*HEADER    METAL BINDING PROTEIN                   17-DEC-98   1B4C              
*TITLE     SOLUTION STRUCTURE OF RAT APO-S100B USING DIPOLAR COUPLINGS           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: S-100 PROTEIN, BETA CHAIN;                                 
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 SYNONYM: S100B, S100BETA;                                            
*COMPND   5 ENGINEERED: YES;                                                     
*COMPND   6 OTHER_DETAILS: S100B IS A HOMODIMER OF S100BETA SUBUNITS             
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
*SOURCE   3 ORGANISM_COMMON: RAT;                                                
*SOURCE   4 GENE: S100BETA FROM RATTUS NORVEGICUS (RAT);                         
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_STRAIN: HMS174(DE3);                               
*SOURCE   7 EXPRESSION_SYSTEM_PLASMID: PET11B;                                   
*SOURCE   8 OTHER_DETAILS: SEE MAIN REFERENCE                                    
*KEYWDS    S100BETA, S100B, NMR, DIPOLAR COUPLINGS, EF-HAND, S100                
*KEYWDS   2 PROTEIN, CALCIUM- BINDING PROTEIN, FOUR-HELIX BUNDLE, THREE-         
*KEYWDS   3 DIMENSIONAL STRUCTURE, SOLUTION STRUCTURE                            
*EXPDTA    NMR, 21 STRUCTURES                                                    
*AUTHOR    D.J.WEBER, A.C.DROHAT, N.TJANDRA, D.M.BALDISSERI                      
*REVDAT   3   28-JAN-00 1B4C    1       JRNL                                     
*REVDAT   2   29-DEC-99 1B4C    4       HEADER COMPND REMARK JRNL                
*REVDAT   2 2                   4       ATOM   SOURCE SEQRES                     
*REVDAT   1   30-DEC-98 1B4C    0                                                

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn)
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************





!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!INTRA
!I assign (segid="sbm1" and resid 1 and name ha) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 1 and name ha) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 4.66d, , 0}                 

!amb assign (segid="sbm1" and resid 1 and name hb) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 1 and name hb) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
!       {, , , }

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2

!INTRA
assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.7
!       {m, 4.04, 8}

assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.1
!       {s, 2.08, 10}
!
!assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.7
!       {m?, 2.46, 10}

!remove 1ha-2hn b/c dispersive and very weak in 3d

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!INTRA
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.7
!       {m, 4.04, 9, 0}

!S assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.4
!S assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.4
!       {d', m, 4.04, 10?, 2.9, amb ovlp 10ha} shows in 3D and 4D

assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.1
!       {b<, s, 1.89, 11ov?, 0.6}

!S assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.7
!S assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.7
!       {b>, m?, 1.75, 10, 0} ovlp? 39hb* at 1.73

!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
!       {vw, 1.54, 1, 0, amb}, not sure if hg @ 1.21 or 1.54, think 1.54 based on 4Dcc for hd1&2

!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 3 and name hn) 1.8 0 3.2
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 3 and name hn) 1.8 0 3.2
!       {d', w, 0.99, 3, 2.9}

!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 3 and name hn) 1.8 0 3.2
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 3 and name hn) 1.8 0 3.2
!       {d'', w, 0.75, 3, 2.9, amb}

!NOTES 3D NOESY: noesy100- 201 98 29
!       ovlps hn62(E2) in 1H and one 15N plane away
!       NN (hn55) 129, ovlps hn62(E2)
!       (nh- 8.94; n= 121.37) hn70

!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
!       NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find

!Leu 3c (nh- 8.92; n= 121.62) hn71
!       overlaps L3a in 1H and 15N in 3D





!Glu 4a

!INTRA
!I assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 3.27, 5, 0}

assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.7
!       {m, 2.24, 8ov, 1}, E4ahn at 2.24 seen by E4bhn also

!amb assign (segid="sbm1" and resid 4 and name hg*??) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name hg*??) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 2.43, 6, 1.0, amb}


!NOTES 3D NOESY: noesy100-273 129 31 
!       NN-1 (hn70/71) 98, could ovlp nn-2
!       NN-2 (hn62),  could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33 
!       K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33





!Lys 5a

!INTRA
assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 1.7
!       {m, 3.90, 7, 0}

assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 5 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 5 and name hn) 1.8 0 1.1
!       {s, 1.89, 11, 1}

!assign (segid="sbm1" and resid 5 and name hg*) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 5 and name hg*) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 1.43, 3, 1}

assign (segid="sbm1" and resid 5 and name hd*) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name hd*) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w?, 1.65 ovlp 6hb*?, 11, 1}

!I assign (segid="sbm1" and resid 5 and name he*) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 5 and name he*) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 2.90, 5*, 1}


!NOTES 3D NOESY: noesy100- 233 112 35
!       (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30 
!       A6a NN (hn83) 131, could ovlp nn-1
!       NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
!       NN-3 (hn62) 97, could ovlp NN-2

!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35  
!       NN-1 (hn55), could ovlp nn 
!       NN (hn83)  131, could ovlp nn-1
!       NN-2 (hn70/71) 98, could ovlp NN-3
!       NN-3 (hn62) 98, could ovlp NN-2 
!4D CN: 1.65 may be hd and hg

!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34  





!Ala 6a

!INTRA
!I assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
!       {w, 4.28, 5, 0}

assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
!       {s, 1.67, 18, 1.1} could have inter contribution from A9hb*


!NOTES 3D NOESY: noesy100- 279 131 26
!       aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak

!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
!       M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
!       K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
!       V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
!       L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
!       E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find





!Met 7

!INTRA
!I assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w, 4.80, 3, 0} 

assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 2.4
!       {mw, 4.75, 8, 1.5}

assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.1
!       {b<, s?, 2.54, 12?, 0.6} 

!RS assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.7
!       {b>, m, 2.11, 8, 0}

!I assign (segid="sbm1" and resid 7 and name hg*) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 7 and name hg*) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w, 2.85, 6, 1.0, cn}


!NOTES 3D NOESY
!       noesy100- 254 121 39
!       (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
!       V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
!       K5 bN-1 (hn83) 365, ovlps L44hb and hg
!       K5 NN-2  (hn24), could ovlp nn, as well as L44,N38
!       A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
!       L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
!       same coordinates as N38
!       ha dispersive in 3D 5 ctrs in 4D go with 3




!Val 8a

!INTRA
!I assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 3.52, 6, 0}

assign (segid="sbm1" and resid 8 and name hb) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 8 and name hb) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
!       {s, 2.24, 10, 0}

!assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
!       {g<, s, 1.24, 10, 2.2}

!I assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {g>, w, 0.97, 6, 2.2}


!NOTES 3D NOESY: noesy100- 239 113 33
!       (nh- 8.50ppm; n= 199.20) hn43 
!       NN-1 (hn8) 8.33, 121, could ovlp NN+2
!       NN+2 (hn52) 8.29, could ovlp nn-1
!       aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
!       NN-1 (hn) 8.33ppm, (),could ovlp hn42
!       NN+2 (hn65) 8.4ppm, (), could ovlp hn42 





!Ala 9

!INTRA
!I assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.5
!I assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.5
!       {m?, 4.28, 7?, 0}

assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
!       {s, 1.65, 11, 1.1}


!NOTES 3D NOESY:
!       noesy100- 307 143 27
!       (nh- 7.71ppm; n= 122.98) hn81
!       V8a or b NN-1 (hn43) 114, could ovlp nn+2
!       L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
!       M7 NN-2 (hn8) 8.33ppm, could ovlp nn
!       I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1





!Leu 10a

!INTRA
!I assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.7
!       {m, 4.12, 9, 0}

!I assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 10 and name hd*) 1.8 0 0.9
!I assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 10 and name hd*) 1.8 0 0.9
!       {d'', s, 4.12, >10}

assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
!       {s, 2.52, 10, 0.6}

!I assign (segid="sbm1" and resid 10 and name hg?) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 10 and name hg?) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.7
!       {m, 2.00, 12, 0, amb}, not sure which is 10hg, above or below

!I assign (segid="sbm1" and resid 10 and name hg?) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 10 and name hg?) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.7
!       {m, 1.81, ?, 0}

!I assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {d', w, 1.08, 6, 2.9}

!I assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {d'', w, 1.02, 5, 2.9}


!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a

!INTRA
!I assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {vw, 3.39, 2, 0}

assign (segid="sbm1" and resid 11 and name hb) (segid="sbm1" and resid 11 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 11 and name hb) (segid="sbm2" and resid 11 and name hn) 1.8 0 1.7
!       {m, 1.67, 8, 0}

!amb assign (segid="sbm1" and resid 11 and name hg1*) (segid="sbm1" and resid 11 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 11 and name hg1*) (segid="sbm2" and resid 11 and name hn) 1.8 0 ?
!       {, 1.81, ?, ?}

!amb assign (segid="sbm1" and resid 11 and name hd*) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hd*) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {vw, 0.12, 2ov, 1.5, amb}

!amb assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {vw, 0.15, 2ov, 1.5, amb}


!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12

!INTRA
!I assign (segid="sbm1" and resid 12 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 12 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 4.26, 6*, 0}

assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
!       {b<, s, 2.90, 9/~20, 0.6}

!RS assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.7
!       {b>, m, 2.81, 7/~20, 0.6}


!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13

!INTRA
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s, 3.82, 10, 0}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s, 2.30, 13, 0}

!assign (segid="sbm1" and resid 13 and name hg2*) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 13 and name hg2*) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s, 1.21, 15, 2.7}


!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b

!INTRA
assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.5
assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.5
!       {m, 3.52, 9, 0}

!RS assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.7
!       {m, 3.14, 9, 1.0}

assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.1
!       {s, 2.68, 10, 0.6}

assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 6.24, 3, 2.4}

!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 7.11, 5, 2.4}, could be to F73he* also

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15

!INTRA
!I assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 5.15, 7*, 0}

assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 15 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 15 and name hn) 1.8 0 1.7
!       {m?, 3.20, 4, 0.6} med-stg relative to diagonal

!RS assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 15 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 15 and name hn) 1.8 0 1.7
!       {m?, 3.09, 4, 0.6} med-stg relative to diagonal

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16

!INTRA
assign (segid="sbm1" and resid 16 and name ha) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.5
assign (segid="sbm2" and resid 16 and name ha) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.5
!       {m, 3.82, 8, 0} 

assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.1
!       {b<, s?, 2.41, 15/>10, 0.6, cn} 

!R assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.1
!       {b>, s?, 2.14, 16/>10, 0, cn} 

!assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.5
!assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.5
!       {g', m, 2.47, 10/9, 0, cn} 

!R assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
!       {g'', w?, 2.22, 9/7, 0, cn} 

!I assign (segid="sbm1" and resid 16 and name he2*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 16 and name he2*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {e2', vw, 7.11, 5*, 1.0} 

!I assign (segid="sbm1" and resid 16 and name he2*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 16 and name he2*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {e2'', vw, 6.78, *, 1.0} 

!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17

!INTRA
assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.1
!       {s, 4.15, 10, 0}

assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.1
!       {s, 2.65, >10, 1}

!I assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 3.2
!       {w, 7.30, 6, 3.4}

!amb assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
!       {m?, 7.30, ovlps 17hn, 2.4}

!SD? assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 6.68, 2, 2.4}

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18

!INTRA
!I assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 4.01, 5*, 0}

!I assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 3.49, 3*, 1}

!? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 18 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 18 and name hn) 1.8 0 ?
!       {vw, 2.38, 6*, ?}, Q16hb1 2.41, E31hg* 2.35 (E31hg* not see pk @ 9.64), or Y17hb2?

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19

!INTRA
assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 19 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 19 and name hn) 1.8 0 1.7
!       {s, 3.98, 8, 1.0} looks stg relative to diagonal ?

!RS assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 19 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 19 and name hn) 1.8 0 1.1
!       {s, 3.71, 8, 1.0} looks stg relative to diagonal ?


!AMB
!amb/art assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 2.38, 3*, 1.0, amb}, could be 16hb1 2.41 ?, 31hg* at 2.35

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20

!INTRA
assign (segid="sbm1" and resid 20 and name ha) (segid="sbm1" and resid 20 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 20 and name ha) (segid="sbm2" and resid 20 and name hn) 1.8 0 1.7
!       {s, 3.96, 10, stg in 4d}

assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 20 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 20 and name hn) 1.8 0 1.7
!       {s, 1.86, >10, 1}

!assign (segid="sbm1" and resid 20 and name hg*) (segid="sbm1" and resid 20 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 20 and name hg*) (segid="sbm2" and resid 20 and name hn) 1.8 0 1.7
!       {g', m, 1.78, 10, cn}

!RS assign (segid="sbm1" and resid 20 and name hg*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 20 and name hg*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w, 1.59, 6}

!I assign (segid="sbm1" and resid 20 and name hd*) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 20 and name hd*) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
!       {vw, 3.17, 1}


!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21

!INTRA
!I assign (segid="sbm1" and resid 21 and name ha) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 21 and name ha) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
!       {w, 4.20, 12&4, 0}

assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
!       {b<, m, 2.08, 9/7, 0.6}

!amb/RS assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 21 and name hn) 1.8 0 1.7
!amb/RS assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 21 and name hn) 1.8 0 1.7
!       {b>, m?, 1.89, 12ov/6, 0.6} 20hb* at 1.86

!assign (segid="sbm1" and resid 21 and name hg*) (segid="sbm1" and resid 21 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 21 and name hg*) (segid="sbm2" and resid 21 and name hn) 1.8 0 1.7
!       {m, 2.18, 10/~8, 1}

!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22

!INTRA
!R assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 22 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 22 and name hn) 1.8 0 1.7
!       {a', m, 3.90, 10, 1.0}

assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 22 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 22 and name hn) 1.8 0 1.7
!       {a'', s, 3.68, >10, 0}

!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23

!INTRA
assign (segid="sbm1" and resid 23 and name ha) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 23 and name ha) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {m, 4.48, 8, 0, cn, amb}

assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {b<, m, 2.73, 10, 0.6}

!RS assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {b>, m, 2.62, 10, 0.6

!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 4.69, 4*, 0, amb}

!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24

!INTRA
!I assign (segid="sbm1" and resid 24 and name ha) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 24 and name ha) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {vw, 4.26, 1, 0}

assign (segid="sbm1" and resid 24 and name hb*) (segid="sbm1" and resid 24 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 24 and name hb*) (segid="sbm2" and resid 24 and name hn) 1.8 0 1.1
!       {s, 1.67, 9, 1}

!I assign (segid="sbm1" and resid 24 and name hg*) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 24 and name hg*) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {w, 1.13, 6, 1}

!? assign (segid="sbm1" and resid 24 and name hd*) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!? assign (segid="sbm2" and resid 24 and name hd*) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 1.51?, 8*, 1.0}, 26hd* at 1.51, not sure about 24hd*

!? assign (segid="sbm1" and resid 24 and name he*) (segid="sbm1" and resid 24 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid 24 and name he*) (segid="sbm2" and resid 24 and name hn) 1.8 0 ?
!       {, ?, , 1.0}

!AMB
!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 0.72-5, 1, 1.5, amb}, 40hd2* 0.72, 3hd2* 0.75, 44hd** 0.75, 77hg1*, 0.77

!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 7.08, 2*, 0} , could be 14hd* at 7.11

!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 2.22, ~5*, 0, amb}

!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 2.43, 1*, 0, amb}

!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25

!INTRA
!I assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 3.2
!       {w, 4.90, 0/4}

!R assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 3.2
!       {b<, w, 3.68, 4}

assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 1.1
!       {b>, s, 3.25, 8}        stg relative to other pks

!AMB
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 3.52, 3*, 0, amb} 

!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 5.34, 7*, 0} , D69ha sees wk pk @ 9.10, K26ha sees vw pk @ 9.19 - ??

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26

!INTRA
assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 1.1
!       {s?, 5.37, 9}

assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 1.1
!       {s, 1.73, >10}

!I assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {g', w, 1.51, 6, cn}

!I assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {g'', w, 1.26, 3, cn}

!I assign (segid="sbm1" and resid 26 and name hd*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name hd*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {w, 1.51, 4, 1, cn}

!I assign (segid="sbm1" and resid 26 and name he*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 26 and name he*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {e', vw, 3.03, 8*, 1.0}

!I assign (segid="sbm1" and resid 26 and name he*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name he*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {e'', w, 2.73, 3, 1.0}

!I assign (segid="sbm1" and resid 26 and name he*) (segid="sbm1" and resid 26 and name hg*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 26 and name he*) (segid="sbm2" and resid 26 and name hg*) 1.8 0 3.2
!       {w, 3.00, 4, 2.0}

!assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 26 and name hg*) 1.8 0 3.2
!assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 26 and name hg*) 1.8 0 3.2
!       {w, 5.37, 3, 0.6}

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27

!INTRA
!I assign (segid="sbm1" and resid 27 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 27 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 4.80, *, 0}

assign (segid="sbm1" and resid 27 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 27 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 1.5
!       {m, 4.84, 9, 1.7}

!amb/R assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
!amb/R assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {m?, 1.51, 12ov, 0.6} 26hg1 and 26hd* at 1.51

assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {m, 1.26, 9 ov?, 0.6}

!I assign (segid="sbm1" and resid 27 and name hg) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 27 and name hg) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {m?, 1.51, 12ov, 0}

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 27 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 27 and name hn) 1.8 0 2.4
!       {mw, 0.61, 7, 3.4?} 

        
!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28

!INTRA
!I assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 28 and name hg*) 1.8 0 4.2
!I assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 28 and name hg*) 1.8 0 4.2
!       {vw, 9.19, 1, 1.0}

!I assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w, 4.93, 3, 0}

!I assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 28 and name hg*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 28 and name hg*) 1.8 0 3.2
!       {w, 4.89, 4, 1.0}

!I assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 28 and name hd*) 1.8 0 4.2
!I assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 28 and name hd*) 1.8 0 4.2
!       {vw, 4.89, 2, 1.0}

!R assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {b<, w?, 2.35, 9/4 ovlp 31hg*?, 0.6, cn}

assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 1.7
!       {b>, m, 1.73ov, 8, 0.6, cn}

!assign (segid="sbm1" and resid 28 and name hg*) (segid="sbm1" and resid 28 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 28 and name hg*) (segid="sbm2" and resid 28 and name hn) 1.8 0 1.7
!       {m, 1.54, 9, 1, cn}

!I assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w, 1.73 ov?, 5, 1, cn}

!I assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 3.01, 6*, 1}

!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 3.82, 1*, 0}, 13ha 3.82, 16ha 3.82, 60ha 3.85, 29ha 3.77

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29

!INTRA
assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
!       {m, 3.77, 9/5}

assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.1
!       {s, 2.30, >10}

!assign (segid="sbm1" and resid 29 and name hg*) (segid="sbm1" and resid 29 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 29 and name hg*) (segid="sbm2" and resid 29 and name hn) 1.8 0 2.4
!       {mw?, 1.78, 10} some SD??

!I/RS assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
!I/RS assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
!       {d', m, 1.53, 10ov?} 

!I assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
!       {d'', m, 1.07, 8, 1.0} 

!I assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 2.81, 3, 1} 

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30

!INTRA
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.1
!       {s, 4.17, 10, 0}

assign (segid="sbm1" and resid 30 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 30 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.1
!       {s, 3.88, >10, 1}

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31

!INTRA
!I assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 4.31, 4, 0}

assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
!       {b<, s, 2.52, >10&9, 0.6}

!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
!       {b>, m?, 2.05, 9&4, 0.6}

!assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
!       {m, 2.35, >10ov/~10, 1.0} 28hb1 ovlps

!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32

!INTRA
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {s, 4.01, 10, 0}

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 2.4
!       {d', s, 3.97, 12, 2.2}

!amb/RS assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
!amb/RS assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m?, 2.16, ~13/2, 0.6}

assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {s, 1.35, ~16/~10, 0.6}

!amb assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m?, 1.51, 10, 0} 27hb1 also at 1.51 and could be as close

!I/RS assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!I/RS assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {d', vw, 1.21, 2, 2.9, amb}

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {d'', w, 0.94, 6, 2.9, ncn}


!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33

!INTRA
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.7
!       {s, 3.49, >10, 0}

assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.7
!       {b<, s, 1.94, 15, 0.6}

!R assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 1.65, 6, 0, ncn}

!amb assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {g', w?, 1.37, 8ov/2, 1.0, ncn} ovlps 32hb2 at 1.35

!amb assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {g'', w?, 1.21, 10ov/0, 1.0, ncn} 32hd1*? at 1.21 and 60hb2 at 1.24

!I assign (segid="sbm1" and resid 33 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 33 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 2.16, ~7ov/3, 1.0, ncn} 

!I assign (segid="sbm1" and resid 33 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 33 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 1.65, 6ov/2, 1.0, ncn} 

!I assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 2.90, 3, 1, n}

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34

!INTRA
assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {s, 4.04, >10, 0} 

assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {s, 2.33, ~15 ovlp, 0.6} 

!I/RS assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
!I/RS assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
!       {s, 2.19, ~15, 0.6}

!assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {m, 2.46, 9/~10, 1.0, ncn} 

!RS assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {m, 2.28, 10/~10, 1.0, ncn} 

!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35

!INTRA
assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {s, 3.58, >10, 0}

assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.7
!       {d', m, 3.55, 8, 2.2}

!RS assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {m?, 1.67, ~15ov?/8, 0.6} 35hg may ovlp but think it is at 0.78

assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {s, 0.94, ~15/~15, 0.6}

!amb assign (segid="sbm1" and resid 35 and name hg?) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 35 and name hg?) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w?, 0.77, 8, 0} other possibilities at 0.77 L3hd2* and V77hg1* - both look too far, 36hg12?

!amb assign (segid="sbm1" and resid 35 and name hg?) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 35 and name hg?) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.1
!       {w?, 1.67, >10ov/3, 0} ovlp 35hb1?, previously assigned 1.72/36.2 - dont think so

!I assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {d', m?, 0.61, 9, 2.9}

!I assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {d'', m?, 0.39, 9/?, 2.9, n}

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36

!INTRA
assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {s, 3.22, 10, 0}

!assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 3.48, 12/ov, 1.5}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 3.48, 8, 1.5}

assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {s, 1.75, 15/>20, 0}

!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {g1', w, ~1.75, 15/4, 1.0, cn}

!I assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!I assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!       {g1', w, ~1.75, 7, 2.5}

!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {g1'', w?, ~0.78, >10/1ov, 1.0, cn} 36hg2* and 35hg also at ~0.78

!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w?, 0.78ov, >10/5, 1.5} 36hg12 and 35hg also at ~0.78

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {w?, 0.59, 10ov/5, 1.5} 35hd1* at 0.61 close to 36hn, probably closer than 36hd*

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37

!INTRA
assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {s, 4.20, 10, 0}

assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {s, 2.71, ~15/~15, 0.6}

!R assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {m, 2.57, >10/8, 0.6}

!amb assign (segid="sbm1" and resid 37 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 37 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 7.18, 9*, 1.0??} ovlps 38hn at 7.19

!amb assign (segid="sbm1" and resid 37 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 37 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 6.31, 2, 1.0}

!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38

!INTRA
assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
!       {s, 4.66, >10, 0, cn}

assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
!       {s, 3.03, ~15/7, 0.6}

!RS assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.1
!       {s, 2.81, ~15/7, 0.6}

!I assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 7.56, 2, 1.0}

!I assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 7.06, 1, 1.0}

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39

!INTRA
!I assign (segid="sbm1" and resid 39 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 39 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 4.83, 3*, 0}

assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.7
!       {m, 1.73, 8, 1}

!amb assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.5
!       {m, 2.79, 10 ovlp, 1.0} 38hb2 also at 2.79

!I assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 2.35, 4, 1.0, ncn}


!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40

!INTRA
!I assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 5.04, 4, 0, ncn}

assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {m, 5.04, 11, 2.2}

assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.7
!       {m, 2.05, 10/5, 0.6, ncn}

!amb assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 1.83, 8/2, 0.6, ncn} ovlps 39hb* at 1.73

!I assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 1.47, 6, 0, ncn}

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {d', w, 0.91, 5, 2.9, ncn} V80hg2* at 0.94

!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {d'', w, 0.75, 9ovlp, 2.9, amb} 44hd*, 3hd2* and V77hg1* also near 0.75

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d

!INTRA
assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 41 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 41 and name hn) 1.8 0 1.7
!       {m, 4.01, 9}

assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm1" and resid 41 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm2" and resid 41 and name hn) 1.8 0 1.1
!       {s, 3.85, 11}



!AMB
!amb assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 8.33, 5*, 0}, 7hn, 38hn, F43hn, or L44hn ??

!?!assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!?!assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 1.73-5, 8*, 0}, too many choices - all 41 multiples see it

!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d

!INTRA
!I assign (segid="sbm1" and resid 42 and name ha) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 42 and name ha) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {?, 4.64, ?, 0}

!I assign (segid="sbm1" and resid 42 and name hb*) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 42 and name hb*) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {b<, vw, 3.60, 2, 0.6}

!I assign (segid="sbm1" and resid 42 and name hb*) (segid="sbm1" and resid 42 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 42 and name hb*) (segid="sbm2" and resid 42 and name hn) 1.8 0 3.2
!       {b>, w, 3.33, 3, 0.6}

!AMB
!M assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 0.74, 4*, ?} , too many choices

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d

!INTRA
!I assign (segid="sbm1" and resid 43 and name ha) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 43 and name ha) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
!       {vw, 4.64, 4*, 0} 

assign (segid="sbm1" and resid 43 and name hb*) (segid="sbm1" and resid 43 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 43 and name hb*) (segid="sbm2" and resid 43 and name hn) 1.8 0 1.7
!       {m?, 3.39, 5, 1.0} 

assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 43 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 43 and name hn) 1.8 0 3.2
!       {w, 7.17, 3, 2.4, amb}

!I assign (segid="sbm1" and resid 43 and name he*) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 43 and name he*) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
!       {vw, 7.36, 4*, 2.4, amb} 

!AMB

!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d

!INTRA
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 44 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 44 and name hn) 1.8 0 1.7
!       {m, 4.04, 8, 0} 

!amb assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
!       {b<, w?, 1.75, 10ov, 0.6}

assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 44 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 44 and name hn) 1.8 0 1.1
!       {b>, s, 1.62, 10, 0.6}

!amb assign (segid="sbm1" and resid 44 and name hg) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hg) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
!       {w?, 1.75, 10ov, 0} 

!I assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 44 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 44 and name hn) 1.8 0 1.7
!       {m, 0.78, 10, 2.3} 

!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45

!INTRA
assign (segid="sbm1" and resid 45 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 45 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.1
!       {s, 4.23, 10} 

assign (segid="sbm1" and resid 45 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 45 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.1
!       {s, 2.24, 10}

!assign (segid="sbm1" and resid 45 and name hg*) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 45 and name hg*) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.7
!       {g', m, 2.79, 10} 

!RS assign (segid="sbm1" and resid 45 and name hg*) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 45 and name hg*) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.7
!       {g'', m, 2.35, 8, 1.0} 


!AMB
!amb/art? assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 4.68, 5, 0, cn}, chem shift 84ha not in 3D; could be 42ha as assigned

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 

!INTRA
!I assign (segid="sbm1" and resid 46 and name ha) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 46 and name ha) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 4.64, 4*&6, 0} 

assign (segid="sbm1" and resid 46 and name hb*) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 46 and name hb*) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 1.97, 8, 1} 

!assign (segid="sbm1" and resid 46 and name hg*) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 46 and name hg*) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 2.22, 10, 1} ovlps 46hb<

!AMB
!amb assign (segid="sbm1" and resid C and name hb?) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid C and name hb?) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 1.97, 9, 0, cn} , E91hb1, 5hb*, 55hb*, 31hb2

!amb/art? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 1.10, 6*, 1.0}, could be 80hg1* at 1.10; 47hg12 at 1.07

!amb assign (segid="sbm1" and resid  and name h?) (segid="sbm1" and resid 46 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h?) (segid="sbm2" and resid 46 and name hn) 1.8 0 ? 
!       {w, 1.78, 5, , }, 44hg, 47hb, or 47hg11

!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47

!INTRA
!assign (segid="sbm1" and resid 47 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.1
!assign (segid="sbm2" and resid 47 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.1
!       {s, 3.90, 10, 1.5}

!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 3.83, 2, 1.5}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 

!nitrogen data too weak

!INTRA

!SEQ

!MED

!LONG

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49

!INTRA
!I assign (segid="sbm1" and resid 49 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 49 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 4.80 5, cn} 

assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.1
!       {b<, s, 2.09, >10ovlp/~10, 0.6, cn} 

!RS assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
!       {m, 2.03, >10ovlp/~10, 0.6} 

!amb assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
!       {g', m, 2.28, 8ovlp/8, 1.0, cn}

!amb assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
!       {m, 2.13, >10ovlp/7, 1.0, cn} 50hb1 at 2.16

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50 - INTRA
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.7
!       {s, 3.66, 12}{DJW lowered this to 1.7} 

assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.7
!       {b<, s, 2.16, 18/6} 49hg2 at 2.13 ?

!RS assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.1
!       {b>, s, 1.94, 15/8} 

!amb assign (segid="sbm1" and resid 50 and name hg*) (segid="sbm1" and resid 50 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 50 and name hg*) (segid="sbm2" and resid 50 and name hn) 1.8 0 3.2
!       {w, 2.35, 9ov/4} 51hg* also at 2.35

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51

!INTRA
assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {s, 4.09, >10, 0} 

assign (segid="sbm1" and resid 51 and name hb*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name hb*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {s, 2.05, >10ov?/>10, 0} 

!amb assign (segid="sbm1" and resid 51 and name hg*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 51 and name hg*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {m?, 2.35, >10/~10, 0} 50hg* also at 2.35

!AMB
!art? assign (segid="sbm1" and resid X and name hb?) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid X and name hb?) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {vw, 2.79, 2, 0, ncn}, X= N37hb1, N38hb2, F76hb2 - dont like any

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52

!INTRA
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
!       {m, 3.63, 8, 0} 

assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
!       {s, 2.11, 13, 0} 

!assign (segid="sbm1" and resid 52 and name hg2*) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 52 and name hg2*) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.1
!       {s, 1.02, 11, 1.5, g<} 

!assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
!       {w?, 0.83, 9/4, 1.5, g>} 

!AMB

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53

!INTRA
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.7
!       {m, 3.36, 9, 0}

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.7
!       {s, 2.08, >10/ovlp, 0}

!I assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
!       {w, 0.96, 5/ovlp, 1.5, cn} 

!assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.1
!       {s, 0.90, >10, 1.5, cn} 


!AMB

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54

!INTRA
assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.7
!       {m, 4.28, 9, 0} 

assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.7
!       {s, 2.65, >10, 1} 

!AMB
!art? assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 54 and name hn) 1.8 0 6.6
!art? assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 54 and name hn) 1.8 0 6.6
!       {vw, 7.30, 7*, 2.4}, shoulder of bigger peak

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55

!hn nearly ovlps E49

!INTRA
assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
!       {s, 4.15, 10, 0} 

assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
!       {s, 1.97, ~10, 1, cn} 

!assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 55 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 55 and name hn) 1.8 0 2.4
!       {mw, 1.51, 7, 1, cn} 

!amb assign (segid="sbm1" and resid 55 and name hd*) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 55 and name hd*) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
!       {m, 1.65?, 7, 1, cn} 

!I assign (segid="sbm1" and resid 55 and name he*) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 55 and name he*) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {vw, 2.92, 9*, 1, cn} 


!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56

!INTRA
assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.7
!       {s, 3.60, >10, 0} 

assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.7
!       {s, 2.35, >10ov bn+1, 0}

!assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
!       {s, 1.21, >>10, 1.5} 

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 56 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 56 and name hn) 1.8 0 2.4
!       {mw?, 0.83, 10, 1.5} 

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57

!INTRA
assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {s, 4.03, 10, 0}

assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {b<, s, 2.33, >10ov, 0.6, cn/amb} 

!R assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {b>, m, 1.89, 10, 0.6} 

!assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {m?, 2.84, >10, 1.0, cn} viol with stg asbd8

!? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 57 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 57 and name hn) 1.8 0 ?
!       {?, 1.99, ?, 1.5} 

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58

!INTRA
assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {s, 4.04, 15, 0} 

assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {s, 2.13, 15, 1} 

!assign (segid="sbm1" and resid 58 and name hg*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 58 and name hg*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {m, 2.38, 11&10, 1.0}

!I assign (segid="sbm1" and resid 58 and name hg*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 58 and name hg*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {m?, 2.27, 12&4, 1.0} 

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59

!INTRA
assign (segid="sbm1" and resid 59 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 59 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
!       {s, 3.98, 15} 

assign (segid="sbm1" and resid 59 and name hb) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 59 and name hb) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
!       {m, 4.42, 9} 

!assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
!       {m?, 1.37, 11} 

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61

!INTRA
assign (segid="sbm1" and resid 61 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 61 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
!       {s, 4.39, >10}

assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
!       {s, 2.65, 16} 

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62

!INTRA
assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.2
!       {s, 4.12, 16, 0} 

assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.2
!       {s, 2.11, 18, 1} 

assign (segid="sbm1" and resid 62 and name hg*) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name hg*) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.2
!       {m?, 2.38, 11} 

!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63

!INTRA
assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.2
!       {m, 5.02, 9, 0} 

assign (segid="sbm1" and resid 63 and name hb*) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 63 and name hb*) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.2
!       {s, 2.57, 12, 1} 

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]



!Gly 64

!INTRA
assign (segid="sbm1" and resid 64 and name ha*) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 64 and name ha*) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.2
!       {s, 3.93, 14, 0} 

!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn



!Asp 65

!INTRA
assign (segid="sbm1" and resid 65 and name ha) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 65 and name ha) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.7
!       {m/s, 4.88, 8} 

!R assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.1
!       {b<, s, 2.81, 11} 

assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.2
!       {b>, s, 2.60, 15} 

!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66

!INTRA
assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 66 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 66 and name hn) 1.8 0 1.2
!       {a>, s, 3.88, 14} 

!RS assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 66 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 66 and name hn) 1.8 0 1.7
!       {a<, s, 4.15, 11} 

!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4



!Glu 67

!INTRA
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.7
!       {m-s, 5.07, 8, 0} 

assign (segid="sbm1" and resid 67 and name hb*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 67 and name hb*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.2
!       {s, 1.97, 14ov, 1} 

assign (segid="sbm1" and resid 67 and name hb*) (segid="sbm1" and resid 67 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 67 and name hb*) (segid="sbm2" and resid 67 and name ha) 1.8 0 1.2

assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 67 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 67 and name ha) 1.8 0 3.2

!I assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.7
!       {g', m, 2.38, 8, 1.0, cn} 

!I assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {g'', vw, 2.03, ?/1, 0, cn} 

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1



!Cys 68

!INTRA
assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.2
!       {ms, 5.18, 9} 

!R assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.7
!       {b<, m, 3.11, 8} 

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.1
!       {b>, s, 2.84, 11} 

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 68 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 68 and name ha) 1.8 0 1.2


!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4





!Asp 69

!INTRA
assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 1.2
!       {m, 5.34, 8} 

!R assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 2.4
!R assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 2.4
!       {b<, w, 3.55, 6} 

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 1.2
!       {b>, m?, 2.79, 10?} 

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 69 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 69 and name ha) 1.8 0 1.2

!NOTES 3D NOESY: noesy100- 233 111 27


!Phe 70 

!INTRA
assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.7
!       {w, 3.39, 3; but med rel to others} 

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.2
!       {s, 2.60, 6}    strong relative to others

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {w, 6.32, 1} 

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 70 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 70 and name ha) 1.8 0 1.2

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 70 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 70 and name ha) 1.8 0 4.2

!I assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {vw, 6.95, 4*}

!amb assign (segid="sbm1" and resid 70 and name hz) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70 and name hz) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {vw, 7.11, 8*} 14he* and 73he* at 7.11 and close in space

!NOTES 3D NOESY: noesy100- 181 89 32



!Gln 71

!INTRA
assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s, 3.55, 15, 0} 

assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s, 2.13, 17ovlp/>10, 1.0} 71hg2 at 2.16?, 72hb2 at 2.09 should be wk

!assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.7
!       {g', m, 2.30, 14ovlp/10, 1.0} 72hg2 at 2.33?

!RS assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.7
!       {g'', m, 2.16, 17ovlp/10, 1.0} 71b* at 2.13

!I assign (segid="sbm1" and resid 71 and name he2*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 71 and name he2*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {e2', vw, 7.32, 1ov?, 1.0}

!assign (segid="sbm1" and resid 71 and name he2*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name he2*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {e2'', vw, 6.73, 3*, 1.0}

assign (segid="sbm1" and resid 71 and name he2*) (segid="sbm1" and resid 71 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 71 and name he2*) (segid="sbm2" and resid 71 and name ha) 1.8 0 4.2

assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 71 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 71 and name ha) 1.8 0 1.7

assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 71 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 71 and name ha) 1.8 0 1.7

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2


!Glu 72

!close to Q16 in 1H and 15N

!INTRA
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
!       {s, 4.01, 12, 0} 

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.2
!       {b<, s, 2.35, 17, 0.6}

!RS assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.7
!       {b>, m, 2.09, 8, 0.6} 

assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.7
!       {g', m, 2.46, 9, 1.0} 

assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 72 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 72 and name ha) 1.8 0 1.7

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 72 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 72 and name ha) 1.8 0 1.2

!RS assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.7
!       {g'', m, 2.33, 8, 1.0} 

!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73

!INTRA
!I assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 4.39, 4, 0} 

assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {s, 3.33, 12, 0.6} 

!RS assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {m?, 3.22, 10, 0.6}

!amb assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {m, 6.92, 7, 2.4, amb} 

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74

!INTRA
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {s, 3.68, 10, 0} 

!amb assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
!       {m, 3.69, 10, 1.5, vvw cfilt}

!R assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {b<, m, 1.67, 13ov, 0.6, amb} 74he* at ~1.64

assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {b>, s, 1.48, 13&10, 0.6, cn}

!assign (segid="sbm1" and resid 74 and name hg*) (segid="sbm1" and resid 74 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 74 and name hg*) (segid="sbm2" and resid 74 and name hn) 1.8 0 2.4
!       {mw?, 1.94, 7, 1, ncn} 

!amb assign (segid="sbm1" and resid 74 and name he*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name he*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 1.64, 13ov, 1.5, amb} 
!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75

!INTRA
assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.7
!       {s, 4.01, 12, 0, cn} 

assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.7
!       {s, 1.24, 19, 1.1} 

!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76

!INTRA
!I assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 4.31, 5, 0, cn} 

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.7
!       {b<, s, 3.06, 13/11, 0.6}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.7
!       {b>, m, 2.81, 10/5, 0.6}

!amb assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.7
!       {m, 7.30, 9, 2.4, amb} 

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77

!INTRA
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 3.44, 11, 0} 

assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 1.73, 15, 0} 

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.7
!       {m?, 0.77, 11, 1.5} 3hd2* may contribute as inter

!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 0.48, 15, 1.5} 


!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78

!INTRA
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s?, 3.66, 10ov, 0} 
 
assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s, 3.96, 13ov, 0}

!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79

!INTRA
assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {s, 3.93, 11} 

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {b<, s, 2.22, 15} 

!I assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.7
!       {b>, m?, 1.92, 13ov?/~9} 79he* at 1.92 also

!I assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
!I assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {g', s, 2.52, 12/~12} 

!I assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {g'', w?, 2.35, 9/5} 

!I assign (segid="sbm1" and resid 79 and name he*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 79 and name he*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w?, 1.92ov, 13} 

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79





!Val 80 - INTRA
assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
!       {s, 3.39, 11}

assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
!       {s, 2.05, 9} 

!assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
!assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
!       {s, 1.10, 14} 

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.7
!       {m?, 0.94, 9ov} 

!assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 1.1
!assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 1.1
!       {s, 3.37, >12, 1.5}


!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81

!INTRA
!I assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {w?, 3.68, 6ov} 

assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.7
!       {m?, 4.26, 8} 

!assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.7
!       {m?, 1.05, 8} 

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82

!INTRA
!I assign (segid="sbm1" and resid 82 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 82 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 3.28, 2} 

!I assign (segid="sbm1" and resid 82 and name hb) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 82 and name hb) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 3.74, 8*}

!assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w?, 0.59, 6} 

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83

!INTRA
assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.7
!       {m, 4.48, 9, cn} 

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.1
!       {s, 1.61, 17}

!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84

!INTRA
!I assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 4.75, 5*} 

!I assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {b<, vw, 2.98, 7*} 

!I assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {b>, vw, 2.73, 1, 0.6} 
!NOTES 3D NOESY: noesy100- 325 151 37





!His 85?  
!INTRA

 
!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?
!INTRA

!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!INTRA

!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88

!INTRA 
assign (segid="sbm1" and resid 88 and name ha) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 88 and name ha) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.1
!       {s, 3.98, 10} 

!I assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.7
!       {b<, m, 3.30, 8/4} 

assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.7
!       {b>, m, 2.95, 10/~10} 

!amb assign (segid="sbm1" and resid 88 and name hd*) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 88 and name hd*) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.1
!       {s, 7.33, 11, amb}

!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 7.14, 8*, 2.4} probably 88he*

!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89

!INTRA
assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.1
!       {s, 4.17, 11} 

!R assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 2.3
!R assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 2.3
!       {b<, m?, 1.97, 12/ov?} 

assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.1
!       {b>, s, 1.81, 14}

!I assign (segid="sbm1" and resid 89 and name hg*) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.7
!I assign (segid="sbm2" and resid 89 and name hg*) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.7
!       {m?, 2.16, 12ov} 

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 
!INTRA
assign (segid="sbm1" and resid 90 and name ha) (segid="sbm1" and resid 90 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 90 and name ha) (segid="sbm2" and resid 90 and name hn) 1.8 0 1.7
!       {m, 4.66, 7, cn} 

!I assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {b<, vw, 3.14, *} 

!I assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!I assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {b>, vw, 3.06, *}

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114



!Glu 91
!INTRA
!I assign (segid="sbm1" and resid 91 and name ha) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 91 and name ha) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
!       {w, 4.04, 5}

!I assign (segid="sbm1" and resid 91 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 91 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
!       {b<, w, 2.00, 3} 

assign (segid="sbm1" and resid 91 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 91 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 1.7
!       {b>, m, 1.86, 8} 

!I assign (segid="sbm1" and resid 91 and name hg*) (segid="sbm1" and resid 91 and name hn) 1.8 0 3.2
!I assign (segid="sbm2" and resid 91 and name hg*) (segid="sbm2" and resid 91 and name hn) 1.8 0 3.2
!       {w, 2.16, 4} 

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn) 
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************





!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!SEQ
!M assign (segid="sbm1" and resid 0 and name ha) (segid="sbm1" and resid 1 and name hn) 1.8 0 3.2
!M assign (segid="sbm2" and resid 0 and name ha) (segid="sbm2" and resid 1 and name hn) 1.8 0 3.2
!       {w, 3.82, 5, 0}

assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 8.93, 4*, 0}

!AMB
!amb assign (segid="sbm1" and resid  and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid  and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
!       {, 0.61, 2*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 1.70, ?*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 2.60, 4*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 8.39, 3*, }

!NOTES 3D NOESY: noesy100-92 51 28
!       NOE, hn[], D2(pt), ovlp
!       NN,98, could ovlp nn+2
!       N+2 (hn70/hn71), 98, could ovlp nn
!       N+3 (hn55), 129
!       N+4 (hn26), 112

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2

!SEQ
assign (segid="sbm1" and resid 1 and name ha) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 1 and name ha) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.1
!       {s, 4.66, 11?, 0, cn, amb}

!R assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 2 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 2 and name hn) 1.8 0 1.1
!       {s?, 8.94, ovlps 2hn, 0}

!remove 1ha-2hn b/c dispersive and very weak in 3d

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!SEQ
assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.1
!       {s?, 8.94, ovlps 3hn, 0}

assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 3 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 3 and name hn) 1.8 0 2.4
!       {mw, 4.04, 8, 0, cn, amb} 

assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.7
!       {m, 2.08, 7, 1}

!amb assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm1" and resid 3 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm2" and resid 3 and name hn) 1.8 0 3.2
!       {w?, 2.47, 13/*, 1}, s in 4D but vw in 3D?

!R assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 3 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 3 and name hn) 1.8 0 1.1
!       {s, 8.11, 14?, 0}, 3a/c see 4ahn at 8.11, 3bhn sees 4bhn at 7.73

!M assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
!       {vw, 2.27, 6*, 1.0, amb}, or inter to 34hg2, 13hb ??

!NOTES 3D NOESY: noesy100- 201 98 29
!       ovlps hn62(E2) in 1H and one 15N plane away
!       NN (hn55) 129, ovlps hn62(E2)
!       (nh- 8.94; n= 121.37) hn70

!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
!       NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find

!Leu 3c (nh- 8.92; n= 121.62) hn71
!       overlaps L3a in 1H and 15N in 3D





!Glu 4a
!SEQ
assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.1
!       {s?, 8.96, 7ov, 0}, 4ahn sees above, 4bhn see 9.04 but is vw, relatively stg for strip
 
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 2.4
!       {mw, 4.04, 5?, 0}

!amb/R assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 1.89, 6ov, 1.0}, not seen by E4bhn
 
assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.1
!       {s?, 1.75, 10 ov?, 1.0} 39hb* may contribute as inter

!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 1.54?, 1, 0, amb}

!SD? assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 0.99d', 2, 2.9, amb}

assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {w, 0.75, 3, 2.9, amb}

assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 1.1
!       {s?, 8.53-8, 7, 0}, this is 5a/chn; vw pk to 5bhn at 7.88 also seen; vice versa for E4bhn
 
!amb/DL assign (segid="sbm1" and resid 5 and name hd*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb/DL assign (segid="sbm2" and resid 5 and name hd*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {w, 1.73, 10 ov, 1} could be 39hb*??

!NOTES 3D NOESY: noesy100-273 129 31 
!       NN-1 (hn70/71) 98, could ovlp nn-2
!       NN-2 (hn62),  could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33 
!       K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33





!Lys 5a

!SEQ
!R assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 1.5
!       {m, 8.09, 7?, 0}, 4bhn vw at 7.79 seen by 5ahn, vw 7.74 by 5chn, w at 7.76 by 5bhn

assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 3.28, 7*, 0}, 4.28 is 4ahn, 5bhn sees 4bhn at 4.33
 
assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 2.24, 4, 1.0, amb} vw or not there for 5bhn

!M assign (segid="sbm1" and resid 6 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
!M assign (segid="sbm2" and resid 6 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 8.20, 4, 0}, this peak only shows for 5b-hn

!NOTES 3D NOESY: noesy100- 233 112 35
!       (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30 
!       A6a NN (hn83) 131, could ovlp nn-1
!       NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
!       NN-3 (hn62) 97, could ovlp NN-2

!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35  
!       NN-1 (hn55), could ovlp nn 
!       NN (hn83)  131, could ovlp nn-1
!       NN-2 (hn70/71) 98, could ovlp NN-3
!       NN-3 (hn62) 98, could ovlp NN-2 
!4D CN: 1.65 may be hd and hg

!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34  





!Ala 6a

!SEQ
assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
!       {s?, 8.55, 10, 0}, above is 5a/c-hn, 6b-hn sees 5b-hn at 7.90 (so does 6a-hn vw)

assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 2.4
!       {mw, 3.90-3, 6, 0}, above is 5a/c-ha, 6b-hn sees 5b-hn at 4.01

assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
!       {s, 1.89, 13?, 1}, above is 5a/c-hb*, 6b-hn sees 5b-hb* at 1.94 9 lvls
 
!amb assign (segid="sbm1" and resid 5 and name hg*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 5 and name hg*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 1.43, 8*, 1.0, amb}, above is 5a-hg*, 6b-hn sees 5b/c-hg* at 1.48

!R assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 6 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 6 and name hn) 1.8 0 1.1
!       {s, 8.33, 10, 0}

!M assign (segid="sbm1" and resid 7 and name hg*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 7 and name hg*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 2.84, 2, 1.0, amb}, notsen by 6b-hn

!NOTES 3D NOESY: noesy100- 279 131 26
!       aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak

!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
!       M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
!       K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
!       V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
!       L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
!       E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find





!Met 7
!SEQ
assign (segid="sbm1" and resid 6 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 6 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.1
!       {s, 8.06, 10, 0}

assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w, 4.28, 2?, 0, amb}

!R assign (segid="sbm1" and resid 8 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 8 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 1.1
!       {s?, 8.5, 9?, 0}

!assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 7 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 7 and name hn) 1.8 0 4.2
!       {vw?, 1.21, 4, 1.5, ncn} viol as wk asbd8

!amb assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {vw, 0.99, 7, 2.9, ncn}

!NOTES 3D NOESY
!       noesy100- 254 121 39
!       (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
!       V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
!       K5 bN-1 (hn83) 365, ovlps L44hb and hg
!       K5 NN-2  (hn24), could ovlp nn, as well as L44,N38
!       A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
!       L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
!       same coordinates as N38
!       ha dispersive in 3D 5 ctrs in 4D go with 3




!Val 8a

!SEQ
assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
!       {s?, 8.3, 7, 0} strong b/c signal split by 2 resonances

assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 2.54, 2, 1.0}

!R assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 8 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 8 and name hn) 1.8 0 1.1
!       {s?, 7.74, 6, 0} strong b/c signal split by 2 resonances

!NOTES 3D NOESY: noesy100- 239 113 33
!       (nh- 8.50ppm; n= 199.20) hn43 
!       NN-1 (hn8) 8.33, 121, could ovlp NN+2
!       NN+2 (hn52) 8.29, could ovlp nn-1
!       aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
!       NN-1 (hn) 8.33ppm, (),could ovlp hn42
!       NN+2 (hn65) 8.4ppm, (), could ovlp hn42 





!Ala 9
!SEQ
assign (segid="sbm1" and resid 8 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 8 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
!       {s?, 8.53, 8, 0}

assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {w, 3.52, 4, 0}

assign (segid="sbm1" and resid 8 and name hb) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 8 and name hb) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
!       {s, 2.24, 10, 0}

assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {w, 1.21, 5, 2.9}

assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {m/w, 0.96, 7, 2.9}

!R assign (segid="sbm1" and resid 10 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 10 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 1.1
!       {s, 8.31, 11, 0}

!SD? assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 4.12, 5*, 0, amb}

!amb assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 2.49, 2, 0, amb}

!NOTES 3D NOESY:
!       noesy100- 307 143 27
!       (nh- 7.71ppm; n= 122.98) hn81
!       V8a or b NN-1 (hn43) 114, could ovlp nn+2
!       L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
!       M7 NN-2 (hn8) 8.33ppm, could ovlp nn
!       I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1





!Leu 10a
!SEQ
assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
!       {s?, 7.74, 9, 0}

assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 4.28, 9*, 0, amb}

assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
!       {s, 1.65, 13, 1.5} some contribution may be from A6hb* as intermolecular

assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 1.1
!       {s, 8.47, 10, 0, amb}

!SD? assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 3.39, 3*, 0, amb}

!amb assign (segid="sbm1" and resid 11 and name hg2/d*) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hg2/d*) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 0.10-2, 4*, 1.5}

!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a
!SEQ
!R assign (segid="sbm1" and resid 10 and name hn) (segid="sbm1" and resid 11 and name hn)  1.8 0 3.2
!R assign (segid="sbm2" and resid 10 and name hn) (segid="sbm2" and resid 11 and name hn)  1.8 0 3.2
!       {w, 8.2, 3, ?}

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 11 and name hn)  1.8 0 2.4
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 11 and name hn)  1.8 0 2.4
!       {mw, 4.12, 6?, 0, amb}

!amb assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 11 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 11 and name hn) 1.8 0 3.2
!       {w, 2.46, 3, 1} off in CS

!R assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 11 and name hn)  1.8 0 3.2
!R assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 11 and name hn)  1.8 0 3.2
!       {w, 8.1, 3, ?}

!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12
!SEQ
assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
!       {s?, 8.42, 9?, 0, amb}

assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
!       {w, 3.39, 5*, 0, amb}

assign (segid="sbm1" and resid 11 and name hb) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 11 and name hb) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
!       {s, 1.67, 10, 0}

!assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 0.15, 8*, 1.5, amb} 

!R assign (segid="sbm1" and resid 13 and name hn) (segid="sbm1" and resid 12 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 13 and name hn) (segid="sbm2" and resid 12 and name hn) 1.8 0 1.1
!       {s?, 8.42, 9?, 0}

!SD? assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 3.39, 5*, 0, amb 16ha}

!assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 1.21, 2, 2.9}

!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13
!SEQ
assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s?, 8.17, 8, 0}

assign (segid="sbm1" and resid 12 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 12 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 3.2
!       {w, 4.28, 6*, 0, amb}

assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.7
!       {m, 2.90, 8, 1.0}

!RS assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.7
!       {m, 2.81, 8, 1.0}

!assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 2.4
!assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 2.4
!       {mw, 2.81-90, 6, 2.5} {DJW removed}

assign (segid="sbm1" and resid 14 and name hn) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 14 and name hn) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.1
!       {s?, 8.4, ?, 0}

!SD? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!       {vw, 3.52, 1, 0, amb}

!assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 3.52, 3, 1.5} {DJW removed}

!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b
!SEQ
!R assign (segid="sbm1" and resid 13 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 13 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.1
!       {s, 8.4, ? ovlps 14hn, 0}

assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 2.4
!       {mw, 3.86, 5, 0, ncn}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.1
!       {s, 2.30, 10, 0}

assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 14 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 14 and name hn) 1.8 0 1.7
!       {m, 1.21, 9, 1.5, ncn}

assign (segid="sbm1" and resid 15 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 8.72, 4, 0}

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15
!SEQ
!R assign (segid="sbm1" and resid 14 and name hn) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 14 and name hn) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 8.44, 7*, 0}

assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 3.49, 5*, 0} 

assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 2.68, 7*, 1.0}

!assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 6.24, 7*, 2.4} DJW removed}

!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 7.11, 3*, 2.4}, could be F73he*, 16he21, 73hz, 70hz

!R assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 15 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 15 and name hn) 1.8 0 1.7
!       {m?, 8.33, 3, 0} med-stg relative to diagonal

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16
!SEQ
assign (segid="sbm1" and resid 15 and name hn) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 15 and name hn) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.7
!       {m?, 8.74, 5, 0} 

assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
!       {w, 5.15, 3, 0}

assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {vw, 3.22, 9*, 1.0}

!RS assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {vw, 3.09, 9*, 1.0}

!R assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 16 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 16 and name hn) 1.8 0 1.1
!       {s, 7.38, 10, 0}

!assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
!       {w, 2.65, 4, 1.0, amb} {DJW removed}

!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17
!SEQ
assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.1
!       {s, 8.33, 11, 0}

assign (segid="sbm1" and resid 16 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 16 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 2.4
!       {mw?, 3.82, 7&1  ovlp w/13ha?, 0, ncn}

assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
!       {m, 2.38, 10&1, 1.0}

!RS assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
!       {m?, 2.19, 10ovlp/4, 1.0}

assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 17 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 17 and name hd*) 1.8 0 3.2
!       {w, 2.20, 4, 3.4}

assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {w, 2.19, 10ovlp/5, 1.0}

!R assign (segid="sbm1" and resid 18 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 18 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 1.7
!       {m, 9.67, 8, 0}

assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 4.01, 7*, 0, amb}

!assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 3.49, 2ov?, 1.0, amb} {DJW removed}

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18
!SEQ
assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 18 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 18 and name hn) 1.8 0 1.1
!       {s, 7.38, 1, 0} strong relative to other peaks

assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 4.15, 2*, 0}

assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 2.65, 8*, 1}

!R assign (segid="sbm1" and resid 19 and name hn) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 19 and name hn) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 8.06, 3*, 0}

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19
!SEQ
!assign (segid="sbm1" and resid 18 and name hn) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 18 and name hn) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
!       {w, 9.67, 1}{DJW removed for now}

!amb assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 19 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 19 and name hn) 1.8 0 ?
!       {?, 3.9, ? ovlp 19ha1}

!assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
!       {w, 3.47, 4*}{DJW removed for  now}

!R assign (segid="sbm1" and resid 20 and name hn) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 20 and name hn) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
!       {w, 7.17, 3, 0}

!assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 1.84, 5*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20
!SEQ
assign (segid="sbm1" and resid 19 and name hn) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 19 and name hn) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
!       {w, 8.04, 3}

!amb/R assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w?, 3.96, 10ovlp? 20ha?, amb}

!assign (segid="sbm1" and resid 19 and name ha*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 19 and name ha*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w, 3.71, 3, amb}{DJW removed for now}

!R assign (segid="sbm1" and resid 21 and name hn) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 21 and name hn) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w, 7.79, 6}

!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21
!SEQ
assign (segid="sbm1" and resid 20 and name hn) (segid="sbm1" and resid 21 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 20 and name hn) (segid="sbm2" and resid 21 and name hn) 1.8 0 1.1
!       {s?, 7.19, 9} 37hd21 7.18-37hn contributing ?

assign (segid="sbm1" and resid 20 and name ha) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 20 and name ha) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
!       {m, 3.96, 8/6, cn 4.04/58.9}, L3,L10,E34,E51,E58,E72,F88 also listed for 4D CS

assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 21 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 21 and name hn) 1.8 0 3.2
!       {w, 1.86, 12ov&6, ncn}

!amb assign (segid="sbm1" and resid 22 and name hn) (segid="sbm1" and resid 21 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 22 and name hn) (segid="sbm2" and resid 21 and name hn) 1.8 0 ?
!       {?, 8.33, 11, amb} could be 38hn 8.32 to 37hn

!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22
!SEQ
assign (segid="sbm1" and resid 21 and name hn) (segid="sbm1" and resid 22 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 21 and name hn) (segid="sbm2" and resid 22 and name hn) 1.8 0 4.2
!       {vw, 7.79, 9*}

assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 22 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 22 and name hn) 1.8 0 3.2
!       {s, 1.91, 10/9}, {m, 2.08, 8/7}{DJW moved down to weak for test}

assign (segid="sbm1" and resid 21 and name hg*) (segid="sbm1" and resid 22 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 21 and name hg*) (segid="sbm2" and resid 22 and name hn) 1.8 0 3.2
!       {m, 2.19, 9/~9, cn}{moveed to wak for test} DJW}

!R assign (segid="sbm1" and resid 23 and name hn) (segid="sbm1" and resid 22 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 23 and name hn) (segid="sbm2" and resid 22 and name hn) 1.8 0 4.2
!       {vw, 8.63, 8*, 0}

!amb/art assign (segid="sbm1" and resid 23 and name ha) (segid="sbm1" and resid 22 and name hn) 1.8 0 1.1
!amb/art assign (segid="sbm2" and resid 23 and name ha) (segid="sbm2" and resid 22 and name hn) 1.8 0 1.1
!       {s, 4.48, 3*/>15, 0, cn}, no clear peak in 3d, only 4d
!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23
!SEQ
assign (segid="sbm1" and resid 22 and name hn) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 22 and name hn) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 8.39, 4*}

assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {s?, 3.88, 11&4}

!RS assign (segid="sbm1" and resid 22 and name ha*) (segid="sbm1" and resid 23 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 22 and name ha*) (segid="sbm2" and resid 23 and name hn) 1.8 0 1.7
!       {m, 3.68, 9/0?, amb}, G22ha2 makes sense in 3d; 4D sees wk G19ha2 but looks too far

!amb assign (segid="sbm1" and resid 24 and name hn) (segid="sbm1" and resid 23 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 24 and name hn) (segid="sbm2" and resid 23 and name hn) 1.8 0 ?
!       {w?, 8.57, 10, ovlp 23hn}

!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24
!SEQ
!amb assign (segid="sbm1" and resid 23 and name hn) (segid="sbm1" and resid 24 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 23 and name hn) (segid="sbm2" and resid 24 and name hn) 1.8 0 1.7
!       {m, 8.6, ?}

assign (segid="sbm1" and resid 23 and name ha) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 23 and name ha) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {w, 4.48, 5*}

assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {w, 2.7, 3} 

!RS assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 24 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 24 and name hn) 1.8 0 3.2
!       {w, 2.6, 4}

!R assign (segid="sbm1" and resid 25 and name hn) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 25 and name hn) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 9.17, 1}

!amb assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 4.91, 4*, amb}

!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25
!SEQ
assign (segid="sbm1" and resid 24 and name hn) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 24 and name hn) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 8.57, 7*}

assign (segid="sbm1" and resid 24 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 24 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 4.26, 2}, could also be D12 ,E45,D54; 4ctrs in 4D 1 in 3D go with 24

assign (segid="sbm1" and resid 24 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 24 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 3.2
!       {w, 1.70, 3, 1}

!SD assign (segid="sbm1" and resid 24 and name hg*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!SD assign (segid="sbm2" and resid 24 and name hg*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 1.13, 1, 1}

assign (segid="sbm1" and resid 26 and name hn) (segid="sbm1" and resid 25 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name hn) (segid="sbm2" and resid 25 and name hn) 1.8 0 1.1
!       {s, 7.71, 9} stg relative to other peaks and diagonal

!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 1.26, ~12*, 1.0, amb}

!amb assign (segid="sbm1" and resid 26 and name hg*/d*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name hg*/d*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 1.51, 1, 1/0, amb}

!AMB
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 3.52, 3*, 0, amb} 

!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 5.34, 7*, 0} , D69ha sees wk pk @ 9.10, K26ha sees vw pk @ 9.19 - ??

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26
!SEQ
!R assign (segid="sbm1" and resid 25 and name hn) (segid="sbm1" and resid 26 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 25 and name hn) (segid="sbm2" and resid 26 and name hn) 1.8 0 1.5
!       {m, 9.17, 9, 0}

assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 4.91, 2, 0}

!RS assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 3.66, 8*, 1.0}

assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 3.2
!       {w, 3.25, 3, 1.0}

!R assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 8.69, 8*, 0}

!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 0.61-4, 5*, 2.9} {DJW removed}

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27
!SEQ
assign (segid="sbm1" and resid 26 and name hn) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name hn) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 7.71, 7*, 0}

assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.1
!       {s?, 5.37, ~17 ovlp?, 0, amb}
!       D69ha@5.34/51.6, K26ha@5.37/54.3, 26ha sees w @8.62, 69ha sees vw @8.77 

assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {s?, 1.73, ~13, 1.0}, maybe 28hb2 or 28hd*, 28hd* sees wk pk @8.67 so assign 28hd* below

!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w?, 1.26, 9 ov 27hb2?, 1.0, amb}

!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w?, 1.51, 12 ovlp 27hb1/g ?, 1.0, amb}

!amb assign (segid="sbm1" and resid 26 and name hd*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 26 and name hd*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w?, 1.51, 12 ovlp 27hb1/g ? , 1.0, amb}

!R assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 9.23, 9*, 0}

!amb assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 2.33, 7*ov, 1.0}

!amb assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w?, 1.73, ~13 ovlp 26hb* ?, 1}

!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28
!SEQ
assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 8.71, 7*, 0}

!amb assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 28 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 28 and name hd*) 1.8 0 4.2
!       {vw, 8.67, 2, 1.0}

assign (segid="sbm1" and resid 27 and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 27 and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 1.1
!       {s?, 4.80, >10, 0, 4d15n}

!assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 1.26, 4ov, 1.0, amb}

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {m, 0.64, 8, 3.4}

assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 9.15, 7*, 0}

!amb assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w?, 1.54, 9 ov 28hg*?, 1.0} dont think so

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29
!SEQ
!R assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 ?
!       {w?, 9.1, ? ovlps own hn, 0}    

assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.1
!       {s, 4.85, 10/>>10, 0, ncn}

!SD? assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 3.03, 3*, 1.0, amb}

!R assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 1.7
!       {m, 9.37, 7, 0}

!SD? assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 4.17, 5*ov, 0, amb}

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30
!SEQ
assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.7
!       {m, 9.10, 8, 0}

assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.7
!       {m?, 2.33, >10/0, 1} 29hb1 at 2.33

!amb assign (segid="sbm1" and resid 29 and name hg*) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 29 and name hg*) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.7
!       {m?, 1.75, ~10, 1, amb}

!assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
!       {w, 1.53, 5, 1.0} {DJW removed}

!RS assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 1.08, 7*, 1.0}

!SD? assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 2.81, 4*, 1}

assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 1.1
!       {s, 7.00, 10, 0}

assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 2.52, 6*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31
!SEQ
!R assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.1
!       {s?, 9.36, 9, 0}

assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 2.4
!       {mw, 4.17, 5, 0}

assign (segid="sbm1" and resid 30 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 2.4
!       {mw, 3.88, 6, 1}

!R assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.1
!       {s, 8.42, >10, 0}

!amb/SD? assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 4.01, 2, 0, amb}, S18ha and L32ha at 4.01 - 18ha looks too far
!       G19ha1 at 3.98 but it sees 7.01 and only 31hn makes sense to 19ha1

!amb assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 1.35, 3, 1.0, amb}

!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32
!SEQ
assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.1
!       {s, 7.00, >10, 0}

assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m, 2.52, 8/5, 1.0}

!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w?, 2.05, 6&0, 1.0}

assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w, 2.35, 5, 1.0, ncn}

!art? assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {vw, 2.5, 3, 3.9}

!R assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.1
!       {s, 8.06, 10, 0}

!SD? assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {vw, 3.49, 7*, 0, amb}

!SD? assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w, 1.65, 3, 1.0, ncn}

!amb/art? assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {vw, 1.42, 3, 3.9}

!amb/art? assign (segid="sbm1" and resid 33 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb/art? assign (segid="sbm2" and resid 33 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {w, 2.20, 4, 3.9}

!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33
!SEQ
assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.1
!       {s?, 8.42, 10, 0} 

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 2.4
!       {mw, 4.01, 6ov, 0} 

assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.1
!       {s, 2.19, 11/5, 1.0, ncn}

!amb/RS assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb/RS assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w?, 1.35 ov, 6, 1.0, n}

!amb assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.7
!       {m?, 1.51, 8/?, 0, n, amb} nothing else looks close enough

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {w, 0.94, 5, 2.9, ncn}

!R assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 1.1
!       {s, 6.92, 11, 0}

!amb assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 4.04, 6ov, 0, amb}

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34
!SEQ
assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
!       {s, 8.06, >10, 0}   

assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 2.4
!       {mw, 3.49, 6, 0}

assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
!       {s, 1.97, >10&8, 1.0}

!RS assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.7
!       {m, 1.65, ~10&5, 1.0}

!assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 1.24, 5, 1.0, n, amb} could be 13hg1*/hg2* or 32hd1* but both look too far {DJW removed}

!SD? assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 1.46, 1, 1.0, n, amb}

!SD? assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 2.87, 6*, 1.0, amb}

!R assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 1.1
!       {s, 8.17, 10, 0}

!assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 0.94, 2, 1.0, n, amb} 32hd2* also at 0.94 but looks too far

!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35
!SEQ
assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.1
!       {s, 6.92, >10, 0}

assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 2.4
!       {mw?, 4.04, 12ov, 0, amb}

assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {m?, 2.33, 13ovlp/~12, 1.0} viol at stg in asbd8

!RS assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.7
!       {m?, 2.19, 11/~12, 1.0} viol as stg in asbd8, and as med in asbd9
 
assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {w, 2.46, 3, 1.0, ncn}

!RS assign (segid="sbm1" and resid 34 and name hg*) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 34 and name hg*) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w, 2.28, 5, 1.0, ncn}

assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 1.1
!       {s, 8.58, 10, 0}

!SD? assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 3.22, 5*, 0, amb}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', m, 3.19, 10, 2.9}

!amb assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 1.67, >10ov/4, 0, cn} may be in shoulder of 1.67

!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w?, 0.77, 8, 1.0} other possibilities at 0.77 L3hd2* and V77hg1* - both look too far

!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w, 0.78, 4, 4.4} {DJW removed}

!assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w, 0.57, 5, 4.4} {DJW removed}

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36
!SEQ
!R assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {m, 8.17, 7, 0}

assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 2.4
!       {mw, 3.52, 5?, 0, amb} ovlp pk at 3.52?

!amb/RS assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.1
!amb/RS assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.1
!       {s?, 1.65, >10ov/7?, 1.0, cn} strong shoulder on pk at 1.75

assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {m, 0.94, 7/2, 1.0, cn} 

!amb assign (segid="sbm1" and resid 35 and name hg) (segid="sbm1" and resid 36 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 35 and name hg) (segid="sbm2" and resid 36 and name hn) 1.8 0 ?
!       {?, ~0.78, 1, 0, cn} 36hg12 and 36hg2* also at ~0.78

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {w?, 0.59, 10ov/?, 2.9} 36hd* at 0.59 also

!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 0.57, 6, 4.4}

!RS assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 0.39, 3, 2.9, amb} L60hd1* also at 0.39

!R assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 1.7
!       {m, 7.82, 7, 0}

!SD? assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {vw, 4.20, 6*, 0, amb}

!assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 4.19, 8, 1.5} {DJW removed}

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37
!SEQ
assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.1
!       {s, 8.58, 11, 0} 

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 2.4
!       {mw, 3.22, 6, 0}

assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.1
!       {s, 1.78, 13/7, 0} 36hg11 also at ~1.78

!amb assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {m, 1.78, 13/?, 1.0, amb} 36hb also at ~1.78

!RS assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
!       {w?, 0.80, 12/?, 1.0, amb} 36hg12 also at 0.78, viol as med for asbd8

assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
!       {m, 0.80, 12/7, 1.5, cn} 36hg12 also at 0.78

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {w, 0.58, 5, 1.5, ncn}

assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.1
!       {s, 8.33, 10, 0}

!SD? assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 4.69, ~7*, 0, amb}

!assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 3.03, ~9*, 1.0, ncn}

!art/SD? assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 7.57, 6*, 1.0, amb}  E89hn also at 7.56


!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38
!SEQ
!amb/R assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.1
!amb/R assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.1
!       {s, 7.81, ~11, 0}

assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 2.4
!       {mw, 4.20, 5, 0} 

assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.1
!       {s, 2.71, ~14/7?, 1.0, cn}

!amb assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
!       {w?, 2.57, ~12/6?, 1.0, cn} ovlps M7hb (M7hn close to 38hn in CS)

!R assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 38 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 38 and name hn) 1.8 0 1.7
!       {m, 9.18, 9, 0}

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39
!SEQ
assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.1
!       {s, 8.33, 9} stg relative to other pks

!amb assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 3.66, 0*}

assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.7
!       {m, 3.03, 6/6, cn}

!amb assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 2.79, 10/5, 1.0, cn} ovlps 39hg1

!SD? assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 7.57, 2*, 1.0} 

!assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 7.06, 9*, 1.0} {DJW removed}

!R assign (segid="sbm1" and resid 40 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 40 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 1.1
!       {s, 7.82, 10, 0} 

!amb assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 1.46-8, 3*, 1.0}

!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40
!SEQ
assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.1
!       {s, 9.18, 10}

assign (segid="sbm1" and resid 39 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 39 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 4.86, 3*, ncn}

assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.7
!       {m, 1.73, 8&3}

!amb/SD? assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!amb/SD? assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 2.35, 3, ncn}

!R assign (segid="sbm1" and resid 41 and name hn) (segid="sbm1" and resid 40 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 41 and name hn) (segid="sbm2" and resid 40 and name hn) 1.8 0 1.5
!       {m, 6.73, 8}

!assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 3.85, 1, amb}

!amb assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 4.04, 9*, amb}, could be 2ha or 3ha at 4.04 also, but no cfilt for these

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d - SEQ
assign (segid="sbm1" and resid 40 and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 40 and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 1.7
!       {m?, 7.82, 9/7/5}       strong relative to other peaks

assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 41 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 41 and name hn) 1.8 0 3.2
!       {w, 5.04, 4} 

!M assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 2.08, 9*}

!assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 1.48, 5*}

!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 0.94, 5*, amb} 80hg2*

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 0.71, ~8*, amb} ovlps 3hd2* at 0.75 ?

!M assign (segid="sbm1" and resid 42 and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 42 and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 9.72, 1}

!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d - SEQ
!R assign (segid="sbm1" and resid 41 and name hn) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 41 and name hn) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 6.70, 9*} 

assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 4.04, 5*}

assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm1" and resid 42 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm2" and resid 42 and name hn) 1.8 0 3.2
!       {w, 3.88, 1}

assign (segid="sbm1" and resid 43 and name hn) (segid="sbm1" and resid 42 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 43 and name hn) (segid="sbm2" and resid 42 and name hn) 1.8 0 1.1
!       {s?, 8.47, 6}   strong relative to other peaks

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d
!SEQ
!R assign (segid="sbm1" and resid 42 and name hn) (segid="sbm1" and resid 43 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 42 and name hn) (segid="sbm2" and resid 43 and name hn) 1.8 0 3.2
!       {w, 9.72, 5}

!amb assign (segid="sbm1" and resid 44 and name hn) (segid="sbm1" and resid 43 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hn) (segid="sbm2" and resid 43 and name hn) 1.8 0 3.2
!       {w, 8.33, 3}
!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d
!SEQ
!amb assign (segid="sbm1" and resid 43 and name hn) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 43 and name hn) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
!       {?, 8.5, 9ovlp?}  

!amb assign (segid="sbm1" and resid 45 and name hn) (segid="sbm1" and resid 44 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 45 and name hn) (segid="sbm2" and resid 44 and name hn) 1.8 0 3.2
!       {w, 7.38, 6, 0} 43he* at 7.40
!43hn - 44hn assign weak b/c may overlap w/hn[115]

!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45 - SEQ
!R assign (segid="sbm1" and resid 44 and name hn) (segid="sbm1" and resid 45 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 44 and name hn) (segid="sbm2" and resid 45 and name hn) 1.8 0 3.2
!       {w, 8.33, 4} 

assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 3.2
!       {w, 4.07, 4}

assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 1.75, 6ov&1}

!RS assign (segid="sbm1" and resid 44 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 44 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 1.59, 1, amb}

!assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 0.75, 2} {DJW removed}

!R assign (segid="sbm1" and resid 46 and name hn) (segid="sbm1" and resid 45 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 46 and name hn) (segid="sbm2" and resid 45 and name hn) 1.8 0 1.1
!       {s, 7.65, 10}

!SD/art? assign (segid="sbm1" and resid 46 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!SD/art? assign (segid="sbm2" and resid 46 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 1.97, 8*, amb}

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 
!SEQ
assign (segid="sbm1" and resid 45 and name hn) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 45 and name hn) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.1
!       {s, 7.36, 11}   

assign (segid="sbm1" and resid 45 and name ha) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 45 and name ha) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 4.20, 7, cn, amb} 

assign (segid="sbm1" and resid 45 and name hb*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 45 and name hb*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {w, 2.22, 4, cn}

!SD? assign (segid="sbm1" and resid 45 and name hg*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 45 and name hg*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 2.79, ~10*, amb}

assign (segid="sbm1" and resid 47 and name hn) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name hn) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 7.82, 8ovlp}

!amb assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 0.75, 2} think it is 44hd*

!amb assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 0.94, 1}, V80hg2* and V53hg1* also near 0.94

!AMB
!amb assign (segid="sbm1" and resid C and name hb?) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid C and name hb?) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 1.97, 9, 0, cn} , E91hb1, 5hb*, 55hb*, 31hb2

!amb/art? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 1.10, 6*, 1.0}, could be 80hg1* at 1.10; 47hg12 at 1.07

!amb assign (segid="sbm1" and resid  and name h?) (segid="sbm1" and resid 46 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h?) (segid="sbm2" and resid 46 and name hn) 1.8 0 ? 
!       {w, 1.78, 5, , }, 44hg, 47hb, or 47hg11

!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47
!SEQ
!amb assign (segid="sbm1" and resid 48 and name hg*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 48 and name hg*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 1.28, 3, 2.5} 

!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 3.83, 2, 1.5}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 

!nitrogen data too weak

!INTRA

!SEQ

!MED

!LONG

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49
!SEQ
assign (segid="sbm1" and resid 48 and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 48 and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.1
!       {s?, 8.77, 10}

assign (segid="sbm1" and resid 48 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 48 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 4.42, 6&1, cn}

assign (segid="sbm1" and resid 48 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 48 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 1.73, 9ovlp/5}

assign (segid="sbm1" and resid 48 and name hg*) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 48 and name hg*) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {w, 1.35, 4}

!R assign (segid="sbm1" and resid 50 and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 50 and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {?, 8.5, ?}

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50
!SEQ
!assign (segid="sbm1" and resid 49 and name hn) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 49 and name hn) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 7.76, 2}

assign (segid="sbm1" and resid 49 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 49 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 4.80, 8*, amb} 

assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 50 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 50 and name hn) 1.8 0 1.7
!       {s, 9.18, 10}

!SD? assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 4.09, 8*, amb}

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51
!SEQ
!R assign (segid="sbm1" and resid 50 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 50 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.1
!       {s, 8.55, 9, 0} 

assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 51 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 51 and name hn) 1.8 0 3.2
!       {mw?, 3.66, 10ov/2, 0}

!amb assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {m, 1.94, >10 ov51hb1/0, 1.0, amb}

!amb assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {m, 2.16, >10 ov51hb1/0, 1.0, amb} 

assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 1.7
!       {s, 7.06, >10, 0}{ made med for test, DJW}

!assign (segid="sbm1" and resid 52 and name hg2*) (segid="sbm1" and resid 51 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 52 and name hg2*) (segid="sbm2" and resid 51 and name hn) 1.8 0 3.2
!       {w?, 1.02, 5/1, 1.5, ncn} viol for w asbd9 {DJW removed}

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52

!SEQ
!R assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.1
!       {s, 9.18, 10, 0} 

assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 3.2
!       {mw, 4.09, 5, 0, cn}

!assign (segid="sbm1" and resid 51 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 51 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.7
!       {m?, 2.10, >10ov/8ov, 0, cn}

!assign (segid="sbm1" and resid 51 and name hb*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 51 and name hb*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 3.2
!       {g', w, 2.05, 11, 3.9} mostly to 49hb1 ?  {DJW removed}  

!assign (segid="sbm1" and resid 51 and name hg*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 51 and name hg*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {w, 2.34, 6, 1.0, ncn}

!R assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 1.1
!       {s, 6.78, 10, 0}

!SD? assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 3.36, 7*, 0, amb}

!assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 0.90, ?/3, 1.5, cn} {DJW removed}

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53
!SEQ
assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.1
!       {s, 7.06, 11, 0}

assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
!       {mw, 3.63, 8ovlp, 0, amb}

assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
!       {s, 2.11, >10/ovlp, 0, amb}

assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {m, 0.83, 7&2, 1.5, cn}

!R assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 1.1
!       {s, 8.66, 10, 0}

!assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 3.2
!assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 3.2
!       {w, 4.26, 5, 1.5, amb} {DJW removed}

!SD? assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {vw, 2.68, 9*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54
!SEQ
assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.1
!       {s?, 6.78, 10, 0}

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 2.4
!       {mw?, 3.36, 8ovlp?, 0}, V80ha @ 3.39 also ?

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.1
!       {s, 2.08, 10, 0}

!R assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.1
!       {s, 7.79, 12, 0}

!amb assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
!       {w, 1.51, 5, 1.0, amb}

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55
!hn nearly ovlps E49
!SEQ
assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.1
!       {s, 8.66, 10, 0}

assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 4.28, 3, 0, amb}

assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.1
!       {s, 2.65, 10&9, 1, cn}

!R assign (segid="sbm1" and resid 56 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 56 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.1
!       {s, 8.06, 10, 0}

!SD? assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {vw, 3.36, 1, 0, amb}

!amb assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 1.21, 5, 1.5, amb} 

!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56
!SEQ
assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
!       {s, 7.79, >10, 0}  

assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 2.4
!       {mw, 4.15, 6, 0, ncn, amb}

assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
!       {s, 2.00, >10, 1.0}

!assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
!assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
!       {m, 1.92, 8, 2.5} {DJW removed}

!assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w, 1.51, 6, 1.0, amb} {DJW removed}

!amb/sani assign (segid="sbm1" and resid 55 and name he*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 4.2
!amb/sani assign (segid="sbm2" and resid 55 and name he*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 4.2
!       {vw, 2.91, 2, 2.5}

!R assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.1
!       {s, 8.33, >10, 0} 

!assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
!       {vw?, 2.84, 4, 1.0, amb} viol for wk asbd8 {DJW removed}

!amb/art? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!amb/art? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 2.06, 6 shoulder, 2.5, amb} 80hb at 2.05?

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57
!SEQ
assign (segid="sbm1" and resid 56 and name hn) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 56 and name hn) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.1
!       {s?, 8.06, 10, 0} 

assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 2.4
!       {mw, 3.60, 6, 0} 

assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 57 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 57 and name hn) 1.8 0 1.7
!       {m?, 2.3, >10ov, 0, cn/amb}

assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {mw?, 1.21, 8, 1.5, cn}

assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {m, 0.83, 10, 1, cn}

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 57 and name he*) 1.8 0 1.5
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 57 and name he*) 1.8 0 1.5
!       {m, 0.78, 9, 3.0} {DJW removed}

!R assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 57 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 57 and name hn) 1.8 0 ?
!       {s, 8.2, ?, 0}

!assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw, 2.13, 2, 1.0, amb}

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58
!SEQ
assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.1
!       {s?, 8.3, >10?, 0, amb}

assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 2.4
!       {mw, 4.03, 15?, 0, amb}

assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.1
!       {s, 2.33, 10 ovlps 58hg1/2, 1.0, amb}

!amb assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w?, 1.89, 8&1, 1.0} viol for med asbd9

assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {w, 2.87, 5, 1.0, amb}

!R assign (segid="sbm1" and resid 59 and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 59 and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 ?
!       {?, 8.04, 12?, 0}

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59
!SEQ
assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.1
!       {s, 8.27, ~16, 0, amb} 

assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 2.4
!       {mw?, 4.04, 15ovlp59hb/9, 0, ncn}

assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.1
!       {s, 4.42, 10, 1}

assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.1
!       {s, 7.82, 13, 0}

!SD? assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 3.85, 9*, 0, amb}

!assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw?, 1.70, 9 ovlp?, 1.0} 60hg also @ 1.70, and 55hd* and 33hb2 @ 1.65 ??

!amb assign (segid="sbm1" and resid 60 and name hg) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 60 and name hg) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
!       {w?, 1.70, 9 ovlp?, 0} 60hb1 also @ 1.70, and 55hd* and 33hb2 @ 1.65 ??

!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 0.39, 6*, 2.9, amb}

!RS assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 0.07, 8*, 2.9, amb}

!NOTES 3D NOESY: noesy100- 281 132 37
!       NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
!       NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]






!Leu 60
!SEQ
!R assign (segid="sbm1" and resid 59 and name hn) (segid="sbm1" and resid 60 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 59 and name hn) (segid="sbm2" and resid 60 and name hn) 1.8 0 1.1
!       {s?, 8.04, 8, 0}

assign (segid="sbm1" and resid 59 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 59 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 3.2
!       {w, 4.42, 3, 0, cn}

assign (segid="sbm1" and resid 59 and name hb) (segid="sbm1" and resid 60 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 59 and name hb) (segid="sbm2" and resid 60 and name hn) 1.8 0 1.7
!       {m, 3.98, 8 ovlp 57ha/~7, 0, ncn}

assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 60 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 60 and name hn) 1.8 0 3.2
!       {m, 1.37, 7, 1.5, ncn}

!R assign (segid="sbm1" and resid 61 and name hn) (segid="sbm1" and resid 60 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 61 and name hn) (segid="sbm2" and resid 60 and name hn) 1.8 0 1.1
!       {s, 7.7, 11, 0}

!assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 2.65, 8*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61
!SEQ
assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.1
!       {s, 7.8, 25?, 0, amb}

assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {w, 3.85, 3, 0, ncn}

assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.1
!       {s, 1.67, 12ovlp, 1.0} 33hb2 at 1.65, 60hg at 1.70

!RS assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
!       {m, 1.24, 8, 1.0, n}

!assign (segid="sbm1" and resid 60 and name hg) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 60 and name hg) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {w, 1.67, 12ovlp, 0, amb} 33hb2 at 1.65, 60hb1 at 1.70

!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {w, 0.39, 4, 2.9, n} {DJW removed}

!RS assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {vw, 0.07, 2, 2.9, n}

!R assign (segid="sbm1" and resid 62 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 62 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.1
!       {s, 7.8, 25?, 0}

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62
!SEQ
assign (segid="sbm1" and resid 61 and name hn) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 61 and name hn) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.1
!       {s?, 7.7, ?ovlps own}

assign (segid="sbm1" and resid 61 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 61 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
!       {w, 4.39, 4}

assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.7
!       {s, 2.66, >10/8?, ncn, amb}

assign (segid="sbm1" and resid 63 and name hn) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 63 and name hn) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.1
!       {s, 7.22, 11}

!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63
!SEQ
!R assign (segid="sbm1" and resid 62 and name hn) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 62 and name hn) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.1
!       {s, 7.78, 14?, 0} 

assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.2
!       {m?, 4.12, 12/8, 0} G66ha1 at 4.12 also

assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.7
!       {m?, 2.11, 12/8, 0}

assign (segid="sbm1" and resid 62 and name hg*) (segid="sbm1" and resid 63 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 62 and name hg*) (segid="sbm2" and resid 63 and name hn) 1.8 0 3.2
!       {w, 2.35, 4, 1.0, ncn}

!R assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.5
!       {m, 7.93, 7, 0} 

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]





!Gly 64
!SEQ
assign (segid="sbm1" and resid 63 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 63 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.7
!       {m, 7.21, 8}{made weak for test DJW}

assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.7
!       {m, 5.02, 10} viol as s 971205 {Made weak for test; DJW}

assign (segid="sbm1" and resid 63 and name hb*) (segid="sbm1" and resid 64 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 63 and name hb*) (segid="sbm2" and resid 64 and name hn) 1.8 0 3.2
!       {w, 2.57, 3, ncn}

!R assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 1.7
!R assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 1.7
!       {m, 8.12, 7}

!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn



!Asp 65
!SEQ
assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.7
!       {m, 7.93, 8}{made weak for test DJW}

assign (segid="sbm1" and resid 64 and name ha*) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 64 and name ha*) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.2
!       {s, 3.93, 10{made med for test DJW}

!amb assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 65 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 65 and name hn) 1.8 0 1.1
!       {?, 8.0, 24?, 0} ovlps own at 8.09

!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66
!SEQ
assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w?, 8.09, ?, amb} ovlp at 8.09

assign (segid="sbm1" and resid 65 and name ha) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 65 and name ha) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w, 4.88, 4}

assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 66 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 66 and name hn) 1.8 0 1.7
!       {w, 2.81, 6}

!RS assign (segid="sbm1" and resid 65 and name hb*) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 65 and name hb*) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w, 2.60, 6}

!R assign (segid="sbm1" and resid 67 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 67 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w, 8.50, 4}

!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4



!Glu 67
!SEQ
assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 3.2
!       {w, 8.11, 6} amb b/c 65hn also at 8.09 but it looks too far {made weak for test DJW}

assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.2
!       {s, 4.15, 14}{made med for test DJW}

!RS assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 67 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 67 and name hn) 1.8 0 1.1
!       {s, 3.88, 13}

assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 9.40, 1}

!assign (segid="sbm1" and resid 68 and name hg*) (segid="sbm1" and resid 67 and name ha) 1.8 0 3.2
!assign (segid="sbm2" and resid 68 and name hg*) (segid="sbm2" and resid 67 and name ha) 1.8 0 3.2

!assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 5.18, 4*, amb}

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1



!Cys 68
!SEQ
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.1
!       {s, 5.07, 15}

assign (segid="sbm1" and resid 67 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 67 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.7
!       {m, 1.99, 9}

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 68 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 68 and name ha) 1.8 0 2.4

assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {w, 2.35, 5/3, cn}

!R assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 1.96, 9ovlp/2, cn}

!R assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 8.60, *}

!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4



!Asp 69
!SEQ
assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 9.39, 5*, 0}

assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 1.1
!       {s, 5.18, 18} 

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {m/w sd?, 3.11, 8}

!amb/R assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {w, 2.79, 10ov?} 68hb2 at 2.84

!R assign (segid="sbm1" and resid 70 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 70 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 9.18, 5*, 0}

!NOTES 3D NOESY: noesy100- 233 111 27



!Phe 70  
!SEQ
assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {vw, 8.61, 4*}

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.1
!       {s, 5.34, 7}    strong relative to others

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.7
!       {m/s, 3.55, 9}  strong relative to others

!RS assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 70 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 70 and name hn) 1.8 0 1.7
!       {m, 2.73, 8}

!R assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 70 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 70 and name hn) 1.8 0 3.2
!       {w, 7.95, 4}

!NOTES 3D NOESY: noesy100- 181 89 32





!Gln 71
!SEQ
assign (segid="sbm1" and resid 70 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 70 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s?, 9.20, 7, 0}

assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 2.4
!       {mw, 3.39, 4, 0, amb}

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s, 2.57, 10, 1}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 71 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 71 and name hn) 1.8 0 2.4
!       {w, 6.32, 5, 2.4, amb}

!R assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 1.1
!       {s, 8.36, 14, 0}

!amb/SD? assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
!amb/SD? assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
!       {w, 3.98, 5/5, 0, ncn} 3.98/59.3 fm 3D/4D: 20ha, 88ha, 5ha, 72ha

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2





!Glu 72

!close to Q16 in 1H and 15N
!SEQ
assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
!       {s, 7.94, 12, 0} 

assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 2.4
!       {mw, 3.55, 6, 0}

assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
!       {s, 2.13, 17, 1}

!R assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 1.1
!       {s, 8.63, 11, 0}

!assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 3.33, ~10*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73
!SEQ
assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.1
!       {s, 8.36, 11, 0}  

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {mw, 4.01, 5, 0} 

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.7
!       {m?, 2.34, 9ov, 1.0}

!RS assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 2.11, 6ov, 1.0}

!assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 2.49, 1, 1.0, amb}

!amb assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 2.34, 9ov, 1.0, amb}

!R assign (segid="sbm1" and resid 74 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 74 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 1.1
!       {s?, 8.01, 8, 0}

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74
!SEQ
assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.1
!       {s?, 8.63, 9, 0} 

assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 4.39, 6*, 0} 

assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {m, 3.33, 8, 1.0}

!RS assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 3.22, 6, 1.0}

assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {m, 6.92, 9, 2.4, amb}

!amb/art? assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
!       {vw, 6.88, 1*, 4.4}

!amb assign (segid="sbm1" and resid 73/14 and name he*) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 73/14 and name he*) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 7.11, 3, 2.4, amb}

assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.1
!       {s?, 7.87, 10, 0}

!assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
!       {vw, 3.90, 2, 1.5, wk cfilt 3.99} think cfilt for S78hb* b/c 75ha looks closer as intra

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 1.24, 10*, 1.5, amb} 27hb2 1.26 and 32hd1* 1.21 possible

!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75
!SEQ
!R assign (segid="sbm1" and resid 74 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 74 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
!       {s?, 8.0, 14ov, 0} 

assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 2.4
!       {mw, 3.68, 6, 0}

assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
!       {s?, 1.67, 9, 1.0}

!RS assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
!RS assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
!       {s?, 1.48, 8, 1.0}

!assign (segid="sbm1" and resid 74 and name hg*) (segid="sbm1" and resid 75 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 74 and name hg*) (segid="sbm2" and resid 75 and name hn) 1.8 0 3.2
!       {w, 1.94, 1, 1.0, amb}

!R assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 1.1
!       {s?, 7.9, 14ov, 0}

!assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 3.06, 8*, 1.0, amb}

!SD? assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 2.81, 6*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76
!SEQ
assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.1
!       {s, 7.87, 13, 0}

assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 2.4
!       {mw, 4.01, 8ov, 0, amb} 

assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.1
!       {s, 1.24, 15, 1}

!R assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 76 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 76 and name hn) 1.8 0 1.1
!       {s, 8.47, 11, 0} 

!SD? assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 0.48, 3, 1.5, ncn} 

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 0.80, 2ov, 1.5, ncn} 77hg1 at 0.78, 56hg2* at 0.83, could be both?, 77hg1* looks too far

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77
!SEQ
assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 8.01, 11, 0} 

assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 4.34, 6*, 0} 

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.7
!       {m, 3.06, 9, 1.0}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.7
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.7
!       {m, 2.81, 7ov?, 1.0}

assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {w, 7.30, 2, 2.4, amb}

!R assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 1.1
!R assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 1.1
!       {s, 8.63, 10, 0}

!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78
!SEQ
assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s?, 8.47, 10, 0}

assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 2.4
!       {mw, 3.41, 6, 0}

assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s, 1.73, 10ov?, 0}

assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {m, 0.77, 8, 1.5, amb}

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w, 0.48, 7, 1.5, ncn}

assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 1.1
!       {s, 7.83, 12ov, 0}

!amb assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w, 2.35, 4, 1.0, amb}

!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79
!SEQ
assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {s, 8.6, 10, 0}

assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 2.4
!       {mw, 3.63, 6, 0}

assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 3.93, 4, 1, cn}

assign (segid="sbm1" and resid 80 and name hn) (segid="sbm1" and resid 79 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name hn) (segid="sbm2" and resid 79 and name hn) 1.8 0 1.1
!       {s?, 7.8, ?, 0}

!assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 1.10, 3, 1.5, amb} vw b/c some SD?

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79





!Val 80
!SEQ
assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.1
!       {s?, 7.8, 22?, 0, amb} 

assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 2.4
!       {mw, 3.93, 6, 0} 

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
!       {w?, 2.22, 9&6, 1.0} viol for med asbd9

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.7
!       {m, 1.92ov, 9&7, 1.0}

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
!       {w, 2, 1.85, 2.5}

assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {w, 2.53, 2/4, 1.0, cn}

!assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
!       {vw, 2, 2.49, 3.5}

assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {w, 2.28, 4/4, 1.0, cn}

!assign (segid="sbm1" and resid 79 and name he*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 79 and name he*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
!       {vw, 1.85, 2, 3.0}

assign (segid="sbm1" and resid 81 and name hn) (segid="sbm1" and resid 80 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 81 and name hn) (segid="sbm2" and resid 80 and name hn) 1.8 0 1.7
!       {m?, 8.17, 6, 0}

!assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {vw, 4.28, 5*ov, 0, amb}

!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81
!SEQ
assign (segid="sbm1" and resid 80 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 80 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.1
!       {s?, 7.8, ~18, 0}

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 2.4
!       {mw, 3.39, 6ov, 0, amb}

assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.7
!       {m, 2.05, 10, 0}

assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {m?, 0.94, 8ov, 1.5, amb}        

assign (segid="sbm1" and resid 82 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 82 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 1.1
!       {s?, 7.8?, ~18, 0}

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82
!SEQ
assign (segid="sbm1" and resid 81 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 81 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 8.13, 8*, 0} 

assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 4.28, 4*, 0} 

assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 3.66, 4*, 0}

!assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 1.02, 8*, 1.5, amb}

assign (segid="sbm1" and resid 83 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 7.27, 3, 0}

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83
!SEQ
assign (segid="sbm1" and resid 82 and name hn) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 82 and name hn) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.1
!       {s?, 7.90, 8} 

assign (segid="sbm1" and resid 82 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 82 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 2.4
!       {w, 3.30, 4} 

assign (segid="sbm1" and resid 82 and name hb) (segid="sbm1" and resid 83 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hb) (segid="sbm2" and resid 83 and name hn) 1.8 0 3.2
!       {w, 3.77, 4}

assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {w, 0.59, 3}

!R assign (segid="sbm1" and resid 84 and name hn) (segid="sbm1" and resid 83 and name hn) 1.8 0 1.5
!R assign (segid="sbm2" and resid 84 and name hn) (segid="sbm2" and resid 83 and name hn) 1.8 0 1.5
!       {m, 7.52, 9}

!assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {vw, 2.73, 4*, amb}

!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84
!SEQ
assign (segid="sbm1" and resid 83 and name hn) (segid="sbm1" and resid 84 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 83 and name hn) (segid="sbm2" and resid 84 and name hn) 1.8 0 1.7
!       {s, 7.25, 7}    strong relative to others

assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 4.48, 1, amb}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 1.62, 4}

!NOTES 3D NOESY: noesy100- 325 151 37





!His 85?  
!SEQ
!assign (segid="sbm1" and resid 86 and name hn) (segid="sbm1" and resid 85 and name hn)
!assign (segid="sbm2" and resid 86 and name hn) (segid="sbm2" and resid 85 and name hn)
!       ??NN (hn107) 8.0ppm, vw(),  braod peak

!assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 85 and name hn) 1.8 0 4.2 
!assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 85 and name hn) 1.8 0 4.2 
!       alpha-N-1 (hn110) 4.7ppm, (), ~255, dispersive in 100ms and 200ms strgr,
   
!assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 85 and name hn) 1.8 0 4.2 
!assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 85 and name hn) 1.8 0 4.2 
!       beta1-N-1 (hn110) 3.00ppm, vw(), 317, centered more at 254

!assign (segid="sbm1" and resid  84and name hb*) (segid="sbm1" and resid 85 and name hn)
!assign (segid="sbm2" and resid  84and name hb*) (segid="sbm2" and resid 85 and name hn)
!       beta2-N-1 (hn110) 2.7ppm, (), could ovlp another peak

!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?
!INTRA

!SEQ
!assign (segid="sbm1" and resid 85 and name hb) (segid="sbm1" and resid 86 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 85 and name hb) (segid="sbm2" and resid 86 and name hn) 1.8 0 4.2
!       beta1-N-1 (hn119) 2.2ppm, (), could ovlp beta1

!assign (segid="sbm1" and resid 85 and name hb) (segid="sbm1" and resid 86 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 85 and name hb) (segid="sbm2" and resid 86 and name hn) 1.8 0 3.2
!       beta2-N-1 (hn119) ppm, (4/2), could ovlp beta2

!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!SEQ
!assign (segid="sbm1" and resid 86 and name hn) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid 86 and name hn) (segid="sbm2" and resid 87 and name hn)
!       ?? NN-1 (hn) 8.01ppm, (), negative peak at 8.01

!assign (segid="sbm1" and resid 86 and name hb) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 86 and name hb) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
!       beta-N-1 (hn107) 2.19ppm, vw(3), ~347, close to negative peak

!assign (segid="sbm1" and resid 86 and name hb) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 86 and name hb) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
!       beta-N-1 (hn107) 1.84ppm, (), could ovlp beta2

!assign (segid="sbm1" and resid 88 and name hn) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 88 and name hn) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
!       NN (hn5) 7.49ppm, vw(3), ~152
!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88
!SEQ
!amb assign (segid="sbm1" and resid 87 and name hn) (segid="sbm1" and resid 88 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 87 and name hn) (segid="sbm2" and resid 88 and name hn) 1.8 0 3.2
!       {w?, 7.5, 6?}

assign (segid="sbm1" and resid 87 and name ha) (segid="sbm1" and resid 88 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 87 and name ha) (segid="sbm2" and resid 88 and name hn) 1.8 0 3.2
!       {w, 3.98, 3, cn}

assign (segid="sbm1" and resid 87 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 87 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 3.2
!       {w, 2.43, 3, ncn}

assign (segid="sbm1" and resid 87 and name hd*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 87 and name hd*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 6.10, 9*}

assign (segid="sbm1" and resid 87 and name he*) (segid="sbm1" and resid 88 and name he*) 1.8 0 3.5
assign (segid="sbm2" and resid 87 and name he*) (segid="sbm2" and resid 88 and name he*) 1.8 0 3.5
!       {m, 6.50, ~10, 2Droe, amb}

!amb assign (segid="sbm1" and resid 87 and name hz) (segid="sbm1" and resid 88 and name he*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 87 and name hz) (segid="sbm2" and resid 88 and name he*) 1.8 0 1.5
!       {m, 6.97, >10, 2Droe, amb}

!amb assign (segid="sbm1" and resid 89 and name hn) (segid="sbm1" and resid 88 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 89 and name hn) (segid="sbm2" and resid 88 and name hn) 1.8 0 1.7
!       {m?, ~7.6, 9ov, amb}

!assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 4.20, ~12*, 0, amb}

!amb assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 1.81, 6*, 1.0, amb}

!assign (segid="sbm1" and resid 89 and name hb*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 89 and name hb*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 1.97, 9*, 1.0, amb}

!amb/SD assign (segid="sbm1" and resid 89 and name hg*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!amb/SD assign (segid="sbm2" and resid 89 and name hg*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 2.16, 10*, 0, amb}

!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89
!SEQ
assign (segid="sbm1" and resid 88 and name hn) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 88 and name hn) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 7.46, 6} 

assign (segid="sbm1" and resid 88 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 88 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 1.7
!       {m, 3.98, 10ov, amb} 

assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 3.30, 4}

!RS assign (segid="sbm1" and resid 88 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 88 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 2.95, 4}

assign (segid="sbm1" and resid 88 and name hd*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 88 and name hd*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 7.33, 6, amb}

assign (segid="sbm1" and resid 90 and name hn) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 90 and name hn) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 8.12, 2}

!amb assign (segid="sbm1" and resid 90 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 90 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw?, 3.98, 10ov}

!assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 3.14, 7*, amb}

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 
!SEQ
!R assign (segid="sbm1" and resid 89 and name hn) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 89 and name hn) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {vw, 7.57, 5*, 0} 

assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 90 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 90 and name hn) 1.8 0 1.1
!       {s, 4.17, 7, 0, ncn, amb}

!R assign (segid="sbm1" and resid 91 and name hn) (segid="sbm1" and resid 90 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 91 and name hn) (segid="sbm2" and resid 90 and name hn) 1.8 0 ?
!       {?, 8.0, ?, 0}

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114





!Glu 91
!SEQ
!amb assign (segid="sbm1" and resid 90 and name hn) (segid="sbm1" and resid 91 and name hn)  1.8 0 3.2
!amb assign (segid="sbm2" and resid 90 and name hn) (segid="sbm2" and resid 91 and name hn)  1.8 0 3.2
!       {w?, 8.09, ?, amb} 

assign (segid="sbm1" and resid 90 and name ha) (segid="sbm1" and resid 91 and name hn) 1.8 0 1.1
assign (segid="sbm2" and resid 90 and name ha) (segid="sbm2" and resid 91 and name hn) 1.8 0 1.1
!       {s, 4.66, 6, cn} strong relative to other pks

assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 4.2
!       {vw, 3.14, 6*}

!RS assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 91 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 91 and name hn) 1.8 0 4.2
!       {vw, 3.06, 6*}

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn) 
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************

!M = restraint not used b/c pk does not show for all of mulpiples (ie 3a,3b,3c not all show the peak)




!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!MED
assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 8.96/9, 4*, 0}, 3ahn 8.94, 3bhn 9.01, 3chhn 8.92

!R assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 8.09, 5*, 0}

!assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw?, 2.00, 7*, 1.0, amb}, 4b-hb* 2.00, helix 1 cap ? {DJW removed}?

!R assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm1" and resid 1 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm2" and resid 1 and name hn) 1.8 0 3.2
!       {w?, 2.22, 5*, 1.0, amb}, TO OTHER 4hb*:4a_hb* at 2.24, helix 1 cap

!assign (segid="sbm1" and resid 4 and name hg*) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 4 and name hg*) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw?, 2.43, 7*, 1.0, amb}, 2hg* 2.46 ? {DJW removed}?

!amb assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 1 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 1 and name hn) 1.8 0 4.2
!       {vw, 8.55/8, 4*, 0}, K5chn 8.51, K5ahn 8.57; K5bhn 7.88 vvw cl=0.01 in 3D

!NOTES 3D NOESY: noesy100-92 51 28
!       NOE, hn[], D2(pt), ovlp
!       NN,98, could ovlp nn+2
!       N+2 (hn70/hn71), 98, could ovlp nn
!       N+3 (hn55), 129
!       N+4 (hn26), 112

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2
!MED
assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 2 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 2 and name hn) 1.8 0 4.2
!       {vw, 8.09, *, 0} 

!assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 2 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 2 and name hn) 1.8 0 4.2
!       {vw, 8.53, *, 0} {DJW removed}

assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 2 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 2 and name ha) 1.8 0 1.5
!       {m?, 1.89, 8?, 1.0}

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!MED
!M assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
!       {vw, 8.55, *, 0}  

assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm1" and resid 3 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm2" and resid 3 and name ha) 1.8 0 1.5
!       {m?, 1.68, 10?, 1.5}

!assign (segid="sbm1" and resid 7 and name he*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 7 and name he*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!       {vw, 2.09, 2, 4.4, d'} {DJW removed}

!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
!       NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find

!Leu 3c (nh- 8.92; n= 121.62) hn71
!       overlaps L3a in 1H and 15N in 3D





!Glu 4a
!MED
!M assign (segid="sbm1" and resid 0 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 0 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 3.90, 5*, 0, amb}

!M assign (segid="sbm1" and resid 1 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 1 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 10.24, *3, 0}, this is S1ahn, S1bhn at 9.95 also here

!R/M assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!R/M assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 8.96, 7ov, 0}       

assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {w, 4.04, 5ov, 0, amb}

assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 4 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 4 and name ha) 1.8 0 2.4
!       {mw?, 2.54, 4?, 1.0}

!NOTES 3D NOESY: noesy100-273 129 31 
!       NN-1 (hn70/71) 98, could ovlp nn-2
!       NN-2 (hn62),  could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33 
!       K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33





!Lys 5a
!MED
!M assign (segid="sbm1" and resid 2 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 2 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 8.98, 2*, 0}

assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 4.04, 3, 0}

!R assign (segid="sbm1" and resid 3 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 3 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 8.98, 3*, 0}

assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {w, 4.04, 3?, 0}

!M assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 8.33, 9*, 0}

assign (segid="sbm1" and resid 8 and name hb) (segid="sbm1" and resid 5 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 8 and name hb) (segid="sbm2" and resid 5 and name ha) 1.8 0 2.4
!       {mw?, 2.24, 4, 0}

!assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2 
!assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2 
!       {vw, 1.24, 9*, 2.9, amb} could be v13hg* but seems too far {DJW removed}

!M assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 0.97, 3*, 2.9}


!NOTES 3D NOESY: noesy100- 233 112 35
!       (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30 
!       A6a NN (hn83) 131, could ovlp nn-1
!       NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
!       NN-3 (hn62) 97, could ovlp NN-2

!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35  
!       NN-1 (hn55), could ovlp nn 
!       NN (hn83)  131, could ovlp nn-1
!       NN-2 (hn70/71) 98, could ovlp NN-3
!       NN-3 (hn62) 98, could ovlp NN-2 
!4D CN: 1.65 may be hd and hg

!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34  





!Ala 6a
!MED
assign (segid="sbm1" and resid 2 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 2 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
!       {w, 4.07, 2ov, 0, ncn}

assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
!       {w, 4.07, 2ov, 0, amb}

assign (segid="sbm1" and resid 4 and name hn) (segid="sbm1" and resid 6 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 4 and name hn) (segid="sbm2" and resid 6 and name hn) 1.8 0 3.2
!       {w, 8.06, ?, 0, amb}, above is 4a-hn, 6b-hn sees 4b-hn at 7.74

assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm1" and resid 6 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm2" and resid 6 and name ha) 1.8 0 1.5
!       {m?, 1.65, >10?, 1.5, amb}, A6hb* and A9hb* ovlp in both 13c and 1h
!NOTES 3D NOESY: noesy100- 279 131 26
!       aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak

!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
!       M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
!       K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
!       V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
!       L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
!       E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find





!Met 7
!MED
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w?, 4.04, 9?, 0, amb}

assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 2.4
!       {mw, 3.30, 5, 0}

assign (segid="sbm1" and resid 5 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w?, 8.5, 9?, 0, amb}

assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 7 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 7 and name hn) 1.8 0 4.2
!       {w, 3.88, 2, 0} 

!R assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 7 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 7 and name hn) 1.8 0 3.2
!       {w?, 7.7, 11 ovlp?, 0}

!dont see 10hb*-7ha b/c 7ha in along carrier, but assigned 7ha-10hb*

!assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
!       {w, 2.52, 4, wk cfilt??}        for test14d strucs:
!       intramolecular: Average=4.653 Angtroms, stand. dev.=0.4284, min= 4.014, max= 5.361
!       intermolecular: Average=8.302 Angtroms, stand. dev.=0.5395, min= 7.24, max= 9.299
! {DJW removed}

!NOTES 3D NOESY
!       noesy100- 254 121 39
!       (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
!       V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
!       K5 bN-1 (hn83) 365, ovlps L44hb and hg
!       K5 NN-2  (hn24), could ovlp nn, as well as L44,N38
!       A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
!       L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
!       same coordinates as N38
!       ha dispersive in 3D 5 ctrs in 4D go with 3




!Val 8a
!MED
!M assign (segid="sbm1" and resid 4 and name ha) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!M assign (segid="sbm2" and resid 4 and name ha) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 3.28, 2*, 0, amb}

assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 3.90, 3, 0, amb}, above is for 5a/c-hn, 8b-hn sees 5b-hn at 3.98

!R assign (segid="sbm1" and resid 10 and name hn) (segid="sbm1" and resid 8 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 10 and name hn) (segid="sbm2" and resid 8 and name hn) 1.8 0 3.2
!       {w, 8.33, 7ovlp?, 0} 

assign (segid="sbm1" and resid 11 and name hb) (segid="sbm1" and resid 8 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 11 and name hb) (segid="sbm2" and resid 8 and name ha) 1.8 0 1.5
!       {m?, 1.67, 8?, 0}, 8 lvls in 3d along 8ha in d1 but only 1 lvl @ d2=ha

!NOTES 3D NOESY: noesy100- 239 113 33
!       (nh- 8.50ppm; n= 199.20) hn43 
!       NN-1 (hn8) 8.33, 121, could ovlp NN+2
!       NN+2 (hn52) 8.29, could ovlp nn-1
!       aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
!       NN-1 (hn) 8.33ppm, (),could ovlp hn42
!       NN+2 (hn65) 8.4ppm, (), could ovlp hn42 





!Ala 9
!MED
assign (segid="sbm1" and resid 5 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 5 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {w, 3.93, 1, 0, amb}

!assign (segid="sbm1" and resid 5 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 5 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 1.97, 9*, 1.0, amb} {DJW removed}

!assign (segid="sbm1" and resid 6 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 6 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 8.06, 9*, 0, amb}

assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 9 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 9 and name hn) 1.8 0 2.4
!       {mw?, 4.28, 7?, 0, amb}

assign (segid="sbm1" and resid 7 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {w, 8.31, 11ovlp?, 0, acd11}

!assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 2.52, 2, 1.0, amb} {DJW removed}

assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 3.2
!       {w, 8.39-44, 8ovlp?, 0, amb}

!assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 2.81, 3*, 1.0, amb} {DJW removed}

assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 9 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 9 and name ha) 1.8 0 1.5
!       {m, 2.81, 11?, 1.0}

!RS assign (segid="sbm1" and resid 12 and name hb*) (segid="sbm1" and resid 9 and name ha) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 12 and name hb*) (segid="sbm2" and resid 9 and name ha) 1.8 0 1.5
!       {m, 2.90, 11?, 1.0}

!NOTES 3D NOESY:
!       noesy100- 307 143 27
!       (nh- 7.71ppm; n= 122.98) hn81
!       V8a or b NN-1 (hn43) 114, could ovlp nn+2
!       L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
!       M7 NN-2 (hn8) 8.33ppm, could ovlp nn
!       I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1





!Leu 10a
!MED
assign (segid="sbm1" and resid 6 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 4.28, 9*, 0, amb}

assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 4.80, 6*, 0}

assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 10 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 10 and name hb*) 1.8 0 3.2
!       {w?, 4.75, 1*, 1.0}, only shows at cl=0.06, but at carrier in D1 and D2
!       so may be stronger, shows @ D2=2.53

assign (segid="sbm1" and resid 7 and name ha) (segid="sbm1" and resid 10 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name ha) (segid="sbm2" and resid 10 and name hd*) 1.8 0 1.5
!       {m, 4.75, 9, 2.9, no cfilt}

!amb assign (segid="sbm1" and resid 7 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 7 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {w, 2.06, 11, 4.4} mostly due to intermolecular contribution

assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {w, 3.52, 1, 0}

assign (segid="sbm1" and resid 8 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 8.50, 10ovlp?, 0, acd11}

!amb assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 0.90, 3, 2.9, cn} not in 3D

assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 10 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 10 and name hn) 1.8 0 3.2
!       {w, 8.17, 4, 0}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 10 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 10 and name ha) 1.8 0 1.5
!       {m, 2.30, 11?, 0}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d'', w, 2.27, 4, 2.9}

!assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 1.21, 2, 2.9}

!RS assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d', w, 1.21, 5, 5.8}

assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d'', w, 1.21, 6, 5.8}

!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a
!MED
assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 3.2
!       {w, 3.52, 1, 0}

!assigned 8ha-11hb

!amb assign (segid="sbm1" and resid 9 and name hn) (segid="sbm1" and resid 11 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 9 and name hn) (segid="sbm2" and resid 11 and name hn) 1.8 0 ? 
!       {w, 7.74, 3, 0}

assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {w, 4.28, 4*, 0}

!assigned 11ha-14hb1&2
!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12
!MED
assign (segid="sbm1" and resid 8 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 8 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
!       {w, 3.52, 1, 0, amb}

assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
!       {w, 4.28, 2, 0}

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {w, 4.12, 6*, 0, amb}

assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 12 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 12 and name ha) 1.8 0 3.2
!       {w, 3.09, 2*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13
!MED
assign (segid="sbm1" and resid 9 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 9 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 3.2
!       {w, 4.28, 6*, 0, amb}

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 1.7
!       {m?, 4.12, 6, 0}

assign (segid="sbm1" and resid 11 and name hn) (segid="sbm1" and resid 13 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name hn) (segid="sbm2" and resid 13 and name hn) 1.8 0 3.2
!       {w, 8.4, ?, 0, note}

assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!       {w, 3.39, 2, 0, amb}

!amb/art assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!       {vw, 3.20, 5*, 1.0}

assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 13 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 13 and name ha) 1.8 0 1.5
!       {m?, 2.14, 7?, 1.0}

!RS assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 13 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 13 and name ha) 1.8 0 3.2
!       {w, 2.41, 6?, 1.0}

!assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
!       {vw, 2.34, 3, 2.5}{DJW removed}

assign (segid="sbm1" and resid 16 and name hg*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hg*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 2.22, 4, 2.5}

assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 2.4
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 2.4
!       {mw, 7.30, 7, 3.9}

!R assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 13 and name hg*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 13 and name hg*) 1.8 0 3.2
!       {w, 7.30, 4, 3.9}

!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b
!MED
assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 4.12, 8?, 0, amb}

assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 3.39, 3, 0, ncn}

assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 14 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 14 and name hb*) 1.8 0 3.2
!       {w?, 3.39, 3?, 1.0, ovlps 14ha}

!amb assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 14 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 14 and name hb*) 1.8 0 3.2
!       {w, 3.33, 1, 1.0, ovlps 14ha}

!amb assign (segid="sbm1" and resid 11 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 0.15, 6*, 1.5, amb}

!amb assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 0.18, 6*, 1.5, amb}

assign (segid="sbm1" and resid 12 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 12 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 8.17, 5*, 0} 

assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 8.32, 6, 0}

!amb/art assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 7.38, 1*, 0, amb} 

assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
!       {w?, 2.67, ?, 0},  vw pk in 4D

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15
!MED
assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 3.2
!       {w, 3.38, 2*, 0}

assign (segid="sbm1" and resid 13 and name hn) (segid="sbm1" and resid 15 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hn) (segid="sbm2" and resid 15 and name hn) 1.8 0 3.2
!       {w, 8.4, 7*, 0}

assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {w, 3.82, 2*, 0}  16ha also at 3.82 but looks too far

!dont see 18hb*-15ha or 15ha-18hb*

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16
!MED
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 16 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 16 and name hn) 1.8 0 3.2
!       {w, 3.82, 3, 0}

assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 16 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 16 and name hn) 1.8 0 4.2
!       {w, 1.21, 3, 3.4, ncn}

!R/amb assign (segid="sbm1" and resid 14 and name hn) (segid="sbm1" and resid 16 and name hn) 1.8 0 ?
!R/amb assign (segid="sbm2" and resid 14 and name hn) (segid="sbm2" and resid 16 and name hn) 1.8 0 ?
!       {?, 8.4, ?, 0}
!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17
!MED
assign (segid="sbm1" and resid 13 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 3.2
!       {w?, 3.82, 7 ovlp 16ha?, 0, amb}

!assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 1.21, 1, 2.9, amb}{DJW removed} 

!R assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 17 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 17 and name hd*) 1.8 0 3.2
!       {w, 1.21, 4, 5.1} 

!amb assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 17 and name he*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 17 and name he*) 1.8 0 1.5
!       {m, 1.21, 10, 5.1} neither 13hg1/2 see 17he*

!R assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 17 and name hb*) 1.8 0 4.2
!R assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 17 and name hb*) 1.8 0 4.2
!       {vw, 3.52, 2*, 0}

assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {w, 5.15, 6*, 0}

!amb assign (segid="sbm1" and resid 15 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 15 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 3.20, 4*ov, 1.0, amb}

!R assign (segid="sbm1" and resid 19 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 19 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 8.04, 4*, 0}

!amb assign (segid="sbm1" and resid 20 and name hn) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 20 and name hn) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 7.17, 9*ov, amb}   20hn not see 17hn

!amb assign (segid="sbm1" and resid 20 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 20 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 3.17, 4* ov?, 1.0}, could be 14hb1 at 3.14, and 15hb1 at 3.20

!amb/art assign (segid="sbm1" and resid 20 and name hd*) (segid="sbm1" and resid 17 and name ha) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 20 and name hd*) (segid="sbm2" and resid 17 and name ha) 1.8 0 4.2
!       {w, 3.14, 3, 1}

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18
!MED
assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 5.15, 5*, 0}

assign (segid="sbm1" and resid 16 and name hn) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 16 and name hn) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 8.33, 8*, 0} 16hn not see it

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19
!MED
!assign (segid="sbm1" and resid 15 and name ha) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 15 and name ha) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 5.15, 5*, 0}{DJW removed for now}

!assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 7.38, 4*, 0}{DJW Removed for now}

!assign (segid="sbm1" and resid 17 and name hb*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 17 and name hb*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {w, 2.65, 2*, 1.0, amb} {DJW removed}

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20
!MED
!assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
!       {vw, 4.15, 6*, 0}, could be 30ha at 4.17, or 21ha at 4.20??     vios w/ sani {DJW removed for now)i

!amb assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 20 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 20 and name hb*) 1.8 0 3.2
!       {w, 4.14, 4?, 1.0, amb}

!amb assign (segid="sbm1" and resid 17 and name ha) (segid="sbm1" and resid 20 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 17 and name ha) (segid="sbm2" and resid 20 and name hd*) 1.8 0 3.2
!       {w, 4.14, 5, 1.0, amb}

!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21
!MED
!amb assign (segid="sbm1" and resid 17 and name hn) (segid="sbm1" and resid 21 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 17 and name hn) (segid="sbm2" and resid 21 and name hn) 1.8 0 ?
!       {?, 7.38, 2*, 0} 17hn not see 21hn

!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22
!MED

!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23
!MED
!amb assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 1.51, ~6*, 1.0, amb} 26g1 sees it

!RS assign (segid="sbm1" and resid 26 and name hg*) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 26 and name hg*) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 1.26, 3*, 1.0,} 

!amb/art? assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, ~1.9, 5*, 1.0, amb}, could be to R20hb* also but do not think so

!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24
!MED
!assign (segid="sbm1" and resid 26 and name hn) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 26 and name hn) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 7.71, 4*, 0, amb}{DJW removed}

!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25
!MED
!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 2.71, 8*, 1.0, amb}

!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 2.62, 8*, 1.0, amb}

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26
!MED
!amb assign (segid="sbm1" and resid 21 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 21 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 1.89, 2, 1.0, amb} not sure peak is real

!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 2.73, 3, 1.0, amb} 23hb1 does not see pk at 7.7, but only assignment makes sense

!amb/art assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name ha) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name ha) 1.8 0 4.2
!       {w, 2.72, 3, 1.0}, 23hb1 not see 26ha

!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hg*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hg*) 1.8 0 4.2
!       {vw, 2.72, 1, 2.0}

!amb/RS assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!amb/RS assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 2.6, ~8*, 1.0, amb}

!amb assign (segid="sbm1" and resid 23 and name hb*) (segid="sbm1" and resid 26 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 23 and name hb*) (segid="sbm2" and resid 26 and name hb*) 1.8 0 3.2
!       {w, 2.63, 4, 2.0, amb rcp}
        
assign (segid="sbm1" and resid 24 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 24 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 4.26, 1, 0, amb}

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27
!MED
!amb/SD assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!amb/SD assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 3.76, 1, 2.9}

!assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 4.37, 2, 2.9}{DJW removed}

assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {w, 2.49, 5, 3.9}

!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 2.06, 5, 3.9}

!amb assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 2.27, 3, 3.9}

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {m, 4.00, 8, 2.9}

!assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 1.28, 6, 3.9} {DJW removed}

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 1.5
!       {m, 0.36, 10, 5.8}

!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28
!MED
!assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w, 2.52, 6&3, 1.0, cn} {DJW removed}

!RS assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw?, 2.05, 4ov?/2, 1.0, cn}

!assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w?, 2.35, 9ov/4, 0, cn} {DJW removed}

!assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 7.00, 7*, 0, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 8.42, 4*, 0, amb}, might be G22hn or E67hn but dont think so {DJW removed}

!assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 4.01, 5*ov, 0, amb}{DJW removed}

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29
!MED
!art? assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.66, 2*, 0}

assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 7.00, 1*, 0, amb}

!assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 2.54, 7*, 1.0, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.42, 4*, 0, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 29 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 29 and name hn) 1.8 0 3.2
!       {w, 2.13, 4, 1.0, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 29 and name ha) 1.8 0 1.5
!assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 29 and name ha) 1.8 0 1.5
!       {m, 2.15, 8, 1.0}{DJW removed}

!RS assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 29 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 29 and name ha) 1.8 0 3.2
!       {w, 1.35, 5, 1.0}

!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 0.94, 5*, 2.9, amb}{DJW removed}

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30
!MED
!art? assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
!       {w, 9.23, 3, 0}

assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 4.88, 1, 0, amb}

assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {w?, 2.33, <10/~9, 0, amb}      29hb 2.33

!amb assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
!       {w, 3.04, 5/??, 1, amb}

!R assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 8.42, 2, 0}

!assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 1.94, 6*, 1.0, amb}

!30ha-33hb1/2 assigned

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31
!MED
!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 0.64, 5, 2.4, ncn}

assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 9.22, 1, 0}

!amb assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 4.93, 2*, 0, amb}

!RS assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 2.35, 3, 1.0, cn}

!amb assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 1.7
!       {m?, 1.73, 11/0, 1.0, amb}  K28hb2 or hd* at 1.73, K29hg* at 1.78 - none see pk at 7.00

!amb assign (segid="sbm1" and resid 28 and name hg*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name hg*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w, 1.54, 5, amb} could be 29hd1 1.53

!amb assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 31 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 31 and name hn) 1.8 0 3.2
!       {w?, 1.73, 11/0, amb}  K28hb2 or hd* at 1.73, K29hg* at 1.78 - none see pk at 7.00

!SD? assign (segid="sbm1" and resid 28 and name he*) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 28 and name he*) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 3.01, 5*, 1, amb} 

assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 9.12, 4*, 0}

!R assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 8.06, 2, 0, amb}, might be to 65hn or 66hn but dont think so

!assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 1.92, 6*, 1.0, amb}

!assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 6.89, 6*, 0, amb}{DJW removed}

assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 31 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 31 and name ha) 1.8 0 2.4
!       {mw?, 2.29, 13?ovlp, 1.0}

!amb assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 31 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 31 and name hn) 1.8 0 4.2
!       {vw, 0.94, 5*, 1.0, n} 32hd2* also at 0.94 but looks too far

!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32
!MED
!assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w, 1.51, 10 ovlp 32hg?, 1.0, amb} pk too stg for 32hg and 27hb1 close in model {DJW removed}

!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m, 0.64, 9, 3.4, ncn}{could be 35 or 27; DJW removed}

!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
!       {d', m, 0.57, 8, 5.8}{DJW removed}

!art? assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {w, 1.78, 6, 3.9}

assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 1.7
!       {m?, 3.77, 9&1, 0}

!R assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 32 and name hb*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 32 and name hb*) 1.8 0 3.2
!       {w, 3.76, 3, 1.0}

assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 3.76, 4, 2.9}

!art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 1.49, 6, 3.9}

assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 3.2
!       {w, 9.37, 7*, 0} 

assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {w, 4.17, 7*, 0, amb}

!assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {vw, 8.20, 8*, 0, amb}{DJW removed}

!35hb1/2-32ha weak @ d2=4.01, 32ha - 35hb1&2 assigned as w

!assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 0.93, 6, 3.9}{DJW removed}

!amb/R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 0.57, 7, 5.8}

!art? assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 0.57, 8, 5.8} off in 13C cs and does not look real

!amb assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 3.19, 4, 2.9} looks far, but peak looks real, probably 36hg2* to 40hd1* 

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
!       {d', m, 0.50, 8, 4.4}

!R assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w?, 0.59, 8, 4.4} could be some contribution as 36hd* to 40hd1*

!amb assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w?, 0.78, 6, 4.4} 2 lvls with LP, probably 36ha to 40hd1*

!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33
!MED
assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 3.79, 3ov, 0}

!amb assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 2.35, 8, 1, ncn}    could be 56hb also

!SD assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!SD assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 1.07, 2*, 1.0, amb}

assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 2.4
!       {mw?, 4.17, 6, 0}

assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 33 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 33 and name hb*) 1.8 0 2.4
!       {mw, 4.17, 5, 1.0}

!RS assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 33 and name hb*) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 33 and name hb*) 1.8 0 4.2
!       {vw, 4.17, 2, 1.0}

assign (segid="sbm1" and resid 31 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w?, 7.0, ?, 0, amb}

!assign (segid="sbm1" and resid 31 and name hb*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 31 and name hb*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 2.52, 1, 1.0, amb}{DJW removed}

!33ha-36hb assigned, and 36hb-33ha also seen as weak

!amb assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 0.80, 1, 1.5, n, amb}

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34
!MED
assign (segid="sbm1" and resid 30 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 30 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 4.17, 4*, 0, amb}

assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 4.31, 3, 0} 

assign (segid="sbm1" and resid 31 and name ha) (segid="sbm1" and resid 34 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 31 and name ha) (segid="sbm2" and resid 34 and name hb*) 1.8 0 3.2
!       {b'', w, 4.33, ?, 1.0}

assign (segid="sbm1" and resid 32 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 8.42, 8*, 0} 

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {w, 3.98, 2, 0, cn}

!R assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 8.58, 9*, 0, amb}

!assign (segid="sbm1" and resid 36 and name hg1*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 36 and name hg1*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 0.78, 6*, 2.5, amb} 3hd2* at 0.78 looks too far {DJW removed}

!amb assign (segid="sbm1" and resid 36 and name hb/g11) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hb/g11) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, ~1.75, 9*, 1.5, amb}

!assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 0.61, 8*, 1.5, amb} 35hd1* at 0.61 looks too far SD? {DJW removed}

!assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 2.71, 6*, 1.0, amb}{DJW removed}

!34ha-37hb1/2 assigned

!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35
!MED
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hn) 1.8 0 2.4
!       {mw?, 4.01, >10&5, 0, cn}

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hb*) 1.8 0 2.4
!       {b', mw, 4.04, 4, 1.0}

assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hb*) 1.8 0 3.2
!       {b'', w, 4.04, 3, 0}

!SD? assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', vw, 3.97, 1, 2.9}

!assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d'', w, 3.97, 5, 2.9}{DJW removed}

!SD assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!SD assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 1.37, 6*, 1.0, amb}

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', m, 1.14, 9, 5.8}

!RS assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
!       {d'', m, 1.14, 9, 5.8}

assign (segid="sbm1" and resid 33 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w, 8.06, 5, 0}

!assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 1.94, 2, 1.0, n, amb}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 3.2
!       {w, 1.21, 6/?*, 2.9, ncn}, V13hg** could contribute {DJW removed}

assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 7.81, 8*, 0, amb}

!amb assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 2.71, 9*, 1.0, amb}

assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 35 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 35 and name ha) 1.8 0 3.2
!       {w, 2.81, 3, 1.0}, 2.81/40.0 vw @ D2=3.57

!amb assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w, 1.71, 6, 3.9, amb}

!SD/art? assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD/art? assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', vw, 2.70, 1, 3.9}

!assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w, 2.27, 4}{DJW removed}

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36
!MED
assign (segid="sbm1" and resid 32 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 32 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 4.01, 5?, 0, amb}

!assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {vw, 1.51, 8*, 0, amb} 27hb1 also at 1.51 but looks too far

!assign (segid="sbm1" and resid 32 and name hg) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hg) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 1.42, 6, 1.5}{DJW removed}

!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 1.21, 4, 2.9}, could be V13hg** but looks too far {DJW removed} 

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.7
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.7
!       {m, 1.21, 9, 4.4}

assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 2.4
!       {mw, 3.49, 5?, 0, amb}

assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 36 and name hb) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 36 and name hb) 1.8 0 3.2
!       {w, 3.52, 3, 1.0}

!amb assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.5
!       {m?, 3.48, 10?ridge, 1.5}

!art? assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!       {w, 2.91, 5, 2.5}

assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 6.89, 2, 0}

!amb assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 4.04, 5?, 0, amb}

assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 36 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 36 and name hn) 1.8 0 3.2
!       {w, 8.33, 4, 0, amb}

!amb assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm1" and resid 36 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm2" and resid 36 and name ha) 1.8 0 3.2
!       {w?, 1.78, 8?, 1.0}, lots possibilities for 1.78

!assign (segid="sbm1" and resid 40 and name hg) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 40 and name hg) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 4.2
!       {vw, 1.42, 2, 1.5}{DJW removed}

!amb/R assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!amb/R assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 0.85, 12, 4.4, med cfilt}

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37
!MED
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
!       {w, 3.49, 2?, 0, amb}

!art? assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 1.43, 2*, 1.0, amb}

!assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 1.21, 2, 1.0, amb}{DJW Removed}

!assign (segid="sbm1" and resid 34 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 34 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 6.95, 4*, 0, amb}{DJW removed}

assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 1.7
!       {m, 4.01, 8, 0, amb}

assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 37 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 37 and name hb*) 1.8 0 2.4
!       {mw, 4.04, 5, 1.0}

!RS assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 37 and name hb*) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 37 and name hb*) 1.8 0 4.2
!       {vw, 4.04, 1, 1.0}

assign (segid="sbm1" and resid 35 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 3.2
!       {w, 8.17, 2, 0}

assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 9.15, 8*, 0}

!amb assign (segid="sbm1" and resid 39 and name hg*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 39 and name hg*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 2.33, 9*, 1.0}, could be 34hb1 at 2.33, M57hb1 2.33, V56hb 2.35

!see no evidence for 40hb*-37ha or vice versa

!assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 0.90, 2, 2.9, cn}, could be other(?) L3hd1* at 0.93/26.8 {DJW removed} 

!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38
!MED
assign (segid="sbm1" and resid 34 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 34 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 3.2
!       {w, 4.04, 8?, 0, amb}

assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 2.4
!       {mw, 3.57, 5, 0}

!38hb2 to 35ha assigned

!amb assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 38 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 38 and name hn) 1.8 0 4.2
!       {vw, 3.22, ?, 0, amb}

assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 38 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 38 and name hn) 1.8 0 3.2
!       {w, 8.53, 6, 0, amb}

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39
!MED
assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 3.58, 2, 0, ncn}

!assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 0.61, 3, 2.9, n, amb}{DJW removed}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 3.22, 1, 0}

!amb/sani assign (segid="sbm1" and resid 36 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb/sani assign (segid="sbm2" and resid 36 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 8.58, 6*, 0}       not sure 36hn sees 39hn

!R assign (segid="sbm1" and resid 37 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 37 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 7.78, 9ovlp/2?, 0} 

!R assign (segid="sbm1" and resid 41 and name hn) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 41 and name hn) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 6.70, 8*, 0} 

!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40 - MED
!amb/SD? assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 3.58, 3*, amb}, could be 42d-hb1

!assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 0.64, 5}{DJW removed}

!SD? assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 0.39, 5*}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {w, 0.57, 8}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 3.2
!       {w, 3.22, 5&2, ncn}

assign (segid="sbm1" and resid 36 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d', m, 3.19, 9}

!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 0.77, 9ov/2, ncn}{DJW removed}

!assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
!assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d<, m, 0.71, 6/11 w/o LP}{DJW removed}

assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 4.20, 9*ov, 0, ncn}

!amb? assign (segid="sbm1" and resid 38 and name hn) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!amb? assign (segid="sbm2" and resid 38 and name hn) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 8.33, 2, 0}, too many choices close by

!SD? assign (segid="sbm1" and resid 38 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 38 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 3.06, 6*, 1.0, amb}

!R assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d'', w, 7.16, 6, 5.4}

assign (segid="sbm1" and resid 43 and name he*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name he*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d'', w, 7.38, 3, 5.4}

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d
!MED
assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 4.20, 6*, 0}, not in 4D, but only assignment that makes sense

assign (segid="sbm1" and resid 39 and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 39 and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 9.18, 5*, 0} 

!dont see 38ha-41hb*

!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d
!MED
assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 5.04, 6*, 0} 

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d
!MED
assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
!       {vw, 5.04, 6*, 0} 

!R assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 0.92, 4}

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 43 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 43 and name hn) 1.8 0 4.2
!       {vw, 0.72, 6*, 2.9}

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 0.64, 7, 5.4}

!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d
!MED
assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 1.5
!       {m, 0.92, 11, 4.9}

assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
!       {w, 1.00, 4, 3.9} 

!RS assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
!       {w, 1.77, 4, 3.9} 

!43hn - 44hn assign weak b/c may overlap w/hn[115]

!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45
!MED
!amb assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 2.05, 1, 1.0, amb}, V80hb at 2.05 also

!amb assign (segid="sbm1" and resid 42 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 42 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw?, 4.68/59.6, 5/3*, ncn}

!M assign (segid="sbm1" and resid 43 and name hn) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid 43 and name hn) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 8.47, 2*, 0}

!amb/SD? assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 7.22, 1, 2.4, amb}

!amb assign (segid="sbm1" and resid 47 and name hb) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 47 and name hb) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 1.78, 6ov&3, 0, cn}

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 
!MED
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 4.07, 5, 0, cn, amb}

!art/SD? assign (segid="sbm1" and resid 44 and name hn) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
!art/SD? assign (segid="sbm2" and resid 44 and name hn) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 8.17, 5*, 0, amb}, sees 44f-hn at 8.17 and 44de-hn at 8.28/31

assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 46 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 46 and name hn) 1.8 0 3.2
!       {w, 0.75, 2, 3.4} could be 47hg2* also


!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47
!MED
assign (segid="sbm1" and resid 44 and name ha) (segid="sbm1" and resid 47 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name ha) (segid="sbm2" and resid 47 and name hd*) 1.8 0 3.2
!       {w, 4.04, 7}

!R assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 1.5
!       {m, 0.71, 11}

assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
!       {w, 0.71, ~5}

!R assign (segid="sbm1" and resid 49 and name hn) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 49 and name hn) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.5
!       {m, 7.68, 6}

!art/SD? assign (segid="sbm1" and resid 49 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 49 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 4.75, 1}

!amb assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 4.2
!       {vw, 2.06, 2} looks too far

assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.5
!       {m?, 3.62, >>10}

assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
!       {w, 2.13, 7}

!RS assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
!       {w, 1.92, 5}

!assign (segid="sbm1" and resid 50 and name hg*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!assign (segid="sbm2" and resid 50 and name hg*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 2.34/33.1, 2}{DJW removed}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 

!nitrogen data too weak

!INTRA

!SEQ

!MED

!LONG

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49
!MED
assign (segid="sbm1" and resid 47 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 3.96, 5}

assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 49 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 49 and name hn) 1.8 0 1.7
!       {s, 0.75, 12}

!amb assign (segid="sbm1" and resid 47/53 and name hd/g2*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 47/53 and name hd/g2*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, ~0.97?, 3, 1.5}

!amb assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {vw, 7.05, 5*, 0, amb - side peak}

!amb assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 0.90-7?, 3, 1.5}

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50
!MED
!SD? assign (segid="sbm1" and resid 47 and name ha) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 47 and name ha) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 3.93, 4*}

!amb assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 0.75, 9*, amb}

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 50 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 50 and name ha) 1.8 0 1.5
!       {m, 2.11, 9ov?}

!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 0.94, 1, 1.5, amb} 53hg1*(0.96) further but closer in CS than 53hg2*(0.90)

!art? assign (segid="sbm1" and resid 48 and name hd*) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 48 and name hd*) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 1.48, 3*, 1.0, amb}

assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 50 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 50 and name hn) 1.8 0 4.2
!       {vw, 7.06, 9*, 0} 

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51
!MED
!assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {vw, 0.75, 1, 1.5, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 49 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 49 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 3.2
!       {w, 7.71, 6, 0}, 49hn not see 9.15 and off in CS (49hn at 7.74)

assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {w, 6.78, 9*, 0}

!assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {vw, 8.64, 1, 0, amb}{DJW removed}

assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 51 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 51 and name ha) 1.8 0 3.2
!       {w?, 2.65, 14, 1.0}

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52
!MED
!amb assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 1.5
!       {g<, m, 2.06, 13, 3.9} 51hb* probably ovlps and 50hb1 may also

!RS assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 52 and name hg*) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 52 and name hg*) 1.8 0 1.5
!       {g<, m, 1.92, 11, 3.9} 50hb2 may ovlp

!assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 2.4
!assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 2.4
!       {g<, mw, 2.20, 8ovlp, 3.9}{DJW removed based on ambiguities}

assign (segid="sbm1" and resid 50 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 50 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 8.55, ~5*, 0, amb}

!assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw?, 2.16, 6, 1.0, cn} viol for wk asbd9

!amb/SD? assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 3.2
!amb/SD? assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 3.2
!       {w?, 2.03, 8ov, 1.0, cn}

!R assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 8.66, 2, 0}

!assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 2.65, 7*, 1.0, amb}{DJW removed}

!assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 7.76, 8*, 0, amb}

assign (segid="sbm1" and resid 55 and name hb*) (segid="sbm1" and resid 52 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 55 and name hb*) (segid="sbm2" and resid 52 and name ha) 1.8 0 1.5
!       {m, 1.96, 9?, 0}

!amb assign (segid="sbm1" and resid 55 and name hd*) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 55 and name hd*) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 1.65, 6ov?, 1.0} A83hb* at ~1.65 and it looks much closer

!amb assign (segid="sbm1" and resid 55 and name hd*) (segid="sbm1" and resid 52 and name hg*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 55 and name hd*) (segid="sbm2" and resid 52 and name hg*) 1.8 0 3.2
!       {g', w, 1.63, 5, 4.4} could be inter?

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53
!MED
!art? assign (segid="sbm1" and resid 48 and name hb*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 48 and name hb*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw#, 1.71, 1, 2.5}

!art? assign (segid="sbm1" and resid 48 and name hd*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 48 and name hd*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 1.49, 2, 2.5}

assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 2.4
!       {mw, 3.63, 8ov/2, 0, cn} 52ha at 3.63, 50ha at 3.60

assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
!       {w, 3.62, 7, 1.5}

!art? assign (segid="sbm1" and resid 50 and name hb*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 50 and name hb*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 1.92, 2, 2.5}

!art? assign (segid="sbm1" and resid 50 and name hg*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 50 and name hg*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 2.34, 1, 2.5}

assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 3.2
!       {w, 9.18, 7*, 0}

assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {w, 4.09, 5*, 0, amb}

!R assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {vw, 7.79, 7*, 0}

!amb assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {vw, 2.35, 1, 1.0, cn} 50hg*. 51hg*, 56hb all at 2.35 - 56hb close enough for vw

assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 53 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 53 and name ha) 1.8 0 1.7
!       {m?, 2.34, 4, 0} med relative to others

assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {vw, 1.21, 5*, 1.5, amb}

!assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 2.4
!assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 2.4
!       {mw, 2.77/32.9, 7, 2.5}{DJW removed}

!SD? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 2, 1.92, 3.0}

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54
!MED
assign (segid="sbm1" and resid 50 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 50 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
!       {w, 3.66, 9ov?, 0, amb} 52ha at 3.63

!assign (segid="sbm1" and resid 51 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 51 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw, 9.18, 6*, 0, amb}{DJW removed} 

assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 1.7
!       {m?, 4.09, 10ovlp?, 0}

assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
!       {w, 7.06, 4, 0}

assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {w, 3.63, 9ov?, 0, amb}

!SD? assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 54 and name hn) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 54 and name hn) 1.8 0 3.2
!       {w, 1.24, 4, 0, amb} off in CS shaould be 1.21 for 56hg1*

!R assign (segid="sbm1" and resid 56 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 56 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw, 8.06, 9*, 0}

!amb assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw?, 2.35, 6ov?, 0, amb} 57hb1 at 2.33

!assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw, 8.33, 2, 0, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {w?, 2.35, 6ov?, 1.0, amb} 56hb at 2.35

assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 54 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 54 and name ha) 1.8 0 1.5
!       {m, 2.29, 9, 1.0}

!RS assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 54 and name ha) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 54 and name ha) 1.8 0 4.2
!       {w, 1.87, 3, 1.0}

!amb assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 54 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 54 and name hn) 1.8 0 4.2
!       {vw, 2.87, 2, 1.0, amb}

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55
!hn nearly ovlps E49
!MED
assign (segid="sbm1" and resid 51 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 51 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 4.09, ?, 0, amb}

assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 1.7
!       {m, 3.66, 9ov, 0}

!assign (segid="sbm1" and resid 52 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 52 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {vw, 7.06, 8*, 0, amb}{DWJ removed}

assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 6.81, 9*, 0} 

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {w, 3.36, 1, 0}

assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 8.31, 2, 0}

!amb assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 55 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 55 and name hn) 1.8 0 4.2
!       {vw, 2.35, >10/4, 1.0, cn}

assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 55 and name ha) 1.8 0 1.1
assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 55 and name ha) 1.8 0 1.1
!       {s?, 2.11, 15?, 0}

!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56
!MED
assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w, 3.6, 4, 0, ncn}

!assign (segid="sbm1" and resid 53 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 53 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
!       {vw, 3.36, 7*, 0, amb}{DJW removed}

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 1.7
!       {m?, 3.36, 6, 0, ncn, amb}

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
!       {m?, 3.34, 11, 1.5}

assign (segid="sbm1" and resid 54 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w, 8.66, 2, 0}

!assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
!       {vw, 2.65, 2, 0, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w?, 8.27, >10ov, 0, amb} 

assign (segid="sbm1" and resid 59 and name hb) (segid="sbm1" and resid 56 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 59 and name hb) (segid="sbm2" and resid 56 and name ha) 1.8 0 3.2
!       {w, 4.42, 1, 0}

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57
!MED
assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {w, 3.36, 3, 0}

!assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {w, 0.96, 6, 1.5, amb}

!assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 57 and name he*) 1.8 0 1.5
!assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 57 and name he*) 1.8 0 1.5
!       {m, 0.85, 12, 3.0}{DJW removed}

assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 57 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 57 and name hn) 1.8 0 3.2
!       {w, 4.28, 3, 0, ncn, amb}

!R assign (segid="sbm1" and resid 55 and name hn) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 55 and name hn) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw, 7.79, 7*, 0}

assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 57 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 57 and name ha) 1.8 0 2.4
!       {mw?, 1.70, 7?, 1.0}

!RS assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 57 and name ha) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 57 and name ha) 1.8 0 4.2
!       {vw, 1.26, *, 1.0}

!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw, 0.39, 6*, 2.9, amb} 

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 57 and name he*) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 57 and name he*) 1.8 0 4.2
!       {vw, 0.36, 6, 4.4} 60hd1* sees only vw 57he*

!60hb1-57ha very weak at d2=4.04

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58
!MED
assign (segid="sbm1" and resid 54 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 54 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w, 4.28, 2, 0, ncn, amb}

!amb assign (segid="sbm1" and resid 54 and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 54 and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w, 2.65, 3, 1.0, amb}

assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {m, 4.15, 9, 0, ncn, amb}

assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {w, 3.60, 9*, 0}

!amb assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w, 7.76, 6, 0}

assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 58 and name ha) 1.8 0 1.1
assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 58 and name ha) 1.8 0 1.1
!       {s, 2.65, 10, 1.0}

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59
!MED
assign (segid="sbm1" and resid 55 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 55 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
!       {w, 4.15, 5, 0, amb}

!amb assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
!       {w, 1.51, 3, 1.0, amb}   

assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 59 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 59 and name hn) 1.8 0 1.7
!       {m, 3.60, 8, 0, amb}

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw?, 0.83, 3, 1.5, amb} 

!assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 3.55, 5, 1.5}

!amb assign (segid="sbm1" and resid 57 and name hn) (segid="sbm1" and resid 59 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 57 and name hn) (segid="sbm2" and resid 59 and name hn) 1.8 0 3.2
!       {w, 8.28, 14? ovlp 58hn, 0, amb}

!art? assign (segid="sbm1" and resid 62 and name hg*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 62 and name hg*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 4.2
!       {vw, 2.34, 2, 2.5}

!assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 2.67, 1, 1.0, amb}

assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 59 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 59 and name ha) 1.8 0 2.4
!       {mw?, 2.11, 7, 1.0e

!assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 2.27, 5, 2.5}

!NOTES 3D NOESY: noesy100- 281 132 37
!       NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
!       NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]



!Leu 60
!MED
assign (segid="sbm1" and resid 56 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 56 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 3.60, 9*, 0}

!SD? assign (segid="sbm1" and resid 56 and name hb) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 56 and name hb) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 2.35, 1, 0, amb}

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 0.83, ~10*/6, 1.5}

!assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
!assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
!       {d', m, 0.78, 10, 4.4}{DJW removed}

!R assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d'', w, 0.78, 5, 4.4}

assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 2.4
!       {mw, 4.04, 5, 0, cn, amb}

!SD? assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 1.89, 3, 1.0, amb}

assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d', w, 4.05, 5, 2.9}

!R assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 8.31, 1, 0} 

assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {w, 4.04, 4, 0, cn, amb} 

!art? assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 4.97, 3, 2.9}

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61
!MED
assign (segid="sbm1" and resid 57 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {w, 4.03, 10ovlp?, amb} 58ha at 4.03, 59hb at 3.98

!amb assign (segid="sbm1" and resid 57 and name hg*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 57 and name hg*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 2.84, 1, amb}

!assign (segid="sbm1" and resid 58 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 58 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 8.28, 7*, amb}

assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.7
!       {m?, 4.01, 10?, 0, ncn, amb} 57ha at 4.03, 59hb at 3.98

!assign (segid="sbm1" and resid 58 and name hg*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 58 and name hg*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 2.27, 1, 1.0, amb}

assign (segid="sbm1" and resid 59 and name hn) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 59 and name hn) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 8.04, 9*, 0}

!amb/SD? assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 1.37, 1, 1.5, amb}, 33hg1 may be at 1.37

!assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 61 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 61 and name hn) 1.8 0 3.2
!       {w, 2.11, 7, 1.0, amb}

!amb assign (segid="sbm1" and resid 63/76 and name hn/ring) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 63/77 and name hn/ring) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 7.25, 9*, 0} off in CS for 63 at 7.21

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62
assign (segid="sbm1" and resid 58 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 58 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
!       {w?, 4.04, ?, 0, amb} ovlps other peak at 3.98

assign (segid="sbm1" and resid 59 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 59 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 2.4
!       {mw, 3.98, 11&5, 0}

!assign (segid="sbm1" and resid 59 and name hg2*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 59 and name hg2*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 1.38, 1, 1.5, amb}

assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
!       {w?, 7.8, ?, 0}

assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 3.2
!       {w, 3.85, 4*, 0, amb}  

assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 1.21, 3ovlp?, 1.0, amb} 33hg2 1.21

!SD? assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 0.39, 4*, 2.9, amb}



!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63
!MED
assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 63 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 63 and name hn) 1.8 0 3.2
!       {w, 3.86, 5, 0, amb} S30hb* and G66ha2 at 3.88

!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 63 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 63 and name hn) 1.8 0 4.2
!       {vw, 0.07, 3*, 2.9, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 61 and name hn) (segid="sbm1" and resid 63 and name hn) 1.8 0 1.1
!amb assign (segid="sbm2" and resid 61 and name hn) (segid="sbm2" and resid 63 and name hn) 1.8 0 1.1
!       {s?, 7.74, ?, 0}

!amb assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 63 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 63 and name hn) 1.8 0 3.2
!       {w?, 4.12, 12ovlp, amb} G62ha at 4.12 also

!amb assign (segid="sbm1" and resid 66 and name ha*) (segid="sbm1" and resid 63 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 66 and name ha*) (segid="sbm2" and resid 63 and name hn) 1.8 0 4.2
!       {vw?, 3.86-8?, 5, 1.0, amb} S30hb* also at 3.88, 60ha at 3.85

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]





!Gly 64
!MED
!assign (segid="sbm1" and resid 61 and name ha) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 61 and name ha) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 4.39, 5*} 59ha at 4.32 but peak seems to be right on 4.39

!assign (segid="sbm1" and resid 62 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 62 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 3.2
!       {w, 7.79, 3}{DJW removed}

assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 64 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 64 and name hn) 1.8 0 3.2
!       {vw, 4.11, 1} 66ha1 also at 4.12, use 62ha since sees wk 62hn

assign (segid="sbm1" and resid 62 and name hb*) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 62 and name hb*) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 2.57, ~8*, amb}{modified from 62 to 63 beta-N; DJW}

!amb assign (segid="sbm1" and resid 29/65 and name he*/b1) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 29/65 and name he*/b1) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 2.81, 4*, 0, amb}

!R assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 ?
!R assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 ?
!       {?, 8.0, ?, 0}

!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn





!Asp 65
!MED
assign (segid="sbm1" and resid 63 and name hn) (segid="sbm1" and resid 65 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 63 and name hn) (segid="sbm2" and resid 65 and name hn) 1.8 0 4.2
!       {vw, 7.2, 4*} 

assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 65 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 65 and name hn) 1.8 0 3.2
!       {w, 5.02, 3}{modified to 64 from 63; DJW} 

assign (segid="sbm1" and resid 63 and name hb*) (segid="sbm1" and resid 65 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 63 and name hb*) (segid="sbm2" and resid 65 and name hn) 1.8 0 4.2
        {amb NOE that overlaps own beta, but it seems to fit; also own beta looks a little funny; DJW}


!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66
!MED
assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw, 5.02, 7*, 0}, could be dispersive 67ha at 5.07, 63ha looks too far

assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 3.2
!       {w, 7.95, 3, 0{DJW removed for now}
 
!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4





!Glu 67
!MED
assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 3.2 
assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 3.2
!       {?, 8.09, ?, 0} 66hn also at 8.09

!assign (segid="sbm1" and resid 65 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 65 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 3.2
!       {vw, 4.91, 8*ovlp, 0} 65ha at 4.88 and K28ha 4.93, 65ha looks too far

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1





!Cys 68
!MED

!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4





!Asp 69
!MED
!SD? assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 5.04, 3*, amb}

assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 7.95, 2*}

assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 69 and name hn) 1.8 0 2.8
assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 69 and name hn) 1.8 0 2.8
!       {w, 8.36, 4}{DJW removed}

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 3.98, 8*, amb}

assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 2.4
!       {mw?, 2.35, ~13/8, ncn} 72hg22 at 2.33 probably contributes

!RS assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {w, 2.13, 8/6, ncn} 72hb2 at 7.09

assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {w, 2.49, 4/3, ncn}

!RS assign (segid="sbm1" and resid 72 and name hg*) (segid="sbm1" and resid 69 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 72 and name hg*) (segid="sbm2" and resid 69 and name hn) 1.8 0 3.2
!       {w, 2.34, ~13/5, ncn} 

!NOTES 3D NOESY: noesy100- 233 111 27



!Phe 70  
!MED
assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 70 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 70 and name ha) 1.8 0 3.2
!       {w?, 3.33, ?, 1.0}

assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 70 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 70 and name ha) 1.8 0 1.7

!RS assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 70 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 70 and name ha) 1.8 0 3.2
!       {w?, 3.22, ?, 1.0}

!NOTES 3D NOESY: noesy100- 181 89 32





!Gln 71
!MED
assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
!       {w, 8.5, 4?, 0} 

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {vw, 5.34, 7*, 0}

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
!       {w, 2.79, 6, 1.0, amb} Z= F14hb2, N37hb1, F76hb2 from 4D - dont like any

assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
!       {w, 8.6, 4?, 0} 

assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 71 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 71 and name ha) 1.8 0 2.4
!       {w?, 1.44, 1*, 1.0}

!RS assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 71 and name ha) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 71 and name ha) 1.8 0 3.2
!       {w?, 1.44, 1*, 1.0}

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2





!Glu 72
!close to Q16 in 1H and 15N
!MED
assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 5.18, 2, 0} 51ha-16hn may contribute

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 2.84, ~8*, 1.0, amb} looks too far and may be only 69hb2 at 2.79

assign (segid="sbm1" and resid 69 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 2.79, ~8*, 1.0, amb}{DJW removed}

assign (segid="sbm1" and resid 69 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 69 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
        {This noe is overlapped, but fits well; DJW}

assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 3.39, 8*, 0, amb}{DJW removed} 

assign (segid="sbm1" and resid 74 and name hn) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2 
assign (segid="sbm2" and resid 74 and name hn) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {w?, 8.0, ?, 0}

!art? assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 72 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 72 and name hn) 1.8 0 4.2
!       {vw, 1.48, 5*, 1.0, amb}

!R assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 72 and name ha) 1.8 0 1.1
!R assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 72 and name ha) 1.8 0 1.1
!       {s?, 1.26, 10, 1.5}

!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73
!MED
!amb assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 73 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 73 and name ha) 1.8 0 3.2
!       {w, 5.15, 4, 0, amb} looks too far

!assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 2.84, 2ov, 1.0, amb}{DJW removed}

assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w?, 3.39, 6ov?, 0, amb}

!73hb1/2-70ha assigned

!assign (segid="sbm1" and resid 71 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {w?, 7.93, 3?, 0, amb}

assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 73 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 73 and name hn) 1.8 0 2.4
!       {w, 3.55, 1, 0}

!assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 2.13, 6ov, 1.0, amb}{DJW removed}

!R assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 7.86ov, 3, 0}

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 1.24, 2ov, 1.5, amb} 75hb* looks too far, think its 32hd1* at 1.21 and 27hb2 at 1.26

!amb assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 2.81, 2ov?, 1.0, amb}

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 73 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 73 and name ha) 1.8 0 3.2
!       {mw?, 3.06, 4, 1.0}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 73 and name ha) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 73 and name ha) 1.8 0 4.2
!       {w, 2.81, 5?, 1.0}

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74
!MED
assign (segid="sbm1" and resid 70 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 3.39, 3?, 0, amb}

!assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 6.30, 5*, 2.4, amb}{DJW removed}

assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 1.7
!       {mw, 3.55, 7, 0, amb}

assign (segid="sbm1" and resid 72 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 72 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {w, 8.36, 2, 0} 

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 3.2
!       {w, 4.01, 1, 0}

!assign (segid="sbm1" and resid 72 and name hb*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 72 and name hb*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 2.33, 7*, 1.0, amb}{DJW removed}

assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {w?, 7.99, ?, 0, amb}

assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 74 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 74 and name ha) 1.8 0 2.4
!       {m, 1.73, 7?, 0}, 74hg* also at 1.73, so may be weak

assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
!       {m?, 0.77, 11, 3.0, vwk cfilt 0.79?}

!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 0.48, 7*ov, 1.5, amb}{DJW removed}

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
!       {w, 0.48, 7, 3.0}

!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75
!MED
assign (segid="sbm1" and resid 71 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 71 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 3.2
!       {w, 3.55, 2, 0}

!assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 2.13, 1ov, 1, amb}{DJW removed}

!assign (segid="sbm1" and resid 71 and name hg*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 71 and name hg*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 2.30, 1, 1.0, amb}[DJW removed}

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 75 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 75 and name hn) 1.8 0 2.4
!       {mw?, 4.01, 6, 0, cn}

assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 75 and name hb*) 1.8 0 1.1
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 75 and name hb*) 1.8 0 1.1
!       {s, 3.97, >10, 1.5}

assign (segid="sbm1" and resid 73 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {w, 8.63, 1, 0}

!assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 6.92, 5*, 2.4, amb}{DJW removed}

assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {w, 8.46, 9*, 0}

!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 0.48, 3*, 1.5, amb}{DJW removed}

assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 75 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 75 and name ha) 1.8 0 1.5
!       {m?, 3.95, 6?, 1.0} ovlps with 75ha

!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76
!MED
assign (segid="sbm1" and resid 72 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 72 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 4.01, 8ov, 0, amb}

assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {mw?, 4.39, 4?, 0, amb}

!76hb1/2-73ha assigned

!assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {w, 3.68, 4, 0}{DJW removed}

!R assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 8.63, 4, 0}

!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 3.98, 8ov?, 1.0, amb} could be inter or intra, or not at all

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 76 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 76 and name ha) 1.8 0 2.4
!       {mw?, 2.20, 5?, 1.0} viol for med asbd9

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 72 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 72 and name ha) 1.8 0 4.2

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77
!MED
assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {w, 4.39, 6*, 0, amb}

!assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 6.92, 8*, 2.4, amb}{DJW removed}

assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 4.2
!       {vw, 7.09, 1, 3.9}

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 7.11, 8*, 2.4, amb}

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 4.2
!       {vw, 7.02, 2, 3.9}

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 4.2
!       {w, 7.09, 3, 1.5}

assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 2.4
!       {mw, 3.68, 7, 0}

assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 4.2
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 4.2
!       {vw, 3.66, 3, 1.5}

assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {m, 3.66, 10/7, 1.5}

!assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 1.48, 8*, 1.0, amb}{DJW removed}

!R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 1.56, ~12, 3.0, no cfilt}

!R assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
!       {w?, 7.8, 5?, 0}

!assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {w, 4.01, 4, 0, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
!       {w, 1.24, 7ov?, 1.5, amb} looks like med to 32hd1* from model

!assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 3.98, 4ov, 1.0, amb}{DJW removed}

!R assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
!       {w?, 7.8, 5?, 0}

assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 77 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 77 and name ha) 1.8 0 2.4
!       {mw?, 2.06, 6, 0} 

!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78
!MED
assign (segid="sbm1" and resid 74 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 74 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w?, 3.66, 10ov?, 0, amb} 74ha at 3.68 ovlp own ha at 3.66?

!amb assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 4.2
!       {vw, 1.73, 10ov, 1.0, amb} 77hb at 1.73

!amb assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 4.2
!       {vw, 1.48, 2, 1.0, amb} could have inter contribution

assign ((segid="sbm1" and resid 74 and name he*) or (segid="sbm2" and resid 74 and name he*))
                                                (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign ((segid="sbm2" and resid 74 and name he*) or (segid="sbm1" and resid 74 and name he*))
                                                (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!{w, 1.62, 4, amb}
!Distance over 10 structures between: MET 74: HE3/HE2/HE1/ AND SER 78: HN/ intramolecular
!Average=5.61 Angtroms, stand. dev.=0.5718, min= 4.606, max= 6.552
!Distance over 10 structures between: MET 74: HE3/HE2/HE1/ AND SER 78: HN/ intermolecular
!Average=6.763 Angtroms, stand. dev.=0.5707, min= 5.523, max= 7.459

assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 78 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 78 and name hn) 1.8 0 2.4
!       {mw?, 4.01, 12ov, 0} 78hb ovlps, and could be some inter contribution but only w-vw

!amb assign (segid="sbm1" and resid 75 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {vw, 7.85, 12ov, 0. amb}

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w, 1.24, 4, 1.5, amb} could be some inter but w-vw

assign (segid="sbm1" and resid 76 and name hn) (segid="sbm1" and resid 78 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hn) (segid="sbm2" and resid 78 and name hn) 1.8 0 3.2
!       {w, 8.00, 3, 0}

!dont see 81hb-78ha or vice versa

!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79
!MED
assign (segid="sbm1" and resid 75 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 75 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w?, 4.01, ?, 0, amb} could have inter contirbution

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 1.21, 5, 1.5, amb} could have inter contirbution, looks about same dist either way

assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 4.31, 6*, 0}

assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 79 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 79 and name he*) 1.8 0 3.2
!       {w, 4.31, 6, 1.5}

!assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 3.06, 4*, 1.0, amb}{DJW removed}

!assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 79 and name he*) 1.8 0 3.2
!assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 79 and name he*) 1.8 0 3.2
!       {w, 7.24, 3, 4.4}{DJW removed}

assign (segid="sbm1" and resid 77 and name hn) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hn) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 8.44, 5*, 0} 

assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!       {w, 3.41, 2, 0}

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 0.80, 3, 1.5, amb} could be to V77hg1* at 0.78 and/or 52hg2* at 0.83

!assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 0.50, 4*, 1.5, amb}{DJW removed}

!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 0.56, 4*, 1.5, amb} CS at 0.56 off from 0.59 for 82hg2*

assign (segid="sbm1" and resid 82 and name hb) (segid="sbm1" and resid 79 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 82 and name hb) (segid="sbm2" and resid 79 and name ha) 1.8 0 4.2
!       {vw, 3.28, 1*, 0, amb} vw, shows only at cl=0.12, and not seen by 79ha at d2=3.95

!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
!       {vw, 0.57, 2, 3.0} 82hg2* not see 79he*

!amb assign (segid="sbm1" and resid 84? and name ha) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 84? and name ha) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 4.72, 5*, 0, amb} CS at 4.72 off from 4.75 for 84ha

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79





!Val 80
!MED
assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
!       {w, 4.31, 5*ov, 0, amb}

!assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 80 and name hg1*) 1.8 0 4.2
!assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 80 and name hg1*) 1.8 0 4.2
!       {w, 4.33, 2, 1.5}{DJW removed}

assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
!       {w?, 3.44, ov80ha?, 0, amb}

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {vw, 0.77, 3/2, 1.5} 3hd2* could contribute

assign (segid="sbm1" and resid 78 and name hn) (segid="sbm1" and resid 80 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name hn) (segid="sbm2" and resid 80 and name hn) 1.8 0 3.2
!       {w, 8.66, 4*, 0}

assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {w, 3.66, 3*, 0, amb}

!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 80 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 80 and name hn) 1.8 0 4.2
!       {vw, 0.59, 5, 1.5}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 80 and name ha) 1.8 0 1.5
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 80 and name ha) 1.8 0 1.5
!       {m?, 1.59, 5?, 1.5, amb}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
!       {w, 4, 1.56, 3.0}

!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81
!MED
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {w?, 3.41, 6ov, 0, amb} 77ha at 3.44

assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 2.4
!       {mw?, 3.66, 6ov, 0, amb} syha at 3.66

!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {w?, 3.98, 5ov, 0, amb}

!dont see 78ha-81hb or vice versa

!amb assign (segid="sbm1" and resid 79 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 79 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 3.2
!       {w?, 7.8, 10?, 0, amb}

!assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 2.4
!assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 2.4
!       {mw?, 3.93, 5ov, 0, amb}{DJW removed}

!R assign (segid="sbm1" and resid 83 and name hn) (segid="sbm1" and resid 81 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 83 and name hn) (segid="sbm2" and resid 81 and name hn) 1.8 0 4.2
!       {vw, 7.25, 2*, 0}

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82
!MED
assign (segid="sbm1" and resid 78 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w?, 3.66, 9*, amb}

!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 3.96, 9*ov, amb}

assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w, 3.93, 9*ov, amb}

!amb/art? assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
!       {vw, 1.85, 1*}

!art? assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
!       {vw, 2.34, 2}

assign (segid="sbm1" and resid 80 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 3.2
!       {w?, 7.80, ?, amb}

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {w?, 3.39, 4*, amb}

!assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 2.05, 6*, amb}{DJW removed}

!assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 1.61, 5*, amb}

!R assign (segid="sbm1" and resid 84 and name hn) (segid="sbm1" and resid 82 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 84 and name hn) (segid="sbm2" and resid 82 and name hn) 1.8 0 4.2
!       {vw, 7.52, 4*}

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83
!MED
assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 3.2
!       {w?, 3.93, 9*}

!assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {vw, 1.92, 9*, amb}{DJW removed}

!assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
!assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {w, 1.92, 3}{DJW removed}

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 2.4
!       {mw?, 3.39, 6ov}

!R assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.5
!       {m, 3.34, 9ov?}

assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 4.2
!       {w, 1.07, 3}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {vw?, 0.94, 6} 53hg1* at 0.96 also ?

assign (segid="sbm1" and resid 81 and name hn) (segid="sbm1" and resid 83 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name hn) (segid="sbm2" and resid 83 and name hn) 1.8 0 3.2
!       {w, 8.17, 5*}

assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {w, 3.68, 1, amb}

!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84 - MED
!amb/art? assign (segid="sbm1" and resid 45/46 and name hb*/g*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 45/46 and name hb*/g*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 2.24, 5*}

!amb assign (segid="sbm1" and resid 44/81 and name hn) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 44/81 and name hn) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 8.14, 3*, amb}

assign (segid="sbm1" and resid 81 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 3.68, 5*, amb}

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 3.39, 5*, amb}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 0.94, 7*} 53hg1 at 0.96

assign (segid="sbm1" and resid 82 and name hn) (segid="sbm1" and resid 84 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hn) (segid="sbm2" and resid 84 and name hn) 1.8 0 3.2
!       {w, 7.87, 6*}

!NOTES 3D NOESY: noesy100- 325 151 37





!His 85?  
!MED
!assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 85 and name hn) 1.8 0 4.2 
!assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 85 and name hn) 1.8 0 4.2 
!       alpha-N-2 (hn69) 4.42ppm, (3), ~265, dispersive in 100 and 200 ms

!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?
!MED
!assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 86 and name hn)
!assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 86 and name hn)
!       ??alpha-N-2 (hn110) 4.7ppm, (), dispersive peak in 200ms nothing in 100ms 

!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!MED
!assign (segid="sbm1" and resid 85 and name ha) (segid="sbm1" and resid 87 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 85 and name ha) (segid="sbm2" and resid 87 and name hn) 1.8 0 4.2
!       alpha-N-2 (hn119) 3.68ppm, vw(6), ~292

!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88

!MED

!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89
!MED
!assign (segid="sbm1" and resid 87 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 87 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 2.43, 7*, amb}{DJW removed}

assign (segid="sbm1" and resid 87 and name hd*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 87 and name hd*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 6.13, 5*}

!amb assign (segid="sbm1" and resid 91 and name hg*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 91 and name hg*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w?, 2.16, 12ov?}

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 
!MED
!amb assign (segid="sbm1" and resid 88 and name hn) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 88 and name hn) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {vw, 7.44, 3*, 0, amb}  88hn not see 90hn

assign (segid="sbm1" and resid 88 and name hd*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 88 and name hd*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {vw, 7.33, 2*, amb}

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114





!Glu 91
!MED
!amb assign (segid="sbm1" and resid 89 and name hn) (segid="sbm1" and resid 91 and name hn)  1.8 0 4.2
!amb assign (segid="sbm2" and resid 89 and name hn) (segid="sbm2" and resid 91 and name hn)  1.8 0 4.2
!       {vw, 7.60, 2*, amb}

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn) 
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************







!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!LONG

!NOTES 3D NOESY: noesy100-92 51 28
!       NOE, hn[], D2(pt), ovlp
!       NN,98, could ovlp nn+2
!       N+2 (hn70/hn71), 98, could ovlp nn
!       N+3 (hn55), 129
!       N+4 (hn26), 112

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2

!LONG

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!LONG






!Glu 4a
!LONG





!Lys 5a





!Ala 6a





!Met 7
!LONG

assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
!       {w, 6.95, 4, 3.9, no cfilt}



!Val 8a
!LONG






!Ala 9





!Leu 10a

!LONG
!amb/art? assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 6.95, 4*} 70he* 6.95 but seems far based on model, 73hd* at 6.90

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 4.2
!       {d'', w, 5, 7.09, 5.3}  amb b/c peak maxes at L3hd<, could be to F14hd* same CS

!SD? assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 7.11, 9*, 0, amb}, could be 14he*, 70hz

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 10 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 10 and name hd*) 1.8 0 4.2
!       {d'', w, 7, 7.09, 2.9} amb b/c peak maxes at L3hd<

!R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 1.5
!       {d'', m, 1.56, >12, 4.4, wk cfilt} could be intermolecular contribution

!amb assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d'', w, 3, 1.49, 3.9}  vios w/ sani

!amb/RS assign (segid="sbm1" and resid 74 and name hb*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!amb/RS assign (segid="sbm2" and resid 74 and name hb*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!       {d'', w, 3, 1.92, 3.9}

assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 2.4
!       {d>, m, 0.71, 9, 4.4}   amb b/c peak maxes at L3hd<
!for test14 strucs, intramolecular was 6.6A and intermolecular was 9.2A when restraint was set for either

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
! {d>, w, 0.43??, 6} amb b/c peak maxes at L3hd< and 10hd to 77 could be intra or intermolecular
 !Distance over 10 structures between:
 !  VAL 77: HG23/HG22/HG21/ AND LEU 10: HD23/HD22/HD21/HD13/HD12/HD11/ intra
 !Average=7.624 Angtroms, stand. dev.=0.3483, min= 6.94, max= 8.033
 !Distance over 10 structures between:
 !  VAL 77: HG23/HG22/HG21/ AND LEU 10: HD23/HD22/HD21/HD13/HD12/HD11/ inter
 !Average=11.62 Angtroms, stand. dev.=0.6026, min= 10.68, max= 12.63
 !Distance over 10 structures between:
 !  VAL 77: HG23/HG22/HG21/  AND  LEU 3: HD23/HD22/HD21/HD13/HD12/HD11/ inter (assigned already)
 !Average=6.681 Angtroms, stand. dev.=0.7836, min= 5.27, max= 8.108


!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a
!LONG

!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12
!LONG
!amb assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 6.95, 9*, 2.4}

!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13
!LONG
!amb assign (segid="sbm1" and resid 35 and name ha) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 35 and name ha) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
!       {vw, 3.62, 2}   amb 971118

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 13 and name hg*) 1.8 0 1.5
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 13 and name hg*) 1.8 0 1.5
!       {m, 0.57, 9}

!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 0.36, 5}

!SD? assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!       {vw, 7.11, 6*, amb}

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
!       {w, 7.02, 5}

!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b
!LONG
!amb/art assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 5.34-7, 2-4*, 0, amb}

!amb assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 14 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 14 and name hd*) 1.8 0 4.2
!       {vw, 5.40, 2, 2.4, amb, 2D}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
!       {w, 0.64, 5, 5.3, 4D}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 0.39, 7*, amb}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
!       {w, 0.41, 6}, 35hd2* sees wk (4lvls) to 14ha

!R/amb assign (segid="sbm1" and resid ? and name hd*) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
!R/amb assign (segid="sbm2" and resid ? and name hd*) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
!       {w, 0.59, 3, 1}, could be to 27hd** or to 35hd1*, both are already assigned

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 4.2
!       {vw, 2.61, 2, 3.4, amb, 2D}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
!       {w, 6.33, 6, 4.8, 2D}

!amb assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 6.92, 9*, 2.4, amb}        amb 971205

!amb assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 14 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 14 and name hn) 1.8 0 3.2
!       {w, 7.11, 5, 0, amb} could be to F73he* and F14he*

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15
!LONG
!amb assign (segid="sbm1" and resid 70 and name he*) (segid="sbm1" and resid 15 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70 and name he*) (segid="sbm2" and resid 15 and name hn) 1.8 0 4.2
!       {vw, 6.92, 3*, 2.4, amb}, could be F73 hd* 6.90, 70 seems better from model

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16
!LONG

!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17
!LONG
assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {w, 0.64, 6, 2.9, amb} could be 35hd1, amb 980105-acd
!       27hd*-17hn: Ave=7.26 Angtroms, stand. dev.=0.8448, min= 6.301, max= 9.17        980112
!       35hd*-17hn: Ave=6.497 Angtroms, stand. dev.=0.405, min= 5.439, max= 7.11        980112

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 2.4
!       {mw?, 0.59, 7/~9, 4.4} peak med in 4D to 17hb*, mw for vios - 980105 acd

!amb/art? assign (segid="sbm1" and resid 35 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 35 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!       {vw, 1.65, 3*, 1.0, amb} 

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 17 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 17 and name hn) 1.8 0 3.2
!       {w, 0.42, 4, 2.9, amb}

assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 3.2
!       {w, 0.41, 3, 3.9}

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18

!LONG
assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 18 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 18 and name hn) 1.8 0 3.2
!       {w, 0.61-4, 6*}

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19
!LONG
!amb assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 19 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 19 and name hn) 1.8 0 3.2
!       {w, 0.61, 5*, 3.4, ncn?}, L35hd1* vw peak at 23.80 in 4D, L27hd** @ 0.64 not see pk @ 8.02
!       27hd* makes most sense from model

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20
!LONG
!amb assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 20 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 20 and name hn) 1.8 0 4.2
!       {vw, 2.33, 2, 1.0, amb}, E31hg* sees 7.16; 4D 13C CS suggests E46hg*,E49hg1, or E58hg2

!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21
!LONG
!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22
!LONG
!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23
!LONG
!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24
!LONG
!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25
!LONG
!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 7.11, 7*, 0} F14&F73he*@7.11, Q16e21@7.11, F70hz@7.12, F88h?@7.13
 
!amb assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 4.01, 2*, 0, amb}

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26 - LONG
assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 7.30, 2, 0, amb}  F14hz and 17hd* at 7.30, F76h? at 7.27/7.32, or F88h? at 7.34

assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 7.11, 7*, 2.4, amb} F14he* & F73he* @7.11/130.5, F73hz 7.09, F70hz@7.12 ??

!assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {vw, 4.01, 9*, amb}

assign (segid="sbm1" and resid 18 and name hb*) (segid="sbm1" and resid 26 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 18 and name hb*) (segid="sbm2" and resid 26 and name hn) 1.8 0 4.2
!       {w, 3.50, 3, amb}

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 26 and name ha) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 26 and name ha) 1.8 0 1.2
!       {mw?, 5.34, ?ovlps own ha - amb!, 0} 4D sees 69ha at 1 level when 26hb* at 3 levels

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27
!LONG
!amb/art assign (segid="sbm1" and resid 13 and name hb) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 13 and name hb) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 2.34, 2, 2.9}

!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 3.48, 1, 2.9}

assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {w, 7.30, 4, 0, amb}, could be 17hd* both at 7.30 but 17 looks far, F76h? at 7.27/7.32

assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 7.30/133.7, 5}

assign (segid="sbm1" and resid 18 and name ha) (segid="sbm1" and resid 27 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 18 and name ha) (segid="sbm2" and resid 27 and name hd*) 1.8 0 3.2
!       {w, 4.00, 8, 2.9}, could also be to S30hb*!!

!art? assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 1.86, 4, 1.0, amb}

!art? assign (segid="sbm1" and resid 20 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 20 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 1.78, 3, 3.9}

!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 1.5
!       {m, 0.36, 10, 5.8}

!SD? assign (segid="sbm1" and resid 60 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 1.63, 3, 3.9}

assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 5.07, 6*, 0}

assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.7
!       {m, 9.39, 8, 0}

assign (segid="sbm1" and resid 68 and name hn) (segid="sbm1" and resid 27 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 68 and name hn) (segid="sbm2" and resid 27 and name ha) 1.8 0 3.2
!       {w, 9.38, 4, 0}

assign (segid="sbm1" and resid 68 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 68 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 3.2
!       {vw, 5.21, ~8*, 0}

!amb assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 2.81, 2, 1.0, amb}

assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 2.81, 2, 3.9}

assign (segid="sbm1" and resid 69 and name ha) (segid="sbm1" and resid 27 and name hn) 1.8 0 1.2
assign (segid="sbm2" and resid 69 and name ha) (segid="sbm2" and resid 27 and name hn) 1.8 0 1.2
!       {w?, 5.37, ~17 ovlp?, 0, amb}  
!       D69ha@5.34/51.6, K26ha@5.37/54.3, 26ha sees w @8.62, 69ha sees vw @8.77 

!amb/art? assign (segid="sbm1" and resid 73 and name hb*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 73 and name hb*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 3.19, 1, 3.9}

!assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 6.88, 3, 5.3{DJW removed 62698}

!amb assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 27 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 27 and name hn) 1.8 0 4.2
!       {vw, 7.11, 8*, 2.4, amb}, F14&F73he* @7.11/130.5, F70hz@7.12, F73hz@7.07

!assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 7.09, 2, 5.3}, could be F14hd* also {DJW removed}

!art? assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 1.78, 2, 2.9}

!art? assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 27 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 27 and name hd*) 1.8 0 4.2
!       {vw, 1.00, 1, 4.9}

!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28
!LONG
assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 28 and name ha) 1.8 0 1.4
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 28 and name ha) 1.8 0 1.4
!       {m?, 5.07, 8, 0}

!amb assign (segid="sbm1" and resid 67 and name hg*) (segid="sbm1" and resid 28 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 67 and name hg*) (segid="sbm2" and resid 28 and name hn) 1.8 0 3.2
!       {w, 2.35, 4ov?, 1.0, cn} dont like it based on model

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29
!LONG
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 0.07, 2, 2.9, ncn}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 29 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 29 and name ha) 1.8 0 4.2
!       {w, 0.07, 5, 2.9}

!amb assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.11, 9*, 0}

!amb assign (segid="sbm1" and resid 66 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 66 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.11, 9*, 0, recip}

assign (segid="sbm1" and resid 67 and name hn) (segid="sbm1" and resid 29 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 67 and name hn) (segid="sbm2" and resid 29 and name hn) 1.8 0 4.2
!       {vw, 8.47, 4*, 0, amb}

assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 29 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 29 and name hn) 1.8 0 3.2
!       {w, 5.07, 3, 0, ncn}

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30
!LONG
assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 0.07, 8*}

!sani assign (segid="sbm1" and resid 64 and name ha*) (segid="sbm1" and resid 30 and name hn) 1.8 0 3.2
!sani assign (segid="sbm2" and resid 64 and name ha*) (segid="sbm2" and resid 30 and name hn) 1.8 0 3.2
!       {w, 3.92, 1disp/8, 1.0, ncn}    not clear in 3D, vio w/ sani

!art? assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 7.93, 6*, 0}

!amb assign (segid="sbm1" and resid 65 and name hn) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 65 and name hn) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 8.09, 9*, 0}, 33hn@8.05 sees vw at 9.40, 65hn@8.09 sees vw @9.37, 66hn@8.09 not see 9.35
!       vios when sani rest added

!art? assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 30 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 30 and name hn) 1.8 0 4.2
!       {vw, 5.07, 6*, 0, amb}

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31
!LONG
!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32
!LONG
!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
!       {d'', m, 0.64, 3 in LP, 5.8} looks too far and off in C13 CS, 40hd1* close to 32hd2* in 1h/13c CS

assign (segid="sbm1" and resid 60 and name hg) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hg) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', vw, 1.71, 3, 2.9}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {vw, 0.39, 2, 2.9, n} 

!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 0.36, 3, 5.8}

!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hn) 1.8 0 4.2
!       {vw, 0.07, 9*, 2.9, n}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 1.5
!       {d'', s, 0.08, 10, 5.8}

!SD? assign (segid="sbm1" and resid 67 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 67 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', vw, 5.04, 1*, 2.9}

!amb assign (segid="sbm1" and resid 68 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 68 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d', vw, 2.84, 1, 4.9} pk very low in noise

assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', mw, 4.4, 7, 2.9}

!R assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 4.4, 6, 2.9}

assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {m/w, 6.88, 8, 5.3}

!SD? assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!SD? assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 6.88, 2, 5.4}

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', w, 3.05, 3, 3.9}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 2.77, 3, 3.9}

assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 7.31, 5, 5.4} not sure if hd*/he*/hz of 76, hd* looks closest on model

!amb assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', vw, 3.41, 2, 2.9} could be probably 77ha to 40hd1*

!art/SD? assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art/SD? assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 0.77, 3, 4.4} 

!art? assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 0.77, 7, 4.4} peak does not look real and looks too far on model

!R assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 0.43, 4, 4.4}

!amb assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 0.43, 6, 4.4} could be 77hg2* to 40hd1* and looks far on model

!art? assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!       {d'', w, 1.07/23.3, 3, 4.4} not sure looks real, could be based on model

!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33
!LONG
!amb assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 0.64, 4, 3.4, n, amb} could be 35hd so !amb 980106-acd

!SD? assign (segid="sbm1" and resid 60 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 60 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 7.82, 2, 0, amb}

!amb assign (segid="sbm1" and resid 60 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 60 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 3.85, 3ov, 0, amb}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 2.4
!       {mw?, 0.39, 8/5, 2.9, ncn}

!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 33 and name hn) 1.8 0 3.2
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 33 and name hn) 1.8 0 3.2
!       {w, 0.07, 3, 2.9, n}

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 33 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 33 and name ha) 1.8 0 3.2
!       {w, 0.41, 6, 2.9}

!amb assign (segid="sbm1" and resid 63 and name ha) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 63 and name ha) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 4.94, 4*, 0, amb}, peak looks antiphase & thus could be 5.02-7 or 63ha, and 67ha

!amb assign (segid="sbm1" and resid 64 and name hn) (segid="sbm1" and resid 33 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 64 and name hn) (segid="sbm2" and resid 33 and name hn) 1.8 0 4.2
!       {vw, 7.93, 4ov, 0}, Q71hn, and 50he21 also possible, peak looks real

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34
!LONG
!art? assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 6.70, 5*, amb}     !art? - shoulder of autocorrelation and vwk

assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 34 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 34 and name hn) 1.8 0 4.2
!       {vw, 0.39, 2, n}


!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35
!LONG
!R assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
!       {d', m, 1.14, 10, 4.4}

!R assign (segid="sbm1" and resid 13 and name hg1*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 13 and name hg1*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
!       {d'', m, 1.14, 10, 4.4}

!SD/art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD/art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', vw, 3.48, 1, 2.9}

!R assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d''. w, 3.48, 4, 2.9}

assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw, 7.30, 2, 2.4} 

assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 2.4
!       {d', mw, 7.31, 7, 5.3}

!RS assign (segid="sbm1" and resid 17 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 17 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d'', w, 7.31, 7, 5.3}

assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 35 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 35 and name hn) 1.8 0 4.2
!       {vw?, 6.68, 3, 2.4}     sani vios as wk

assign (segid="sbm1" and resid 17 and name he*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 17 and name he*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', vw, 6.74, 3*, 5.4}

!art? assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', w?, 0.64, ?, 5.8} should be close enough but doesnt show up with LP

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d'', mw, 0.65, 8, 5.8} mw 980105 acd, peaks not totally convincing

!SD? assign (segid="sbm1" and resid 73 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 73 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d'', vw, 7.02, 2, 5.3}

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d', mw, 7.11, 7, 5.4}

!RS assign (segid="sbm1" and resid 73 and name he*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 73 and name he*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 3.2
!       {d'', w, 6.92, 7, 5.4}

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d', w, 7.07, 5, 2.9}

!R assign (segid="sbm1" and resid 73 and name hz) (segid="sbm1" and resid 35 and name hd*) 1.8 0 4.2
!R assign (segid="sbm2" and resid 73 and name hz) (segid="sbm2" and resid 35 and name hd*) 1.8 0 4.2
!       {d'', vw, 7.02, 2, 2.9}

!amb/ridge assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.1
!amb/ridge assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.1
!       {d', s, 0.48, ?, 4.4}

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36
!LONG
!art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 4.2
!       {vw, 1.07, 3, 2.5}

assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.5
!{m, 0.78, 10, 3.0}     52hg1 too far based on distance.inp in test14d strucs

!amb assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!       {w?, 0.78, 15/ridge?, 3.0} peak wk in LP matrix

!R assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 1.5
!       {m, 0.36, 9, 4.4}

!RS assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 0.07, 3, 4.4}

!art? assign (segid="sbm1" and resid 73 and name ha) (segid="sbm1" and resid 36 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 73 and name ha) (segid="sbm2" and resid 36 and name hn) 1.8 0 4.2
!       {vw, 4.39, 7*, 0, amb/art?}

!RS assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 4.2
!       {vw, 3.05, 3, 2.5}

assign (segid="sbm1" and resid 76 and name hb*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hb*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 2.81, 5, 2.5}

assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 3.48, 3.41/67.2, 4ovlp}

!R assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 1.07/23.3, 9, 3.0}

assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 1.5
!       {m, 0.85, 9, 3.0}

!art? assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 3.2
!       {w, 0.85, 3, 3.0} not sure its real

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37
!LONG
!assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 0.39, 7*, 2.9, amb}{DJW removed}

!SD? assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 3.48/67.2, 5*/2, 0, ncn} 80ha 3.39/67.2, 77ha 3.44/67.2, 8ha 3.52/67.2, 3d sees 3.49

!amb assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, ~1.1, 3, 1.5, amb}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 0.90, 2, 1.5, amb} may ovlp L40hd1* at 0.90, makes sense from model

!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38
!LONG

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39
!LONG

!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40 - LONG
assign (segid="sbm1" and resid 77 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!{d', w, 3.19, 8ovlp, 2.9} could be to 80ha also, but 77ha based on dist.inp for test14d strucs

assign (segid="sbm1" and resid 77 and name hb) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hb) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d', w, 1.63, 3, 2.9}

assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d', m, 0.71, 9, 4.4}

!amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d'', m, 0.71, 11, 4.4}

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d', w, 0.48, 6, 4.4}

!amb assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d'', w, 0.50, 3, 4.4}

!R assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d', w, 1.07, 6, 4.4}

assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 1.5
!       {d', m?, 0.85, 9, 4.4}

!R assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d'', w, 0.85, 5, 4.4}

assign (segid="sbm1" and resid 80 and name hb) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hb) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!       {d', w, 1.99, 3, 2.9}

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d
!LONG
!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 0.94, 5*, 1.5, amb} could be  53hg1* at 0.96 ?


!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d

!LONG

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d
!LONG
!art? assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 4.2
!       {vw, 1.99, 2, 3.9}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 0.85, 4, 3.9} looks too far

!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d
!LONG
assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 44 and name hd*)  1.8 0 2.4
assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 44 and name hd*)  1.8 0 2.4
! {mw, 0.92, 8} both 53hg1* or V80hg2* for test14d strucs:
!       53-44: Average=5.878 Angtroms, stand. dev.=0.9916, min= 4.34, max= 7.379
!       80-44: Average=5.352 Angtroms, stand. dev.=1.498, min= 3.227, max= 8.7

assign (segid="sbm1" and resid 57 and name he*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 57 and name he*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
!       {w, 1.92, 5, 4.9}

assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 44 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 44 and name hd*) 1.8 0 3.2
!       {w, 0.92, 8, 4.4} both 53hg1* or V80hg2* for test14d strucs:
!       53-44: Average=5.878 Angtroms, stand. dev.=0.9916, min= 4.34, max= 7.379
!       80-44: Average=5.352 Angtroms, stand. dev.=1.498, min= 3.227, max= 8.7


!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45
!LONG
!art? assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 0.94, 6*, 1.5} 4D 0.90/22.3 = 80hg2*, 53hg2 0.90, 53hg2 0.96 40hd1* 0.93, 3hg1* ~0.91

!amb/art? assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 3.39, 2, 0, amb}, 43hb* at 3.41/3.44, 53hb 3.36

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 

!LONG

!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47
!LONG
assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 3.2
!       {w?, 2.06, 7} w b/c 52hb may contribute

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 47 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 47 and name hd*) 1.8 0 3.2
!       {w, 2.06, 3}

assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 2.4
!       {mw?, 0.85, 8}, ran as 53hg1 or 80hg1 for test14b - 53hg1 closer by 2 A

assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.1
assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.1
!       {s, 0.85, 14}

!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 1.5
!       {m, 0.85, 9/3LP}

assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 2.4
assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 2.4
!       {mw, 0.85, 9ovlp/5LP}

!art? assign (segid="sbm1" and resid 57 and name hb*) (segid="sbm1" and resid 47 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 57 and name hb*) (segid="sbm2" and resid 47 and name hd*) 1.8 0 4.2
!       {vw, 1.85, 1}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 1.5
!       {m, 1.56, 8}

!amb/art? assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 4.68, 2}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 

!nitrogen data too weak

!INTRA

!SEQ

!MED

!LONG

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49
!LONG
!amb assign (segid="sbm1" and resid 83 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 83 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {vw, 4.48, 3?, 0, cn, in 3D ?} not in 3D?

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 1.58, 9ov/6, 1.5}   w-971120

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50

!LONG

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51

!LONG

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52
!LONG
!amb/SD? assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 52 and name hn) 1.8 0 4.2
!amb/SD? assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 52 and name hn) 1.8 0 4.2
!       {vw, 3.93, 7*, 0, amb} could be 47ha but 79 looks closer

!amb assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 4.2
!       {g1, vw, 3.90, 2, 2.9}  amb 980105-acd

!amb assign (segid="sbm1" and resid 79 and name he*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 79 and name he*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 3.2
!       {g1, w, 1.85, 5, 4.4}, max at other plane and off in 13c CS

assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 4.2
!       {g1, w, 3.38, 5?}

!amb assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 52 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 52 and name hn) 1.8 0 3.2
!       {w, 1.65, 6ov, amb}     amb 980112 b/c off slightly in CS, 83hb at 1.62

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 52 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 52 and name hg2*) 1.8 0 4.2
!       {g1, w, 1.56, 8?shoulder, 4.4}

!art? assign (segid="sbm1" and resid 84 and name hb*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 84 and name hb*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 4.2
!       {g1, vw, 2.70, 3, 3.9}

!AMB

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53
!LONG
!amb assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 4.2
!       {vw, 3.97, 3 oivlp?, 1.5, amb} looks too far on model
!for test21: Average=9.127 Angtroms, stand. dev.=0.5104, min= 8.286, max= 9.724

!amb assign (segid="sbm1" and resid 44 and name hg) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 44 and name hg) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
!       {w, 1.56, 5, 1.5}       not sure about 44hg assignment - 980119

!R assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 53 and name hg1*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 53 and name hg1*) 1.8 0 1.5
!       {m, 0.71, 11, 4.4}

!R assign (segid="sbm1" and resid 47 and name hg2*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 47 and name hg2*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
!       {w, 0.71, 6, 3.0}

assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 1.78, 2, 2.5}

!SD? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 1.00, *, 2.5}

assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 3.2
!       {w, 0.92, 5, 3.0}

!art? assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 4.2
!       {vw, 0.50, 2, 3.0}

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 53 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 53 and name hn) 1.8 0 4.2
!       {w, 1.65, 3/1, 1.5, cn} 

assign (segid="sbm1" and resid 83 and name hb*) (segid="sbm1" and resid 53 and name hg2*) 1.8 0 1.1
assign (segid="sbm2" and resid 83 and name hb*) (segid="sbm2" and resid 53 and name hg2*) 1.8 0 1.1
!       {s, 1.63, 15, 3.0}

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54
!LONG

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55

!LONG

!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56
!LONG
!amb assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 4.2
!       {vw, 0.59, 3, 3.0}      amb - not see 56hg2 to 36hd

!art? assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
!art? assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
!       {m, 1.21, 7, 2.5}

assign (segid="sbm1" and resid 76 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 4.2
!       {vw, 4.33, 5, 1.5}      vw for sani

assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 2.5
assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 2.5
!       {m, 7.31, 8, 4.4, 76hd,e,z???} add 1A for ambigu 76he closest for test14c structures 980108

assign (segid="sbm1" and resid 79 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 3.90, 6} viol with wk for asbd9

assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 2.20, 4}

!R assign (segid="sbm1" and resid 79 and name hb*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 79 and name hb*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 1.84, 6}

!amb/sani assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!amb/sani assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 2.48, 7, 2.5}

!56hg*-79he* assigened

!amb assign (segid="sbm1" and resid 80 and name ha) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 80 and name ha) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 1.5
!       {m, 3.34, 11, 1.5} 80ha or 53ha - both make sense from model?

assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 56 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 56 and name hn) 1.8 0 4.2
!       {vw, 1.07, 2, 1.5, amb}

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57
!LONG
assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 3.49, 6, 1.5}

assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 1.21, 4, 2.5}

!RS assign (segid="sbm1" and resid 33 and name hg*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 33 and name hg*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 1.21, 5, 2.5}

assign (segid="sbm1" and resid 36 and name hb) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hb) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 1.71, 7, 1.5}

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 57 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 57 and name he*) 1.8 0 2.4
!       {mw, 0.50, 9, 3.0}      57he to 36hd onlt 7 lvls

assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 57 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 57 and name he*) 1.8 0 1.5
!       {m, 0.78, >15 ridge, 3.0}

assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 4.19, 3, 1.5}

!R assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w?, 0.71, 9, 4.4} 44 sees as weak

assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw, 1.07, 7*, 1.5, amb} 

assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 57 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 57 and name he*) 1.8 0 3.2
!       {w, 1.07, 7, 3.0}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 57 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 57 and name hn) 1.8 0 4.2
!       {vw?, 0.94, 6, 1.5, amb} 53hg1* at 0.96

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58

!LONG
!amb assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {vw, 1.07, 8*, 1.5, amb}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {vw, 0.96, 7*, 1.5, amb} could be 53hg1* at 0.96

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59
!LONG
!amb assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 4.2
!       {vw, 2.27, 3, 2.5}

!amb assign (segid="sbm1" and resid 76 and name hz) (segid="sbm1" and resid 59 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 76 and name hz) (segid="sbm2" and resid 59 and name hn) 1.8 0 4.2
!       {vw, 7.30, 8*, 0, amb}

assign (segid="sbm1" and resid 76 and name hz) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 76 and name hz) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 7.24-31, 6, 1.5}
!       2-3 aromatics in 4D, not sure which 1H of 76 so used hz b/c looks closest on model - 3/28/96

!amb assign (segid="sbm1" and resid 76 and name hd*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 76 and name hd*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 7.24-31, 6, 3.9}

!amb assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 59 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 59 and name hg2*) 1.8 0 3.2
!       {w, 7.24-31, 6, 3.9}

!NOTES 3D NOESY: noesy100- 281 132 37
!       NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
!       NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]






!Leu 60
!LONG
!DL assign (segid="sbm1" and resid 28 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!DL assign (segid="sbm2" and resid 28 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 1.49, 3, 3.9}

!R assign (segid="sbm1" and resid 29 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 29 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d'', w, 3.76, 5, 2.9}

!amb/art? assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 2.27, 2, 3.9}

!amb/art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 1.49, 1, 3.9}

!amb/art? assign (segid="sbm1" and resid 29 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 29 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d'', vw, 1.07, 1, 3.9}

!amb assign (segid="sbm1" and resid 32 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 32 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 4.2
!       {d', vw, 1.42, 2, 3.9}

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
!       {d', m, 0.85, 9, 5.8}

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d', w, 0.85, 3, 5.8}

!R assign (segid="sbm1" and resid 33 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 33 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
!       {d', m, 3.48, 8, 2.9}

assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d', w, 1.63, 3, 3.9}

!RS assign (segid="sbm1" and resid 33 and name hb*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 33 and name hb*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 3.2
!       {d', w, 1.63, 3, 3.9}

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 60 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 60 and name hd*) 1.8 0 1.5
!       {d', m, 0.59, 8, 4.4}

!amb assign (segid="sbm1" and resid 37 and name ha) (segid="sbm1" and resid 60 and name hd*) 1.8 0 7.1
!amb assign (segid="sbm2" and resid 37 and name ha) (segid="sbm2" and resid 60 and name hd*) 1.8 0 7.1
!       {d'', vw, 4.26, 2, 2.9} off in CS for 37ha

assign (segid="sbm1" and resid 76 and name hz) (segid="sbm1" and resid 60 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 76 and name hz) (segid="sbm2" and resid 60 and name hn) 1.8 0 4.2
!       {vw, 7.30, 8*, 0, amb} not sure which 1H of 76, used hz b/c looks closest on model - 3/28/96

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61
!LONG
!amb assign (segid="sbm1" and resid 33 and name he*) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 33 and name he*) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 3.05, 5*, 0, amb}, 33he* unassigned for sure (2.9 possible), and Lys he usually about 3.0

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62
!LONG

!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63
!LONG

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]

 
assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 63 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 63 and name ha) 1.8 0 3.2



!Gly 64
!LONG
!assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 2.30, 7*, 1.0, amb} 58hg2 2.27 but looks too far {DJW removed}

!amb assign (segid="sbm1" and resid 30 and name hn) (segid="sbm1" and resid 64 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 30 and name hn) (segid="sbm2" and resid 64 and name hn) 1.8 0 4.2
!       {vw, 9.36, 3*, 0}
!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn





!Asp 65
!LONG

!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66

!LONG
!R assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
!R assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw?, 9.10, 3*}

assign (segid="sbm1" and resid 29 and name hb*) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hb*) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {w, 2.30, 2, amb{DJW removed}

assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 66 and name ha) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 66 and name ha) 1.8 0 4.2

!assign (segid="sbm1" and resid 29 and name hg*) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 29 and name hg*) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw, 1.78, 2, amb}{DJW removed}

assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw, 1.54, 2, amb} not sure on CS assignment for 29hd1

!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4





!Glu 67
!LONG
assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 4.91, 8*ov, 0, amb}, could be 65ha at 4.88

assign (segid="sbm1" and resid 28 and name hg*) (segid="sbm1" and resid 67 and name ha) 1.8 0 1.7
assign (segid="sbm2" and resid 28 and name hg*) (segid="sbm2" and resid 67 and name ha) 1.8 0 1.7

!amb assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 2.38, 8ov 67hg, 1.0}

assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 9.10, ~5*, 0, amb}

!amb assign (segid="sbm1" and resid 28/29 and name hd?) (segid="sbm1" and resid 67 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 28/29 and name hd?) (segid="sbm2" and resid 67 and name hn) 1.8 0 4.2
!       {vw, 1.51, 1, 0, amb}

!amb assign (segid="sbm1" and resid 29 and name he*) (segid="sbm1" and resid 67 and name hn) 1.8 0 5.2 
!amb assign (segid="sbm2" and resid 29 and name he*) (segid="sbm2" and resid 67 and name hn) 1.8 0 5.2 
!       {vw, 2.81, 2, 1.0, amb}, 29he* or 65hb1, 65hb1 looks too far

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1





!Cys 68
!LONG
assign (segid="sbm1" and resid 26 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 5.37, 2/*, 0, ncn}

assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 1.73, 8ov, 1.0, amb} looks far for 26hb*, but too strong for 28hb2 alone or 28hd*

assign (segid="sbm1" and resid 27 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 1.7
assign (segid="sbm2" and resid 27 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 1.7
!       {m, 8.71, 9, 0}

assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 1.51, 6, 1.0, n} 26hd*, 26hg1, 27hb1, and 32hg all @ 1.51, 27hb1 looks closest

!RS assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 1.26, ~8*, 1.0, amb}

assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 0.64, ~9*, 3.4, amb}

assign (segid="sbm1" and resid 28 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 28 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 9.26, 3, 0, amb}

assign (segid="sbm1" and resid 28 and name ha) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 28 and name ha) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 4.91, 4, 0, ncn}

assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 2.35, 5ov?, 1.0, amb} 67hg1 at 2.38?

!RS assign (segid="sbm1" and resid 28 and name hb*) (segid="sbm1" and resid 68 and name hn) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 28 and name hb*) (segid="sbm2" and resid 68 and name hn) 1.8 0 3.2
!       {w, 1.73, 8ov?, 1.0, amb} could also be 28hd* and 26hb* but they look too far

assign (segid="sbm1" and resid 29 and name hn) (segid="sbm1" and resid 68 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 29 and name hn) (segid="sbm2" and resid 68 and name hn) 1.8 0 4.2
!       {vw, 9.11, 1, 0, amb}

!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4





!Asp 69
!LONG
assign (segid="sbm1" and resid 26 and name hb*) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 26 and name hb*) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 1.73, 4*, 1.0, amb}

!amb assign (segid="sbm1" and resid 27/26 and name hb2/g2) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 27/26 and name hb2/g2) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 1.26, 4*, 0, amb}

!NOTES 3D NOESY: noesy100- 233 111 27





!Phe 70 - LONG
assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {w, 7.11, 2} lots possibilities at 7.11

assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 70 and name ha) 1.8 0 2.4
assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 70 and name ha) 1.8 0 2.4

assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!       {w, 7.30, 8*, amb}could be 71he21 at 7.32 but dont see he22 at 6.70
!       amb/anis 980106-acd b/c of large vio for 70 N-HN anis
!NOTES 3D NOESY: noesy100- 181 89 32

assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 70 and name ha) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 70 and name ha) 1.8 0 3.2



!Gln 71
!LONG

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2





!Glu 72
!close to Q16 in 1H and 15N
!LONG


!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73 - LONG
!SD? assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!SD? assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 6.24, 4*, 2.4, amb}

!amb assign (segid="sbm1" and resid 14 and name he*) (segid="sbm1" and resid 73 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 14 and name he*) (segid="sbm2" and resid 73 and name hn) 1.8 0 3.2
!       {w, 7.11, 2, 2.4, amb} 73he* also at 7.11, but it could not be wk to 73hn b/c too far away

!amb assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 7.30-3, 6*, 0} 76ring 7.27 and 7.30 but far away, 88ring 7.34 could be close?

!assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 0.64, 5*, 3.4, amb

!assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 1.51, ~15*, amb} 26hg1, 26hd*, and 32hg also at 1.51

!RS assign (segid="sbm1" and resid 27 and name hb*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!RS assign (segid="sbm2" and resid 27 and name hb*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 1.24, 2ov, 1.5, amb} 75hb* looks too far, think its 32hd1* at 1.21 and 27hb2 at 1.26

!amb assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 73 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 73 and name hn) 1.8 0 4.2
!       {vw, 1.24, 2ov, 2.9, amb} could be 75hb* at 1.24

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 73 and name ha) 1.8 0 3.2
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 73 and name ha) 1.8 0 3.2
!       {w, 1.21, 4, 2.9, nv 0}

!R assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 73 and name hb*) 1.8 0 4.2
!R assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 73 and name hb*) 1.8 0 4.2
!       {vw, 1.21, 2*, 3.9}

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74 - LONG
assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
! {m, 2.06, 13, 3.0, md cfilt}  med as both intra and inter
! Dist over 10 (test_rama3) strucs intra: Average=5.324 Angtroms, stand. dev.=0.4607, min= 4.231, max= 6.081
! Dist over 10 (test_rama3) strucs inter: Average=5.691 Angtroms, stand. dev.=0.7689, min= 4.542, max= 6.957

assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
!       {mw, 1.00, 16, med cfilt?} mw b/c some inter contribution 

!amb assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 0.97, 3*, 2.9}

!RS assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
!RS assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
!       {m?, 0.92, >12 ovlp L3hd1*?, 4.4, wk cfilt 1.00}

!amb assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
!       {vw, 4.11, 2, 1.5}      amb 980112 b/c off in CS

!amb assign (segid="sbm1" and resid 25 and name ha) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 25 and name ha) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 4.88, 4*, 0, amb}, 25ha at 4.91 to 25hn so CS off

!amb assign (segid="sbm1" and resid 27 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 27 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 0.61, ~9*, 3.4, amb}

!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75
!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76
!LONG
!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 0.94, 3, 2.9, amb}{DJW removed}

!art? assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 76 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 76 and name hn) 1.8 0 3.2
!       {w, 1.15/23.4, 5, 1.5, cn} off in CS fro 56hg1* and looks too far

!amb assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 0.80, 2ov, 1.5} 77hg1 at 0.78, 56hg2* at 0.83, could be both?, 77hg1* looks too far

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77
!LONG
!amb assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 1.07, 9*ov, 2.9}

!R/amb assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!R/amb assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 0.92/25.6, 12ov?, 4.4}      could be to both L3hd< and L10hd>, see L10 long

assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {w?, 1.24, 7ov?, 2.9, amb} 75hb* at 1.24, dist to 32hd* = 7.4A, 5.1A to 75hb*

!assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 1.13, 7, 4.4}{DJW removed}

!amb/RS assign (segid="sbm1" and resid 32 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 3.2
!amb/RS assign (segid="sbm2" and resid 32 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 3.2
!       {w, 0.94, 5, 2.9, amb} L10hd2* 0.97 also?, it should be there

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 0.61, 4ov, amb}

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 0.57, 5, 3.0}

!R assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 0.85, 11ov?, 4.4}

!R/amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!R/amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {w?, 0.94, 8, 4.4}

!art? assign (segid="sbm1" and resid 40? and name hd2*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!art? assign (segid="sbm2" and resid 40? and name hd2*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 0.57, 8, 3.0} off in CS for 40hd2*

!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 0.94, 9, 4.4} looks too far for 40hd2*, probably to L3hd2*

!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78
!LONG


!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79 - LONG
!amb assign (segid="sbm1" and resid 52 and name hg*) (segid="sbm1" and resid 79 and name hn) 1.8 0 5.7
!amb assign (segid="sbm2" and resid 52 and name hg*) (segid="sbm2" and resid 79 and name hn) 1.8 0 5.7
!       {vw, 0.80, 3, 1.5, amb} could be to V77hg1* at 0.78 and/or 52hg2* at 0.83

assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
!       {w, 0.78/20.7, 10, 3.0 may be to both 52hg2* and 56hg2*, at least weak to 56hg2*

!amb assign (segid="sbm1" and resid 55 and name hg*) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 55 and name hg*) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
!       {vw, 1.42/24.5, 3, 2.5}

assign (segid="sbm1" and resid 56 and name hg2*) (segid="sbm1" and resid 79 and name he*) 1.8 0 2.5
assign (segid="sbm2" and resid 56 and name hg2*) (segid="sbm2" and resid 79 and name he*) 1.8 0 2.5
!       {m, 1.14/23.3, 10}{lowered 1 A since ambiguous}

assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 79 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 79 and name he*) 1.8 0 3.2
!       {w, 0.78/20.7, 10, 3.0} may be to both 52hg2* and 56hg2*, at least weak to 56hg2*

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79




!Val 80 - LONG
assign (segid="sbm1" and resid 36 and name hg2*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hg2*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 1.5
!       {m, 0.78, 9}    

assign (segid="sbm1" and resid 36 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 36 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 1.5
!       {m, 0.59, 9}    

assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 4.2
assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 4.2
!       {w, 0.85, 6}

!amb assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
!       {w, 3.28, 4}

assign (segid="sbm1" and resid 56 and name hg1*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 56 and name hg1*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
!{m?, 0.78, >15} could be to both 56hg1 and 52hg1, for test14d structures with OR assignment:
!       56hg1#-80hg2#: Ave=4.196 Angtroms, stand. dev.=0.3527, min= 3.476, max= 4.705
!       52hg1#-80hg2#: Ave=7.136 Angtroms, stand. dev.=0.2377, min= 6.701, max= 7.538
!since it could be partially from both, I lowered it from 1.1 to 3.2 DJW

!amb assign (segid="sbm1" and resid 60 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 60 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 3.2
!       {w, 0.36/25.6, 4}

!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81
!LONG
!art? assign (segid="sbm1" and resid 40 and name ha) (segid="sbm1" and resid 81 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 40 and name ha) (segid="sbm2" and resid 81 and name hn) 1.8 0 4.2
!       {vw, 5.04, 2*, 0, amb}

!amb assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 7.17, 3, 4.4}

assign (segid="sbm1" and resid 43 and name he*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name he*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 7.38, 5, 4.4}

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82

!LONG
!amb assign (segid="sbm1" and resid 48 and name hb*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 48 and name hb*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
!       {vw, 1.71, 2, 2.5}

!amb assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 3.2
!       {w, 0.78, 6, 3.0}

!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 1.5
!       {m, 0.92, 8, 3.0}

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83

!LONG
!amb/art? assign (segid="sbm1" and resid 44 and name hd*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 44 and name hd*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 4.2
!       {vw, 0.64, 1}

assign (segid="sbm1" and resid 49 and name hb*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 2.4
assign (segid="sbm2" and resid 49 and name hb*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 2.4
!       {mw?, 1.92, 8}

assign (segid="sbm1" and resid 49 and name hg*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 49 and name hg*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {w, 2.13, 3}

assign (segid="sbm1" and resid 52 and name ha) (segid="sbm1" and resid 83 and name hb*) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name ha) (segid="sbm2" and resid 83 and name hb*) 1.8 0 4.2
!       {vw, 3.62, 3}

assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {vw, 2.11, 3, amb}

assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {m, 2.06, 10ov}{Lowered to 3.2 since ambiguous; DJW lowered}

!R assign (segid="sbm1" and resid 52 and name hg*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 52 and name hg*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.5
!       {m, 0.99, 10}

assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 83 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 83 and name hn) 1.8 0 4.2
!       {w, 0.83, 5/2}  looks OK 971125

assign (segid="sbm1" and resid 52 and name hg1*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.7
assign (segid="sbm2" and resid 52 and name hg1*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.7
!       {s?, 0.78/20.7, 16/ridge}

assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {mw?, 3.34, 9ov?}

assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {w?, 2.06, 10ov}

!amb assign (segid="sbm1" and resid 53 and name hg1*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 53 and name hg1*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 3.2
!       {w?, 0.99, 10?, 3.0}

!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84
!LONG
!amb assign (segid="sbm1" and resid 53 and name ha) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 53 and name ha) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 3.33, 5*, amb} 

!art? assign (segid="sbm1" and resid 53 and name hb) (segid="sbm1" and resid 84 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 53 and name hb) (segid="sbm2" and resid 84 and name hn) 1.8 0 4.2
!       {vw, 2.08, 3*, amb}

!NOTES 3D NOESY: noesy100- 325 151 37





!His 85?  
!INTRA
!LONG

!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?

!LONG
!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!INTRA
!LONG
!amb assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 3.2
!       {w, 1.05, 4, 2D amb} 10hd1* at 1.08

assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 3.2
!       {w, 0.62, 4, 2D amb}

!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88

!LONG


!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89

!LONG
!amb assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 7.19, 8*, amb}

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 

!LONG

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114





!Glu 91
!LONG

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

!Note 1:  number in parentheses are number of contours seen at lvl=0.02 of NOESY-HMQC
!         for weak peaks and at lvl=0.1 for others
!         Nilges et al. Biopolymers 29, 813-822, (1990).

!note 2:  Naming- upfield = >  , downfield = <
!               previous naming was downfield "1" and upfield "2"
!         Two beta protons are named downfield beta proton, hb1, 
!           and upfield beta proton, hb2; if degenerate, then hb*.
!         For CH3 protons the protons hb11,hb12,hb13 and hb21,hb22,hb23.
!           If degenerate, use hb1* for the downfield and hb2* for the upfield.            
!         Gamma, delta, epsilon, and eta, protons were treated in a similar manner.

 
!note 3a: Pseudo-corrections - NOT USED as of noe10.tbl, swith to sum averaging - ACD 971126
!          (a) CH3 groups add 1.0 A to the upper limit
!          (b) CH2 group with degenerate protons add 1.0 A to the upper limit
!          (c) degenerate CH3 groups for V, L add 1.7 A to the upper limit
!          (d) aromatics add 2.3 A to the upper limit


!Conditions for 3D 100 ms NOESY-HSQC
!contour level = 0.1
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contour)       = 1.8 0 0.9 (0 to 2.7 angstroms)
!strong noe (>10 contour)       = 1.8 0 1.1 (0 to 2.9 angstroms for hn)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.7 (0 to 3.5 angstroms for hns)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)

!residue (nh- ppm) arbitrary assignment

!        (destination residue) (origin residue)
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid  and name hn) 
!       {s-m-w, dest'n ppm, # contours,correction}
!order:
!       intraresidue
!       sequentials
!       medium range
!       long range ordered by dest'n ppm value   
!       notes about questions


!Definitions of codes for commenting out NOEs
! !I!: all intraresidue NOEs commented out
! !viol!: comment out b/c violation in xplor run(s)
! !R!: redundant; weaker of two removed, if equal # levels first appearing removed
! !amb!: ambiguous and may not necessarily be resolved from any NOESY spectra


!*******************************************************************************************
!**** DATA FROM 3D 13C-EDITED AND 4D 13C,13C-EDITED NOESY SPECTRA **************************
!*******************************************************************************************
!All parameters not mentioned here are same for the 13C-edited NOESY
!
!Conditions for 3D 13C-edited NOESY-HSQC
!contour level = 0.2
!# of levels= 20
!level mult= 1.2
!strong noe (>10 contours)      = 1.8 0 0.9 (0 to 2.7 angstroms)
!medium noe (7-10  contours)    = 1.8 0 1.5 (0 to 3.3 angstroms)
!weak noe (3-6 countours)       = 1.8 0 3.2 (0 to 5.0 angstroms)
!very weak noe (<3 countours)   = 1.8 0 4.2 (0 to 6.0 angstroms)
!very weak(not seen at lvl=0.1) = 1.8 0 4.2 (0 to 6.0 angstroms)
!*******************************************************************************************







!Ser 1a
!(nh-10.23; n= 121.93 ppm) hn104 no sidechain peaks in 3D TOCSY

!INTER

!AMB
!amb assign (segid="sbm1" and resid  and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid  and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ?
!       {, 0.61, 2*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 1.70, ?*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 2.60, 4*, }

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 1 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 1 and name hn) 1.8 0 ? 
!       {, 8.39, 3*, }

!NOTES 3D NOESY: noesy100-92 51 28
!       NOE, hn[], D2(pt), ovlp
!       NN,98, could ovlp nn+2
!       N+2 (hn70/hn71), 98, could ovlp nn
!       N+3 (hn55), 129
!       N+4 (hn26), 112

!Ser 1b (nh-9.95ppm; n= 120.73) hn108
!NOTES 3D NOESY: noesy100-115 61 30
!       no sidechain peaks in 3D TOCSY
!       sc NOEs at 4.33, 2.27, 1.84, 1.73
!       NN,  98, could ovlp nn+2
!       N+2 (hn70/hn71) 98
!       N+3 (hn55) 128
!       N+4 (hn26) 112
!NOTES 4D CN: signals stronger in 4D than 3D as exected in range of H2O





!Glu 2

!INTER
assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 2 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 2 and name hn) 1.8 0 3.2
!       {w, 1.21, 4, 2.9, cn}

!AMB
!amb assign (segid="sbm1" and resid 43 and name ha) (segid="sbm1" and resid 2 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 43 and name ha) (segid="sbm2" and resid 2 and name hn) 1.8 0 3.2
!       {w, 4.66, 11?, 0, cn}, probably S1ha as assigned above

!remove 1ha-2hn b/c dispersive and very weak in 3d

!NOTES 3D NOESY
!       (nh- 8.93ppm; n= 120.7) hn62
!       noesy100- 202 98 30
!       NN (hn70), 8.94, could ovlp hn62
!       NN+2 (hn55) 129
!       NN+3 (hn24/hn26?), 113
!NOTES 4D CN: Y= S1 or F43





!Leu 3a
!INTER
!amb assign (segid="sbm1" and resid 9 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 9 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 1.65, 12, 4.4, w cfilt} could have intra contribution from A6hb*
!amb 980108 b/c pk stronger to L10hd>, and 10hd* to 6hb* much closer from model

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 4.12, >15ov, 2.9, wk cfilt}

assign (segid="sbm1" and resid 10 and name hg) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hg) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 1.99, 9, 2.9, wk cfilt}

!R assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 0.92, 8ovlp, 5.8, wk cfilt at 0.95}

assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 3 and name hn) 1.8 0 2.4
assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 3 and name hn) 1.8 0 2.4
!       {mw, 1.21-4, 8, 2.9, ncn}

!R assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.1
!R assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.1
!       {d<, s, 1.22, 15, 5.8}

!R assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.5
!       {d>, m, 1.22, 9, 5.8}

assign (segid="sbm1" and resid 13 and name hb) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 13 and name hb) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 2.30, 7, 2.9, wk cfilt}

!R assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w?, 0.61, 9, 5.8, wk? cfilt}

!R assign (segid="sbm1" and resid 36 and name hg*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 36 and name hg*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.5
!       {d>, m, 0.84, 9ov, 5.8, cfilt}

!amb/R assign (segid="sbm1" and resid 37 and name ha) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 37 and name ha) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 4.20, 10, 1.5, vwk cfilt}, 37ha sees m pk at 0.77 in cfilt

assign (segid="sbm1" and resid 39 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 39 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 1.71, 7, 3.9, wk cfilt ov 3hb2}

!amb assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d>, vw, 2.06, 2, 3.9, no cfilt}

!amb/RS assign (segid="sbm1" and resid 40 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb/RS assign (segid="sbm2" and resid 40 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d>, vw, 1.78, 2, 3.9, ov l3hb cfilt}

!amb assign (segid="sbm1" and resid 40 and name hg) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hg) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 1.49, >12ov, 2.9, wk cfilt}

!amb assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2 
!       {d>, w?, 0.92, >12 ridge, 5.8, wk cfilt 0.90}

!assign (segid="sbm1" and resid 41 and name hb*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!assign (segid="sbm2" and resid 41 and name hb*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d'', vw?, 3.85, 7, 3.9, wk cfilt} could be s1hb*??, its hb* is amb, but shouldnt see cfilt
!       s41hb* at 3.86/61.7 in cfilt sees m-w pk at 0.77

assign (segid="sbm1" and resid 73 and name he*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name he*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d<, w, 7.09/131.2-6, 6, 5.3, m cfilt at 7.09-11} - 73he*/z ? at 7.11/130.5

assign (segid="sbm1" and resid 73 and name hz) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 73 and name hz) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d<, w, 7.09/128.1, 9, 2.9} 73hz/e* ? at 7.09/128.4

!amb assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w?, 1.64, 7, 4.4, w cfilt} amb 980108 b/c 10hd close to 3hd in CS

!R assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 1.5
!       {d<, m, 0.77, 12, 4.4, s cfilt ovlps 3hd2*}

!R/amb assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R/amb assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d'', w, 0.77, 15?, 4.4, art?}, ovlps L3hd2* in cfilt

!R assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d<, w, 0.48, 7, 4.4, wk cfilt}

!R assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 3.2
!       {d>, w, 0.48, 6, 4.4, wk cfilt}

!amb assign (segid="sbm1" and resid 80 and name hg1*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg1*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d>, vw, 0.92, 8ov, 4.4, wk cfilt at 0.95} vw b/c looks far in model

!amb assign (segid="sbm1" and resid 80 and name hg2*) (segid="sbm2" and resid 3 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 80 and name hg2*) (segid="sbm1" and resid 3 and name hd*) 1.8 0 4.2
!       {d>, vw, 0.99, 3, 4.4, vw cfilt}

!AMB
!amb assign (segid="sbm1" and resid 16 and name hb*) (segid="sbm2" and resid 3 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 16 and name hb*) (segid="sbm1" and resid 3 and name hn) 1.8 0 4.2
!       {vw, 2.41, 9*, 1.0}, 58hg1, 62hg*, 67hg1 at 2.38, 16hb1 at 2.41, 34hg1, 
!       2hg* at 2.46, max at 2.43 for 3bhn; wk at 2.40 in cfilt

!NOTES 3D NOESY: noesy100- 201 98 29
!       ovlps hn62(E2) in 1H and one 15N plane away
!       NN (hn55) 129, ovlps hn62(E2)
!       (nh- 8.94; n= 121.37) hn70

!Leu 3b (nh- 9.01ppm) hn73
!NOTES 3D NOESY: noesy100- 194 95 28
!       NN (hn35) 7.76ppm, vw(9), 142
!NOTES 4D CN: could not find

!Leu 3c (nh- 8.92; n= 121.62) hn71
!       overlaps L3a in 1H and 15N in 3D





!Glu 4a
!INTER
!amb assign (segid="sbm1" and resid 17 and name he*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 17 and name he*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 6.70-8, 5*, 2.4, amb, seen by both 4a/b hn, 41hn not see 4a/bhn

!amb/M assign (segid="sbm1" and resid 42 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid 42 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 3.52, 9*, 1.0} 4b does not see 3.52

!amb assign (segid="sbm1" and resid 43 and name he*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 43 and name he*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 7.41, *5, 2.4, amb}, this peak clear to 4a_hn, but a shoulder at 4b_hn

!AMB
!amb assign (segid="sbm1" and resid 45 and name hb*) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 45 and name hb*) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 2.28/35.6, 3, 1.0, cn}, 45hb* makes sense for intramolecular, 34hg2 closest for inter

!amb /M assign (segid="sbm1" and resid 81 and name hb) (segid="sbm1" and resid 4 and name hn) 1.8 0 4.2
!amb /M assign (segid="sbm2" and resid 81 and name hb) (segid="sbm2" and resid 4 and name hn) 1.8 0 4.2
!       {vw, 4.28, 5*, 0, amb}

!amb assign (segid="sbm1" and resid 13 and name hg*) (segid="sbm1" and resid 4 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 13 and name hg*) (segid="sbm2" and resid 4 and name hn) 1.8 0 3.2
!       {w, 1.21-4, 5, 1.7}, not seen by E4bhn

!NOTES 3D NOESY: noesy100-273 129 31 
!       NN-1 (hn70/71) 98, could ovlp nn-2
!       NN-2 (hn62),  could ovlp nn-1
!Glu 4b (nh- 7.73ppm; n= 118.47) hn35
!NOTES 3D NOESY: noesy100- 305 142 33 
!       K5 NN (hn30) 7.89ppm, (~3), ~137 ovlps E4b hn35
!NOTES 4D CN: could not find ha=3.33





!Lys 5a

!INTER

!AMB
!amb/DL assign (segid="sbm1" and resid 44 and name hg) (segid="sbm1" and resid 5 and name hn) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 44 and name hg) (segid="sbm2" and resid 5 and name hn) 1.8 0 3.2
!       {w, 1.65, 4, cn}

!amb/M assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 5 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 5 and name hn) 1.8 0 4.2
!       {vw, 5.18, 6*, 0}, H15hn or C68hn, neither make sense, not seen by 5chn

!amb/M assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 5 and name hn) 1.8 0 ? 
!amb/M assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 5 and name hn) 1.8 0 ? 
!       {vw, 5.48, 2*, , amb}

!NOTES 3D NOESY: noesy100- 233 112 35
!       (nh- 8.57ppm; n= 117.59) hn24; multiple with hn26 and hn30 
!       A6a NN (hn83) 131, could ovlp nn-1
!       NN-2 (hn70/71) 97, could ovlp NN-3, not ovlpd in hn70/71 strip
!       NN-3 (hn62) 97, could ovlp NN-2

!Lys5c (nh- 8.51ppm; n= 117.59) hn26
!3D NOESY: noesy100- 238 114 35  
!       NN-1 (hn55), could ovlp nn 
!       NN (hn83)  131, could ovlp nn-1
!       NN-2 (hn70/71) 98, could ovlp NN-3
!       NN-3 (hn62) 98, could ovlp NN-2 
!4D CN: 1.65 may be hd and hg

!Lys 5b (nh- 7.88ppm; n= 118.15) hn30
!NOTES 3D NOESY: noesy100- 292 137 34  





!Ala 6a
!INTER
assign (segid="sbm1" and resid 6 and name ha) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name ha) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
!       {w? , , , , } stg cfilt at 4.30, 9hb*-6ha and 6hb*-9ha also poss but look less likely

assign (segid="sbm1" and resid 10 and name ha) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name ha) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
!       {w? , , , , } wk cfilt at 4.15, check 4D for 10ha

assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
!       {w? , , , , } m-w cfilt at 2.52, check 4D for 10b*

assign (segid="sbm1" and resid 10 and name hg) (segid="sbm2" and resid 6 and name hb*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hg) (segid="sbm1" and resid 6 and name hb*) 1.8 0 3.2
!       {w? , , , , } wk cfilt at 1.81 and med at 2.00, both poss l10hg, check 4D for 10hg

!AMB
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 0.99, 5, 2.9, amb}, could be inter to L10hd2*, vw b/c vw to 6b-hn

!amb assign (segid="sbm1" and resid 41 and name ha) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 41 and name ha) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw#, 4.07, 2, 0}

!amb assign (segid="sbm1" and resid 42f and name hn) (segid="sbm1" and resid 6a and name hn) 1.8 3.2
!amb assign (segid="sbm2" and resid 42f and name hn) (segid="sbm2" and resid 6a and name hn) 1.8 3.2 
!       {w, 9.48, 3,1.8 0 ?, to F43-hn multiple near 6a-hn ??

!amb/M assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 7.17, 9*, 2.4} 

!amb/M assign (segid="sbm1" and resid 43 and name he*/z?) (segid="sbm1" and resid 6 and name hn) 1.8 0 4.2
!amb/M assign (segid="sbm2" and resid 43 and name he*/z?) (segid="sbm2" and resid 6 and name hn) 1.8 0 4.2
!       {vw, 7.38, 8*, 2.4}, F43-hn may have multiple near 6a-hn, and these could be to F88 ring 

!NOTES 3D NOESY: noesy100- 279 131 26
!       aN-2 (hn55) 3.3ppm,~304, ovlpd w/another peak

!Ala 6b (nh- 8.18ppm) hn82
!NOTES 3D NOESY: noesy100- 267 126 26
!       M7 NN (hn8) 8.33ppm, (2), 121 could ovlp V8 nn+2
!       K5 aN-1 (hn30) 4.01ppm, (2), 280 could ovlp an-3,an-4
!       V8 NN+2 (hn42) 8.34ppm, (), could ovlp M7 nn
!       L3b aN-3 (hn70/71) 4.01ppm, (2), 280 could ovlp an-1/-4
!       E2 aN-4 (hn62) 4.01ppm, (2), 280 could ovlp an-1/-3
!NOTES 4D CN: could not find





!Met 7
!INTER

assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!       {w, 1.08, 12, 4.4, med cfilt} weak b/c could be some intramolecular contribution

!RS assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
!RS assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!       {w, 0.98, 8, 2.5, med cfilt}, weak b/c could be some intramolecular contribution

!amb assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 7.16, 5, 3.9, vwk cfilt}   amb 980107

!amb assign (segid="sbm1" and resid 73 and name hz) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 73 and name hz) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 7.16, 5, 3.9, vwk cfilt}   amb 980107

!R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 7 and name he*) 1.8 0 0.9
!R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 7 and name he*) 1.8 0 0.9
!       {s, 1.56, >12, 3.0, stg cfilt}

!R assign (segid="sbm1" and resid 77 and name hg1*) (segid="sbm2" and resid 7 and name he*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 77 and name hg1*) (segid="sbm1" and resid 7 and name he*) 1.8 0 1.5
!       {m, 0.77, 13, 3.0, med cfilt}

assign (segid="sbm1" and resid 77 and name hg2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 77 and name hg2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!       {w, 0.49, 7, 3.0, wk cfilt}

assign (segid="sbm1" and resid 78 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
assign (segid="sbm2" and resid 78 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 3.62, 3, 1.5, vw cfilt}

!amb assign (segid="sbm1" and resid 81 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 81 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 3.68, 2, 1.5, no cfilt}

assign (segid="sbm1" and resid 81 and name hb*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 81 and name hb*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!       {w, 4.26, 7, 2.5, wk cfilt}

!R assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 1.5
!       {m, 1.05, 12, 3.0, med cfilt}

!amb assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 0.50, 2, 3.0, no cfilt}

!AMB
!amb assign (segid="sbm1" and resid 11 and name hd*/g2*) (segid="sbm1" and resid 7 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 11 and name hd*/g2*) (segid="sbm2" and resid 7 and name he*) 1.8 0 3.2
!       {w, 0.07, 4, 2.5, no cfilt}

!amb assign (segid="sbm1" and resid 11 and name ha) (segid="sbm1" and resid 7 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 11 and name ha) (segid="sbm2" and resid 7 and name he*) 1.8 0 4.2
!       {vw, 3.41, 1, 1.5, 4d, wk cfilt}

!NOTES 3D NOESY
!       noesy100- 254 121 39
!       (nh- 8.33ppm; n= 115.25) hn8 close to hn9[N38], L44d&e
!       V8 NN (hn43) 114, could ovlp K5 nn-2, as well as L44,N38
!       K5 bN-1 (hn83) 365, ovlps L44hb and hg
!       K5 NN-2  (hn24), could ovlp nn, as well as L44,N38
!       A9 NN+2 9 (hn81) 140, could ovlp hn[9]N38 nn-1[13]
!       L3 aN-4 (hn70) (9/3), 279, could ovlp other peaks hn9[N38]an-4, ha12[L44a], ha10[L44]
!NOTES 4D CN
!       same coordinates as N38
!       ha dispersive in 3D 5 ctrs in 4D go with 3




!Val 8a
!INTER
assign (segid="sbm1" and resid 43 and name hz) (segid="sbm2" and resid 8 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name hz) (segid="sbm1" and resid 8 and name hg2*) 1.8 0 3.2
!       {w, 7.41, 8, wk cfilt}

assign (segid="sbm1" and resid 43 and name he*) (segid="sbm2" and resid 8 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 43 and name he*) (segid="sbm1" and resid 8 and name hg2*) 1.8 0 3.2
!       {w, 7.36, 8, wk cfilt}

assign (segid="sbm1" and resid 43 and name hz) (segid="sbm2" and resid 8 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 43 and name hz) (segid="sbm1" and resid 8 and name hn) 1.8 0 4.2
!       {vw, 7.41, 9*, 2.4, amb}, could be 43he*, 17hn, 88hn ??

!AMB

!NOTES 3D NOESY: noesy100- 239 113 33
!       (nh- 8.50ppm; n= 199.20) hn43 
!       NN-1 (hn8) 8.33, 121, could ovlp NN+2
!       NN+2 (hn52) 8.29, could ovlp nn-1
!       aN-3 (hn24) 3.90ppm, ovlps hn40[E67] an-1/an-3, but it's real
!NOTES 4D CN: V8 is in same cube as E67
!
!Val 8b (nh- 8.34ppm; n= 119.20) hn42, wkr than hn43
!NOTES 3D NOESY: noesy100- 253 120 32
!       NN-1 (hn) 8.33ppm, (),could ovlp hn42
!       NN+2 (hn65) 8.4ppm, (), could ovlp hn42 





!Ala 9

!INTER
!amb assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm1" and resid 9 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm2" and resid 9 and name hb*) 1.8 0 3.2
!       {w? , , , , } w-m cfilt at 2.47, check 4D for 2hg*

!AMB
!amb/art assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 7.57, ~6*, 0}

!amb/art assign (segid="sbm1" and resid 38 and name hd2*) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 38 and name hd2*) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 7.08, 1*, 1.0, @.015}

!amb/art assign (segid="sbm1" and resid 43 and name hz) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 43 and name hz) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 7.41, 13*, 0}

!amb assign (segid="sbm1" and resid 52 and name hb) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 52 and name hb) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 2.11, 1, 0, cn}

!amb assign (segid="sbm1" and resid 84 and name hn) (segid="sbm1" and resid 9 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 84 and name hn) (segid="sbm2" and resid 9 and name hn) 1.8 0 4.2
!       {vw, 7.49, 8*, 0, amb}

!NOTES 3D NOESY:
!       noesy100- 307 143 27
!       (nh- 7.71ppm; n= 122.98) hn81
!       V8a or b NN-1 (hn43) 114, could ovlp nn+2
!       L10 or b NN (hn52) 8.31ppm,, 122, could ovlp nn-2
!       M7 NN-2 (hn8) 8.33ppm, could ovlp nn
!       I11 NN+2 (hn65) 8.4ppm, could ovlp nn-1





!Leu 10a
!INTER
assign (segid="sbm1" and resid 3 and name ha) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {d>, w, >12ov, 4.03, 2.9, wk cfilt}

!R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {w, 0.71, 7, 4.4, wk cfilt at 0.77}

assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 1.5
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 1.5
!       {d<, m?, 1.67, 11, 4.4, med cfilt} some might be due to intramolecular A9hb* but w-vw

assign (segid="sbm1" and resid 10 and name hg) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 10 and name hg) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {d<, w, >12ov, 1.92, 2.9, wk cfilt at 1.99} cfilt looks too strong for intra only

!amb/R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {d<, w, 1.63, >12, 4.4, wk cfilt}

!amb/R assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {d>, w, 1.56, >12, 4.4, wk cfilt}, weak b/c mostly intramolecular contribution

!AMB
!amb/DL assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 10 and name hd*) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 10 and name hd*) 1.8 0 3.2
!       {w, 0.77, >12 ridge, 5.8, med cfilt} could be inter to V77hg1*,  L3hd2* looks too far 

!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 10 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 10 and name hn) 1.8 0 4.2
!       {vw, 5.18, 2*, 0}, H15,C68

!NOTES 3D NOESY: noesy100- 257 122 32
!       Leu 10a (nh- 8.29ppm; n= 119.76) hn52; strgr of the pair in the HSQC
!       Leu 10b (nh- 8.26ppm; n= 119.60) hn48





!Ile 11a

!INTER
!amb assign (segid="sbm1" and resid 81 and name hg2*) (segid="sbm2" and resid 11 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 81 and name hg2*) (segid="sbm1" and resid 11 and name hd*) 1.8 0 3.2
!       {w, 1.00, 7, 3.0}, not sure if resonance at 0.12/12.7 is 11hd* or hg2*,
!       think hd* based on 13C CS of I36 and I47, and hard to find 0.12/12.7 in cfilt

!AMB
!amb assign (segid="sbm1" and resid ? and name h?*) (segid="sbm1" and resid 11 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?*) (segid="sbm2" and resid 11 and name hn) 1.8 0 4.2
!       {vw, 0.61, 6*, 1.5}, could be 35hd1*, 27hd**, or 82hg2* - think 82hg2* best choice

!NOTES 3D NOESY: noesy100- 246 117 29
!       Ile 11a (nh- 8.44ppm; n= 121.21) hn65 close to hn67 (V13), but wkr than hn67
!       Ile 11b (nh- 8.39ppm; n= 121.21) hn65a, wkr than hn65
!       NN (hn) 8.1ppm, (), could be ovlpd
!       NN-1 (hn) 8.2ppm, (), could be ovlpd

!NOTES 4D CN: too weak





!Asp 12
!INTER

!AMB
!amb assign (segid="sbm1" and resid 35 and name hd*) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 35 and name hd*) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 0.39-42, 6*, 2.9, amb}

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 2.13, 10*, 0, amb}

!amb assign (segid="sbm1" and resid 48 and name hg*?) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 48 and name hg*?) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 1.35, 3*, 1, amb}

!amb assign (segid="sbm1" and resid ? and name h) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 1.51, 4*, , amb}

!amb assign (segid="sbm1" and resid 89 and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 89 and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 4.2
!       {vw, 4.17, 6*, 0, amb}

!amb assign (segid="sbm1" and resid Z and name ha) (segid="sbm2" and resid 12 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid Z and name ha) (segid="sbm1" and resid 12 and name hn) 1.8 0 3.2
!       {w, 3.98, 5, 0}, Z= L3, R20(R20b sees 8.20), E72, M79, or F88 (F88 close in 1h and 13C)

!NOTES 3D NOESY: noesy100- 269 127 30
!       Illhb could also be K26hb*
!        (nh- 8.15ppm; n= 120.73) hn64; in NOESY seems to have vw mult peak





!Val 13
!INTER
assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 1.5
!       {m, 2.08, 11, 1.5, wk cfilt 2.10}

assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 2.08, 6, 1.5, wk cfilt 2.10}

assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 2.4
assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 2.4
!       {mw?, 2.46, 8, 2.5, mw cfilt 2.42}

assign (segid="sbm1" and resid 2 and name hg*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
assign (segid="sbm2" and resid 2 and name hg*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!       {vw, 2.46, 3, 2.5, no cfilt ? 2.42}

assign (segid="sbm1" and resid 3 and name ha) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name ha) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 3.2
!       {w, 4.04, 9, 1.5, wk cfilt 4.04}

assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!       {w, 1.89, 7, 1.5, wk cfilt}

assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 3.2
!       {w, 1.89, 5, 1.5, wk cfilt}

!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 4.2
!       {vw, 1.56, 3, 1.5, wk cfilt 1.49}

!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 4.2
!       {vw, 1.56, 3, 1.5, wk cfilt 1.49}

!R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 1.5
!R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 1.5
!       {m, 1.02, 10, 3.0, stg cfilt}

assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 1.1
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 1.1
!       {s, 1.02, 13, 4.4, stg cfilt}

!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 13 and name hg1*) 1.8 0 3.2
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 13 and name hg1*) 1.8 0 3.2
!       {w?, 0.77, 8, 4.4, med cfilt}

!amb/DL assign (segid="sbm1" and resid 5 and name hd*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 4.2
!amb/DL assign (segid="sbm2" and resid 5 and name hd*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 4.2
!       {vw, 1.56, 4, 1.5, wk cfilt 1.65}

assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm2" and resid 13 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm1" and resid 13 and name hg2*) 1.8 0 3.2
!       {w, 1.56, 10, 3.0, wk cfilt 1.65}, could be mostly intramolecular to A9hb*

!amb assign (segid="sbm1" and resid 87 and name hz) (segid="sbm2" and resid 13 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 87 and name hz) (segid="sbm1" and resid 13 and name hn) 1.8 0 4.2
!       {vw, 7.00?, 2, 0, amb}

!AMB
!art? assign (segid="sbm1" and resid Y and name h?) (segid="sbm1" and resid 13 and name hn) 1.8 0 ?
!art? assign (segid="sbm2" and resid Y and name h?) (segid="sbm2" and resid 13 and name hn) 1.8 0 ?
!       {w, 2.34, 4, ?}, Y= K28hd*, E49hb1, E72hb1

!NOTES 3D NOESY
!       (nh- 8.41ppm) hn67
!       noesy100- 248 118 29
!       F14 NN (hn50) 8.4ppm, could ovlp w/hn[67]- assumed f14hn-acd
!       I11 NN-2 (hn65) 8.4ppm, could ovlp w/hn[67]
!NOTES HNH (clvl=0.1): 119.68 (7) F14 and 120.73 D12





!Phe 14a
!Phe 14b - INTER
assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 14 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 14 and name hn) 1.8 0 4.2
!       {vw, 0.99, >10*, 2.9, amb}

!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 4.2
!       {vw, 1.03, 3, 5.3, 4D}

!amb assign (segid="sbm1" and resid 87 and name hb*) (segid="sbm2" and resid 14 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 87 and name hb*) (segid="sbm1" and resid 14 and name hb*) 1.8 0 3.2
!       {w, 2.43, 4, 2.0, amb} not yet checked cfilt

!amb assign (segid="sbm1" and resid 87 and name hd*) (segid="sbm2" and resid 14 and name hb*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 87 and name hd*) (segid="sbm1" and resid 14 and name hb*) 1.8 0 4.2
!       {vw, 6.07, 2, 3.4, not ck cfilt}

!R assign (segid="sbm1" and resid 87 and name he*) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
!R assign (segid="sbm2" and resid 87 and name he*) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
!       {w, 6.50, 4, 4.8, 2D, not ck cfilt}

assign (segid="sbm1" and resid 87 and name hz) (segid="sbm2" and resid 14 and name hd*) 1.8 0 3.2
assign (segid="sbm2" and resid 87 and name hz) (segid="sbm1" and resid 14 and name hd*) 1.8 0 3.2
!       {w, 7.00, 3, 2D, have not ck'd cfilt}
        
!AMB
!amb assign (segid="sbm1" and resid 73/4 and name hb1/a) (segid="sbm1" and resid 14 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 73/4 and name hb1/a) (segid="sbm2" and resid 14 and name ha) 1.8 0 3.2
!       {w, 3.33, ~8, 0}

!NOTES 3D NOESY: noesy100- ~244 117 31
!       V13 NN-1 ovlps diag
!       D12 NN-2 (hn64) 8.17ppm very weak but seems to be there
!NOTES 4D CN
!       an-4 or G66 4.15 in 3D and 4.17 in 4D, 13C goes w/G66 not an-4 sofrom another cube ?
!       Phe 14a (nh- 8.47ppm; n= 119.76) hn50 strgr of the pair 
!       Phe 14b (nh- 8.43ppm; n= 119.84) hn51





!His 15
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 219 106 35
!       bN-1 (hn50) 3.14ppm, (4/2), ovlps beta2
!       NN-2 (hn67) 8.4ppm, could ovlp NN-1 
!       (nh- 8.74ppm; n= 117.42) hn109 - VERY WEAK SIGNAL FOR 3D AND 4D





!Gln 16

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 255 120 27
!       F14 NN-2 (hn50) 8.4ppm, (),could ovlp diag
!       (nh- 8.32ppm; n= 122.25) hn75; close in 15n/1H to hn74(E72)





!Tyr 17
!INTER
!amb assign (segid="sbm1" and resid 2 and name hb*) (segid="sbm2" and resid 17 and name hb*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 2 and name hb*) (segid="sbm1" and resid 17 and name hb*) 1.8 0 3.2
!       {w, 2.06, 3, 2.0, amb} NO cfilt found near 2.65/40.6

!amb assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm2" and resid 17 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm1" and resid 17 and name hn) 1.8 0 4.2
!       {b'', vw, 1.78, 3*, 1.0, amb} could be to 20hg1

!amb assign (segid="sbm1" and resid 4 and name hb*) (segid="sbm2" and resid 17 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name hb*) (segid="sbm1" and resid 17 and name he*) 1.8 0 3.2
!       {w?, 2.29, 11/~4, 3.4} 4D sees 2.20/29.4 could be to 34hg2 ??

!AMB
!amb assign (segid="sbm1" and resid ? and name hb2) (segid="sbm1" and resid 17 and name ha) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb2) (segid="sbm2" and resid 17 and name ha) 1.8 0 3.2
!       {w, 1.82, 4, 0}, 12hg, 20hb*, 89hb2

!NOTES 3D NOESY (nh- 7.37ppm; n= 115.73) hn14
!       noesy100- 336 156 38
!       aN-2 (hn109) 5.15ppm, other signals are present in 4D CN at 5.1 that aren't H15
!NOTES 4D CN
!       aN-1 (hn75) 3.82ppm is only 1 contour
!       not all Y17 peaks optimize at one 15N value
!       Q16hg2 could alos be M79hb1





!Ser 18

!INTER

!AMB
!? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 18 and name hn) 1.8 0 ?
!? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 18 and name hn) 1.8 0 ?
!       {vw, 2.38, 6*, ?}, Q16hb1 2.41, E31hg* 2.35 (E31hg* not see pk @ 9.64), or Y17hb2?

!NOTES 3D NOESY: noesy100- 140 72 29
!       (nh- 9.64ppm; n= 121.37) hn112  vwk peak, may be multiple
!       seems to have mult peaks in NOESY 9.66, 9.63, 9.60
!       aN-4 (hn50) 3.49ppm, could ovlp beta
!NOTES 4D CN - too weak






!Gly 19
!INTER

!AMB
!amb/art assign (segid="sbm1" and resid 31 and name hg*) (segid="sbm1" and resid 19 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 31 and name hg*) (segid="sbm2" and resid 19 and name hn) 1.8 0 4.2
!       {vw, 2.38, 3*, 1.0, amb}, could be 16hb1 2.41 ?, 31hg* at 2.35

!NOTES 3D NOESY: noesy100- 280 132 51
!       S18 aN-1 (hn112) 3.9ppm, could ovlp alpha1
!       (nh- 8.02ppm; n= 107.28) hn1, may be multiple





!Arg 20

!INTER

!AMB
!amb/DL assign (segid="sbm1" and resid 34 and name hb*) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 34 and name hb*) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {w, 2.22, 6, 1.0, cn}, 4D 2.22/28.8 and E34hb2 at 2.19/29.0, 3D sees 2.19; E4hb* & E49hb1 poss

!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 20 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 20 and name hn) 1.8 0 3.2
!       {vw, 2.09/31.0, 3, 0, cn, amb}, 31 hb2 not see 20hn and off in CS

!NOTES 3D NOESY: noesy100- 353 163 33
!       (nh- 7.17ppm; n= 118.63) hn38





!Glu 21
!INTER

!AMB

!NOTES 3D NOESY: noesy100- ~302 142/143 38
!       G22 NN (hn3) 8.3ppm, could ovlp N37 nn
!       (nh- 7.77ppm; n= 115.81) (hn15) - close N37 (hn13) in 1H and 15N





!Gly 22

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 252 120 48
!NOTES 4D CN
!       (nh- 8.35ppm; n= 109.13) hn3
!       E21hb1 could also be K55hb1,E91hb1,K5hb*,M57hb2
!       E21hb2 could also be K55hb2,E91hb2,V52hb,V53hb,V80hb
!       E21hg* could also be E46hg*,E49hg2






!Asp 23

!INTER

!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 23 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 23 and name hn) 1.8 0 4.2
!       {vw, 4.69, 4*, 0, amb}

!NOTES 3D NOESY
!       (nh- 8.61ppm; n= 125.47) hn86
!       noesy100- 229 110 23
!       NN (hn) 8.57ppm, could ovlp hn86 
!NOTES 4D CN: Close to O1 in D1, so signal not so good





!Lys 24

!INTER

!AMB
!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 0.72-5, 1, 1.5, amb}, 40hd2* 0.72, 3hd2* 0.75, 44hd** 0.75, 77hg1*, 0.77

!art? assign (segid="sbm1" and resid ? and name ?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 7.08, 2*, 0} , could be 14hd* at 7.11

!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 2.22, ~5*, 0, amb}

!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 24 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 24 and name hn) 1.8 0 4.2
!       {vw, 2.43, 1*, 0, amb}

!NOTES 3D NOESY: noesy100- 232 111 22
!       NN-1 (hn86) 8.6ppm,could ovlp hn106
!       beta-N-1 (hn86) ovlps hn86 (D23) from 15N plane one up
!NOTES 4D CN: ha only sidechain atom of K24 present





!His 25
!INTER

!AMB
!art? assign (segid="sbm1" and resid 14 and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 14 and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 3.52, 3*, 0, amb} 

!amb assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 25 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 25 and name hn) 1.8 0 4.2
!       {vw, 5.34, 7*, 0} , D69ha sees wk pk @ 9.10, K26ha sees vw pk @ 9.19 - ??

!NOTES 3D NOESY: noesy100- 184 90 35
!       (nh- 9.14ppm; n= 117.50) hn25 close to hn21 (E51) in 1H and 15N
!       K26 (NN) 7.71ppm, could ovlp E21(n-2) from next 15N plane, so use 6 ctrs vs. 9
!       8.57/7.11 are dispersive so intensity may be reduced
!       6.78/7.11 correspond to Q16 he22 and he21, both are present in 200 ms NOESY
!NOTES 4D CN: ha 7 ctrs in 4D 1 in 3D go with 4 ctrs






!Lys 26
!INTER

!AMB

!NOTES 3D: noesy100- 309 144 35 
!       H25 (NN-1) 9.17ppm, (9), 90, could also be F70; F70 has 7.11/7.30
!NOTES 4D CN
!       hb could also ovlp I11hb,Ihb
!       hd 5 at H=596, 3 at H=595, split difference and use 4 contours
!       hg1 could ovlp K5,K28,K55
!       hg2 could ovlp K33,K48
!       hd* could ovlp K48hd*
!NOTES 13C NOESY: 23hb1-26ha could also be 69hb2 (commented out above), but probably to 23hb1
!       33ha-26hb* could also be from s18b* or v8(ab)ha; 
!       viol!- now think above is 33ha-36hb, 36hb & K26hb* overlap
!       23hb1-26hg2 could also be intra to 26he2, which may be at 2.72(42.07)





!Leu 27
!INTER

!AMB
        
!NOTES 3D NOESY: noesy100- 223 107 31
!       ha missing in 3D; very weak in 200ms
!NOTES 4D NOESY: too weak, in solvent ridge





!Lys 28
!INTER

!AMB
!amb/art assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 28 and name hn) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 28 and name hn) 1.8 0 4.2
!       {vw, 3.82, 1*, 0}, 13ha 3.82, 16ha 3.82, 60ha 3.85, 29ha 3.77

!NOTES 3D NOESY: noesy100- 179 88 24
!       NN (hn89) 9.15ppm, vw(7), 91, nearly ovlps hn85
!NOTES 4D CN: L27 an >10 in 4D vw in 3D go with 5 ctrs




!Lys 29
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 188 92 21
!       NN-1 (hn) ppm, (), ovlps hn89
!NOTES 4D CN: ha NOEs fairly strong, the rest are weak
!NOTES 13C: K29ha close to S41(e)hb at 3.79(61.90) so could have some ambiguity





!Ser 30
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 166 83 40 
!NOTES 4D CN: none of the NOEs to K29 are in the 4D





!Glu 31
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 368 170 25





!Leu 32
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 32 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 32 and name hd*) 1.8 0 3.2
!       {d', w, 1.00, ?, 5.8},  wk/amb cfilt at 1.00, 3hd1* could be in ridge of 4Dcc

!AMB
!art? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 32 and name hd*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 32 and name hd*) 1.8 0 4.2
!       {d'', vw, 7.31, 1, 3.9} 76h?

!NOTES 3D NOESY: noesy100- 249 118 27





!Lys 33

!INTER

!AMB

!NOTES 3D NOESY: noesy100- 278 131 31
!       NN-2 (hn84) 7.0ppm, (), could ovlp NN





!Glu 34
!INTER

!AMB
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 34 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 34 and name hn) 1.8 0 3.2
!       {w, 2.07, 5, 0, cn}, seen in 4Dcn, but not clear in 3D

!NOTES 3D NOESY: noesy100- 375 173 34





!Leu 35
!INTER
!S assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 2.4
!S assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 2.4
!       {d<, mw, 1.02, 7, 5.8, m/w? cfilt}

!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 35 and name hd*) 1.8 0 1.5
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 35 and name hd*) 1.8 0 1.5
!       {d<, mw, 0.76, 13ov, 5.8, stg cfilt}    ovlps 35hg

!AMB

!NOTES 3D NOESY: noesy100- 268 127 28
!NOTES 4D CN
!       L32ha could also be L44, M57, E91 ha's
!       L35ha could also overlap Q50ha, Q71ha
!       L35bn-1 could overlap E49hb1, E72hb1






!Ile 36
!art? assign (segid="sbm1" and resid 2 and name ha) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 2 and name ha) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 4.2
!       {vw, 4.05, 2, 1.5}

!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!       {w, 0.71, 6, 4.4, stg cfilt}    vios w/ sani

!art/SD? assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 36 and name hd*) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 36 and name hd*) 1.8 0 4.2
!       {vw, 0.64, 3, 4.4, wk cfilt}

!amb assign (segid="sbm1" and resid 47 and name hd*) (segid="sbm2" and resid 36 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 47 and name hd*) (segid="sbm1" and resid 36 and name hg2*) 1.8 0 3.2
!       {w, 0.92, 4, 3.0, cfilt?} this peak tp 47hg2* close in CS to 36hg2*

!AMB

!NOTES 3D NOESY: noesy100- 235 112 29
!NOTES 4D CN: V56hg2 signal doesn't max at H=522





!Asn 37
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 37 and name ha) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 37 and name ha) 1.8 0 4.2
!       {vw, 0.78, 11, 2.9, med cfilt} vwk b/c no cfilt in L3hd2* strip, but med 37ha in 3hd2* plane

!AMB
!amb assign (segid="sbm1" and resid ? and name hg*) (segid="sbm1" and resid 37 and name ha) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hg*) (segid="sbm2" and resid 37 and name ha) 1.8 0 4.2
!       {w, 2.15, 3, 1.0}

!amb assign (segid="sbm1" and resid 3 and name hb*) (segid="sbm1" and resid 37 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hb*) (segid="sbm2" and resid 37 and name hn) 1.8 0 4.2
!       {vw, 1.78, 3, 1.0, cn} 4D gives 1.78/40.96: L3hb2 at 1.78/41.5; L44hb* at 1.78/40.5

!NOTES 3D NOESY: noesy100- 300 141 38






!Asn 38
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 255 121 39
!NOTES 4D CN: N37ha could also be E21ha
!no good evidence for 35ha-38hb1/2 NOE, but assigned 38hb2-35ha
!dont see 41hb*-38ha or vice versa, could be b/c 38ha at carrier frequencey





!Glu 39
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!       {w, 0.78, 5, 2.9, amb} V77hg1*, I36hg2*,47hg2, 44hd  also at ~0.77 
!       amb 980107-acd

!AMB
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 39 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 39 and name hn) 1.8 0 4.2
!       {vw, 4.09, 9*, 0}

!amb assign (segid="sbm1" and resid ? and name hg?) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hg?) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 2.35, 4, ?, ncn} E31,E51,E58hg1/2,E62,E45hg2,E67hg1,E72hg1

!amb assign (segid="sbm1" and resid ? and name hb?) (segid="sbm1" and resid 39 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb?) (segid="sbm2" and resid 39 and name hn) 1.8 0 3.2
!       {w, 2.09, 5, ?, ncn} 51hb*, Q16hb2,Q71hb*,Q50hb1,E2hb*,E51hb*,M7hb2

!3D NOESY: noesy100-  184 90 39
!4D CN: hb1? Wk signal at 2.41, 30.32 which could ovlp hg2 in 3D
!13C: 39hb*-36ha assigned, dont see 36ha-39hb*





!Leu 40
!INTER
!amb assign (segid="sbm1" and resid 4 and name ha) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name ha) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!       {d>, w, 3.26, 3, no cfilt}

assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 4.2
!       {d<, vw, 1.21, 3, wk cfilt 1.27}

!art? assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm2" and resid 40 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm1" and resid 40 and name hd*) 1.8 0 3.2
!       {d>, w, 1.21, 4, amb no cfilt}


!AMB
!art? assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 40 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 40 and name hn) 1.8 0 4.2
!       {vw, 2.65, 4*, 1.0, amb}, could also be 23hb2 2.62, 17hb* 2.65, 54hb* 2.65, 14hb2 2.68 ??

!NOTES 3D NOESY: noesy100- 298 139 33
!Dont see 40hb*-37ha or 37ha-40hb*





!Ser 41d
!INTER
!amb assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 41 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 41 and name hn) 1.8 0 3.2
!       {w, 0.75, 3, 2.9, amb} amb 980107 b/c 40hd2* 0.75 is closer for test14b structures by 2A

!AMB
!amb assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 8.33, 5*, 0}, 7hn, 38hn, F43hn, or L44hn ??

!?!assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 41 and name hn) 1.8 0 4.2
!?!assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 41 and name hn) 1.8 0 4.2
!       {vw, 1.73-5, 8*, 0}, too many choices - all 41 multiples see it

!NOTES 3D NOESY: noesy100- 394 181 44
!       (nh- 6.70ppm; n= 111.79) hn97  mult peak with 98/99

!Ser 41e (nh- 6.71ppm; n= 112.27) hn98
!NOTES 3D NOESY: noesy100- 393 ~181 43
!       7.41 is dispersive
!NOTES 4D CN: overlaps Ser 41d

!Ser 41f (nh- 6.78ppm; n= 112.75) hn99
!NOTES 3D NOESY: noesy100-  387 ~178 43
!       7.41 is dipsersive
!NOTES 4D CN: Ser41f missing or too weak 





!His 42d
!INTER

!AMB
!M assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 42 and name hn) 1.8 0 4.2
!M assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 42 and name hn) 1.8 0 4.2
!       {vw, 0.74, 4*, ?} , too many choices

!NOTES 3D NOESY: noesy100- 135 70 27

!His 42e (nh- 9.57ppm; n= 122.25) hn105
!NOTES 3D NOESY: noesy100- 148 75 28

!His 42f (nh- 9.46ppm; n= 121.37) hn100
!NOTES 3D NOESY: noesy100- 157 79 29





!Phe 43d
!INTER
!amb assign (segid="sbm1" and resid 4 and name ha) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 4 and name ha) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 3.19, 3, 2.4}

!RS/SD? assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 4.2
!RS/SD? assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 4.2
!       {vw, 0.92, 1, 5.4} 43hz and 43he* assigned to 8hg1*

assign (segid="sbm1" and resid 8 and name hg1*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 8 and name hg1*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 4.2
!       {vw, 0.92??, 2, 5.4}

!art? assign (segid="sbm1" and resid 14 and name he*) (segid="sbm2" and resid 43 and name hd*) 1.8 0 3.2
!art? assign (segid="sbm2" and resid 14 and name he*) (segid="sbm1" and resid 43 and name hd*) 1.8 0 3.2
!       {w, 6.24, 4, 4.8}

!AMB

!NOTES 3D NOESY: noesy100- 242 116 25
!       ha dispersive

!Phe 43e (nh- 8.33ppm; n= 123.78) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26

!Phe 43f (nh- 8.06ppm; n= 123.22) hn103
!NOTES 3D NOESY: noesy100- 254 ~120 26





!Leu 44d
!INTER

!AMB

!43hn - 44hn assign weak b/c may overlap w/hn[115]

!NOTES 3D NOESY: noesy100- ~254 ~120 39
!       alpha-  4.04 ppm (8) ~279 ovlps N38 an-4[9/31] & M7 an-4[8/70]
!       beta-   1.75 ppm (10) 363 ovlps M7 bn-1[8/83]
!       NN-1 (hn102) 8.50ppm, (9/2), 115 ovlps nn[43]

!Leu 44e (nh- 8.28ppm; n= 115.41) hn12 
!NOTES 3D NOESY: noesy100- ~257 ~122 39
!       NN-1 (hn103) 8.33ppm, (), could ovlp hn12

!Leu 44f (nh- 8.15ppm; n= 115.33) hn11
!NOTES 3D NOESY: noesy100- 268 ~128 39
!       NN-1 (hn123)8.06ppm, (5), 131 nearly ovlps hn11
!NOTES 4D CN: too weak and overlapped




        
!Glu 45
!INTER

!AMB
!amb/art? assign (segid="sbm1" and resid 84 and name ha) (segid="sbm1" and resid 45 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 84 and name ha) (segid="sbm2" and resid 45 and name hn) 1.8 0 4.2
!       {vw, 4.68, 5, 0, cn}, chem shift 84ha not in 3D; could be 42ha as assigned

!NOTES 3D NOESY: noesy100- 338 157 33

!Glu 45e (nh- 7.35ppm; n= 118.63) hn36
!NOTES 3D NOESY: noesy100- 338 157 33
!       NOE to 8.15 verifies that d/f overlap

!Glu 45f (nh- 7.32ppm; n= 118.63) hn37
!NOTES 3D NOESY: noesy100- 340 159 33
!       NN-2 (hn103) 8.3ppm, (), could ovlp nn-1!





!Glu 46d
!Glu 46e 
!Glu 46f 
!INTER

!AMB
!amb assign (segid="sbm1" and resid C and name hb?) (segid="sbm1" and resid 46 and name hn) 1.8 0 1.7
!amb assign (segid="sbm2" and resid C and name hb?) (segid="sbm2" and resid 46 and name hn) 1.8 0 1.7
!       {m, 1.97, 9, 0, cn} , E91hb1, 5hb*, 55hb*, 31hb2

!amb/art? assign (segid="sbm1" and resid 47 and name hg1*) (segid="sbm1" and resid 46 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 47 and name hg1*) (segid="sbm2" and resid 46 and name hn) 1.8 0 4.2
!       {vw, 1.10, 6*, 1.0}, could be 80hg1* at 1.10; 47hg12 at 1.07

!amb assign (segid="sbm1" and resid  and name h?) (segid="sbm1" and resid 46 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h?) (segid="sbm2" and resid 46 and name hn) 1.8 0 ? 
!       {w, 1.78, 5, , }, 44hg, 47hb, or 47hg11

!NOTES 3D NOESY: noesy100- 313 ~146 32
!       NN (hn116) 7.82ppm, (8/2), ~140 nearly ovlps hn45
!       beta-N-1 (hn36) 2.22ppm, (10/2), could ovlp beta





!Ile 47
!INTER

!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 47 and name hg2*) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 47 and name hg2*) 1.8 0 4.2
!       {vw, 3.83, 2, 1.5}

!NOTES 3D NOESY: noesy100-302 141 28 (values from HOHAHA-HSQC)
!       hn too weak to observe in 3D or 4D

!Ile 47e? (nh- 7.81ppm) N= 122.25 hn116  very weak peak
!NOTES 4D CN: too weak





!Lys 48 
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 217 105 20
!       an-1 and he could overlap
!NOTES 4D CN: too weak





!Glu 49
!INTER

!AMB
!art? assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {vw, 7.27, 7*, 0, amb}

!amb/art? assign (segid="sbm1" and resid 46 and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 46 and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 4.2
!       {vw, 4.61, 2, 0, cn}

!assign (segid="sbm1" and resid X and name ha) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!assign (segid="sbm2" and resid X and name ha) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 4.23, 3, 0, cn}, X= A6,A9,E21,N37 ha's; based on 3D NOESY probly goes with K55

!art? assign (segid="sbm1" and resid B and name hb2) (segid="sbm1" and resid 49 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid B and name hb2) (segid="sbm2" and resid 49 and name hn) 1.8 0 3.2
!       {w, 1.65, 4, 0} , B= K28hb2, K33hb2 ?? or could be to L55hn??

!NOTES 3D NOESY: noesy100- 304 ~141 31
!       NN (hn88) 8.5ppm, , ~113 ovlps nn-1
!       NN-2 (hn116) 7.8ppm, (), could ovlp hn59
!NOTES 4D CN: plane overlaps K55, so any NOEs from the CN could be to K55hn





!Gln 50
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 237 113 22
!NOTES 4D CN: close to D23 in H and N, baseline troulbes at N=11, h=515-525





!Glu 51
!INTER

!AMB
!art? assign (segid="sbm1" and resid X and name hb?) (segid="sbm1" and resid 51 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid X and name hb?) (segid="sbm2" and resid 51 and name hn) 1.8 0 4.2
!       {vw, 2.79, 2, 0, ncn}, X= N37hb1, N38hb2, F76hb2 - dont like any

!NOTES 3D NOESY: noesy100- 184 90 36
!       NN-2 (hn59) 7.71ppm, (6), 144 ovlps hn[25]H25 nn[27]
!       beta-N-1 (hn88) 1.9ppm, (), could ovlp beta, beta and beta-1 carbons also overlap





!Val 52
!INTER
!amb assign (segid="sbm1" and resid 71 and name hb*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 71 and name hb*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 3.2
!       {g', w, 2.13, 4, 3.9}, wk cfilt but 52hb at 2.13 also

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm2" and resid 52 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm1" and resid 52 and name hg1*) 1.8 0 4.2
!       {g', vw, 1.26, 3, vw cfilt 1.27}

!AMB

!NOTES 3D NOESY: noesy100- 365 168 34





!Val 53
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 387 178 32
!       beta-N-1 (hn2.0) 2.0ppm, (10/2),could ovlp beta, ovlps in Carbon as well




!Asp 54
!INTER

!AMB
!art? assign (segid="sbm1" and resid 76 and name he*) (segid="sbm1" and resid 54 and name hn) 1.8 0 6.6
!art? assign (segid="sbm2" and resid 76 and name he*) (segid="sbm2" and resid 54 and name hn) 1.8 0 6.6
!       {vw, 7.30, 7*, 2.4}, shoulder of bigger peak

!NOTES 3D NOESY: noesy100- 227 108 31
!       V52 alpha-N-2 (hn34) 3.66ppm, (9/2), 293 could ovlp an-4
!       Q50 alpha-N-4 (hn88) 3.66ppm, (9/2), 293 could ovlp an-2
!NOTES 4D CN: close to O1 in D1





!Lys 55
!INTER

!AMB
!amb assign (segid="sbm1" and resid X and name ha) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid X and name ha) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 4.23, 3, 0, cn} , X= A6,A9,E21,N37 ha's

!amb assign (segid="sbm1" and resid B and name hb2) (segid="sbm1" and resid 55 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid B and name hb2) (segid="sbm2" and resid 55 and name hn) 1.8 0 3.2
!       {w, 1.65, 4, 0} , B= K28hb2, K33hb2 ??

!NOTES 3D NOESY: noesy100- 302 141 31
!NOTES 4D CN: plane overlaps E49, so NOEs from 4D CN could be to E49 instead





!Val 56
!INTER

!AMB
!amb/DL assign (segid="sbm1" and resid 48 and name hd*) (segid="sbm1" and resid 56 and name hg?*) 1.8 0 3.2
!amb/DL assign (segid="sbm2" and resid 48 and name hd*) (segid="sbm2" and resid 56 and name hg?*) 1.8 0 3.2
!       {w, 1.42, 6, 2.5} inter?

!amb assign (segid="sbm1" and resid ? and name hb1) (segid="sbm1" and resid 56 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb1) (segid="sbm2" and resid 56 and name hg2*) 1.8 0 3.2
!       {w, 3.19, 3, 1.5}

!art? assign (segid="sbm1" and resid X and name ha) (segid="sbm1" and resid 56 and name hn) 1.8 0 3.2
!art? assign (segid="sbm2" and resid X and name ha) (segid="sbm2" and resid 56 and name hn) 1.8 0 3.2
!       {w, 4.67, 3, 0, ncn}, X= N38, H90 ha's; 2 ctrs in 4D 6 in 3D go with 3; but dont like either

!NOTES 3D NOESY: noesy100- 278 131 27
!       E58 NN+2 (hn39) 8.27ppm, (), could ovlp nn
!       V52 alpha-N-4 (hn34) 3.66ppm, (10/2), ~293, could ovlp ha





!Met 57
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 256 ~121 37
!       E58 NN (hn39) 8.27ppm, (>10/2), ~123 ovlps hn19
!       V56 beta-N-1 (hn80) 2.33ppm, (10/2), ovlps hb2 in H and C




!Glu 58
!INTER


!AMB
!amb assign (segid="sbm1" and resid ? and name hb2) (segid="sbm1" and resid 58 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb2) (segid="sbm2" and resid 58 and name hn) 1.8 0 3.2
!       {w, 1.67, 5, 1, ncn} 

!art? assign (segid="sbm1" and resid ? and name hn) (segid="sbm1" and resid 58 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name hn) (segid="sbm2" and resid 58 and name hn) 1.8 0 4.2
!       {vw, 7.44, 3*, 0, amb}, 88hn not see 8.27

!amb  assign (segid="sbm1" and resid Z and name hb*) (segid="sbm1" and resid 58 and name hn) 1.8 0 1.7
!amb  assign (segid="sbm2" and resid Z and name hb*) (segid="sbm2" and resid 58 and name hn) 1.8 0 1.7
!       {m, 2.22, 9, 1, ncn} , Z= V8, K29,E45 hb's - dont like any

!NOTES 3D NOESY: noesy100- 260 123 33
!NOTES 4D CN
!       M57 NN-1 (hn19) 8.30ppm, (), could ovlp hn39
!       T59 NN (hn18) 8.04ppm, (12), 132 could ovlp nn-2[80]





!Thr 59
!INTER

!AMB
!art? assign (segid="sbm1" and resid A and name h?) (segid="sbm1" and resid 59 and name hn) 1.8 0 ?
!art? assign (segid="sbm2" and resid A and name h?) (segid="sbm2" and resid 59 and name hn) 1.8 0 ?
!       {m, 1.65, 7, ?, ncn} , A=  A6hb*,A9hb*, 6 ctrs in 4D 8 in 3D go with 7 - dont like any

!NOTES 3D NOESY: noesy100- 281 132 37
!       NN-1 (hn39) 8.2ppm, (14), 123 could ovlp nn-2[19]
!       NN-2 (hn19) 8.3ppm, (14/2), could ovlp nn-1[39]






!Leu 60
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 298 140 29
!       D61 NN (hn20) 7.7ppm, (11), ovlps L60 hn[68]





!Asp 61
!INTER

!AMB
!art? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 61 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 61 and name hn) 1.8 0 4.2
!       {vw, 4.66/?, 4*, 0, amb}, could be SD or possibly noise fm carrier (4.68)

!art? assign (segid="sbm1" and resid Y and name h?) (segid="sbm1" and resid 61 and name hn) 1.8 0 1.5?
!art? assign (segid="sbm2" and resid Y and name h?) (segid="sbm2" and resid 61 and name hn) 1.8 0 1.5?
!       {m, 2.09/31.5, 6, 0, ncn} , Y= M0hb missing,E21hg,E46hg,E49hg; may not be in this plane - dont like any

!NOTES 3D NOESY: noesy100- 304 142 36
!       NN-1 (hn68) 7.81ppm, (25/3), could ovlp D61 hn20
!       NN (hn53) 7.78ppm, (25/3), could ovlp D61 hn20  





!Glu 62
!INTER

!AMB
!art? assign (segid="sbm1" and resid 38 and name ha) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 38 and name ha) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 4.66, 2, 0, cn}, 90ha also at 4.66, neither make sense-artifact at 1H carrier (4.66) ?

!art? assign (segid="sbm1" and resid 90 and name hb*) (segid="sbm1" and resid 62 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 90 and name hb*) (segid="sbm2" and resid 62 and name hn) 1.8 0 4.2
!       {vw, 3.17, 4*, 1.0, amb}

!amb assign (segid="sbm1" and resid Y and name hb?) (segid="sbm1" and resid 62 and name hn) 1.8 0 1.5?
!amb assign (segid="sbm2" and resid Y and name hb?) (segid="sbm2" and resid 62 and name hn) 1.8 0 1.5?
!       {m, 2.66, 8, ?, ncn}, Y= F14,Y17,D54,F70 hb's; C=39.82 - dont like any

!NOTES 3D NOESY: noesy100- 301 141 32
!       NN-1 (hn20) 7.74ppm, (), ovlps E62 hn53
!       NN-2 (hn68) 7.81ppm, (), ovlps E62  hn53





!Asp 63
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 350 162 34 
!       E62 NN-1 (hn53) 7.79ppm, (14/2), 141 could ovlp nn-2[20]
!       D61 NN-2 (hn20) 7.74ppm, (14/2), 141 could ovlp nn-1[53]





!Gly 64
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 290 136 49
!       G66 NN+2 (hn4) 8.09ppm, (), could ovlp nn





!Asp 65
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 274 129 38
!       NN (hn4) 8.09ppm, (24/2), could ovlp hn16 





!Gly 66
!INTER

!AMB
!amb assign (segid="sbm1" and resid ? and name hb) (segid="sbm1" and resid 66 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name hb) (segid="sbm2" and resid 66 and name hn) 1.8 0 4.2
!       {vw, 2.13-16, 3ov, 1.0} 62hb* 2.11, 58hb* 2.13, 49hg1/b1 2.13, or 32hb1 2.16

!NOTES 3D NOESY: noesy100- 274 129 47
!       D65 NN-1 (hn16) 8.09ppm, (), ovlps hn4





!Glu 67
!INTER

!AMB
!SD? assign (segid="sbm1" and resid ? and name ha) (segid="sbm1" and resid 67 and name hn) 1.8 0 ? 
!SD? assign (segid="sbm2" and resid ? and name ha) (segid="sbm2" and resid 67 and name hn) 1.8 0 ? 
!       {vw, 5.37-40, ~8*, 0, amb} 26ha or 69ha - both seem too far away

!NOTES 3D NOESY: noesy100- 241 115 33
!       D65 NN-2 (hn16) 8.09ppm, (), could ovlp nn-1





!Cys 68
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 164 82 31
!       X/Y= R20hg1,hg2 not in 4D NOESY, also observed for G66
!NOTES 4D CN
!       K26ha 4 ctrs in 4D 9* in 3D go with 2
!       K28ha 6ctrs in 4D 3 in 3D go with 4





!Asp 69
!INTER

!AMB
!amb assign (segid="sbm1" and resid 88/14 and name he*/z?) (segid="sbm1" and resid 69 and name hn) 1.8 0 ?
!amb assign (segid="sbm2" and resid 88/14 and name he*/z?) (segid="sbm2" and resid 69 and name hn) 1.8 0 ?
!       {vw, 7.33, 5*, 2.4} F14 7.30, F71 he21 7.32 but looks too far as does 76 ring (~7.27 and ~7.32)

!? assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 69 and name hn) 1.8 0 4.2
!? assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 69 and name hn) 1.8 0 4.2
!       {vw, 5.48, 3*, 0} unassigned peak

!NOTES 3D NOESY: noesy100- 233 111 27





!Phe 70  
!INTER
!assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm2" and resid 70 and name hn) 1.8 0 4.2
!assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm1" and resid 70 and name hn) 1.8 0 4.2
!       {vw, 0.59, 3*} 82hg2*-71hn assigned so could be SD?
!for test_rama3 structures (10): Average=7.145 Angtroms, stand. dev.=0.6799, min= 5.731, max= 7.841

!AMB {DJW removed}  

!NOTES 3D NOESY: noesy100- 181 89 32





!Gln 71
!INTER
assign (segid="sbm1" and resid 82 and name hg2*) (segid="sbm2" and resid 71 and name hn) 1.8 0 3.2
assign (segid="sbm2" and resid 82 and name hg2*) (segid="sbm1" and resid 71 and name hn) 1.8 0 3.2
!       {w, 0.59, 3} 82hg2*, 36hd*, 35d1*, or 27hd** ???
!for test_rama3: Average=6.007 Angtroms, stand. dev.=0.4205, min= 5.1, max= 6.743

!amb assign (segid="sbm1" and resid 88 and name he*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 88 and name he*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!       {vw, 7.14, 4*, amb} could be F70hz 7.12, F14he* and F73he* 7.11

!AMB
!amb assign (segid="sbm1" and resid 70/73 and name he/d*) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 70/73 and name he/d*) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {vw, 6.92, 8*, 2.4} 73hd* closer in CS, and 73hd* at 6.92 for 73h

!? assign (segid="sbm1" and resid 39 and name ha) (segid="sbm1" and resid 71 and name hn) 1.8 0 4.2
!? assign (segid="sbm2" and resid 39 and name ha) (segid="sbm2" and resid 71 and name hn) 1.8 0 4.2
!       {vw, 4.83, 5*, 0, ncn}

!NOTES 3D NOESY: noesy100- 288 135 35
!       D69 NN-2 (hn78) 8.58ppm, (4/2), 110 could ovlp nn+2
!       F73 NN+2 (hn72) 8.62ppm, (4/2), 110 could ovlp nn-2





!Glu 72
!INTER

!AMB

!NOTES 3D NOESY: noesy100- 254 121 28
!       M74 NN+2 (hn32) 8.00ppm, () could ovlp nn-1





!Phe 73
!INTER

!AMB 

!NOTES 3D NOESY: noesy100- 229 110 29
!       Q71 NN-2 (hn28) 7.93ppm, (), could ovlp nn
!NOTES 4D CN: close to O1 in D1 so intensity greatly attenuated





!Met 74
!INTER
!amb/R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 4.2
!amb/R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 4.2
!       {w, 0.92, >12ovlp, 4.4, wk cfilt at 1.00}

assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 74 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 74 and name he*) 1.8 0 1.5
!       {m, 2.06, 13, 3.0, md cfilt}    med as both intra and inter
! Dist over 10 (test_rama3) strucs intra: Average=5.324 Angtroms, stand. dev.=0.4607, min= 4.231, max= 6.081
! Dist over 10 (test_rama3) strucs inter: Average=5.691 Angtroms, stand. dev.=0.7689, min= 4.542, max= 6.957

assign (segid="sbm1" and resid 10 and name hd*) (segid="sbm2" and resid 74 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 10 and name hd*) (segid="sbm1" and resid 74 and name he*) 1.8 0 2.4
!       {mw, 1.00, 16, 4.4, med cfilt?} mw b/c some intra contribution from model

assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
!       {w, 3.90, 3, 2.5, wk cfilt 3.99}

!AMB
!amb/DL assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 74 and name hn) 1.8 0 4.2
!amb/DL assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 74 and name hn) 1.8 0 4.2
!       {vw, 0.78, 3*, 2.9, amb}, probably 77hg1* at 0.77

!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
!       {w, 7.38/130.0, 3, no cfilt}
        
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 74 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 74 and name he*) 1.8 0 3.2
!       {w, 7.09/131.6, 2, 1.5, no cfilt}, 73hz, 14he*, 88h?

!NOTES 3D NOESY: noesy100- 282 133 34
!       F76 NN+2 (hn23) 7.99ppm, (), could ovlp M74 hn32





!Ala 75

!INTER
!amb assign (segid="sbm1" and resid 78 and name hb*) (segid="sbm2" and resid 75 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 78 and name hb*) (segid="sbm1" and resid 75 and name hn) 1.8 0 3.2
!       {w, 3.66-8?, 6ov?, 1.0}

!AMB
!?!assign (segid="sbm1" and resid 14 and name hz) (segid="sbm1" and resid 75 and name hb*) 1.8 0 4.2
!?!assign (segid="sbm2" and resid 14 and name hz) (segid="sbm2" and resid 75 and name hb*) 1.8 0 4.2
!       {vw, 7.24, 1, 1.5, 4d} lloks far on model but could be

!art? assign (segid="sbm1" and resid 53 and name hg2*) (segid="sbm1" and resid 75 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 53 and name hg2*) (segid="sbm2" and resid 75 and name hn) 1.8 0 4.2
!       {vw, 0.91, 2*, 1.5, amb}

!amb assign (segid="sbm1" and resid  and name h) (segid="sbm1" and resid 75 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h) (segid="sbm2" and resid 75 and name hn) 1.8 0 ? 
!       {vw, 7.33, 6*, , amb} 14hz 7.30, 76h? 7.32, 71he21 7.32, 88h ring? 7.33

!NOTES 3D NOESY: noesy100- 294 138 22
!       M74 NN-1 (hn32) 8.00ppm, (14/2), 133 ovlps nn
!       F76 NN (hn23) 7.99ppm, (14/2), 133 ovlps nn-1





!Phe 76
!INTER

!AMB
!amb assign (segid="sbm1" and resid 79 and name hg*) (segid="sbm1" and resid 76 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 79 and name hg*) (segid="sbm2" and resid 76 and name hn) 1.8 0 4.2
!       {vw, 2.52, 7*, 1.0, amb} could be inter?

!NOTES 3D NOESY: noesy100- 283 133 35
!       ha vw in 3D NOESY and 10 ctrs in 4D go with 5 ctrs





!Val 77

!INTER
!amb assign (segid="sbm1" and resid 3 and name hg) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 3 and name hg) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 4.2
!       {vw, 1.49, 3, 1.5, amb, wk cfilt}       amb 980108 off in CS for 3hg

assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 2.4
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 2.4
!       {mw, 0.92, 11ov?, 4.4, med cfilt}

!amb/R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 3.2
!       {w, 0.65, 8, 4.4, amb} off in CS for 3hd2* or 40hd2*, 40hd2* may contribute

assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 0.71/26.8, 7, 4.4, amb, wk cfilt}

!amb/R assign (segid="sbm1" and resid 3 and name hd*) (segid="sbm2" and resid 77 and name hg2*) 1.8 0 3.2
!amb/R assign (segid="sbm2" and resid 3 and name hd*) (segid="sbm1" and resid 77 and name hg2*) 1.8 0 3.2
!       {w, 0.92, 7, 4.4, amb, wk cfilt}

assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 77 and name hg1*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 77 and name hg1*) 1.8 0 1.5
!       {m, 2.06, ~12, 3.0, med cfilt}

!AMB
!art/SD? assign (segid="sbm1" and resid 10 and name ha) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!art/SD? assign (segid="sbm2" and resid 10 and name ha) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 4.12, 9*, 0, cn} 10 looks too far

!art? assign (segid="sbm1" and resid 10 and name hb*) (segid="sbm1" and resid 77 and name hn) 1.8 0 4.2
!art? assign (segid="sbm2" and resid 10 and name hb*) (segid="sbm2" and resid 77 and name hn) 1.8 0 4.2
!       {vw, 2.49, 3*, 1.0} 10hb* looks too far

!NOTES 3D NOESY: noesy100- 244 116 35
!       A75 NN-2 (hn87) 7.8ppm, (5/2), 139 could ovlp nn+2 
!       M79 NN+2 (hn79) 7.8ppm, (5/2), 139 could ovlp nn-2





!Ser 78
!INTER
!AMB
!amb assign (segid="sbm1" and resid x and name h) (segid="sbm1" and resid 78 and name hn) 1.8 0 4.7
!amb assign (segid="sbm2" and resid x and name h) (segid="sbm2" and resid 78 and name hn) 1.8 0 4.7
!       {w, 0.83, 4, , cn} 0.83/24.18 in 4Dcn: nothing matches well, V53hg2, I47hg, L44hd; 
!       1 ctr in 4D 8 ctrs in 3D go with 4 - dont like any

!NOTES 3D NOESY: noesy100- 228 109 32
!       M79 NN (hn79) 7.85ppm, (12), 139 could ovlp nn+2





!Met 79
!INTER
assign (segid="sbm1" and resid 71 and name he2#) (segid="sbm2" and resid 79 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 71 and name he2#) (segid="sbm1" and resid 79 and name hn) 1.8 0 4.2
!       {vw, 7.32, 8*, 0} 71he21, 88h?, 45hn, 76h?, 17d*, 14hz ??
!       {vw, 6.70, 3*, 0} 17he*, 41hn, or 71he22 ??

!amb assign (segid="sbm1" and resid 75 and name hb*) (segid="sbm2" and resid 79 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 75 and name hb*) (segid="sbm1" and resid 79 and name hn) 1.8 0 3.2
!       {w, 1.21, 5, 1.5, amb} could have intra contirbution

!AMB
!amb assign (segid="sbm1" and resid ? and name h?) (segid="sbm1" and resid 79 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid ? and name h?) (segid="sbm2" and resid 79 and name he*) 1.8 0 4.2
!       {vw, 0.93/24.1, 2, 3.0} 53hg2* not see 79he*

!NOTES 3D NOESY: noesy100- 297 139 27
!       V80 NN (hn22) 7.80ppm, (25/2), ~139 could ovlp M79 hn79





!Val 80
!INTER

!AMB
!art? assign (segid="sbm1" and resid 43 and name hd*) (segid="sbm1" and resid 80 and name hg2*) 1.8 0 8.6
!art? assign (segid="sbm2" and resid 43 and name hd*) (segid="sbm2" and resid 80 and name hg2*) 1.8 0 8.6
!       {vw, 7.17, 1, 4.4}

!NOTES 3D NOESY: noesy100- 298 139 36
!       M79 NN-1 (hn79) ppm, (22/2), ~139 ovlps V80 hn22
!       T81 NN+2 (hn) ppm, (), could ovlp hn22
!NOTES 4D CN: M79 an-1 could also be R20, F88





!Thr 81
!INTER
assign (segid="sbm1" and resid 7 and name he*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 7 and name he*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 1.5
!       {m, 2.06, >10, 3.0, med cfilt}

!amb assign (segid="sbm1" and resid 7 and name hb*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 7 and name hb*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 2.06, 5, wk cfilt}  amb b/c 8hg1 close to 81hg2 in CS and maxes in other plane

!amb assign (segid="sbm1" and resid 8 and name ha) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name ha) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 3.48, 6, 1.5, NO cfilt?}    amb b/c 8hg1 close to 81hg2 in CS

!amb assign (segid="sbm1" and resid 8 and name hb) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hb) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w?, 2.13, 13, 1.5, wk cfilt}   amb - off in 1H ppm for V8

!amb assign (segid="sbm1" and resid 8 and name hg2*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 8 and name hg2*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w?, 1.21, ~15 max other plane} cfilt at 1.23   amb b/c 8hg1 close to 81hg2 in CS

assign (segid="sbm1" and resid 11 and name hd*) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 3.2
assign (segid="sbm2" and resid 11 and name hd*) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 3.2
!       {w, 0.07, 9, no cfilt?} amb b/c 8hg1 close to 81hg2 in CS

!AMB
!amb assign (segid="sbm1" and resid 53/8 and name hg?*) (segid="sbm2" and resid 81 and name hn) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 53/8 and name hg?*) (segid="sbm1" and resid 81 and name hn) 1.8 0 4.2
!       {vw, 0.96, 8&3, 1.5, cn} looks real in 4D at 0.96/21.4

!amb/art? assign (segid="sbm1" and resid 73 and name hz) (segid="sbm2" and resid 81 and name hg2*) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 73 and name hz) (segid="sbm1" and resid 81 and name hg2*) 1.8 0 4.2
!       {vw, 7.02, 1, 1.5}

!NOTES 3D NOESY: noesy100- ~270 ~127 38 
!       V80 NN-1 (hn22) 7.80ppm, (10/3), ~139 could ovlp nn and nn-2
!       T82 NN (hn111) 7.87ppm, (10/3), ~139 could ovlp nn-1/-2
!       M79 NN-2 (hn79) 7.83ppm, (10/3), ~139 could ovlp nn and nn-1
!NOTES 4D CN
!       V80 aN-1 (hn22) and V77 aN-4 (hn29) 3.4ppm, ovlp @ C=67.23; could also be I11 or V53
!       S78an-3 could also be S41ha,hb or I47hb





!Thr 82
!INTER
!amb/art assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 4.2
!amb/art assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 4.2
!       {vw, 6.17, 2ovlp, 4.4, cfilt at 6.30}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm2" and resid 82 and name hg2*) 1.8 0 1.5
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm1" and resid 82 and name hg2*) 1.8 0 1.5
!       {m, 6.31, 8, 3.9, cfilt at 6.34}

!AMB

!NOTES 3D NOESY: noesy100- 293 137 45
!       there was some uncertainty about the assignment of ha and hb however a unique
!               noe was observed for A83 to 3.79,68.38 consistent with the current 
!               assignment of the ha and hb for T82
!       M79 aN-3 (hn79) 3.96ppm, vw(9), ~282 could ovlp an-4; strgr at 8.6ppm 
!       S78 aN-4 (hn49) 3.96ppm, vw(9), ~282 could ovlp an-3; strgr at 8.6ppm
!vw pk 100ms NOESY looks like two peaks 7.88/7.86




!Ala 83
!INTER

!AMB
!inter?!assign (segid="sbm1" and resid 6 and name hb*) (segid="sbm1" and resid 83 and name hb*) 1.8 0 1.5
!inter?!assign (segid="sbm2" and resid 6 and name hb*) (segid="sbm2" and resid 83 and name hb*) 1.8 0 1.5
!       {m?, 1.56, >15, 3.0}


!NOTES 3D NOESY: noesy100- 347 160 29
!       ha dispersive in 3D NOESY; hb 17 ctrs in both expts so 9 ctrs used for ha





!Cys 84
!INTER






!His 85?  
!INTER

!AMB
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid 85 and name hn)
!assign (segid="sbm2" and resid  and name hn) (segid="sbm2" and resid 85 and name hn)
!       NN+2 (hn122) 8.61ppm, vw(), ~110
 
!(nh- 8.35ppm) hn119
!       seems to be multiple 8.35, 8.34, 8.33
!       nn region differs a little between 100 and 200 ms
!
!noesy100- ~254 ~121 48
!alpha?-  3.68 ppm () ~292 ovlps has[3], could be 3.8 instead 
!beta1-   2.16 ppm () 348 ovlps peak from G22(hn3)
!beta2-   1.89 ppm () 358 ovlps peak from G22





!Glu 86?
!INTER
!AMB
!(nh- 8.01ppm) hn107 dispersive amide in 100ms close to E91 in 1H and 15N
!noesy100- 281 ~132 20
!alpha-  4.36 ppm () missing in NOESY, present in TOCSY
!beta1-  2.22 ppm vw(8) 346 close to negative peak
!beta2-  1.86 ppm (4) 359
!gamma1-  2.57 ppm vw(9) 340
!gamma2-  2.38 ppm vw(6) 333 close to negative peak






!Phe 87
!INTER
!amb assign (segid="sbm1" and resid 14 and name hb*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 14 and name hb*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
!       {w, 2.71, 4}

assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
!       {w, 6.24, 5}

!amb assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
!       {w, 3.24, 4}

assign (segid="sbm1" and resid 70 and name hb*) (segid="sbm2" and resid 87 and name he*) 1.8 0 3.2
assign (segid="sbm2" and resid 70 and name hb*) (segid="sbm1" and resid 87 and name he*) 1.8 0 3.2
!       {w, 2.61, 4}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 4.2
!       {w, 6.31, 3}

assign (segid="sbm1" and resid 70 and name hd*) (segid="sbm2" and resid 87 and name he*) 1.8 0 2.4
assign (segid="sbm2" and resid 70 and name hd*) (segid="sbm1" and resid 87 and name he*) 1.8 0 2.4
!       {mw, 6.33, 6}

assign (segid="sbm1" and resid 70 and name he*) (segid="sbm2" and resid 87 and name hd*) 1.8 0 4.2
assign (segid="sbm2" and resid 70 and name he*) (segid="sbm1" and resid 87 and name hd*) 1.8 0 4.2
!       {w, 6.95, 3}

!amb/sani assign (segid="sbm1" and resid 71 and name ha) (segid="sbm2" and resid 87 and name he*) 1.8 0 4.2
!amb/sani assign (segid="sbm2" and resid 71 and name ha) (segid="sbm1" and resid 87 and name he*) 1.8 0 4.2
!       {vw, 3.55, 2}

!AMB
!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name hn) (segid="sbm2" and resid 87 and name hn)
!       NONE NN+2 (hn) ppm, (),

!assign (segid="sbm1" and resid  and name hn) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name hn) (segid="sbm2" and resid 87 and name hn)
!       NONE NN-2 (hn) ppm, (),

!assign (segid="sbm1" and resid  and name ha) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name ha) (segid="sbm2" and resid 87 and name hn)
!       NONE alpha-N-1 (hn) ppm, (),

!assign (segid="sbm1" and resid  and name ha) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name ha) (segid="sbm2" and resid 87 and name hn)
!       NONE alpha-N-3 (hn) ppm, (),
 
!assign (segid="sbm1" and resid  and name ha) (segid="sbm1" and resid 87 and name hn)
!assign (segid="sbm2" and resid  and name ha) (segid="sbm2" and resid 87 and name hn)
!       NONE alpha-N-4 (hn) ppm, (), 

!(nh- 8.61ppm) hn122
!noesy100- 229 ~109 25 
!alpha-  3.96 ppm (4) 282
!beta1-  2.00 ppm (5) 354
!beta2-  1.86 ppm (5) 359 could ovpl b2n-1
!??in tocsy- 1.56 ppm (3)
!





!Phe 88
!INTER
assign (segid="sbm1" and resid 11 and name hg2*) (segid="sbm2" and resid 88 and name hn) 1.8 0 4.2
assign (segid="sbm2" and resid 11 and name hg2*) (segid="sbm1" and resid 88 and name hn) 1.8 0 4.2
!       {vw, 0.15, 4*, amb}

assign (segid="sbm1" and resid 14 and name hd*) (segid="sbm2" and resid 88 and name he*) 1.8 0 1.5
assign (segid="sbm2" and resid 14 and name hd*) (segid="sbm1" and resid 88 and name he*) 1.8 0 1.5
!       {m, 6.27, ~10, 2Droe, amb}

!amb assign (segid="sbm1" and resid 25 and name hb*) (segid="sbm2" and resid 88 and name he*) 1.8 0 4.2
!amb assign (segid="sbm2" and resid 25 and name hb*) (segid="sbm1" and resid 88 and name he*) 1.8 0 4.2
!       {vw, 3.25, 2, 2Droe, amb}

assign (segid="sbm1" and resid 70 and name he*) (segid="sbm2" and resid 88 and name he*) 1.8 0 2.5
assign (segid="sbm2" and resid 70 and name he*) (segid="sbm1" and resid 88 and name he*) 1.8 0 2.5
!       {s, 6.96, >10, 2Droe, amb therefore lower category, DJW}

!amb assign (segid="sbm1" and resid 74 and name he*) (segid="sbm2" and resid 88 and name he*) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 74 and name he*) (segid="sbm1" and resid 88 and name he*) 1.8 0 3.2
!       {w, 1.64, ~3, 2Droe, 3.9, amb}

!NOTES 3D NOESY: noesy100- 329 ~153 40
!       E89 NN (hn60) 7.57ppm, (~6), ~149 ovlps F88 hn5





!Glu 89
!INTER

!AMB
!amb/art? assign (segid="sbm1" and resid 37 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 37 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 2.68, 4*, 1.0, amb}

!amb/art? assign (segid="sbm1" and resid 61 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 61 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 4.2
!       {vw, 2.65, 4*, 1.0, amb}

!amb assign (segid="sbm1" and resid ? and name hb1) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid ? and name hb1) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w?, 1.94/31.5, 8, 0, cn} 33hb1 1.94/32.3, 5bhb* 1.92/32.3, 55hb* 1.97/31.3, 91hb1 2.00/30.9

!amb assign (segid="sbm1" and resid 58 and name hb*) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 58 and name hb*) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 2.13/29.2, 7, 1, cn}

!amb assign (segid="sbm1" and resid 62 and name ha) (segid="sbm1" and resid 89 and name hn) 1.8 0 3.2
!amb assign (segid="sbm2" and resid 62 and name ha) (segid="sbm2" and resid 89 and name hn) 1.8 0 3.2
!       {w, 4.17/58.5, 7, 0, cn} 55ha 4.15/58.6 plus others

!amb assign (segid="sbm1" and resid  and name h) (segid="sbm1" and resid 89 and name hn) 1.8 0 ? 
!amb assign (segid="sbm2" and resid  and name h) (segid="sbm2" and resid 89 and name hn) 1.8 0 ? 
!       {vw, 4.45, 5*, }

!NOTES 3D NOESY: noesy100-320 149 31  
 




!His 90 
!INTER

!AMB
!amb/art? assign (segid="sbm1" and resid 40 and name hd*) (segid="sbm1" and resid 90 and name hn) 1.8 0 4.2
!amb/art? assign (segid="sbm2" and resid 40 and name hd*) (segid="sbm2" and resid 90 and name hn) 1.8 0 4.2
!       {vw, 0.94, 8*, 2.9} viol for 32hd2* and 40hd1*, probably artifact

!NOTES 3D NOESY: noesy100- 274 129 32
!       ha dispersive in 3D, stronger in 4D E91 NN (hn90) ppm, (17/2), ~129 could ovlp H90 hn114





!Glu 91
!INTER

!AMB

!NOTES 3D NOESY
!       noesy100- 273 129 20
!       H90 NN-1 (hn114) 8.0ppm, (), could ovlp E91 hn90
!NOTES 4D CN
!       H90ha 13 ctrs in 4D close to H2O in 3D go with 6 ctrs

! Below I include an updated Talos constraint file. It
! should define things quite a bit better, especially for the
! 2d binding loop, which shows remarkably homology with the
! conformation of the 4th Ca site in CaM complexed with Ca2+ and
! peptide.  Do you know if there's an X-ray for either apo-
! of Ca-calbindin D9K? If yes, I'll get teh shifts from 
! Chazin and we'll add it to Talos, which should really clean
! up the pseudo EF-hand.
! Cheers,
! Ad
! PS don't overtighten these restraints (<10 kcal/rad^2).

!S1 ave phi = -97.6 +/-24.2
assign (segid="sbm1" and resid 0 and name c)
       (segid="sbm1" and resid 1 and name n)
       (segid="sbm1" and resid 1 and name ca)
       (segid="sbm1" and resid 1 and name c) 1  -97.6 36.2 2 
assign (segid="sbm2" and resid 0 and name c)
       (segid="sbm2" and resid 1 and name n)
       (segid="sbm2" and resid 1 and name ca)
       (segid="sbm2" and resid 1 and name c) 1  -97.6 36.2 2 

!S1 ave psi = 143.0 +/- 20.0    excl one low value
assign (segid="sbm1" and resid 1 and name n)
       (segid="sbm1" and resid 1 and name ca)
       (segid="sbm1" and resid 1 and name c)
       (segid="sbm1" and resid 2 and name n) 1  143.0 30.0 2 
assign (segid="sbm2" and resid 1 and name n)
       (segid="sbm2" and resid 1 and name ca)
       (segid="sbm2" and resid 1 and name c)
       (segid="sbm2" and resid 2 and name n) 1  143.0 30.0 2 


!E2 , ave phi = -48.60, phi std = 37.53 excl pos phi
assign (segid="sbm1" and resid 1 and name c)
       (segid="sbm1" and resid 2 and name n)
       (segid="sbm1" and resid 2 and name ca)
       (segid="sbm1" and resid 2 and name c) 1  -58.60 15.06 2 
assign (segid="sbm2" and resid 1 and name c)
       (segid="sbm2" and resid 2 and name n)
       (segid="sbm2" and resid 2 and name ca)
       (segid="sbm2" and resid 2 and name c) 1  -58.60 15.06 2 

!E2 , ave psi = -29.02, psi std = 29.59
assign (segid="sbm1" and resid 2 and name n)
       (segid="sbm1" and resid 2 and name ca)
       (segid="sbm1" and resid 2 and name c)
       (segid="sbm1" and resid 3 and name n) 1  -5.02 25.17 2 
assign (segid="sbm2" and resid 2 and name n)
       (segid="sbm2" and resid 2 and name ca)
       (segid="sbm2" and resid 2 and name c)
       (segid="sbm2" and resid 3 and name n) 1  -5.02 25.17 2 
!one (+) phi, but 1JCH = (147.1+145.6)/2
!adjusted based on NOEs 5/22/98 it used to be -39 plus/minus 59

!L3 , ave phi = -65.23, phi std = 6.19
assign (segid="sbm1" and resid 2 and name c)
       (segid="sbm1" and resid 3 and name n)
       (segid="sbm1" and resid 3 and name ca)
       (segid="sbm1" and resid 3 and name c) 1  -65.23 8.39 2 
assign (segid="sbm2" and resid 2 and name c)
       (segid="sbm2" and resid 3 and name n)
       (segid="sbm2" and resid 3 and name ca)
       (segid="sbm2" and resid 3 and name c) 1  -65.23 8.39 2 

!L3 , ave psi = -41.14, psi std = 6.94
assign (segid="sbm1" and resid 3 and name n)
       (segid="sbm1" and resid 3 and name ca)
       (segid="sbm1" and resid 3 and name c)
       (segid="sbm1" and resid 4 and name n) 1  -41.14 10.89 2 
assign (segid="sbm2" and resid 3 and name n)
       (segid="sbm2" and resid 3 and name ca)
       (segid="sbm2" and resid 3 and name c)
       (segid="sbm2" and resid 4 and name n) 1  -41.14 10.89 2 



!E4 , ave phi = -60.51, phi std = 6.77
assign (segid="sbm1" and resid 3 and name c)
       (segid="sbm1" and resid 4 and name n)
       (segid="sbm1" and resid 4 and name ca)
       (segid="sbm1" and resid 4 and name c) 1  -60.51 8.55 2 
assign (segid="sbm2" and resid 3 and name c)
       (segid="sbm2" and resid 4 and name n)
       (segid="sbm2" and resid 4 and name ca)
       (segid="sbm2" and resid 4 and name c) 1  -60.51 8.55 2 

!E4 , ave psi = -43.10, psi std = 2.85
assign (segid="sbm1" and resid 4 and name n)
       (segid="sbm1" and resid 4 and name ca)
       (segid="sbm1" and resid 4 and name c)
       (segid="sbm1" and resid 5 and name n) 1  -43.10 4.71 2 
assign (segid="sbm2" and resid 4 and name n)
       (segid="sbm2" and resid 4 and name ca)
       (segid="sbm2" and resid 4 and name c)
       (segid="sbm2" and resid 5 and name n) 1  -43.10 4.71 2 



!K5 , ave phi = -59.26, phi std = 6.79
assign (segid="sbm1" and resid 4 and name c)
       (segid="sbm1" and resid 5 and name n)
       (segid="sbm1" and resid 5 and name ca)
       (segid="sbm1" and resid 5 and name c) 1  -59.26 9.58 2 
assign (segid="sbm2" and resid 4 and name c)
       (segid="sbm2" and resid 5 and name n)
       (segid="sbm2" and resid 5 and name ca)
       (segid="sbm2" and resid 5 and name c) 1  -59.26 9.58 2 

!K5 , ave psi = -38.83, psi std = 6.43
assign (segid="sbm1" and resid 5 and name n)
       (segid="sbm1" and resid 5 and name ca)
       (segid="sbm1" and resid 5 and name c)
       (segid="sbm1" and resid 6 and name n) 1  -38.83 8.86 2 
assign (segid="sbm2" and resid 5 and name n)
       (segid="sbm2" and resid 5 and name ca)
       (segid="sbm2" and resid 5 and name c)
       (segid="sbm2" and resid 6 and name n) 1  -38.83 8.86 2 



!A6 , ave phi = -62.99, phi std = 6.05
assign (segid="sbm1" and resid 5 and name c)
       (segid="sbm1" and resid 6 and name n)
       (segid="sbm1" and resid 6 and name ca)
       (segid="sbm1" and resid 6 and name c) 1  -62.99 7.09 2 
assign (segid="sbm2" and resid 5 and name c)
       (segid="sbm2" and resid 6 and name n)
       (segid="sbm2" and resid 6 and name ca)
       (segid="sbm2" and resid 6 and name c) 1  -62.99 7.09 2 

!A6 , ave psi = -41.65, psi std = 8.92
assign (segid="sbm1" and resid 6 and name n)
       (segid="sbm1" and resid 6 and name ca)
       (segid="sbm1" and resid 6 and name c)
       (segid="sbm1" and resid 7 and name n) 1  -41.65 10.84 2 
assign (segid="sbm2" and resid 6 and name n)
       (segid="sbm2" and resid 6 and name ca)
       (segid="sbm2" and resid 6 and name c)
       (segid="sbm2" and resid 7 and name n) 1  -41.65 10.84 2 



!M7 , ave phi = -67.48, phi std = 3.22
assign (segid="sbm1" and resid 6 and name c)
       (segid="sbm1" and resid 7 and name n)
       (segid="sbm1" and resid 7 and name ca)
       (segid="sbm1" and resid 7 and name c) 1  -67.48 4.43 2 
assign (segid="sbm2" and resid 6 and name c)
       (segid="sbm2" and resid 7 and name n)
       (segid="sbm2" and resid 7 and name ca)
       (segid="sbm2" and resid 7 and name c) 1  -67.48 4.43 2 

!M7 , ave psi = -36.44, psi std = 6.48
assign (segid="sbm1" and resid 7 and name n)
       (segid="sbm1" and resid 7 and name ca)
       (segid="sbm1" and resid 7 and name c)
       (segid="sbm1" and resid 8 and name n) 1  -36.44 8.96 2 
assign (segid="sbm2" and resid 7 and name n)
       (segid="sbm2" and resid 7 and name ca)
       (segid="sbm2" and resid 7 and name c)
       (segid="sbm2" and resid 8 and name n) 1  -36.44 8.96 2 



!V8 , ave phi = -64.37, phi std = 3.83
assign (segid="sbm1" and resid 7 and name c)
       (segid="sbm1" and resid 8 and name n)
       (segid="sbm1" and resid 8 and name ca)
       (segid="sbm1" and resid 8 and name c) 1  -64.37 4.67 2 
assign (segid="sbm2" and resid 7 and name c)
       (segid="sbm2" and resid 8 and name n)
       (segid="sbm2" and resid 8 and name ca)
       (segid="sbm2" and resid 8 and name c) 1  -64.37 4.67 2 

!V8 , ave psi = -45.25, psi std = 6.97
assign (segid="sbm1" and resid 8 and name n)
       (segid="sbm1" and resid 8 and name ca)
       (segid="sbm1" and resid 8 and name c)
       (segid="sbm1" and resid 9 and name n) 1  -45.25 9.94 2 
assign (segid="sbm2" and resid 8 and name n)
       (segid="sbm2" and resid 8 and name ca)
       (segid="sbm2" and resid 8 and name c)
       (segid="sbm2" and resid 9 and name n) 1  -45.25 9.94 2 



!A9 , ave phi = -62.21, phi std = 4.15
assign (segid="sbm1" and resid 8 and name c)
       (segid="sbm1" and resid 9 and name n)
       (segid="sbm1" and resid 9 and name ca)
       (segid="sbm1" and resid 9 and name c) 1  -62.21 5.29 2 
assign (segid="sbm2" and resid 8 and name c)
       (segid="sbm2" and resid 9 and name n)
       (segid="sbm2" and resid 9 and name ca)
       (segid="sbm2" and resid 9 and name c) 1  -62.21 5.29 2 

!A9 , ave psi = -37.03, psi std = 6.72
assign (segid="sbm1" and resid 9 and name n)
       (segid="sbm1" and resid 9 and name ca)
       (segid="sbm1" and resid 9 and name c)
       (segid="sbm1" and resid 10 and name n) 1  -37.03 9.44 2 
assign (segid="sbm2" and resid 9 and name n)
       (segid="sbm2" and resid 9 and name ca)
       (segid="sbm2" and resid 9 and name c)
       (segid="sbm2" and resid 10 and name n) 1  -37.03 9.44 2 



!L10, ave phi = -63.21, phi std = 3.31
assign (segid="sbm1" and resid 9 and name c)
       (segid="sbm1" and resid 10 and name n)
       (segid="sbm1" and resid 10 and name ca)
       (segid="sbm1" and resid 10 and name c) 1  -63.21 4.62 2 
assign (segid="sbm2" and resid 9 and name c)
       (segid="sbm2" and resid 10 and name n)
       (segid="sbm2" and resid 10 and name ca)
       (segid="sbm2" and resid 10 and name c) 1  -63.21 4.62 2 

!L10, ave psi = -44.77, psi std = 6.36
assign (segid="sbm1" and resid 10 and name n)
       (segid="sbm1" and resid 10 and name ca)
       (segid="sbm1" and resid 10 and name c)
       (segid="sbm1" and resid 11 and name n) 1  -44.77 8.72 2 
assign (segid="sbm2" and resid 10 and name n)
       (segid="sbm2" and resid 10 and name ca)
       (segid="sbm2" and resid 10 and name c)
       (segid="sbm2" and resid 11 and name n) 1  -44.77 8.72 2 



!I11, ave phi = -63.22, phi std = 4.94
assign (segid="sbm1" and resid 10 and name c)
       (segid="sbm1" and resid 11 and name n)
       (segid="sbm1" and resid 11 and name ca)
       (segid="sbm1" and resid 11 and name c) 1  -63.22 6.89 2 
assign (segid="sbm2" and resid 10 and name c)
       (segid="sbm2" and resid 11 and name n)
       (segid="sbm2" and resid 11 and name ca)
       (segid="sbm2" and resid 11 and name c) 1  -63.22 6.89 2 

!I11, ave psi = -44.79, psi std = 8.11
assign (segid="sbm1" and resid 11 and name n)
       (segid="sbm1" and resid 11 and name ca)
       (segid="sbm1" and resid 11 and name c)
       (segid="sbm1" and resid 12 and name n) 1  -44.79 10.22 2 
assign (segid="sbm2" and resid 11 and name n)
       (segid="sbm2" and resid 11 and name ca)
       (segid="sbm2" and resid 11 and name c)
       (segid="sbm2" and resid 12 and name n) 1  -44.79 10.22 2 



!D12, ave phi = -59.70, phi std = 6.27
assign (segid="sbm1" and resid 11 and name c)
       (segid="sbm1" and resid 12 and name n)
       (segid="sbm1" and resid 12 and name ca)
       (segid="sbm1" and resid 12 and name c) 1  -59.70 8.55 2 
assign (segid="sbm2" and resid 11 and name c)
       (segid="sbm2" and resid 12 and name n)
       (segid="sbm2" and resid 12 and name ca)
       (segid="sbm2" and resid 12 and name c) 1  -59.70 8.55 2 

!D12, ave psi = -47.32, psi std = 5.46
assign (segid="sbm1" and resid 12 and name n)
       (segid="sbm1" and resid 12 and name ca)
       (segid="sbm1" and resid 12 and name c)
       (segid="sbm1" and resid 13 and name n) 1  -47.32 7.92 2 
assign (segid="sbm2" and resid 12 and name n)
       (segid="sbm2" and resid 12 and name ca)
       (segid="sbm2" and resid 12 and name c)
       (segid="sbm2" and resid 13 and name n) 1  -47.32 7.92 2 



!V13, ave phi = -65.97, phi std = 4.27
assign (segid="sbm1" and resid 12 and name c)
       (segid="sbm1" and resid 13 and name n)
       (segid="sbm1" and resid 13 and name ca)
       (segid="sbm1" and resid 13 and name c) 1  -65.97 5.55 2 
assign (segid="sbm2" and resid 12 and name c)
       (segid="sbm2" and resid 13 and name n)
       (segid="sbm2" and resid 13 and name ca)
       (segid="sbm2" and resid 13 and name c) 1  -65.97 5.55 2 

!V13, ave psi = -44.19, psi std = 5.88
assign (segid="sbm1" and resid 13 and name n)
       (segid="sbm1" and resid 13 and name ca)
       (segid="sbm1" and resid 13 and name c)
       (segid="sbm1" and resid 14 and name n) 1  -44.19 8.76 2 
assign (segid="sbm2" and resid 13 and name n)
       (segid="sbm2" and resid 13 and name ca)
       (segid="sbm2" and resid 13 and name c)
       (segid="sbm2" and resid 14 and name n) 1  -44.19 8.76 2 



!F14, ave phi = -62.01, phi std = 7.36
assign (segid="sbm1" and resid 13 and name c)
       (segid="sbm1" and resid 14 and name n)
       (segid="sbm1" and resid 14 and name ca)
       (segid="sbm1" and resid 14 and name c) 1  -62.01 10.72 2 
assign (segid="sbm2" and resid 13 and name c)
       (segid="sbm2" and resid 14 and name n)
       (segid="sbm2" and resid 14 and name ca)
       (segid="sbm2" and resid 14 and name c) 1  -62.01 10.72 2 

!F14, ave psi = -43.08, psi std = 4.11
assign (segid="sbm1" and resid 14 and name n)
       (segid="sbm1" and resid 14 and name ca)
       (segid="sbm1" and resid 14 and name c)
       (segid="sbm1" and resid 15 and name n) 1  -43.08 7.22 2 
assign (segid="sbm2" and resid 14 and name n)
       (segid="sbm2" and resid 14 and name ca)
       (segid="sbm2" and resid 14 and name c)
       (segid="sbm2" and resid 15 and name n) 1  -43.08 7.22 2 



!H15, ave phi = -70.69, phi std = 10.56
assign (segid="sbm1" and resid 14 and name c)
       (segid="sbm1" and resid 15 and name n)
       (segid="sbm1" and resid 15 and name ca)
       (segid="sbm1" and resid 15 and name c) 1  -70.69 15.11 2 
assign (segid="sbm2" and resid 14 and name c)
       (segid="sbm2" and resid 15 and name n)
       (segid="sbm2" and resid 15 and name ca)
       (segid="sbm2" and resid 15 and name c) 1  -70.69 15.11 2 

!H15, ave psi = -44.09, psi std = 10.40
assign (segid="sbm1" and resid 15 and name n)
       (segid="sbm1" and resid 15 and name ca)
       (segid="sbm1" and resid 15 and name c)
       (segid="sbm1" and resid 16 and name n) 1  -44.09 15.80 2 
assign (segid="sbm2" and resid 15 and name n)
       (segid="sbm2" and resid 15 and name ca)
       (segid="sbm2" and resid 15 and name c)
       (segid="sbm2" and resid 16 and name n) 1  -44.09 15.80 2 



!Q16, ave phi = -63.10, phi std = 4.76
assign (segid="sbm1" and resid 15 and name c)
       (segid="sbm1" and resid 16 and name n)
       (segid="sbm1" and resid 16 and name ca)
       (segid="sbm1" and resid 16 and name c) 1  -63.10 6.53 2 
assign (segid="sbm2" and resid 15 and name c)
       (segid="sbm2" and resid 16 and name n)
       (segid="sbm2" and resid 16 and name ca)
       (segid="sbm2" and resid 16 and name c) 1  -63.10 6.53 2 

!Q16, ave psi = -38.73, psi std = 4.42
assign (segid="sbm1" and resid 16 and name n)
       (segid="sbm1" and resid 16 and name ca)
       (segid="sbm1" and resid 16 and name c)
       (segid="sbm1" and resid 17 and name n) 1  -38.73 5.84 2 
assign (segid="sbm2" and resid 16 and name n)
       (segid="sbm2" and resid 16 and name ca)
       (segid="sbm2" and resid 16 and name c)
       (segid="sbm2" and resid 17 and name n) 1  -38.73 5.84 2 



!Y17, ave phi = -65.57, phi std = 7.57
assign (segid="sbm1" and resid 16 and name c)
       (segid="sbm1" and resid 17 and name n)
       (segid="sbm1" and resid 17 and name ca)
       (segid="sbm1" and resid 17 and name c) 1  -65.57 12.14 2 
assign (segid="sbm2" and resid 16 and name c)
       (segid="sbm2" and resid 17 and name n)
       (segid="sbm2" and resid 17 and name ca)
       (segid="sbm2" and resid 17 and name c) 1  -65.57 12.14 2 

!Y17, ave psi = -43.59, psi std = 7.70
assign (segid="sbm1" and resid 17 and name n)
       (segid="sbm1" and resid 17 and name ca)
       (segid="sbm1" and resid 17 and name c)
       (segid="sbm1" and resid 18 and name n) 1  -43.59 10.41 2 
assign (segid="sbm2" and resid 17 and name n)
       (segid="sbm2" and resid 17 and name ca)
       (segid="sbm2" and resid 17 and name c)
       (segid="sbm2" and resid 18 and name n) 1  -43.59 10.41 2 



!S18, ave phi = -58.29, phi std = 7.33
assign (segid="sbm1" and resid 17 and name c)
       (segid="sbm1" and resid 18 and name n)
       (segid="sbm1" and resid 18 and name ca)
       (segid="sbm1" and resid 18 and name c) 50   -90  10  2!   -58.29 14.66 2 
assign (segid="sbm2" and resid 17 and name c)
       (segid="sbm2" and resid 18 and name n)
       (segid="sbm2" and resid 18 and name ca)
       (segid="sbm2" and resid 18 and name c) 50   -90  10   2!   -58.29 14.66 2 

!S18, ave psi = -20.58, psi std = 54.16
!       ave = -37.5 +/- 4.5 w/o one + value, include it 980316 - ACD
assign (segid="sbm1" and resid 18 and name n)
       (segid="sbm1" and resid 18 and name ca)
       (segid="sbm1" and resid 18 and name c)
       (segid="sbm1" and resid 19 and name n) 50  51  10  2  !-37.5 9.0 2 
assign (segid="sbm2" and resid 18 and name n)
       (segid="sbm2" and resid 18 and name ca)
       (segid="sbm2" and resid 18 and name c)
       (segid="sbm2" and resid 19 and name n) 50  51  10  2   !-37.5 9.0 2 



!G19, ave phi = -27.83, phi std = 93.02
assign (segid="sbm1" and resid 18 and name c)
       (segid="sbm1" and resid 19 and name n)
       (segid="sbm1" and resid 19 and name ca)
       (segid="sbm1" and resid 19 and name c) 1  -80 40 2 
assign (segid="sbm2" and resid 18 and name c)
       (segid="sbm2" and resid 19 and name n)
       (segid="sbm2" and resid 19 and name ca)
       (segid="sbm2" and resid 19 and name c) 1  -80 40 2
!based on apo-CaM N-terminal hands 

!G19, ave psi = -44.02, psi std = 50.97
assign (segid="sbm1" and resid 19 and name n)
       (segid="sbm1" and resid 19 and name ca)
       (segid="sbm1" and resid 19 and name c)
       (segid="sbm1" and resid 20 and name n) 1  -10 10 2 
assign (segid="sbm2" and resid 19 and name n)
       (segid="sbm2" and resid 19 and name ca)
       (segid="sbm2" and resid 19 and name c)
       (segid="sbm2" and resid 20 and name n) 1  -10 10 2 
!based on apo-CaM (also see apo-calb)


!R20, ave phi = -51.24, phi std = 39.13
assign (segid="sbm1" and resid 19 and name c)
       (segid="sbm1" and resid 20 and name n)
       (segid="sbm1" and resid 20 and name ca)
       (segid="sbm1" and resid 20 and name c) 1  -66 10 2 
assign (segid="sbm2" and resid 19 and name c)
       (segid="sbm2" and resid 20 and name n)
       (segid="sbm2" and resid 20 and name ca)
       (segid="sbm2" and resid 20 and name c) 1  -66 10 2 
!one (+) phi but 1JCH=147.0 (raised and narrowed limit based on apo-calbindin) 

!R20, ave psi = -30.82, psi std = 26.72
assign (segid="sbm1" and resid 20 and name n)
       (segid="sbm1" and resid 20 and name ca)
       (segid="sbm1" and resid 20 and name c)
       (segid="sbm1" and resid 21 and name n) 1  -40.82 8.45 2 
assign (segid="sbm2" and resid 20 and name n)
       (segid="sbm2" and resid 20 and name ca)
       (segid="sbm2" and resid 20 and name c)
       (segid="sbm2" and resid 21 and name n) 1  -40.82 8.45 2 
!one (+) psi


!E21, ave phi = -115.48, phi std = 28.87
!ave = -100 +/- 17.6 if exclude 3 paired with excluded psi
assign (segid="sbm1" and resid 20 and name c)
       (segid="sbm1" and resid 21 and name n)
       (segid="sbm1" and resid 21 and name ca)
       (segid="sbm1" and resid 21 and name c) 1  -115.48 28.8 2 
assign (segid="sbm2" and resid 20 and name c)
       (segid="sbm2" and resid 21 and name n)
       (segid="sbm2" and resid 21 and name ca)
       (segid="sbm2" and resid 21 and name c) 1  -115.48 28.8 2 

!E21, ave psi = 41.76, psi std = 79.01 PROBABLY PSI ~0 (ABX)
!       ave = -6.68 +/- 12.8 if exclude 3 large + values
assign (segid="sbm1" and resid 21 and name n)
       (segid="sbm1" and resid 21 and name ca)
       (segid="sbm1" and resid 21 and name c)
       (segid="sbm1" and resid 22 and name n) 1  -6.68 26.0 2 
assign (segid="sbm2" and resid 21 and name n)
       (segid="sbm2" and resid 21 and name ca)
       (segid="sbm2" and resid 21 and name c)
       (segid="sbm2" and resid 22 and name n) 1  -6.68 26.0 2 
!broad range of psi


!G22, ave phi = 42.64, phi std = 72.17 TENTATIVE (ABX)
assign (segid="sbm1" and resid 21 and name c)
       (segid="sbm1" and resid 22 and name n)
       (segid="sbm1" and resid 22 and name ca)
       (segid="sbm1" and resid 22 and name c) 1 42.64 14.00 2 
assign (segid="sbm2" and resid 21 and name c)
       (segid="sbm2" and resid 22 and name n)
       (segid="sbm2" and resid 22 and name ca)
       (segid="sbm2" and resid 22 and name c) 1 42.64 14.00 2 
! changed range to 20 from 14.35 980312 ACD; changed back, DJW

!G22, ave psi = -61.10, psi std = 97.08
assign (segid="sbm1" and resid 22 and name n)
       (segid="sbm1" and resid 22 and name ca)
       (segid="sbm1" and resid 22 and name c)
       (segid="sbm1" and resid 23 and name n) 1  17  10.2  2  !-61.10 194.16 2 
assign (segid="sbm2" and resid 22 and name n)
       (segid="sbm2" and resid 22 and name ca)
       (segid="sbm2" and resid 22 and name c)
       (segid="sbm2" and resid 23 and name n) 1  17  10.2  2  !-61.10 194.16 2 
!broad range both phi and psi; put in 17 based on CaM DJW


!D23, ave phi = -76.97, phi std = 17.48
assign (segid="sbm1" and resid 22 and name c)
       (segid="sbm1" and resid 23 and name n)
       (segid="sbm1" and resid 23 and name ca)
       (segid="sbm1" and resid 23 and name c) 1  -76.97 20.96 2 
assign (segid="sbm2" and resid 22 and name c)
       (segid="sbm2" and resid 23 and name n)
       (segid="sbm2" and resid 23 and name ca)
       (segid="sbm2" and resid 23 and name c) 1  -76.97 20.96 2 

!D23, ave psi = 75.82, psi std = 77.21
!assign (segid="sbm1" and resid 23 and name n)
!       (segid="sbm1" and resid 23 and name ca)
!       (segid="sbm1" and resid 23 and name c)
!       (segid="sbm1" and resid 24 and name n) 1  120.00 60.00 2 
!assign (segid="sbm2" and resid 23 and name n)
!       (segid="sbm2" and resid 23 and name ca)
!       (segid="sbm2" and resid 23 and name c)
!       (segid="sbm2" and resid 24 and name n) 1  120.00 60.00 2 

!Add in constraint based on 4D NOE 5/22/98

!K24, ave phi = -74.98, phi std = 8.77
assign (segid="sbm1" and resid 23 and name c)
       (segid="sbm1" and resid 24 and name n)
       (segid="sbm1" and resid 24 and name ca)
       (segid="sbm1" and resid 24 and name c) 1  -74.98 12.54 2 
assign (segid="sbm2" and resid 23 and name c)
       (segid="sbm2" and resid 24 and name n)
       (segid="sbm2" and resid 24 and name ca)
       (segid="sbm2" and resid 24 and name c) 1  -74.98 12.54 2 
!changed to -64 since HNHA=3.3 or -50 phi

!K24, ave psi = 44.35, psi std = 78.97
assign (segid="sbm1" and resid 24 and name n)
       (segid="sbm1" and resid 24 and name ca)
       (segid="sbm1" and resid 24 and name c)
       (segid="sbm1" and resid 25 and name n) 1  110.00 70.00 2 
assign (segid="sbm2" and resid 24 and name n)
       (segid="sbm2" and resid 24 and name ca)
       (segid="sbm2" and resid 24 and name c)
       (segid="sbm2" and resid 25 and name n) 1  110.00 70.00 2 

!too broad; insert psi based on 4D NOEs 5/22/98; allow it to go down
!to 40 from talos, but don't let it go above 180 based on NOEs  


!H25, ave phi = -91.54, phi std = 16.18
assign (segid="sbm1" and resid 24 and name c)
       (segid="sbm1" and resid 25 and name n)
       (segid="sbm1" and resid 25 and name ca)
       (segid="sbm1" and resid 25 and name c) 1  -115.54 15.36 2 
assign (segid="sbm2" and resid 24 and name c)
       (segid="sbm2" and resid 25 and name n)
       (segid="sbm2" and resid 25 and name ca)
       (segid="sbm2" and resid 25 and name c) 1  -115.54 15.36 2 
!based on HNHA J=10.25 DJW 6/6/98

!H25, ave psi = 54.93, psi std = 85.88
assign (segid="sbm1" and resid 25 and name n)
       (segid="sbm1" and resid 25 and name ca
       (segid="sbm1" and resid 25 and name c) 1 60 20 2
       (segid="sbm1" and resid 26 and name n) 1  60.00
assign (segid="sbm2" and resid 25 and name n)
       (segid="sbm2" and resid 25 and name ca))
       (segid="sbm2" and resid 25 and name n) 1 60 20 2
       (segid="sbm2" and resid 26 and name n) 1  60.00 30.00 2 

!too broad; restraint based on NOEs 5/22/98 (narrowed range based on calbindin struct) 


!K26, ave phi = -128.19, phi std = 12.64
assign (segid="sbm1" and resid 25 and name c)
       (segid="sbm1" and resid 26 and name n)
       (segid="sbm1" and resid 26 and name ca)
       (segid="sbm1" and resid 26 and name c) 1  -128.19 12.28 2 
assign (segid="sbm2" and resid 25 and name c)
       (segid="sbm2" and resid 26 and name n)
       (segid="sbm2" and resid 26 and name ca)
       (segid="sbm2" and resid 26 and name c) 1  -128.19 12.28 2 

!K26, ave psi = 147.64, psi std = 15.83
assign (segid="sbm1" and resid 26 and name n)
       (segid="sbm1" and resid 26 and name ca)
       (segid="sbm1" and resid 26 and name c)
       (segid="sbm1" and resid 27 and name n) 1  147.64 15.66 2 
assign (segid="sbm2" and resid 26 and name n)
       (segid="sbm2" and resid 26 and name ca)
       (segid="sbm2" and resid 26 and name c)
       (segid="sbm2" and resid 27 and name n) 1  147.64 15.66 2 



!L27, ave phi = -119.05, phi std = 13.84
assign (segid="sbm1" and resid 26 and name c)
       (segid="sbm1" and resid 27 and name n)
       (segid="sbm1" and resid 27 and name ca)
       (segid="sbm1" and resid 27 and name c) 1  -119.05 13.69 2 
assign (segid="sbm2" and resid 26 and name c)
       (segid="sbm2" and resid 27 and name n)
       (segid="sbm2" and resid 27 and name ca)
       (segid="sbm2" and resid 27 and name c) 1  -119.05 13.69 2 

!L27, ave psi = 140.09, psi std = 15.48
assign (segid="sbm1" and resid 27 and name n)
       (segid="sbm1" and resid 27 and name ca)
       (segid="sbm1" and resid 27 and name c)
       (segid="sbm1" and resid 28 and name n) 1  140.09 15.96 2 
assign (segid="sbm2" and resid 27 and name n)
       (segid="sbm2" and resid 27 and name ca)
       (segid="sbm2" and resid 27 and name c)
       (segid="sbm2" and resid 28 and name n) 1  140.09 15.96 2 



!K28, ave phi = -99.35, phi std = 26.64
assign (segid="sbm1" and resid 27 and name c)
       (segid="sbm1" and resid 28 and name n)
       (segid="sbm1" and resid 28 and name ca)
       (segid="sbm1" and resid 28 and name c) 1  -99.35 26.28 2 
assign (segid="sbm2" and resid 27 and name c)
       (segid="sbm2" and resid 28 and name n)
       (segid="sbm2" and resid 28 and name ca)
       (segid="sbm2" and resid 28 and name c) 1  -99.35 26.28 2 

!K28, ave psi = 129.96, psi std = 50.64
assign (segid="sbm1" and resid 28 and name n)
       (segid="sbm1" and resid 28 and name ca)
       (segid="sbm1" and resid 28 and name c)
       (segid="sbm1" and resid 29 and name n) 1  129.96 25.28 2 
assign (segid="sbm2" and resid 28 and name n)
       (segid="sbm2" and resid 28 and name ca)
       (segid="sbm2" and resid 28 and name c)
       (segid="sbm2" and resid 29 and name n) 1  129.96 25.28 2 
!modified based on NOEs 5/22/98


!K29, ave phi = -61.87, phi std = 4.44
assign (segid="sbm1" and resid 28 and name c)
       (segid="sbm1" and resid 29 and name n)
       (segid="sbm1" and resid 29 and name ca)
       (segid="sbm1" and resid 29 and name c) 1  -61.87 5.87 2 
assign (segid="sbm2" and resid 28 and name c)
       (segid="sbm2" and resid 29 and name n)
       (segid="sbm2" and resid 29 and name ca)
       (segid="sbm2" and resid 29 and name c) 1  -61.87 5.87 2 

!K29, ave psi = -38.36, psi std = 5.92
assign (segid="sbm1" and resid 29 and name n)
       (segid="sbm1" and resid 29 and name ca)
       (segid="sbm1" and resid 29 and name c)
       (segid="sbm1" and resid 30 and name n) 1   -38.36 10.5  2 
assign (segid="sbm2" and resid 29 and name n)
       (segid="sbm2" and resid 29 and name ca)
       (segid="sbm2" and resid 29 and name c)
       (segid="sbm2" and resid 30 and name n) 1   -38.36 10.5  2 

!helix does not match NOEs here; therefore opened this angle up; 5/22/98
!go back to using talos constraint 6/3/98

!S30, ave phi = -62.38, phi std = 5.69
assign (segid="sbm1" and resid 29 and name c)
       (segid="sbm1" and resid 30 and name n)
       (segid="sbm1" and resid 30 and name ca)
       (segid="sbm1" and resid 30 and name c) 1  -62.38 6.39 2 
assign (segid="sbm2" and resid 29 and name c)
       (segid="sbm2" and resid 30 and name n)
       (segid="sbm2" and resid 30 and name ca)
       (segid="sbm2" and resid 30 and name c) 1  -62.38 6.39 2 

!S30, ave psi = -35.99, psi std = 6.08
assign (segid="sbm1" and resid 30 and name n)
       (segid="sbm1" and resid 30 and name ca)
       (segid="sbm1" and resid 30 and name c)
       (segid="sbm1" and resid 31 and name n) 1  -35.99 8.16 2 
assign (segid="sbm2" and resid 30 and name n)
       (segid="sbm2" and resid 30 and name ca)
       (segid="sbm2" and resid 30 and name c)
       (segid="sbm2" and resid 31 and name n) 1  -35.99 8.16 2 



!E31, ave phi = -62.73, phi std = 7.11
assign (segid="sbm1" and resid 30 and name c)
       (segid="sbm1" and resid 31 and name n)
       (segid="sbm1" and resid 31 and name ca)
       (segid="sbm1" and resid 31 and name c) 1  -62.73 14.11 2 
assign (segid="sbm2" and resid 30 and name c)
       (segid="sbm2" and resid 31 and name n)
       (segid="sbm2" and resid 31 and name ca)
       (segid="sbm2" and resid 31 and name c) 1  -62.73 14.11 2 

!E31, ave psi = -41.84, psi std = 6.76
assign (segid="sbm1" and resid 31 and name n)
       (segid="sbm1" and resid 31 and name ca)
       (segid="sbm1" and resid 31 and name c)
       (segid="sbm1" and resid 32 and name n) 1  -41.84 6.52 2 
assign (segid="sbm2" and resid 31 and name n)
       (segid="sbm2" and resid 31 and name ca)
       (segid="sbm2" and resid 31 and name c)
       (segid="sbm2" and resid 32 and name n) 1  -41.84 6.52 2 



!L32, ave phi = -65.76, phi std = 6.71
assign (segid="sbm1" and resid 31 and name c)
       (segid="sbm1" and resid 32 and name n)
       (segid="sbm1" and resid 32 and name ca)
       (segid="sbm1" and resid 32 and name c) 1  -65.76 10.42 2 
assign (segid="sbm2" and resid 31 and name c)
       (segid="sbm2" and resid 32 and name n)
       (segid="sbm2" and resid 32 and name ca)
       (segid="sbm2" and resid 32 and name c) 1  -65.76 10.42 2 

!L32, ave psi = -36.90, psi std = 7.69
assign (segid="sbm1" and resid 32 and name n)
       (segid="sbm1" and resid 32 and name ca)
       (segid="sbm1" and resid 32 and name c)
       (segid="sbm1" and resid 33 and name n) 1  -36.90 10.38 2 
assign (segid="sbm2" and resid 32 and name n)
       (segid="sbm2" and resid 32 and name ca)
       (segid="sbm2" and resid 32 and name c)
       (segid="sbm2" and resid 33 and name n) 1  -36.90 10.38 2 



!K33, ave phi = -60.08, phi std = 5.59
assign (segid="sbm1" and resid 32 and name c)
       (segid="sbm1" and resid 33 and name n)
       (segid="sbm1" and resid 33 and name ca)
       (segid="sbm1" and resid 33 and name c) 1  -60.08 8.18 2 
assign (segid="sbm2" and resid 32 and name c)
       (segid="sbm2" and resid 33 and name n)
       (segid="sbm2" and resid 33 and name ca)
       (segid="sbm2" and resid 33 and name c) 1  -60.08 8.18 2 

!K33, ave psi = -43.33, psi std = 5.05
assign (segid="sbm1" and resid 33 and name n)
       (segid="sbm1" and resid 33 and name ca)
       (segid="sbm1" and resid 33 and name c)
       (segid="sbm1" and resid 34 and name n) 1  -43.33 7.11 2 
assign (segid="sbm2" and resid 33 and name n)
       (segid="sbm2" and resid 33 and name ca)
       (segid="sbm2" and resid 33 and name c)
       (segid="sbm2" and resid 34 and name n) 1  -43.33 7.11 2 



!E34, ave phi = -63.16, phi std = 3.78
assign (segid="sbm1" and resid 33 and name c)
       (segid="sbm1" and resid 34 and name n)
       (segid="sbm1" and resid 34 and name ca)
       (segid="sbm1" and resid 34 and name c) 1  -63.16 5.57 2 
assign (segid="sbm2" and resid 33 and name c)
       (segid="sbm2" and resid 34 and name n)
       (segid="sbm2" and resid 34 and name ca)
       (segid="sbm2" and resid 34 and name c) 1  -63.16 5.57 2 

!E34, ave psi = -42.05, psi std = 7.58
assign (segid="sbm1" and resid 34 and name n)
       (segid="sbm1" and resid 34 and name ca)
       (segid="sbm1" and resid 34 and name c)
       (segid="sbm1" and resid 35 and name n) 1  -42.05 10.17 2 
assign (segid="sbm2" and resid 34 and name n)
       (segid="sbm2" and resid 34 and name ca)
       (segid="sbm2" and resid 34 and name c)
       (segid="sbm2" and resid 35 and name n) 1  -42.05 10.17 2 


!L35, ave phi = -63.02, phi std = 3.02
assign (segid="sbm1" and resid 34 and name c)
       (segid="sbm1" and resid 35 and name n)
       (segid="sbm1" and resid 35 and name ca)
       (segid="sbm1" and resid 35 and name c) 1  -63.02 4.04 2 
assign (segid="sbm2" and resid 34 and name c)
       (segid="sbm2" and resid 35 and name n)
       (segid="sbm2" and resid 35 and name ca)
       (segid="sbm2" and resid 35 and name c) 1  -63.02 4.04 2 

!L35, ave psi = -46.59, psi std = 4.99
assign (segid="sbm1" and resid 35 and name n)
       (segid="sbm1" and resid 35 and name ca)
       (segid="sbm1" and resid 35 and name c)
       (segid="sbm1" and resid 36 and name n) 1  -46.59 6.98 2 
assign (segid="sbm2" and resid 35 and name n)
       (segid="sbm2" and resid 35 and name ca)
       (segid="sbm2" and resid 35 and name c)
       (segid="sbm2" and resid 36 and name n) 1  -46.59 6.98 2 



!I36, ave phi = -62.77, phi std = 5.16
assign (segid="sbm1" and resid 35 and name c)
       (segid="sbm1" and resid 36 and name n)
       (segid="sbm1" and resid 36 and name ca)
       (segid="sbm1" and resid 36 and name c) 1  -62.77 7.32 2 
assign (segid="sbm2" and resid 35 and name c)
       (segid="sbm2" and resid 36 and name n)
       (segid="sbm2" and resid 36 and name ca)
       (segid="sbm2" and resid 36 and name c) 1  -62.77 7.32 2 

!I36, ave psi = -44.64, psi std = 6.35
assign (segid="sbm1" and resid 36 and name n)
       (segid="sbm1" and resid 36 and name ca)
       (segid="sbm1" and resid 36 and name c)
       (segid="sbm1" and resid 37 and name n) 1  -44.64 8.69 2 
assign (segid="sbm2" and resid 36 and name n)
       (segid="sbm2" and resid 36 and name ca)
       (segid="sbm2" and resid 36 and name c)
       (segid="sbm2" and resid 37 and name n) 1  -44.64 8.69 2 



!N37, ave phi = -58.89, phi std = 6.83
assign (segid="sbm1" and resid 36 and name c)
       (segid="sbm1" and resid 37 and name n)
       (segid="sbm1" and resid 37 and name ca)
       (segid="sbm1" and resid 37 and name c) 1  -58.89 9.66 2 
assign (segid="sbm2" and resid 36 and name c)
       (segid="sbm2" and resid 37 and name n)
       (segid="sbm2" and resid 37 and name ca)
       (segid="sbm2" and resid 37 and name c) 1  -58.89 9.66 2 

!N37, ave psi = -40.33, psi std = 10.03
assign (segid="sbm1" and resid 37 and name n)
       (segid="sbm1" and resid 37 and name ca)
       (segid="sbm1" and resid 37 and name c)
       (segid="sbm1" and resid 38 and name n) 1  -40.33 15.06 2 
assign (segid="sbm2" and resid 37 and name n)
       (segid="sbm2" and resid 37 and name ca)
       (segid="sbm2" and resid 37 and name c)
       (segid="sbm2" and resid 38 and name n) 1  -40.33 15.06 2 



!N38, ave phi = -76.34, phi std = 22.25
assign (segid="sbm1" and resid 37 and name c)
       (segid="sbm1" and resid 38 and name n)
       (segid="sbm1" and resid 38 and name ca)
       (segid="sbm1" and resid 38 and name c) 1  -86.34 40.50 2 
assign (segid="sbm2" and resid 37 and name c)
       (segid="sbm2" and resid 38 and name n)
       (segid="sbm2" and resid 38 and name ca)
       (segid="sbm2" and resid 38 and name c) 1  -86.34 40.50 2 

!N38, ave psi = -29.62, psi std = 20.76
assign (segid="sbm1" and resid 38 and name n)
       (segid="sbm1" and resid 38 and name ca)
       (segid="sbm1" and resid 38 and name c)
       (segid="sbm1" and resid 39 and name n) 1  -29.62 31.52 2 
assign (segid="sbm2" and resid 38 and name n)
       (segid="sbm2" and resid 38 and name ca)
       (segid="sbm2" and resid 38 and name c)
       (segid="sbm2" and resid 39 and name n) 1  -29.62 31.52 2 



!E39, ave phi = -84.58, phi std = 21.19
assign (segid="sbm1" and resid 38 and name c)
       (segid="sbm1" and resid 39 and name n)
       (segid="sbm1" and resid 39 and name ca)
       (segid="sbm1" and resid 39 and name c) 1  -89.58 32.38 2 
assign (segid="sbm2" and resid 38 and name c)
       (segid="sbm2" and resid 39 and name n)
       (segid="sbm2" and resid 39 and name ca)
       (segid="sbm2" and resid 39 and name c) 1  -89.58 32.38 2 

!E39, ave psi = 14.52, psi std = 60.01
!       ave = -13.4 +/- 10.7 if exclude 2 large + values
!       structures falling in A/a in test32
assign (segid="sbm1" and resid 39 and name n)
       (segid="sbm1" and resid 39 and name ca)
       (segid="sbm1" and resid 39 and name c)
       (segid="sbm1" and resid 40 and name n) 1  -13.4 11.0 2 
assign (segid="sbm2" and resid 39 and name n)
       (segid="sbm2" and resid 39 and name ca)
       (segid="sbm2" and resid 39 and name c)
       (segid="sbm2" and resid 40 and name n) 1  -13.4 11.0 2 



!L40, ave phi = -86.80, phi std = 13.24
assign (segid="sbm1" and resid 39 and name c)
       (segid="sbm1" and resid 40 and name n)
       (segid="sbm1" and resid 40 and name ca)
       (segid="sbm1" and resid 40 and name c) 1  -90.80 26.49 2 
assign (segid="sbm2" and resid 39 and name c)
       (segid="sbm2" and resid 40 and name n)
       (segid="sbm2" and resid 40 and name ca)
       (segid="sbm2" and resid 40 and name c) 1  -90.80 26.49 2 

!L40, ave psi = 81.61, psi std = 58.76 (changed to 131.61 ABX)
assign (segid="sbm1" and resid 40 and name n)
       (segid="sbm1" and resid 40 and name ca)
       (segid="sbm1" and resid 40 and name c)
       (segid="sbm1" and resid 41 and name n) 1  60 90 2 
assign (segid="sbm2" and resid 40 and name n)
       (segid="sbm2" and resid 40 and name ca)
       (segid="sbm2" and resid 40 and name c)
       (segid="sbm2" and resid 41 and name n) 1  60 90 2 
!changed to 60 plus/minus 90 since no alpha-N seen in NOE- 5/22/98!



!S41, ave phi = -60.17, phi std = 6.52
assign (segid="sbm1" and resid 40 and name c)
       (segid="sbm1" and resid 41 and name n)
       (segid="sbm1" and resid 41 and name ca)
       (segid="sbm1" and resid 41 and name c) 1  -60.17 10.05 2 
assign (segid="sbm2" and resid 40 and name c)
       (segid="sbm2" and resid 41 and name n)
       (segid="sbm2" and resid 41 and name ca)
       (segid="sbm2" and resid 41 and name c) 1  -60.17 10.05 2 

!S41, ave psi = -44.29, psi std = 7.99
assign (segid="sbm1" and resid 41 and name n)
       (segid="sbm1" and resid 41 and name ca)
       (segid="sbm1" and resid 41 and name c)
       (segid="sbm1" and resid 42 and name n) 1  -44.29 15.98 2 
assign (segid="sbm2" and resid 41 and name n)
       (segid="sbm2" and resid 41 and name ca)
       (segid="sbm2" and resid 41 and name c)
       (segid="sbm2" and resid 42 and name n) 1  -44.29 15.98 2 



!H42, ave phi = -62.56, phi std = 5.69
assign (segid="sbm1" and resid 41 and name c)
       (segid="sbm1" and resid 42 and name n)
       (segid="sbm1" and resid 42 and name ca)
       (segid="sbm1" and resid 42 and name c) 1  -62.56 8.37 2 
assign (segid="sbm2" and resid 41 and name c)
       (segid="sbm2" and resid 42 and name n)
       (segid="sbm2" and resid 42 and name ca)
       (segid="sbm2" and resid 42 and name c) 1  -62.56 8.37 2 

!H42, ave psi = -38.31, psi std = 6.95
assign (segid="sbm1" and resid 42 and name n)
       (segid="sbm1" and resid 42 and name ca)
       (segid="sbm1" and resid 42 and name c)
       (segid="sbm1" and resid 43 and name n) 1  -38.31 10.89 2 
assign (segid="sbm2" and resid 42 and name n)
       (segid="sbm2" and resid 42 and name ca)
       (segid="sbm2" and resid 42 and name c)
       (segid="sbm2" and resid 43 and name n) 1  -38.31 10.89 2 



!F43, ave phi = -66.72, phi std = 8.71
assign (segid="sbm1" and resid 42 and name c)
       (segid="sbm1" and resid 43 and name n)
       (segid="sbm1" and resid 43 and name ca)
       (segid="sbm1" and resid 43 and name c) 1  -66.72 12.42 2 
assign (segid="sbm2" and resid 42 and name c)
       (segid="sbm2" and resid 43 and name n)
       (segid="sbm2" and resid 43 and name ca)
       (segid="sbm2" and resid 43 and name c) 1  -66.72 12.42 2 

!F43, ave psi = -30.44, psi std = 6.20
assign (segid="sbm1" and resid 43 and name n)
       (segid="sbm1" and resid 43 and name ca)
       (segid="sbm1" and resid 43 and name c)
       (segid="sbm1" and resid 44 and name n) 1  -30.44 12.40 2 
assign (segid="sbm2" and resid 43 and name n)
       (segid="sbm2" and resid 43 and name ca)
       (segid="sbm2" and resid 43 and name c)
       (segid="sbm2" and resid 44 and name n) 1  -30.44 12.40 2 



!L44, ave phi = -61.40, phi std = 8.51
assign (segid="sbm1" and resid 43 and name c)
       (segid="sbm1" and resid 44 and name n)
       (segid="sbm1" and resid 44 and name ca)
       (segid="sbm1" and resid 44 and name c) 1  -61.40 12.01 2 
assign (segid="sbm2" and resid 43 and name c)
       (segid="sbm2" and resid 44 and name n)
       (segid="sbm2" and resid 44 and name ca)
       (segid="sbm2" and resid 44 and name c) 1  -61.40 12.01 2 

!L44, ave psi = -32.70, psi std = 11.53
assign (segid="sbm1" and resid 44 and name n)
       (segid="sbm1" and resid 44 and name ca)
       (segid="sbm1" and resid 44 and name c)
       (segid="sbm1" and resid 45 and name n) 1  -32.70 15.06 2 
assign (segid="sbm2" and resid 44 and name n)
       (segid="sbm2" and resid 44 and name ca)
       (segid="sbm2" and resid 44 and name c)
       (segid="sbm2" and resid 45 and name n) 1  -32.70 15.06 2 



!E45, ave phi = -54.68, phi std = 40.02 ELIMINATE +PHI J=146 HZ
assign (segid="sbm1" and resid 44 and name c)
       (segid="sbm1" and resid 45 and name n)
       (segid="sbm1" and resid 45 and name ca)
       (segid="sbm1" and resid 45 and name c) 1  -68.68 14.05 2 
assign (segid="sbm2" and resid 44 and name c)
       (segid="sbm2" and resid 45 and name n)
       (segid="sbm2" and resid 45 and name ca)
       (segid="sbm2" and resid 45 and name c) 1  -68.68 14.05 2 

!E45, ave psi = -29.75, psi std = 23.24
assign (segid="sbm1" and resid 45 and name n)
       (segid="sbm1" and resid 45 and name ca)
       (segid="sbm1" and resid 45 and name c)
       (segid="sbm1" and resid 46 and name n) 1  -35.75 16.49 2 
assign (segid="sbm2" and resid 45 and name n)
       (segid="sbm2" and resid 45 and name ca)
       (segid="sbm2" and resid 45 and name c)
       (segid="sbm2" and resid 46 and name n) 1  -35.75 16.49 2 



!E46, ave phi = -100.29, phi std = 16.77
assign (segid="sbm1" and resid 45 and name c)
       (segid="sbm1" and resid 46 and name n)
       (segid="sbm1" and resid 46 and name ca)
       (segid="sbm1" and resid 46 and name c) 1  -100.29 23.53 2 
assign (segid="sbm2" and resid 45 and name c)
       (segid="sbm2" and resid 46 and name n)
       (segid="sbm2" and resid 46 and name ca)
       (segid="sbm2" and resid 46 and name c) 1  -100.29 23.53 2 

!E46, ave psi = 26.93, psi std = 58.44 LIKELY 0 +- 10 (ABX)
!       0.12 +/- 13.6 w/o 2 large + values - ACD
assign (segid="sbm1" and resid 46 and name n)
       (segid="sbm1" and resid 46 and name ca)
       (segid="sbm1" and resid 46 and name c)
       (segid="sbm1" and resid 47 and name n) 1  120 60.0 2 
assign (segid="sbm2" and resid 46 and name n)
       (segid="sbm2" and resid 46 and name ca)
       (segid="sbm2" and resid 46 and name c)
       (segid="sbm2" and resid 47 and name n) 1  120 60.0 2 
!too broad
!put in 120 plus/minus 60 based on NOEs 5/22/98

!I47, ave phi = -64.72, phi std = 48.26
assign (segid="sbm1" and resid 46 and name c)
       (segid="sbm1" and resid 47 and name n)
       (segid="sbm1" and resid 47 and name ca)
       (segid="sbm1" and resid 47 and name c) 1  -80.72 40.53 2 
assign (segid="sbm2" and resid 46 and name c)
       (segid="sbm2" and resid 47 and name n)
       (segid="sbm2" and resid 47 and name ca)
       (segid="sbm2" and resid 47 and name c) 1  -80.72 40.53 2 
!one (+) phi, 1JCH = 142.71

!I47, ave psi = 63.84, psi std = 81.46
!assign (segid="sbm1" and resid 47 and name n)
!       (segid="sbm1" and resid 47 and name ca)
!       (segid="sbm1" and resid 47 and name c)
!       (segid="sbm1" and resid 48 and name n) 1  63.84 162.92 2 
!assign (segid="sbm2" and resid 47 and name n)
!       (segid="sbm2" and resid 47 and name ca)
!       (segid="sbm2" and resid 47 and name c)
!       (segid="sbm2" and resid 48 and name n) 1  63.84 162.92 2 
!too broad both


!K48, ave phi = -85.91, phi std = 21.11
assign (segid="sbm1" and resid 47 and name c)
       (segid="sbm1" and resid 48 and name n)
       (segid="sbm1" and resid 48 and name ca)
       (segid="sbm1" and resid 48 and name c) 1  -120.91 35.22 2 
assign (segid="sbm2" and resid 47 and name c)
       (segid="sbm2" and resid 48 and name n)
       (segid="sbm2" and resid 48 and name ca)
       (segid="sbm2" and resid 48 and name c) 1  -120.91 35.22 2 
!change to -120 based on HNHA 5/22/98

!K48, ave psi = 19.07, psi std = 72.18
!       -24.6 +/- 21.2 w/o 3 large + values
!assign (segid="sbm1" and resid 48 and name n)
!       (segid="sbm1" and resid 48 and name ca)
!       (segid="sbm1" and resid 48 and name c)
!       (segid="sbm1" and resid 49 and name n) 1  74.6 105.4 2 
!assign (segid="sbm2" and resid 48 and name n)
!       (segid="sbm2" and resid 48 and name ca)
!       (segid="sbm2" and resid 48 and name c)
!       (segid="sbm2" and resid 49 and name n) 1  74.6 105.4 2 
!too broad


!E49, ave phi = -98.81, phi std = 19.41
!assign (segid="sbm1" and resid 48 and name c)
!       (segid="sbm1" and resid 49 and name n)
!       (segid="sbm1" and resid 49 and name ca)
!       (segid="sbm1" and resid 49 and name c) 1  -98.81 25.82 2 
!assign (segid="sbm2" and resid 48 and name c)
!       (segid="sbm2" and resid 49 and name n)
!       (segid="sbm2" and resid 49 and name ca)
!       (segid="sbm2" and resid 49 and name c) 1  -98.81 25.82 2 

!E49, ave psi = 91.14, psi std = 63.98
!assign (segid="sbm1" and resid 49 and name n)
!       (segid="sbm1" and resid 49 and name ca)
!       (segid="sbm1" and resid 49 and name c)
!       (segid="sbm1" and resid 50 and name n) 1  121.14 60 2 
!assign (segid="sbm2" and resid 49 and name n)
!       (segid="sbm2" and resid 49 and name ca)
!       (segid="sbm2" and resid 49 and name c)
!       (segid="sbm2" and resid 50 and name n) 1  121.14 60 2 
!too broad ; added based on NOEs 


!Q50, ave phi = -60.60, phi std = 8.55
assign (segid="sbm1" and resid 49 and name c)
       (segid="sbm1" and resid 50 and name n)
       (segid="sbm1" and resid 50 and name ca)
       (segid="sbm1" and resid 50 and name c) 1  -60.60 14.10 2 
assign (segid="sbm2" and resid 49 and name c)
       (segid="sbm2" and resid 50 and name n)
       (segid="sbm2" and resid 50 and name ca)
       (segid="sbm2" and resid 50 and name c) 1  -60.60 14.10 2 

!Q50, ave psi = -38.65, psi std = 9.89
assign (segid="sbm1" and resid 50 and name n)
       (segid="sbm1" and resid 50 and name ca)
       (segid="sbm1" and resid 50 and name c)
       (segid="sbm1" and resid 51 and name n) 1  -38.65 15.78 2 
assign (segid="sbm2" and resid 50 and name n)
       (segid="sbm2" and resid 50 and name ca)
       (segid="sbm2" and resid 50 and name c)
       (segid="sbm2" and resid 51 and name n) 1  -38.65 15.78 2 



!E51, ave phi = -61.77, phi std = 5.13
assign (segid="sbm1" and resid 50 and name c)
       (segid="sbm1" and resid 51 and name n)
       (segid="sbm1" and resid 51 and name ca)
       (segid="sbm1" and resid 51 and name c) 1  -61.77 7.26 2 
assign (segid="sbm2" and resid 50 and name c)
       (segid="sbm2" and resid 51 and name n)
       (segid="sbm2" and resid 51 and name ca)
       (segid="sbm2" and resid 51 and name c) 1  -61.77 7.26 2 

!E51, ave psi = -40.29, psi std = 5.01
assign (segid="sbm1" and resid 51 and name n)
       (segid="sbm1" and resid 51 and name ca)
       (segid="sbm1" and resid 51 and name c)
       (segid="sbm1" and resid 52 and name n) 1  -40.29 10.02 2 
assign (segid="sbm2" and resid 51 and name n)
       (segid="sbm2" and resid 51 and name ca)
       (segid="sbm2" and resid 51 and name c)
       (segid="sbm2" and resid 52 and name n) 1  -40.29 10.02 2 



!V52, ave phi = -66.35, phi std = 6.06
assign (segid="sbm1" and resid 51 and name c)
       (segid="sbm1" and resid 52 and name n)
       (segid="sbm1" and resid 52 and name ca)
       (segid="sbm1" and resid 52 and name c) 1  -66.35 9.12 2 
assign (segid="sbm2" and resid 51 and name c)
       (segid="sbm2" and resid 52 and name n)
       (segid="sbm2" and resid 52 and name ca)
       (segid="sbm2" and resid 52 and name c) 1  -66.35 9.12 2 

!V52, ave psi = -45.30, psi std = 4.54
assign (segid="sbm1" and resid 52 and name n)
       (segid="sbm1" and resid 52 and name ca)
       (segid="sbm1" and resid 52 and name c)
       (segid="sbm1" and resid 53 and name n) 1  -45.30 6.08 2 
assign (segid="sbm2" and resid 52 and name n)
       (segid="sbm2" and resid 52 and name ca)
       (segid="sbm2" and resid 52 and name c)
       (segid="sbm2" and resid 53 and name n) 1  -45.30 6.08 2 



!V53, ave phi = -63.93, phi std = 4.47
assign (segid="sbm1" and resid 52 and name c)
       (segid="sbm1" and resid 53 and name n)
       (segid="sbm1" and resid 53 and name ca)
       (segid="sbm1" and resid 53 and name c) 1  -73.93 9.93 2 
assign (segid="sbm2" and resid 52 and name c)
       (segid="sbm2" and resid 53 and name n)
       (segid="sbm2" and resid 53 and name ca)
       (segid="sbm2" and resid 53 and name c) 1  -73.93 9.93 2 
!modified on 6/2/98 based on HNHA of 6.3 Hz

!V53, ave psi = -43.71, psi std = 4.72
assign (segid="sbm1" and resid 53 and name n)
       (segid="sbm1" and resid 53 and name ca)
       (segid="sbm1" and resid 53 and name c)
       (segid="sbm1" and resid 54 and name n) 1  -44.71 7.44 2 
assign (segid="sbm2" and resid 53 and name n)
       (segid="sbm2" and resid 53 and name ca)
       (segid="sbm2" and resid 53 and name c)
       (segid="sbm2" and resid 54 and name n) 1  -44.71 7.44 2 



!D54, ave phi = -59.33, phi std = 4.19
assign (segid="sbm1" and resid 53 and name c)
       (segid="sbm1" and resid 54 and name n)
       (segid="sbm1" and resid 54 and name ca)
       (segid="sbm1" and resid 54 and name c) 1  -59.33 5.37 2 
assign (segid="sbm2" and resid 53 and name c)
       (segid="sbm2" and resid 54 and name n)
       (segid="sbm2" and resid 54 and name ca)
       (segid="sbm2" and resid 54 and name c) 1  -59.33 5.37 2 

!D54, ave psi = -40.48, psi std = 5.76
assign (segid="sbm1" and resid 54 and name n)
       (segid="sbm1" and resid 54 and name ca)
       (segid="sbm1" and resid 54 and name c)
       (segid="sbm1" and resid 55 and name n) 1  -40.48 8.51 2 
assign (segid="sbm2" and resid 54 and name n)
       (segid="sbm2" and resid 54 and name ca)
       (segid="sbm2" and resid 54 and name c)
       (segid="sbm2" and resid 55 and name n) 1  -40.48 8.51 2 



!K55, ave phi = -64.35, phi std = 4.15
assign (segid="sbm1" and resid 54 and name c)
       (segid="sbm1" and resid 55 and name n)
       (segid="sbm1" and resid 55 and name ca)
       (segid="sbm1" and resid 55 and name c) 1  -63.35 6.30 2 
assign (segid="sbm2" and resid 54 and name c)
       (segid="sbm2" and resid 55 and name n)
       (segid="sbm2" and resid 55 and name ca)
       (segid="sbm2" and resid 55 and name c) 1  -63.35 6.30 2 

!K55, ave psi = -37.91, psi std = 5.08
assign (segid="sbm1" and resid 55 and name n)
       (segid="sbm1" and resid 55 and name ca)
       (segid="sbm1" and resid 55 and name c)
       (segid="sbm1" and resid 56 and name n) 1  -37.91 8.17 2 
assign (segid="sbm2" and resid 55 and name n)
       (segid="sbm2" and resid 55 and name ca)
       (segid="sbm2" and resid 55 and name c)
       (segid="sbm2" and resid 56 and name n) 1  -37.91 8.17 2 



!V56, ave phi = -63.58, phi std = 4.63
assign (segid="sbm1" and resid 55 and name c)
       (segid="sbm1" and resid 56 and name n)
       (segid="sbm1" and resid 56 and name ca)
       (segid="sbm1" and resid 56 and name c) 1  -63.58 9.27 2 
assign (segid="sbm2" and resid 55 and name c)
       (segid="sbm2" and resid 56 and name n)
       (segid="sbm2" and resid 56 and name ca)
       (segid="sbm2" and resid 56 and name c) 1  -63.58 9.27 2 

!V56, ave psi = -43.91, psi std = 4.13
assign (segid="sbm1" and resid 56 and name n)
       (segid="sbm1" and resid 56 and name ca)
       (segid="sbm1" and resid 56 and name c)
       (segid="sbm1" and resid 57 and name n) 1  -43.91 8.26 2 
assign (segid="sbm2" and resid 56 and name n)
       (segid="sbm2" and resid 56 and name ca)
       (segid="sbm2" and resid 56 and name c)
       (segid="sbm2" and resid 57 and name n) 1  -43.91 8.26 2 



!M57, ave phi = -62.94, phi std = 4.75
assign (segid="sbm1" and resid 56 and name c)
       (segid="sbm1" and resid 57 and name n)
       (segid="sbm1" and resid 57 and name ca)
       (segid="sbm1" and resid 57 and name c) 1  -62.94 9.50 2 
assign (segid="sbm2" and resid 56 and name c)
       (segid="sbm2" and resid 57 and name n)
       (segid="sbm2" and resid 57 and name ca)
       (segid="sbm2" and resid 57 and name c) 1  -62.94 9.50 2 

!M57, ave psi = -38.11, psi std = 7.02
assign (segid="sbm1" and resid 57 and name n)
       (segid="sbm1" and resid 57 and name ca)
       (segid="sbm1" and resid 57 and name c)
       (segid="sbm1" and resid 58 and name n) 1  -38.11 14.03 2 
assign (segid="sbm2" and resid 57 and name n)
       (segid="sbm2" and resid 57 and name ca)
       (segid="sbm2" and resid 57 and name c)
       (segid="sbm2" and resid 58 and name n) 1  -38.11 14.03 2 



!E58, ave phi = -63.58, phi std = 4.44
assign (segid="sbm1" and resid 57 and name c)
       (segid="sbm1" and resid 58 and name n)
       (segid="sbm1" and resid 58 and name ca)
       (segid="sbm1" and resid 58 and name c) 1  -63.58 6.87 2 
assign (segid="sbm2" and resid 57 and name c)
       (segid="sbm2" and resid 58 and name n)
       (segid="sbm2" and resid 58 and name ca)
       (segid="sbm2" and resid 58 and name c) 1  -63.58 6.87 2 

!E58, ave psi = -43.96, psi std = 6.40
assign (segid="sbm1" and resid 58 and name n)
       (segid="sbm1" and resid 58 and name ca)
       (segid="sbm1" and resid 58 and name c)
       (segid="sbm1" and resid 59 and name n) 1  -43.96 9.80 2 
assign (segid="sbm2" and resid 58 and name n)
       (segid="sbm2" and resid 58 and name ca)
       (segid="sbm2" and resid 58 and name c)
       (segid="sbm2" and resid 59 and name n) 1  -43.96 9.80 2 



!T59, ave phi = -64.65, phi std = 3.45
assign (segid="sbm1" and resid 58 and name c)
       (segid="sbm1" and resid 59 and name n)
       (segid="sbm1" and resid 59 and name ca)
       (segid="sbm1" and resid 59 and name c) 1  -64.65 4.89 2 
assign (segid="sbm2" and resid 58 and name c)
       (segid="sbm2" and resid 59 and name n)
       (segid="sbm2" and resid 59 and name ca)
       (segid="sbm2" and resid 59 and name c) 1  -64.65 4.89 2 

!T59, ave psi = -41.47, psi std = 4.30
assign (segid="sbm1" and resid 59 and name n)
       (segid="sbm1" and resid 59 and name ca)
       (segid="sbm1" and resid 59 and name c)
       (segid="sbm1" and resid 60 and name n) 1  -41.47 6.60 2 
assign (segid="sbm2" and resid 59 and name n)
       (segid="sbm2" and resid 59 and name ca)
       (segid="sbm2" and resid 59 and name c)
       (segid="sbm2" and resid 60 and name n) 1  -41.47 6.60 2 

!L60, ave phi = -64.34, phi std = 2.61
assign (segid="sbm1" and resid 59 and name c)
       (segid="sbm1" and resid 60 and name n)
       (segid="sbm1" and resid 60 and name ca)
       (segid="sbm1" and resid 60 and name c) 1  -64.34 4.21 2 
assign (segid="sbm2" and resid 59 and name c)
       (segid="sbm2" and resid 60 and name n)
       (segid="sbm2" and resid 60 and name ca)
       (segid="sbm2" and resid 60 and name c) 1  -64.34 4.21 2 

!L60, ave psi = -39.49, psi std = 10.10
assign (segid="sbm1" and resid 60 and name n)
       (segid="sbm1" and resid 60 and name ca)
       (segid="sbm1" and resid 60 and name c)
       (segid="sbm1" and resid 61 and name n) 1  -43.49 15.19 2 
assign (segid="sbm2" and resid 60 and name n)
       (segid="sbm2" and resid 60 and name ca)
       (segid="sbm2" and resid 60 and name c)
       (segid="sbm2" and resid 61 and name n) 1  -43.49 15.19 2 

!D61, ave phi = -61.58, phi std = 8.37
assign (segid="sbm1" and resid 60 and name c)
       (segid="sbm1" and resid 61 and name n)
       (segid="sbm1" and resid 61 and name ca)
       (segid="sbm1" and resid 61 and name c) 1  -61.58 10.73 2 
assign (segid="sbm2" and resid 60 and name c)
       (segid="sbm2" and resid 61 and name n)
       (segid="sbm2" and resid 61 and name ca)
       (segid="sbm2" and resid 61 and name c) 1  -61.58 10.73 2 

!D61, ave psi = -43.99, psi std = 7.18
assign (segid="sbm1" and resid 61 and name n)
       (segid="sbm1" and resid 61 and name ca)
       (segid="sbm1" and resid 61 and name c)
       (segid="sbm1" and resid 62 and name n) 1  -41.99 21.35 2 
assign (segid="sbm2" and resid 61 and name n)
       (segid="sbm2" and resid 61 and name ca)
       (segid="sbm2" and resid 61 and name c)
       (segid="sbm2" and resid 62 and name n) 1  -41.99 21.35 2 

!Modeled in the -90,51 seen in CaM to the 2nd position rather than the 1st
!as done below (This is tentative-DJW, but seems to be working)
!
!E62, ave phi = -61.58, phi std = 8.37
assign (segid="sbm1" and resid 61 and name c)
       (segid="sbm1" and resid 62 and name n)
       (segid="sbm1" and resid 62 and name ca)
       (segid="sbm1" and resid 62 and name c) 1  -91.58 10.73 2 
assign (segid="sbm2" and resid 61 and name c)
       (segid="sbm2" and resid 62 and name n)
       (segid="sbm2" and resid 62 and name ca)
       (segid="sbm2" and resid 62 and name c) 1  -91.58 10.73 2 

!E62, ave psi = -31.97, psi std = 13.30
assign (segid="sbm1" and resid 62 and name n)
       (segid="sbm1" and resid 62 and name ca)
       (segid="sbm1" and resid 62 and name c)
       (segid="sbm1" and resid 63 and name n) 1  51.97 10 2 
assign (segid="sbm2" and resid 62 and name n)
       (segid="sbm2" and resid 62 and name ca)
       (segid="sbm2" and resid 62 and name c)
       (segid="sbm2" and resid 63 and name n) 1  51.97 10 2 


!D63, ave phi = -103.35, phi std = 24.35
!AVE = -94.1 +/- 14.7 w/o 2 large values
assign (segid="sbm1" and resid 62 and name c)
       (segid="sbm1" and resid 63 and name n)
       (segid="sbm1" and resid 63 and name ca)
       (segid="sbm1" and resid 63 and name c) 1  -85 25 2 
assign (segid="sbm2" and resid 62 and name c)
       (segid="sbm2" and resid 63 and name n)
       (segid="sbm2" and resid 63 and name ca)
       (segid="sbm2" and resid 63 and name c) 1  -85 25 2 
!-60 to -110 based on talos and HNHA data 6/2/98

!D63, ave psi = -12.54, psi std = 84.41 (probably phi/psi = -95/0 ABX)
!       exclude 3 high values, 3.93 +/- 9.5
assign (segid="sbm1" and resid 63 and name n)
       (segid="sbm1" and resid 63 and name ca)
       (segid="sbm1" and resid 63 and name c)
       (segid="sbm1" and resid 64 and name n) 1  -12.54 15.2 2 !3.93 20.0 2 
assign (segid="sbm2" and resid 63 and name n)
       (segid="sbm2" and resid 63 and name ca)
       (segid="sbm2" and resid 63 and name c)
       (segid="sbm2" and resid 64 and name n) 1  -12.54 15.2 2 !3.93 20.0 2 

!G64, ave phi = 24.55, phi std = 57.83 HOMOLOGY WITH CAM SHIFTS
assign (segid="sbm1" and resid 63 and name c)
       (segid="sbm1" and resid 64 and name n)
       (segid="sbm1" and resid 64 and name ca)
       (segid="sbm1" and resid 64 and name c) 1  50.55 10.0 2 
assign (segid="sbm2" and resid 63 and name c)
       (segid="sbm2" and resid 64 and name n)
       (segid="sbm2" and resid 64 and name ca)
       (segid="sbm2" and resid 64 and name c) 1  50.55 10.0 2 

!G64, ave psi = -7.33, psi std = 52.27   HOMOLOGY WITH CAM SHIFTS
assign (segid="sbm1" and resid 64 and name n)
       (segid="sbm1" and resid 64 and name ca)
       (segid="sbm1" and resid 64 and name c)
       (segid="sbm1" and resid 65 and name n) 1  4 5.0 2 
assign (segid="sbm2" and resid 64 and name n)
       (segid="sbm2" and resid 64 and name ca)
       (segid="sbm2" and resid 64 and name c)
       (segid="sbm2" and resid 65 and name n) 1  4 5.0 2 
!both too broad with talos alone


!D65, ave phi = -92.96, phi std = 8.17
assign (segid="sbm1" and resid 64 and name c)
       (segid="sbm1" and resid 65 and name n)
       (segid="sbm1" and resid 65 and name ca)
       (segid="sbm1" and resid 65 and name c) 1  -100 15 2 !-92.96 17.33 2 
assign (segid="sbm2" and resid 64 and name c)
       (segid="sbm2" and resid 65 and name n)
       (segid="sbm2" and resid 65 and name ca)
       (segid="sbm2" and resid 65 and name c) 1  -100 15 2 !-92.96 17.33 2
!based on CaM
!based on talos and HNHA data 6/2/98 

!D65, ave psi = -4.93, psi std = 12.96
assign (segid="sbm1" and resid 65 and name n)
       (segid="sbm1" and resid 65 and name ca)
       (segid="sbm1" and resid 65 and name c)
       (segid="sbm1" and resid 66 and name n) 10 -20 10  2 !-4.93 25.92 2 
assign (segid="sbm2" and resid 65 and name n)
       (segid="sbm2" and resid 65 and name ca)
       (segid="sbm2" and resid 65 and name c)
       (segid="sbm2" and resid 66 and name n) 10 -20 10  2  !-4.93 25.92 2 
!based on CaM structure

!G66, ave phi = 57.75, phi std = 92.27 HOMOLOGY WITH CAM98/134
assign (segid="sbm1" and resid 65 and name c)
       (segid="sbm1" and resid 66 and name n)
       (segid="sbm1" and resid 66 and name ca)
       (segid="sbm1" and resid 66 and name c) 1  95 10   2 
assign (segid="sbm2" and resid 65 and name c)
       (segid="sbm2" and resid 66 and name n)
       (segid="sbm2" and resid 66 and name ca)
       (segid="sbm2" and resid 66 and name c) 1  95 10   2 

!G66, ave psi = -21.05, psi std = 90.29
assign (segid="sbm1" and resid 66 and name n)
       (segid="sbm1" and resid 66 and name ca)
       (segid="sbm1" and resid 66 and name c)
       (segid="sbm1" and resid 67 and name n) 1  2.5  10   2 !31.5 10.0 2 
assign (segid="sbm2" and resid 66 and name n)
       (segid="sbm2" and resid 66 and name ca)
       (segid="sbm2" and resid 66 and name c)
       (segid="sbm2" and resid 67 and name n) 1  2.5  10   2 !31.5 10.0 2 
!ave of calmodulin = 2.5 +/- 20.1  


!E67, ave phi = -116.44, phi std = 14.67
assign (segid="sbm1" and resid 66 and name c)
       (segid="sbm1" and resid 67 and name n)
       (segid="sbm1" and resid 67 and name ca)
       (segid="sbm1" and resid 67 and name c) 1  -116.44 22.34 2 
assign (segid="sbm2" and resid 66 and name c)
       (segid="sbm2" and resid 67 and name n)
       (segid="sbm2" and resid 67 and name ca)
       (segid="sbm2" and resid 67 and name c) 1  -116.44 22.34 2 

!E67, ave psi = 118.02, psi std = 62.75
assign (segid="sbm1" and resid 67 and name n)
       (segid="sbm1" and resid 67 and name ca)
       (segid="sbm1" and resid 67 and name c)
       (segid="sbm1" and resid 68 and name n) 1  148.02 15.50 2 
assign (segid="sbm2" and resid 67 and name n)
       (segid="sbm2" and resid 67 and name ca)
       (segid="sbm2" and resid 67 and name c)
       (segid="sbm2" and resid 68 and name n) 1  148.02 15.50 2 



!C68, ave phi = -110.95, phi std = 23.22
assign (segid="sbm1" and resid 67 and name c)
       (segid="sbm1" and resid 68 and name n)
       (segid="sbm1" and resid 68 and name ca)
       (segid="sbm1" and resid 68 and name c) 1  -110.95 10.44 2 
assign (segid="sbm2" and resid 67 and name c)
       (segid="sbm2" and resid 68 and name n)
       (segid="sbm2" and resid 68 and name ca)
       (segid="sbm2" and resid 68 and name c) 1  -110.95 10.44 2 

!C68, ave psi = 108.94, psi std = 47.83
assign (segid="sbm1" and resid 68 and name n)
       (segid="sbm1" and resid 68 and name ca)
       (segid="sbm1" and resid 68 and name c)
       (segid="sbm1" and resid 69 and name n) 1  118.94 10.67 2 
assign (segid="sbm2" and resid 68 and name n)
       (segid="sbm2" and resid 68 and name ca)
       (segid="sbm2" and resid 68 and name c)
       (segid="sbm2" and resid 69 and name n) 1  118.94 10.67 2 



!D69, ave phi = -106.59, phi std = 17.54 HOMOLOG WITH CAM101/137
assign (segid="sbm1" and resid 68 and name c)
       (segid="sbm1" and resid 69 and name n)
       (segid="sbm1" and resid 69 and name ca)
       (segid="sbm1" and resid 69 and name c) 1  -89.59 10.07 2 
assign (segid="sbm2" and resid 68 and name c)
       (segid="sbm2" and resid 69 and name n)
       (segid="sbm2" and resid 69 and name ca)
       (segid="sbm2" and resid 69 and name c) 1  -89.59 10.07 2 

!D69, ave psi = 104.36, psi std = 57.06
!       ave (w/o +42) = 151+/- 26.8
assign (segid="sbm1" and resid 69 and name n)
       (segid="sbm1" and resid 69 and name ca)
       (segid="sbm1" and resid 69 and name c)
       (segid="sbm1" and resid 70 and name n) 1  174.36 10.1 2 
assign (segid="sbm2" and resid 69 and name n)
       (segid="sbm2" and resid 69 and name ca)
       (segid="sbm2" and resid 69 and name c)
       (segid="sbm2" and resid 70 and name n) 1  174.36 10.1 2 



!F70, ave phi = -51.32, phi std = 32.74 homolg with cam
assign (segid="sbm1" and resid 69 and name c)
       (segid="sbm1" and resid 70 and name n)
       (segid="sbm1" and resid 70 and name ca)
       (segid="sbm1" and resid 70 and name c) 1  -61.32 8.48 2 
assign (segid="sbm2" and resid 69 and name c)
       (segid="sbm2" and resid 70 and name n)
       (segid="sbm2" and resid 70 and name ca)
       (segid="sbm2" and resid 70 and name c) 1  -61.32 8.48 2 
!one (+) phi, IJCH = 149.6

!F70, ave psi = -48.62, psi std = 22.99
assign (segid="sbm1" and resid 70 and name n)
       (segid="sbm1" and resid 70 and name ca)
       (segid="sbm1" and resid 70 and name c)
       (segid="sbm1" and resid 71 and name n) 1  -48.62 22 2 
assign (segid="sbm2" and resid 70 and name n)
       (segid="sbm2" and resid 70 and name ca)
       (segid="sbm2" and resid 70 and name c)
       (segid="sbm2" and resid 71 and name n) 1  -48.62 22 2 
!changed based on NOEs (i.e. large alpha-N) see also K29


!Q71, ave phi = -60.34, phi std = 6.50 homolog cam
assign (segid="sbm1" and resid 70 and name c)
       (segid="sbm1" and resid 71 and name n)
       (segid="sbm1" and resid 71 and name ca)
       (segid="sbm1" and resid 71 and name c) 1  -60.34 6.00 2 
assign (segid="sbm2" and resid 70 and name c)
       (segid="sbm2" and resid 71 and name n)
       (segid="sbm2" and resid 71 and name ca)
       (segid="sbm2" and resid 71 and name c) 1  -60.34 6.00 2 

!Q71, ave psi = -42.13, psi std = 10.44
assign (segid="sbm1" and resid 71 and name n)
       (segid="sbm1" and resid 71 and name ca)
       (segid="sbm1" and resid 71 and name c)
       (segid="sbm1" and resid 72 and name n) 1  -40.13 14.88 2 
assign (segid="sbm2" and resid 71 and name n)
       (segid="sbm2" and resid 71 and name ca)
       (segid="sbm2" and resid 71 and name c)
       (segid="sbm2" and resid 72 and name n) 1  -40.13 14.88 2 



!E72, ave phi = -63.17, phi std = 5.61
assign (segid="sbm1" and resid 71 and name c)
       (segid="sbm1" and resid 72 and name n)
       (segid="sbm1" and resid 72 and name ca)
       (segid="sbm1" and resid 72 and name c) 1  -63.17 6.22 2 
assign (segid="sbm2" and resid 71 and name c)
       (segid="sbm2" and resid 72 and name n)
       (segid="sbm2" and resid 72 and name ca)
       (segid="sbm2" and resid 72 and name c) 1  -63.17 6.22 2 

!E72, ave psi = -38.89, psi std = 6.94
assign (segid="sbm1" and resid 72 and name n)
       (segid="sbm1" and resid 72 and name ca)
       (segid="sbm1" and resid 72 and name c)
       (segid="sbm1" and resid 73 and name n) 1  -38.89 8.87 2 
assign (segid="sbm2" and resid 72 and name n)
       (segid="sbm2" and resid 72 and name ca)
       (segid="sbm2" and resid 72 and name c)
       (segid="sbm2" and resid 73 and name n) 1  -38.89 8.87 2 

!F73, ave phi = -63.28, phi std = 4.28
assign (segid="sbm1" and resid 72 and name c)
       (segid="sbm1" and resid 73 and name n)
       (segid="sbm1" and resid 73 and name ca)
       (segid="sbm1" and resid 73 and name c) 1  -63.28 8.57 2 
assign (segid="sbm2" and resid 72 and name c)
       (segid="sbm2" and resid 73 and name n)
       (segid="sbm2" and resid 73 and name ca)
       (segid="sbm2" and resid 73 and name c) 1  -63.28 8.57 2 

!F73, ave psi = -40.81, psi std = 12.44
assign (segid="sbm1" and resid 73 and name n)
       (segid="sbm1" and resid 73 and name ca)
       (segid="sbm1" and resid 73 and name c)
       (segid="sbm1" and resid 74 and name n) 1  -45.81 24.89 2 
assign (segid="sbm2" and resid 73 and name n)
       (segid="sbm2" and resid 73 and name ca)
       (segid="sbm2" and resid 73 and name c)
       (segid="sbm2" and resid 74 and name n) 1  -45.81 24.89 2 


!M74, ave phi = -60.69, phi std = 7.59
assign (segid="sbm1" and resid 73 and name c)
       (segid="sbm1" and resid 74 and name n)
       (segid="sbm1" and resid 74 and name ca)
       (segid="sbm1" and resid 74 and name c) 1  -60.69 10.18 2 
assign (segid="sbm2" and resid 73 and name c)
       (segid="sbm2" and resid 74 and name n)
       (segid="sbm2" and resid 74 and name ca)
       (segid="sbm2" and resid 74 and name c) 1  -60.69 10.18 2 

!M74, ave psi = -39.41, psi std = 11.58
assign (segid="sbm1" and resid 74 and name n)
       (segid="sbm1" and resid 74 and name ca)
       (segid="sbm1" and resid 74 and name c)
       (segid="sbm1" and resid 75 and name n) 1  -39.41 13.16 2 
assign (segid="sbm2" and resid 74 and name n)
       (segid="sbm2" and resid 74 and name ca)
       (segid="sbm2" and resid 74 and name c)
       (segid="sbm2" and resid 75 and name n) 1  -39.41 13.16 2 


!A75, ave phi = -63.25, phi std = 8.30
assign (segid="sbm1" and resid 74 and name c)
       (segid="sbm1" and resid 75 and name n)
       (segid="sbm1" and resid 75 and name ca)
       (segid="sbm1" and resid 75 and name c) 1  -63.25 10.60 2 
assign (segid="sbm2" and resid 74 and name c)
       (segid="sbm2" and resid 75 and name n)
       (segid="sbm2" and resid 75 and name ca)
       (segid="sbm2" and resid 75 and name c) 1  -63.25 10.60 2 

!A75, ave psi = -43.43, psi std = 8.57
assign (segid="sbm1" and resid 75 and name n)
       (segid="sbm1" and resid 75 and name ca)
       (segid="sbm1" and resid 75 and name c)
       (segid="sbm1" and resid 76 and name n) 1  -43.43 10.14 2 
assign (segid="sbm2" and resid 75 and name n)
       (segid="sbm2" and resid 75 and name ca)
       (segid="sbm2" and resid 75 and name c)
       (segid="sbm2" and resid 76 and name n) 1  -43.43 10.14 2 



!F76, ave phi = -62.53, phi std = 4.91
assign (segid="sbm1" and resid 75 and name c)
       (segid="sbm1" and resid 76 and name n)
       (segid="sbm1" and resid 76 and name ca)
       (segid="sbm1" and resid 76 and name c) 1  -62.53 6.81 2 
assign (segid="sbm2" and resid 75 and name c)
       (segid="sbm2" and resid 76 and name n)
       (segid="sbm2" and resid 76 and name ca)
       (segid="sbm2" and resid 76 and name c) 1  -62.53 6.81 2 

!F76, ave psi = -45.28, psi std = 6.98
assign (segid="sbm1" and resid 76 and name n)
       (segid="sbm1" and resid 76 and name ca)
       (segid="sbm1" and resid 76 and name c)
       (segid="sbm1" and resid 77 and name n) 1  -45.28 10.96 2 
assign (segid="sbm2" and resid 76 and name n)
       (segid="sbm2" and resid 76 and name ca)
       (segid="sbm2" and resid 76 and name c)
       (segid="sbm2" and resid 77 and name n) 1  -45.28 10.96 2 



!V77, ave phi = -64.69, phi std = 5.85
assign (segid="sbm1" and resid 76 and name c)
       (segid="sbm1" and resid 77 and name n)
       (segid="sbm1" and resid 77 and name ca)
       (segid="sbm1" and resid 77 and name c) 1  -64.69 8.69 2 
assign (segid="sbm2" and resid 76 and name c)
       (segid="sbm2" and resid 77 and name n)
       (segid="sbm2" and resid 77 and name ca)
       (segid="sbm2" and resid 77 and name c) 1  -64.69 8.69 2 

!V77, ave psi = -46.65, psi std = 6.87
assign (segid="sbm1" and resid 77 and name n)
       (segid="sbm1" and resid 77 and name ca)
       (segid="sbm1" and resid 77 and name c)
       (segid="sbm1" and resid 78 and name n) 1  -46.65 10.74 2 
assign (segid="sbm2" and resid 77 and name n)
       (segid="sbm2" and resid 77 and name ca)
       (segid="sbm2" and resid 77 and name c)
       (segid="sbm2" and resid 78 and name n) 1  -46.65 10.74 2 



!S78, ave phi = -62.29, phi std = 5.73
assign (segid="sbm1" and resid 77 and name c)
       (segid="sbm1" and resid 78 and name n)
       (segid="sbm1" and resid 78 and name ca)
       (segid="sbm1" and resid 78 and name c) 1  -62.29 7.46 2 
assign (segid="sbm2" and resid 77 and name c)
       (segid="sbm2" and resid 78 and name n)
       (segid="sbm2" and resid 78 and name ca)
       (segid="sbm2" and resid 78 and name c) 1  -62.29 7.46 2 

!S78, ave psi = -44.90, psi std = 5.34
assign (segid="sbm1" and resid 78 and name n)
       (segid="sbm1" and resid 78 and name ca)
       (segid="sbm1" and resid 78 and name c)
       (segid="sbm1" and resid 79 and name n) 1  -44.90 7.67 2 
assign (segid="sbm2" and resid 78 and name n)
       (segid="sbm2" and resid 78 and name ca)
       (segid="sbm2" and resid 78 and name c)
       (segid="sbm2" and resid 79 and name n) 1  -44.90 7.67 2 



!M79, ave phi = -60.94, phi std = 6.18
assign (segid="sbm1" and resid 78 and name c)
       (segid="sbm1" and resid 79 and name n)
       (segid="sbm1" and resid 79 and name ca)
       (segid="sbm1" and resid 79 and name c) 1  -60.94 7.35 2 
assign (segid="sbm2" and resid 78 and name c)
       (segid="sbm2" and resid 79 and name n)
       (segid="sbm2" and resid 79 and name ca)
       (segid="sbm2" and resid 79 and name c) 1  -60.94 7.35 2 

!M79, ave psi = -46.23, psi std = 5.50
assign (segid="sbm1" and resid 79 and name n)
       (segid="sbm1" and resid 79 and name ca)
       (segid="sbm1" and resid 79 and name c)
       (segid="sbm1" and resid 80 and name n) 1  -46.23 7.00 2 
assign (segid="sbm2" and resid 79 and name n)
       (segid="sbm2" and resid 79 and name ca)
       (segid="sbm2" and resid 79 and name c)
       (segid="sbm2" and resid 80 and name n) 1  -46.23 7.00 2 



!V80, ave phi = -63.63, phi std = 5.72
assign (segid="sbm1" and resid 79 and name c)
       (segid="sbm1" and resid 80 and name n)
       (segid="sbm1" and resid 80 and name ca)
       (segid="sbm1" and resid 80 and name c) 1  -63.63 7.44 2 
assign (segid="sbm2" and resid 79 and name c)
       (segid="sbm2" and resid 80 and name n)
       (segid="sbm2" and resid 80 and name ca)
       (segid="sbm2" and resid 80 and name c) 1  -63.63 7.44 2 

!V80, ave psi = -45.62, psi std = 7.27
assign (segid="sbm1" and resid 80 and name n)
       (segid="sbm1" and resid 80 and name ca)
       (segid="sbm1" and resid 80 and name c)
       (segid="sbm1" and resid 81 and name n) 1  -45.62 10.54 2 
assign (segid="sbm2" and resid 80 and name n)
       (segid="sbm2" and resid 80 and name ca)
       (segid="sbm2" and resid 80 and name c)
       (segid="sbm2" and resid 81 and name n) 1  -45.62 10.54 2 



!T81, ave phi = -62.48, phi std = 3.65
assign (segid="sbm1" and resid 80 and name c)
       (segid="sbm1" and resid 81 and name n)
       (segid="sbm1" and resid 81 and name ca)
       (segid="sbm1" and resid 81 and name c) 1  -62.48 5.30 2 
assign (segid="sbm2" and resid 80 and name c)
       (segid="sbm2" and resid 81 and name n)
       (segid="sbm2" and resid 81 and name ca)
       (segid="sbm2" and resid 81 and name c) 1  -62.48 5.30 2 

!T81, ave psi = -44.73, psi std = 3.87
assign (segid="sbm1" and resid 81 and name n)
       (segid="sbm1" and resid 81 and name ca)
       (segid="sbm1" and resid 81 and name c)
       (segid="sbm1" and resid 82 and name n) 1  -44.73 5.75 2 
assign (segid="sbm2" and resid 81 and name n)
       (segid="sbm2" and resid 81 and name ca)
       (segid="sbm2" and resid 81 and name c)
       (segid="sbm2" and resid 82 and name n) 1  -44.73 5.75 2 



!T82, ave phi = -60.26, phi std = 5.37
assign (segid="sbm1" and resid 81 and name c)
       (segid="sbm1" and resid 82 and name n)
       (segid="sbm1" and resid 82 and name ca)
       (segid="sbm1" and resid 82 and name c) 1  -60.26 10.74 2 
assign (segid="sbm2" and resid 81 and name c)
       (segid="sbm2" and resid 82 and name n)
       (segid="sbm2" and resid 82 and name ca)
       (segid="sbm2" and resid 82 and name c) 1  -60.26 10.74 2 

!T82, ave psi = -38.82, psi std = 8.82
assign (segid="sbm1" and resid 82 and name n)
       (segid="sbm1" and resid 82 and name ca)
       (segid="sbm1" and resid 82 and name c)
       (segid="sbm1" and resid 83 and name n) 1  -38.82 11.65 2 
assign (segid="sbm2" and resid 82 and name n)
       (segid="sbm2" and resid 82 and name ca)
       (segid="sbm2" and resid 82 and name c)
       (segid="sbm2" and resid 83 and name n) 1  -38.82 11.65 2 



!A83, ave phi = -76.96, phi std = 62.45
assign (segid="sbm1" and resid 82 and name c)
       (segid="sbm1" and resid 83 and name n)
       (segid="sbm1" and resid 83 and name ca)
       (segid="sbm1" and resid 83 and name c) 1  -95 38 2 
assign (segid="sbm2" and resid 82 and name c)
       (segid="sbm2" and resid 83 and name n)
       (segid="sbm2" and resid 83 and name ca)
       (segid="sbm2" and resid 83 and name c) 1  -95 38 2 
!one (+) phi, 1JCH = 143.0, ave = -95 +/- 25.4 w/o it

!A83, ave psi = -2.23, psi std = 89.78
!       ave = -20 +/- 20 w/o 3 in beta region
assign (segid="sbm1" and resid 83 and name n)
       (segid="sbm1" and resid 83 and name ca)
       (segid="sbm1" and resid 83 and name c)
       (segid="sbm1" and resid 84 and name n) 1  -20.23 30 2 
assign (segid="sbm2" and resid 83 and name n)
       (segid="sbm2" and resid 83 and name ca)
       (segid="sbm2" and resid 83 and name c)
       (segid="sbm2" and resid 84 and name n) 1  -20.23 30 2 



!C84, ave phi = -80.82, phi std = 14.88
assign (segid="sbm1" and resid 83 and name c)
       (segid="sbm1" and resid 84 and name n)
       (segid="sbm1" and resid 84 and name ca)
       (segid="sbm1" and resid 84 and name c) 1  -105.82 29.76 2 
assign (segid="sbm2" and resid 83 and name c)
       (segid="sbm2" and resid 84 and name n)
       (segid="sbm2" and resid 84 and name ca)
       (segid="sbm2" and resid 84 and name c) 1  -105.82 29.76 2 

!C84, ave psi = 44.65, psi std = 93.04
assign (segid="sbm1" and resid 84 and name n)
       (segid="sbm1" and resid 84 and name ca)
       (segid="sbm1" and resid 84 and name c)
       (segid="sbm1" and resid 85 and name n) 1  60 90 2 
assign (segid="sbm2" and resid 84 and name n)
       (segid="sbm2" and resid 84 and name ca)
       (segid="sbm2" and resid 84 and name c)
       (segid="sbm2" and resid 85 and name n) 1  60 90 2 
!too broad


!H85, ave phi = -53.22, phi std = 63.77
!assign (segid="sbm1" and resid 84 and name c)
!       (segid="sbm1" and resid 85 and name n)
!       (segid="sbm1" and resid 85 and name ca)
!       (segid="sbm1" and resid 85 and name c) 1  -53.22 127.54 2 
!assign (segid="sbm2" and resid 84 and name c)
!       (segid="sbm2" and resid 85 and name n)
!       (segid="sbm2" and resid 85 and name ca)
!       (segid="sbm2" and resid 85 and name c) 1  -53.22 127.54 2 
!
!H85, ave psi = 12.66, psi std = 95.27
!assign (segid="sbm1" and resid 85 and name n)
!       (segid="sbm1" and resid 85 and name ca)
!       (segid="sbm1" and resid 85 and name c)
!       (segid="sbm1" and resid 86 and name n) 1  12.66 190.54 2 
!assign (segid="sbm2" and resid 85 and name n)
!       (segid="sbm2" and resid 85 and name ca)
!       (segid="sbm2" and resid 85 and name c)
!       (segid="sbm2" and resid 86 and name n) 1  12.66 190.54 2 
!no chem shift data



!E86, ave phi = -79.62, phi std = 29.71
!assign (segid="sbm1" and resid 85 and name c)
!       (segid="sbm1" and resid 86 and name n)
!       (segid="sbm1" and resid 86 and name ca)
!       (segid="sbm1" and resid 86 and name c) 1  -79.62 59.43 2 
!assign (segid="sbm2" and resid 85 and name c)
!       (segid="sbm2" and resid 86 and name n)
!       (segid="sbm2" and resid 86 and name ca)
!       (segid="sbm2" and resid 86 and name c) 1  -79.62 59.43 2 

!E86, ave psi = -10.49, psi std = 55.70
!assign (segid="sbm1" and resid 86 and name n)
!       (segid="sbm1" and resid 86 and name ca)
!       (segid="sbm1" and resid 86 and name c)
!       (segid="sbm1" and resid 87 and name n) 1  -10.49 111.41 2 
!assign (segid="sbm2" and resid 86 and name n)
!       (segid="sbm2" and resid 86 and name ca)
!       (segid="sbm2" and resid 86 and name c)
!       (segid="sbm2" and resid 87 and name n) 1  -10.49 111.41 2 
! no chem shift data


!F87, ave phi = -50.22, phi std = 42.50
assign (segid="sbm1" and resid 86 and name c)
       (segid="sbm1" and resid 87 and name n)
       (segid="sbm1" and resid 87 and name ca)
       (segid="sbm1" and resid 87 and name c) 1  -65.22 5.00 2 
assign (segid="sbm2" and resid 86 and name c)
       (segid="sbm2" and resid 87 and name n)
       (segid="sbm2" and resid 87 and name ca)
       (segid="sbm2" and resid 87 and name c) 1  -65.22 5.00 2 
!one (+) phi, 1JCH = 149.8

!F87, ave psi = -17.24, psi std = 59.87
assign (segid="sbm1" and resid 87 and name n)
       (segid="sbm1" and resid 87 and name ca)
       (segid="sbm1" and resid 87 and name c)
       (segid="sbm1" and resid 88 and name n) 1  -40.24 12.6 2 
assign (segid="sbm2" and resid 87 and name n)
       (segid="sbm2" and resid 87 and name ca)
       (segid="sbm2" and resid 87 and name c)
       (segid="sbm2" and resid 88 and name n) 1  -40.24 12.6 2 



!F88, ave phi = -74.80, phi std = 13.24
assign (segid="sbm1" and resid 87 and name c)
       (segid="sbm1" and resid 88 and name n)
       (segid="sbm1" and resid 88 and name ca)
       (segid="sbm1" and resid 88 and name c) 1  -74.80 20.47 2 
assign (segid="sbm2" and resid 87 and name c)
       (segid="sbm2" and resid 88 and name n)
       (segid="sbm2" and resid 88 and name ca)
       (segid="sbm2" and resid 88 and name c) 1  -74.80 20.47 2 

!F88, ave psi = -16.07, psi std = 16.77
assign (segid="sbm1" and resid 88 and name n)
       (segid="sbm1" and resid 88 and name ca)
       (segid="sbm1" and resid 88 and name c)
       (segid="sbm1" and resid 89 and name n) 1  -16.07 23.54 2 
assign (segid="sbm2" and resid 88 and name n)
       (segid="sbm2" and resid 88 and name ca)
       (segid="sbm2" and resid 88 and name c)
       (segid="sbm2" and resid 89 and name n) 1  -16.07 23.54 2 



!E89, ave phi = -87.02, phi std = 27.87
assign (segid="sbm1" and resid 88 and name c)
       (segid="sbm1" and resid 89 and name n)
       (segid="sbm1" and resid 89 and name ca)
       (segid="sbm1" and resid 89 and name c) 1  -75.02 30.74 2 
assign (segid="sbm2" and resid 88 and name c)
       (segid="sbm2" and resid 89 and name n)
       (segid="sbm2" and resid 89 and name ca)
       (segid="sbm2" and resid 89 and name c) 1  -75.02 30.74 2 

!E89, ave psi = 62.52, psi std = 89.41
assign (segid="sbm1" and resid 89 and name n)
       (segid="sbm1" and resid 89 and name ca)
       (segid="sbm1" and resid 89 and name c)
       (segid="sbm1" and resid 90 and name n) 1  62.52 90 2 
assign (segid="sbm2" and resid 89 and name n)
       (segid="sbm2" and resid 89 and name ca)
       (segid="sbm2" and resid 89 and name c)
       (segid="sbm2" and resid 90 and name n) 1  62.52 90 2 
!too broad; based on NOEs 5/22/98


!H90, ave phi = -85.70, phi std = 14.41
assign (segid="sbm1" and resid 89 and name c)
       (segid="sbm1" and resid 90 and name n)
       (segid="sbm1" and resid 90 and name ca)
       (segid="sbm1" and resid 90 and name c) 1  -80.70 20.81 2 
assign (segid="sbm2" and resid 89 and name c)
       (segid="sbm2" and resid 90 and name n)
       (segid="sbm2" and resid 90 and name ca)
       (segid="sbm2" and resid 90 and name c) 1  -80.70 20.81 2 

!H90, ave psi = 87.22, psi std = 66.88
assign (segid="sbm1" and resid 90 and name n)
       (segid="sbm1" and resid 90 and name ca)
       (segid="sbm1" and resid 90 and name c)
       (segid="sbm1" and resid 91 and name n) 1  60 90 2 
assign (segid="sbm2" and resid 90 and name n)
       (segid="sbm2" and resid 90 and name ca)
       (segid="sbm2" and resid 90 and name c)
       (segid="sbm2" and resid 91 and name n) 1  60 90 2 

! too broad; based on NOEs 5/22/98
! file= asbd_dsym.tbl  4/9/96
! Distance Symmetry Restraints for S100b dimer
! ACD 4/9/96
! references:
!       Michael Nilges, 1993, Proteins:Structure, Function, Genetics 17:297-309
!       X-PLOR v3.1 manual
 
assign (segid="sbm1" and resid 0 and name ca) (segid="sbm2" and resid 91 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 0 and name ca) (segid="sbm1" and resid 91 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 1 and name ca) (segid="sbm2" and resid 90 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 1 and name ca) (segid="sbm1" and resid 90 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 2 and name ca) (segid="sbm2" and resid 89 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 2 and name ca) (segid="sbm1" and resid 89 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 3 and name ca) (segid="sbm2" and resid 88 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 3 and name ca) (segid="sbm1" and resid 88 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 4 and name ca) (segid="sbm2" and resid 87 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 4 and name ca) (segid="sbm1" and resid 87 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 5 and name ca) (segid="sbm2" and resid 86 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 5 and name ca) (segid="sbm1" and resid 86 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 6 and name ca) (segid="sbm2" and resid 85 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 6 and name ca) (segid="sbm1" and resid 85 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 7 and name ca) (segid="sbm2" and resid 84 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 7 and name ca) (segid="sbm1" and resid 84 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 8 and name ca) (segid="sbm2" and resid 83 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 8 and name ca) (segid="sbm1" and resid 83 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 9 and name ca) (segid="sbm2" and resid 82 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 9 and name ca) (segid="sbm1" and resid 82 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 10 and name ca) (segid="sbm2" and resid 81 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 10 and name ca) (segid="sbm1" and resid 81 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 11 and name ca) (segid="sbm2" and resid 80 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 11 and name ca) (segid="sbm1" and resid 80 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 12 and name ca) (segid="sbm2" and resid 79 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 12 and name ca) (segid="sbm1" and resid 79 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 13 and name ca) (segid="sbm2" and resid 78 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 13 and name ca) (segid="sbm1" and resid 78 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 14 and name ca) (segid="sbm2" and resid 77 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 14 and name ca) (segid="sbm1" and resid 77 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 15 and name ca) (segid="sbm2" and resid 76 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 15 and name ca) (segid="sbm1" and resid 76 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 16 and name ca) (segid="sbm2" and resid 75 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 16 and name ca) (segid="sbm1" and resid 75 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 17 and name ca) (segid="sbm2" and resid 74 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 17 and name ca) (segid="sbm1" and resid 74 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 16 and name ca) (segid="sbm2" and resid 73 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 16 and name ca) (segid="sbm1" and resid 73 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 17 and name ca) (segid="sbm2" and resid 72 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 17 and name ca) (segid="sbm1" and resid 72 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 18 and name ca) (segid="sbm2" and resid 71 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 18 and name ca) (segid="sbm1" and resid 71 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 19 and name ca) (segid="sbm2" and resid 70 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 19 and name ca) (segid="sbm1" and resid 70 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 20 and name ca) (segid="sbm2" and resid 69 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 20 and name ca) (segid="sbm1" and resid 69 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 21 and name ca) (segid="sbm2" and resid 68 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 21 and name ca) (segid="sbm1" and resid 68 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 22 and name ca) (segid="sbm2" and resid 67 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 22 and name ca) (segid="sbm1" and resid 67 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 23 and name ca) (segid="sbm2" and resid 66 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 23 and name ca) (segid="sbm1" and resid 66 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 24 and name ca) (segid="sbm2" and resid 65 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 24 and name ca) (segid="sbm1" and resid 65 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 25 and name ca) (segid="sbm2" and resid 64 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 25 and name ca) (segid="sbm1" and resid 64 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 26 and name ca) (segid="sbm2" and resid 63 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 26 and name ca) (segid="sbm1" and resid 63 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 27 and name ca) (segid="sbm2" and resid 62 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 27 and name ca) (segid="sbm1" and resid 62 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 28 and name ca) (segid="sbm2" and resid 61 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 28 and name ca) (segid="sbm1" and resid 61 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 29 and name ca) (segid="sbm2" and resid 60 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 29 and name ca) (segid="sbm1" and resid 60 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 30 and name ca) (segid="sbm2" and resid 59 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 30 and name ca) (segid="sbm1" and resid 59 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 31 and name ca) (segid="sbm2" and resid 58 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 31 and name ca) (segid="sbm1" and resid 58 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 32 and name ca) (segid="sbm2" and resid 57 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 32 and name ca) (segid="sbm1" and resid 57 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 33 and name ca) (segid="sbm2" and resid 56 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 33 and name ca) (segid="sbm1" and resid 56 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 34 and name ca) (segid="sbm2" and resid 55 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 34 and name ca) (segid="sbm1" and resid 55 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 35 and name ca) (segid="sbm2" and resid 54 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 35 and name ca) (segid="sbm1" and resid 54 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 36 and name ca) (segid="sbm2" and resid 53 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 36 and name ca) (segid="sbm1" and resid 53 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 37 and name ca) (segid="sbm2" and resid 52 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 37 and name ca) (segid="sbm1" and resid 52 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 38 and name ca) (segid="sbm2" and resid 51 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 38 and name ca) (segid="sbm1" and resid 51 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 39 and name ca) (segid="sbm2" and resid 50 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 39 and name ca) (segid="sbm1" and resid 50 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 40 and name ca) (segid="sbm2" and resid 49 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 40 and name ca) (segid="sbm1" and resid 49 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 41 and name ca) (segid="sbm2" and resid 48 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 41 and name ca) (segid="sbm1" and resid 48 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 42 and name ca) (segid="sbm2" and resid 47 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 42 and name ca) (segid="sbm1" and resid 47 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 43 and name ca) (segid="sbm2" and resid 46 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 43 and name ca) (segid="sbm1" and resid 46 and name ca) 0 0.1 0.1

assign (segid="sbm1" and resid 44 and name ca) (segid="sbm2" and resid 45 and name ca) 0 0.1 0.1 
assign (segid="sbm2" and resid 44 and name ca) (segid="sbm1" and resid 45 and name ca) 0 0.1 0.1

! H-BOND CONSTRAINTS

!FOR HELIX #1
!assign (segid="sbm1" and resid 0 and name o) (segid="sbm1" and resid 4 and name hn) 1.5 0 1.3
!assign (segid="sbm2" and resid 0 and name o) (segid="sbm2" and resid 4 and name hn) 1.5 0 1.3
!assign (segid="sbm1" and resid 0 and name o) (segid="sbm1" and resid 4 and name n) 2.4 0 1.1
!assign (segid="sbm2" and resid 0 and name o) (segid="sbm2" and resid 4 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 1 and name o) (segid="sbm1" and resid 5 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 1 and name o) (segid="sbm2" and resid 5 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 1 and name o) (segid="sbm1" and resid 5 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 1 and name o) (segid="sbm2" and resid 5 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 2 and name o) (segid="sbm1" and resid 6 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 2 and name o) (segid="sbm2" and resid 6 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 2 and name o) (segid="sbm1" and resid 6 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 2 and name o) (segid="sbm2" and resid 6 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 3 and name o) (segid="sbm1" and resid 7 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 3 and name o) (segid="sbm2" and resid 7 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 3 and name o) (segid="sbm1" and resid 7 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 3 and name o) (segid="sbm2" and resid 7 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 4 and name o) (segid="sbm1" and resid 8 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 4 and name o) (segid="sbm2" and resid 8 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 4 and name o) (segid="sbm1" and resid 8 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 4 and name o) (segid="sbm2" and resid 8 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 5 and name o) (segid="sbm1" and resid 9 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 5 and name o) (segid="sbm2" and resid 9 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 5 and name o) (segid="sbm1" and resid 9 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 5 and name o) (segid="sbm2" and resid 9 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 6 and name o) (segid="sbm1" and resid 10 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 6 and name o) (segid="sbm2" and resid 10 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 6 and name o) (segid="sbm1" and resid 10 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 6 and name o) (segid="sbm2" and resid 10 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 7 and name o) (segid="sbm1" and resid 11 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 7 and name o) (segid="sbm2" and resid 11 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 7 and name o) (segid="sbm1" and resid 11 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 7 and name o) (segid="sbm2" and resid 11 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 8 and name o) (segid="sbm1" and resid 12 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 8 and name o) (segid="sbm2" and resid 12 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 8 and name o) (segid="sbm1" and resid 12 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 8 and name o) (segid="sbm2" and resid 12 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 9 and name o) (segid="sbm1" and resid 13 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 9 and name o) (segid="sbm2" and resid 13 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 9 and name o) (segid="sbm1" and resid 13 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 9 and name o) (segid="sbm2" and resid 13 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 10 and name o) (segid="sbm1" and resid 14 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 10 and name o) (segid="sbm2" and resid 14 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 10 and name o) (segid="sbm1" and resid 14 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 10 and name o) (segid="sbm2" and resid 14 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 11 and name o) (segid="sbm1" and resid 15 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 11 and name o) (segid="sbm2" and resid 15 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 11 and name o) (segid="sbm1" and resid 15 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 11 and name o) (segid="sbm2" and resid 15 and name n) 2.4 0 1.1
!       15hn is weak or shows exchange
assign (segid="sbm1" and resid 12 and name o) (segid="sbm1" and resid 16 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 12 and name o) (segid="sbm2" and resid 16 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 12 and name o) (segid="sbm1" and resid 16 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 12 and name o) (segid="sbm2" and resid 16 and name n) 2.4 0 1.1
!       16hn shows some exchange?
assign (segid="sbm1" and resid 13 and name o) (segid="sbm1" and resid 17 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 13 and name o) (segid="sbm2" and resid 17 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 13 and name o) (segid="sbm1" and resid 17 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 13 and name o) (segid="sbm2" and resid 17 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 14 and name o) (segid="sbm1" and resid 18 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 14 and name o) (segid="sbm2" and resid 18 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 14 and name o) (segid="sbm1" and resid 18 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 14 and name o) (segid="sbm2" and resid 18 and name n) 2.4 0 1.1
!       18hn is weak or shows some exchange


!LOOP 1
!H25
!amb assign (segid="sbm1" and resid 18 and name og) (segid="sbm1" and resid 25 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 18 and name og) (segid="sbm2" and resid 25 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 18 and name og) (segid="sbm1" and resid 25 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 18 and name og) (segid="sbm2" and resid 25 and name n) 2.4 0 1.1
!       25hn sees 18 ha and possibly hb* (both amb but make sense), 18og thus well placed for Hbond

!K26
!amb assign (segid="sbm1" and resid 18 and name og) (segid="sbm1" and resid 26 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 18 and name og) (segid="sbm2" and resid 26 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 18 and name og) (segid="sbm1" and resid 26 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 18 and name og) (segid="sbm2" and resid 26 and name n) 2.4 0 1.1
!       26hn sees 18 ha and hb* (both amb but make sense), 18og thus well placed for Hbond


!BETA SHEET
assign (segid="sbm1" and resid 27 and name o) (segid="sbm1" and resid 68 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 27 and name o) (segid="sbm2" and resid 68 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 27 and name o) (segid="sbm1" and resid 68 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 27 and name o) (segid="sbm2" and resid 68 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 68 and name o) (segid="sbm1" and resid 27 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 68 and name o) (segid="sbm2" and resid 27 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 68 and name o) (segid="sbm1" and resid 27 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 68 and name o) (segid="sbm2" and resid 27 and name n) 2.4 0 1.1

!amb assign (segid="sbm1" and resid 66 and name o) (segid="sbm1" and resid 29 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 66 and name o) (segid="sbm2" and resid 29 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 66 and name o) (segid="sbm1" and resid 29 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 66 and name o) (segid="sbm2" and resid 29 and name n) 2.4 0 1.1
!       NOT SURE ABOUT THIS LAST ONE,  29 begins helix 2 and 30hn-29hn med in both strips


!HELIX #2
assign (segid="sbm1" and resid 28 and name o) (segid="sbm1" and resid 32 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 28 and name o) (segid="sbm2" and resid 32 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 28 and name o) (segid="sbm1" and resid 32 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 28 and name o) (segid="sbm2" and resid 32 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 29 and name o) (segid="sbm1" and resid 33 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 29 and name o) (segid="sbm2" and resid 33 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 29 and name o) (segid="sbm1" and resid 33 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 29 and name o) (segid="sbm2" and resid 33 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 30 and name o) (segid="sbm1" and resid 34 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 30 and name o) (segid="sbm2" and resid 34 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 30 and name o) (segid="sbm1" and resid 34 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 30 and name o) (segid="sbm2" and resid 34 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 31 and name o) (segid="sbm1" and resid 35 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 31 and name o) (segid="sbm2" and resid 35 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 31 and name o) (segid="sbm1" and resid 35 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 31 and name o) (segid="sbm2" and resid 35 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 32 and name o) (segid="sbm1" and resid 36 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 32 and name o) (segid="sbm2" and resid 36 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 32 and name o) (segid="sbm1" and resid 36 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 32 and name o) (segid="sbm2" and resid 36 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 33 and name o) (segid="sbm1" and resid 37 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 33 and name o) (segid="sbm2" and resid 37 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 33 and name o) (segid="sbm1" and resid 37 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 33 and name o) (segid="sbm2" and resid 37 and name n) 2.4 0 1.1
!37hn shows little exchange

assign (segid="sbm1" and resid 34 and name o) (segid="sbm1" and resid 38 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 34 and name o) (segid="sbm2" and resid 38 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 34 and name o) (segid="sbm1" and resid 38 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 34 and name o) (segid="sbm2" and resid 38 and name n) 2.4 0 1.1
!38hn shows little exchange

!amb assign (segid="sbm1" and resid 35 and name o) (segid="sbm1" and resid 39 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 35 and name o) (segid="sbm2" and resid 39 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 35 and name o) (segid="sbm1" and resid 39 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 35 and name o) (segid="sbm2" and resid 39 and name n) 2.4 0 1.1
!       39hn shows some exchange, think helix ends at 38

!amb assign (segid="sbm1" and resid 36 and name o) (segid="sbm1" and resid 40 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 36 and name o) (segid="sbm2" and resid 40 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 36 and name o) (segid="sbm1" and resid 40 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 36 and name o) (segid="sbm2" and resid 40 and name n) 2.4 0 1.1


!amb assign (segid="sbm1" and resid 37 and name o) (segid="sbm1" and resid 41 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 37 and name o) (segid="sbm2" and resid 41 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 37 and name o) (segid="sbm1" and resid 41 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 37 and name o) (segid="sbm2" and resid 41 and name n) 2.4 0 1.1
!       41hn shows some exchange or is weak

!amb assign (segid="sbm1" and resid 38 and name o) (segid="sbm1" and resid 42 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 38 and name o) (segid="sbm2" and resid 42 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 38 and name o) (segid="sbm1" and resid 42 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 38 and name o) (segid="sbm2" and resid 42 and name n) 2.4 0 1.1
!       42hn too weak to see H exchange


!HELIX #3
!amb assign (segid="sbm1" and resid 49 and name o) (segid="sbm1" and resid 53 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 49 and name o) (segid="sbm2" and resid 53 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 49 and name o) (segid="sbm1" and resid 53 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 49 and name o) (segid="sbm2" and resid 53 and name n) 2.4 0 1.1
! not sure but makes sense

assign (segid="sbm1" and resid 50 and name o) (segid="sbm1" and resid 54 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 50 and name o) (segid="sbm2" and resid 54 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 50 and name o) (segid="sbm1" and resid 54 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 50 and name o) (segid="sbm2" and resid 54 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 51 and name o) (segid="sbm1" and resid 55 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 51 and name o) (segid="sbm2" and resid 55 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 51 and name o) (segid="sbm1" and resid 55 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 51 and name o) (segid="sbm2" and resid 55 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 52 and name o) (segid="sbm1" and resid 56 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 52 and name o) (segid="sbm2" and resid 56 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 52 and name o) (segid="sbm1" and resid 56 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 52 and name o) (segid="sbm2" and resid 56 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 53 and name o) (segid="sbm1" and resid 57 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 53 and name o) (segid="sbm2" and resid 57 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 53 and name o) (segid="sbm1" and resid 57 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 53 and name o) (segid="sbm2" and resid 57 and name n) 2.4 0 1.1
! 57hn shows little exchange

assign (segid="sbm1" and resid 54 and name o) (segid="sbm1" and resid 58 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 54 and name o) (segid="sbm2" and resid 58 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 54 and name o) (segid="sbm1" and resid 58 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 54 and name o) (segid="sbm2" and resid 58 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 55 and name o) (segid="sbm1" and resid 59 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 55 and name o) (segid="sbm2" and resid 59 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 55 and name o) (segid="sbm1" and resid 59 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 55 and name o) (segid="sbm2" and resid 59 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 56 and name o) (segid="sbm1" and resid 60 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 56 and name o) (segid="sbm2" and resid 60 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 56 and name o) (segid="sbm1" and resid 60 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 56 and name o) (segid="sbm2" and resid 60 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 57 and name o) (segid="sbm1" and resid 61 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 57 and name o) (segid="sbm2" and resid 61 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 57 and name o) (segid="sbm1" and resid 61 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 57 and name o) (segid="sbm2" and resid 61 and name n) 2.4 0 1.1


assign (segid="sbm1" and resid 58 and name o) (segid="sbm1" and resid 62 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 58 and name o) (segid="sbm2" and resid 62 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 58 and name o) (segid="sbm1" and resid 62 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 58 and name o) (segid="sbm2" and resid 62 and name n) 2.4 0 1.1


!HELIX #4
!assign (segid="sbm1" and resid 69 and name o) (segid="sbm1" and resid 73 and name hn) 1.5 0 1.3
!assign (segid="sbm2" and resid 69 and name o) (segid="sbm2" and resid 73 and name hn) 1.5 0 1.3
!assign (segid="sbm1" and resid 69 and name o) (segid="sbm1" and resid 73 and name n) 2.4 0 1.1
!assign (segid="sbm2" and resid 69 and name o) (segid="sbm2" and resid 73 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 70 and name o) (segid="sbm1" and resid 74 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 70 and name o) (segid="sbm2" and resid 74 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 70 and name o) (segid="sbm1" and resid 74 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 70 and name o) (segid="sbm2" and resid 74 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 71 and name o) (segid="sbm1" and resid 75 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 71 and name o) (segid="sbm2" and resid 75 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 71 and name o) (segid="sbm1" and resid 75 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 71 and name o) (segid="sbm2" and resid 75 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 72 and name o) (segid="sbm1" and resid 76 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 72 and name o) (segid="sbm2" and resid 76 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 72 and name o) (segid="sbm1" and resid 76 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 72 and name o) (segid="sbm2" and resid 76 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 73 and name o) (segid="sbm1" and resid 77 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 73 and name o) (segid="sbm2" and resid 77 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 73 and name o) (segid="sbm1" and resid 77 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 73 and name o) (segid="sbm2" and resid 77 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 74 and name o) (segid="sbm1" and resid 78 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 74 and name o) (segid="sbm2" and resid 78 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 74 and name o) (segid="sbm1" and resid 78 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 74 and name o) (segid="sbm2" and resid 78 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 75 and name o) (segid="sbm1" and resid 79 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 75 and name o) (segid="sbm2" and resid 79 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 75 and name o) (segid="sbm1" and resid 79 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 75 and name o) (segid="sbm2" and resid 79 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 76 and name o) (segid="sbm1" and resid 80 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 76 and name o) (segid="sbm2" and resid 80 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 76 and name o) (segid="sbm1" and resid 80 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 76 and name o) (segid="sbm2" and resid 80 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 77 and name o) (segid="sbm1" and resid 81 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 77 and name o) (segid="sbm2" and resid 81 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 77 and name o) (segid="sbm1" and resid 81 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 77 and name o) (segid="sbm2" and resid 81 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 78 and name o) (segid="sbm1" and resid 82 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 78 and name o) (segid="sbm2" and resid 82 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 78 and name o) (segid="sbm1" and resid 82 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 78 and name o) (segid="sbm2" and resid 82 and name n) 2.4 0 1.1
!       82hn too weak

assign (segid="sbm1" and resid 79 and name o) (segid="sbm1" and resid 83 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 79 and name o) (segid="sbm2" and resid 83 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 79 and name o) (segid="sbm1" and resid 83 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 79 and name o) (segid="sbm2" and resid 83 and name n) 2.4 0 1.1
!       83hn shows little exchange



!HELIX CAPS

!helix 1, N-terminal
assign (segid="sbm1" and resid 1 and name og) (segid="sbm1" and resid 4 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 1 and name og) (segid="sbm2" and resid 4 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 1 and name og) (segid="sbm1" and resid 4 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 1 and name og) (segid="sbm2" and resid 4 and name n) 2.4 0 1.1

assign (segid="sbm1" and resid 4 and name oe1) (segid="sbm1" and resid 1 and name hn) 1.5 0 1.3
assign (segid="sbm2" and resid 4 and name oe1) (segid="sbm2" and resid 1 and name hn) 1.5 0 1.3
assign (segid="sbm1" and resid 4 and name oe1) (segid="sbm1" and resid 1 and name n) 2.4 0 1.1
assign (segid="sbm2" and resid 4 and name oe1) (segid="sbm2" and resid 1 and name n) 2.4 0 1.1

!helix 3
!N-terminal: only half-cap for this one b/c V52 cant reciprocate
!amb assign (segid="sbm1" and resid 49 and name oe1) (segid="sbm1" and resid 52 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 49 and name oe1) (segid="sbm2" and resid 52 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 49 and name oe1) (segid="sbm1" and resid 52 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 49 and name oe1) (segid="sbm2" and resid 52 and name n) 2.4 0 1.1

!C-terminal
!amb assign (segid="sbm1" and resid 59 and name o) (segid="sbm1" and resid 63 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 59 and name o) (segid="sbm2" and resid 63 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 59 and name o) (segid="sbm1" and resid 63 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 59 and name o) (segid="sbm2" and resid 63 and name n) 2.4 0 1.1

!amb assign (segid="sbm1" and resid 60 and name o) (segid="sbm1" and resid 64 and name hn) 1.5 0 1.3
!amb assign (segid="sbm2" and resid 60 and name o) (segid="sbm2" and resid 64 and name hn) 1.5 0 1.3
!amb assign (segid="sbm1" and resid 60 and name o) (segid="sbm1" and resid 64 and name n) 2.4 0 1.1
!amb assign (segid="sbm2" and resid 60 and name o) (segid="sbm2" and resid 64 and name n) 2.4 0 1.1


!Dipolar Coupling Constraints

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 2    and name N   )
!       ( segid="sbm1" and resid 2    and name HN  ) -54.165 45.835
!was -8.33 0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 17   and name N   )
       ( segid="sbm1" and resid 17   and name HN  )  -8.4400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 19   and name N   )
       ( segid="sbm1" and resid 19   and name HN  ) 1.85  0.2  0.2 
! was 1.85

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 22   and name N   )
       ( segid="sbm1" and resid 22   and name HN  ) -6.77  0.2  0.2
! was -6.77 0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 23   and name N   )
       ( segid="sbm1" and resid 23   and name HN  )  5.11  0.2  0.2
!was 5.11 0.0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name N   )
       ( segid="sbm1" and resid 28   and name HN  )  9.11  0.2  0.2 
!was 9.11 0.0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name N   )
       ( segid="sbm1" and resid 29   and name HN  )  11.55  0.2  0.2 
!was 11.55 0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name N   )
       ( segid="sbm1" and resid 30   and name HN  )  -0.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 31   and name N   )
       ( segid="sbm1" and resid 31   and name HN  )  4.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name N   )
       ( segid="sbm1" and resid 33   and name HN  )  4.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name N   )
       ( segid="sbm1" and resid 34   and name HN  )  -2.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name N   )
       ( segid="sbm1" and resid 35   and name HN  )  7.7700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name N   )
       ( segid="sbm1" and resid 52   and name HN  )  0.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 53   and name N   )
       ( segid="sbm1" and resid 53   and name HN  )  -9.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name N   )
       ( segid="sbm1" and resid 57   and name HN  )  -10.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 58   and name N   )
       ( segid="sbm1" and resid 58   and name HN  )  -11.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name N   )
       ( segid="sbm1" and resid 60   and name HN  )  -5.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 61   and name N   )
       ( segid="sbm1" and resid 61   and name HN  )  -11.32  0.2  0.2 
!was -11.32 0

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 64   and name N   )
       ( segid="sbm1" and resid 64   and name HN  )  -2.77  0.2  0.2
!was -2.77 0, but it was out

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 66   and name N   )
       ( segid="sbm1" and resid 66   and name HN  ) -9.80  0.2  0.2
!was -9.800 0, but it was out

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 68   and name N   )
       ( segid="sbm1" and resid 68   and name HN  )  6.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 70   and name N   )
       ( segid="sbm1" and resid 70   and name HN  )  -10.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 73   and name N   )
       ( segid="sbm1" and resid 73   and name HN  )  -10.9800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name N   )
       ( segid="sbm1" and resid 74   and name HN  )  -9.4900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 75   and name N   )
       ( segid="sbm1" and resid 75   and name HN  )  -8.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 77   and name N   )
       ( segid="sbm1" and resid 77   and name HN  )  -11.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name N   )
       ( segid="sbm1" and resid 79   and name HN  )  -9.7900  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 89   and name N   )
!       ( segid="sbm1" and resid 89   and name HN  )  52.0000 48.0000
!was 4.0000 0

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 91   and name N   )
!       ( segid="sbm1" and resid 91   and name HN  )  50.4000 49.6000
!was 0.8 0

!second subunit

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 2    and name N   )
!       ( segid="sbm2" and resid 2    and name HN  )  -54.1650 45.8350

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 17   and name N   )
       ( segid="sbm2" and resid 17   and name HN  )  -8.4400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 19   and name N   )
       ( segid="sbm2" and resid 19   and name HN  )  1.85  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 22   and name N   )
       ( segid="sbm2" and resid 22   and name HN  )  -6.77  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 23   and name N   )
       ( segid="sbm2" and resid 23   and name HN  )  5.11  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name N   ) 
       ( segid="sbm2" and resid 28   and name HN  )  9.11  0.2  0.2   

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name N   )
       ( segid="sbm2" and resid 29   and name HN  )  11.55  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name N   )
       ( segid="sbm2" and resid 30   and name HN  )  -0.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 31   and name N   )
       ( segid="sbm2" and resid 31   and name HN  )  4.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name N   )
       ( segid="sbm2" and resid 33   and name HN  )  4.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name N   )
       ( segid="sbm2" and resid 34   and name HN  )  -2.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name N   )
       ( segid="sbm2" and resid 35   and name HN  )  7.7700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name N   )
       ( segid="sbm2" and resid 52   and name HN  )  0.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 53   and name N   )
       ( segid="sbm2" and resid 53   and name HN  )  -9.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name N   )
       ( segid="sbm2" and resid 57   and name HN  )  -10.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 58   and name N   )
       ( segid="sbm2" and resid 58   and name HN  )  -11.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name N   )
       ( segid="sbm2" and resid 60   and name HN  )  -5.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 61   and name N   )
       ( segid="sbm2" and resid 61   and name HN  )  -11.32  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 64   and name N   )
       ( segid="sbm2" and resid 64   and name HN  )  -2.77  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 66   and name N   )
       ( segid="sbm2" and resid 66   and name HN  )  -9.80  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 68   and name N   )
       ( segid="sbm2" and resid 68   and name HN  )  6.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 70   and name N   )
       ( segid="sbm2" and resid 70   and name HN  )  -10.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name N   )
       ( segid="sbm2" and resid 73   and name HN  )  -10.9800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name N   )
       ( segid="sbm2" and resid 74   and name HN  )  -9.4900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 75   and name N   )
       ( segid="sbm2" and resid 75   and name HN  )  -8.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 77   and name N   )
       ( segid="sbm2" and resid 77   and name HN  )  -11.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name N   )
       ( segid="sbm2" and resid 79   and name HN  )  -9.7900  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name N   )
!       ( segid="sbm2" and resid 89   and name HN  )  52.0000 48.0000

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 91   and name N   )
!       ( segid="sbm2" and resid 91   and name HN  )  50.4000 49.6000 

!Residues transferred over from table 2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name N   )
       ( segid="sbm1" and resid 4    and name HN  )  -1.8400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 5    and name N   )
       ( segid="sbm1" and resid 5    and name HN  )  -6.5500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 6    and name N   )
       ( segid="sbm1" and resid 6    and name HN  )  -8.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name N   )
       ( segid="sbm1" and resid 9    and name HN  )  -9.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name N   )
       ( segid="sbm1" and resid 12   and name HN  )  -5.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 26   and name N   )
       ( segid="sbm1" and resid 26   and name HN  )  -4.79  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 69   and name N   )
       ( segid="sbm1" and resid 69   and name HN  )  9.30  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name N   )
       ( segid="sbm2" and resid 4    and name HN  )  -1.8400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 5    and name N   )
       ( segid="sbm2" and resid 5    and name HN  )  -6.5500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 6    and name N   )
       ( segid="sbm2" and resid 6    and name HN  )  -8.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name N   )
       ( segid="sbm2" and resid 9    and name HN  )  -9.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name N   )
       ( segid="sbm2" and resid 12   and name HN  )  -5.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 26   and name N   )
       ( segid="sbm2" and resid 26   and name HN  )  -4.79  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 69   and name N   )
       ( segid="sbm2" and resid 69   and name HN  )  9.30  0.2  0.2 


!residues 4,5,6,9,12,26,69 were moved to #1 category on 6/9/98

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 1    and name N   )
!       ( segid="sbm1" and resid 1    and name HN  )  8.2000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 3    and name N   )
       ( segid="sbm1" and resid 3    and name HN  )  -7.600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 4    and name N   )
!       ( segid="sbm1" and resid 4    and name HN  )  -1.8400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 5    and name N   )
!       ( segid="sbm1" and resid 5    and name HN  )  -6.5500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 6    and name N   )
!       ( segid="sbm1" and resid 6    and name HN  )  -8.9000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 9    and name N   )
!       ( segid="sbm1" and resid 9    and name HN  )  -9.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 10    and name N   )
       ( segid="sbm1" and resid 10    and name HN  )  -7.000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 12   and name N   )
!       ( segid="sbm1" and resid 12   and name HN  )  -5.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name N   )
       ( segid="sbm1" and resid 13   and name HN  )  -9.4300  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 14   and name N   )
!       ( segid="sbm1" and resid 14   and name HN  )  -6.4000  0.2  0.2
!back in 980211, poor peak shape/very weak in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 15   and name N   )
!       ( segid="sbm1" and resid 15   and name HN  )  -3.8200  0.2  0.2
!back in 980211, very poor peak shape and weak in LC
!back out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 20   and name N   ) 
       ( segid="sbm1" and resid 20   and name HN  )  -8.900  0.2  0.2
!back in 980205, out again 980206 b/c RAMA vio

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 25   and name N   )
!       ( segid="sbm1" and resid 25   and name HN  )  1.700  0.2  0.2 
!back in 980205

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 26   and name N   )
       ( segid="sbm1" and resid 26   and name HN  )  -4.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name N   )
       ( segid="sbm1" and resid 27   and name HN  )  2.1500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 36   and name N   )
       ( segid="sbm1" and resid 36   and name HN  )  11.9000  0.2  0.2
!overlap with 11/13 could be a real problem here

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 39   and name N   )
       ( segid="sbm1" and resid 39   and name HN  ) 13.5000  0.2  0.2 
!back in 980205

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name N   )
!       ( segid="sbm1" and resid 40   and name HN  )  -0.9000  0.2  0.2
!back in 980205, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 42   and name N   )
       ( segid="sbm1" and resid 42   and name HN  ) -8.8000  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 45   and name N   )
       ( segid="sbm1" and resid 45   and name HN  )  1.700  0.2  0.2 
!back in 980205

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 46   and name N   )
       ( segid="sbm1" and resid 46   and name HN  ) -10.000  0.2  0.2 
!back in 980205
!back out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 48   and name N   )
       ( segid="sbm1" and resid 48   and name HN  ) -1.4700  0.2  0.2 
!back in 980211, poor pk shape/weak in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 50   and name N   )
       ( segid="sbm1" and resid 50   and name HN  ) -10.3000  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name N   )
       ( segid="sbm1" and resid 51   and name HN  ) -12.2000  0.2  0.2 
!back in 980205, out 980311 b/c vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 56   and name N   )
       ( segid="sbm1" and resid 56   and name HN  )  -3.5000  0.2  0.2
!ovlps A9 in LC, causes RAMA vios, no b/c RAMA vios w/o it
! out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name N   )
       ( segid="sbm1" and resid 59   and name HN  )  -4.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name N   )
       ( segid="sbm1" and resid 63   and name HN  )  5.6000  0.2  0.2 
!back in 980205, out 980311 - talos vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 65   and name N   )
       ( segid="sbm1" and resid 65   and name HN  )  10.060  0.2  0.2 
!back in 980211

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name N   )
       ( segid="sbm1" and resid 67   and name HN  )  11.5000  0.2  0.2
!back in 980205, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 69   and name N   )
       ( segid="sbm1" and resid 69   and name HN  )  9.3000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 71   and name N   )
!       ( segid="sbm2" and resid 71   and name HN  )  -6.3400  0.2  0.2
!back in 980211, ovlps 76 in LC
!out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 76   and name N   )
!       ( segid="sbm1" and resid 76   and name HN  )  -8.0000  0.2  0.2
!overlap in LC data

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 80   and name N   )
       ( segid="sbm1" and resid 80   and name HN  ) -12.3300  0.2  0.2 
!poor peak shape in both LC & iso, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 83   and name N   )
       ( segid="sbm1" and resid 83   and name HN  )  -11.5000  0.2  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 88   and name N   )
!       ( segid="sbm1" and resid 88   and name HN  )  -3.2000  0.2  0.2
! wk peaks in LC, remove 980313 vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 90   and name N   )
!       ( segid="sbm1" and resid 90   and name HN  )  51.0500 48.9500


!second subunit


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 1    and name N   )
!       ( segid="sbm2" and resid 1    and name HN  )  54.1000 45.9000

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 3    and name N   )
       ( segid="sbm2" and resid 3    and name HN  )  -7.600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 4    and name N   )
!       ( segid="sbm2" and resid 4    and name HN  )  -1.8400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 5    and name N   )
!       ( segid="sbm2" and resid 5    and name HN  )  -6.5500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 6    and name N   )
!       ( segid="sbm2" and resid 6    and name HN  )  -8.9000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 9    and name N   )
!       ( segid="sbm2" and resid 9    and name HN  )  -9.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 10    and name N   )
       ( segid="sbm2" and resid 10    and name HN  )  -7.000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 12   and name N   )
!       ( segid="sbm2" and resid 12   and name HN  )  -5.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name N   )
       ( segid="sbm2" and resid 13   and name HN  )  -9.4300  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 14   and name N   )
!       ( segid="sbm2" and resid 14   and name HN  )  -6.4000  0.2  0.2
!back in 980211, poor peak shape/very weak in LC, out 980312

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 15   and name N   )
!       ( segid="sbm2" and resid 15   and name HN  )  -3.8200  0.2  0.2
!back in 980211, very poor peak shape and weak in LC
!back out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 20   and name N   )
       ( segid="sbm2" and resid 20   and name HN  ) -8.900  0.2  0.2 
!back in 980205, out again 980206 b/c RAMA vio

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 25   and name N   )
!       ( segid="sbm2" and resid 25   and name HN  ) 1.70  0.2  0.2 
!back in 980205

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 26   and name N   )
       ( segid="sbm2" and resid 26   and name HN  )  -4.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name N   )
       ( segid="sbm2" and resid 27   and name HN  )  2.1500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 36   and name N   )
       ( segid="sbm2" and resid 36   and name HN  )  11.9000  0.2  0.2

assign ( resid 500  and name OO  )
      ( resid 500  and name Z   )
      ( resid 500  and name X   )
      ( resid 500  and name Y   )
      ( segid="sbm2" and resid 39   and name N   )
      ( segid="sbm2" and resid 39   and name HN  )  13.500  0.2  0.2 
!back in 980205

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name N   )
!       ( segid="sbm2" and resid 40   and name HN  )  -0.9000  0.2  0.2
!back in 980205, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 42   and name N   )
       ( segid="sbm2" and resid 42   and name HN  ) -8.800  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 45   and name N   )
       ( segid="sbm2" and resid 45   and name HN  ) 1.700  0.2  0.2 
!back in 980205

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 46   and name N   )
       ( segid="sbm2" and resid 46   and name HN  ) -10.00  0.2  0.2 
!back in 980205
!back out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 48   and name N   )
       ( segid="sbm2" and resid 48   and name HN  )  -1.470  0.2  0.2
!back in 980211, poor pk shape/weak in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 50   and name N   )
       ( segid="sbm2" and resid 50   and name HN  ) -10.300  0.2  0.2
!
! overlap with K24 for this peak DJW removed
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name N   )
       ( segid="sbm2" and resid 51   and name HN  ) -12.200  0.2  0.2
!back in 980205, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 56   and name N   )
       ( segid="sbm2" and resid 56   and name HN  )  -3.5000  0.2  0.2
!ovlps A9 in LC, causes RAMA vios, no b/c RAMA vios w/o it
! out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name N   )
       ( segid="sbm2" and resid 59   and name HN  )  -4.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 63   and name N   )
       ( segid="sbm2" and resid 63   and name HN  )  5.600  0.2  0.2 
!back in 980205, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 65   and name N   )
       ( segid="sbm2" and resid 65   and name HN  )   10.060  0.2  0.2
!back in 980211

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name N   )
       ( segid="sbm2" and resid 67   and name HN  )  11.500  0.2  0.2
!back in 980205, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 69   and name N   )
       ( segid="sbm2" and resid 69   and name HN  )  9.3000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 71   and name N   )
!       ( segid="sbm2" and resid 71   and name HN  )  -6.3400  0.2  0.2
!back in 980211, ovlps 76 in LC
!out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 76   and name N   )
!       ( segid="sbm2" and resid 76   and name HN  )  -8.0000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 80   and name N   )
       ( segid="sbm2" and resid 80   and name HN  ) -12.330  0.2  0.2
!poor peak shape in both LC & iso, out 980312

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 83   and name N   )
       ( segid="sbm2" and resid 83   and name HN  ) -11.500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 88   and name N   )
!       ( segid="sbm2" and resid 88   and name HN  )  -3.2000  0.2  0.2
! out 980313, wk pk in lc, vios
 
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 90   and name N   )
!       ( segid="sbm2" and resid 90   and name HN  )  51.0500 48.9500

!This is a test file

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 1    and name CA  )
!       ( segid="sbm1" and resid 1    and name HA  )  57.6900 42.3100 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 8    and name CA  )
       ( segid="sbm1" and resid 8    and name HA  )  3.7800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name CA  )
       ( segid="sbm1" and resid 9    and name HA  )  -2.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 14   and name CA  )
       ( segid="sbm1" and resid 14   and name HA  )  -3.4300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 16   and name CA  )
       ( segid="sbm1" and resid 16   and name HA  )  -8.6600  0.2  0.2

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 19   and name CA  )
       ( segid="sbm1" and resid 19   and name HA#  )  28.4000 0.2 0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 20   and name CA  )
       ( segid="sbm1" and resid 20   and name HA  )  20.25 0.2 0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 21   and name CA  )
       ( segid="sbm1" and resid 21   and name HA  )  -14.87 0.2 0.2 


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 22   and name CA  )
       ( segid="sbm1" and resid 22   and name HA#  )  -1.16 0.2 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 24   and name CA  )
!       ( segid="sbm1" and resid 24   and name HA  )  -5.62 0.2 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 25   and name CA  )
!       ( segid="sbm1" and resid 25   and name HA  )  15.63 0.2 0.2 

!residues 22-25 out since this region is flexible based on Keith's data (DJW removed)

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 26   and name CA  )
       ( segid="sbm1" and resid 26   and name HA  )  -17.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name CA  )
       ( segid="sbm1" and resid 27   and name HA  )  -4.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name CA  )
       ( segid="sbm1" and resid 28   and name HA  )  26.9200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name CA  )
       ( segid="sbm1" and resid 29   and name HA  )  -4.05  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 31   and name CA  )
       ( segid="sbm1" and resid 31   and name HA  )  7.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 32   and name CA  )
       ( segid="sbm1" and resid 32   and name HA  )  24.3800  0.2  0.2
!use ave of PIPP and nmrD values - was 24.68

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name CA  )
       ( segid="sbm1" and resid 33   and name HA  )  -22.2900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name CA  )
       ( segid="sbm1" and resid 34   and name HA  )  -15.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name CA  )
       ( segid="sbm1" and resid 35   and name HA  )  31.2500  0.2  0.2
!used ave of nmrD and PIPP - PIPP = 31.95

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 36   and name CA  )
       ( segid="sbm1" and resid 36   and name HA  )  -0.9600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 38   and name CA  )
       ( segid="sbm1" and resid 38   and name HA  )  -5.4300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 48   and name CA  )
       ( segid="sbm1" and resid 48   and name HA  )  2.61  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 49   and name CA  )
       ( segid="sbm1" and resid 49   and name HA  )  -15.84  0.2  0.2  

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 50   and name CA  )
!       ( segid="sbm1" and resid 50   and name HA  )  5.50  0.2  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 51   and name CA  )
!       ( segid="sbm1" and resid 51   and name HA  )  -13.27  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name CA  )
       ( segid="sbm1" and resid 52   and name HA  )  29.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 53   and name CA  )
       ( segid="sbm1" and resid 53   and name HA  )  -15.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 54   and name CA  )
       ( segid="sbm1" and resid 54   and name HA  )  2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 55   and name CA  )
       ( segid="sbm1" and resid 55   and name HA  )  11.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 56   and name CA  )
       ( segid="sbm1" and resid 56   and name HA  )  2.8300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name CA  )
       ( segid="sbm1" and resid 57   and name HA  )  -9.2900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 58   and name CA  )
       ( segid="sbm1" and resid 58   and name HA  )  -14.9300  0.2  0.2
!checked it 980125 - OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name CA  )
       ( segid="sbm1" and resid 59   and name HA  )  31.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name CA  )
       ( segid="sbm1" and resid 60   and name HA  )  -12.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 62   and name CA  )
       ( segid="sbm1" and resid 62   and name HA  )  -6.71  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name CA  )
       ( segid="sbm1" and resid 63   and name HA  )  4.67  0.2  0.2 
!checked it 980125 - OK

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 64   and name CA  )
       ( segid="sbm1" and resid 64   and name HA# )  -6.54  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 65   and name CA  )
       ( segid="sbm1" and resid 65   and name HA  )  30.94  0.2  0.2 

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 66   and name CA  )
       ( segid="sbm1" and resid 66   and name HA# )  -12.09  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 70   and name CA  )
       ( segid="sbm1" and resid 70   and name HA  )  3.3700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 71   and name CA  )
       ( segid="sbm1" and resid 71   and name HA  )  7.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 72   and name CA  )
       ( segid="sbm1" and resid 72   and name HA  )  -8.3500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
        ( segid="sbm1" and resid 73   and name CA  )
        ( segid="sbm1" and resid 73   and name HA  )  -10.5200  0.2  0.2
!checked it 980125 - OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name CA  )
       ( segid="sbm1" and resid 74   and name HA  )  25.3300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 75   and name CA  )
       ( segid="sbm1" and resid 75   and name HA  )  -18.5400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name CA  )
       ( segid="sbm1" and resid 79   and name HA  )  -15.5900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 80   and name CA  )
       ( segid="sbm1" and resid 80   and name HA  )  -0.54  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 88   and name CA  )
       ( segid="sbm1" and resid 88   and name HA  )  -1.47  0.2  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 89   and name CA  )
!       ( segid="sbm1" and resid 89   and name HA  )  0.7800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 90   and name CA  )
!       ( segid="sbm1" and resid 90   and name HA  )  53.8100 46.1900 


!SECOND SUBUNIT

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 1    and name CA  )
!       ( segid="sbm2" and resid 1    and name HA  )  57.6900 42.3100

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 8    and name CA  )
       ( segid="sbm2" and resid 8    and name HA  )  3.7800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name CA  )
       ( segid="sbm2" and resid 9    and name HA  )  -2.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 14   and name CA  )
       ( segid="sbm2" and resid 14   and name HA  )  -3.4300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 16   and name CA  )
       ( segid="sbm2" and resid 16   and name HA  )  -8.6600  0.2  0.2

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 19   and name CA  )
       ( segid="sbm2" and resid 19   and name HA#  ) 28.400  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 20   and name CA  )
       ( segid="sbm2" and resid 20   and name HA  )  20.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 21   and name CA  )
       ( segid="sbm2" and resid 21   and name HA  )  -14.8700  0.2  0.2

!GLY
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 22   and name CA  )
       ( segid="sbm2" and resid 22   and name HA#  )  -1.1600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 24   and name CA  )
!       ( segid="sbm2" and resid 24   and name HA  )  -5.6200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 25   and name CA  )
!       ( segid="sbm2" and resid 25   and name HA  )  15.6300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 26   and name CA  )
       ( segid="sbm2" and resid 26   and name HA  )  -17.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name CA  )
       ( segid="sbm2" and resid 27   and name HA  )  -4.6000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name CA  )
       ( segid="sbm2" and resid 28   and name HA  )  26.9200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name CA  )   
       ( segid="sbm2" and resid 29   and name HA  )  -4.0500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 31   and name CA  )
       ( segid="sbm2" and resid 31   and name HA  )  7.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 32   and name CA  )
       ( segid="sbm2" and resid 32   and name HA  )  24.3800  0.2  0.2
!use ave of PIPP and nmrD values - was 24.68

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name CA  )
       ( segid="sbm2" and resid 33   and name HA  )  -22.2900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name CA  )
       ( segid="sbm2" and resid 34   and name HA  )  -15.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name CA  )
       ( segid="sbm2" and resid 35   and name HA  )  31.2500  0.2  0.2
!used ave of nmrD and PIPP - PIPP = 31.95

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 36   and name CA  )
       ( segid="sbm2" and resid 36   and name HA  )  -0.9600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 38   and name CA  )
       ( segid="sbm2" and resid 38   and name HA  )  -5.4300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 48   and name CA  )
       ( segid="sbm2" and resid 48   and name HA  )  2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 49   and name CA  )
       ( segid="sbm2" and resid 49   and name HA  )  -15.8400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 50   and name CA  )
!       ( segid="sbm2" and resid 50   and name HA  )  5.5000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 51   and name CA  )
!       ( segid="sbm2" and resid 51   and name HA  )  -13.2700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name CA  )
       ( segid="sbm2" and resid 52   and name HA  )  29.5700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 53   and name CA  )
       ( segid="sbm2" and resid 53   and name HA  )  -15.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 54   and name CA  )
       ( segid="sbm2" and resid 54   and name HA  )  2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 55   and name CA  )
       ( segid="sbm2" and resid 55   and name HA  )  11.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 56   and name CA  )
       ( segid="sbm2" and resid 56   and name HA  )  2.8300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name CA  )
       ( segid="sbm2" and resid 57   and name HA  )  -9.2900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 58   and name CA  )
       ( segid="sbm2" and resid 58   and name HA  )  -14.9300  0.2  0.2
!checked it 980125 - OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name CA  )
       ( segid="sbm2" and resid 59   and name HA  )  31.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name CA  )
       ( segid="sbm2" and resid 60   and name HA  )  -12.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 62   and name CA  )
       ( segid="sbm2" and resid 62   and name HA  )  -6.7100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 63   and name CA  )
!       ( segid="sbm2" and resid 63   and name HA  )  4.6500  0.2  0.2
!checked it 980125 - OK

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 64   and name CA  )
!       ( segid="sbm2" and resid 64   and name HA#  )  -6.5400  0.2  0.2
!In flexible region w/o Ca (DJW removed)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 65   and name CA  )
!       ( segid="sbm2" and resid 65   and name HA  )  30.9400  0.2  0.2

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 66   and name CA  )
!       ( segid="sbm2" and resid 66   and name HA#  )  -12.0900  0.2  0.2
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 70   and name CA  )
       ( segid="sbm2" and resid 70   and name HA  )  3.3700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 71   and name CA  )
       ( segid="sbm2" and resid 71   and name HA  )  7.6900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 72   and name CA  )
       ( segid="sbm2" and resid 72   and name HA  )  -8.3500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name CA  )
       ( segid="sbm2" and resid 73   and name HA  )  -10.5200  0.2  0.2
!checked it 980125 - OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name CA  )
       ( segid="sbm2" and resid 74   and name HA  )  25.3300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 75   and name CA  )
       ( segid="sbm2" and resid 75   and name HA  )  -18.5400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name CA  )
       ( segid="sbm2" and resid 79   and name HA  )  -15.5900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 80   and name CA  )
       ( segid="sbm2" and resid 80   and name HA  )  -0.5400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 88   and name CA  )
!       ( segid="sbm2" and resid 88   and name HA  )  -50.7350 49.2650         ! -1.4700  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name CA  )
!       ( segid="sbm2" and resid 89   and name HA  )  0.7800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 90   and name CA  )
!       ( segid="sbm2" and resid 90   and name HA  ) 53.8100 46.1900            ! 7.6200  0.2  0.2

!residues from the 2nd tier that are now 1st tier (6/9/98)

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name CA  )
       ( segid="sbm1" and resid 30   and name HA  )  -26.0000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 41   and name CA  )
       ( segid="sbm1" and resid 41   and name HA  )  22.1500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 68   and name CA  )
       ( segid="sbm1" and resid 68   and name HA  )  22.5300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 76   and name CA  )
       ( segid="sbm1" and resid 76   and name HA  )  -0.0100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name CA  )
       ( segid="sbm2" and resid 30   and name HA  )  -26.0000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 41   and name CA  )
       ( segid="sbm2" and resid 41   and name HA  )  22.1500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 68   and name CA  )
       ( segid="sbm2" and resid 68   and name HA  )  22.5300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 76   and name CA  )
       ( segid="sbm2" and resid 76   and name HA  )  -0.0100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 0    and name CA  )
!       ( segid="sbm1" and resid 0    and name HA  )  55.8600 44.1400        !11.7200  0.2  0.2
!S1a gives 13.24, S1b gives 10.20, ave = 11.72

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 2    and name CA  )
!       ( segid="sbm1" and resid 2    and name HA  )  52.6600 47.3400         !7.5600  0.2  0.2
!ave of 3a=5.32 and 3b=9.8 I took the lower one for the limit setting (5.32)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 3    and name CA  )
!       ( segid="sbm1" and resid 3    and name HA  )  -55.9700 44.0300         !-11.94  0.2  0.2
!pks for 4b too wk in LC - use 4a only - changed from 15.0 acd
!out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name CA  )
       ( segid="sbm1" and resid 4    and name HA  )  30.9700  0.2  0.2
!viol/amb - 3 sets pks give different values
!out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 5    and name CA  )
       ( segid="sbm1" and resid 5    and name HA  )  -23.7000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 6    and name CA  )
       ( segid="sbm1" and resid 6    and name HA  )  3.4700  0.2  0.2
!slight ovlp w/ 38HN (37CaHa)

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 10   and name CA  )
       ( segid="sbm1" and resid 10   and name HA  )  -16.32  0.2  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 10   and name CA  )
       ( segid="sbm2" and resid 10   and name HA  )  -16.32  0.2  0.2

!very weak peak, should probably remove later

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 11   and name CA  )
       ( segid="sbm1" and resid 11   and name HA  )  32.7000  0.2  0.2
!AMB - upfield pk in LC ovlped - out 980227

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name CA  )
       ( segid="sbm1" and resid 12   and name HA  )  -25.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name CA  )
       ( segid="sbm1" and resid 13   and name HA  )  4.7000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 30   and name CA  )
!       ( segid="sbm1" and resid 30   and name HA  )  -26.0000  0.2  0.2
!peak wk and poor shape proton shift off by 6 Hz when top and bottom pk compared

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 37   and name CA  )
       ( segid="sbm1" and resid 37   and name HA  )  -29.5100  0.2  0.2
!slight ovlp with 7HN (6CaHa)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 39   and name CA  )
!       ( segid="sbm1" and resid 39   and name HA  )  68.6650 31.3350         !37.3300  0.2  0.2
!remove b/c larege vios, back in 980211, back out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name CA  )
!       ( segid="sbm1" and resid 40   and name HA  )  7.8000  0.2  0.2
!amb assignment for 3 multiples of S41

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 41   and name CA  )
!       ( segid="sbm1" and resid 41   and name HA  )  22.1500  0.2  0.2
!moved to 1st tier

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 44   and name CA  )
!       ( segid="sbm1" and resid 44   and name HA  )  58.0800 41.9200        !16.1600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 45   and name CA  )
!       ( segid="sbm1" and resid 45   and name HA  )  -51.975 48.025          !-3.9500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name CA  )
       ( segid="sbm1" and resid 67   and name HA  )  15.2000  0.2  0.2
!wk peak in LC - out 031198

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 68   and name CA  )
!       ( segid="sbm1" and resid 68   and name HA  )  22.5300  0.2  0.2
!very wk & poor pk shape in LC; but still ok and moved to 1st tier

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 69   and name CA  )
!       ( segid="sbm1" and resid 69   and name HA  )  -52.1400 47.8600         !-4.2800  0.2  0.2
!wk and poor pk shape in LC 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 76   and name CA  )
!       ( segid="sbm1" and resid 76   and name HA  )  -0.0100  0.2  0.2
!wk and poor pk shape in LC; also 8Hz diff in proton peaks here 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 77   and name CA  )
!       ( segid="sbm1" and resid 77   and name HA  )  -10.0300  0.2  0.2
!vio - pks max at different planes and slightly ovlped in LC
!back in 980211, back out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 0   and name CA  )
!       ( segid="sbm2" and resid 0   and name HA  )   55.8600 44.1400

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 2   and name CA  )
!       ( segid="sbm2" and resid 2   and name HA  )   52.6600 47.3400 


!assign ( resid 500  and name OO  ) 
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 3    and name CA  )
!       ( segid="sbm2" and resid 3    and name HA  ) -55.9700 44.0300      ! -11.94  0.2  0.2
!pks for 4b too wk in LC - use 4a only - changed from 15.0 acd
!out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name CA  )
       ( segid="sbm2" and resid 4    and name HA  )  30.9700  0.2  0.2
!viol/amb - 3 sets pks give different values
!out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 5    and name CA  )
       ( segid="sbm2" and resid 5    and name HA  )  -23.7000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 6    and name CA  )
       ( segid="sbm2" and resid 6    and name HA  )  3.4700  0.2  0.2
!slight ovlp w/ 38HN (37CaHa)

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 11   and name CA  )
       ( segid="sbm2" and resid 11   and name HA  )  32.7000  0.2  0.2
!AMB - upfield pk in LC ovlped - out 980227

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name CA  )
       ( segid="sbm2" and resid 12   and name HA  )  -25.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name CA  )
       ( segid="sbm2" and resid 13   and name HA  )  4.7000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 30   and name CA  )
!       ( segid="sbm2" and resid 30   and name HA  )  -26.0000  0.2  0.2
!peak wk and poor shape

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 37   and name CA  )
       ( segid="sbm2" and resid 37   and name HA  )  -29.5100  0.2  0.2
!slight ovlp with 7HN (6CaHa)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 39   and name CA  )
!       ( segid="sbm2" and resid 39   and name HA  )  68.6650 31.3350          !37.3300  0.2  0.2
!remove b/c larege vios, back in 980211, back out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name CA  )
!       ( segid="sbm2" and resid 40   and name HA  )  7.8000  0.2  0.2
!amb assignment for 3 multiples of S41

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 41   and name CA  )
!       ( segid="sbm2" and resid 41   and name HA  )  22.1500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 44   and name CA  )
!       ( segid="sbm2" and resid 44   and name HA  )  58.0800 41.9200        !16.1600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 45   and name CA  )
!       ( segid="sbm2" and resid 45   and name HA  )  -51.9750 48.0250        !-3.9500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name CA  )
       ( segid="sbm2" and resid 67   and name HA  )  15.2000  0.2  0.2
!wk peak in LC - out 031198

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 68   and name CA  )
!       ( segid="sbm2" and resid 68   and name HA  )  22.5300  0.2  0.2
!very wk & poor pk shape in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 69   and name CA  )
!       ( segid="sbm2" and resid 69   and name HA  )  -52.1400 47.8600        !-4.2800  0.2  0.2
!wk and poor pk shape in LC 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 76   and name CA  )
!       ( segid="sbm2" and resid 76   and name HA  )  -0.0100  0.2  0.2
!wk and poor pk shape in LC 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 77   and name CA  )
!       ( segid="sbm2" and resid 77   and name HA  )  -10.0300  0.2  0.2
!vio - pks max at different planes and slightly ovlped in LC
!back in 980211, back out 980227

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 78   and name CA  )
!       ( segid="sbm2" and resid 78   and name HA  )  27.8200  0.2  0.2


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 1    and name CA  )
       ( segid="sbm1" and resid 1    and name HA  )  61.6900 50 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 8    and name CA  )
!       ( segid="sbm1" and resid 8    and name HA  )  3.7800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 9    and name CA  )
!       ( segid="sbm1" and resid 9    and name HA  )  -2.5700  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 14   and name CA  )
!        ( segid="sbm1" and resid 14   and name HA  )  -3.4300  0.2  0.2


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 16   and name CA  )
!       ( segid="sbm1" and resid 16   and name HA  )  -8.6600  0.2  0.2

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 19   and name CA  )
!       ( segid="sbm1" and resid 19   and name HA#  )  28.4000 0.2 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 20   and name CA  )
!       ( segid="sbm1" and resid 20   and name HA  )  20.25 0.2 0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 21   and name CA  )
!       ( segid="sbm1" and resid 21   and name HA  )  -14.87 0.2 0.2 


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 22   and name CA  )
!       ( segid="sbm1" and resid 22   and name HA#  )  -1.16 0.2 0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 24   and name CA  )
       ( segid="sbm1" and resid 24   and name HA  )  -55.62 0.2 50 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 25   and name CA  )
       ( segid="sbm1" and resid 25   and name HA  )  65.63  50  0.2 

!residues 22-25 out since this region is flexible based on Keith's data (DJW removed)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 26   and name CA  )
!       ( segid="sbm1" and resid 26   and name HA  )  -17.1800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 27   and name CA  )
!       ( segid="sbm1" and resid 27   and name HA  )  -4.6000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!      ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 28   and name CA  )
!       ( segid="sbm1" and resid 28   and name HA  )  26.9200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 29   and name CA  )
!       ( segid="sbm1" and resid 29   and name HA  )  -4.05  0.2  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 31   and name CA  )
!       ( segid="sbm1" and resid 31   and name HA  )  7.7200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 32   and name CA  )
!       ( segid="sbm1" and resid 32   and name HA  )  24.3800  0.2  0.2
!!use ave of PIPP and nmrD values - was 24.68

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 33   and name CA  )
!       ( segid="sbm1" and resid 33   and name HA  )  -22.2900  0.2  0.2
!
!iassign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 34   and name CA  )
!       ( segid="sbm1" and resid 34   and name HA  )  -15.7200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 35   and name CA  )
!       ( segid="sbm1" and resid 35   and name HA  )  31.2500  0.2  0.2
!used ave of nmrD and PIPP - PIPP = 31.95

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 36   and name CA  )
!       ( segid="sbm1" and resid 36   and name HA  )  -0.9600  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 38   and name CA  )
!       ( segid="sbm1" and resid 38   and name HA  )  -5.4300  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 48   and name CA  )
!       ( segid="sbm1" and resid 48   and name HA  )  2.61  0.2  0.2 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 49   and name CA  )
!       ( segid="sbm1" and resid 49   and name HA  )  -15.84  0.2  0.2  

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 50   and name CA  )
       ( segid="sbm1" and resid 50   and name HA  )  55.50 50  0.2 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name CA  )
       ( segid="sbm1" and resid 51   and name HA  )  -63.27  0.2  50 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 52   and name CA  )
!       ( segid="sbm1" and resid 52   and name HA  )  29.5700  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 53   and name CA  )
!       ( segid="sbm1" and resid 53   and name HA  )  -15.4800  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 54   and name CA  )
!       ( segid="sbm1" and resid 54   and name HA  )  2.6100  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 55   and name CA  )
!       ( segid="sbm1" and resid 55   and name HA  )  11.5600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 56   and name CA  )
!       ( segid="sbm1" and resid 56   and name HA  )  2.8300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 57   and name CA  )
!       ( segid="sbm1" and resid 57   and name HA  )  -9.2900  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 58   and name CA  )
!       ( segid="sbm1" and resid 58   and name HA  )  -14.9300  0.2  0.2
!checked it 980125 - OK

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 59   and name CA  )
!       ( segid="sbm1" and resid 59   and name HA  )  31.5600  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 60   and name CA  )
!       ( segid="sbm1" and resid 60   and name HA  )  -12.3400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 62   and name CA  )
!       ( segid="sbm1" and resid 62   and name HA  )  -56.71  0.2 50 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 63   and name CA  )
!       ( segid="sbm1" and resid 63   and name HA  )  54.67  50 0.2 
!checked it 980125 - OK

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 64   and name CA  )
!       ( segid="sbm1" and resid 64   and name HA# )  -56.54 0.2 50 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 65   and name CA  )
!       ( segid="sbm1" and resid 65   and name HA  )  80.94  50  0.2 
!
!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 66   and name CA  )
!       ( segid="sbm1" and resid 66   and name HA# )  -62.09  0.2  50 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 70   and name CA  )
!       ( segid="sbm1" and resid 70   and name HA  )  3.3700  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 71   and name CA  )
!       ( segid="sbm1" and resid 71   and name HA  )  7.6900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 72   and name CA  )
!       ( segid="sbm1" and resid 72   and name HA  )  -8.3500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!        ( segid="sbm1" and resid 73   and name CA  )
!        ( segid="sbm1" and resid 73   and name HA  )  -10.5200  0.2  0.2
!checked it 980125 - OK

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 74   and name CA  )
!       ( segid="sbm1" and resid 74   and name HA  )  25.3300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 75   and name CA  )
!       ( segid="sbm1" and resid 75   and name HA  )  -18.5400  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 79   and name CA  )
!       ( segid="sbm1" and resid 79   and name HA  )  -15.5900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 80   and name CA  )
!       ( segid="sbm1" and resid 80   and name HA  )  -0.54  0.2  0.2 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 88   and name CA  )
!       ( segid="sbm1" and resid 88   and name HA  )  -1.47  0.2  0.2 
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 89   and name CA  )
       ( segid="sbm1" and resid 89   and name HA  )  50.7800  50  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 90   and name CA  )
       ( segid="sbm1" and resid 90   and name HA  ) 57.62 50 0.2 


!SECOND SUBUNIT

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 1    and name CA  )
       ( segid="sbm2" and resid 1    and name HA  )  67.7  50  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 8    and name CA  )
!       ( segid="sbm2" and resid 8    and name HA  )  3.7800  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 9    and name CA  )
!       ( segid="sbm2" and resid 9    and name HA  )  -2.5700  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 14   and name CA  )
!       ( segid="sbm2" and resid 14   and name HA  )  -3.4300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 16   and name CA  )
!       ( segid="sbm2" and resid 16   and name HA  )  -8.6600  0.2  0.2
!
!!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 19   and name CA  )
!       ( segid="sbm2" and resid 19   and name HA#  ) 28.400  0.2  0.2 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 20   and name CA  )
!       ( segid="sbm2" and resid 20   and name HA  )  20.2500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 21   and name CA  )
!       ( segid="sbm2" and resid 21   and name HA  )  -14.8700  0.2  0.2
!
!!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 22   and name CA  )
!       ( segid="sbm2" and resid 22   and name HA#  )  -1.1600  0.2  0.2
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 24   and name CA  )
       ( segid="sbm2" and resid 24   and name HA  )  -55.6200  0.2 50 

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 25   and name CA  )
       ( segid="sbm2" and resid 25   and name HA  )  65.6300  50  0.2 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 26   and name CA  )
!       ( segid="sbm2" and resid 26   and name HA  )  -17.1800  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 27   and name CA  )
!       ( segid="sbm2" and resid 27   and name HA  )  -4.6000  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 28   and name CA  )
!       ( segid="sbm2" and resid 28   and name HA  )  26.9200  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 29   and name CA  )   
!       ( segid="sbm2" and resid 29   and name HA  )  -4.0500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 31   and name CA  )
!       ( segid="sbm2" and resid 31   and name HA  )  7.7200  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 32   and name CA  )
!       ( segid="sbm2" and resid 32   and name HA  )  24.3800  0.2  0.2
!!use ave of PIPP and nmrD values - was 24.68
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 33   and name CA  )
!       ( segid="sbm2" and resid 33   and name HA  )  -22.2900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 34   and name CA  )
!       ( segid="sbm2" and resid 34   and name HA  )  -15.7200  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 35   and name CA  )
!       ( segid="sbm2" and resid 35   and name HA  )  31.2500  0.2  0.2
!!used ave of nmrD and PIPP - PIPP = 31.95
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 36   and name CA  )
!       ( segid="sbm2" and resid 36   and name HA  )  -0.9600  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 38   and name CA  )
!       ( segid="sbm2" and resid 38   and name HA  )  -5.4300  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 48   and name CA  )
!       ( segid="sbm2" and resid 48   and name HA  )  2.6100  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 49   and name CA  )
!       ( segid="sbm2" and resid 49   and name HA  )  -15.8400  0.2  0.2
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 50   and name CA  )
       ( segid="sbm2" and resid 50   and name HA  )  55.5000  50  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name CA  )
       ( segid="sbm2" and resid 51   and name HA  )  -63.2700  0.2 50 

!assign ( resid 500  and name OO  )
!!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 52   and name CA  )
!       ( segid="sbm2" and resid 52   and name HA  )  29.5700  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 53   and name CA  )
!       ( segid="sbm2" and resid 53   and name HA  )  -15.4800  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 54   and name CA  )
!       ( segid="sbm2" and resid 54   and name HA  )  2.6100  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 55   and name CA  )
!       ( segid="sbm2" and resid 55   and name HA  )  11.5600  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 56   and name CA  )
!       ( segid="sbm2" and resid 56   and name HA  )  2.8300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 57   and name CA  )
!       ( segid="sbm2" and resid 57   and name HA  )  -9.2900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 58   and name CA  )
!       ( segid="sbm2" and resid 58   and name HA  )  -14.9300  0.2  0.2
!!checked it 980125 - OK
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 59   and name CA  )
!       ( segid="sbm2" and resid 59   and name HA  )  31.5600  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 60   and name CA  )
!       ( segid="sbm2" and resid 60   and name HA  )  -12.3400  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 62   and name CA  )
!       ( segid="sbm2" and resid 62   and name HA  )  -56.7100  0.2 50 
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 63   and name CA  )
!       ( segid="sbm2" and resid 63   and name HA  )  54.6500  50  0.2
!checked it 980125 - OK

!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 64   and name CA  )
!       ( segid="sbm2" and resid 64   and name HA#  )  -56.5400  0.2 50 
!In flexible region w/o Ca (DJW removed)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 65   and name CA  )
!       ( segid="sbm2" and resid 65   and name HA  )  80.9400 50 0.2 
!
!!GLY
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 66   and name CA  )
!       ( segid="sbm2" and resid 66   and name HA#  )  -62.0900  0.2 50 
!!
!!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 70   and name CA  )
!       ( segid="sbm2" and resid 70   and name HA  )  3.3700  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 71   and name CA  )
!       ( segid="sbm2" and resid 71   and name HA  )  7.6900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 72   and name CA  )
!       ( segid="sbm2" and resid 72   and name HA  )  -8.3500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 73   and name CA  )
!       ( segid="sbm2" and resid 73   and name HA  )  -10.5200  0.2  0.2
!checked it 980125 - OK

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 74   and name CA  )
!       ( segid="sbm2" and resid 74   and name HA  )  25.3300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 75   and name CA  )
!       ( segid="sbm2" and resid 75   and name HA  )  -18.5400  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 79   and name CA  )
!       ( segid="sbm2" and resid 79   and name HA  )  -15.5900  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 80   and name CA  )
!       ( segid="sbm2" and resid 80   and name HA  )  -0.5400  0.2  0.2
!
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 88   and name CA  )
       ( segid="sbm2" and resid 88   and name HA  )  -51.4700 0.2  50 

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name CA  )
!       ( segid="sbm2" and resid 89   and name HA  )  50.78

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 90   and name CA  )
       ( segid="sbm2" and resid 90   and name HA  ) 57.6200 50 0.2 

!residues from the 2nd tier that are now 1st tier (6/9/98)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 30   and name CA  )
!       ( segid="sbm1" and resid 30   and name HA  )  -26.0000  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 41   and name CA  )
!       ( segid="sbm1" and resid 41   and name HA  )  22.1500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 68   and name CA  )
!       ( segid="sbm1" and resid 68   and name HA  )  22.5300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 76   and name CA  )
!       ( segid="sbm1" and resid 76   and name HA  )  -0.0100  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 30   and name CA  )
!       ( segid="sbm2" and resid 30   and name HA  )  -26.0000  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 41   and name CA  )
!       ( segid="sbm2" and resid 41   and name HA  )  22.1500  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 68   and name CA  )
!       ( segid="sbm2" and resid 68   and name HA  )  22.5300  0.2  0.2
!
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 76   and name CA  )
!       ( segid="sbm2" and resid 76   and name HA  )  -0.0100  0.2  0.2
!



assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 6    and name C   )
       ( segid="sbm1" and resid 6    and name CA  )  1.7300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 6    and name C   )
       ( segid="sbm2" and resid 6    and name CA  )  1.7300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 15   and name C   )
       ( segid="sbm1" and resid 15   and name CA  )  0.0500  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 15   and name C   )
       ( segid="sbm2" and resid 15   and name CA  )  0.0500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 16   and name C   )
       ( segid="sbm1" and resid 16   and name CA  )  0.8200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 16   and name C   )
       ( segid="sbm2" and resid 16   and name CA  )  0.8200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 19   and name C   )
       ( segid="sbm1" and resid 19   and name CA  )  -1.2000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 19   and name C   )
       ( segid="sbm2" and resid 19   and name CA  )  -1.2000  0.2  0.2
!checked 980125 - looks OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 20   and name C   )
       ( segid="sbm1" and resid 20   and name CA  )  -0.4900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 20   and name C   )
       ( segid="sbm2" and resid 20   and name CA  )  -0.4900  0.2  0.2

! overlap with 37 in hnco is somewhat problematic

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 21   and name C   )
       ( segid="sbm1" and resid 21   and name CA  )  0.5300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 21   and name C   )
       ( segid="sbm2" and resid 21   and name CA  )  0.5300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 22   and name C   )
       ( segid="sbm1" and resid 22   and name CA  )  -1.0500  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 22   and name C   )
       ( segid="sbm2" and resid 22   and name CA  )  -1.0500  0.2  0.2
!checked 980125 - looks OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 24   and name C   )
       ( segid="sbm1" and resid 24   and name CA  )  -1.3400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 24   and name C   )
       ( segid="sbm2" and resid 24   and name CA  )  -1.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 25   and name C   )
       ( segid="sbm1" and resid 25   and name CA  )  0.2300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 25   and name C   )
       ( segid="sbm2" and resid 25   and name CA  )  0.2300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 26   and name C   )
       ( segid="sbm1" and resid 26   and name CA  )  -0.1700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 26   and name C   )
       ( segid="sbm2" and resid 26   and name CA  )  -0.1700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name C   )
       ( segid="sbm1" and resid 27   and name CA  )  1.7200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name C   )
       ( segid="sbm2" and resid 27   and name CA  )  1.7200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name C   )
       ( segid="sbm1" and resid 28   and name CA  )  -3.5500  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name C   )
       ( segid="sbm2" and resid 28   and name CA  )  -3.5500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name C   )
       ( segid="sbm1" and resid 30   and name CA  )  3.6300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name C   )
       ( segid="sbm2" and resid 30   and name CA  )  3.6300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 31   and name C   )
       ( segid="sbm1" and resid 31   and name CA  )  -1.3400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 31   and name C   )
       ( segid="sbm2" and resid 31   and name CA  )  -1.3400  0.2  0.2

!overlap in LC to some degree for 31 in hnco

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 32   and name C   )
       ( segid="sbm1" and resid 32   and name CA  )  -1.2200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 32   and name C   )
       ( segid="sbm2" and resid 32   and name CA  )  -1.2200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name C   )
       ( segid="sbm1" and resid 33   and name CA  )  3.2500  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name C   )
       ( segid="sbm2" and resid 33   and name CA  )  3.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name C   )
       ( segid="sbm1" and resid 34   and name CA  )  0.4000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name C   )
       ( segid="sbm2" and resid 34   and name CA  )  0.4000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 36   and name C   )
       ( segid="sbm1" and resid 36   and name CA  )  1.1100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 36   and name C   )
       ( segid="sbm2" and resid 36   and name CA  )  1.1100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 37   and name C   )
       ( segid="sbm1" and resid 37   and name CA  )  3.3000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 37   and name C   )
       ( segid="sbm2" and resid 37   and name CA  )  3.3000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 38   and name C   )
       ( segid="sbm1" and resid 38   and name CA  )  -0.3400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 38   and name C   )
       ( segid="sbm2" and resid 38   and name CA  )  -0.3400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 49   and name C   )
       ( segid="sbm1" and resid 49   and name CA  )  -1.4700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 49   and name C   )
       ( segid="sbm2" and resid 49   and name CA  )  -1.4700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 50   and name C   )
       ( segid="sbm1" and resid 50   and name CA  )  2.0400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 50   and name C   )
       ( segid="sbm2" and resid 50   and name CA  )  2.0400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name C   )
       ( segid="sbm1" and resid 51   and name CA  )  -1.7600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name C   )
       ( segid="sbm2" and resid 51   and name CA  )  -1.7600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name C   )
       ( segid="sbm1" and resid 52   and name CA  )  -1.1900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name C   )
       ( segid="sbm2" and resid 52   and name CA  )  -1.1900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 53   and name C   )
       ( segid="sbm1" and resid 53   and name CA  )  0.5800  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 53   and name C   )
       ( segid="sbm2" and resid 53   and name CA  )  0.5800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 54   and name C   )
       ( segid="sbm1" and resid 54   and name CA  )  0.0400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 54   and name C   )
       ( segid="sbm2" and resid 54   and name CA  )  0.0400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 55   and name C   )
       ( segid="sbm1" and resid 55   and name CA  )  -1.6600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 55   and name C   )
       ( segid="sbm2" and resid 55   and name CA  )  -1.6600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 56   and name C   )
       ( segid="sbm1" and resid 56   and name CA  )  -1.6100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 56   and name C   )
       ( segid="sbm2" and resid 56   and name CA  )  -1.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name C   )
       ( segid="sbm1" and resid 57   and name CA  )  2.1100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name C   )
       ( segid="sbm2" and resid 57   and name CA  )  2.1100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 58   and name C   )
       ( segid="sbm1" and resid 58   and name CA  )  -1.2000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 58   and name C   )
       ( segid="sbm2" and resid 58   and name CA  )  -1.2000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 59   and name C   )
!       ( segid="sbm1" and resid 59   and name CA  )  -1.2300  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 59   and name C   )
!       ( segid="sbm2" and resid 59   and name CA  )  -1.2300  0.2  0.2
! iso splitting quite low (51.2), out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 62   and name C   )
       ( segid="sbm1" and resid 62   and name CA  )  -2.0600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 62   and name C   )
       ( segid="sbm2" and resid 62   and name CA  )  -2.0600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name C   )
       ( segid="sbm1" and resid 63   and name CA  )  2.3100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 63   and name C   )
       ( segid="sbm2" and resid 63   and name CA  )  2.3100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 64   and name C   )
       ( segid="sbm1" and resid 64   and name CA  )  -2.1400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 64   and name C   )
       ( segid="sbm2" and resid 64   and name CA  )  -2.1400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 65   and name C   )
       ( segid="sbm1" and resid 65   and name CA  )  -0.4600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 65   and name C   )
       ( segid="sbm2" and resid 65   and name CA  )  -0.4600  0.2  0.2


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 66   and name C   )
       ( segid="sbm1" and resid 66   and name CA  )  2.7800  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 66   and name C   )
       ( segid="sbm2" and resid 66   and name CA  )  2.7800  0.2  0.2
! low iso value (51.1) makes it suspect, 66psi/67phi vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name C   )
       ( segid="sbm1" and resid 67   and name CA  )  -1.5600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name C   )
       ( segid="sbm2" and resid 67   and name CA  )  -1.5600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 70   and name C   )
       ( segid="sbm1" and resid 70   and name CA  )  -1.2300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 70   and name C   )
       ( segid="sbm2" and resid 70   and name CA  )  -1.2300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 71   and name C   )
       ( segid="sbm1" and resid 71   and name CA  )  -0.6600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 71   and name C   )
       ( segid="sbm2" and resid 71   and name CA  )  -0.6600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 72   and name C   )
       ( segid="sbm1" and resid 72   and name CA  )  0.9900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 72   and name C   )
       ( segid="sbm2" and resid 72   and name CA  )  0.9900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 73   and name C   )
       ( segid="sbm1" and resid 73   and name CA  )  -2.4100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name C   )
       ( segid="sbm2" and resid 73   and name CA  )  -2.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name C   )
       ( segid="sbm1" and resid 74   and name CA  )  -0.0100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name C   )
       ( segid="sbm2" and resid 74   and name CA  )  -0.0100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 77   and name C   )
       ( segid="sbm1" and resid 77   and name CA  )  -2.2000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 77   and name C   )
       ( segid="sbm2" and resid 77   and name CA  )  -2.2000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 78   and name C   )
       ( segid="sbm1" and resid 78   and name CA  )  -0.9000  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 78   and name C   )
       ( segid="sbm2" and resid 78   and name CA  )  -0.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name C   )
       ( segid="sbm1" and resid 79   and name CA  )  0.7700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name C   )
       ( segid="sbm2" and resid 79   and name CA  )  0.7700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 80   and name C   )
       ( segid="sbm1" and resid 80   and name CA  )  1.0800  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 80   and name C   )
       ( segid="sbm2" and resid 80   and name CA  )  1.0800  0.2  0.2

!from 2nd tier

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name C   )
       ( segid="sbm1" and resid 4    and name CA  )  -0.0700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name C   )
       ( segid="sbm2" and resid 4    and name CA  )  -0.0700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9   and name C   )
       ( segid="sbm1" and resid 9   and name CA  )  2.8100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9   and name C   )
       ( segid="sbm2" and resid 9   and name CA  )  2.8100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name C   )
       ( segid="sbm1" and resid 13   and name CA  )  1.7600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name C   )
       ( segid="sbm2" and resid 13   and name CA  )  1.7600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 39   and name C   )
       ( segid="sbm1" and resid 39   and name CA  )  -2.2400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 39   and name C   )
       ( segid="sbm2" and resid 39   and name CA  )  -2.2400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 40   and name C   )
       ( segid="sbm1" and resid 40   and name CA  )  -1.2700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 40   and name C   )
       ( segid="sbm2" and resid 40   and name CA  )  -1.2700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 0    and name C   )
       ( segid="sbm1" and resid 0    and name CA  )  -3.3400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 0    and name C   )
       ( segid="sbm2" and resid 0    and name CA  )  -3.3400  0.2  0.2
! out 980311 - vios,multiples

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 1    and name C   )
       ( segid="sbm1" and resid 1    and name CA  )  -0.8700  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 1    and name C   )
       ( segid="sbm2" and resid 1    and name CA  )  -0.8700  0.2  0.2
!some ovlp of pks in iso

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 2    and name C   )
       ( segid="sbm1" and resid 2    and name CA  )  1.3200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 2    and name C   )
       ( segid="sbm2" and resid 2    and name CA  )  1.3200  0.2  0.2
!DJW removed

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 3    and name C   )
       ( segid="sbm1" and resid 3    and name CA  )  -1.8100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 3    and name C   )
       ( segid="sbm2" and resid 3    and name CA  )  -1.8100  0.2  0.2
!only 4a seen, 4b missing

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 4    and name C   )
!       ( segid="sbm1" and resid 4    and name CA  )  -0.0700  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 4    and name C   )
!       ( segid="sbm2" and resid 4    and name CA  )  -0.0700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 5    and name C   )
       ( segid="sbm1" and resid 5    and name CA  )  0.420  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 5    and name C   )
       ( segid="sbm2" and resid 5    and name CA  )  0.420  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 7    and name C   )
       ( segid="sbm1" and resid 7    and name CA  )  -1.6200  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 7    and name C   )
       ( segid="sbm2" and resid 7    and name CA  )  -1.6200  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 8    and name C   )
!       ( segid="sbm1" and resid 8    and name CA  )  -1.9100  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 8    and name C   )
!       ( segid="sbm2" and resid 8    and name CA  )  -1.9100  0.2  0.2
!poor peak shape in LC and iso - vios, back in 980211, out 980227 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 9   and name C   )
!       ( segid="sbm1" and resid 9   and name CA  )  2.8100  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 9   and name C   )
!       ( segid="sbm2" and resid 9   and name CA  )  2.8100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name C   )
       ( segid="sbm1" and resid 12   and name CA  )  -0.1900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name C   )
       ( segid="sbm2" and resid 12   and name CA  )  -0.1900  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 13   and name C   )
!       ( segid="sbm1" and resid 13   and name CA  )  1.7600  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 13   and name C   )
!       ( segid="sbm2" and resid 13   and name CA  )  1.7600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name C   )
       ( segid="sbm1" and resid 29   and name CA  )  -0.6800  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name C   )
       ( segid="sbm2" and resid 29   and name CA  )  -0.6800  0.2  0.2

!poor peak shape both LC & iso, back in 980211, out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name C   )
       ( segid="sbm1" and resid 35   and name CA  )  -2.1400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name C   )
       ( segid="sbm2" and resid 35   and name CA  )  -2.1400  0.2  0.2
!peaks ovlped in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 39   and name C   )
!       ( segid="sbm1" and resid 39   and name CA  )  -2.2400  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 39   and name C   )
!       ( segid="sbm2" and resid 39   and name CA  )  -2.2400  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name C   )
!       ( segid="sbm1" and resid 40   and name CA  )  -1.2700  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name C   )
!       ( segid="sbm2" and resid 40   and name CA  )  -1.2700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 41   and name C   )
       ( segid="sbm1" and resid 41   and name CA  )  -1.4100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 41   and name C   )
       ( segid="sbm2" and resid 41   and name CA  )  -1.4100  0.2  0.2

assign ( resid 500  and name OO  )
        ( resid 500  and name Z   )
        ( resid 500  and name X   )
        ( resid 500  and name Y   )
        ( segid="sbm1" and resid 43   and name C   )
        ( segid="sbm1" and resid 43   and name CA  )  -1.4900  0.2  0.2
assign ( resid 500  and name OO  )
        ( resid 500  and name Z   )
        ( resid 500  and name X   )
        ( resid 500  and name Y   )
        ( segid="sbm2" and resid 43   and name C   )
        ( segid="sbm2" and resid 43   and name CA  )  -1.4900  0.2  0.2
!amb - only 1/3 pks for 44 in LC data and its a poor pk, back in 980212
!out 980227 - vios

!assign ( resid 500  and name OO  )
!        ( resid 500  and name Z   )
!        ( resid 500  and name X   )
!        ( resid 500  and name Y   )
!        ( segid="sbm1" and resid 44   and name C   )
!        ( segid="sbm1" and resid 44   and name CA  )  -2.8800  0.2  0.2
!assign ( resid 500  and name OO  )
!        ( resid 500  and name Z   )
!        ( resid 500  and name X   )
!        ( resid 500  and name Y   )
!        ( segid="sbm2" and resid 44   and name C   )
!        ( segid="sbm2" and resid 44   and name CA  )  -2.8800  0.2  0.2
! out 980311, poor peak shape both - multiples, vios

assign ( resid 500  and name OO  )
        ( resid 500  and name Z   )
        ( resid 500  and name X   )
        ( resid 500  and name Y   )
        ( segid="sbm1" and resid 45   and name C   )
        ( segid="sbm1" and resid 45   and name CA  )  -1.1500  0.2  0.2
assign ( resid 500  and name OO  )
        ( resid 500  and name Z   )
        ( resid 500  and name X   )
        ( resid 500  and name Y   )
        ( segid="sbm2" and resid 45   and name C   )
        ( segid="sbm2" and resid 45   and name CA  )  -1.1500  0.2  0.2
! value from 46e(LC)-46def(iso)

!amb assign ( resid 500  and name OO  )
!amb       ( resid 500  and name Z   )
!amb       ( resid 500  and name X   )
!amb       ( resid 500  and name Y   )
!amb       ( segid="sbm1" and resid 48   and name C   )
!amb       ( segid="sbm1" and resid 48   and name CA  )  4.1900  0.2  0.2
!amb assign ( resid 500  and name OO  )
!amb       ( resid 500  and name Z   )
!amb       ( resid 500  and name X   )
!amb       ( resid 500  and name Y   )
!amb       ( segid="sbm2" and resid 48   and name C   )
!amb       ( segid="sbm2" and resid 48   and name CA  )  4.1900  0.2  0.2
!amb    lower peak ovlped in iso data


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name C   )
       ( segid="sbm1" and resid 59   and name CA  )  -1.2300  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name C   )
       ( segid="sbm2" and resid 59   and name CA  )  -1.2300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name C   )
       ( segid="sbm1" and resid 60   and name CA  )  -1.2400  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name C   )
       ( segid="sbm2" and resid 60   and name CA  )  -1.2400  0.2  0.2
! 1.35 with PIPP and 1.12 with nmrDraw - ave = 1.24, LC pk ovlped


assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 75   and name C   )
       ( segid="sbm1" and resid 75   and name CA  )  -1.6100  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 75   and name C   )
       ( segid="sbm2" and resid 75   and name CA  )  -1.6100  0.2  0.2
! weak peak in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 76   and name C   )
!       ( segid="sbm1" and resid 76   and name CA  )  4.1900  0.2  0.2
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 76   and name C   )
!       ( segid="sbm2" and resid 76   and name CA  )  4.1900  0.2  0.2
!amb - 77 ovlped in both LC and iso, dont use

! assign ( resid 500  and name OO  )
!        ( resid 500  and name Z   )
!        ( resid 500  and name X   )
!        ( resid 500  and name Y   )
!        ( segid="sbm1" and resid 82   and name C   )
!        ( segid="sbm1" and resid 82   and name CA  )  -4.2300  0.2  0.2
! assign ( resid 500  and name OO  )
!        ( resid 500  and name Z   )
!        ( resid 500  and name X   )
!        ( resid 500  and name Y   )
!        ( segid="sbm2" and resid 82   and name C   )
!        ( segid="sbm2" and resid 82   and name CA  )  -4.2300  0.2  0.2
! - very weak pks in LC, and amb, bad peak in iso

! assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 87   and name C   )
!       ( segid="sbm1" and resid 87   and name CA  )  3.1500  0.2  0.2
! assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 87   and name C   )
!       ( segid="sbm2" and resid 87   and name CA  )  3.1500  0.2  0.2
!amb - poor peak shape and quite weak in LC and iso

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 88   and name C   )
       ( segid="sbm1" and resid 88   and name CA  )  0.2600  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 88   and name C   )
       ( segid="sbm2" and resid 88   and name CA  )  0.2600  0.2  0.2
!amb - poor peak shape in LC, low spiltting in iso (51.2), some vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 89   and name C   )
       ( segid="sbm1" and resid 89   and name CA  )  -0.3900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 89   and name C   )
       ( segid="sbm2" and resid 89   and name CA  )  -0.3900  0.2  0.2
!  - very poor pk in iso
! out 980227 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 90   and name C   )
       ( segid="sbm1" and resid 90   and name CA  )  -0.7900  0.2  0.2
assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 90   and name C   )
       ( segid="sbm2" and resid 90   and name CA  )  -0.7900  0.2  0.2
!poor peak shape LC & iso, and two LC peaks max at different planes

!this is a test table

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 1    and name C   )
!       ( segid="sbm1" and resid 2    and name HN  )  -3.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 16   and name C   ) 
       ( segid="sbm1" and resid 17   and name HN  )  -0.0300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 18   and name C   )
       ( segid="sbm1" and resid 19   and name HN  )  3.0800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 21   and name C   )
       ( segid="sbm1" and resid 22   and name HN  )  -3.8900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 25   and name C   )
       ( segid="sbm1" and resid 26   and name HN  )  -1.9000  0.2  0.2
!nmrDraw= -1.90, PIPP= -2.51

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name C   )
       ( segid="sbm1" and resid 29   and name HN  )  4.8600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name C   )
       ( segid="sbm1" and resid 31   and name HN  )  -2.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name C  )
       ( segid="sbm1" and resid 34   and name HN   )  -2.5900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name C  )
       ( segid="sbm1" and resid 35   and name HN   )  0.7800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name C  )
       ( segid="sbm1" and resid 52   and name HN   )  1.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name C  )
       ( segid="sbm1" and resid 53   and name HN   )  1.7500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 55   and name C  )
       ( segid="sbm1" and resid 56   and name HN   )  3.6700  0.2  0.2
!vio in Rama plot for 56??
 
!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 56   and name C   )
!       ( segid="sbm1" and resid 57   and name HN  )  -1.8000  0.2  0.2
! out 980312, poor peak shape LC, talos vio

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name C  )
       ( segid="sbm1" and resid 58   and name HN   )  -1.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name C  )
       ( segid="sbm1" and resid 60   and name HN   )  3.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name C   )
       ( segid="sbm1" and resid 61   and name HN  )  -2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name C  )
       ( segid="sbm1" and resid 64   and name HN   )  -0.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name C   )
       ( segid="sbm1" and resid 68   and name HN  )  4.35000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 69   and name C  )
       ( segid="sbm1" and resid 70   and name HN   )  -0.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 72   and name C  )
       ( segid="sbm1" and resid 73   and name HN   )  -1.0700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 73   and name C  )
       ( segid="sbm1" and resid 74   and name HN   )  -1.8500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name C  )
       ( segid="sbm1" and resid 75   and name HN   )  1.6500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 88   and name C  )
!       ( segid="sbm1" and resid 89   and name HN   )  1.8300  0.2  0.2


!second subunit


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 1    and name C   )
!       ( segid="sbm2" and resid 2    and name HN  )  -3.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 16   and name C   ) 
       ( segid="sbm2" and resid 17   and name HN  )  -0.0300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 18   and name C   )
       ( segid="sbm2" and resid 19   and name HN  )  3.0800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 21   and name C   )
       ( segid="sbm2" and resid 22   and name HN  )  -3.8900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 25   and name C   )
       ( segid="sbm2" and resid 26   and name HN  )  -1.9000  0.2  0.2
!nmrDraw= -1.90, PIPP= -2.51

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name C   )
       ( segid="sbm2" and resid 29   and name HN  )  4.8600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name C   )
       ( segid="sbm2" and resid 31   and name HN  )  -2.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name C  )
       ( segid="sbm2" and resid 34   and name HN   )  -2.5900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name C  )
       ( segid="sbm2" and resid 35   and name HN   )  0.7800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name C  )
       ( segid="sbm2" and resid 52   and name HN   )  1.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name C  )
       ( segid="sbm2" and resid 53   and name HN   )  1.7500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 55   and name C  )
       ( segid="sbm2" and resid 56   and name HN   )  3.6700  0.2  0.2
!vio in Rama plot for 56??

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 56   and name C   )
!       ( segid="sbm2" and resid 57   and name HN  )  -1.8000  0.2  0.2
! out 980312, poor peak shape LC, talos vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name C  )
       ( segid="sbm2" and resid 58   and name HN   )  -1.6200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name C  )
       ( segid="sbm2" and resid 60   and name HN   )  3.1800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name C   )
       ( segid="sbm2" and resid 61   and name HN  )  -2.6100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 63   and name C  )
       ( segid="sbm2" and resid 64   and name HN   )  -0.4800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name C   )
       ( segid="sbm2" and resid 68   and name HN  )  4.35000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 69   and name C  )
       ( segid="sbm2" and resid 70   and name HN   )  -0.9000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 72   and name C  )
       ( segid="sbm2" and resid 73   and name HN   )  -1.0700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name C  )
       ( segid="sbm2" and resid 74   and name HN   )  -1.8500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name C  )
       ( segid="sbm2" and resid 75   and name HN   )  1.6500  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 88   and name C  )
!       ( segid="sbm2" and resid 89   and name HN   )  1.8300  0.2  0.2

!dipos from 2nd category that were promoted to #1

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 8    and name C   )
       ( segid="sbm1" and resid 9    and name HN  )  -3.8100  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name C   )
       ( segid="sbm1" and resid 10   and name HN  )  -2.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name C   )
       ( segid="sbm1" and resid 30   and name HN  )  -2.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name C   )
       ( segid="sbm1" and resid 36   and name HN  )  4.4000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 76   and name C   )
       ( segid="sbm1" and resid 77   and name HN  )  -2.3600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 8    and name C   )
       ( segid="sbm2" and resid 9    and name HN  )  -3.8100  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name C   )
       ( segid="sbm2" and resid 10   and name HN  )  -2.1000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name C   )
       ( segid="sbm2" and resid 30   and name HN  )  -2.8800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name C   )
       ( segid="sbm2" and resid 36   and name HN  )  4.4000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 76   and name C   )
       ( segid="sbm2" and resid 77   and name HN  )  -2.3600  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 0    and name C   )
!       ( segid="sbm1" and resid 1    and name N   )  1.7500  0.2  0.2
!1a 2.13, 1b 1.37, ave = 1.75

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 3    and name C   )
       ( segid="sbm1" and resid 4    and name N   )  -0.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name C   )
       ( segid="sbm1" and resid 5    and name N   )  1.2100  0.2  0.2
!ave of 3 multiples is 1.21 +/- 0.56 ,  5c ovlps 77
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 5    and name C   )
!       ( segid="sbm1" and resid 6    and name N   )  -0.1500  0.2  0.2
!ave of -0.42(6a) and 0.12(6b), out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 8    and name C   )
       ( segid="sbm1" and resid 9    and name N   )  -2.2800  0.2  0.2
!back in 980210,  ovlps 79

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name C   )
       ( segid="sbm1" and resid 10   and name N   )  0.8700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 11   and name C   )
!       ( segid="sbm1" and resid 12   and name N   )  2.7000  0.2  0.2
!very wk pk

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name C   )
       ( segid="sbm1" and resid 13   and name N   )  -1.0700  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name C   )
       ( segid="sbm1" and resid 14   and name N   )  0.2700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 14   and name C   )
!       ( segid="sbm1" and resid 15   and name N   )  -0.7500  0.2  0.2
!very poor pk shape and weak

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 22   and name C   )
!       ( segid="sbm1" and resid 23   and name N   )  -0.2700  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 24   and name C   )
!       ( segid="sbm1" and resid 25   and name N   )  1.7400  0.2  0.2
!ovlps 51 in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 26   and name C   )
!       ( segid="sbm1" and resid 27   and name N   )  -1.6400  0.2  0.2
!back in 980210, out 980313, ovlps 54 some in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name C   )
       ( segid="sbm1" and resid 28   and name N   )  -1.0100  0.2  0.2
!peaks in LC ovlp slightly

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name C   )
       ( segid="sbm1" and resid 30   and name N  )  -1.8400  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 32   and name C   )
       ( segid="sbm1" and resid 33   and name N   )  -0.5200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name C   )
       ( segid="sbm1" and resid 36   and name N   )  0.9100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 38   and name C   )
!       ( segid="sbm1" and resid 39   and name N   )  -0.2900  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name C   )
!       ( segid="sbm1" and resid 41   and name N   )  -0.06500  0.2  0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 41   and name C   )
       ( segid="sbm1" and resid 42   and name N   )  -0.14000  0.2  0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 43   and name C   )
!       ( segid="sbm1" and resid 44   and name N   )  -0.1000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 49   and name C   )
!       ( segid="sbm1" and resid 50   and name N   )  -1.8000  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 50   and name C   )
!       ( segid="sbm1" and resid 51   and name N   )  0.6100  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 58   and name C   )
!       ( segid="sbm1" and resid 59   and name N   )  -1.8200  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 65   and name C   )
!       ( segid="sbm1" and resid 66   and name N   )  -1.4200  0.2  0.2
!own peaks ovlp in LC, out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 76   and name C   )
       ( segid="sbm1" and resid 77   and name N   )  0.3600  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 78   and name C   )
       ( segid="sbm1" and resid 79   and name N   )  0.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name C   )
       ( segid="sbm1" and resid 80   and name N   )  -0.5700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 89   and name C   )
!       ( segid="sbm1" and resid 90   and name N   )  0.12000  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 90   and name C   )
!       ( segid="sbm1" and resid 91   and name N   )  0.1600  0.2  0.2



!SECOND SUBUNIT


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 0    and name C   )
!       ( segid="sbm2" and resid 1    and name N   )  1.7500  0.2  0.2
!1a 2.13, 1b 1.37, ave = 1.75

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 3    and name C   )
       ( segid="sbm2" and resid 4    and name N   )  -0.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name C   )
       ( segid="sbm2" and resid 5    and name N   )  1.2100  0.2  0.2
!ave of 3 multiples is 1.21 +/- 0.56 ,  5c ovlps 77
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 5    and name C   )
!       ( segid="sbm2" and resid 6    and name N   )  -0.1500  0.2  0.2
!ave of -0.42(6a) and 0.12(6b), out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 8    and name C   )
       ( segid="sbm2" and resid 9    and name N   )  -2.2800  0.2  0.2
!back in 980210,  ovlps 79

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name C   )
       ( segid="sbm2" and resid 10   and name N   )  0.8700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 11   and name C   )
!       ( segid="sbm2" and resid 12   and name N   )  2.7000  0.2  0.2
!very wk pk

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name C   )
       ( segid="sbm2" and resid 13   and name N   )  -1.0700  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name C   )
       ( segid="sbm2" and resid 14   and name N   )  0.2700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 14   and name C   )
!       ( segid="sbm2" and resid 15   and name N   )  -0.7500  0.2  0.2
!very poor pk shape and weak

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 22   and name C   )
!       ( segid="sbm2" and resid 23   and name N   )  -0.2700  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 24   and name C   )
!       ( segid="sbm2" and resid 25   and name N   )  1.7400  0.2  0.2
!ovlps 51 in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 26   and name C   )
!       ( segid="sbm2" and resid 27   and name N   )  -1.6400  0.2  0.2
!back in 980210, ovlps 54 some in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name C   )
       ( segid="sbm2" and resid 28   and name N   )  -1.0100  0.2  0.2
!peaks in LC ovlp slightly

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name C   )
       ( segid="sbm2" and resid 30   and name N  )  -1.8400  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 32   and name C   )
       ( segid="sbm2" and resid 33   and name N   )  -0.5200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name C   )
       ( segid="sbm2" and resid 36   and name N   )  0.9100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 38   and name C   )
!       ( segid="sbm2" and resid 39   and name N   )  -0.2900  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name C   )
!       ( segid="sbm2" and resid 41   and name N   )  -0.06500  0.2  0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 41   and name C   )
       ( segid="sbm2" and resid 42   and name N   )  -0.14000  0.2  0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 43   and name C   )
!       ( segid="sbm2" and resid 44   and name N   )  -0.1000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 49   and name C   )
!       ( segid="sbm2" and resid 50   and name N   )  -1.8000  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 50   and name C   )
!       ( segid="sbm2" and resid 51   and name N   )  0.6100  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 58   and name C   )
!       ( segid="sbm2" and resid 59   and name N   )  -1.8200  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 65   and name C   )
!       ( segid="sbm2" and resid 66   and name N   )  -1.4200  0.2  0.2
!own peaks ovlp in LC, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 76   and name C   )
       ( segid="sbm2" and resid 77   and name N   )  0.3600  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 78   and name C   )
       ( segid="sbm2" and resid 79   and name N   )  0.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name C   )
       ( segid="sbm2" and resid 80   and name N   )  -0.5700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name C   )
!       ( segid="sbm2" and resid 90   and name N   )  0.12000  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 90   and name C   )
!       ( segid="sbm2" and resid 91   and name N   )  0.1600  0.2  0.2

!This is a test file

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 1    and name C   )
       ( segid="sbm1" and resid 2    and name N   )  -1.3800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 16   and name C   )
       ( segid="sbm1" and resid 17   and name N   )  1.0400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 18   and name C   )
       ( segid="sbm1" and resid 19   and name N   )  1.4700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 21   and name C   )
       ( segid="sbm1" and resid 22   and name N   )  -0.4900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 25   and name C   )
       ( segid="sbm1" and resid 26   and name N   )  -0.7500  0.2  0.2
!checked 980126 - looks OK - -0.75 w/nmrDraw

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 28   and name C   )
       ( segid="sbm1" and resid 29   and name N   )  0.800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 30   and name C   )
       ( segid="sbm1" and resid 31   and name N   )  -0.7100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 33   and name C   )
       ( segid="sbm1" and resid 34   and name N   )  -1.0100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 34   and name C   )
       ( segid="sbm1" and resid 35   and name N   )  -0.5900  0.2  0.2
!checked 980126 - looks OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 51   and name C   )
       ( segid="sbm1" and resid 52   and name N   )  0.3900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 52   and name C   )
       ( segid="sbm1" and resid 53   and name N   )  0.8200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 55   and name C   )
       ( segid="sbm1" and resid 56   and name N   )  1.3600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 56   and name C   )
       ( segid="sbm1" and resid 57   and name N   )  -1.0700  0.2  0.2
!out 980312, poor peak shape

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 57   and name C   )
       ( segid="sbm1" and resid 58   and name N   )  0.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 59   and name C   )
       ( segid="sbm1" and resid 60   and name N   )  2.1300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 60   and name C   )
       ( segid="sbm1" and resid 61   and name N   )  -0.7300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 63   and name C   )
       ( segid="sbm1" and resid 64   and name N   )  -0.2900  0.2  0.2
!checked 980126 - looks OK but peak is oblong

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 67   and name C   )
       ( segid="sbm1" and resid 68   and name N   )  0.5000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 69   and name C   )
       ( segid="sbm1" and resid 70   and name N   )  0.3500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 72   and name C  )
       ( segid="sbm1" and resid 73   and name N   )  0.71000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 73   and name C   )
       ( segid="sbm1" and resid 74   and name N   )  -0.9500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 74   and name C   )
       ( segid="sbm1" and resid 75   and name N   )  2.2200  0.2  0.2
!some ovlp in LC of own 2 pks, ie too much to pick w/nmrDraw

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 88   and name C   )
       ( segid="sbm1" and resid 89   and name N   )  0.2800  0.2  0.2


!SECOND SUBUNIT

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 1    and name C   )
       ( segid="sbm2" and resid 2    and name N   )  -1.3800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 16   and name C   )
       ( segid="sbm2" and resid 17   and name N   )  1.0400  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 18   and name C   )
       ( segid="sbm2" and resid 19   and name N   )  1.4700  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 21   and name C   )
       ( segid="sbm2" and resid 22   and name N   )  -0.4900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 25   and name C   )
       ( segid="sbm2" and resid 26   and name N   )  -0.7500  0.2  0.2
!checked 980126 - looks OK - -0.75 w/nmrDraw

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 28   and name C   )
       ( segid="sbm2" and resid 29   and name N   )  0.800  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 30   and name C   )
       ( segid="sbm2" and resid 31   and name N   )  -0.7100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 33   and name C   )
       ( segid="sbm2" and resid 34   and name N   )  -1.0100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 34   and name C   )
       ( segid="sbm2" and resid 35   and name N   )  -0.5900  0.2  0.2
!checked 980126 - looks OK

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 51   and name C   )
       ( segid="sbm2" and resid 52   and name N   )  0.3900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 52   and name C   )
       ( segid="sbm2" and resid 53   and name N   )  0.8200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 55   and name C   )
       ( segid="sbm2" and resid 56   and name N   )  1.3600  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 56   and name C   )
       ( segid="sbm2" and resid 57   and name N   )  -1.0700  0.2  0.2
! out 980312, poor peak shape

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 57   and name C   )
       ( segid="sbm2" and resid 58   and name N   )  0.4100  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 59   and name C   )
       ( segid="sbm2" and resid 60   and name N   )  2.1300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 60   and name C   )
       ( segid="sbm2" and resid 61   and name N   )  -0.7300  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 63   and name C   )
       ( segid="sbm2" and resid 64   and name N   )  -0.2900  0.2  0.2
!checked 980126 - looks OK but peak is oblong

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 67   and name C   )
       ( segid="sbm2" and resid 68   and name N   )  0.5000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 69   and name C   )
       ( segid="sbm2" and resid 70   and name N   )  0.3500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 72   and name C  )
       ( segid="sbm2" and resid 73   and name N   )  0.71000  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 73   and name C   )
       ( segid="sbm2" and resid 74   and name N   )  -0.9500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 74   and name C   )
       ( segid="sbm2" and resid 75   and name N   )  2.2200  0.2  0.2
!some ovlp in LC of own 2 pks, ie too much to pick w/nmrDraw

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 88   and name C   )
       ( segid="sbm2" and resid 89   and name N   )  0.2800  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 0    and name C   )
!       ( segid="sbm1" and resid 1    and name N   )  1.7500  0.2  0.2
!1a 2.13, 1b 1.37, ave = 1.75

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 3    and name C   )
       ( segid="sbm1" and resid 4    and name N   )  -0.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 4    and name C   )
       ( segid="sbm1" and resid 5    and name N   )  1.2100  0.2  0.2
!ave of 3 multiples is 1.21 +/- 0.56 ,  5c ovlps 77
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 5    and name C   )
!       ( segid="sbm1" and resid 6    and name N   )  -0.1500  0.2  0.2
!ave of -0.42(6a) and 0.12(6b), out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 8    and name C   )
       ( segid="sbm1" and resid 9    and name N   )  -2.2800  0.2  0.2
!back in 980210,  ovlps 79

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 9    and name C   )
       ( segid="sbm1" and resid 10   and name N   )  0.8700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 11   and name C   )
!       ( segid="sbm1" and resid 12   and name N   )  2.7000  0.2  0.2
!very wk pk

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 12   and name C   )
       ( segid="sbm1" and resid 13   and name N   )  -1.0700  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 13   and name C   )
       ( segid="sbm1" and resid 14   and name N   )  0.2700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 14   and name C   )
!       ( segid="sbm1" and resid 15   and name N   )  -0.7500  0.2  0.2
!very poor pk shape and weak

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 22   and name C   )
!       ( segid="sbm1" and resid 23   and name N   )  -0.2700  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 24   and name C   )
!       ( segid="sbm1" and resid 25   and name N   )  1.7400  0.2  0.2
!ovlps 51 in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 26   and name C   )
!       ( segid="sbm1" and resid 27   and name N   )  -1.6400  0.2  0.2
!back in 980210, out 980313, ovlps 54 some in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 27   and name C   )
       ( segid="sbm1" and resid 28   and name N   )  -1.0100  0.2  0.2
!peaks in LC ovlp slightly

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 29   and name C   )
       ( segid="sbm1" and resid 30   and name N  )  -1.8400  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 32   and name C   )
       ( segid="sbm1" and resid 33   and name N   )  -0.5200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 35   and name C   )
       ( segid="sbm1" and resid 36   and name N   )  0.9100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 38   and name C   )
!       ( segid="sbm1" and resid 39   and name N   )  -0.2900  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 40   and name C   )
!       ( segid="sbm1" and resid 41   and name N   )  -0.06500  0.2  0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 41   and name C   )
       ( segid="sbm1" and resid 42   and name N   )  -0.14000  0.2  0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 43   and name C   )
!       ( segid="sbm1" and resid 44   and name N   )  -0.1000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 49   and name C   )
!       ( segid="sbm1" and resid 50   and name N   )  -1.8000  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 50   and name C   )
!       ( segid="sbm1" and resid 51   and name N   )  0.6100  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 58   and name C   )
!       ( segid="sbm1" and resid 59   and name N   )  -1.8200  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 65   and name C   )
!       ( segid="sbm1" and resid 66   and name N   )  -1.4200  0.2  0.2
!own peaks ovlp in LC, out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 76   and name C   )
       ( segid="sbm1" and resid 77   and name N   )  0.3600  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 78   and name C   )
       ( segid="sbm1" and resid 79   and name N   )  0.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm1" and resid 79   and name C   )
       ( segid="sbm1" and resid 80   and name N   )  -0.5700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 89   and name C   )
!       ( segid="sbm1" and resid 90   and name N   )  0.12000  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm1" and resid 90   and name C   )
!       ( segid="sbm1" and resid 91   and name N   )  0.1600  0.2  0.2



!SECOND SUBUNIT


!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 0    and name C   )
!       ( segid="sbm2" and resid 1    and name N   )  1.7500  0.2  0.2
!1a 2.13, 1b 1.37, ave = 1.75

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 3    and name C   )
       ( segid="sbm2" and resid 4    and name N   )  -0.2500  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 4    and name C   )
       ( segid="sbm2" and resid 5    and name N   )  1.2100  0.2  0.2
!ave of 3 multiples is 1.21 +/- 0.56 ,  5c ovlps 77
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 5    and name C   )
!       ( segid="sbm2" and resid 6    and name N   )  -0.1500  0.2  0.2
!ave of -0.42(6a) and 0.12(6b), out 980311

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 8    and name C   )
       ( segid="sbm2" and resid 9    and name N   )  -2.2800  0.2  0.2
!back in 980210,  ovlps 79

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 9    and name C   )
       ( segid="sbm2" and resid 10   and name N   )  0.8700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 11   and name C   )
!       ( segid="sbm2" and resid 12   and name N   )  2.7000  0.2  0.2
!very wk pk

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 12   and name C   )
       ( segid="sbm2" and resid 13   and name N   )  -1.0700  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 13   and name C   )
       ( segid="sbm2" and resid 14   and name N   )  0.2700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 14   and name C   )
!       ( segid="sbm2" and resid 15   and name N   )  -0.7500  0.2  0.2
!very poor pk shape and weak

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 22   and name C   )
!       ( segid="sbm2" and resid 23   and name N   )  -0.2700  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 24   and name C   )
!       ( segid="sbm2" and resid 25   and name N   )  1.7400  0.2  0.2
!ovlps 51 in LC

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 26   and name C   )
!       ( segid="sbm2" and resid 27   and name N   )  -1.6400  0.2  0.2
!back in 980210, ovlps 54 some in LC

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 27   and name C   )
       ( segid="sbm2" and resid 28   and name N   )  -1.0100  0.2  0.2
!peaks in LC ovlp slightly

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 29   and name C   )
       ( segid="sbm2" and resid 30   and name N  )  -1.8400  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 32   and name C   )
       ( segid="sbm2" and resid 33   and name N   )  -0.5200  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 35   and name C   )
       ( segid="sbm2" and resid 36   and name N   )  0.9100  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 38   and name C   )
!       ( segid="sbm2" and resid 39   and name N   )  -0.2900  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 40   and name C   )
!       ( segid="sbm2" and resid 41   and name N   )  -0.06500  0.2  0.2
!back in 980210, ave of 41d and 41e, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 41   and name C   )
       ( segid="sbm2" and resid 42   and name N   )  -0.14000  0.2  0.2
!back in 980210, ave of 42d (0.03) and 42e(-0.30)

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 43   and name C   )
!       ( segid="sbm2" and resid 44   and name N   )  -0.1000  0.2  0.2

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 49   and name C   )
!       ( segid="sbm2" and resid 50   and name N   )  -1.8000  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 50   and name C   )
!       ( segid="sbm2" and resid 51   and name N   )  0.6100  0.2  0.2
!back in 980210, out 980311

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 58   and name C   )
!       ( segid="sbm2" and resid 59   and name N   )  -1.8200  0.2  0.2
!back in 980210, out 980311 - vios

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 65   and name C   )
!       ( segid="sbm2" and resid 66   and name N   )  -1.4200  0.2  0.2
!own peaks ovlp in LC, out 980311 - vios

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 76   and name C   )
       ( segid="sbm2" and resid 77   and name N   )  0.3600  0.2  0.2
!back in 980210

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 78   and name C   )
       ( segid="sbm2" and resid 79   and name N   )  0.7900  0.2  0.2

assign ( resid 500  and name OO  )
       ( resid 500  and name Z   )
       ( resid 500  and name X   )
       ( resid 500  and name Y   )
       ( segid="sbm2" and resid 79   and name C   )
       ( segid="sbm2" and resid 80   and name N   )  -0.5700  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 89   and name C   )
!       ( segid="sbm2" and resid 90   and name N   )  0.12000  0.2  0.2
!back in 980210

!assign ( resid 500  and name OO  )
!       ( resid 500  and name Z   )
!       ( resid 500  and name X   )
!       ( resid 500  and name Y   )
!       ( segid="sbm2" and resid 90   and name C   )
!       ( segid="sbm2" and resid 91   and name N   )  0.1600  0.2  0.2

!this is a test file






  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    MET   0          1H        MET   0  -9.958   6.670  11.225
    2   2H    MET   0          2H        MET   0 -10.979   7.973  11.590
    3   3H    MET   0          3H        MET   0  -9.296   8.200  11.552
    4    HA   MET   0           HA       MET   0  -9.023   7.505  13.632
    5   1HB   MET   0          1HB       MET   0 -10.961   8.975  13.919
    6   2HB   MET   0          2HB       MET   0 -12.053   7.635  13.570
    7   1HG   MET   0          1HG       MET   0 -11.454   6.489  15.570
    8   2HG   MET   0          2HG       MET   0 -10.049   7.524  15.830
    9   1HE   MET   0          1HE       MET   0 -11.488   7.011  18.100
   10   2HE   MET   0          2HE       MET   0 -10.558   8.495  18.282
   11   3HE   MET   0          3HE       MET   0 -12.235   8.442  18.823
   12    H    SER   1           H        SER   1 -10.773   5.446  11.550
   13    HA   SER   1           HA       SER   1 -11.396   3.291  13.321
   14   1HB   SER   1          1HB       SER   1 -11.807   2.030  11.393
   15   2HB   SER   1          2HB       SER   1 -12.000   3.672  10.785
   16    HG   SER   1           HG       SER   1 -10.578   2.197   9.562
   17    H    GLU   2           H        GLU   2 -10.187   1.131  13.250
   18    HA   GLU   2           HA       GLU   2  -7.579   1.414  14.287
   19   1HB   GLU   2          1HB       GLU   2  -8.946  -0.938  12.960
   20   2HB   GLU   2          2HB       GLU   2  -7.349  -1.058  13.697
   21   1HG   GLU   2          1HG       GLU   2  -9.110  -1.736  15.289
   22   2HG   GLU   2          2HG       GLU   2  -8.277  -0.285  15.847
   23    H    LEU   3           H        LEU   3  -8.660   0.973  10.954
   24    HA   LEU   3           HA       LEU   3  -6.108   0.406   9.819
   25   1HB   LEU   3          1HB       LEU   3  -8.600   0.433   8.811
   26   2HB   LEU   3          2HB       LEU   3  -8.090   2.018   8.240
   27    HG   LEU   3           HG       LEU   3  -6.663  -0.612   7.725
   28   1HD1  LEU   3          1HD1      LEU   3  -8.836  -0.075   6.470
   29   2HD1  LEU   3          2HD1      LEU   3  -7.950   1.255   5.726
   30   3HD1  LEU   3          3HD1      LEU   3  -7.418  -0.407   5.476
   31   1HD2  LEU   3          1HD2      LEU   3  -5.986   2.264   7.076
   32   2HD2  LEU   3          2HD2      LEU   3  -4.966   1.046   7.842
   33   3HD2  LEU   3          3HD2      LEU   3  -5.339   0.927   6.124
   34    H    GLU   4           H        GLU   4  -7.812   3.550  10.211
   35    HA   GLU   4           HA       GLU   4  -5.881   5.197   9.016
   36   1HB   GLU   4          1HB       GLU   4  -7.756   5.626  11.346
   37   2HB   GLU   4          2HB       GLU   4  -6.646   6.901  10.842
   38   1HG   GLU   4          1HG       GLU   4  -8.854   7.136   9.744
   39   2HG   GLU   4          2HG       GLU   4  -7.575   6.835   8.567
   40    H    LYS   5           H        LYS   5  -6.025   4.035  12.372
   41    HA   LYS   5           HA       LYS   5  -3.781   5.262  13.491
   42   1HB   LYS   5          1HB       LYS   5  -4.552   2.358  13.850
   43   2HB   LYS   5          2HB       LYS   5  -3.645   3.361  14.982
   44   1HG   LYS   5          1HG       LYS   5  -5.669   4.926  14.999
   45   2HG   LYS   5          2HG       LYS   5  -6.546   3.635  14.177
   46   1HD   LYS   5          1HD       LYS   5  -5.802   2.097  16.070
   47   2HD   LYS   5          2HD       LYS   5  -5.273   3.550  16.920
   48   1HE   LYS   5          1HE       LYS   5  -7.540   4.472  16.814
   49   2HE   LYS   5          2HE       LYS   5  -8.086   3.072  15.890
   50   1HZ   LYS   5          1HZ       LYS   5  -7.121   1.779  17.908
   51   2HZ   LYS   5          2HZ       LYS   5  -7.334   3.251  18.723
   52   3HZ   LYS   5          3HZ       LYS   5  -8.666   2.478  18.008
   53    H    ALA   6           H        ALA   6  -3.936   2.336  11.489
   54    HA   ALA   6           HA       ALA   6  -1.045   1.920  11.495
   55   1HB   ALA   6          1HB       ALA   6  -3.444   0.615  10.261
   56   2HB   ALA   6          2HB       ALA   6  -1.877   0.304   9.520
   57   3HB   ALA   6          3HB       ALA   6  -2.151  -0.109  11.213
   58    H    MET   7           H        MET   7  -3.356   3.529   9.355
   59    HA   MET   7           HA       MET   7  -1.634   3.701   7.076
   60   1HB   MET   7          1HB       MET   7  -4.155   4.388   7.368
   61   2HB   MET   7          2HB       MET   7  -3.497   5.947   7.855
   62   1HG   MET   7          1HG       MET   7  -3.785   6.207   5.536
   63   2HG   MET   7          2HG       MET   7  -2.082   5.763   5.662
   64   1HE   MET   7          1HE       MET   7  -2.501   5.323   3.022
   65   2HE   MET   7          2HE       MET   7  -1.237   4.426   3.859
   66   3HE   MET   7          3HE       MET   7  -2.272   3.599   2.697
   67    H    VAL   8           H        VAL   8  -2.101   5.892   9.850
   68    HA   VAL   8           HA       VAL   8  -0.075   7.780   9.083
   69    HB   VAL   8           HB       VAL   8  -0.976   7.105  11.897
   70   1HG1  VAL   8          1HG1      VAL   8   0.128   9.616  10.599
   71   2HG1  VAL   8          2HG1      VAL   8  -0.456   9.516  12.260
   72   3HG1  VAL   8          3HG1      VAL   8   0.964   8.593  11.767
   73   1HG2  VAL   8          1HG2      VAL   8  -2.921   7.489  10.413
   74   2HG2  VAL   8          2HG2      VAL   8  -2.717   8.821  11.549
   75   3HG2  VAL   8          3HG2      VAL   8  -2.205   9.006   9.871
   76    H    ALA   9           H        ALA   9  -0.013   4.764  10.943
   77    HA   ALA   9           HA       ALA   9   2.609   4.959  12.007
   78   1HB   ALA   9          1HB       ALA   9   0.940   3.157  12.542
   79   2HB   ALA   9          2HB       ALA   9   1.271   2.447  10.962
   80   3HB   ALA   9          3HB       ALA   9   2.549   2.537  12.174
   81    H    LEU  10           H        LEU  10   1.493   3.630   8.883
   82    HA   LEU  10           HA       LEU  10   3.905   2.739   7.831
   83   1HB   LEU  10          1HB       LEU  10   1.447   3.958   6.647
   84   2HB   LEU  10          2HB       LEU  10   2.855   3.889   5.592
   85    HG   LEU  10           HG       LEU  10   3.043   1.425   6.149
   86   1HD1  LEU  10          1HD1      LEU  10   1.642   1.660   8.264
   87   2HD1  LEU  10          2HD1      LEU  10   0.231   1.780   7.213
   88   3HD1  LEU  10          3HD1      LEU  10   1.205   0.311   7.216
   89   1HD2  LEU  10          1HD2      LEU  10   1.957   2.312   4.077
   90   2HD2  LEU  10          2HD2      LEU  10   1.269   0.779   4.611
   91   3HD2  LEU  10          3HD2      LEU  10   0.408   2.287   4.919
   92    H    ILE  11           H        ILE  11   2.629   6.081   7.760
   93    HA   ILE  11           HA       ILE  11   4.912   7.249   6.486
   94    HB   ILE  11           HB       ILE  11   2.925   8.489   8.421
   95   1HG1  ILE  11          1HG1      ILE  11   2.996   8.623   5.394
   96   2HG1  ILE  11          2HG1      ILE  11   2.032   7.440   6.279
   97   1HG2  ILE  11          1HG2      ILE  11   4.947   9.704   6.518
   98   2HG2  ILE  11          2HG2      ILE  11   3.634  10.617   7.263
   99   3HG2  ILE  11          3HG2      ILE  11   4.887   9.892   8.271
  100   1HD1  ILE  11          1HD1      ILE  11   1.824  10.444   6.638
  101   2HD1  ILE  11          2HD1      ILE  11   0.719   9.471   5.667
  102   3HD1  ILE  11          3HD1      ILE  11   0.810   9.225   7.411
  103    H    ASP  12           H        ASP  12   3.981   6.817   9.878
  104    HA   ASP  12           HA       ASP  12   6.026   8.108  11.252
  105   1HB   ASP  12          1HB       ASP  12   4.038   6.792  12.165
  106   2HB   ASP  12          2HB       ASP  12   5.057   5.361  12.030
  107    H    VAL  13           H        VAL  13   6.049   4.720  10.046
  108    HA   VAL  13           HA       VAL  13   8.861   4.395  10.780
  109    HB   VAL  13           HB       VAL  13   6.988   2.640   9.154
  110   1HG1  VAL  13          1HG1      VAL  13   9.809   2.202  10.175
  111   2HG1  VAL  13          2HG1      VAL  13   8.748   0.877   9.697
  112   3HG1  VAL  13          3HG1      VAL  13   9.236   2.087   8.510
  113   1HG2  VAL  13          1HG2      VAL  13   7.871   2.679  12.051
  114   2HG2  VAL  13          2HG2      VAL  13   6.227   2.737  11.416
  115   3HG2  VAL  13          3HG2      VAL  13   7.163   1.247  11.303
  116    H    PHE  14           H        PHE  14   7.188   5.109   7.716
  117    HA   PHE  14           HA       PHE  14   9.518   4.648   6.128
  118   1HB   PHE  14          1HB       PHE  14   7.266   4.976   5.127
  119   2HB   PHE  14          2HB       PHE  14   7.315   6.673   5.609
  120    HD1  PHE  14           HD1      PHE  14   8.956   8.231   4.586
  121    HD2  PHE  14           HD2      PHE  14   8.592   4.156   3.275
  122    HE1  PHE  14           HE1      PHE  14  10.243   8.776   2.533
  123    HE2  PHE  14           HE2      PHE  14   9.877   4.701   1.224
  124    HZ   PHE  14           HZ       PHE  14  10.702   7.010   0.853
  125    H    HIS  15           H        HIS  15   8.406   7.370   8.041
  126    HA   HIS  15           HA       HIS  15  10.458   9.210   7.103
  127   1HB   HIS  15          1HB       HIS  15   8.301  10.017   7.991
  128   2HB   HIS  15          2HB       HIS  15   8.687   9.318   9.563
  129    HD1  HIS  15           HD1      HIS  15   9.113  12.350   7.581
  130    HD2  HIS  15           HD2      HIS  15  11.140  10.539  10.742
  131    HE1  HIS  15           HE1      HIS  15  10.605  14.131   8.589
  132    H    GLN  16           H        GLN  16  10.104   6.952   9.786
  133    HA   GLN  16           HA       GLN  16  12.170   7.847  11.468
  134   1HB   GLN  16          1HB       GLN  16  10.521   5.906  11.836
  135   2HB   GLN  16          2HB       GLN  16  11.655   4.917  10.918
  136   1HG   GLN  16          1HG       GLN  16  12.452   6.528  13.360
  137   2HG   GLN  16          2HG       GLN  16  11.979   4.831  13.426
  138   1HE2  GLN  16          2HE2      GLN  16  13.249   3.485  11.564
  139   2HE2  GLN  16          1HE2      GLN  16  14.919   3.783  11.516
  140    H    TYR  17           H        TYR  17  12.422   5.673   8.639
  141    HA   TYR  17           HA       TYR  17  15.281   5.346   8.927
  142   1HB   TYR  17          1HB       TYR  17  13.322   4.838   6.682
  143   2HB   TYR  17          2HB       TYR  17  15.056   4.620   6.445
  144    HD1  TYR  17           HD1      TYR  17  12.336   3.705   8.869
  145    HD2  TYR  17           HD2      TYR  17  16.001   2.534   6.953
  146    HE1  TYR  17           HE1      TYR  17  12.197   1.481   9.958
  147    HE2  TYR  17           HE2      TYR  17  15.861   0.313   8.044
  148    HH   TYR  17           HH       TYR  17  13.272  -0.997   9.221
  149    H    SER  18           H        SER  18  13.227   7.445   6.907
  150    HA   SER  18           HA       SER  18  15.652   8.916   5.992
  151   1HB   SER  18          1HB       SER  18  12.764   9.256   5.144
  152   2HB   SER  18          2HB       SER  18  14.182   9.950   4.362
  153    HG   SER  18           HG       SER  18  13.076   7.627   3.884
  154    H    GLY  19           H        GLY  19  15.547   9.544   8.552
  155   1HA   GLY  19          1HA       GLY  19  14.034  12.133   8.746
  156   2HA   GLY  19          2HA       GLY  19  14.386  11.105  10.139
  157    H    ARG  20           H        ARG  20  17.025  10.598   8.470
  158    HA   ARG  20           HA       ARG  20  18.752  12.398   9.983
  159   1HB   ARG  20          1HB       ARG  20  19.519  10.981   7.432
  160   2HB   ARG  20          2HB       ARG  20  20.527  11.359   8.831
  161   1HG   ARG  20          1HG       ARG  20  19.156   9.763  10.187
  162   2HG   ARG  20          2HG       ARG  20  18.290   9.316   8.716
  163   1HD   ARG  20          1HD       ARG  20  21.280   9.047   9.155
  164   2HD   ARG  20          2HD       ARG  20  20.116   7.723   9.169
  165    HE   ARG  20           HE       ARG  20  21.125   9.107   6.786
  166   1HH1  ARG  20          1HH2      ARG  20  20.802   6.180   6.823
  167   2HH1  ARG  20          2HH2      ARG  20  19.332   5.936   5.940
  168   1HH2  ARG  20          1HH1      ARG  20  18.295   9.232   6.240
  169   2HH2  ARG  20          2HH1      ARG  20  17.912   7.664   5.610
  170    H    GLU  21           H        GLU  21  17.298  12.597   6.745
  171    HA   GLU  21           HA       GLU  21  18.147  15.444   6.770
  172   1HB   GLU  21          1HB       GLU  21  18.632  13.744   4.312
  173   2HB   GLU  21          2HB       GLU  21  19.183  15.391   4.616
  174   1HG   GLU  21          1HG       GLU  21  20.576  14.520   6.509
  175   2HG   GLU  21          2HG       GLU  21  20.109  12.882   6.045
  176    H    GLY  22           H        GLY  22  16.375  12.915   4.955
  177   1HA   GLY  22          1HA       GLY  22  14.375  13.093   3.727
  178   2HA   GLY  22          2HA       GLY  22  13.880  14.190   5.007
  179    H    ASP  23           H        ASP  23  16.695  15.299   3.482
  180    HA   ASP  23           HA       ASP  23  15.631  17.731   2.598
  181   1HB   ASP  23          1HB       ASP  23  17.943  16.125   1.472
  182   2HB   ASP  23          2HB       ASP  23  17.580  17.776   0.970
  183    H    LYS  24           H        LYS  24  16.278  14.880   0.523
  184    HA   LYS  24           HA       LYS  24  14.433  15.975  -1.520
  185   1HB   LYS  24          1HB       LYS  24  16.135  13.457  -1.485
  186   2HB   LYS  24          2HB       LYS  24  15.170  14.004  -2.856
  187   1HG   LYS  24          1HG       LYS  24  16.466  16.191  -2.747
  188   2HG   LYS  24          2HG       LYS  24  17.548  15.394  -1.605
  189   1HD   LYS  24          1HD       LYS  24  17.988  13.622  -3.293
  190   2HD   LYS  24          2HD       LYS  24  16.965  14.488  -4.440
  191   1HE   LYS  24          1HE       LYS  24  18.464  16.487  -4.168
  192   2HE   LYS  24          2HE       LYS  24  19.535  15.490  -3.184
  193   1HZ   LYS  24          1HZ       LYS  24  19.279  13.920  -5.283
  194   2HZ   LYS  24          2HZ       LYS  24  19.033  15.410  -6.055
  195   3HZ   LYS  24          3HZ       LYS  24  20.471  15.128  -5.194
  196    H    HIS  25           H        HIS  25  13.077  13.963  -2.516
  197    HA   HIS  25           HA       HIS  25  11.755  12.479  -0.269
  198   1HB   HIS  25          1HB       HIS  25  10.307  13.740  -2.621
  199   2HB   HIS  25          2HB       HIS  25   9.579  12.947  -1.224
  200    HD1  HIS  25           HD1      HIS  25   9.595  14.241   1.038
  201    HD2  HIS  25           HD2      HIS  25  11.214  16.393  -2.145
  202    HE1  HIS  25           HE1      HIS  25   9.806  16.638   1.828
  203    H    LYS  26           H        LYS  26  13.768  11.426  -1.814
  204    HA   LYS  26           HA       LYS  26  12.309   9.492  -3.563
  205   1HB   LYS  26          1HB       LYS  26  14.955  10.862  -4.093
  206   2HB   LYS  26          2HB       LYS  26  14.378   9.466  -5.001
  207   1HG   LYS  26          1HG       LYS  26  12.283  10.785  -5.522
  208   2HG   LYS  26          2HG       LYS  26  13.074  12.192  -4.810
  209   1HD   LYS  26          1HD       LYS  26  14.914  12.000  -6.429
  210   2HD   LYS  26          2HD       LYS  26  14.159  10.568  -7.130
  211   1HE   LYS  26          1HE       LYS  26  12.295  11.823  -7.934
  212   2HE   LYS  26          2HE       LYS  26  12.734  13.229  -6.965
  213   1HZ   LYS  26          1HZ       LYS  26  14.957  12.746  -8.451
  214   2HZ   LYS  26          2HZ       LYS  26  13.697  12.416  -9.538
  215   3HZ   LYS  26          3HZ       LYS  26  13.785  13.932  -8.777
  216    H    LEU  27           H        LEU  27  13.181   7.338  -3.500
  217    HA   LEU  27           HA       LEU  27  15.273   6.850  -1.398
  218   1HB   LEU  27          1HB       LEU  27  12.858   6.192  -0.801
  219   2HB   LEU  27          2HB       LEU  27  12.995   4.975  -2.066
  220    HG   LEU  27           HG       LEU  27  15.055   4.098  -0.903
  221   1HD1  LEU  27          1HD1      LEU  27  14.294   6.289   1.013
  222   2HD1  LEU  27          2HD1      LEU  27  14.963   4.797   1.672
  223   3HD1  LEU  27          3HD1      LEU  27  15.894   5.740   0.517
  224   1HD2  LEU  27          1HD2      LEU  27  12.724   3.156  -0.636
  225   2HD2  LEU  27          2HD2      LEU  27  13.792   2.843   0.732
  226   3HD2  LEU  27          3HD2      LEU  27  12.572   4.112   0.838
  227    H    LYS  28           H        LYS  28  16.903   5.398  -2.004
  228    HA   LYS  28           HA       LYS  28  16.959   4.720  -4.868
  229   1HB   LYS  28          1HB       LYS  28  18.948   5.661  -3.547
  230   2HB   LYS  28          2HB       LYS  28  19.094   4.058  -2.826
  231   1HG   LYS  28          1HG       LYS  28  19.294   3.067  -5.086
  232   2HG   LYS  28          2HG       LYS  28  19.186   4.680  -5.793
  233   1HD   LYS  28          1HD       LYS  28  21.209   5.339  -4.471
  234   2HD   LYS  28          2HD       LYS  28  21.351   3.667  -3.928
  235   1HE   LYS  28          1HE       LYS  28  21.510   2.936  -6.299
  236   2HE   LYS  28          2HE       LYS  28  21.450   4.625  -6.804
  237   1HZ   LYS  28          1HZ       LYS  28  23.445   5.035  -5.480
  238   2HZ   LYS  28          2HZ       LYS  28  23.517   3.388  -5.066
  239   3HZ   LYS  28          3HZ       LYS  28  23.722   3.865  -6.681
  240    H    LYS  29           H        LYS  29  17.331   2.494  -5.616
  241    HA   LYS  29           HA       LYS  29  15.725   0.531  -4.319
  242   1HB   LYS  29          1HB       LYS  29  16.572  -0.990  -6.004
  243   2HB   LYS  29          2HB       LYS  29  16.359   0.590  -6.759
  244   1HG   LYS  29          1HG       LYS  29  18.841   1.007  -6.143
  245   2HG   LYS  29          2HG       LYS  29  18.929  -0.736  -5.883
  246   1HD   LYS  29          1HD       LYS  29  17.888  -0.936  -8.250
  247   2HD   LYS  29          2HD       LYS  29  18.349   0.757  -8.439
  248   1HE   LYS  29          1HE       LYS  29  20.688   0.193  -7.926
  249   2HE   LYS  29          2HE       LYS  29  20.239  -1.499  -7.706
  250   1HZ   LYS  29          1HZ       LYS  29  19.210  -0.960 -10.123
  251   2HZ   LYS  29          2HZ       LYS  29  20.601   0.016 -10.139
  252   3HZ   LYS  29          3HZ       LYS  29  20.735  -1.656  -9.868
  253    H    SER  30           H        SER  30  19.252   1.003  -4.381
  254    HA   SER  30           HA       SER  30  20.021  -1.343  -3.026
  255   1HB   SER  30          1HB       SER  30  21.580   0.321  -4.067
  256   2HB   SER  30          2HB       SER  30  21.284   1.392  -2.700
  257    HG   SER  30           HG       SER  30  22.699  -1.004  -2.851
  258    H    GLU  31           H        GLU  31  18.888   1.749  -1.685
  259    HA   GLU  31           HA       GLU  31  19.273   0.723   1.038
  260   1HB   GLU  31          1HB       GLU  31  18.179   3.317  -0.076
  261   2HB   GLU  31          2HB       GLU  31  17.974   2.923   1.631
  262   1HG   GLU  31          1HG       GLU  31  20.017   4.275   1.245
  263   2HG   GLU  31          2HG       GLU  31  20.405   2.678   1.887
  264    H    LEU  32           H        LEU  32  16.673   1.167  -1.279
  265    HA   LEU  32           HA       LEU  32  14.468   0.611   0.464
  266   1HB   LEU  32          1HB       LEU  32  14.479   1.399  -2.035
  267   2HB   LEU  32          2HB       LEU  32  14.605  -0.313  -2.419
  268    HG   LEU  32           HG       LEU  32  12.431   0.843  -0.645
  269   1HD1  LEU  32          1HD1      LEU  32  12.455   0.295  -3.625
  270   2HD1  LEU  32          2HD1      LEU  32  10.983   0.558  -2.692
  271   3HD1  LEU  32          3HD1      LEU  32  12.181   1.844  -2.828
  272   1HD2  LEU  32          1HD2      LEU  32  13.005  -1.864  -1.852
  273   2HD2  LEU  32          2HD2      LEU  32  12.474  -1.460  -0.222
  274   3HD2  LEU  32          3HD2      LEU  32  11.335  -1.383  -1.558
  275    H    LYS  33           H        LYS  33  16.501  -1.588  -1.524
  276    HA   LYS  33           HA       LYS  33  15.220  -3.972  -0.832
  277   1HB   LYS  33          1HB       LYS  33  17.303  -3.522  -2.363
  278   2HB   LYS  33          2HB       LYS  33  18.238  -3.824  -0.900
  279   1HG   LYS  33          1HG       LYS  33  16.179  -5.726  -2.066
  280   2HG   LYS  33          2HG       LYS  33  17.924  -5.881  -2.270
  281   1HD   LYS  33          1HD       LYS  33  17.985  -5.794   0.351
  282   2HD   LYS  33          2HD       LYS  33  16.277  -6.213   0.231
  283   1HE   LYS  33          1HE       LYS  33  17.048  -8.118  -1.337
  284   2HE   LYS  33          2HE       LYS  33  18.663  -7.805  -0.701
  285   1HZ   LYS  33          1HZ       LYS  33  16.294  -8.335   1.003
  286   2HZ   LYS  33          2HZ       LYS  33  17.394  -9.535   0.519
  287   3HZ   LYS  33          3HZ       LYS  33  17.914  -8.246   1.497
  288    H    GLU  34           H        GLU  34  18.003  -2.488   0.855
  289    HA   GLU  34           HA       GLU  34  18.184  -4.222   3.029
  290   1HB   GLU  34          1HB       GLU  34  19.647  -2.192   2.593
  291   2HB   GLU  34          2HB       GLU  34  18.373  -1.205   3.307
  292   1HG   GLU  34          1HG       GLU  34  19.576  -3.563   4.771
  293   2HG   GLU  34          2HG       GLU  34  20.269  -1.945   4.876
  294    H    LEU  35           H        LEU  35  15.772  -1.664   2.530
  295    HA   LEU  35           HA       LEU  35  14.597  -1.882   5.171
  296   1HB   LEU  35          1HB       LEU  35  13.963  -0.536   2.625
  297   2HB   LEU  35          2HB       LEU  35  12.513  -1.126   3.429
  298    HG   LEU  35           HG       LEU  35  14.604   0.444   4.949
  299   1HD1  LEU  35          1HD1      LEU  35  12.359   1.483   3.208
  300   2HD1  LEU  35          2HD1      LEU  35  13.051   2.433   4.523
  301   3HD1  LEU  35          3HD1      LEU  35  14.063   1.936   3.166
  302   1HD2  LEU  35          1HD2      LEU  35  12.693  -0.873   6.059
  303   2HD2  LEU  35          2HD2      LEU  35  12.826   0.830   6.495
  304   3HD2  LEU  35          3HD2      LEU  35  11.604   0.309   5.335
  305    H    ILE  36           H        ILE  36  14.061  -3.633   2.117
  306    HA   ILE  36           HA       ILE  36  11.782  -5.150   2.989
  307    HB   ILE  36           HB       ILE  36  13.970  -6.017   1.086
  308   1HG1  ILE  36          1HG1      ILE  36  11.548  -4.238   0.666
  309   2HG1  ILE  36          2HG1      ILE  36  13.238  -3.807   0.414
  310   1HG2  ILE  36          1HG2      ILE  36  12.181  -7.672   1.868
  311   2HG2  ILE  36          2HG2      ILE  36  11.007  -6.640   1.053
  312   3HG2  ILE  36          3HG2      ILE  36  12.285  -7.423   0.126
  313   1HD1  ILE  36          1HD1      ILE  36  13.287  -5.743  -1.294
  314   2HD1  ILE  36          2HD1      ILE  36  11.526  -5.688  -1.210
  315   3HD1  ILE  36          3HD1      ILE  36  12.427  -4.276  -1.761
  316    H    ASN  37           H        ASN  37  15.274  -5.568   3.374
  317    HA   ASN  37           HA       ASN  37  15.203  -8.256   4.347
  318   1HB   ASN  37          1HB       ASN  37  17.244  -7.117   3.512
  319   2HB   ASN  37          2HB       ASN  37  17.239  -6.099   4.952
  320   1HD2  ASN  37          2HD2      ASN  37  17.967  -9.313   3.742
  321   2HD2  ASN  37          1HD2      ASN  37  18.589  -9.927   5.197
  322    H    ASN  38           H        ASN  38  14.583  -5.196   5.941
  323    HA   ASN  38           HA       ASN  38  14.442  -6.626   8.586
  324   1HB   ASN  38          1HB       ASN  38  16.152  -4.725   8.264
  325   2HB   ASN  38          2HB       ASN  38  14.761  -3.643   8.229
  326   1HD2  ASN  38          2HD2      ASN  38  16.753  -3.588  10.336
  327   2HD2  ASN  38          1HD2      ASN  38  15.988  -4.045  11.781
  328    H    GLU  39           H        GLU  39  12.461  -5.580   6.187
  329    HA   GLU  39           HA       GLU  39  10.309  -4.768   8.129
  330   1HB   GLU  39          1HB       GLU  39  11.207  -2.985   6.492
  331   2HB   GLU  39          2HB       GLU  39  10.396  -3.915   5.234
  332   1HG   GLU  39          1HG       GLU  39   8.815  -2.270   5.933
  333   2HG   GLU  39          2HG       GLU  39   8.294  -3.777   6.690
  334    H    LEU  40           H        LEU  40  11.182  -6.741   5.351
  335    HA   LEU  40           HA       LEU  40   8.442  -7.983   5.428
  336   1HB   LEU  40          1HB       LEU  40  10.286  -7.282   3.185
  337   2HB   LEU  40          2HB       LEU  40   9.410  -8.797   3.020
  338    HG   LEU  40           HG       LEU  40   8.226  -6.851   1.993
  339   1HD1  LEU  40          1HD1      LEU  40   7.101  -8.931   3.265
  340   2HD1  LEU  40          2HD1      LEU  40   6.470  -7.639   4.289
  341   3HD1  LEU  40          3HD1      LEU  40   6.139  -7.637   2.560
  342   1HD2  LEU  40          1HD2      LEU  40   9.065  -5.290   3.900
  343   2HD2  LEU  40          2HD2      LEU  40   7.446  -5.027   3.256
  344   3HD2  LEU  40          3HD2      LEU  40   7.656  -5.872   4.787
  345    H    SER  41           H        SER  41  11.260  -8.485   6.764
  346    HA   SER  41           HA       SER  41  12.020 -11.116   5.827
  347   1HB   SER  41          1HB       SER  41  13.255 -11.155   8.088
  348   2HB   SER  41          2HB       SER  41  13.718  -9.901   6.943
  349    HG   SER  41           HG       SER  41  11.641  -9.066   8.416
  350    H    HIS  42           H        HIS  42   9.665  -9.936   8.133
  351    HA   HIS  42           HA       HIS  42   9.370 -12.450   9.550
  352   1HB   HIS  42          1HB       HIS  42   7.500 -10.075   9.315
  353   2HB   HIS  42          2HB       HIS  42   7.302 -11.411  10.449
  354    HD1  HIS  42           HD1      HIS  42   9.111  -8.235   9.958
  355    HD2  HIS  42           HD2      HIS  42   9.461 -11.574  12.429
  356    HE1  HIS  42           HE1      HIS  42  10.674  -7.574  11.837
  357    H    PHE  43           H        PHE  43   7.405 -10.819   7.036
  358    HA   PHE  43           HA       PHE  43   5.539 -12.982   6.773
  359   1HB   PHE  43          1HB       PHE  43   6.316 -10.721   4.919
  360   2HB   PHE  43          2HB       PHE  43   5.045 -11.880   4.529
  361    HD1  PHE  43           HD1      PHE  43   3.164 -12.219   6.278
  362    HD2  PHE  43           HD2      PHE  43   5.835  -8.853   6.282
  363    HE1  PHE  43           HE1      PHE  43   1.567 -10.953   7.687
  364    HE2  PHE  43           HE2      PHE  43   4.235  -7.588   7.694
  365    HZ   PHE  43           HZ       PHE  43   2.101  -8.640   8.396
  366    H    LEU  44           H        LEU  44   8.762 -12.552   5.619
  367    HA   LEU  44           HA       LEU  44   8.838 -13.995   3.248
  368   1HB   LEU  44          1HB       LEU  44  10.844 -12.983   4.184
  369   2HB   LEU  44          2HB       LEU  44  10.803 -14.090   5.553
  370    HG   LEU  44           HG       LEU  44  11.235 -15.994   4.097
  371   1HD1  LEU  44          1HD1      LEU  44  10.824 -13.947   1.916
  372   2HD1  LEU  44          2HD1      LEU  44  11.797 -15.387   1.617
  373   3HD1  LEU  44          3HD1      LEU  44  10.105 -15.549   2.077
  374   1HD2  LEU  44          1HD2      LEU  44  13.168 -14.657   4.880
  375   2HD2  LEU  44          2HD2      LEU  44  13.482 -15.386   3.305
  376   3HD2  LEU  44          3HD2      LEU  44  13.070 -13.675   3.419
  377    H    GLU  45           H        GLU  45   8.274 -15.232   6.483
  378    HA   GLU  45           HA       GLU  45   8.736 -18.006   5.775
  379   1HB   GLU  45          1HB       GLU  45   8.841 -17.117   8.116
  380   2HB   GLU  45          2HB       GLU  45   7.092 -16.896   8.064
  381   1HG   GLU  45          1HG       GLU  45   6.713 -19.250   7.803
  382   2HG   GLU  45          2HG       GLU  45   8.426 -19.556   7.514
  383    H    GLU  46           H        GLU  46   5.880 -15.912   5.933
  384    HA   GLU  46           HA       GLU  46   4.119 -18.156   5.154
  385   1HB   GLU  46          1HB       GLU  46   3.498 -15.223   5.601
  386   2HB   GLU  46          2HB       GLU  46   2.309 -16.506   5.372
  387   1HG   GLU  46          1HG       GLU  46   3.318 -17.669   7.382
  388   2HG   GLU  46          2HG       GLU  46   4.266 -16.208   7.663
  389    H    ILE  47           H        ILE  47   5.823 -17.948   3.099
  390    HA   ILE  47           HA       ILE  47   4.214 -16.579   0.968
  391    HB   ILE  47           HB       ILE  47   7.229 -16.641   1.287
  392   1HG1  ILE  47          1HG1      ILE  47   5.218 -14.404   0.846
  393   2HG1  ILE  47          2HG1      ILE  47   5.949 -14.816   2.395
  394   1HG2  ILE  47          1HG2      ILE  47   5.528 -16.051  -1.155
  395   2HG2  ILE  47          2HG2      ILE  47   7.193 -15.498  -1.003
  396   3HG2  ILE  47          3HG2      ILE  47   6.840 -17.220  -1.020
  397   1HD1  ILE  47          1HD1      ILE  47   8.215 -14.490   1.056
  398   2HD1  ILE  47          2HD1      ILE  47   7.192 -13.522  -0.005
  399   3HD1  ILE  47          3HD1      ILE  47   7.346 -13.094   1.696
  400    H    LYS  48           H        LYS  48   4.526 -17.642  -1.188
  401    HA   LYS  48           HA       LYS  48   5.467 -20.468  -1.037
  402   1HB   LYS  48          1HB       LYS  48   3.065 -20.540  -0.508
  403   2HB   LYS  48          2HB       LYS  48   2.708 -19.619  -1.970
  404   1HG   LYS  48          1HG       LYS  48   3.473 -21.390  -3.386
  405   2HG   LYS  48          2HG       LYS  48   4.194 -22.254  -2.028
  406   1HD   LYS  48          1HD       LYS  48   2.066 -22.826  -1.126
  407   2HD   LYS  48          2HD       LYS  48   1.232 -21.671  -2.165
  408   1HE   LYS  48          1HE       LYS  48   1.688 -22.984  -4.128
  409   2HE   LYS  48          2HE       LYS  48   2.781 -24.041  -3.235
  410   1HZ   LYS  48          1HZ       LYS  48   0.106 -23.825  -2.148
  411   2HZ   LYS  48          2HZ       LYS  48   0.201 -24.577  -3.665
  412   3HZ   LYS  48          3HZ       LYS  48   1.090 -25.194  -2.356
  413    H    GLU  49           H        GLU  49   4.081 -17.919  -3.149
  414    HA   GLU  49           HA       GLU  49   5.120 -19.155  -5.542
  415   1HB   GLU  49          1HB       GLU  49   4.446 -16.220  -5.236
  416   2HB   GLU  49          2HB       GLU  49   4.362 -17.206  -6.696
  417   1HG   GLU  49          1HG       GLU  49   2.627 -17.550  -4.232
  418   2HG   GLU  49          2HG       GLU  49   2.111 -16.848  -5.766
  419    H    GLN  50           H        GLN  50   7.293 -19.337  -4.130
  420    HA   GLN  50           HA       GLN  50   9.041 -17.283  -3.620
  421   1HB   GLN  50          1HB       GLN  50   9.612 -19.983  -4.853
  422   2HB   GLN  50          2HB       GLN  50  10.887 -18.890  -4.314
  423   1HG   GLN  50          1HG       GLN  50   8.612 -19.785  -2.526
  424   2HG   GLN  50          2HG       GLN  50  10.168 -20.613  -2.597
  425   1HE2  GLN  50          2HE2      GLN  50  12.141 -19.130  -2.169
  426   2HE2  GLN  50          1HE2      GLN  50  11.946 -17.892  -1.024
  427    H    GLU  51           H        GLU  51   8.045 -18.424  -6.790
  428    HA   GLU  51           HA       GLU  51  10.175 -17.077  -8.235
  429   1HB   GLU  51          1HB       GLU  51   8.674 -17.457 -10.241
  430   2HB   GLU  51          2HB       GLU  51   9.054 -18.926  -9.341
  431   1HG   GLU  51          1HG       GLU  51   6.910 -18.781  -8.156
  432   2HG   GLU  51          2HG       GLU  51   6.530 -17.279  -9.000
  433    H    VAL  52           H        VAL  52   7.166 -15.999  -6.865
  434    HA   VAL  52           HA       VAL  52   6.987 -13.603  -8.546
  435    HB   VAL  52           HB       VAL  52   5.768 -14.365  -5.871
  436   1HG1  VAL  52          1HG1      VAL  52   5.526 -11.828  -7.503
  437   2HG1  VAL  52          2HG1      VAL  52   4.302 -12.315  -6.330
  438   3HG1  VAL  52          3HG1      VAL  52   5.951 -11.984  -5.799
  439   1HG2  VAL  52          1HG2      VAL  52   5.019 -15.450  -8.088
  440   2HG2  VAL  52          2HG2      VAL  52   3.763 -14.710  -7.094
  441   3HG2  VAL  52          3HG2      VAL  52   4.382 -13.860  -8.510
  442    H    VAL  53           H        VAL  53   8.179 -14.334  -5.229
  443    HA   VAL  53           HA       VAL  53   9.141 -11.693  -4.740
  444    HB   VAL  53           HB       VAL  53  10.242 -14.309  -3.670
  445   1HG1  VAL  53          1HG1      VAL  53  10.375 -11.435  -2.720
  446   2HG1  VAL  53          2HG1      VAL  53  10.796 -12.812  -1.701
  447   3HG1  VAL  53          3HG1      VAL  53  11.725 -12.480  -3.163
  448   1HG2  VAL  53          1HG2      VAL  53   7.980 -12.536  -2.698
  449   2HG2  VAL  53          2HG2      VAL  53   7.838 -14.194  -3.285
  450   3HG2  VAL  53          3HG2      VAL  53   8.678 -13.863  -1.770
  451    H    ASP  54           H        ASP  54  10.550 -14.521  -6.309
  452    HA   ASP  54           HA       ASP  54  13.238 -13.671  -6.499
  453   1HB   ASP  54          1HB       ASP  54  12.431 -15.929  -7.158
  454   2HB   ASP  54          2HB       ASP  54  11.646 -15.218  -8.568
  455    H    LYS  55           H        LYS  55  10.478 -13.007  -8.676
  456    HA   LYS  55           HA       LYS  55  12.086 -11.422 -10.483
  457   1HB   LYS  55          1HB       LYS  55   9.107 -11.731 -10.068
  458   2HB   LYS  55          2HB       LYS  55   9.755 -10.578 -11.235
  459   1HG   LYS  55          1HG       LYS  55  10.879 -12.338 -12.454
  460   2HG   LYS  55          2HG       LYS  55  10.468 -13.523 -11.214
  461   1HD   LYS  55          1HD       LYS  55   8.073 -13.222 -11.706
  462   2HD   LYS  55          2HD       LYS  55   8.472 -12.023 -12.937
  463   1HE   LYS  55          1HE       LYS  55   9.715 -13.708 -14.212
  464   2HE   LYS  55          2HE       LYS  55   9.392 -14.913 -12.965
  465   1HZ   LYS  55          1HZ       LYS  55   6.940 -14.252 -13.412
  466   2HZ   LYS  55          2HZ       LYS  55   7.544 -13.698 -14.900
  467   3HZ   LYS  55          3HZ       LYS  55   7.724 -15.329 -14.461
  468    H    VAL  56           H        VAL  56  10.428 -10.701  -7.475
  469    HA   VAL  56           HA       VAL  56  10.326  -7.831  -7.818
  470    HB   VAL  56           HB       VAL  56  10.490  -9.592  -5.354
  471   1HG1  VAL  56          1HG1      VAL  56  10.181  -6.598  -5.657
  472   2HG1  VAL  56          2HG1      VAL  56   9.665  -7.460  -4.207
  473   3HG1  VAL  56          3HG1      VAL  56  11.363  -7.473  -4.683
  474   1HG2  VAL  56          1HG2      VAL  56   8.432  -9.680  -6.843
  475   2HG2  VAL  56          2HG2      VAL  56   8.124  -9.185  -5.178
  476   3HG2  VAL  56          3HG2      VAL  56   8.178  -7.977  -6.461
  477    H    MET  57           H        MET  57  12.634  -9.896  -5.999
  478    HA   MET  57           HA       MET  57  14.533  -7.907  -5.446
  479   1HB   MET  57          1HB       MET  57  14.988 -10.838  -6.093
  480   2HB   MET  57          2HB       MET  57  16.196  -9.775  -5.369
  481   1HG   MET  57          1HG       MET  57  13.461 -10.242  -4.157
  482   2HG   MET  57          2HG       MET  57  14.890 -11.175  -3.709
  483   1HE   MET  57          1HE       MET  57  13.995 -10.537  -1.548
  484   2HE   MET  57          2HE       MET  57  14.620  -9.172  -0.611
  485   3HE   MET  57          3HE       MET  57  13.124  -9.005  -1.526
  486    H    GLU  58           H        GLU  58  13.865  -9.494  -8.494
  487    HA   GLU  58           HA       GLU  58  16.329  -8.395  -9.720
  488   1HB   GLU  58          1HB       GLU  58  15.519 -10.615 -10.499
  489   2HB   GLU  58          2HB       GLU  58  13.985  -9.883 -10.973
  490   1HG   GLU  58          1HG       GLU  58  15.016  -8.579 -12.680
  491   2HG   GLU  58          2HG       GLU  58  16.633  -8.907 -12.056
  492    H    THR  59           H        THR  59  12.894  -7.666  -9.512
  493    HA   THR  59           HA       THR  59  13.019  -5.587 -11.543
  494    HB   THR  59           HB       THR  59  11.077  -5.584  -9.226
  495    HG1  THR  59           HG1      THR  59   9.825  -6.950 -10.779
  496   1HG2  THR  59          1HG2      THR  59  10.913  -4.803 -12.151
  497   2HG2  THR  59          2HG2      THR  59   9.543  -4.781 -11.045
  498   3HG2  THR  59          3HG2      THR  59  10.918  -3.713 -10.765
  499    H    LEU  60           H        LEU  60  13.322  -5.559  -7.946
  500    HA   LEU  60           HA       LEU  60  13.758  -2.739  -7.730
  501   1HB   LEU  60          1HB       LEU  60  14.524  -5.171  -6.125
  502   2HB   LEU  60          2HB       LEU  60  15.251  -3.624  -5.714
  503    HG   LEU  60           HG       LEU  60  13.122  -4.258  -4.446
  504   1HD1  LEU  60          1HD1      LEU  60  14.089  -1.877  -4.806
  505   2HD1  LEU  60          2HD1      LEU  60  12.765  -1.668  -5.951
  506   3HD1  LEU  60          3HD1      LEU  60  12.422  -2.024  -4.261
  507   1HD2  LEU  60          1HD2      LEU  60  12.021  -5.063  -6.652
  508   2HD2  LEU  60          2HD2      LEU  60  11.024  -4.165  -5.510
  509   3HD2  LEU  60          3HD2      LEU  60  11.673  -3.358  -6.936
  510    H    ASP  61           H        ASP  61  16.192  -5.372  -7.868
  511    HA   ASP  61           HA       ASP  61  18.451  -3.730  -8.144
  512   1HB   ASP  61          1HB       ASP  61  18.493  -6.222  -7.884
  513   2HB   ASP  61          2HB       ASP  61  18.003  -6.367  -9.573
  514    H    GLU  62           H        GLU  62  15.916  -4.388 -10.436
  515    HA   GLU  62           HA       GLU  62  17.494  -3.124 -12.636
  516   1HB   GLU  62          1HB       GLU  62  14.891  -4.619 -12.564
  517   2HB   GLU  62          2HB       GLU  62  15.507  -3.840 -14.014
  518   1HG   GLU  62          1HG       GLU  62  17.066  -5.916 -12.454
  519   2HG   GLU  62          2HG       GLU  62  16.060  -6.312 -13.848
  520    H    ASP  63           H        ASP  63  16.657  -1.580 -10.552
  521    HA   ASP  63           HA       ASP  63  14.309  -0.097 -10.562
  522   1HB   ASP  63          1HB       ASP  63  16.142   0.391  -9.073
  523   2HB   ASP  63          2HB       ASP  63  17.124   0.967 -10.421
  524    H    GLY  64           H        GLY  64  17.045   0.165 -12.809
  525   1HA   GLY  64          1HA       GLY  64  17.288   1.260 -14.847
  526   2HA   GLY  64          2HA       GLY  64  15.581   0.855 -15.071
  527    H    ASP  65           H        ASP  65  15.414   2.729 -12.400
  528    HA   ASP  65           HA       ASP  65  15.053   5.200 -14.023
  529   1HB   ASP  65          1HB       ASP  65  13.099   4.169 -12.782
  530   2HB   ASP  65          2HB       ASP  65  13.903   4.643 -11.285
  531    H    GLY  66           H        GLY  66  17.273   3.994 -11.634
  532   1HA   GLY  66          1HA       GLY  66  19.063   5.151 -10.670
  533   2HA   GLY  66          2HA       GLY  66  18.409   6.635 -11.363
  534    H    GLU  67           H        GLU  67  15.734   6.153 -10.106
  535    HA   GLU  67           HA       GLU  67  16.324   6.225  -7.207
  536   1HB   GLU  67          1HB       GLU  67  15.162   8.596  -8.704
  537   2HB   GLU  67          2HB       GLU  67  15.169   8.438  -6.948
  538   1HG   GLU  67          1HG       GLU  67  17.701   8.118  -7.126
  539   2HG   GLU  67          2HG       GLU  67  17.549   8.659  -8.798
  540    H    CYS  68           H        CYS  68  14.622   5.388  -6.045
  541    HA   CYS  68           HA       CYS  68  12.071   4.870  -7.526
  542   1HB   CYS  68          1HB       CYS  68  13.242   3.563  -5.048
  543   2HB   CYS  68          2HB       CYS  68  11.685   3.147  -5.766
  544    HG   CYS  68           HG       CYS  68  14.057   1.807  -6.630
  545    H    ASP  69           H        ASP  69  10.300   6.023  -6.907
  546    HA   ASP  69           HA       ASP  69  10.500   7.865  -4.634
  547   1HB   ASP  69          1HB       ASP  69   8.344   7.309  -6.683
  548   2HB   ASP  69          2HB       ASP  69   8.135   8.468  -5.370
  549    H    PHE  70           H        PHE  70   8.106   7.971  -3.451
  550    HA   PHE  70           HA       PHE  70   8.050   5.563  -1.812
  551   1HB   PHE  70          1HB       PHE  70   7.575   7.865  -0.911
  552   2HB   PHE  70          2HB       PHE  70   6.107   7.906  -1.883
  553    HD1  PHE  70           HD1      PHE  70   4.340   6.076  -1.492
  554    HD2  PHE  70           HD2      PHE  70   7.584   6.841   1.219
  555    HE1  PHE  70           HE1      PHE  70   3.115   4.897   0.311
  556    HE2  PHE  70           HE2      PHE  70   6.356   5.663   3.021
  557    HZ   PHE  70           HZ       PHE  70   4.122   4.689   2.566
  558    H    GLN  71           H        GLN  71   6.145   6.855  -4.476
  559    HA   GLN  71           HA       GLN  71   3.903   5.097  -4.261
  560   1HB   GLN  71          1HB       GLN  71   5.227   6.232  -6.746
  561   2HB   GLN  71          2HB       GLN  71   3.622   5.501  -6.692
  562   1HG   GLN  71          1HG       GLN  71   2.782   7.229  -5.264
  563   2HG   GLN  71          2HG       GLN  71   4.403   7.854  -4.957
  564   1HE2  GLN  71          2HE2      GLN  71   1.689   7.998  -7.129
  565   2HE2  GLN  71          1HE2      GLN  71   2.384   9.062  -8.255
  566    H    GLU  72           H        GLU  72   7.126   4.657  -5.673
  567    HA   GLU  72           HA       GLU  72   6.513   2.049  -6.797
  568   1HB   GLU  72          1HB       GLU  72   9.141   3.423  -6.158
  569   2HB   GLU  72          2HB       GLU  72   9.028   1.856  -6.960
  570   1HG   GLU  72          1HG       GLU  72   7.750   2.844  -8.792
  571   2HG   GLU  72          2HG       GLU  72   7.744   4.408  -7.976
  572    H    PHE  73           H        PHE  73   7.484   3.196  -3.667
  573    HA   PHE  73           HA       PHE  73   8.299   0.536  -2.652
  574   1HB   PHE  73          1HB       PHE  73   9.267   2.555  -1.616
  575   2HB   PHE  73          2HB       PHE  73   7.652   3.156  -1.248
  576    HD1  PHE  73           HD1      PHE  73   9.940   0.259  -0.623
  577    HD2  PHE  73           HD2      PHE  73   6.597   2.564   0.778
  578    HE1  PHE  73           HE1      PHE  73   9.971  -0.997   1.513
  579    HE2  PHE  73           HE2      PHE  73   6.629   1.308   2.916
  580    HZ   PHE  73           HZ       PHE  73   8.316  -0.472   3.284
  581    H    MET  74           H        MET  74   5.330   2.492  -2.564
  582    HA   MET  74           HA       MET  74   4.015   0.552  -0.859
  583   1HB   MET  74          1HB       MET  74   3.297   3.025  -1.491
  584   2HB   MET  74          2HB       MET  74   2.488   2.235  -2.843
  585   1HG   MET  74          1HG       MET  74   0.851   2.316  -1.124
  586   2HG   MET  74          2HG       MET  74   1.457   0.661  -1.082
  587   1HE   MET  74          1HE       MET  74   2.553  -0.441   0.656
  588   2HE   MET  74          2HE       MET  74   2.599   0.110   2.326
  589   3HE   MET  74          3HE       MET  74   1.053  -0.053   1.488
  590    H    ALA  75           H        ALA  75   4.609   0.701  -4.364
  591    HA   ALA  75           HA       ALA  75   2.696  -1.444  -4.952
  592   1HB   ALA  75          1HB       ALA  75   5.015  -0.273  -6.515
  593   2HB   ALA  75          2HB       ALA  75   3.853  -1.440  -7.146
  594   3HB   ALA  75          3HB       ALA  75   3.317   0.175  -6.684
  595    H    PHE  76           H        PHE  76   6.307  -1.340  -4.863
  596    HA   PHE  76           HA       PHE  76   6.600  -4.136  -5.231
  597   1HB   PHE  76          1HB       PHE  76   8.345  -2.133  -3.777
  598   2HB   PHE  76          2HB       PHE  76   8.804  -3.824  -3.944
  599    HD1  PHE  76           HD1      PHE  76   8.353  -4.726  -6.530
  600    HD2  PHE  76           HD2      PHE  76   9.320  -0.705  -5.349
  601    HE1  PHE  76           HE1      PHE  76   9.203  -4.258  -8.799
  602    HE2  PHE  76           HE2      PHE  76  10.171  -0.245  -7.627
  603    HZ   PHE  76           HZ       PHE  76  10.115  -2.022  -9.354
  604    H    VAL  77           H        VAL  77   5.871  -2.283  -2.342
  605    HA   VAL  77           HA       VAL  77   6.278  -4.458  -0.482
  606    HB   VAL  77           HB       VAL  77   4.638  -1.912  -0.341
  607   1HG1  VAL  77          1HG1      VAL  77   5.039  -4.101   1.708
  608   2HG1  VAL  77          2HG1      VAL  77   4.623  -2.451   2.170
  609   3HG1  VAL  77          3HG1      VAL  77   3.522  -3.388   1.161
  610   1HG2  VAL  77          1HG2      VAL  77   7.236  -1.951  -0.352
  611   2HG2  VAL  77          2HG2      VAL  77   6.433  -1.053   0.935
  612   3HG2  VAL  77          3HG2      VAL  77   7.093  -2.656   1.257
  613    H    SER  78           H        SER  78   3.542  -3.373  -2.447
  614    HA   SER  78           HA       SER  78   1.597  -5.111  -1.205
  615   1HB   SER  78          1HB       SER  78   0.121  -4.355  -2.847
  616   2HB   SER  78          2HB       SER  78   1.287  -3.035  -2.805
  617    HG   SER  78           HG       SER  78   1.962  -3.582  -4.729
  618    H    MET  79           H        MET  79   3.386  -5.391  -4.321
  619    HA   MET  79           HA       MET  79   2.439  -7.900  -5.094
  620   1HB   MET  79          1HB       MET  79   5.242  -6.784  -5.379
  621   2HB   MET  79          2HB       MET  79   4.619  -8.172  -6.271
  622   1HG   MET  79          1HG       MET  79   2.750  -6.669  -7.097
  623   2HG   MET  79          2HG       MET  79   3.635  -5.314  -6.397
  624   1HE   MET  79          1HE       MET  79   3.847  -4.033  -8.447
  625   2HE   MET  79          2HE       MET  79   5.443  -4.013  -7.684
  626   3HE   MET  79          3HE       MET  79   5.300  -4.186  -9.432
  627    H    VAL  80           H        VAL  80   5.295  -7.243  -3.062
  628    HA   VAL  80           HA       VAL  80   5.946  -9.965  -2.568
  629    HB   VAL  80           HB       VAL  80   6.360  -7.524  -0.812
  630   1HG1  VAL  80          1HG1      VAL  80   7.410 -10.355  -0.624
  631   2HG1  VAL  80          2HG1      VAL  80   8.220  -8.992   0.150
  632   3HG1  VAL  80          3HG1      VAL  80   6.576  -9.423   0.620
  633   1HG2  VAL  80          1HG2      VAL  80   7.407  -7.577  -3.124
  634   2HG2  VAL  80          2HG2      VAL  80   8.559  -7.451  -1.794
  635   3HG2  VAL  80          3HG2      VAL  80   8.310  -8.999  -2.603
  636    H    THR  81           H        THR  81   3.783  -7.748  -0.794
  637    HA   THR  81           HA       THR  81   3.109  -9.673   1.255
  638    HB   THR  81           HB       THR  81   1.402  -7.355   0.308
  639    HG1  THR  81           HG1      THR  81   3.115  -7.059   2.455
  640   1HG2  THR  81          1HG2      THR  81   0.425  -9.005   1.926
  641   2HG2  THR  81          2HG2      THR  81   1.733  -8.615   3.043
  642   3HG2  THR  81          3HG2      THR  81   0.566  -7.374   2.584
  643    H    THR  82           H        THR  82   1.478  -8.600  -1.727
  644    HA   THR  82           HA       THR  82  -0.667 -10.533  -1.486
  645    HB   THR  82           HB       THR  82  -1.216  -9.862  -3.803
  646    HG1  THR  82           HG1      THR  82   0.244  -8.056  -4.533
  647   1HG2  THR  82          1HG2      THR  82  -1.772  -8.441  -1.754
  648   2HG2  THR  82          2HG2      THR  82  -0.411  -7.419  -2.217
  649   3HG2  THR  82          3HG2      THR  82  -1.787  -7.603  -3.306
  650    H    ALA  83           H        ALA  83   2.597 -10.724  -2.564
  651    HA   ALA  83           HA       ALA  83   2.498 -12.659  -4.601
  652   1HB   ALA  83          1HB       ALA  83   4.462 -12.442  -2.297
  653   2HB   ALA  83          2HB       ALA  83   4.708 -13.448  -3.724
  654   3HB   ALA  83          3HB       ALA  83   4.624 -11.694  -3.886
  655    H    CYS  84           H        CYS  84   2.252 -13.089  -1.085
  656    HA   CYS  84           HA       CYS  84   2.042 -15.987  -1.257
  657   1HB   CYS  84          1HB       CYS  84   2.757 -14.729   0.811
  658   2HB   CYS  84          2HB       CYS  84   1.092 -14.171   0.981
  659    HG   CYS  84           HG       CYS  84   2.086 -17.039   1.522
  660    H    HIS  85           H        HIS  85   0.397 -16.196  -2.909
  661    HA   HIS  85           HA       HIS  85  -2.107 -15.056  -3.074
  662   1HB   HIS  85          1HB       HIS  85  -2.871 -17.060  -4.187
  663   2HB   HIS  85          2HB       HIS  85  -1.176 -16.821  -4.606
  664    HD1  HIS  85           HD1      HIS  85  -3.008 -19.587  -4.218
  665    HD2  HIS  85           HD2      HIS  85   0.166 -18.203  -1.898
  666    HE1  HIS  85           HE1      HIS  85  -2.067 -21.607  -3.015
  667    H    GLU  86           H        GLU  86  -3.998 -15.118  -1.939
  668    HA   GLU  86           HA       GLU  86  -5.453 -15.529  -0.152
  669   1HB   GLU  86          1HB       GLU  86  -5.344 -17.816  -1.312
  670   2HB   GLU  86          2HB       GLU  86  -4.217 -18.285  -0.040
  671   1HG   GLU  86          1HG       GLU  86  -5.967 -17.520   1.638
  672   2HG   GLU  86          2HG       GLU  86  -7.090 -17.390   0.283
  673    H    PHE  87           H        PHE  87  -3.522 -14.061   0.824
  674    HA   PHE  87           HA       PHE  87  -1.848 -15.331   2.807
  675   1HB   PHE  87          1HB       PHE  87  -1.781 -12.882   3.728
  676   2HB   PHE  87          2HB       PHE  87  -1.062 -13.217   2.154
  677    HD1  PHE  87           HD1      PHE  87  -2.351 -12.710   0.057
  678    HD2  PHE  87           HD2      PHE  87  -3.693 -11.463   3.943
  679    HE1  PHE  87           HE1      PHE  87  -3.882 -11.070  -0.998
  680    HE2  PHE  87           HE2      PHE  87  -5.220  -9.820   2.887
  681    HZ   PHE  87           HZ       PHE  87  -5.317  -9.624   0.416
  682    H    PHE  88           H        PHE  88  -5.144 -14.211   2.745
  683    HA   PHE  88           HA       PHE  88  -5.699 -13.854   5.496
  684   1HB   PHE  88          1HB       PHE  88  -7.502 -15.274   3.519
  685   2HB   PHE  88          2HB       PHE  88  -7.991 -14.387   4.962
  686    HD1  PHE  88           HD1      PHE  88  -7.687 -11.899   5.064
  687    HD2  PHE  88           HD2      PHE  88  -7.009 -14.145   1.465
  688    HE1  PHE  88           HE1      PHE  88  -7.799  -9.805   3.736
  689    HE2  PHE  88           HE2      PHE  88  -7.122 -12.052   0.139
  690    HZ   PHE  88           HZ       PHE  88  -7.517  -9.884   1.274
  691    H    GLU  89           H        GLU  89  -5.266 -16.821   3.644
  692    HA   GLU  89           HA       GLU  89  -6.123 -18.567   5.796
  693   1HB   GLU  89          1HB       GLU  89  -6.020 -19.169   3.321
  694   2HB   GLU  89          2HB       GLU  89  -4.270 -19.285   3.512
  695   1HG   GLU  89          1HG       GLU  89  -4.588 -20.965   5.306
  696   2HG   GLU  89          2HG       GLU  89  -6.334 -20.873   5.067
  697    H    HIS  90           H        HIS  90  -4.650 -17.083   7.283
  698    HA   HIS  90           HA       HIS  90  -1.803 -17.674   7.256
  699   1HB   HIS  90          1HB       HIS  90  -2.821 -15.593   8.249
  700   2HB   HIS  90          2HB       HIS  90  -3.474 -16.595   9.545
  701    HD1  HIS  90           HD1      HIS  90  -0.854 -18.478   9.627
  702    HD2  HIS  90           HD2      HIS  90  -0.936 -14.324   9.973
  703    HE1  HIS  90           HE1      HIS  90   1.268 -17.818  10.842
  704    H    GLU  91           H        GLU  91  -0.998 -19.626   7.846
  705    HA   GLU  91           HA       GLU  91  -1.948 -20.929  10.298
  706   1HB   GLU  91          1HB       GLU  91  -3.499 -21.704   8.429
  707   2HB   GLU  91          2HB       GLU  91  -2.091 -22.479   7.701
  708   1HG   GLU  91          1HG       GLU  91  -3.116 -24.175   9.017
  709   2HG   GLU  91          2HG       GLU  91  -1.742 -23.621   9.973
  710   1H    MET   0          1H        MET   0   7.871  -7.069  12.733
  711   2H    MET   0          2H        MET   0   8.816  -8.377  13.257
  712   3H    MET   0          3H        MET   0   7.166  -8.604  12.918
  713    HA   MET   0           HA       MET   0   6.527  -7.937  14.925
  714   1HB   MET   0          1HB       MET   0   8.388  -9.410  15.531
  715   2HB   MET   0          2HB       MET   0   9.521  -8.065  15.400
  716   1HG   MET   0          1HG       MET   0   8.573  -6.948  17.277
  717   2HG   MET   0          2HG       MET   0   7.147  -7.986  17.269
  718   1HE   MET   0          1HE       MET   0   8.160  -7.504  19.765
  719   2HE   MET   0          2HE       MET   0   7.217  -8.991  19.760
  720   3HE   MET   0          3HE       MET   0   8.771  -8.945  20.590
  721    H    SER   1           H        SER   1   8.612  -5.849  13.214
  722    HA   SER   1           HA       SER   1   8.905  -3.719  15.098
  723   1HB   SER   1          1HB       SER   1   9.647  -2.431  13.289
  724   2HB   SER   1          2HB       SER   1   9.950  -4.064  12.703
  725    HG   SER   1           HG       SER   1   8.763  -2.573  11.267
  726    H    GLU   2           H        GLU   2   7.721  -1.559  14.841
  727    HA   GLU   2           HA       GLU   2   4.972  -1.858  15.396
  728   1HB   GLU   2          1HB       GLU   2   6.545   0.513  14.364
  729   2HB   GLU   2          2HB       GLU   2   4.842   0.623  14.808
  730   1HG   GLU   2          1HG       GLU   2   6.291   1.280  16.695
  731   2HG   GLU   2          2HG       GLU   2   5.377  -0.180  17.078
  732    H    LEU   3           H        LEU   3   6.625  -1.370  12.314
  733    HA   LEU   3           HA       LEU   3   4.312  -0.789  10.752
  734   1HB   LEU   3          1HB       LEU   3   6.943  -0.800  10.201
  735   2HB   LEU   3          2HB       LEU   3   6.548  -2.377   9.527
  736    HG   LEU   3           HG       LEU   3   5.227   0.258   8.803
  737   1HD1  LEU   3          1HD1      LEU   3   7.589  -0.259   7.947
  738   2HD1  LEU   3          2HD1      LEU   3   6.853  -1.580   7.039
  739   3HD1  LEU   3          3HD1      LEU   3   6.369   0.086   6.721
  740   1HD2  LEU   3          1HD2      LEU   3   4.684  -2.608   8.006
  741   2HD2  LEU   3          2HD2      LEU   3   3.541  -1.402   8.596
  742   3HD2  LEU   3          3HD2      LEU   3   4.212  -1.259   6.972
  743    H    GLU   4           H        GLU   4   5.930  -3.937  11.397
  744    HA   GLU   4           HA       GLU   4   4.246  -5.568   9.857
  745   1HB   GLU   4          1HB       GLU   4   5.679  -6.028  12.476
  746   2HB   GLU   4          2HB       GLU   4   4.680  -7.297  11.766
  747   1HG   GLU   4          1HG       GLU   4   7.049  -7.516  11.074
  748   2HG   GLU   4          2HG       GLU   4   5.998  -7.199   9.694
  749    H    LYS   5           H        LYS   5   3.789  -4.453  13.201
  750    HA   LYS   5           HA       LYS   5   1.387  -5.697  13.887
  751   1HB   LYS   5          1HB       LYS   5   2.073  -2.797  14.417
  752   2HB   LYS   5          2HB       LYS   5   0.982  -3.816  15.357
  753   1HG   LYS   5          1HG       LYS   5   2.976  -5.380  15.710
  754   2HG   LYS   5          2HG       LYS   5   3.981  -4.077  15.074
  755   1HD   LYS   5          1HD       LYS   5   2.908  -2.566  16.826
  756   2HD   LYS   5          2HD       LYS   5   2.242  -4.031  17.549
  757   1HE   LYS   5          1HE       LYS   5   4.494  -4.950  17.834
  758   2HE   LYS   5          2HE       LYS   5   5.192  -3.537  17.041
  759   1HZ   LYS   5          1HZ       LYS   5   3.880  -2.273  18.873
  760   2HZ   LYS   5          2HZ       LYS   5   3.950  -3.756  19.693
  761   3HZ   LYS   5          3HZ       LYS   5   5.386  -2.972  19.236
  762    H    ALA   6           H        ALA   6   1.884  -2.743  11.984
  763    HA   ALA   6           HA       ALA   6  -0.963  -2.329  11.483
  764   1HB   ALA   6          1HB       ALA   6   1.613  -1.006  10.712
  765   2HB   ALA   6          2HB       ALA   6   0.201  -0.685   9.709
  766   3HB   ALA   6          3HB       ALA   6   0.170  -0.295  11.429
  767    H    MET   7           H        MET   7   1.696  -3.906   9.765
  768    HA   MET   7           HA       MET   7   0.406  -4.048   7.215
  769   1HB   MET   7          1HB       MET   7   2.837  -4.738   7.941
  770   2HB   MET   7          2HB       MET   7   2.108  -6.304   8.282
  771   1HG   MET   7          1HG       MET   7   2.803  -6.531   6.048
  772   2HG   MET   7          2HG       MET   7   1.103  -6.090   5.876
  773   1HE   MET   7          1HE       MET   7   1.982  -5.614   3.358
  774   2HE   MET   7          2HE       MET   7   0.587  -4.729   3.969
  775   3HE   MET   7          3HE       MET   7   1.809  -3.885   3.021
  776    H    VAL   8           H        VAL   8   0.380  -6.277   9.998
  777    HA   VAL   8           HA       VAL   8  -1.471  -8.155   8.859
  778    HB   VAL   8           HB       VAL   8  -1.086  -7.519  11.797
  779   1HG1  VAL   8          1HG1      VAL   8  -1.935 -10.012  10.290
  780   2HG1  VAL   8          2HG1      VAL   8  -1.655  -9.934  12.030
  781   3HG1  VAL   8          3HG1      VAL   8  -2.968  -9.006  11.306
  782   1HG2  VAL   8          1HG2      VAL   8   1.093  -7.881  10.676
  783   2HG2  VAL   8          2HG2      VAL   8   0.694  -9.229  11.740
  784   3HG2  VAL   8          3HG2      VAL   8   0.488  -9.391   9.996
  785    H    ALA   9           H        ALA   9  -1.872  -5.165  10.719
  786    HA   ALA   9           HA       ALA   9  -4.641  -5.377  11.299
  787   1HB   ALA   9          1HB       ALA   9  -3.098  -3.581  12.146
  788   2HB   ALA   9          2HB       ALA   9  -3.146  -2.850  10.542
  789   3HB   ALA   9          3HB       ALA   9  -4.619  -2.957  11.506
  790    H    LEU  10           H        LEU  10  -2.992  -4.005   8.440
  791    HA   LEU  10           HA       LEU  10  -5.182  -3.100   6.990
  792   1HB   LEU  10          1HB       LEU  10  -2.550  -4.302   6.244
  793   2HB   LEU  10          2HB       LEU  10  -3.749  -4.219   4.957
  794    HG   LEU  10           HG       LEU  10  -4.040  -1.762   5.505
  795   1HD1  LEU  10          1HD1      LEU  10  -3.035  -2.025   7.831
  796   2HD1  LEU  10          2HD1      LEU  10  -1.460  -2.130   7.045
  797   3HD1  LEU  10          3HD1      LEU  10  -2.424  -0.662   6.895
  798   1HD2  LEU  10          1HD2      LEU  10  -2.602  -2.620   3.646
  799   2HD2  LEU  10          2HD2      LEU  10  -2.023  -1.094   4.315
  800   3HD2  LEU  10          3HD2      LEU  10  -1.226  -2.606   4.750
  801    H    ILE  11           H        ILE  11  -3.904  -6.440   7.100
  802    HA   ILE  11           HA       ILE  11  -5.922  -7.592   5.427
  803    HB   ILE  11           HB       ILE  11  -4.305  -8.857   7.666
  804   1HG1  ILE  11          1HG1      ILE  11  -3.838  -8.950   4.673
  805   2HG1  ILE  11          2HG1      ILE  11  -3.050  -7.779   5.731
  806   1HG2  ILE  11          1HG2      ILE  11  -5.954 -10.047   5.419
  807   2HG2  ILE  11          2HG2      ILE  11  -4.792 -10.969   6.372
  808   3HG2  ILE  11          3HG2      ILE  11  -6.206 -10.259   7.152
  809   1HD1  ILE  11          1HD1      ILE  11  -2.899 -10.787   6.081
  810   2HD1  ILE  11          2HD1      ILE  11  -1.643  -9.800   5.334
  811   3HD1  ILE  11          3HD1      ILE  11  -2.042  -9.578   7.037
  812    H    ASP  12           H        ASP  12  -5.608  -7.206   8.935
  813    HA   ASP  12           HA       ASP  12  -7.860  -8.517   9.908
  814   1HB   ASP  12          1HB       ASP  12  -6.069  -7.213  11.177
  815   2HB   ASP  12          2HB       ASP  12  -7.053  -5.780  10.882
  816    H    VAL  13           H        VAL  13  -7.679  -5.113   8.762
  817    HA   VAL  13           HA       VAL  13 -10.578  -4.799   8.991
  818    HB   VAL  13           HB       VAL  13  -8.452  -3.021   7.746
  819   1HG1  VAL  13          1HG1      VAL  13 -11.410  -2.599   8.257
  820   2HG1  VAL  13          2HG1      VAL  13 -10.285  -1.267   7.992
  821   3HG1  VAL  13          3HG1      VAL  13 -10.552  -2.461   6.722
  822   1HG2  VAL  13          1HG2      VAL  13  -9.834  -3.100  10.440
  823   2HG2  VAL  13          2HG2      VAL  13  -8.103  -3.149  10.106
  824   3HG2  VAL  13          3HG2      VAL  13  -9.009  -1.658   9.849
  825    H    PHE  14           H        PHE  14  -8.386  -5.470   6.263
  826    HA   PHE  14           HA       PHE  14 -10.399  -4.988   4.294
  827   1HB   PHE  14          1HB       PHE  14  -8.004  -5.301   3.703
  828   2HB   PHE  14          2HB       PHE  14  -8.133  -7.005   4.145
  829    HD1  PHE  14           HD1      PHE  14  -9.561  -8.550   2.827
  830    HD2  PHE  14           HD2      PHE  14  -8.984  -4.456   1.656
  831    HE1  PHE  14           HE1      PHE  14 -10.463  -9.067   0.571
  832    HE2  PHE  14           HE2      PHE  14  -9.883  -4.974  -0.597
  833    HZ   PHE  14           HZ       PHE  14 -10.622  -7.278  -1.140
  834    H    HIS  15           H        HIS  15  -9.635  -7.737   6.336
  835    HA   HIS  15           HA       HIS  15 -11.483  -9.564   5.025
  836   1HB   HIS  15          1HB       HIS  15  -9.515 -10.382   6.269
  837   2HB   HIS  15          2HB       HIS  15 -10.176  -9.705   7.758
  838    HD1  HIS  15           HD1      HIS  15 -10.235 -12.710   5.691
  839    HD2  HIS  15           HD2      HIS  15 -12.795 -10.944   8.467
  840    HE1  HIS  15           HE1      HIS  15 -11.876 -14.505   6.394
  841    H    GLN  16           H        GLN  16 -11.617  -7.343   7.758
  842    HA   GLN  16           HA       GLN  16 -13.946  -8.263   9.034
  843   1HB   GLN  16          1HB       GLN  16 -12.394  -6.326   9.716
  844   2HB   GLN  16          2HB       GLN  16 -13.350  -5.325   8.624
  845   1HG   GLN  16          1HG       GLN  16 -14.563  -6.970  10.864
  846   2HG   GLN  16          2HG       GLN  16 -14.114  -5.274  11.036
  847   1HE2  GLN  16          2HE2      GLN  16 -15.038  -3.903   8.997
  848   2HE2  GLN  16          1HE2      GLN  16 -16.672  -4.202   8.650
  849    H    TYR  17           H        TYR  17 -13.699  -6.050   6.236
  850    HA   TYR  17           HA       TYR  17 -16.565  -5.729   6.017
  851   1HB   TYR  17          1HB       TYR  17 -14.240  -5.189   4.161
  852   2HB   TYR  17          2HB       TYR  17 -15.905  -4.968   3.624
  853    HD1  TYR  17           HD1      TYR  17 -13.661  -4.085   6.503
  854    HD2  TYR  17           HD2      TYR  17 -16.932  -2.890   3.985
  855    HE1  TYR  17           HE1      TYR  17 -13.725  -1.876   7.630
  856    HE2  TYR  17           HE2      TYR  17 -16.994  -0.684   5.113
  857    HH   TYR  17           HH       TYR  17 -14.659   0.610   6.748
  858    H    SER  18           H        SER  18 -14.179  -7.799   4.364
  859    HA   SER  18           HA       SER  18 -16.399  -9.258   3.015
  860   1HB   SER  18          1HB       SER  18 -13.405  -9.584   2.687
  861   2HB   SER  18          2HB       SER  18 -14.660 -10.269   1.657
  862    HG   SER  18           HG       SER  18 -13.494  -7.938   1.414
  863    H    GLY  19           H        GLY  19 -16.747  -9.922   5.544
  864   1HA   GLY  19          1HA       GLY  19 -15.285 -12.512   5.968
  865   2HA   GLY  19          2HA       GLY  19 -15.881 -11.503   7.290
  866    H    ARG  20           H        ARG  20 -18.184 -10.975   5.187
  867    HA   ARG  20           HA       ARG  20 -20.147 -12.796   6.346
  868   1HB   ARG  20          1HB       ARG  20 -20.454 -11.345   3.719
  869   2HB   ARG  20          2HB       ARG  20 -21.692 -11.743   4.911
  870   1HG   ARG  20          1HG       ARG  20 -20.588 -10.165   6.510
  871   2HG   ARG  20          2HG       ARG  20 -19.477  -9.698   5.222
  872   1HD   ARG  20          1HD       ARG  20 -22.498  -9.437   5.128
  873   2HD   ARG  20          2HD       ARG  20 -21.359  -8.111   5.366
  874    HE   ARG  20           HE       ARG  20 -21.925  -9.463   2.824
  875   1HH1  ARG  20          1HH2      ARG  20 -21.623  -6.537   2.956
  876   2HH1  ARG  20          2HH2      ARG  20 -20.020  -6.280   2.351
  877   1HH2  ARG  20          1HH1      ARG  20 -19.043  -9.579   2.786
  878   2HH2  ARG  20          2HH1      ARG  20 -18.559  -8.003   2.254
  879    H    GLU  21           H        GLU  21 -18.141 -12.951   3.414
  880    HA   GLU  21           HA       GLU  21 -18.972 -15.798   3.249
  881   1HB   GLU  21          1HB       GLU  21 -19.020 -14.065   0.768
  882   2HB   GLU  21          2HB       GLU  21 -19.610 -15.716   0.947
  883   1HG   GLU  21          1HG       GLU  21 -21.320 -14.871   2.575
  884   2HG   GLU  21          2HG       GLU  21 -20.783 -13.228   2.223
  885    H    GLY  22           H        GLY  22 -16.914 -13.243   1.812
  886   1HA   GLY  22          1HA       GLY  22 -14.728 -13.403   0.956
  887   2HA   GLY  22          2HA       GLY  22 -14.464 -14.517   2.288
  888    H    ASP  23           H        ASP  23 -16.961 -15.607   0.273
  889    HA   ASP  23           HA       ASP  23 -15.750 -18.026  -0.440
  890   1HB   ASP  23          1HB       ASP  23 -17.831 -16.405  -1.937
  891   2HB   ASP  23          2HB       ASP  23 -17.379 -18.050  -2.389
  892    H    LYS  24           H        LYS  24 -16.027 -15.147  -2.559
  893    HA   LYS  24           HA       LYS  24 -13.846 -16.212  -4.257
  894   1HB   LYS  24          1HB       LYS  24 -15.536 -13.696  -4.490
  895   2HB   LYS  24          2HB       LYS  24 -14.341 -14.223  -5.676
  896   1HG   LYS  24          1HG       LYS  24 -15.629 -16.412  -5.828
  897   2HG   LYS  24          2HG       LYS  24 -16.899 -15.632  -4.885
  898   1HD   LYS  24          1HD       LYS  24 -17.038 -13.837  -6.600
  899   2HD   LYS  24          2HD       LYS  24 -15.825 -14.687  -7.559
  900   1HE   LYS  24          1HE       LYS  24 -17.343 -16.690  -7.584
  901   2HE   LYS  24          2HE       LYS  24 -18.574 -15.707  -6.792
  902   1HZ   LYS  24          1HZ       LYS  24 -17.955 -14.109  -8.791
  903   2HZ   LYS  24          2HZ       LYS  24 -17.572 -15.588  -9.528
  904   3HZ   LYS  24          3HZ       LYS  24 -19.140 -15.318  -8.931
  905    H    HIS  25           H        HIS  25 -12.342 -14.186  -4.970
  906    HA   HIS  25           HA       HIS  25 -11.443 -12.732  -2.504
  907   1HB   HIS  25          1HB       HIS  25  -9.597 -13.960  -4.579
  908   2HB   HIS  25          2HB       HIS  25  -9.131 -13.185  -3.065
  909    HD1  HIS  25           HD1      HIS  25  -9.543 -14.511  -0.859
  910    HD2  HIS  25           HD2      HIS  25 -10.566 -16.620  -4.307
  911    HE1  HIS  25           HE1      HIS  25  -9.884 -16.918  -0.151
  912    H    LYS  26           H        LYS  26 -13.153 -11.659  -4.367
  913    HA   LYS  26           HA       LYS  26 -11.414  -9.700  -5.804
  914   1HB   LYS  26          1HB       LYS  26 -13.920 -11.065  -6.813
  915   2HB   LYS  26          2HB       LYS  26 -13.195  -9.656  -7.585
  916   1HG   LYS  26          1HG       LYS  26 -11.037 -10.966  -7.744
  917   2HG   LYS  26          2HG       LYS  26 -11.937 -12.383  -7.203
  918   1HD   LYS  26          1HD       LYS  26 -13.462 -12.169  -9.120
  919   2HD   LYS  26          2HD       LYS  26 -12.599 -10.728  -9.656
  920   1HE   LYS  26          1HE       LYS  26 -10.618 -11.970 -10.134
  921   2HE   LYS  26          2HE       LYS  26 -11.218 -13.390  -9.277
  922   1HZ   LYS  26          1HZ       LYS  26 -13.143 -12.888 -11.127
  923   2HZ   LYS  26          2HZ       LYS  26 -11.712 -12.542 -11.969
  924   3HZ   LYS  26          3HZ       LYS  26 -11.929 -14.069 -11.256
  925    H    LEU  27           H        LEU  27 -12.289  -7.548  -5.867
  926    HA   LEU  27           HA       LEU  27 -14.723  -7.090  -4.163
  927   1HB   LEU  27          1HB       LEU  27 -12.454  -6.439  -3.139
  928   2HB   LEU  27          2HB       LEU  27 -12.368  -5.205  -4.391
  929    HG   LEU  27           HG       LEU  27 -14.604  -4.345  -3.600
  930   1HD1  LEU  27          1HD1      LEU  27 -14.188  -6.562  -1.609
  931   2HD1  LEU  27          2HD1      LEU  27 -14.967  -5.080  -1.059
  932   3HD1  LEU  27          3HD1      LEU  27 -15.676  -6.007  -2.374
  933   1HD2  LEU  27          1HD2      LEU  27 -12.360  -3.406  -2.911
  934   2HD2  LEU  27          2HD2      LEU  27 -13.655  -3.112  -1.750
  935   3HD2  LEU  27          3HD2      LEU  27 -12.469  -4.381  -1.447
  936    H    LYS  28           H        LYS  28 -16.223  -5.631  -5.029
  937    HA   LYS  28           HA       LYS  28 -15.774  -4.913  -7.848
  938   1HB   LYS  28          1HB       LYS  28 -17.962  -5.874  -6.913
  939   2HB   LYS  28          2HB       LYS  28 -18.239  -4.281  -6.207
  940   1HG   LYS  28          1HG       LYS  28 -18.038  -3.259  -8.454
  941   2HG   LYS  28          2HG       LYS  28 -17.802  -4.862  -9.152
  942   1HD   LYS  28          1HD       LYS  28 -20.024  -5.541  -8.218
  943   2HD   LYS  28          2HD       LYS  28 -20.265  -3.876  -7.687
  944   1HE   LYS  28          1HE       LYS  28 -20.004  -3.112 -10.039
  945   2HE   LYS  28          2HE       LYS  28 -19.850  -4.794 -10.547
  946   1HZ   LYS  28          1HZ       LYS  28 -22.047  -5.224  -9.604
  947   2HZ   LYS  28          2HZ       LYS  28 -22.196  -3.583  -9.187
  948   3HZ   LYS  28          3HZ       LYS  28 -22.110  -4.038 -10.819
  949    H    LYS  29           H        LYS  29 -16.014  -2.678  -8.619
  950    HA   LYS  29           HA       LYS  29 -14.669  -0.732  -7.032
  951   1HB   LYS  29          1HB       LYS  29 -15.208   0.812  -8.820
  952   2HB   LYS  29          2HB       LYS  29 -14.860  -0.757  -9.546
  953   1HG   LYS  29          1HG       LYS  29 -17.411  -1.184  -9.386
  954   2HG   LYS  29          2HG       LYS  29 -17.549   0.555  -9.122
  955   1HD   LYS  29          1HD       LYS  29 -16.105   0.788 -11.264
  956   2HD   LYS  29          2HD       LYS  29 -16.521  -0.902 -11.555
  957   1HE   LYS  29          1HE       LYS  29 -18.915  -0.347 -11.457
  958   2HE   LYS  29          2HE       LYS  29 -18.517   1.342 -11.138
  959   1HZ   LYS  29          1HZ       LYS  29 -17.075   0.837 -13.341
  960   2HZ   LYS  29          2HZ       LYS  29 -18.438  -0.139 -13.617
  961   3HZ   LYS  29          3HZ       LYS  29 -18.623   1.529 -13.351
  962    H    SER  30           H        SER  30 -18.128  -1.205  -7.725
  963    HA   SER  30           HA       SER  30 -19.132   1.122  -6.496
  964   1HB   SER  30          1HB       SER  30 -20.476  -0.529  -7.819
  965   2HB   SER  30          2HB       SER  30 -20.425  -1.618  -6.436
  966    HG   SER  30           HG       SER  30 -21.797   0.779  -6.803
  967    H    GLU  31           H        GLU  31 -18.245  -1.987  -5.017
  968    HA   GLU  31           HA       GLU  31 -19.110  -1.000  -2.391
  969   1HB   GLU  31          1HB       GLU  31 -17.828  -3.577  -3.329
  970   2HB   GLU  31          2HB       GLU  31 -17.930  -3.207  -1.608
  971   1HG   GLU  31          1HG       GLU  31 -19.868  -4.555  -2.368
  972   2HG   GLU  31          2HG       GLU  31 -20.368  -2.967  -1.784
  973    H    LEU  32           H        LEU  32 -16.139  -1.410  -4.217
  974    HA   LEU  32           HA       LEU  32 -14.279  -0.878  -2.104
  975   1HB   LEU  32          1HB       LEU  32 -13.845  -1.630  -4.576
  976   2HB   LEU  32          2HB       LEU  32 -13.906   0.087  -4.952
  977    HG   LEU  32           HG       LEU  32 -12.077  -1.092  -2.837
  978   1HD1  LEU  32          1HD1      LEU  32 -11.575  -0.503  -5.767
  979   2HD1  LEU  32          2HD1      LEU  32 -10.290  -0.778  -4.591
  980   3HD1  LEU  32          3HD1      LEU  32 -11.441  -2.063  -4.955
  981   1HD2  LEU  32          1HD2      LEU  32 -12.437   1.631  -4.090
  982   2HD2  LEU  32          2HD2      LEU  32 -12.202   1.205  -2.398
  983   3HD2  LEU  32          3HD2      LEU  32 -10.843   1.146  -3.511
  984    H    LYS  33           H        LYS  33 -15.935   1.348  -4.391
  985    HA   LYS  33           HA       LYS  33 -14.803   3.723  -3.451
  986   1HB   LYS  33          1HB       LYS  33 -16.581   3.293  -5.332
  987   2HB   LYS  33          2HB       LYS  33 -17.761   3.574  -4.055
  988   1HG   LYS  33          1HG       LYS  33 -15.534   5.493  -4.811
  989   2HG   LYS  33          2HG       LYS  33 -17.215   5.650  -5.319
  990   1HD   LYS  33          1HD       LYS  33 -17.740   5.527  -2.752
  991   2HD   LYS  33          2HD       LYS  33 -16.039   5.949  -2.562
  992   1HE   LYS  33          1HE       LYS  33 -16.526   7.874  -4.216
  993   2HE   LYS  33          2HE       LYS  33 -18.227   7.552  -3.880
  994   1HZ   LYS  33          1HZ       LYS  33 -16.199   8.059  -1.776
  995   2HZ   LYS  33          2HZ       LYS  33 -17.200   9.266  -2.431
  996   3HZ   LYS  33          3HZ       LYS  33 -17.881   7.963  -1.579
  997    H    GLU  34           H        GLU  34 -17.837   2.214  -2.304
  998    HA   GLU  34           HA       GLU  34 -18.405   3.918  -0.173
  999   1HB   GLU  34          1HB       GLU  34 -19.762   1.893  -0.889
 1000   2HB   GLU  34          2HB       GLU  34 -18.632   0.898   0.026
 1001   1HG   GLU  34          1HG       GLU  34 -20.083   3.234   1.286
 1002   2HG   GLU  34          2HG       GLU  34 -20.778   1.614   1.244
 1003    H    LEU  35           H        LEU  35 -15.936   1.369  -0.271
 1004    HA   LEU  35           HA       LEU  35 -15.247   1.550   2.539
 1005   1HB   LEU  35          1HB       LEU  35 -14.169   0.240   0.128
 1006   2HB   LEU  35          2HB       LEU  35 -12.886   0.820   1.184
 1007    HG   LEU  35           HG       LEU  35 -15.209  -0.772   2.288
 1008   1HD1  LEU  35          1HD1      LEU  35 -12.687  -1.786   0.958
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.599  -2.754   2.117
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.355  -2.239   0.609
 1011   1HD2  LEU  35          1HD2      LEU  35 -13.528   0.531   3.737
 1012   2HD2  LEU  35          2HD2      LEU  35 -13.731  -1.178   4.119
 1013   3HD2  LEU  35          3HD2      LEU  35 -12.325  -0.640   3.202
 1014    H    ILE  36           H        ILE  36 -14.185   3.344  -0.348
 1015    HA   ILE  36           HA       ILE  36 -12.101   4.850   0.935
 1016    HB   ILE  36           HB       ILE  36 -13.920   5.742  -1.314
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.456   3.970  -1.322
 1018   2HG1  ILE  36          2HG1      ILE  36 -13.073   3.542  -1.875
 1019   1HG2  ILE  36          1HG2      ILE  36 -12.303   7.387  -0.205
 1020   2HG2  ILE  36          2HG2      ILE  36 -10.999   6.367  -0.813
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.096   7.163  -1.941
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.825   5.502  -3.538
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.106   5.446  -3.144
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.891   4.041  -3.865
 1025    H    ASN  37           H        ASN  37 -15.607   5.260   0.701
 1026    HA   ASN  37           HA       ASN  37 -15.717   7.935   1.708
 1027   1HB   ASN  37          1HB       ASN  37 -17.575   6.807   0.508
 1028   2HB   ASN  37          2HB       ASN  37 -17.822   5.768   1.912
 1029   1HD2  ASN  37          2HD2      ASN  37 -18.334   8.998   0.636
 1030   2HD2  ASN  37          1HD2      ASN  37 -19.206   9.592   1.966
 1031    H    ASN  38           H        ASN  38 -15.381   4.853   3.344
 1032    HA   ASN  38           HA       ASN  38 -15.716   6.247   5.992
 1033   1HB   ASN  38          1HB       ASN  38 -17.335   4.350   5.345
 1034   2HB   ASN  38          2HB       ASN  38 -15.957   3.269   5.543
 1035   1HD2  ASN  38          2HD2      ASN  38 -18.290   3.184   7.263
 1036   2HD2  ASN  38          1HD2      ASN  38 -17.794   3.622   8.826
 1037    H    GLU  39           H        GLU  39 -13.337   5.236   3.967
 1038    HA   GLU  39           HA       GLU  39 -11.561   4.398   6.249
 1039   1HB   GLU  39          1HB       GLU  39 -12.149   2.637   4.455
 1040   2HB   GLU  39          2HB       GLU  39 -11.131   3.585   3.373
 1041   1HG   GLU  39          1HG       GLU  39  -9.694   1.932   4.319
 1042   2HG   GLU  39          2HG       GLU  39  -9.319   3.428   5.176
 1043    H    LEU  40           H        LEU  40 -11.934   6.409   3.388
 1044    HA   LEU  40           HA       LEU  40  -9.254   7.651   3.965
 1045   1HB   LEU  40          1HB       LEU  40 -10.670   6.980   1.422
 1046   2HB   LEU  40          2HB       LEU  40  -9.783   8.498   1.435
 1047    HG   LEU  40           HG       LEU  40  -8.430   6.567   0.608
 1048   1HD1  LEU  40          1HD1      LEU  40  -7.554   8.630   2.087
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.111   7.325   3.189
 1050   3HD1  LEU  40          3HD1      LEU  40  -6.479   7.346   1.547
 1051   1HD2  LEU  40          1HD2      LEU  40  -9.588   4.980   2.315
 1052   2HD2  LEU  40          2HD2      LEU  40  -7.880   4.726   1.964
 1053   3HD2  LEU  40          3HD2      LEU  40  -8.361   5.550   3.445
 1054    H    SER  41           H        SER  41 -12.267   8.133   4.787
 1055    HA   SER  41           HA       SER  41 -12.857  10.777   3.766
 1056   1HB   SER  41          1HB       SER  41 -14.473  10.783   5.772
 1057   2HB   SER  41          2HB       SER  41 -14.721   9.545   4.547
 1058    HG   SER  41           HG       SER  41 -12.936   8.691   6.353
 1059    H    HIS  42           H        HIS  42 -10.943   9.566   6.437
 1060    HA   HIS  42           HA       HIS  42 -10.912  12.060   7.917
 1061   1HB   HIS  42          1HB       HIS  42  -9.023   9.690   7.985
 1062   2HB   HIS  42          2HB       HIS  42  -9.033  11.010   9.154
 1063    HD1  HIS  42           HD1      HIS  42 -10.717   7.840   8.307
 1064    HD2  HIS  42           HD2      HIS  42 -11.509  11.144  10.722
 1065    HE1  HIS  42           HE1      HIS  42 -12.586   7.152   9.871
 1066    H    PHE  43           H        PHE  43  -8.528  10.465   5.770
 1067    HA   PHE  43           HA       PHE  43  -6.651  12.633   5.871
 1068   1HB   PHE  43          1HB       PHE  43  -7.081  10.397   3.878
 1069   2HB   PHE  43          2HB       PHE  43  -5.764  11.562   3.735
 1070    HD1  PHE  43           HD1      PHE  43  -4.224  11.878   5.795
 1071    HD2  PHE  43           HD2      PHE  43  -6.843   8.511   5.280
 1072    HE1  PHE  43           HE1      PHE  43  -2.897  10.594   7.447
 1073    HE2  PHE  43           HE2      PHE  43  -5.514   7.227   6.935
 1074    HZ   PHE  43           HZ       PHE  43  -3.542   8.272   8.019
 1075    H    LEU  44           H        LEU  44  -9.617  12.217   4.158
 1076    HA   LEU  44           HA       LEU  44  -9.276  13.692   1.831
 1077   1HB   LEU  44          1HB       LEU  44 -11.413  12.667   2.382
 1078   2HB   LEU  44          2HB       LEU  44 -11.619  13.755   3.752
 1079    HG   LEU  44           HG       LEU  44 -11.792  15.678   2.268
 1080   1HD1  LEU  44          1HD1      LEU  44 -10.995  13.662   0.168
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.904  15.106  -0.280
 1082   3HD1  LEU  44          3HD1      LEU  44 -10.320  15.262   0.474
 1083   1HD2  LEU  44          1HD2      LEU  44 -13.829  14.329   2.679
 1084   2HD2  LEU  44          2HD2      LEU  44 -13.861  15.080   1.083
 1085   3HD2  LEU  44          3HD2      LEU  44 -13.471  13.368   1.244
 1086    H    GLU  45           H        GLU  45  -9.298  14.885   5.130
 1087    HA   GLU  45           HA       GLU  45  -9.636  17.668   4.389
 1088   1HB   GLU  45          1HB       GLU  45 -10.152  16.747   6.663
 1089   2HB   GLU  45          2HB       GLU  45  -8.420  16.528   6.919
 1090   1HG   GLU  45          1HG       GLU  45  -8.008  18.885   6.760
 1091   2HG   GLU  45          2HG       GLU  45  -9.644  19.194   6.177
 1092    H    GLU  46           H        GLU  46  -6.847  15.574   5.023
 1093    HA   GLU  46           HA       GLU  46  -4.982  17.830   4.599
 1094   1HB   GLU  46          1HB       GLU  46  -4.442  14.891   5.110
 1095   2HB   GLU  46          2HB       GLU  46  -3.235  16.178   5.112
 1096   1HG   GLU  46          1HG       GLU  46  -4.588  17.312   6.927
 1097   2HG   GLU  46          2HG       GLU  46  -5.565  15.847   7.016
 1098    H    ILE  47           H        ILE  47  -6.295  17.649   2.272
 1099    HA   ILE  47           HA       ILE  47  -4.329  16.311   0.441
 1100    HB   ILE  47           HB       ILE  47  -7.354  16.367   0.222
 1101   1HG1  ILE  47          1HG1      ILE  47  -5.289  14.137   0.114
 1102   2HG1  ILE  47          2HG1      ILE  47  -6.284  14.527   1.514
 1103   1HG2  ILE  47          1HG2      ILE  47  -5.244  15.811  -1.888
 1104   2HG2  ILE  47          2HG2      ILE  47  -6.909  15.256  -2.041
 1105   3HG2  ILE  47          3HG2      ILE  47  -6.563  16.977  -1.971
 1106   1HD1  ILE  47          1HD1      ILE  47  -8.276  14.218  -0.210
 1107   2HD1  ILE  47          2HD1      ILE  47  -7.079  13.265  -1.085
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.531  12.814   0.556
 1109    H    LYS  48           H        LYS  48  -4.257  17.404  -1.721
 1110    HA   LYS  48           HA       LYS  48  -5.219  20.227  -1.701
 1111   1HB   LYS  48          1HB       LYS  48  -2.949  20.293  -0.754
 1112   2HB   LYS  48          2HB       LYS  48  -2.336  19.392  -2.142
 1113   1HG   LYS  48          1HG       LYS  48  -2.843  21.182  -3.647
 1114   2HG   LYS  48          2HG       LYS  48  -3.796  22.026  -2.426
 1115   1HD   LYS  48          1HD       LYS  48  -1.863  22.587  -1.154
 1116   2HD   LYS  48          2HD       LYS  48  -0.855  21.447  -2.045
 1117   1HE   LYS  48          1HE       LYS  48  -0.960  22.787  -4.039
 1118   2HE   LYS  48          2HE       LYS  48  -2.197  23.831  -3.340
 1119   1HZ   LYS  48          1HZ       LYS  48   0.243  23.601  -1.799
 1120   2HZ   LYS  48          2HZ       LYS  48   0.417  24.374  -3.299
 1121   3HZ   LYS  48          3HZ       LYS  48  -0.692  24.973  -2.160
 1122    H    GLU  49           H        GLU  49  -3.473  17.707  -3.569
 1123    HA   GLU  49           HA       GLU  49  -4.074  18.977  -6.090
 1124   1HB   GLU  49          1HB       GLU  49  -3.457  16.037  -5.710
 1125   2HB   GLU  49          2HB       GLU  49  -3.119  17.043  -7.118
 1126   1HG   GLU  49          1HG       GLU  49  -1.848  17.354  -4.381
 1127   2HG   GLU  49          2HG       GLU  49  -1.067  16.674  -5.809
 1128    H    GLN  50           H        GLN  50  -6.465  19.137  -5.084
 1129    HA   GLN  50           HA       GLN  50  -8.269  17.075  -4.920
 1130   1HB   GLN  50          1HB       GLN  50  -8.620  19.792  -6.197
 1131   2HB   GLN  50          2HB       GLN  50  -9.967  18.690  -5.908
 1132   1HG   GLN  50          1HG       GLN  50  -8.049  19.562  -3.733
 1133   2HG   GLN  50          2HG       GLN  50  -9.569  20.390  -4.067
 1134   1HE2  GLN  50          2HE2      GLN  50 -11.583  18.900  -4.016
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.590  17.646  -2.872
 1136    H    GLU  51           H        GLU  51  -6.731  18.260  -7.847
 1137    HA   GLU  51           HA       GLU  51  -8.566  16.932  -9.665
 1138   1HB   GLU  51          1HB       GLU  51  -6.735  17.341 -11.367
 1139   2HB   GLU  51          2HB       GLU  51  -7.272  18.797 -10.530
 1140   1HG   GLU  51          1HG       GLU  51  -5.372  18.637  -8.985
 1141   2HG   GLU  51          2HG       GLU  51  -4.844  17.147  -9.768
 1142    H    VAL  52           H        VAL  52  -5.845  15.837  -7.798
 1143    HA   VAL  52           HA       VAL  52  -5.363  13.466  -9.453
 1144    HB   VAL  52           HB       VAL  52  -4.640  14.190  -6.594
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.105  11.676  -8.191
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.110  12.148  -6.813
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.826  11.808  -6.588
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.513  15.306  -8.628
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.451  14.554  -7.438
 1150   3HG2  VAL  52          3HG2      VAL  52  -2.807  13.723  -8.952
 1151    H    VAL  53           H        VAL  53  -7.126  14.149  -6.390
 1152    HA   VAL  53           HA       VAL  53  -8.152  11.501  -6.115
 1153    HB   VAL  53           HB       VAL  53  -9.434  14.101  -5.222
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.724  11.215  -4.349
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.322  12.577  -3.403
 1156   3HG1  VAL  53          3HG1      VAL  53 -10.977  12.265  -5.010
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.374  12.317  -3.888
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.135  13.982  -4.418
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.229  13.630  -3.081
 1160    H    ASP  54           H        ASP  54  -9.269  14.350  -7.871
 1161    HA   ASP  54           HA       ASP  54 -11.878  13.501  -8.545
 1162   1HB   ASP  54          1HB       ASP  54 -10.974  15.768  -9.020
 1163   2HB   ASP  54          2HB       ASP  54  -9.949  15.077 -10.278
 1164    H    LYS  55           H        LYS  55  -8.775  12.869 -10.207
 1165    HA   LYS  55           HA       LYS  55 -10.032  11.307 -12.292
 1166   1HB   LYS  55          1HB       LYS  55  -7.174  11.612 -11.351
 1167   2HB   LYS  55          2HB       LYS  55  -7.602  10.475 -12.631
 1168   1HG   LYS  55          1HG       LYS  55  -8.497  12.251 -14.005
 1169   2HG   LYS  55          2HG       LYS  55  -8.316  13.419 -12.696
 1170   1HD   LYS  55          1HD       LYS  55  -5.871  13.127 -12.760
 1171   2HD   LYS  55          2HD       LYS  55  -6.042  11.944 -14.058
 1172   1HE   LYS  55          1HE       LYS  55  -7.044  13.647 -15.510
 1173   2HE   LYS  55          2HE       LYS  55  -6.951  14.834 -14.210
 1174   1HZ   LYS  55          1HZ       LYS  55  -4.457  14.181 -14.224
 1175   2HZ   LYS  55          2HZ       LYS  55  -4.785  13.647 -15.803
 1176   3HZ   LYS  55          3HZ       LYS  55  -5.046  15.272 -15.381
 1177    H    VAL  56           H        VAL  56  -8.931  10.546  -9.048
 1178    HA   VAL  56           HA       VAL  56  -8.761   7.682  -9.406
 1179    HB   VAL  56           HB       VAL  56  -9.364   9.408  -6.986
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.997   6.419  -7.270
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.749   7.261  -5.740
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.336   7.279  -6.510
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.075   9.517  -8.086
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.065   9.000  -6.400
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.888   7.809  -7.688
 1186    H    MET  57           H        MET  57 -11.361   9.720  -7.997
 1187    HA   MET  57           HA       MET  57 -13.322   7.722  -7.817
 1188   1HB   MET  57          1HB       MET  57 -13.664  10.661  -8.494
 1189   2HB   MET  57          2HB       MET  57 -14.978   9.588  -8.010
 1190   1HG   MET  57          1HG       MET  57 -12.502  10.040  -6.327
 1191   2HG   MET  57          2HG       MET  57 -13.991  10.965  -6.126
 1192   1HE   MET  57          1HE       MET  57 -13.491  10.298  -3.850
 1193   2HE   MET  57          2HE       MET  57 -14.268   8.920  -3.057
 1194   3HE   MET  57          3HE       MET  57 -12.633   8.767  -3.694
 1195    H    GLU  58           H        GLU  58 -12.129   9.352 -10.676
 1196    HA   GLU  58           HA       GLU  58 -14.334   8.268 -12.334
 1197   1HB   GLU  58          1HB       GLU  58 -13.405  10.499 -12.927
 1198   2HB   GLU  58          2HB       GLU  58 -11.809   9.774 -13.131
 1199   1HG   GLU  58          1HG       GLU  58 -12.517   8.494 -15.011
 1200   2HG   GLU  58          2HG       GLU  58 -14.220   8.811 -14.679
 1201    H    THR  59           H        THR  59 -10.987   7.538 -11.530
 1202    HA   THR  59           HA       THR  59 -10.744   5.487 -13.580
 1203    HB   THR  59           HB       THR  59  -9.244   5.454 -10.955
 1204    HG1  THR  59           HG1      THR  59  -7.741   6.841 -12.243
 1205   1HG2  THR  59          1HG2      THR  59  -8.562   4.713 -13.815
 1206   2HG2  THR  59          2HG2      THR  59  -7.409   4.677 -12.483
 1207   3HG2  THR  59          3HG2      THR  59  -8.809   3.604 -12.466
 1208    H    LEU  60           H        LEU  60 -11.680   5.409 -10.093
 1209    HA   LEU  60           HA       LEU  60 -12.139   2.587  -9.996
 1210   1HB   LEU  60          1HB       LEU  60 -13.184   4.996  -8.519
 1211   2HB   LEU  60          2HB       LEU  60 -13.968   3.443  -8.265
 1212    HG   LEU  60           HG       LEU  60 -12.099   4.061  -6.632
 1213   1HD1  LEU  60          1HD1      LEU  60 -12.980   1.683  -7.189
 1214   2HD1  LEU  60          2HD1      LEU  60 -11.473   1.491  -8.083
 1215   3HD1  LEU  60          3HD1      LEU  60 -11.437   1.824  -6.355
 1216   1HD2  LEU  60          1HD2      LEU  60 -10.627   4.897  -8.596
 1217   2HD2  LEU  60          2HD2      LEU  60  -9.846   3.983  -7.308
 1218   3HD2  LEU  60          3HD2      LEU  60 -10.229   3.196  -8.837
 1219    H    ASP  61           H        ASP  61 -14.518   5.219 -10.527
 1220    HA   ASP  61           HA       ASP  61 -16.687   3.580 -11.222
 1221   1HB   ASP  61          1HB       ASP  61 -16.782   6.068 -10.940
 1222   2HB   ASP  61          2HB       ASP  61 -16.001   6.237 -12.513
 1223    H    GLU  62           H        GLU  62 -13.788   4.271 -13.019
 1224    HA   GLU  62           HA       GLU  62 -14.944   3.049 -15.491
 1225   1HB   GLU  62          1HB       GLU  62 -12.403   4.532 -14.928
 1226   2HB   GLU  62          2HB       GLU  62 -12.749   3.773 -16.474
 1227   1HG   GLU  62          1HG       GLU  62 -14.567   5.826 -15.188
 1228   2HG   GLU  62          2HG       GLU  62 -13.331   6.242 -16.376
 1229    H    ASP  63           H        ASP  63 -14.488   1.465 -13.302
 1230    HA   ASP  63           HA       ASP  63 -12.163  -0.001 -12.932
 1231   1HB   ASP  63          1HB       ASP  63 -14.237  -0.527 -11.782
 1232   2HB   ASP  63          2HB       ASP  63 -14.962  -1.085 -13.290
 1233    H    GLY  64           H        GLY  64 -14.465  -0.249 -15.615
 1234   1HA   GLY  64          1HA       GLY  64 -14.337  -1.313 -17.681
 1235   2HA   GLY  64          2HA       GLY  64 -12.621  -0.913 -17.597
 1236    H    ASP  65           H        ASP  65 -12.924  -2.817 -14.960
 1237    HA   ASP  65           HA       ASP  65 -12.275  -5.279 -16.521
 1238   1HB   ASP  65          1HB       ASP  65 -10.573  -4.251 -14.944
 1239   2HB   ASP  65          2HB       ASP  65 -11.629  -4.745 -13.620
 1240    H    GLY  66           H        GLY  66 -14.886  -4.094 -14.552
 1241   1HA   GLY  66          1HA       GLY  66 -16.813  -5.265 -13.937
 1242   2HA   GLY  66          2HA       GLY  66 -16.047  -6.743 -14.517
 1243    H    GLU  67           H        GLU  67 -13.636  -6.273 -12.804
 1244    HA   GLU  67           HA       GLU  67 -14.729  -6.386 -10.058
 1245   1HB   GLU  67          1HB       GLU  67 -13.314  -8.735 -11.356
 1246   2HB   GLU  67          2HB       GLU  67 -13.632  -8.601  -9.627
 1247   1HG   GLU  67          1HG       GLU  67 -16.093  -8.280 -10.247
 1248   2HG   GLU  67          2HG       GLU  67 -15.646  -8.798 -11.873
 1249    H    CYS  68           H        CYS  68 -13.263  -5.564  -8.601
 1250    HA   CYS  68           HA       CYS  68 -10.492  -5.024  -9.599
 1251   1HB   CYS  68          1HB       CYS  68 -12.087  -3.752  -7.350
 1252   2HB   CYS  68          2HB       CYS  68 -10.429  -3.325  -7.775
 1253    HG   CYS  68           HG       CYS  68 -12.614  -1.975  -9.028
 1254    H    ASP  69           H        ASP  69  -8.855  -6.184  -8.692
 1255    HA   ASP  69           HA       ASP  69  -9.448  -8.057  -6.515
 1256   1HB   ASP  69          1HB       ASP  69  -6.965  -7.472  -8.142
 1257   2HB   ASP  69          2HB       ASP  69  -6.989  -8.649  -6.828
 1258    H    PHE  70           H        PHE  70  -7.302  -8.179  -4.928
 1259    HA   PHE  70           HA       PHE  70  -7.545  -5.793  -3.272
 1260   1HB   PHE  70          1HB       PHE  70  -7.230  -8.107  -2.333
 1261   2HB   PHE  70          2HB       PHE  70  -5.613  -8.134  -3.030
 1262    HD1  PHE  70           HD1      PHE  70  -3.949  -6.308  -2.307
 1263    HD2  PHE  70           HD2      PHE  70  -7.619  -7.113  -0.225
 1264    HE1  PHE  70           HE1      PHE  70  -3.065  -5.153  -0.300
 1265    HE2  PHE  70           HE2      PHE  70  -6.733  -5.959   1.782
 1266    HZ   PHE  70           HZ       PHE  70  -4.457  -4.978   1.744
 1267    H    GLN  71           H        GLN  71  -5.194  -7.047  -5.574
 1268    HA   GLN  71           HA       GLN  71  -3.031  -5.291  -4.941
 1269   1HB   GLN  71          1HB       GLN  71  -3.890  -6.392  -7.637
 1270   2HB   GLN  71          2HB       GLN  71  -2.322  -5.661  -7.289
 1271   1HG   GLN  71          1HG       GLN  71  -1.743  -7.408  -5.758
 1272   2HG   GLN  71          2HG       GLN  71  -3.391  -8.038  -5.752
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.335  -8.151  -7.411
 1274   2HE2  GLN  71          1HE2      GLN  71  -0.815  -9.200  -8.656
 1275    H    GLU  72           H        GLU  72  -5.954  -4.833  -6.897
 1276    HA   GLU  72           HA       GLU  72  -5.159  -2.210  -7.859
 1277   1HB   GLU  72          1HB       GLU  72  -7.855  -3.594  -7.714
 1278   2HB   GLU  72          2HB       GLU  72  -7.606  -2.016  -8.462
 1279   1HG   GLU  72          1HG       GLU  72  -6.021  -2.978 -10.052
 1280   2HG   GLU  72          2HG       GLU  72  -6.154  -4.553  -9.269
 1281    H    PHE  73           H        PHE  73  -6.666  -3.401  -4.966
 1282    HA   PHE  73           HA       PHE  73  -7.656  -0.755  -4.076
 1283   1HB   PHE  73          1HB       PHE  73  -8.786  -2.789  -3.255
 1284   2HB   PHE  73          2HB       PHE  73  -7.260  -3.394  -2.615
 1285    HD1  PHE  73           HD1      PHE  73  -9.631  -0.507  -2.366
 1286    HD2  PHE  73           HD2      PHE  73  -6.583  -2.830  -0.426
 1287    HE1  PHE  73           HE1      PHE  73 -10.044   0.719  -0.252
 1288    HE2  PHE  73           HE2      PHE  73  -6.997  -1.603   1.689
 1289    HZ   PHE  73           HZ       PHE  73  -8.728   0.171   1.777
 1290    H    MET  74           H        MET  74  -4.744  -2.710  -3.489
 1291    HA   MET  74           HA       MET  74  -3.758  -0.794  -1.552
 1292   1HB   MET  74          1HB       MET  74  -2.932  -3.257  -2.081
 1293   2HB   MET  74          2HB       MET  74  -1.898  -2.447  -3.256
 1294   1HG   MET  74          1HG       MET  74  -0.591  -2.551  -1.276
 1295   2HG   MET  74          2HG       MET  74  -1.200  -0.898  -1.320
 1296   1HE   MET  74          1HE       MET  74  -2.590   0.180   0.211
 1297   2HE   MET  74          2HE       MET  74  -2.930  -0.394   1.840
 1298   3HE   MET  74          3HE       MET  74  -1.260  -0.219   1.290
 1299    H    ALA  75           H        ALA  75  -3.720  -0.894  -5.109
 1300    HA   ALA  75           HA       ALA  75  -1.740   1.259  -5.319
 1301   1HB   ALA  75          1HB       ALA  75  -3.741   0.109  -7.284
 1302   2HB   ALA  75          2HB       ALA  75  -2.490   1.286  -7.683
 1303   3HB   ALA  75          3HB       ALA  75  -2.040  -0.335  -7.155
 1304    H    PHE  76           H        PHE  76  -5.309   1.152  -5.873
 1305    HA   PHE  76           HA       PHE  76  -5.541   3.954  -6.249
 1306   1HB   PHE  76          1HB       PHE  76  -7.510   1.929  -5.155
 1307   2HB   PHE  76          2HB       PHE  76  -7.938   3.622  -5.377
 1308    HD1  PHE  76           HD1      PHE  76  -7.037   4.560  -7.830
 1309    HD2  PHE  76           HD2      PHE  76  -8.187   0.523  -6.894
 1310    HE1  PHE  76           HE1      PHE  76  -7.471   4.123 -10.221
 1311    HE2  PHE  76           HE2      PHE  76  -8.619   0.094  -9.293
 1312    HZ   PHE  76           HZ       PHE  76  -8.263   1.894 -10.958
 1313    H    VAL  77           H        VAL  77  -5.330   2.061  -3.302
 1314    HA   VAL  77           HA       VAL  77  -6.067   4.209  -1.515
 1315    HB   VAL  77           HB       VAL  77  -4.470   1.663  -1.119
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.235   3.823   0.855
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.902   2.167   1.362
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.642   3.119   0.577
 1319   1HG2  VAL  77          1HG2      VAL  77  -7.024   1.701  -1.591
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.460   0.785  -0.193
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.172   2.384   0.028
 1322    H    SER  78           H        SER  78  -3.023   3.154  -2.978
 1323    HA   SER  78           HA       SER  78  -1.334   4.875  -1.387
 1324   1HB   SER  78          1HB       SER  78   0.412   4.143  -2.753
 1325   2HB   SER  78          2HB       SER  78  -0.739   2.822  -2.936
 1326    HG   SER  78           HG       SER  78  -1.064   3.395  -4.941
 1327    H    MET  79           H        MET  79  -2.542   5.198  -4.768
 1328    HA   MET  79           HA       MET  79  -1.482   7.717  -5.327
 1329   1HB   MET  79          1HB       MET  79  -4.187   6.604  -6.119
 1330   2HB   MET  79          2HB       MET  79  -3.420   8.005  -6.867
 1331   1HG   MET  79          1HG       MET  79  -1.429   6.514  -7.369
 1332   2HG   MET  79          2HG       MET  79  -2.420   5.149  -6.855
 1333   1HE   MET  79          1HE       MET  79  -2.261   3.896  -8.928
 1334   2HE   MET  79          2HE       MET  79  -3.967   3.865  -8.460
 1335   3HE   MET  79          3HE       MET  79  -3.517   4.062 -10.152
 1336    H    VAL  80           H        VAL  80  -4.651   7.031  -3.842
 1337    HA   VAL  80           HA       VAL  80  -5.387   9.746  -3.433
 1338    HB   VAL  80           HB       VAL  80  -6.098   7.280  -1.813
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.174  10.107  -1.776
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.104   8.734  -1.176
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.570   9.159  -0.416
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.719   7.364  -4.273
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.089   7.220  -3.170
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.704   8.778  -3.901
 1345    H    THR  81           H        THR  81  -3.566   7.505  -1.335
 1346    HA   THR  81           HA       THR  81  -3.272   9.402   0.827
 1347    HB   THR  81           HB       THR  81  -1.417   7.098   0.166
 1348    HG1  THR  81           HG1      THR  81  -3.482   6.771   1.971
 1349   1HG2  THR  81          1HG2      THR  81  -0.747   8.726   1.953
 1350   2HG2  THR  81          2HG2      THR  81  -2.231   8.321   2.816
 1351   3HG2  THR  81          3HG2      THR  81  -0.998   7.087   2.554
 1352    H    THR  82           H        THR  82  -1.134   8.371  -1.833
 1353    HA   THR  82           HA       THR  82   0.928  10.302  -1.189
 1354    HB   THR  82           HB       THR  82   1.880   9.663  -3.382
 1355    HG1  THR  82           HG1      THR  82   0.579   7.867  -4.383
 1356   1HG2  THR  82          1HG2      THR  82   2.069   8.214  -1.286
 1357   2HG2  THR  82          2HG2      THR  82   0.815   7.199  -1.997
 1358   3HG2  THR  82          3HG2      THR  82   2.361   7.398  -2.822
 1359    H    ALA  83           H        ALA  83  -2.094  10.506  -2.827
 1360    HA   ALA  83           HA       ALA  83  -1.642  12.469  -4.788
 1361   1HB   ALA  83          1HB       ALA  83  -3.982  12.219  -2.872
 1362   2HB   ALA  83          2HB       ALA  83  -3.975  13.244  -4.305
 1363   3HB   ALA  83          3HB       ALA  83  -3.858  11.493  -4.474
 1364    H    CYS  84           H        CYS  84  -2.024  12.851  -1.278
 1365    HA   CYS  84           HA       CYS  84  -1.796  15.750  -1.371
 1366   1HB   CYS  84          1HB       CYS  84  -2.862  14.464   0.521
 1367   2HB   CYS  84          2HB       CYS  84  -1.252  13.904   0.975
 1368    HG   CYS  84           HG       CYS  84  -2.334  16.764   1.371
 1369    H    HIS  85           H        HIS  85   0.115  15.984  -2.703
 1370    HA   HIS  85           HA       HIS  85   2.612  14.847  -2.436
 1371   1HB   HIS  85          1HB       HIS  85   3.556  16.867  -3.369
 1372   2HB   HIS  85          2HB       HIS  85   1.962  16.633  -4.085
 1373    HD1  HIS  85           HD1      HIS  85   3.689  19.394  -3.341
 1374    HD2  HIS  85           HD2      HIS  85   0.157  17.977  -1.639
 1375    HE1  HIS  85           HE1      HIS  85   2.543  21.397  -2.297
 1376    H    GLU  86           H        GLU  86   4.272  14.895  -0.983
 1377    HA   GLU  86           HA       GLU  86   5.386  15.282   1.039
 1378   1HB   GLU  86          1HB       GLU  86   5.478  17.585  -0.091
 1379   2HB   GLU  86          2HB       GLU  86   4.141  18.036   0.967
 1380   1HG   GLU  86          1HG       GLU  86   5.569  17.248   2.918
 1381   2HG   GLU  86          2HG       GLU  86   6.914  17.138   1.782
 1382    H    PHE  87           H        PHE  87   3.317  13.800   1.637
 1383    HA   PHE  87           HA       PHE  87   1.314  15.041   3.308
 1384   1HB   PHE  87          1HB       PHE  87   1.093  12.580   4.170
 1385   2HB   PHE  87          2HB       PHE  87   0.663  12.936   2.499
 1386    HD1  PHE  87           HD1      PHE  87   2.305  12.459   0.657
 1387    HD2  PHE  87           HD2      PHE  87   2.941  11.159   4.702
 1388    HE1  PHE  87           HE1      PHE  87   4.004  10.834  -0.133
 1389    HE2  PHE  87           HE2      PHE  87   4.636   9.531   3.911
 1390    HZ   PHE  87           HZ       PHE  87   5.169   9.370   1.494
 1391    H    PHE  88           H        PHE  88   4.573  13.925   3.817
 1392    HA   PHE  88           HA       PHE  88   4.630  13.524   6.611
 1393   1HB   PHE  88          1HB       PHE  88   6.754  14.978   5.011
 1394   2HB   PHE  88          2HB       PHE  88   6.982  14.071   6.506
 1395    HD1  PHE  88           HD1      PHE  88   6.672  11.582   6.519
 1396    HD2  PHE  88           HD2      PHE  88   6.636  13.877   2.887
 1397    HE1  PHE  88           HE1      PHE  88   7.024   9.507   5.203
 1398    HE2  PHE  88           HE2      PHE  88   6.988  11.803   1.573
 1399    HZ   PHE  88           HZ       PHE  88   7.182   9.619   2.732
 1400    H    GLU  89           H        GLU  89   4.526  16.521   4.758
 1401    HA   GLU  89           HA       GLU  89   4.982  18.238   7.052
 1402   1HB   GLU  89          1HB       GLU  89   5.317  18.874   4.606
 1403   2HB   GLU  89          2HB       GLU  89   3.561  18.986   4.485
 1404   1HG   GLU  89          1HG       GLU  89   3.551  20.642   6.330
 1405   2HG   GLU  89          2HG       GLU  89   5.312  20.554   6.402
 1406    H    HIS  90           H        HIS  90   3.273  16.733   8.234
 1407    HA   HIS  90           HA       HIS  90   0.475  17.322   7.710
 1408   1HB   HIS  90          1HB       HIS  90   1.307  15.229   8.840
 1409   2HB   HIS  90          2HB       HIS  90   1.717  16.213  10.245
 1410    HD1  HIS  90           HD1      HIS  90  -0.882  18.093   9.887
 1411    HD2  HIS  90           HD2      HIS  90  -0.849  13.935  10.185
 1412    HE1  HIS  90           HE1      HIS  90  -3.183  17.415  10.698
 1413    H    GLU  91           H        GLU  91  -0.428  19.266   8.175
 1414    HA   GLU  91           HA       GLU  91   0.068  20.536  10.774
 1415   1HB   GLU  91          1HB       GLU  91   1.924  21.337   9.219
 1416   2HB   GLU  91          2HB       GLU  91   0.665  22.121   8.265
 1417   1HG   GLU  91          1HG       GLU  91   1.435  23.800   9.764
 1418   2HG   GLU  91          2HG       GLU  91  -0.085  23.231  10.454
  Start of MODEL    2
    1   1H    MET   0          1H        MET   0 -11.723   6.969  12.628
    2   2H    MET   0          2H        MET   0 -11.603   7.580  14.209
    3   3H    MET   0          3H        MET   0 -11.080   8.519  12.897
    4    HA   MET   0           HA       MET   0  -9.199   7.237  12.532
    5   1HB   MET   0          1HB       MET   0  -9.733   7.285  15.520
    6   2HB   MET   0          2HB       MET   0  -8.151   7.028  14.785
    7   1HG   MET   0          1HG       MET   0  -8.418   9.240  13.612
    8   2HG   MET   0          2HG       MET   0  -9.884   9.502  14.557
    9   1HE   MET   0          1HE       MET   0  -8.609  11.665  14.918
   10   2HE   MET   0          2HE       MET   0  -7.373  11.928  16.145
   11   3HE   MET   0          3HE       MET   0  -6.915  11.300  14.565
   12    H    SER   1           H        SER   1 -10.585   5.297  11.625
   13    HA   SER   1           HA       SER   1 -11.089   3.033  13.294
   14   1HB   SER   1          1HB       SER   1 -11.395   1.803  11.284
   15   2HB   SER   1          2HB       SER   1 -11.874   3.447  10.871
   16    HG   SER   1           HG       SER   1  -9.843   3.757   9.953
   17    H    GLU   2           H        GLU   2  -9.802   0.886  12.903
   18    HA   GLU   2           HA       GLU   2  -7.168   1.258  13.938
   19   1HB   GLU   2          1HB       GLU   2  -8.480  -1.132  12.618
   20   2HB   GLU   2          2HB       GLU   2  -6.890  -1.192  13.379
   21   1HG   GLU   2          1HG       GLU   2  -9.340  -0.191  14.840
   22   2HG   GLU   2          2HG       GLU   2  -8.864  -1.890  14.852
   23    H    LEU   3           H        LEU   3  -8.368   0.766  10.646
   24    HA   LEU   3           HA       LEU   3  -5.809   0.352   9.429
   25   1HB   LEU   3          1HB       LEU   3  -8.325   0.127   8.514
   26   2HB   LEU   3          2HB       LEU   3  -7.986   1.737   7.889
   27    HG   LEU   3           HG       LEU   3  -6.319  -0.751   7.383
   28   1HD1  LEU   3          1HD1      LEU   3  -8.578  -0.558   6.229
   29   2HD1  LEU   3          2HD1      LEU   3  -7.953   0.884   5.428
   30   3HD1  LEU   3          3HD1      LEU   3  -7.189  -0.681   5.150
   31   1HD2  LEU   3          1HD2      LEU   3  -6.003   2.155   6.604
   32   2HD2  LEU   3          2HD2      LEU   3  -4.811   1.081   7.338
   33   3HD2  LEU   3          3HD2      LEU   3  -5.270   0.865   5.651
   34    H    GLU   4           H        GLU   4  -7.758   3.339   9.876
   35    HA   GLU   4           HA       GLU   4  -6.021   5.129   8.563
   36   1HB   GLU   4          1HB       GLU   4  -7.791   5.467  10.995
   37   2HB   GLU   4          2HB       GLU   4  -6.890   6.812  10.295
   38   1HG   GLU   4          1HG       GLU   4  -8.024   6.580   8.184
   39   2HG   GLU   4          2HG       GLU   4  -8.769   5.063   8.689
   40    H    LYS   5           H        LYS   5  -5.983   4.021  11.940
   41    HA   LYS   5           HA       LYS   5  -3.814   5.443  12.966
   42   1HB   LYS   5          1HB       LYS   5  -5.253   3.730  14.156
   43   2HB   LYS   5          2HB       LYS   5  -4.234   2.486  13.430
   44   1HG   LYS   5          1HG       LYS   5  -2.243   3.837  14.415
   45   2HG   LYS   5          2HG       LYS   5  -3.462   4.626  15.415
   46   1HD   LYS   5          1HD       LYS   5  -2.907   1.649  15.280
   47   2HD   LYS   5          2HD       LYS   5  -2.522   2.724  16.625
   48   1HE   LYS   5          1HE       LYS   5  -5.019   3.275  16.712
   49   2HE   LYS   5          2HE       LYS   5  -5.256   1.904  15.629
   50   1HZ   LYS   5          1HZ       LYS   5  -3.859   0.641  17.349
   51   2HZ   LYS   5          2HZ       LYS   5  -4.240   1.920  18.396
   52   3HZ   LYS   5          3HZ       LYS   5  -5.483   0.979  17.720
   53    H    ALA   6           H        ALA   6  -3.821   2.533  10.954
   54    HA   ALA   6           HA       ALA   6  -0.925   2.208  10.943
   55   1HB   ALA   6          1HB       ALA   6  -3.216   0.954   9.424
   56   2HB   ALA   6          2HB       ALA   6  -1.541   0.611   8.988
   57   3HB   ALA   6          3HB       ALA   6  -2.137   0.201  10.597
   58    H    MET   7           H        MET   7  -3.204   3.988   8.944
   59    HA   MET   7           HA       MET   7  -1.394   4.283   6.702
   60   1HB   MET   7          1HB       MET   7  -3.914   5.597   7.645
   61   2HB   MET   7          2HB       MET   7  -2.914   6.537   6.541
   62   1HG   MET   7          1HG       MET   7  -3.480   3.676   5.823
   63   2HG   MET   7          2HG       MET   7  -4.774   4.855   5.621
   64   1HE   MET   7          1HE       MET   7  -1.636   3.323   4.408
   65   2HE   MET   7          2HE       MET   7  -2.980   3.082   3.294
   66   3HE   MET   7          3HE       MET   7  -1.534   3.955   2.766
   67    H    VAL   8           H        VAL   8  -2.174   6.396   9.493
   68    HA   VAL   8           HA       VAL   8  -0.134   8.323   8.890
   69    HB   VAL   8           HB       VAL   8  -1.078   7.780  11.708
   70   1HG1  VAL   8          1HG1      VAL   8   0.567   9.626  11.091
   71   2HG1  VAL   8          2HG1      VAL   8  -0.749  10.384  10.195
   72   3HG1  VAL   8          3HG1      VAL   8  -0.883  10.160  11.939
   73   1HG2  VAL   8          1HG2      VAL   8  -2.686   8.863   9.386
   74   2HG2  VAL   8          2HG2      VAL   8  -3.135   7.600  10.531
   75   3HG2  VAL   8          3HG2      VAL   8  -3.068   9.281  11.056
   76    H    ALA   9           H        ALA   9  -0.181   5.373  10.863
   77    HA   ALA   9           HA       ALA   9   2.361   5.657  12.101
   78   1HB   ALA   9          1HB       ALA   9   0.580   3.855  12.507
   79   2HB   ALA   9          2HB       ALA   9   1.252   3.030  11.102
   80   3HB   ALA   9          3HB       ALA   9   2.259   3.321  12.521
   81    H    LEU  10           H        LEU  10   1.462   4.115   9.005
   82    HA   LEU  10           HA       LEU  10   3.900   3.157   8.123
   83   1HB   LEU  10          1HB       LEU  10   1.555   4.395   6.755
   84   2HB   LEU  10          2HB       LEU  10   3.011   4.204   5.783
   85    HG   LEU  10           HG       LEU  10   2.005   1.885   7.437
   86   1HD1  LEU  10          1HD1      LEU  10   0.951   2.799   4.752
   87   2HD1  LEU  10          2HD1      LEU  10   0.790   1.140   5.329
   88   3HD1  LEU  10          3HD1      LEU  10   0.030   2.460   6.218
   89   1HD2  LEU  10          1HD2      LEU  10   3.532   2.144   4.822
   90   2HD2  LEU  10          2HD2      LEU  10   4.199   1.657   6.380
   91   3HD2  LEU  10          3HD2      LEU  10   3.049   0.612   5.550
   92    H    ILE  11           H        ILE  11   2.795   6.557   8.066
   93    HA   ILE  11           HA       ILE  11   5.137   7.584   6.749
   94    HB   ILE  11           HB       ILE  11   3.033   8.837   8.534
   95   1HG1  ILE  11          1HG1      ILE  11   2.664  10.165   6.395
   96   2HG1  ILE  11          2HG1      ILE  11   3.805   9.079   5.609
   97   1HG2  ILE  11          1HG2      ILE  11   5.557  10.105   7.451
   98   2HG2  ILE  11          2HG2      ILE  11   4.131  11.054   7.868
   99   3HG2  ILE  11          3HG2      ILE  11   4.961  10.120   9.111
  100   1HD1  ILE  11          1HD1      ILE  11   1.354   8.101   7.089
  101   2HD1  ILE  11          2HD1      ILE  11   1.360   8.444   5.361
  102   3HD1  ILE  11          3HD1      ILE  11   2.397   7.175   6.010
  103    H    ASP  12           H        ASP  12   4.271   6.973  10.117
  104    HA   ASP  12           HA       ASP  12   6.383   8.156  11.524
  105   1HB   ASP  12          1HB       ASP  12   4.380   6.794  12.396
  106   2HB   ASP  12          2HB       ASP  12   5.405   5.377  12.172
  107    H    VAL  13           H        VAL  13   6.273   4.815  10.239
  108    HA   VAL  13           HA       VAL  13   9.094   4.370  10.793
  109    HB   VAL  13           HB       VAL  13   7.123   2.781   9.107
  110   1HG1  VAL  13          1HG1      VAL  13   9.926   2.206  10.100
  111   2HG1  VAL  13          2HG1      VAL  13   8.814   0.919   9.632
  112   3HG1  VAL  13          3HG1      VAL  13   9.319   2.122   8.446
  113   1HG2  VAL  13          1HG2      VAL  13   8.042   2.494  11.988
  114   2HG2  VAL  13          2HG2      VAL  13   6.422   2.930  11.442
  115   3HG2  VAL  13          3HG2      VAL  13   7.052   1.312  11.131
  116    H    PHE  14           H        PHE  14   7.328   5.205   7.793
  117    HA   PHE  14           HA       PHE  14   9.609   4.791   6.135
  118   1HB   PHE  14          1HB       PHE  14   7.325   5.205   5.220
  119   2HB   PHE  14          2HB       PHE  14   7.447   6.888   5.741
  120    HD1  PHE  14           HD1      PHE  14   8.694   4.349   3.379
  121    HD2  PHE  14           HD2      PHE  14   8.982   8.447   4.641
  122    HE1  PHE  14           HE1      PHE  14   9.941   4.901   1.307
  123    HE2  PHE  14           HE2      PHE  14  10.227   8.999   2.564
  124    HZ   PHE  14           HZ       PHE  14  10.706   7.224   0.901
  125    H    HIS  15           H        HIS  15   8.612   7.455   8.190
  126    HA   HIS  15           HA       HIS  15  10.719   9.254   7.260
  127   1HB   HIS  15          1HB       HIS  15   8.522  10.050   8.178
  128   2HB   HIS  15          2HB       HIS  15   9.015   9.447   9.760
  129    HD1  HIS  15           HD1      HIS  15   9.565  11.511  11.064
  130    HD2  HIS  15           HD2      HIS  15  11.229  11.606   7.243
  131    HE1  HIS  15           HE1      HIS  15  11.016  13.584  10.967
  132    H    GLN  16           H        GLN  16  10.266   6.967   9.905
  133    HA   GLN  16           HA       GLN  16  12.338   7.784  11.622
  134   1HB   GLN  16          1HB       GLN  16  10.716   5.957  12.130
  135   2HB   GLN  16          2HB       GLN  16  11.559   4.924  10.975
  136   1HG   GLN  16          1HG       GLN  16  13.561   4.931  12.286
  137   2HG   GLN  16          2HG       GLN  16  12.959   6.232  13.316
  138   1HE2  GLN  16          2HE2      GLN  16  10.711   3.724  12.354
  139   2HE2  GLN  16          1HE2      GLN  16  10.638   2.940  13.858
  140    H    TYR  17           H        TYR  17  12.568   5.582   8.805
  141    HA   TYR  17           HA       TYR  17  15.420   5.229   9.101
  142   1HB   TYR  17          1HB       TYR  17  13.463   4.753   6.846
  143   2HB   TYR  17          2HB       TYR  17  15.195   4.528   6.606
  144    HD1  TYR  17           HD1      TYR  17  12.552   3.653   9.134
  145    HD2  TYR  17           HD2      TYR  17  16.045   2.378   6.979
  146    HE1  TYR  17           HE1      TYR  17  12.394   1.419  10.197
  147    HE2  TYR  17           HE2      TYR  17  15.884   0.143   8.043
  148    HH   TYR  17           HH       TYR  17  13.560  -1.185   9.182
  149    H    SER  18           H        SER  18  13.424   7.260   6.946
  150    HA   SER  18           HA       SER  18  15.858   8.817   6.211
  151   1HB   SER  18          1HB       SER  18  14.654   9.583   4.334
  152   2HB   SER  18          2HB       SER  18  14.151   7.903   4.496
  153    HG   SER  18           HG       SER  18  12.673   9.666   5.990
  154    H    GLY  19           H        GLY  19  15.410   9.463   8.756
  155   1HA   GLY  19          1HA       GLY  19  13.855  12.027   8.646
  156   2HA   GLY  19          2HA       GLY  19  13.938  11.047  10.115
  157    H    ARG  20           H        ARG  20  16.843  10.407   9.255
  158    HA   ARG  20           HA       ARG  20  18.111  12.430  10.908
  159   1HB   ARG  20          1HB       ARG  20  20.243  11.399   9.750
  160   2HB   ARG  20          2HB       ARG  20  19.325  10.407  10.881
  161   1HG   ARG  20          1HG       ARG  20  18.198   9.260   9.098
  162   2HG   ARG  20          2HG       ARG  20  18.822  10.390   7.895
  163   1HD   ARG  20          1HD       ARG  20  20.092   8.267   7.877
  164   2HD   ARG  20          2HD       ARG  20  21.118   9.621   8.353
  165    HE   ARG  20           HE       ARG  20  19.952   8.367  10.674
  166   1HH1  ARG  20          1HH1      ARG  20  22.863   9.282   9.999
  167   2HH1  ARG  20          2HH1      ARG  20  23.695   7.775  10.190
  168   1HH2  ARG  20          1HH2      ARG  20  20.803   5.869  10.168
  169   2HH2  ARG  20          2HH2      ARG  20  22.531   5.846  10.286
  170    H    GLU  21           H        GLU  21  17.454  12.236   7.466
  171    HA   GLU  21           HA       GLU  21  18.315  15.057   7.370
  172   1HB   GLU  21          1HB       GLU  21  19.457  12.876   5.593
  173   2HB   GLU  21          2HB       GLU  21  19.442  14.561   5.081
  174   1HG   GLU  21          1HG       GLU  21  21.567  14.298   6.076
  175   2HG   GLU  21          2HG       GLU  21  20.611  15.055   7.348
  176    H    GLY  22           H        GLY  22  16.939  12.332   5.490
  177   1HA   GLY  22          1HA       GLY  22  15.230  12.360   3.869
  178   2HA   GLY  22          2HA       GLY  22  14.411  13.352   5.073
  179    H    ASP  23           H        ASP  23  17.336  14.671   3.825
  180    HA   ASP  23           HA       ASP  23  16.202  17.064   2.916
  181   1HB   ASP  23          1HB       ASP  23  18.646  15.640   1.812
  182   2HB   ASP  23          2HB       ASP  23  18.245  17.332   1.513
  183    H    LYS  24           H        LYS  24  16.942  14.150   0.972
  184    HA   LYS  24           HA       LYS  24  15.383  15.266  -1.286
  185   1HB   LYS  24          1HB       LYS  24  16.658  12.523  -1.133
  186   2HB   LYS  24          2HB       LYS  24  16.239  13.448  -2.574
  187   1HG   LYS  24          1HG       LYS  24  17.924  15.170  -1.918
  188   2HG   LYS  24          2HG       LYS  24  18.377  14.163  -0.545
  189   1HD   LYS  24          1HD       LYS  24  19.970  13.478  -2.099
  190   2HD   LYS  24          2HD       LYS  24  18.699  12.298  -2.415
  191   1HE   LYS  24          1HE       LYS  24  19.436  13.183  -4.543
  192   2HE   LYS  24          2HE       LYS  24  17.832  13.838  -4.221
  193   1HZ   LYS  24          1HZ       LYS  24  18.883  15.848  -3.354
  194   2HZ   LYS  24          2HZ       LYS  24  20.414  15.219  -3.724
  195   3HZ   LYS  24          3HZ       LYS  24  19.316  15.568  -4.973
  196    H    HIS  25           H        HIS  25  13.407  14.337  -1.974
  197    HA   HIS  25           HA       HIS  25  12.044  12.599   0.040
  198   1HB   HIS  25          1HB       HIS  25  10.996  14.301  -2.247
  199   2HB   HIS  25          2HB       HIS  25   9.980  13.243  -1.268
  200    HD1  HIS  25           HD1      HIS  25  10.742  16.644  -1.439
  201    HD2  HIS  25           HD2      HIS  25  10.756  13.934   1.729
  202    HE1  HIS  25           HE1      HIS  25  10.591  18.021   0.683
  203    H    LYS  26           H        LYS  26  14.031  11.485  -1.652
  204    HA   LYS  26           HA       LYS  26  12.372   9.597  -3.261
  205   1HB   LYS  26          1HB       LYS  26  15.053  10.750  -4.086
  206   2HB   LYS  26          2HB       LYS  26  14.132   9.538  -4.979
  207   1HG   LYS  26          1HG       LYS  26  12.215  11.228  -5.018
  208   2HG   LYS  26          2HG       LYS  26  13.387  12.422  -4.459
  209   1HD   LYS  26          1HD       LYS  26  14.791  12.013  -6.418
  210   2HD   LYS  26          2HD       LYS  26  13.699  10.740  -6.962
  211   1HE   LYS  26          1HE       LYS  26  11.976  12.267  -7.473
  212   2HE   LYS  26          2HE       LYS  26  12.691  13.545  -6.489
  213   1HZ   LYS  26          1HZ       LYS  26  14.236  12.476  -8.738
  214   2HZ   LYS  26          2HZ       LYS  26  12.952  13.537  -9.073
  215   3HZ   LYS  26          3HZ       LYS  26  14.232  14.037  -8.075
  216    H    LEU  27           H        LEU  27  13.309   7.433  -3.365
  217    HA   LEU  27           HA       LEU  27  15.477   6.928  -1.344
  218   1HB   LEU  27          1HB       LEU  27  12.975   6.221  -0.837
  219   2HB   LEU  27          2HB       LEU  27  13.327   4.902  -1.948
  220    HG   LEU  27           HG       LEU  27  15.498   4.601  -0.467
  221   1HD1  LEU  27          1HD1      LEU  27  13.618   6.103   1.385
  222   2HD1  LEU  27          2HD1      LEU  27  14.993   5.151   1.937
  223   3HD1  LEU  27          3HD1      LEU  27  15.256   6.573   0.932
  224   1HD2  LEU  27          1HD2      LEU  27  12.724   3.833   0.494
  225   2HD2  LEU  27          2HD2      LEU  27  13.719   2.928  -0.646
  226   3HD2  LEU  27          3HD2      LEU  27  14.224   3.081   1.036
  227    H    LYS  28           H        LYS  28  17.091   5.487  -1.995
  228    HA   LYS  28           HA       LYS  28  17.093   4.836  -4.872
  229   1HB   LYS  28          1HB       LYS  28  19.233   4.461  -2.750
  230   2HB   LYS  28          2HB       LYS  28  19.455   4.181  -4.478
  231   1HG   LYS  28          1HG       LYS  28  18.708   6.585  -4.847
  232   2HG   LYS  28          2HG       LYS  28  18.831   6.807  -3.104
  233   1HD   LYS  28          1HD       LYS  28  21.141   5.748  -4.751
  234   2HD   LYS  28          2HD       LYS  28  20.886   7.472  -4.498
  235   1HE   LYS  28          1HE       LYS  28  21.331   5.378  -2.350
  236   2HE   LYS  28          2HE       LYS  28  22.439   6.666  -2.815
  237   1HZ   LYS  28          1HZ       LYS  28  20.690   8.269  -2.168
  238   2HZ   LYS  28          2HZ       LYS  28  19.768   6.977  -1.563
  239   3HZ   LYS  28          3HZ       LYS  28  21.271   7.341  -0.869
  240    H    LYS  29           H        LYS  29  17.310   2.666  -5.662
  241    HA   LYS  29           HA       LYS  29  15.807   0.659  -4.369
  242   1HB   LYS  29          1HB       LYS  29  16.641  -0.836  -6.060
  243   2HB   LYS  29          2HB       LYS  29  16.484   0.754  -6.805
  244   1HG   LYS  29          1HG       LYS  29  18.966   1.098  -6.140
  245   2HG   LYS  29          2HG       LYS  29  18.999  -0.649  -5.898
  246   1HD   LYS  29          1HD       LYS  29  17.971  -0.753  -8.301
  247   2HD   LYS  29          2HD       LYS  29  18.563   0.902  -8.442
  248   1HE   LYS  29          1HE       LYS  29  20.178  -1.598  -7.917
  249   2HE   LYS  29          2HE       LYS  29  20.314  -0.489  -9.281
  250   1HZ   LYS  29          1HZ       LYS  29  20.862   0.229  -6.453
  251   2HZ   LYS  29          2HZ       LYS  29  22.051  -0.152  -7.600
  252   3HZ   LYS  29          3HZ       LYS  29  21.083   1.228  -7.809
  253    H    SER  30           H        SER  30  19.328   1.140  -4.396
  254    HA   SER  30           HA       SER  30  20.113  -1.209  -3.069
  255   1HB   SER  30          1HB       SER  30  22.154  -0.064  -2.530
  256   2HB   SER  30          2HB       SER  30  21.618   0.552  -4.090
  257    HG   SER  30           HG       SER  30  22.239   2.033  -2.168
  258    H    GLU  31           H        GLU  31  18.904   1.824  -1.686
  259    HA   GLU  31           HA       GLU  31  19.359   0.818   1.025
  260   1HB   GLU  31          1HB       GLU  31  17.817   3.277   0.108
  261   2HB   GLU  31          2HB       GLU  31  18.248   2.913   1.779
  262   1HG   GLU  31          1HG       GLU  31  20.647   2.938   1.153
  263   2HG   GLU  31          2HG       GLU  31  20.199   3.357  -0.501
  264    H    LEU  32           H        LEU  32  16.736   1.053  -1.280
  265    HA   LEU  32           HA       LEU  32  14.580   0.407   0.498
  266   1HB   LEU  32          1HB       LEU  32  14.604   1.147  -2.068
  267   2HB   LEU  32          2HB       LEU  32  14.610  -0.591  -2.350
  268    HG   LEU  32           HG       LEU  32  12.575   0.891  -0.652
  269   1HD1  LEU  32          1HD1      LEU  32  12.378   1.416  -3.057
  270   2HD1  LEU  32          2HD1      LEU  32  12.343  -0.307  -3.431
  271   3HD1  LEU  32          3HD1      LEU  32  11.025   0.423  -2.514
  272   1HD2  LEU  32          1HD2      LEU  32  13.007  -2.009  -1.370
  273   2HD2  LEU  32          2HD2      LEU  32  12.612  -1.298   0.195
  274   3HD2  LEU  32          3HD2      LEU  32  11.376  -1.414  -1.054
  275    H    LYS  33           H        LYS  33  16.726  -1.696  -1.495
  276    HA   LYS  33           HA       LYS  33  15.547  -4.131  -0.820
  277   1HB   LYS  33          1HB       LYS  33  17.486  -3.826  -2.396
  278   2HB   LYS  33          2HB       LYS  33  18.537  -3.643  -0.992
  279   1HG   LYS  33          1HG       LYS  33  17.815  -5.888  -0.194
  280   2HG   LYS  33          2HG       LYS  33  16.854  -6.076  -1.662
  281   1HD   LYS  33          1HD       LYS  33  18.782  -6.085  -3.054
  282   2HD   LYS  33          2HD       LYS  33  19.812  -5.463  -1.764
  283   1HE   LYS  33          1HE       LYS  33  20.044  -7.953  -2.226
  284   2HE   LYS  33          2HE       LYS  33  19.693  -7.527  -0.551
  285   1HZ   LYS  33          1HZ       LYS  33  17.409  -7.970  -2.305
  286   2HZ   LYS  33          2HZ       LYS  33  18.317  -9.341  -1.878
  287   3HZ   LYS  33          3HZ       LYS  33  17.617  -8.372  -0.671
  288    H    GLU  34           H        GLU  34  18.291  -2.581   0.871
  289    HA   GLU  34           HA       GLU  34  18.471  -4.302   3.071
  290   1HB   GLU  34          1HB       GLU  34  18.772  -1.284   3.005
  291   2HB   GLU  34          2HB       GLU  34  19.258  -2.290   4.370
  292   1HG   GLU  34          1HG       GLU  34  20.840  -3.503   2.984
  293   2HG   GLU  34          2HG       GLU  34  20.283  -2.655   1.541
  294    H    LEU  35           H        LEU  35  16.115  -1.706   2.512
  295    HA   LEU  35           HA       LEU  35  14.919  -1.860   5.141
  296   1HB   LEU  35          1HB       LEU  35  14.616   0.091   3.614
  297   2HB   LEU  35          2HB       LEU  35  13.674  -0.929   2.533
  298    HG   LEU  35           HG       LEU  35  12.046  -1.343   4.360
  299   1HD1  LEU  35          1HD1      LEU  35  14.013   0.351   5.882
  300   2HD1  LEU  35          2HD1      LEU  35  12.303   0.450   6.298
  301   3HD1  LEU  35          3HD1      LEU  35  13.144  -1.094   6.402
  302   1HD2  LEU  35          1HD2      LEU  35  12.641   1.559   3.708
  303   2HD2  LEU  35          2HD2      LEU  35  11.613   0.463   2.786
  304   3HD2  LEU  35          3HD2      LEU  35  11.122   0.987   4.397
  305    H    ILE  36           H        ILE  36  14.238  -3.544   2.067
  306    HA   ILE  36           HA       ILE  36  11.845  -4.872   2.884
  307    HB   ILE  36           HB       ILE  36  14.069  -5.659   0.993
  308   1HG1  ILE  36          1HG1      ILE  36  11.215  -4.741   0.516
  309   2HG1  ILE  36          2HG1      ILE  36  12.612  -3.668   0.474
  310   1HG2  ILE  36          1HG2      ILE  36  11.481  -7.056   1.707
  311   2HG2  ILE  36          2HG2      ILE  36  12.256  -7.297   0.142
  312   3HG2  ILE  36          3HG2      ILE  36  13.101  -7.743   1.623
  313   1HD1  ILE  36          1HD1      ILE  36  13.581  -5.324  -1.268
  314   2HD1  ILE  36          2HD1      ILE  36  11.933  -5.938  -1.394
  315   3HD1  ILE  36          3HD1      ILE  36  12.280  -4.255  -1.790
  316    H    ASN  37           H        ASN  37  15.277  -5.743   3.263
  317    HA   ASN  37           HA       ASN  37  14.923  -8.314   4.358
  318   1HB   ASN  37          1HB       ASN  37  17.096  -6.293   4.960
  319   2HB   ASN  37          2HB       ASN  37  17.186  -8.019   5.307
  320   1HD2  ASN  37          2HD2      ASN  37  16.309  -9.286   3.079
  321   2HD2  ASN  37          1HD2      ASN  37  17.181  -8.818   1.700
  322    H    ASN  38           H        ASN  38  15.057  -5.160   6.028
  323    HA   ASN  38           HA       ASN  38  14.496  -6.511   8.628
  324   1HB   ASN  38          1HB       ASN  38  15.194  -3.627   8.019
  325   2HB   ASN  38          2HB       ASN  38  15.068  -4.349   9.624
  326   1HD2  ASN  38          2HD2      ASN  38  17.293  -4.211  10.233
  327   2HD2  ASN  38          1HD2      ASN  38  18.531  -5.023   9.403
  328    H    GLU  39           H        GLU  39  12.608  -5.339   6.171
  329    HA   GLU  39           HA       GLU  39  10.563  -4.204   8.070
  330   1HB   GLU  39          1HB       GLU  39  11.444  -2.702   6.227
  331   2HB   GLU  39          2HB       GLU  39  10.684  -3.800   5.075
  332   1HG   GLU  39          1HG       GLU  39   9.074  -2.090   5.447
  333   2HG   GLU  39          2HG       GLU  39   8.519  -3.452   6.420
  334    H    LEU  40           H        LEU  40  11.134  -6.576   5.518
  335    HA   LEU  40           HA       LEU  40   8.357  -7.642   5.980
  336   1HB   LEU  40          1HB       LEU  40  10.028  -7.889   3.462
  337   2HB   LEU  40          2HB       LEU  40   8.374  -8.458   3.687
  338    HG   LEU  40           HG       LEU  40   9.273  -5.561   3.829
  339   1HD1  LEU  40          1HD1      LEU  40   7.887  -7.202   1.703
  340   2HD1  LEU  40          2HD1      LEU  40   7.739  -5.446   1.760
  341   3HD1  LEU  40          3HD1      LEU  40   9.322  -6.190   1.541
  342   1HD2  LEU  40          1HD2      LEU  40   6.635  -6.953   4.297
  343   2HD2  LEU  40          2HD2      LEU  40   7.393  -5.670   5.238
  344   3HD2  LEU  40          3HD2      LEU  40   6.660  -5.300   3.683
  345    H    SER  41           H        SER  41  10.541  -8.362   7.623
  346    HA   SER  41           HA       SER  41  11.774 -10.815   6.689
  347   1HB   SER  41          1HB       SER  41  12.582 -11.040   8.965
  348   2HB   SER  41          2HB       SER  41  12.722  -9.350   8.491
  349    HG   SER  41           HG       SER  41  10.296  -9.722   9.485
  350    H    HIS  42           H        HIS  42   8.824 -10.046   8.496
  351    HA   HIS  42           HA       HIS  42   8.306 -12.723   9.396
  352   1HB   HIS  42          1HB       HIS  42   7.198 -10.560  10.203
  353   2HB   HIS  42          2HB       HIS  42   6.198 -10.650   8.753
  354    HD1  HIS  42           HD1      HIS  42   4.005 -11.687   9.289
  355    HD2  HIS  42           HD2      HIS  42   7.089 -13.430  11.486
  356    HE1  HIS  42           HE1      HIS  42   2.945 -13.514  10.687
  357    H    PHE  43           H        PHE  43   7.039 -10.906   6.576
  358    HA   PHE  43           HA       PHE  43   5.563 -13.134   5.526
  359   1HB   PHE  43          1HB       PHE  43   6.535 -10.506   4.428
  360   2HB   PHE  43          2HB       PHE  43   5.920 -11.713   3.300
  361    HD1  PHE  43           HD1      PHE  43   4.976 -10.402   6.702
  362    HD2  PHE  43           HD2      PHE  43   3.661 -11.478   2.755
  363    HE1  PHE  43           HE1      PHE  43   2.652  -9.776   7.303
  364    HE2  PHE  43           HE2      PHE  43   1.341 -10.851   3.357
  365    HZ   PHE  43           HZ       PHE  43   0.835 -10.001   5.630
  366    H    LEU  44           H        LEU  44   8.924 -12.154   5.263
  367    HA   LEU  44           HA       LEU  44   9.746 -13.545   2.991
  368   1HB   LEU  44          1HB       LEU  44  11.054 -12.180   4.927
  369   2HB   LEU  44          2HB       LEU  44  11.492 -13.812   5.413
  370    HG   LEU  44           HG       LEU  44  13.199 -12.967   3.914
  371   1HD1  LEU  44          1HD1      LEU  44  12.308 -15.373   3.709
  372   2HD1  LEU  44          2HD1      LEU  44  11.536 -14.827   2.219
  373   3HD1  LEU  44          3HD1      LEU  44  13.289 -14.760   2.380
  374   1HD2  LEU  44          1HD2      LEU  44  11.312 -11.423   2.739
  375   2HD2  LEU  44          2HD2      LEU  44  12.826 -11.837   1.941
  376   3HD2  LEU  44          3HD2      LEU  44  11.359 -12.733   1.560
  377    H    GLU  45           H        GLU  45   8.684 -14.849   6.052
  378    HA   GLU  45           HA       GLU  45   9.702 -17.539   5.473
  379   1HB   GLU  45          1HB       GLU  45   9.376 -16.563   7.812
  380   2HB   GLU  45          2HB       GLU  45   7.645 -16.793   7.558
  381   1HG   GLU  45          1HG       GLU  45   8.211 -19.223   6.961
  382   2HG   GLU  45          2HG       GLU  45   9.809 -18.902   7.635
  383    H    GLU  46           H        GLU  46   6.609 -15.824   5.312
  384    HA   GLU  46           HA       GLU  46   5.218 -18.256   4.374
  385   1HB   GLU  46          1HB       GLU  46   4.311 -15.406   4.845
  386   2HB   GLU  46          2HB       GLU  46   3.253 -16.670   4.219
  387   1HG   GLU  46          1HG       GLU  46   3.751 -18.044   6.238
  388   2HG   GLU  46          2HG       GLU  46   4.714 -16.710   6.876
  389    H    ILE  47           H        ILE  47   7.098 -17.936   2.543
  390    HA   ILE  47           HA       ILE  47   5.816 -16.490   0.236
  391    HB   ILE  47           HB       ILE  47   8.732 -17.254   0.560
  392   1HG1  ILE  47          1HG1      ILE  47   8.211 -15.569   2.217
  393   2HG1  ILE  47          2HG1      ILE  47   9.081 -14.790   0.900
  394   1HG2  ILE  47          1HG2      ILE  47   7.929 -17.047  -1.766
  395   2HG2  ILE  47          2HG2      ILE  47   7.319 -15.431  -1.410
  396   3HG2  ILE  47          3HG2      ILE  47   9.053 -15.751  -1.360
  397   1HD1  ILE  47          1HD1      ILE  47   6.665 -14.312  -0.038
  398   2HD1  ILE  47          2HD1      ILE  47   6.174 -14.590   1.631
  399   3HD1  ILE  47          3HD1      ILE  47   7.315 -13.303   1.251
  400    H    LYS  48           H        LYS  48   4.705 -18.063  -0.876
  401    HA   LYS  48           HA       LYS  48   5.830 -20.797  -1.036
  402   1HB   LYS  48          1HB       LYS  48   3.290 -19.768  -2.327
  403   2HB   LYS  48          2HB       LYS  48   3.715 -21.441  -1.970
  404   1HG   LYS  48          1HG       LYS  48   3.131 -19.247   0.039
  405   2HG   LYS  48          2HG       LYS  48   2.152 -20.679  -0.282
  406   1HD   LYS  48          1HD       LYS  48   4.285 -22.023   0.356
  407   2HD   LYS  48          2HD       LYS  48   4.846 -20.509   1.068
  408   1HE   LYS  48          1HE       LYS  48   2.798 -20.401   2.450
  409   2HE   LYS  48          2HE       LYS  48   2.251 -21.924   1.749
  410   1HZ   LYS  48          1HZ       LYS  48   4.823 -22.385   2.611
  411   2HZ   LYS  48          2HZ       LYS  48   4.099 -21.485   3.857
  412   3HZ   LYS  48          3HZ       LYS  48   3.390 -22.936   3.339
  413    H    GLU  49           H        GLU  49   5.026 -18.073  -3.195
  414    HA   GLU  49           HA       GLU  49   6.159 -19.521  -5.513
  415   1HB   GLU  49          1HB       GLU  49   5.202 -16.651  -5.451
  416   2HB   GLU  49          2HB       GLU  49   5.323 -17.728  -6.844
  417   1HG   GLU  49          1HG       GLU  49   3.428 -18.054  -4.497
  418   2HG   GLU  49          2HG       GLU  49   2.985 -17.558  -6.131
  419    H    GLN  50           H        GLN  50   8.291 -19.472  -4.108
  420    HA   GLN  50           HA       GLN  50   9.797 -17.227  -3.562
  421   1HB   GLN  50          1HB       GLN  50  10.637 -19.437  -3.055
  422   2HB   GLN  50          2HB       GLN  50  10.720 -19.851  -4.765
  423   1HG   GLN  50          1HG       GLN  50  12.943 -19.236  -3.757
  424   2HG   GLN  50          2HG       GLN  50  12.493 -18.236  -5.135
  425   1HE2  GLN  50          2HE2      GLN  50  12.777 -16.034  -4.760
  426   2HE2  GLN  50          1HE2      GLN  50  12.711 -15.285  -3.238
  427    H    GLU  51           H        GLU  51   8.867 -18.394  -6.705
  428    HA   GLU  51           HA       GLU  51  10.939 -16.975  -8.170
  429   1HB   GLU  51          1HB       GLU  51   8.317 -18.239  -9.008
  430   2HB   GLU  51          2HB       GLU  51   9.360 -17.392 -10.150
  431   1HG   GLU  51          1HG       GLU  51  10.350 -19.644  -8.388
  432   2HG   GLU  51          2HG       GLU  51   9.719 -19.908 -10.014
  433    H    VAL  52           H        VAL  52   7.882 -16.014  -6.804
  434    HA   VAL  52           HA       VAL  52   7.609 -13.632  -8.500
  435    HB   VAL  52           HB       VAL  52   6.401 -14.372  -5.813
  436   1HG1  VAL  52          1HG1      VAL  52   5.957 -12.005  -7.650
  437   2HG1  VAL  52          2HG1      VAL  52   4.798 -12.483  -6.410
  438   3HG1  VAL  52          3HG1      VAL  52   6.422 -11.973  -5.949
  439   1HG2  VAL  52          1HG2      VAL  52   5.764 -15.692  -7.912
  440   2HG2  VAL  52          2HG2      VAL  52   4.433 -14.923  -7.048
  441   3HG2  VAL  52          3HG2      VAL  52   5.067 -14.192  -8.522
  442    H    VAL  53           H        VAL  53   8.772 -14.283  -5.159
  443    HA   VAL  53           HA       VAL  53   9.581 -11.583  -4.675
  444    HB   VAL  53           HB       VAL  53  10.624 -14.200  -3.547
  445   1HG1  VAL  53          1HG1      VAL  53  11.144 -11.317  -2.791
  446   2HG1  VAL  53          2HG1      VAL  53  11.401 -12.652  -1.667
  447   3HG1  VAL  53          3HG1      VAL  53  12.329 -12.569  -3.165
  448   1HG2  VAL  53          1HG2      VAL  53   8.569 -12.172  -2.627
  449   2HG2  VAL  53          2HG2      VAL  53   8.302 -13.875  -2.997
  450   3HG2  VAL  53          3HG2      VAL  53   9.233 -13.419  -1.570
  451    H    ASP  54           H        ASP  54  11.170 -14.319  -6.242
  452    HA   ASP  54           HA       ASP  54  13.799 -13.282  -6.367
  453   1HB   ASP  54          1HB       ASP  54  12.262 -15.052  -8.279
  454   2HB   ASP  54          2HB       ASP  54  13.971 -14.678  -8.490
  455    H    LYS  55           H        LYS  55  11.026 -12.787  -8.567
  456    HA   LYS  55           HA       LYS  55  12.525 -11.115 -10.383
  457   1HB   LYS  55          1HB       LYS  55   9.546 -11.440  -9.923
  458   2HB   LYS  55          2HB       LYS  55  10.223 -10.427 -11.198
  459   1HG   LYS  55          1HG       LYS  55  11.483 -12.449 -12.029
  460   2HG   LYS  55          2HG       LYS  55  10.585 -13.421 -10.866
  461   1HD   LYS  55          1HD       LYS  55   9.091 -11.648 -12.802
  462   2HD   LYS  55          2HD       LYS  55   9.698 -13.213 -13.335
  463   1HE   LYS  55          1HE       LYS  55   8.000 -12.899 -10.848
  464   2HE   LYS  55          2HE       LYS  55   7.311 -13.204 -12.441
  465   1HZ   LYS  55          1HZ       LYS  55   9.295 -15.035 -12.261
  466   2HZ   LYS  55          2HZ       LYS  55   8.694 -14.994 -10.676
  467   3HZ   LYS  55          3HZ       LYS  55   7.649 -15.337 -11.970
  468    H    VAL  56           H        VAL  56  10.870 -10.480  -7.361
  469    HA   VAL  56           HA       VAL  56  10.620  -7.613  -7.701
  470    HB   VAL  56           HB       VAL  56  10.942  -9.310  -5.206
  471   1HG1  VAL  56          1HG1      VAL  56  10.188  -6.409  -5.639
  472   2HG1  VAL  56          2HG1      VAL  56   9.845  -7.275  -4.141
  473   3HG1  VAL  56          3HG1      VAL  56  11.513  -7.044  -4.662
  474   1HG2  VAL  56          1HG2      VAL  56   8.925  -9.697  -6.759
  475   2HG2  VAL  56          2HG2      VAL  56   8.560  -9.308  -5.079
  476   3HG2  VAL  56          3HG2      VAL  56   8.418  -8.066  -6.321
  477    H    MET  57           H        MET  57  13.013  -9.576  -5.887
  478    HA   MET  57           HA       MET  57  14.821  -7.500  -5.342
  479   1HB   MET  57          1HB       MET  57  15.137 -10.468  -5.755
  480   2HB   MET  57          2HB       MET  57  16.568  -9.468  -5.510
  481   1HG   MET  57          1HG       MET  57  15.647 -10.443  -3.384
  482   2HG   MET  57          2HG       MET  57  15.730  -8.682  -3.375
  483   1HE   MET  57          1HE       MET  57  14.194  -8.824  -1.307
  484   2HE   MET  57          2HE       MET  57  12.562  -9.487  -1.282
  485   3HE   MET  57          3HE       MET  57  13.942 -10.571  -1.433
  486    H    GLU  58           H        GLU  58  14.206  -9.146  -8.367
  487    HA   GLU  58           HA       GLU  58  16.643  -8.021  -9.619
  488   1HB   GLU  58          1HB       GLU  58  15.702 -10.336 -10.209
  489   2HB   GLU  58          2HB       GLU  58  14.380  -9.484 -11.008
  490   1HG   GLU  58          1HG       GLU  58  16.212  -8.189 -12.278
  491   2HG   GLU  58          2HG       GLU  58  17.322  -9.430 -11.694
  492    H    THR  59           H        THR  59  13.140  -7.414  -9.638
  493    HA   THR  59           HA       THR  59  13.345  -5.442 -11.752
  494    HB   THR  59           HB       THR  59  11.241  -5.318  -9.588
  495    HG1  THR  59           HG1      THR  59  10.487  -7.184 -10.147
  496   1HG2  THR  59          1HG2      THR  59  11.340  -3.663 -11.490
  497   2HG2  THR  59          2HG2      THR  59  11.056  -5.006 -12.595
  498   3HG2  THR  59          3HG2      THR  59   9.831  -4.572 -11.404
  499    H    LEU  60           H        LEU  60  13.316  -5.142  -8.163
  500    HA   LEU  60           HA       LEU  60  13.716  -2.294  -8.130
  501   1HB   LEU  60          1HB       LEU  60  14.363  -4.569  -6.260
  502   2HB   LEU  60          2HB       LEU  60  15.044  -2.974  -5.942
  503    HG   LEU  60           HG       LEU  60  12.725  -2.022  -6.051
  504   1HD1  LEU  60          1HD1      LEU  60  12.050  -4.957  -6.330
  505   2HD1  LEU  60          2HD1      LEU  60  10.881  -3.769  -5.757
  506   3HD1  LEU  60          3HD1      LEU  60  11.559  -3.627  -7.378
  507   1HD2  LEU  60          1HD2      LEU  60  13.884  -2.777  -3.916
  508   2HD2  LEU  60          2HD2      LEU  60  12.123  -2.721  -3.836
  509   3HD2  LEU  60          3HD2      LEU  60  12.947  -4.268  -4.033
  510    H    ASP  61           H        ASP  61  16.148  -4.936  -7.979
  511    HA   ASP  61           HA       ASP  61  18.445  -3.344  -8.150
  512   1HB   ASP  61          1HB       ASP  61  17.876  -6.036  -9.426
  513   2HB   ASP  61          2HB       ASP  61  19.480  -5.305  -9.362
  514    H    GLU  62           H        GLU  62  16.043  -4.017 -10.589
  515    HA   GLU  62           HA       GLU  62  17.724  -2.750 -12.701
  516   1HB   GLU  62          1HB       GLU  62  15.076  -4.170 -12.730
  517   2HB   GLU  62          2HB       GLU  62  15.758  -3.396 -14.153
  518   1HG   GLU  62          1HG       GLU  62  17.293  -5.476 -12.583
  519   2HG   GLU  62          2HG       GLU  62  16.205  -5.925 -13.897
  520    H    ASP  63           H        ASP  63  16.863  -1.219 -10.626
  521    HA   ASP  63           HA       ASP  63  14.562   0.339 -10.691
  522   1HB   ASP  63          1HB       ASP  63  16.352   0.733  -9.125
  523   2HB   ASP  63          2HB       ASP  63  17.401   1.305 -10.422
  524    H    GLY  64           H        GLY  64  17.379   0.539 -12.835
  525   1HA   GLY  64          1HA       GLY  64  17.744   1.708 -14.818
  526   2HA   GLY  64          2HA       GLY  64  16.052   1.283 -15.133
  527    H    ASP  65           H        ASP  65  15.830   3.161 -12.429
  528    HA   ASP  65           HA       ASP  65  15.482   5.633 -14.060
  529   1HB   ASP  65          1HB       ASP  65  13.496   4.570 -12.887
  530   2HB   ASP  65          2HB       ASP  65  14.235   5.075 -11.367
  531    H    GLY  66           H        GLY  66  17.621   4.445 -11.575
  532   1HA   GLY  66          1HA       GLY  66  19.363   5.630 -10.553
  533   2HA   GLY  66          2HA       GLY  66  18.703   7.101 -11.264
  534    H    GLU  67           H        GLU  67  15.996   6.577 -10.055
  535    HA   GLU  67           HA       GLU  67  16.548   6.669  -7.146
  536   1HB   GLU  67          1HB       GLU  67  15.306   8.987  -8.666
  537   2HB   GLU  67          2HB       GLU  67  15.252   8.821  -6.915
  538   1HG   GLU  67          1HG       GLU  67  17.134  10.181  -7.196
  539   2HG   GLU  67          2HG       GLU  67  17.867   8.583  -7.116
  540    H    CYS  68           H        CYS  68  14.878   5.739  -6.010
  541    HA   CYS  68           HA       CYS  68  12.344   5.154  -7.503
  542   1HB   CYS  68          1HB       CYS  68  13.439   3.858  -4.987
  543   2HB   CYS  68          2HB       CYS  68  12.020   3.343  -5.897
  544    HG   CYS  68           HG       CYS  68  13.484   2.336  -7.669
  545    H    ASP  69           H        ASP  69  10.517   6.200  -6.854
  546    HA   ASP  69           HA       ASP  69  10.647   7.994  -4.522
  547   1HB   ASP  69          1HB       ASP  69   8.324   7.477  -6.397
  548   2HB   ASP  69          2HB       ASP  69   8.525   8.851  -5.309
  549    H    PHE  70           H        PHE  70   8.181   8.015  -3.447
  550    HA   PHE  70           HA       PHE  70   8.131   5.565  -1.867
  551   1HB   PHE  70          1HB       PHE  70   7.549   7.869  -0.975
  552   2HB   PHE  70          2HB       PHE  70   6.083   7.812  -1.950
  553    HD1  PHE  70           HD1      PHE  70   4.457   5.833  -1.569
  554    HD2  PHE  70           HD2      PHE  70   7.601   6.883   1.165
  555    HE1  PHE  70           HE1      PHE  70   3.312   4.573   0.233
  556    HE2  PHE  70           HE2      PHE  70   6.452   5.625   2.966
  557    HZ   PHE  70           HZ       PHE  70   4.311   4.468   2.500
  558    H    GLN  71           H        GLN  71   6.173   6.920  -4.494
  559    HA   GLN  71           HA       GLN  71   4.015   5.105  -4.388
  560   1HB   GLN  71          1HB       GLN  71   4.266   7.076  -5.967
  561   2HB   GLN  71          2HB       GLN  71   5.341   6.070  -6.939
  562   1HG   GLN  71          1HG       GLN  71   3.493   4.364  -7.082
  563   2HG   GLN  71          2HG       GLN  71   2.430   5.529  -6.292
  564   1HE2  GLN  71          2HE2      GLN  71   1.064   5.970  -8.113
  565   2HE2  GLN  71          1HE2      GLN  71   1.634   6.706  -9.532
  566    H    GLU  72           H        GLU  72   7.273   4.714  -5.732
  567    HA   GLU  72           HA       GLU  72   6.743   2.082  -6.841
  568   1HB   GLU  72          1HB       GLU  72   9.464   3.142  -6.055
  569   2HB   GLU  72          2HB       GLU  72   9.070   1.999  -7.339
  570   1HG   GLU  72          1HG       GLU  72   7.742   3.860  -8.442
  571   2HG   GLU  72          2HG       GLU  72   8.451   4.961  -7.260
  572    H    PHE  73           H        PHE  73   7.605   3.281  -3.701
  573    HA   PHE  73           HA       PHE  73   8.479   0.653  -2.653
  574   1HB   PHE  73          1HB       PHE  73   9.363   2.648  -1.548
  575   2HB   PHE  73          2HB       PHE  73   7.737   3.286  -1.319
  576    HD1  PHE  73           HD1      PHE  73  10.005   0.474  -0.379
  577    HD2  PHE  73           HD2      PHE  73   6.437   2.671   0.570
  578    HE1  PHE  73           HE1      PHE  73   9.848  -0.716   1.792
  579    HE2  PHE  73           HE2      PHE  73   6.281   1.482   2.740
  580    HZ   PHE  73           HZ       PHE  73   7.988  -0.211   3.353
  581    H    MET  74           H        MET  74   5.448   2.500  -2.712
  582    HA   MET  74           HA       MET  74   4.117   0.516  -1.062
  583   1HB   MET  74          1HB       MET  74   3.364   2.975  -1.723
  584   2HB   MET  74          2HB       MET  74   2.626   2.164  -3.102
  585   1HG   MET  74          1HG       MET  74   0.907   2.158  -1.493
  586   2HG   MET  74          2HG       MET  74   1.611   0.551  -1.326
  587   1HE   MET  74          1HE       MET  74   1.195  -0.195   0.859
  588   2HE   MET  74          2HE       MET  74   2.953  -0.288   0.799
  589   3HE   MET  74          3HE       MET  74   2.160   0.299   2.257
  590    H    ALA  75           H        ALA  75   4.092   1.022  -4.668
  591    HA   ALA  75           HA       ALA  75   2.580  -1.307  -5.254
  592   1HB   ALA  75          1HB       ALA  75   3.144   0.476  -6.887
  593   2HB   ALA  75          2HB       ALA  75   4.823  -0.066  -6.866
  594   3HB   ALA  75          3HB       ALA  75   3.559  -1.132  -7.480
  595    H    PHE  76           H        PHE  76   6.177  -1.039  -5.212
  596    HA   PHE  76           HA       PHE  76   6.518  -3.822  -5.758
  597   1HB   PHE  76          1HB       PHE  76   8.298  -1.695  -4.592
  598   2HB   PHE  76          2HB       PHE  76   8.822  -3.374  -4.497
  599    HD1  PHE  76           HD1      PHE  76   8.330  -4.727  -6.835
  600    HD2  PHE  76           HD2      PHE  76   9.084  -0.512  -6.461
  601    HE1  PHE  76           HE1      PHE  76   9.044  -4.640  -9.201
  602    HE2  PHE  76           HE2      PHE  76   9.803  -0.432  -8.828
  603    HZ   PHE  76           HZ       PHE  76   9.783  -2.495 -10.199
  604    H    VAL  77           H        VAL  77   6.007  -2.096  -2.742
  605    HA   VAL  77           HA       VAL  77   6.630  -4.330  -1.014
  606    HB   VAL  77           HB       VAL  77   5.006  -1.805  -0.643
  607   1HG1  VAL  77          1HG1      VAL  77   5.454  -4.095   1.281
  608   2HG1  VAL  77          2HG1      VAL  77   5.102  -2.460   1.840
  609   3HG1  VAL  77          3HG1      VAL  77   3.930  -3.323   0.844
  610   1HG2  VAL  77          1HG2      VAL  77   7.635  -1.963  -0.771
  611   2HG2  VAL  77          2HG2      VAL  77   6.886  -1.001   0.500
  612   3HG2  VAL  77          3HG2      VAL  77   7.492  -2.616   0.862
  613    H    SER  78           H        SER  78   3.720  -3.273  -2.714
  614    HA   SER  78           HA       SER  78   1.880  -5.028  -1.382
  615   1HB   SER  78          1HB       SER  78   1.330  -3.064  -2.929
  616   2HB   SER  78          2HB       SER  78   1.687  -4.149  -4.270
  617    HG   SER  78           HG       SER  78  -0.388  -4.560  -3.965
  618    H    MET  79           H        MET  79   3.763  -5.432  -4.421
  619    HA   MET  79           HA       MET  79   2.780  -7.960  -5.142
  620   1HB   MET  79          1HB       MET  79   5.504  -6.696  -5.491
  621   2HB   MET  79          2HB       MET  79   5.097  -8.265  -6.186
  622   1HG   MET  79          1HG       MET  79   3.319  -5.875  -6.662
  623   2HG   MET  79          2HG       MET  79   4.755  -6.141  -7.651
  624   1HE   MET  79          1HE       MET  79   5.374  -8.466  -8.505
  625   2HE   MET  79          2HE       MET  79   4.236  -9.242  -9.604
  626   3HE   MET  79          3HE       MET  79   4.648  -7.544  -9.829
  627    H    VAL  80           H        VAL  80   5.703  -7.286  -3.191
  628    HA   VAL  80           HA       VAL  80   6.353  -9.968  -2.628
  629    HB   VAL  80           HB       VAL  80   6.668  -7.546  -0.822
  630   1HG1  VAL  80          1HG1      VAL  80   7.824 -10.341  -0.703
  631   2HG1  VAL  80          2HG1      VAL  80   8.546  -8.974   0.146
  632   3HG1  VAL  80          3HG1      VAL  80   6.910  -9.498   0.548
  633   1HG2  VAL  80          1HG2      VAL  80   8.554  -8.904  -2.774
  634   2HG2  VAL  80          2HG2      VAL  80   7.794  -7.329  -3.001
  635   3HG2  VAL  80          3HG2      VAL  80   8.983  -7.558  -1.718
  636    H    THR  81           H        THR  81   4.016  -7.834  -1.011
  637    HA   THR  81           HA       THR  81   3.373  -9.684   1.110
  638    HB   THR  81           HB       THR  81   1.501  -7.608  -0.047
  639    HG1  THR  81           HG1      THR  81   2.555  -6.158   1.362
  640   1HG2  THR  81          1HG2      THR  81   0.756  -9.235   1.757
  641   2HG2  THR  81          2HG2      THR  81   1.948  -8.479   2.813
  642   3HG2  THR  81          3HG2      THR  81   0.609  -7.527   2.174
  643    H    THR  82           H        THR  82   1.754  -8.884  -1.971
  644    HA   THR  82           HA       THR  82  -0.199 -11.009  -1.719
  645    HB   THR  82           HB       THR  82  -0.658 -10.497  -4.131
  646    HG1  THR  82           HG1      THR  82   1.477  -9.931  -4.684
  647   1HG2  THR  82          1HG2      THR  82  -1.644  -9.200  -2.198
  648   2HG2  THR  82          2HG2      THR  82  -0.378  -7.998  -2.446
  649   3HG2  THR  82          3HG2      THR  82  -1.563  -8.306  -3.716
  650    H    ALA  83           H        ALA  83   3.087 -10.881  -2.744
  651    HA   ALA  83           HA       ALA  83   3.203 -12.961  -4.658
  652   1HB   ALA  83          1HB       ALA  83   5.149 -11.557  -4.026
  653   2HB   ALA  83          2HB       ALA  83   5.208 -12.363  -2.458
  654   3HB   ALA  83          3HB       ALA  83   5.533 -13.276  -3.931
  655    H    CYS  84           H        CYS  84   2.658 -13.062  -1.217
  656    HA   CYS  84           HA       CYS  84   3.214 -15.904  -0.918
  657   1HB   CYS  84          1HB       CYS  84   3.308 -14.383   1.016
  658   2HB   CYS  84          2HB       CYS  84   1.597 -14.006   0.814
  659    HG   CYS  84           HG       CYS  84   2.618 -16.866   1.581
  660    H    HIS  85           H        HIS  85   1.595 -17.578  -0.696
  661    HA   HIS  85           HA       HIS  85  -0.458 -17.602  -2.598
  662   1HB   HIS  85          1HB       HIS  85  -1.385 -19.519  -1.404
  663   2HB   HIS  85          2HB       HIS  85   0.375 -19.613  -1.377
  664    HD1  HIS  85           HD1      HIS  85   1.443 -18.371   0.904
  665    HD2  HIS  85           HD2      HIS  85  -2.464 -19.808   1.114
  666    HE1  HIS  85           HE1      HIS  85   0.896 -18.600   3.366
  667    H    GLU  86           H        GLU  86  -2.911 -17.927  -1.845
  668    HA   GLU  86           HA       GLU  86  -4.025 -15.460  -1.251
  669   1HB   GLU  86          1HB       GLU  86  -5.155 -18.131  -0.359
  670   2HB   GLU  86          2HB       GLU  86  -6.069 -16.645  -0.615
  671   1HG   GLU  86          1HG       GLU  86  -4.463 -18.053  -2.768
  672   2HG   GLU  86          2HG       GLU  86  -6.206 -18.218  -2.557
  673    H    PHE  87           H        PHE  87  -3.142 -14.265   0.433
  674    HA   PHE  87           HA       PHE  87  -2.402 -15.321   2.973
  675   1HB   PHE  87          1HB       PHE  87  -2.568 -12.914   3.741
  676   2HB   PHE  87          2HB       PHE  87  -1.540 -13.176   2.334
  677    HD1  PHE  87           HD1      PHE  87  -2.409 -12.657   0.038
  678    HD2  PHE  87           HD2      PHE  87  -4.561 -11.597   3.601
  679    HE1  PHE  87           HE1      PHE  87  -3.777 -11.051  -1.266
  680    HE2  PHE  87           HE2      PHE  87  -5.927  -9.989   2.298
  681    HZ   PHE  87           HZ       PHE  87  -5.534  -9.715  -0.135
  682    H    PHE  88           H        PHE  88  -5.507 -14.423   1.672
  683    HA   PHE  88           HA       PHE  88  -7.000 -13.891   4.000
  684   1HB   PHE  88          1HB       PHE  88  -7.905 -15.650   1.701
  685   2HB   PHE  88          2HB       PHE  88  -8.936 -14.735   2.801
  686    HD1  PHE  88           HD1      PHE  88  -8.331 -12.136   2.966
  687    HD2  PHE  88           HD2      PHE  88  -7.399 -14.678  -0.370
  688    HE1  PHE  88           HE1      PHE  88  -8.165 -10.144   1.493
  689    HE2  PHE  88           HE2      PHE  88  -7.233 -12.689  -1.840
  690    HZ   PHE  88           HZ       PHE  88  -7.620 -10.424  -0.911
  691    H    GLU  89           H        GLU  89  -5.907 -16.998   2.716
  692    HA   GLU  89           HA       GLU  89  -7.199 -18.472   4.909
  693   1HB   GLU  89          1HB       GLU  89  -5.428 -19.270   2.591
  694   2HB   GLU  89          2HB       GLU  89  -5.881 -20.415   3.854
  695   1HG   GLU  89          1HG       GLU  89  -7.455 -20.589   1.989
  696   2HG   GLU  89          2HG       GLU  89  -8.279 -19.925   3.400
  697    H    HIS  90           H        HIS  90  -5.864 -16.946   6.413
  698    HA   HIS  90           HA       HIS  90  -3.030 -17.534   6.689
  699   1HB   HIS  90          1HB       HIS  90  -4.196 -15.391   7.430
  700   2HB   HIS  90          2HB       HIS  90  -4.840 -16.315   8.787
  701    HD1  HIS  90           HD1      HIS  90  -3.458 -15.811  10.795
  702    HD2  HIS  90           HD2      HIS  90  -1.105 -16.164   7.372
  703    HE1  HIS  90           HE1      HIS  90  -1.054 -15.561  11.550
  704    H    GLU  91           H        GLU  91  -4.730 -19.897   6.716
  705    HA   GLU  91           HA       GLU  91  -4.885 -20.802   9.499
  706   1HB   GLU  91          1HB       GLU  91  -5.232 -22.271   6.866
  707   2HB   GLU  91          2HB       GLU  91  -5.498 -22.998   8.451
  708   1HG   GLU  91          1HG       GLU  91  -7.651 -22.287   7.728
  709   2HG   GLU  91          2HG       GLU  91  -7.130 -21.067   8.890
  710   1H    MET   0          1H        MET   0   9.443  -7.599  14.278
  711   2H    MET   0          2H        MET   0   9.055  -8.247  15.801
  712   3H    MET   0          3H        MET   0   8.765  -9.153  14.396
  713    HA   MET   0           HA       MET   0   6.973  -7.857  13.746
  714   1HB   MET   0          1HB       MET   0   6.989  -7.977  16.779
  715   2HB   MET   0          2HB       MET   0   5.555  -7.698  15.792
  716   1HG   MET   0          1HG       MET   0   6.021  -9.883  14.629
  717   2HG   MET   0          2HG       MET   0   7.304 -10.172  15.803
  718   1HE   MET   0          1HE       MET   0   5.989 -12.339  15.889
  719   2HE   MET   0          2HE       MET   0   4.562 -12.628  16.881
  720   3HE   MET   0          3HE       MET   0   4.380 -11.960  15.261
  721    H    SER   1           H        SER   1   8.491  -5.899  13.136
  722    HA   SER   1           HA       SER   1   8.699  -3.681  14.922
  723   1HB   SER   1          1HB       SER   1   9.343  -2.401  13.023
  724   2HB   SER   1          2HB       SER   1   9.888  -4.036  12.658
  725    HG   SER   1           HG       SER   1   8.045  -4.318  11.400
  726    H    GLU   2           H        GLU   2   7.497  -1.519  14.367
  727    HA   GLU   2           HA       GLU   2   4.725  -1.907  14.928
  728   1HB   GLU   2          1HB       GLU   2   6.241   0.510  13.910
  729   2HB   GLU   2          2HB       GLU   2   4.544   0.557  14.389
  730   1HG   GLU   2          1HG       GLU   2   6.710  -0.486  16.223
  731   2HG   GLU   2          2HG       GLU   2   6.236   1.213  16.194
  732    H    LEU   3           H        LEU   3   6.469  -1.340  11.902
  733    HA   LEU   3           HA       LEU   3   4.155  -0.890  10.276
  734   1HB   LEU   3          1HB       LEU   3   6.790  -0.650   9.810
  735   2HB   LEU   3          2HB       LEU   3   6.565  -2.244   9.098
  736    HG   LEU   3           HG       LEU   3   5.006   0.260   8.375
  737   1HD1  LEU   3          1HD1      LEU   3   7.429   0.089   7.619
  738   2HD1  LEU   3          2HD1      LEU   3   6.952  -1.332   6.689
  739   3HD1  LEU   3          3HD1      LEU   3   6.244   0.241   6.322
  740   1HD2  LEU   3          1HD2      LEU   3   4.830  -2.625   7.484
  741   2HD2  LEU   3          2HD2      LEU   3   3.530  -1.565   8.029
  742   3HD2  LEU   3          3HD2      LEU   3   4.270  -1.310   6.450
  743    H    GLU   4           H        GLU   4   6.002  -3.892  10.977
  744    HA   GLU   4           HA       GLU   4   4.517  -5.645   9.345
  745   1HB   GLU   4          1HB       GLU   4   5.847  -6.046  12.034
  746   2HB   GLU   4          2HB       GLU   4   5.079  -7.371  11.159
  747   1HG   GLU   4          1HG       GLU   4   6.557  -7.092   9.278
  748   2HG   GLU   4          2HG       GLU   4   7.203  -5.590   9.939
  749    H    LYS   5           H        LYS   5   3.901  -4.618  12.691
  750    HA   LYS   5           HA       LYS   5   1.591  -6.058  13.298
  751   1HB   LYS   5          1HB       LYS   5   2.804  -4.377  14.756
  752   2HB   LYS   5          2HB       LYS   5   1.922  -3.114  13.897
  753   1HG   LYS   5          1HG       LYS   5  -0.206  -4.482  14.495
  754   2HG   LYS   5          2HG       LYS   5   0.825  -5.298  15.669
  755   1HD   LYS   5          1HD       LYS   5   0.297  -2.317  15.513
  756   2HD   LYS   5          2HD       LYS   5  -0.310  -3.422  16.746
  757   1HE   LYS   5          1HE       LYS   5   2.136  -3.983  17.245
  758   2HE   LYS   5          2HE       LYS   5   2.553  -2.587  16.252
  759   1HZ   LYS   5          1HZ       LYS   5   0.882  -1.361  17.738
  760   2HZ   LYS   5          2HZ       LYS   5   1.079  -2.666  18.803
  761   3HZ   LYS   5          3HZ       LYS   5   2.418  -1.713  18.372
  762    H    ALA   6           H        ALA   6   1.938  -3.100  11.387
  763    HA   ALA   6           HA       ALA   6  -0.913  -2.766  10.889
  764   1HB   ALA   6          1HB       ALA   6   1.601  -1.483   9.813
  765   2HB   ALA   6          2HB       ALA   6   0.025  -1.125   9.107
  766   3HB   ALA   6          3HB       ALA   6   0.337  -0.755  10.803
  767    H    MET   7           H        MET   7   1.675  -4.504   9.266
  768    HA   MET   7           HA       MET   7   0.275  -4.741   6.742
  769   1HB   MET   7          1HB       MET   7   2.598  -6.085   8.069
  770   2HB   MET   7          2HB       MET   7   1.803  -6.994   6.788
  771   1HG   MET   7          1HG       MET   7   2.480  -4.119   6.247
  772   2HG   MET   7          2HG       MET   7   3.790  -5.297   6.241
  773   1HE   MET   7          1HE       MET   7   0.905  -3.727   4.546
  774   2HE   MET   7          2HE       MET   7   2.418  -3.463   3.684
  775   3HE   MET   7          3HE       MET   7   1.085  -4.319   2.896
  776    H    VAL   8           H        VAL   8   0.569  -6.922   9.573
  777    HA   VAL   8           HA       VAL   8  -1.335  -8.827   8.584
  778    HB   VAL   8           HB       VAL   8  -0.887  -8.356  11.534
  779   1HG1  VAL   8          1HG1      VAL   8  -2.401 -10.182  10.601
  780   2HG1  VAL   8          2HG1      VAL   8  -0.950 -10.922   9.925
  781   3HG1  VAL   8          3HG1      VAL   8  -1.116 -10.740  11.672
  782   1HG2  VAL   8          1HG2      VAL   8   1.094  -9.387   9.496
  783   2HG2  VAL   8          2HG2      VAL   8   1.340  -8.153  10.731
  784   3HG2  VAL   8          3HG2      VAL   8   1.187  -9.847  11.196
  785    H    ALA   9           H        ALA   9  -1.630  -5.927  10.607
  786    HA   ALA   9           HA       ALA   9  -4.345  -6.233  11.385
  787   1HB   ALA   9          1HB       ALA   9  -2.662  -4.446  12.133
  788   2HB   ALA   9          2HB       ALA   9  -3.086  -3.585  10.654
  789   3HB   ALA   9          3HB       ALA   9  -4.319  -3.907  11.872
  790    H    LEU  10           H        LEU  10  -2.933  -4.619   8.526
  791    HA   LEU  10           HA       LEU  10  -5.185  -3.633   7.265
  792   1HB   LEU  10          1HB       LEU  10  -2.639  -4.845   6.287
  793   2HB   LEU  10          2HB       LEU  10  -3.909  -4.627   5.086
  794    HG   LEU  10           HG       LEU  10  -3.202  -2.350   6.943
  795   1HD1  LEU  10          1HD1      LEU  10  -1.704  -3.204   4.456
  796   2HD1  LEU  10          2HD1      LEU  10  -1.646  -1.559   5.092
  797   3HD1  LEU  10          3HD1      LEU  10  -1.047  -2.903   6.065
  798   1HD2  LEU  10          1HD2      LEU  10  -4.260  -2.542   4.100
  799   2HD2  LEU  10          2HD2      LEU  10  -5.184  -2.091   5.533
  800   3HD2  LEU  10          3HD2      LEU  10  -3.910  -1.031   4.936
  801    H    ILE  11           H        ILE  11  -4.083  -7.034   7.315
  802    HA   ILE  11           HA       ILE  11  -6.164  -8.023   5.593
  803    HB   ILE  11           HB       ILE  11  -4.395  -9.323   7.681
  804   1HG1  ILE  11          1HG1      ILE  11  -3.664 -10.601   5.605
  805   2HG1  ILE  11          2HG1      ILE  11  -4.656  -9.494   4.662
  806   1HG2  ILE  11          1HG2      ILE  11  -6.695 -10.558   6.153
  807   2HG2  ILE  11          2HG2      ILE  11  -5.360 -11.521   6.784
  808   3HG2  ILE  11          3HG2      ILE  11  -6.392 -10.614   7.889
  809   1HD1  ILE  11          1HD1      ILE  11  -2.495  -8.559   6.562
  810   2HD1  ILE  11          2HD1      ILE  11  -2.204  -8.860   4.850
  811   3HD1  ILE  11          3HD1      ILE  11  -3.339  -7.604   5.343
  812    H    ASP  12           H        ASP  12  -5.887  -7.494   9.074
  813    HA   ASP  12           HA       ASP  12  -8.208  -8.704  10.070
  814   1HB   ASP  12          1HB       ASP  12  -6.385  -7.370  11.304
  815   2HB   ASP  12          2HB       ASP  12  -7.358  -5.945  10.942
  816    H    VAL  13           H        VAL  13  -7.883  -5.334   8.904
  817    HA   VAL  13           HA       VAL  13 -10.758  -4.893   8.978
  818    HB   VAL  13           HB       VAL  13  -8.529  -3.271   7.693
  819   1HG1  VAL  13          1HG1      VAL  13 -11.461  -2.711   8.205
  820   2HG1  VAL  13          2HG1      VAL  13 -10.287  -1.417   7.965
  821   3HG1  VAL  13          3HG1      VAL  13 -10.581  -2.590   6.682
  822   1HG2  VAL  13          1HG2      VAL  13  -9.927  -3.050  10.380
  823   2HG2  VAL  13          2HG2      VAL  13  -8.237  -3.478  10.109
  824   3HG2  VAL  13          3HG2      VAL  13  -8.806  -1.851   9.733
  825    H    PHE  14           H        PHE  14  -8.504  -5.662   6.305
  826    HA   PHE  14           HA       PHE  14 -10.469  -5.202   4.291
  827   1HB   PHE  14          1HB       PHE  14  -8.062  -5.601   3.771
  828   2HB   PHE  14          2HB       PHE  14  -8.269  -7.295   4.222
  829    HD1  PHE  14           HD1      PHE  14  -9.097  -4.697   1.744
  830    HD2  PHE  14           HD2      PHE  14  -9.591  -8.823   2.840
  831    HE1  PHE  14           HE1      PHE  14  -9.971  -5.196  -0.523
  832    HE2  PHE  14           HE2      PHE  14 -10.464  -9.321   0.568
  833    HZ   PHE  14           HZ       PHE  14 -10.653  -7.506  -1.110
  834    H    HIS  15           H        HIS  15  -9.835  -7.917   6.423
  835    HA   HIS  15           HA       HIS  15 -11.749  -9.688   5.103
  836   1HB   HIS  15          1HB       HIS  15  -9.741 -10.511   6.363
  837   2HB   HIS  15          2HB       HIS  15 -10.498  -9.945   7.851
  838    HD1  HIS  15           HD1      HIS  15 -11.260 -12.038   8.993
  839    HD2  HIS  15           HD2      HIS  15 -12.246 -12.036   4.943
  840    HE1  HIS  15           HE1      HIS  15 -12.671 -14.103   8.599
  841    H    GLN  16           H        GLN  16 -11.758  -7.465   7.841
  842    HA   GLN  16           HA       GLN  16 -14.092  -8.318   9.157
  843   1HB   GLN  16          1HB       GLN  16 -12.583  -6.508   9.980
  844   2HB   GLN  16          2HB       GLN  16 -13.217  -5.444   8.724
  845   1HG   GLN  16          1HG       GLN  16 -15.413  -5.477   9.673
  846   2HG   GLN  16          2HG       GLN  16 -14.995  -6.804  10.758
  847   1HE2  GLN  16          2HE2      GLN  16 -12.618  -4.280  10.255
  848   2HE2  GLN  16          1HE2      GLN  16 -12.804  -3.533  11.768
  849    H    TYR  17           H        TYR  17 -13.840  -6.047   6.398
  850    HA   TYR  17           HA       TYR  17 -16.700  -5.692   6.210
  851   1HB   TYR  17          1HB       TYR  17 -14.387  -5.169   4.335
  852   2HB   TYR  17          2HB       TYR  17 -16.053  -4.933   3.808
  853    HD1  TYR  17           HD1      TYR  17 -13.883  -4.128   6.771
  854    HD2  TYR  17           HD2      TYR  17 -16.957  -2.790   4.082
  855    HE1  TYR  17           HE1      TYR  17 -13.911  -1.919   7.899
  856    HE2  TYR  17           HE2      TYR  17 -16.983  -0.582   5.212
  857    HH   TYR  17           HH       TYR  17 -14.889   0.712   6.763
  858    H    SER  18           H        SER  18 -14.363  -7.678   4.380
  859    HA   SER  18           HA       SER  18 -16.636  -9.210   3.202
  860   1HB   SER  18          1HB       SER  18 -15.127  -9.934   1.541
  861   2HB   SER  18          2HB       SER  18 -14.660  -8.260   1.827
  862    HG   SER  18           HG       SER  18 -13.458 -10.062   3.509
  863    H    GLY  19           H        GLY  19 -16.627  -9.917   5.770
  864   1HA   GLY  19          1HA       GLY  19 -15.074 -12.482   5.865
  865   2HA   GLY  19          2HA       GLY  19 -15.408 -11.539   7.323
  866    H    ARG  20           H        ARG  20 -18.123 -10.869   5.994
  867    HA   ARG  20           HA       ARG  20 -19.653 -12.928   7.357
  868   1HB   ARG  20          1HB       ARG  20 -21.557 -11.862   5.878
  869   2HB   ARG  20          2HB       ARG  20 -20.847 -10.900   7.172
  870   1HG   ARG  20          1HG       ARG  20 -19.433  -9.715   5.636
  871   2HG   ARG  20          2HG       ARG  20 -19.841 -10.814   4.317
  872   1HD   ARG  20          1HD       ARG  20 -21.091  -8.687   4.134
  873   2HD   ARG  20          2HD       ARG  20 -22.182 -10.049   4.395
  874    HE   ARG  20           HE       ARG  20 -21.432  -8.854   6.910
  875   1HH1  ARG  20          1HH1      ARG  20 -24.184  -9.744   5.726
  876   2HH1  ARG  20          2HH1      ARG  20 -25.037  -8.239   5.809
  877   1HH2  ARG  20          1HH2      ARG  20 -22.186  -6.342   6.327
  878   2HH2  ARG  20          2HH2      ARG  20 -23.908  -6.317   6.148
  879    H    GLU  21           H        GLU  21 -18.417 -12.652   4.085
  880    HA   GLU  21           HA       GLU  21 -19.247 -15.469   3.774
  881   1HB   GLU  21          1HB       GLU  21 -20.071 -13.242   1.882
  882   2HB   GLU  21          2HB       GLU  21 -19.967 -14.915   1.340
  883   1HG   GLU  21          1HG       GLU  21 -22.230 -14.669   1.963
  884   2HG   GLU  21          2HG       GLU  21 -21.505 -15.459   3.360
  885    H    GLY  22           H        GLY  22 -17.572 -12.703   2.224
  886   1HA   GLY  22          1HA       GLY  22 -15.611 -12.697   0.919
  887   2HA   GLY  22          2HA       GLY  22 -15.009 -13.721   2.219
  888    H    ASP  23           H        ASP  23 -17.677 -15.000   0.459
  889    HA   ASP  23           HA       ASP  23 -16.402 -17.375  -0.300
  890   1HB   ASP  23          1HB       ASP  23 -18.622 -15.917  -1.771
  891   2HB   ASP  23          2HB       ASP  23 -18.175 -17.603  -2.038
  892    H    LYS  24           H        LYS  24 -16.801 -14.413  -2.271
  893    HA   LYS  24           HA       LYS  24 -14.879 -15.479  -4.256
  894   1HB   LYS  24          1HB       LYS  24 -16.164 -12.736  -4.256
  895   2HB   LYS  24          2HB       LYS  24 -15.504 -13.628  -5.628
  896   1HG   LYS  24          1HG       LYS  24 -17.275 -15.361  -5.310
  897   2HG   LYS  24          2HG       LYS  24 -17.956 -14.386  -4.011
  898   1HD   LYS  24          1HD       LYS  24 -19.261 -13.658  -5.797
  899   2HD   LYS  24          2HD       LYS  24 -17.956 -12.475  -5.863
  900   1HE   LYS  24          1HE       LYS  24 -18.319 -13.307  -8.106
  901   2HE   LYS  24          2HE       LYS  24 -16.792 -13.974  -7.531
  902   1HZ   LYS  24          1HZ       LYS  24 -17.974 -16.002  -6.905
  903   2HZ   LYS  24          2HZ       LYS  24 -19.419 -15.359  -7.516
  904   3HZ   LYS  24          3HZ       LYS  24 -18.124 -15.682  -8.567
  905    H    HIS  25           H        HIS  25 -12.816 -14.540  -4.574
  906    HA   HIS  25           HA       HIS  25 -11.819 -12.854  -2.316
  907   1HB   HIS  25          1HB       HIS  25 -10.394 -14.504  -4.430
  908   2HB   HIS  25          2HB       HIS  25  -9.560 -13.474  -3.266
  909    HD1  HIS  25           HD1      HIS  25 -10.279 -16.867  -3.647
  910    HD2  HIS  25           HD2      HIS  25 -10.836 -14.234  -0.463
  911    HE1  HIS  25           HE1      HIS  25 -10.490 -18.294  -1.565
  912    H    LYS  26           H        LYS  26 -13.489 -11.695  -4.295
  913    HA   LYS  26           HA       LYS  26 -11.581  -9.773  -5.551
  914   1HB   LYS  26          1HB       LYS  26 -14.080 -10.898  -6.849
  915   2HB   LYS  26          2HB       LYS  26 -13.022  -9.669  -7.542
  916   1HG   LYS  26          1HG       LYS  26 -11.124 -11.363  -7.294
  917   2HG   LYS  26          2HG       LYS  26 -12.373 -12.566  -6.972
  918   1HD   LYS  26          1HD       LYS  26 -13.422 -12.106  -9.132
  919   2HD   LYS  26          2HD       LYS  26 -12.255 -10.823  -9.451
  920   1HE   LYS  26          1HE       LYS  26 -10.468 -12.344  -9.696
  921   2HE   LYS  26          2HE       LYS  26 -11.339 -13.642  -8.880
  922   1HZ   LYS  26          1HZ       LYS  26 -12.479 -12.515 -11.333
  923   2HZ   LYS  26          2HZ       LYS  26 -11.155 -13.571 -11.470
  924   3HZ   LYS  26          3HZ       LYS  26 -12.586 -14.092 -10.717
  925    H    LEU  27           H        LEU  27 -12.488  -7.605  -5.761
  926    HA   LEU  27           HA       LEU  27 -14.971  -7.143  -4.129
  927   1HB   LEU  27          1HB       LEU  27 -12.593  -6.455  -3.185
  928   2HB   LEU  27          2HB       LEU  27 -12.751  -5.109  -4.308
  929    HG   LEU  27           HG       LEU  27 -15.144  -4.837  -3.213
  930   1HD1  LEU  27          1HD1      LEU  27 -13.606  -6.388  -1.103
  931   2HD1  LEU  27          2HD1      LEU  27 -15.057  -5.445  -0.771
  932   3HD1  LEU  27          3HD1      LEU  27 -15.142  -6.842  -1.840
  933   1HD2  LEU  27          1HD2      LEU  27 -12.575  -4.099  -1.774
  934   2HD2  LEU  27          2HD2      LEU  27 -13.362  -3.165  -3.045
  935   3HD2  LEU  27          3HD2      LEU  27 -14.147  -3.356  -1.477
  936    H    LYS  28           H        LYS  28 -16.451  -5.681  -5.011
  937    HA   LYS  28           HA       LYS  28 -15.963  -4.961  -7.830
  938   1HB   LYS  28          1HB       LYS  28 -18.434  -4.631  -6.096
  939   2HB   LYS  28          2HB       LYS  28 -18.358  -4.308  -7.829
  940   1HG   LYS  28          1HG       LYS  28 -17.557  -6.705  -8.123
  941   2HG   LYS  28          2HG       LYS  28 -17.975  -6.969  -6.433
  942   1HD   LYS  28          1HD       LYS  28 -19.971  -5.864  -8.423
  943   2HD   LYS  28          2HD       LYS  28 -19.761  -7.594  -8.172
  944   1HE   LYS  28          1HE       LYS  28 -20.568  -5.550  -6.082
  945   2HE   LYS  28          2HE       LYS  28 -21.579  -6.823  -6.760
  946   1HZ   LYS  28          1HZ       LYS  28 -19.964  -8.447  -5.863
  947   2HZ   LYS  28          2HZ       LYS  28 -19.161  -7.172  -5.078
  948   3HZ   LYS  28          3HZ       LYS  28 -20.761  -7.549  -4.660
  949    H    LYS  29           H        LYS  29 -16.044  -2.772  -8.593
  950    HA   LYS  29           HA       LYS  29 -14.787  -0.802  -7.014
  951   1HB   LYS  29          1HB       LYS  29 -15.321   0.736  -8.786
  952   2HB   LYS  29          2HB       LYS  29 -15.037  -0.836  -9.531
  953   1HG   LYS  29          1HG       LYS  29 -17.595  -1.188  -9.308
  954   2HG   LYS  29          2HG       LYS  29 -17.672   0.552  -9.033
  955   1HD   LYS  29          1HD       LYS  29 -16.248   0.710 -11.223
  956   2HD   LYS  29          2HD       LYS  29 -16.806  -0.939 -11.502
  957   1HE   LYS  29          1HE       LYS  29 -18.489   1.553 -11.201
  958   2HE   LYS  29          2HE       LYS  29 -18.389   0.477 -12.595
  959   1HZ   LYS  29          1HZ       LYS  29 -19.411  -0.307  -9.919
  960   2HZ   LYS  29          2HZ       LYS  29 -20.388   0.105 -11.243
  961   3HZ   LYS  29          3HZ       LYS  29 -19.396  -1.272 -11.317
  962    H    SER  30           H        SER  30 -18.250  -1.270  -7.654
  963    HA   SER  30           HA       SER  30 -19.253   1.048  -6.423
  964   1HB   SER  30          1HB       SER  30 -21.355  -0.103  -6.269
  965   2HB   SER  30          2HB       SER  30 -20.559  -0.684  -7.729
  966    HG   SER  30           HG       SER  30 -21.498  -2.208  -5.978
  967    H    GLU  31           H        GLU  31 -18.294  -2.021  -4.928
  968    HA   GLU  31           HA       GLU  31 -19.207  -1.079  -2.311
  969   1HB   GLU  31          1HB       GLU  31 -17.528  -3.520  -3.010
  970   2HB   GLU  31          2HB       GLU  31 -18.239  -3.195  -1.429
  971   1HG   GLU  31          1HG       GLU  31 -20.496  -3.198  -2.456
  972   2HG   GLU  31          2HG       GLU  31 -19.772  -3.578  -4.018
  973    H    LEU  32           H        LEU  32 -16.228  -1.267  -4.139
  974    HA   LEU  32           HA       LEU  32 -14.408  -0.670  -2.004
  975   1HB   LEU  32          1HB       LEU  32 -13.993  -1.348  -4.554
  976   2HB   LEU  32          2HB       LEU  32 -13.953   0.397  -4.791
  977    HG   LEU  32           HG       LEU  32 -12.236  -1.131  -2.807
  978   1HD1  LEU  32          1HD1      LEU  32 -11.631  -1.600  -5.154
  979   2HD1  LEU  32          2HD1      LEU  32 -11.534   0.132  -5.475
  980   3HD1  LEU  32          3HD1      LEU  32 -10.392  -0.624  -4.364
  981   1HD2  LEU  32          1HD2      LEU  32 -12.542   1.785  -3.518
  982   2HD2  LEU  32          2HD2      LEU  32 -12.419   1.037  -1.926
  983   3HD2  LEU  32          3HD2      LEU  32 -10.989   1.179  -2.942
  984    H    LYS  33           H        LYS  33 -16.185   1.487  -4.283
  985    HA   LYS  33           HA       LYS  33 -15.141   3.902  -3.359
  986   1HB   LYS  33          1HB       LYS  33 -16.782   3.640  -5.250
  987   2HB   LYS  33          2HB       LYS  33 -18.057   3.427  -4.050
  988   1HG   LYS  33          1HG       LYS  33 -17.485   5.650  -3.087
  989   2HG   LYS  33          2HG       LYS  33 -16.288   5.869  -4.364
  990   1HD   LYS  33          1HD       LYS  33 -17.950   5.918  -6.064
  991   2HD   LYS  33          2HD       LYS  33 -19.184   5.269  -4.984
  992   1HE   LYS  33          1HE       LYS  33 -19.337   7.769  -5.420
  993   2HE   LYS  33          2HE       LYS  33 -19.276   7.302  -3.720
  994   1HZ   LYS  33          1HZ       LYS  33 -16.727   7.781  -5.047
  995   2HZ   LYS  33          2HZ       LYS  33 -17.696   9.144  -4.748
  996   3HZ   LYS  33          3HZ       LYS  33 -17.211   8.144  -3.463
  997    H    GLU  34           H        GLU  34 -18.132   2.321  -2.199
  998    HA   GLU  34           HA       GLU  34 -18.687   3.988  -0.021
  999   1HB   GLU  34          1HB       GLU  34 -18.970   0.973  -0.210
 1000   2HB   GLU  34          2HB       GLU  34 -19.683   1.948   1.076
 1001   1HG   GLU  34          1HG       GLU  34 -21.006   3.199  -0.531
 1002   2HG   GLU  34          2HG       GLU  34 -20.209   2.384  -1.877
 1003    H    LEU  35           H        LEU  35 -16.267   1.400  -0.232
 1004    HA   LEU  35           HA       LEU  35 -15.539   1.486   2.566
 1005   1HB   LEU  35          1HB       LEU  35 -14.976  -0.428   1.067
 1006   2HB   LEU  35          2HB       LEU  35 -13.865   0.615   0.187
 1007    HG   LEU  35           HG       LEU  35 -12.573   0.980   2.274
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.770  -0.743   3.397
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.156  -0.858   4.097
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.004   0.685   4.093
 1011   1HD2  LEU  35          1HD2      LEU  35 -13.046  -1.904   1.461
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.876  -0.789   0.755
 1013   3HD2  LEU  35          3HD2      LEU  35 -11.667  -1.353   2.413
 1014    H    ILE  36           H        ILE  36 -14.344   3.242  -0.306
 1015    HA   ILE  36           HA       ILE  36 -12.128   4.543   0.941
 1016    HB   ILE  36           HB       ILE  36 -13.997   5.382  -1.284
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.102   4.467  -1.288
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.470   3.399  -1.594
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.571   6.753  -0.104
 1020   2HG2  ILE  36          2HG2      ILE  36 -12.066   7.034  -1.772
 1021   3HG2  ILE  36          3HG2      ILE  36 -13.152   7.447  -0.448
 1022   1HD1  ILE  36          1HD1      ILE  36 -13.130   5.099  -3.435
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.484   5.711  -3.263
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.757   4.039  -3.753
 1025    H    ASN  37           H        ASN  37 -15.575   5.415   0.748
 1026    HA   ASN  37           HA       ASN  37 -15.416   7.958   1.949
 1027   1HB   ASN  37          1HB       ASN  37 -17.657   5.929   2.123
 1028   2HB   ASN  37          2HB       ASN  37 -17.807   7.648   2.490
 1029   1HD2  ASN  37          2HD2      ASN  37 -16.565   8.965   0.476
 1030   2HD2  ASN  37          1HD2      ASN  37 -17.187   8.532  -1.043
 1031    H    ASN  38           H        ASN  38 -15.829   4.765   3.496
 1032    HA   ASN  38           HA       ASN  38 -15.723   6.051   6.185
 1033   1HB   ASN  38          1HB       ASN  38 -16.302   3.186   5.396
 1034   2HB   ASN  38          2HB       ASN  38 -16.454   3.868   7.016
 1035   1HD2  ASN  38          2HD2      ASN  38 -18.749   3.723   7.233
 1036   2HD2  ASN  38          1HD2      ASN  38 -19.829   4.558   6.224
 1037    H    GLU  39           H        GLU  39 -13.442   4.933   4.058
 1038    HA   GLU  39           HA       GLU  39 -11.749   3.747   6.251
 1039   1HB   GLU  39          1HB       GLU  39 -12.300   2.292   4.249
 1040   2HB   GLU  39          2HB       GLU  39 -11.357   3.415   3.271
 1041   1HG   GLU  39          1HG       GLU  39  -9.832   1.692   3.871
 1042   2HG   GLU  39          2HG       GLU  39  -9.453   3.028   4.957
 1043    H    LEU  40           H        LEU  40 -11.879   6.181   3.697
 1044    HA   LEU  40           HA       LEU  40  -9.222   7.227   4.652
 1045   1HB   LEU  40          1HB       LEU  40 -10.439   7.539   1.892
 1046   2HB   LEU  40          2HB       LEU  40  -8.849   8.098   2.410
 1047    HG   LEU  40           HG       LEU  40  -9.756   5.201   2.327
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.029   6.889   0.509
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.891   5.131   0.548
 1050   3HD1  LEU  40          3HD1      LEU  40  -9.413   5.885   0.080
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.238   6.574   3.272
 1052   2HD2  LEU  40          2HD2      LEU  40  -8.144   5.270   4.039
 1053   3HD2  LEU  40          3HD2      LEU  40  -7.156   4.936   2.622
 1054    H    SER  41           H        SER  41 -11.656   7.915   5.915
 1055    HA   SER  41           HA       SER  41 -12.714  10.393   4.843
 1056   1HB   SER  41          1HB       SER  41 -13.899  10.566   6.952
 1057   2HB   SER  41          2HB       SER  41 -13.954   8.888   6.421
 1058    HG   SER  41           HG       SER  41 -11.734   9.229   7.823
 1059    H    HIS  42           H        HIS  42 -10.115   9.572   7.108
 1060    HA   HIS  42           HA       HIS  42  -9.761  12.225   8.147
 1061   1HB   HIS  42          1HB       HIS  42  -8.806  10.040   9.079
 1062   2HB   HIS  42          2HB       HIS  42  -7.573  10.162   7.824
 1063    HD1  HIS  42           HD1      HIS  42  -5.504  11.180   8.752
 1064    HD2  HIS  42           HD2      HIS  42  -8.920  12.879  10.431
 1065    HE1  HIS  42           HE1      HIS  42  -4.701  12.969  10.354
 1066    H    PHE  43           H        PHE  43  -8.029  10.472   5.542
 1067    HA   PHE  43           HA       PHE  43  -6.398  12.720   4.814
 1068   1HB   PHE  43          1HB       PHE  43  -7.165  10.122   3.503
 1069   2HB   PHE  43          2HB       PHE  43  -6.368  11.354   2.527
 1070    HD1  PHE  43           HD1      PHE  43  -6.017   9.959   6.007
 1071    HD2  PHE  43           HD2      PHE  43  -4.049  11.125   2.369
 1072    HE1  PHE  43           HE1      PHE  43  -3.830   9.312   6.981
 1073    HE2  PHE  43           HE2      PHE  43  -1.865  10.477   3.344
 1074    HZ   PHE  43           HZ       PHE  43  -1.754   9.572   5.649
 1075    H    LEU  44           H        LEU  44  -9.664  11.757   3.957
 1076    HA   LEU  44           HA       LEU  44 -10.087  13.205   1.613
 1077   1HB   LEU  44          1HB       LEU  44 -11.706  11.797   3.263
 1078   2HB   LEU  44          2HB       LEU  44 -12.221  13.418   3.707
 1079    HG   LEU  44           HG       LEU  44 -13.647  12.615   1.918
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.736  15.023   1.926
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.721  14.510   0.577
 1082   3HD1  LEU  44          3HD1      LEU  44 -13.475  14.444   0.434
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.585  11.094   1.046
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.941  11.532   0.012
 1085   3HD2  LEU  44          3HD2      LEU  44 -11.431  12.432  -0.092
 1086    H    GLU  45           H        GLU  45  -9.565  14.431   4.840
 1087    HA   GLU  45           HA       GLU  45 -10.472  17.137   4.161
 1088   1HB   GLU  45          1HB       GLU  45 -10.549  16.105   6.497
 1089   2HB   GLU  45          2HB       GLU  45  -8.800  16.336   6.547
 1090   1HG   GLU  45          1HG       GLU  45  -9.259  18.781   5.922
 1091   2HG   GLU  45          2HG       GLU  45 -10.949  18.449   6.305
 1092    H    GLU  46           H        GLU  46  -7.395  15.418   4.489
 1093    HA   GLU  46           HA       GLU  46  -5.867  17.868   3.862
 1094   1HB   GLU  46          1HB       GLU  46  -5.051  15.004   4.411
 1095   2HB   GLU  46          2HB       GLU  46  -3.902  16.280   4.006
 1096   1HG   GLU  46          1HG       GLU  46  -4.740  17.606   5.943
 1097   2HG   GLU  46          2HG       GLU  46  -5.796  16.261   6.374
 1098    H    ILE  47           H        ILE  47  -7.406  17.597   1.729
 1099    HA   ILE  47           HA       ILE  47  -5.747  16.203  -0.359
 1100    HB   ILE  47           HB       ILE  47  -8.677  16.967  -0.520
 1101   1HG1  ILE  47          1HG1      ILE  47  -8.445  15.242   1.161
 1102   2HG1  ILE  47          2HG1      ILE  47  -9.076  14.497  -0.304
 1103   1HG2  ILE  47          1HG2      ILE  47  -7.488  16.814  -2.679
 1104   2HG2  ILE  47          2HG2      ILE  47  -6.946  15.188  -2.262
 1105   3HG2  ILE  47          3HG2      ILE  47  -8.663  15.511  -2.502
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.535  14.035  -0.827
 1107   2HD1  ILE  47          2HD1      ILE  47  -6.336  14.270   0.908
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.394  12.997   0.308
 1109    H    LYS  48           H        LYS  48  -4.465  17.798  -1.227
 1110    HA   LYS  48           HA       LYS  48  -5.549  20.538  -1.511
 1111   1HB   LYS  48          1HB       LYS  48  -2.824  19.533  -2.373
 1112   2HB   LYS  48          2HB       LYS  48  -3.306  21.199  -2.055
 1113   1HG   LYS  48          1HG       LYS  48  -3.071  18.956  -0.028
 1114   2HG   LYS  48          2HG       LYS  48  -2.053  20.391  -0.143
 1115   1HD   LYS  48          1HD       LYS  48  -4.265  21.726   0.153
 1116   2HD   LYS  48          2HD       LYS  48  -4.938  20.198   0.722
 1117   1HE   LYS  48          1HE       LYS  48  -3.157  20.050   2.431
 1118   2HE   LYS  48          2HE       LYS  48  -2.499  21.588   1.871
 1119   1HZ   LYS  48          1HZ       LYS  48  -5.181  22.036   2.291
 1120   2HZ   LYS  48          2HZ       LYS  48  -4.680  21.105   3.621
 1121   3HZ   LYS  48          3HZ       LYS  48  -3.894  22.565   3.266
 1122    H    GLU  49           H        GLU  49  -4.385  17.864  -3.566
 1123    HA   GLU  49           HA       GLU  49  -5.106  19.371  -6.007
 1124   1HB   GLU  49          1HB       GLU  49  -4.171  16.498  -5.852
 1125   2HB   GLU  49          2HB       GLU  49  -4.054  17.608  -7.219
 1126   1HG   GLU  49          1HG       GLU  49  -2.588  17.872  -4.576
 1127   2HG   GLU  49          2HG       GLU  49  -1.872  17.413  -6.121
 1128    H    GLN  50           H        GLN  50  -7.448  19.295  -4.989
 1129    HA   GLN  50           HA       GLN  50  -9.022  17.042  -4.763
 1130   1HB   GLN  50          1HB       GLN  50  -9.939  19.242  -4.353
 1131   2HB   GLN  50          2HB       GLN  50  -9.729  19.696  -6.042
 1132   1HG   GLN  50          1HG       GLN  50 -12.091  19.065  -5.444
 1133   2HG   GLN  50          2HG       GLN  50 -11.411  18.096  -6.748
 1134   1HE2  GLN  50          2HE2      GLN  50 -11.752  15.887  -6.480
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.947  15.102  -4.988
 1136    H    GLU  51           H        GLU  51  -7.570  18.281  -7.671
 1137    HA   GLU  51           HA       GLU  51  -9.360  16.904  -9.502
 1138   1HB   GLU  51          1HB       GLU  51  -6.635  18.180  -9.850
 1139   2HB   GLU  51          2HB       GLU  51  -7.467  17.362 -11.173
 1140   1HG   GLU  51          1HG       GLU  51  -8.746  19.575  -9.553
 1141   2HG   GLU  51          2HG       GLU  51  -7.846  19.876 -11.040
 1142    H    VAL  52           H        VAL  52  -6.581  15.901  -7.658
 1143    HA   VAL  52           HA       VAL  52  -6.019  13.560  -9.340
 1144    HB   VAL  52           HB       VAL  52  -5.288  14.231  -6.469
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.535  11.907  -8.259
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.605  12.352  -6.828
 1147   3HG1  VAL  52          3HG1      VAL  52  -5.283  11.836  -6.664
 1148   1HG2  VAL  52          1HG2      VAL  52  -4.304  15.599  -8.395
 1149   2HG2  VAL  52          2HG2      VAL  52  -3.139  14.806  -7.335
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.511  14.112  -8.913
 1151    H    VAL  53           H        VAL  53  -7.736  14.133  -6.230
 1152    HA   VAL  53           HA       VAL  53  -8.613  11.426  -5.958
 1153    HB   VAL  53           HB       VAL  53  -9.836  14.018  -4.962
 1154   1HG1  VAL  53          1HG1      VAL  53 -10.474  11.119  -4.375
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.921  12.428  -3.280
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.579  12.383  -4.916
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.966  11.962  -3.753
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.642  13.673  -4.031
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.802  13.185  -2.795
 1160    H    ASP  54           H        ASP  54  -9.914  14.203  -7.707
 1161    HA   ASP  54           HA       ASP  54 -12.482  13.177  -8.304
 1162   1HB   ASP  54          1HB       ASP  54 -10.642  14.988  -9.882
 1163   2HB   ASP  54          2HB       ASP  54 -12.291  14.624 -10.390
 1164    H    LYS  55           H        LYS  55  -9.373  12.727 -10.009
 1165    HA   LYS  55           HA       LYS  55 -10.538  11.102 -12.094
 1166   1HB   LYS  55          1HB       LYS  55  -7.682  11.408 -11.125
 1167   2HB   LYS  55          2HB       LYS  55  -8.130  10.428 -12.520
 1168   1HG   LYS  55          1HG       LYS  55  -9.232  12.472 -13.505
 1169   2HG   LYS  55          2HG       LYS  55  -8.547  13.414 -12.184
 1170   1HD   LYS  55          1HD       LYS  55  -6.742  11.683 -13.878
 1171   2HD   LYS  55          2HD       LYS  55  -7.251  13.262 -14.469
 1172   1HE   LYS  55          1HE       LYS  55  -6.003  12.884 -11.737
 1173   2HE   LYS  55          2HE       LYS  55  -5.051  13.224 -13.181
 1174   1HZ   LYS  55          1HZ       LYS  55  -7.040  15.057 -13.298
 1175   2HZ   LYS  55          2HZ       LYS  55  -6.718  14.976 -11.635
 1176   3HZ   LYS  55          3HZ       LYS  55  -5.467  15.347 -12.723
 1177    H    VAL  56           H        VAL  56  -9.423  10.391  -8.849
 1178    HA   VAL  56           HA       VAL  56  -9.115   7.533  -9.211
 1179    HB   VAL  56           HB       VAL  56  -9.861   9.170  -6.768
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.041   6.278  -7.135
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.959   7.107  -5.581
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.514   6.893  -6.384
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.609   9.588  -7.944
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.536   9.158  -6.236
 1185   3HG2  VAL  56          3HG2      VAL  56  -7.181   7.945  -7.465
 1186    H    MET  57           H        MET  57 -11.786   9.459  -7.785
 1187    HA   MET  57           HA       MET  57 -13.658   7.375  -7.608
 1188   1HB   MET  57          1HB       MET  57 -13.901  10.353  -7.997
 1189   2HB   MET  57          2HB       MET  57 -15.353   9.352  -8.024
 1190   1HG   MET  57          1HG       MET  57 -14.809  10.274  -5.749
 1191   2HG   MET  57          2HG       MET  57 -14.891   8.513  -5.797
 1192   1HE   MET  57          1HE       MET  57 -13.730   8.601  -3.495
 1193   2HE   MET  57          2HE       MET  57 -12.127   9.258  -3.175
 1194   3HE   MET  57          3HE       MET  57 -13.463  10.349  -3.533
 1195    H    GLU  58           H        GLU  58 -12.537   9.091 -10.443
 1196    HA   GLU  58           HA       GLU  58 -14.723   8.004 -12.120
 1197   1HB   GLU  58          1HB       GLU  58 -13.698  10.329 -12.484
 1198   2HB   GLU  58          2HB       GLU  58 -12.257   9.493 -13.066
 1199   1HG   GLU  58          1HG       GLU  58 -13.844   8.234 -14.661
 1200   2HG   GLU  58          2HG       GLU  58 -15.039   9.464 -14.246
 1201    H    THR  59           H        THR  59 -11.267   7.387 -11.555
 1202    HA   THR  59           HA       THR  59 -11.106   5.467 -13.720
 1203    HB   THR  59           HB       THR  59  -9.402   5.285 -11.231
 1204    HG1  THR  59           HG1      THR  59  -8.566   7.161 -11.608
 1205   1HG2  THR  59          1HG2      THR  59  -9.173   3.676 -13.161
 1206   2HG2  THR  59          2HG2      THR  59  -8.706   5.044 -14.169
 1207   3HG2  THR  59          3HG2      THR  59  -7.702   4.578 -12.798
 1208    H    LEU  60           H        LEU  60 -11.690   5.080 -10.186
 1209    HA   LEU  60           HA       LEU  60 -12.086   2.234 -10.290
 1210   1HB   LEU  60          1HB       LEU  60 -13.046   4.466  -8.505
 1211   2HB   LEU  60          2HB       LEU  60 -13.770   2.866  -8.345
 1212    HG   LEU  60           HG       LEU  60 -11.465   1.910  -8.079
 1213   1HD1  LEU  60          1HD1      LEU  60 -10.756   4.848  -8.169
 1214   2HD1  LEU  60          2HD1      LEU  60  -9.700   3.644  -7.433
 1215   3HD1  LEU  60          3HD1      LEU  60 -10.091   3.542  -9.149
 1216   1HD2  LEU  60          1HD2      LEU  60 -12.973   2.617  -6.157
 1217   2HD2  LEU  60          2HD2      LEU  60 -11.251   2.553  -5.778
 1218   3HD2  LEU  60          3HD2      LEU  60 -12.031   4.107  -6.076
 1219    H    ASP  61           H        ASP  61 -14.512   4.879 -10.493
 1220    HA   ASP  61           HA       ASP  61 -16.744   3.299 -11.093
 1221   1HB   ASP  61          1HB       ASP  61 -15.969   6.018 -12.187
 1222   2HB   ASP  61          2HB       ASP  61 -17.559   5.291 -12.416
 1223    H    GLU  62           H        GLU  62 -13.962   4.022 -13.068
 1224    HA   GLU  62           HA       GLU  62 -15.253   2.825 -15.477
 1225   1HB   GLU  62          1HB       GLU  62 -12.643   4.224 -15.008
 1226   2HB   GLU  62          2HB       GLU  62 -13.071   3.486 -16.544
 1227   1HG   GLU  62          1HG       GLU  62 -14.854   5.532 -15.211
 1228   2HG   GLU  62          2HG       GLU  62 -13.558   6.009 -16.308
 1229    H    ASP  63           H        ASP  63 -14.761   1.228 -13.313
 1230    HA   ASP  63           HA       ASP  63 -12.472  -0.317 -13.037
 1231   1HB   ASP  63          1HB       ASP  63 -14.511  -0.760 -11.792
 1232   2HB   ASP  63          2HB       ASP  63 -15.322  -1.298 -13.263
 1233    H    GLY  64           H        GLY  64 -14.890  -0.475 -15.618
 1234   1HA   GLY  64          1HA       GLY  64 -14.905  -1.589 -17.666
 1235   2HA   GLY  64          2HA       GLY  64 -13.189  -1.177 -17.683
 1236    H    ASP  65           H        ASP  65 -13.429  -3.110 -15.018
 1237    HA   ASP  65           HA       ASP  65 -12.807  -5.558 -16.618
 1238   1HB   ASP  65          1HB       ASP  65 -11.049  -4.514 -15.104
 1239   2HB   ASP  65          2HB       ASP  65 -12.037  -5.054 -13.745
 1240    H    GLY  66           H        GLY  66 -15.339  -4.408 -14.513
 1241   1HA   GLY  66          1HA       GLY  66 -17.226  -5.610 -13.834
 1242   2HA   GLY  66          2HA       GLY  66 -16.460  -7.073 -14.447
 1243    H    GLU  67           H        GLU  67 -13.995  -6.581 -12.789
 1244    HA   GLU  67           HA       GLU  67 -15.035  -6.741 -10.020
 1245   1HB   GLU  67          1HB       GLU  67 -13.549  -9.025 -11.362
 1246   2HB   GLU  67          2HB       GLU  67 -13.796  -8.902  -9.624
 1247   1HG   GLU  67          1HG       GLU  67 -15.600 -10.249 -10.254
 1248   2HG   GLU  67          2HG       GLU  67 -16.338  -8.651 -10.262
 1249    H    CYS  68           H        CYS  68 -13.585  -5.843  -8.594
 1250    HA   CYS  68           HA       CYS  68 -10.834  -5.231  -9.617
 1251   1HB   CYS  68          1HB       CYS  68 -12.343  -3.992  -7.295
 1252   2HB   CYS  68          2HB       CYS  68 -10.790  -3.459  -7.937
 1253    HG   CYS  68           HG       CYS  68 -11.932  -2.406  -9.908
 1254    H    ASP  69           H        ASP  69  -9.143  -6.297  -8.691
 1255    HA   ASP  69           HA       ASP  69  -9.668  -8.146  -6.460
 1256   1HB   ASP  69          1HB       ASP  69  -7.059  -7.592  -7.897
 1257   2HB   ASP  69          2HB       ASP  69  -7.441  -8.991  -6.893
 1258    H    PHE  70           H        PHE  70  -7.422  -8.200  -4.980
 1259    HA   PHE  70           HA       PHE  70  -7.645  -5.789  -3.356
 1260   1HB   PHE  70          1HB       PHE  70  -7.221  -8.115  -2.434
 1261   2HB   PHE  70          2HB       PHE  70  -5.611  -8.040  -3.142
 1262    HD1  PHE  70           HD1      PHE  70  -4.075  -6.075  -2.442
 1263    HD2  PHE  70           HD2      PHE  70  -7.639  -7.181  -0.311
 1264    HE1  PHE  70           HE1      PHE  70  -3.257  -4.862  -0.441
 1265    HE2  PHE  70           HE2      PHE  70  -6.816  -5.969   1.689
 1266    HZ   PHE  70           HZ       PHE  70  -4.628  -4.808   1.624
 1267    H    GLN  71           H        GLN  71  -5.265  -7.087  -5.642
 1268    HA   GLN  71           HA       GLN  71  -3.159  -5.281  -5.125
 1269   1HB   GLN  71          1HB       GLN  71  -3.135  -7.213  -6.771
 1270   2HB   GLN  71          2HB       GLN  71  -4.029  -6.181  -7.888
 1271   1HG   GLN  71          1HG       GLN  71  -2.186  -4.478  -7.672
 1272   2HG   GLN  71          2HG       GLN  71  -1.272  -5.665  -6.741
 1273   1HE2  GLN  71          2HE2      GLN  71   0.386  -6.066  -8.312
 1274   2HE2  GLN  71          1HE2      GLN  71   0.067  -6.767  -9.824
 1275    H    GLU  72           H        GLU  72  -6.140  -4.849  -6.997
 1276    HA   GLU  72           HA       GLU  72  -5.432  -2.191  -7.935
 1277   1HB   GLU  72          1HB       GLU  72  -8.245  -3.263  -7.651
 1278   2HB   GLU  72          2HB       GLU  72  -7.639  -2.091  -8.821
 1279   1HG   GLU  72          1HG       GLU  72  -6.141  -3.929  -9.726
 1280   2HG   GLU  72          2HG       GLU  72  -7.040  -5.056  -8.709
 1281    H    PHE  73           H        PHE  73  -6.816  -3.464  -5.018
 1282    HA   PHE  73           HA       PHE  73  -7.859  -0.859  -4.072
 1283   1HB   PHE  73          1HB       PHE  73  -8.917  -2.876  -3.183
 1284   2HB   PHE  73          2HB       PHE  73  -7.353  -3.525  -2.695
 1285    HD1  PHE  73           HD1      PHE  73  -9.751  -0.729  -2.088
 1286    HD2  PHE  73           HD2      PHE  73  -6.395  -2.959  -0.597
 1287    HE1  PHE  73           HE1      PHE  73  -9.968   0.408   0.105
 1288    HE2  PHE  73           HE2      PHE  73  -6.614  -1.822   1.596
 1289    HZ   PHE  73           HZ       PHE  73  -8.402  -0.140   1.949
 1290    H    MET  74           H        MET  74  -4.861  -2.713  -3.657
 1291    HA   MET  74           HA       MET  74  -3.833  -0.773  -1.756
 1292   1HB   MET  74          1HB       MET  74  -2.976  -3.217  -2.338
 1293   2HB   MET  74          2HB       MET  74  -2.014  -2.376  -3.551
 1294   1HG   MET  74          1HG       MET  74  -0.595  -2.414  -1.672
 1295   2HG   MET  74          2HG       MET  74  -1.318  -0.809  -1.589
 1296   1HE   MET  74          1HE       MET  74  -1.283  -0.116   0.652
 1297   2HE   MET  74          2HE       MET  74  -3.005  -0.017   0.294
 1298   3HE   MET  74          3HE       MET  74  -2.472  -0.641   1.852
 1299    H    ALA  75           H        ALA  75  -3.192  -1.192  -5.316
 1300    HA   ALA  75           HA       ALA  75  -1.604   1.145  -5.580
 1301   1HB   ALA  75          1HB       ALA  75  -1.880  -0.597  -7.327
 1302   2HB   ALA  75          2HB       ALA  75  -3.538  -0.050  -7.580
 1303   3HB   ALA  75          3HB       ALA  75  -2.189   1.026  -7.944
 1304    H    PHE  76           H        PHE  76  -5.155   0.887  -6.159
 1305    HA   PHE  76           HA       PHE  76  -5.402   3.684  -6.687
 1306   1HB   PHE  76          1HB       PHE  76  -7.352   1.534  -5.895
 1307   2HB   PHE  76          2HB       PHE  76  -7.886   3.212  -5.850
 1308    HD1  PHE  76           HD1      PHE  76  -7.004   4.619  -8.036
 1309    HD2  PHE  76           HD2      PHE  76  -7.806   0.399  -7.898
 1310    HE1  PHE  76           HE1      PHE  76  -7.303   4.591 -10.491
 1311    HE2  PHE  76           HE2      PHE  76  -8.110   0.377 -10.354
 1312    HZ   PHE  76           HZ       PHE  76  -7.858   2.472 -11.651
 1313    H    VAL  77           H        VAL  77  -5.411   1.884  -3.671
 1314    HA   VAL  77           HA       VAL  77  -6.323   4.078  -2.022
 1315    HB   VAL  77           HB       VAL  77  -4.783   1.540  -1.440
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.556   3.785   0.434
 1317   2HG1  VAL  77          2HG1      VAL  77  -5.302   2.136   1.005
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.979   3.019   0.245
 1319   1HG2  VAL  77          1HG2      VAL  77  -7.352   1.710  -2.011
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.830   0.715  -0.655
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.490   2.323  -0.363
 1322    H    SER  78           H        SER  78  -3.164   3.054  -3.224
 1323    HA   SER  78           HA       SER  78  -1.581   4.771  -1.557
 1324   1HB   SER  78          1HB       SER  78  -0.772   2.843  -3.034
 1325   2HB   SER  78          2HB       SER  78  -0.896   3.960  -4.389
 1326    HG   SER  78           HG       SER  78   1.097   4.357  -3.725
 1327    H    MET  79           H        MET  79  -2.917   5.252  -4.862
 1328    HA   MET  79           HA       MET  79  -1.828   7.795  -5.343
 1329   1HB   MET  79          1HB       MET  79  -4.451   6.547  -6.182
 1330   2HB   MET  79          2HB       MET  79  -3.933   8.131  -6.760
 1331   1HG   MET  79          1HG       MET  79  -2.097   5.748  -6.983
 1332   2HG   MET  79          2HG       MET  79  -3.344   6.041  -8.196
 1333   1HE   MET  79          1HE       MET  79  -3.810   8.388  -9.087
 1334   2HE   MET  79          2HE       MET  79  -2.502   9.187  -9.957
 1335   3HE   MET  79          3HE       MET  79  -2.867   7.496 -10.289
 1336    H    VAL  80           H        VAL  80  -5.040   7.083  -3.937
 1337    HA   VAL  80           HA       VAL  80  -5.781   9.753  -3.428
 1338    HB   VAL  80           HB       VAL  80  -6.396   7.289  -1.762
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.559  10.084  -1.775
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.413   8.699  -1.095
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.871   9.208  -0.407
 1342   1HG2  VAL  80          1HG2      VAL  80  -7.923   8.699  -3.974
 1343   2HG2  VAL  80          2HG2      VAL  80  -7.133   7.128  -4.106
 1344   3HG2  VAL  80          3HG2      VAL  80  -8.524   7.330  -3.039
 1345    H    THR  81           H        THR  81  -3.752   7.573  -1.489
 1346    HA   THR  81           HA       THR  81  -3.483   9.371   0.755
 1347    HB   THR  81           HB       THR  81  -1.437   7.317  -0.115
 1348    HG1  THR  81           HG1      THR  81  -2.716   5.836   1.058
 1349   1HG2  THR  81          1HG2      THR  81  -1.013   8.898   1.828
 1350   2HG2  THR  81          2HG2      THR  81  -2.368   8.121   2.647
 1351   3HG2  THR  81          3HG2      THR  81  -0.938   7.180   2.223
 1352    H    THR  82           H        THR  82  -1.359   8.639  -2.023
 1353    HA   THR  82           HA       THR  82   0.519  10.752  -1.389
 1354    HB   THR  82           HB       THR  82   1.384  10.296  -3.699
 1355    HG1  THR  82           HG1      THR  82  -0.625   9.749  -4.622
 1356   1HG2  THR  82          1HG2      THR  82   2.027   8.950  -1.658
 1357   2HG2  THR  82          2HG2      THR  82   0.823   7.758  -2.147
 1358   3HG2  THR  82          3HG2      THR  82   2.207   8.093  -3.188
 1359    H    ALA  83           H        ALA  83  -2.544  10.658  -2.964
 1360    HA   ALA  83           HA       ALA  83  -2.333  12.784  -4.818
 1361   1HB   ALA  83          1HB       ALA  83  -4.357  11.371  -4.562
 1362   2HB   ALA  83          2HB       ALA  83  -4.683  12.139  -3.008
 1363   3HB   ALA  83          3HB       ALA  83  -4.753  13.088  -4.493
 1364    H    CYS  84           H        CYS  84  -2.383  12.801  -1.334
 1365    HA   CYS  84           HA       CYS  84  -2.986  15.636  -1.066
 1366   1HB   CYS  84          1HB       CYS  84  -3.408  14.070   0.787
 1367   2HB   CYS  84          2HB       CYS  84  -1.687  13.693   0.871
 1368    HG   CYS  84           HG       CYS  84  -2.827  16.537   1.520
 1369    H    HIS  85           H        HIS  85  -1.430  17.299  -0.530
 1370    HA   HIS  85           HA       HIS  85   0.917  17.363  -2.052
 1371   1HB   HIS  85          1HB       HIS  85   1.624  19.248  -0.672
 1372   2HB   HIS  85          2HB       HIS  85  -0.115  19.347  -0.944
 1373    HD1  HIS  85           HD1      HIS  85  -1.555  18.053   1.091
 1374    HD2  HIS  85           HD2      HIS  85   2.257  19.474   2.000
 1375    HE1  HIS  85           HE1      HIS  85  -1.436  18.222   3.615
 1376    H    GLU  86           H        GLU  86   3.205  17.662  -0.884
 1377    HA   GLU  86           HA       GLU  86   4.204  15.179  -0.169
 1378   1HB   GLU  86          1HB       GLU  86   5.162  17.824   0.967
 1379   2HB   GLU  86          2HB       GLU  86   6.108  16.341   0.836
 1380   1HG   GLU  86          1HG       GLU  86   4.892  17.805  -1.525
 1381   2HG   GLU  86          2HG       GLU  86   6.573  17.960  -1.016
 1382    H    PHE  87           H        PHE  87   3.048  13.946   1.311
 1383    HA   PHE  87           HA       PHE  87   1.884  14.944   3.712
 1384   1HB   PHE  87          1HB       PHE  87   1.918  12.519   4.439
 1385   2HB   PHE  87          2HB       PHE  87   1.145  12.817   2.884
 1386    HD1  PHE  87           HD1      PHE  87   2.395  12.350   0.758
 1387    HD2  PHE  87           HD2      PHE  87   3.908  11.199   4.610
 1388    HE1  PHE  87           HE1      PHE  87   3.967  10.772  -0.331
 1389    HE2  PHE  87           HE2      PHE  87   5.478   9.619   3.521
 1390    HZ   PHE  87           HZ       PHE  87   5.506   9.404   1.051
 1391    H    PHE  88           H        PHE  88   5.167  14.068   2.939
 1392    HA   PHE  88           HA       PHE  88   6.238  13.472   5.470
 1393   1HB   PHE  88          1HB       PHE  88   7.523  15.286   3.408
 1394   2HB   PHE  88          2HB       PHE  88   8.351  14.342   4.645
 1395    HD1  PHE  88           HD1      PHE  88   7.730  11.742   4.641
 1396    HD2  PHE  88           HD2      PHE  88   7.378  14.366   1.257
 1397    HE1  PHE  88           HE1      PHE  88   7.821   9.787   3.114
 1398    HE2  PHE  88           HE2      PHE  88   7.469  12.413  -0.267
 1399    HZ   PHE  88           HZ       PHE  88   7.694  10.125   0.660
 1400    H    GLU  89           H        GLU  89   5.379  16.616   4.098
 1401    HA   GLU  89           HA       GLU  89   6.276  18.033   6.514
 1402   1HB   GLU  89          1HB       GLU  89   4.926  18.891   3.948
 1403   2HB   GLU  89          2HB       GLU  89   5.155  20.005   5.297
 1404   1HG   GLU  89          1HG       GLU  89   7.024  20.218   3.732
 1405   2HG   GLU  89          2HG       GLU  89   7.596  19.519   5.247
 1406    H    HIS  90           H        HIS  90   4.705  16.476   7.730
 1407    HA   HIS  90           HA       HIS  90   1.865  17.065   7.533
 1408   1HB   HIS  90          1HB       HIS  90   2.890  14.901   8.410
 1409   2HB   HIS  90          2HB       HIS  90   3.292  15.792   9.879
 1410    HD1  HIS  90           HD1      HIS  90   1.588  15.244  11.610
 1411    HD2  HIS  90           HD2      HIS  90  -0.146  15.685   7.844
 1412    HE1  HIS  90           HE1      HIS  90  -0.910  14.983  11.936
 1413    H    GLU  91           H        GLU  91   3.533  19.422   7.907
 1414    HA   GLU  91           HA       GLU  91   3.210  20.260  10.696
 1415   1HB   GLU  91          1HB       GLU  91   3.999  21.790   8.198
 1416   2HB   GLU  91          2HB       GLU  91   3.990  22.478   9.821
 1417   1HG   GLU  91          1HG       GLU  91   6.235  21.778   9.459
 1418   2HG   GLU  91          2HG       GLU  91   5.525  20.532  10.487
  Start of MODEL    3
    1   1H    MET   0          1H        MET   0 -12.295   6.738  13.911
    2   2H    MET   0          2H        MET   0 -11.750   7.047  15.489
    3   3H    MET   0          3H        MET   0 -11.563   8.223  14.277
    4    HA   MET   0           HA       MET   0  -9.975   6.905  13.118
    5   1HB   MET   0          1HB       MET   0  -9.511   7.060  16.110
    6   2HB   MET   0          2HB       MET   0  -8.243   6.662  14.949
    7   1HG   MET   0          1HG       MET   0  -8.379   8.794  13.905
    8   2HG   MET   0          2HG       MET   0  -9.924   9.158  14.671
    9   1HE   MET   0          1HE       MET   0  -6.234   9.169  14.714
   10   2HE   MET   0          2HE       MET   0  -5.707   9.494  16.364
   11   3HE   MET   0          3HE       MET   0  -6.298   7.891  15.936
   12    H    SER   1           H        SER   1 -10.382   4.886  12.276
   13    HA   SER   1           HA       SER   1 -10.997   2.612  14.038
   14   1HB   SER   1          1HB       SER   1 -11.263   1.351  11.993
   15   2HB   SER   1          2HB       SER   1 -12.028   2.920  11.753
   16    HG   SER   1           HG       SER   1 -10.218   3.586  10.617
   17    H    GLU   2           H        GLU   2  -9.662   0.509  13.491
   18    HA   GLU   2           HA       GLU   2  -6.977   0.943  14.363
   19   1HB   GLU   2          1HB       GLU   2  -7.992  -1.503  12.890
   20   2HB   GLU   2          2HB       GLU   2  -6.660  -1.424  14.045
   21   1HG   GLU   2          1HG       GLU   2  -9.598  -0.964  14.646
   22   2HG   GLU   2          2HG       GLU   2  -8.621  -2.335  15.172
   23    H    LEU   3           H        LEU   3  -8.397   0.602  11.149
   24    HA   LEU   3           HA       LEU   3  -5.965   0.249   9.697
   25   1HB   LEU   3          1HB       LEU   3  -8.524   0.141   8.962
   26   2HB   LEU   3          2HB       LEU   3  -8.244   1.819   8.507
   27    HG   LEU   3           HG       LEU   3  -6.625  -0.569   7.560
   28   1HD1  LEU   3          1HD1      LEU   3  -8.940  -0.350   6.611
   29   2HD1  LEU   3          2HD1      LEU   3  -8.497   1.251   6.021
   30   3HD1  LEU   3          3HD1      LEU   3  -7.664  -0.176   5.404
   31   1HD2  LEU   3          1HD2      LEU   3  -6.398   2.408   7.078
   32   2HD2  LEU   3          2HD2      LEU   3  -5.141   1.288   7.604
   33   3HD2  LEU   3          3HD2      LEU   3  -5.731   1.233   5.945
   34    H    GLU   4           H        GLU   4  -7.831   3.267  10.314
   35    HA   GLU   4           HA       GLU   4  -6.069   5.064   9.084
   36   1HB   GLU   4          1HB       GLU   4  -7.600   5.500  11.668
   37   2HB   GLU   4          2HB       GLU   4  -6.985   6.765  10.604
   38   1HG   GLU   4          1HG       GLU   4  -8.413   5.954   8.778
   39   2HG   GLU   4          2HG       GLU   4  -9.007   4.652   9.807
   40    H    LYS   5           H        LYS   5  -6.000   3.878  12.441
   41    HA   LYS   5           HA       LYS   5  -3.810   5.274  13.460
   42   1HB   LYS   5          1HB       LYS   5  -5.195   3.647  14.725
   43   2HB   LYS   5          2HB       LYS   5  -4.384   2.331  13.875
   44   1HG   LYS   5          1HG       LYS   5  -2.221   3.042  14.774
   45   2HG   LYS   5          2HG       LYS   5  -2.980   4.423  15.568
   46   1HD   LYS   5          1HD       LYS   5  -4.218   3.009  17.049
   47   2HD   LYS   5          2HD       LYS   5  -3.813   1.567  16.116
   48   1HE   LYS   5          1HE       LYS   5  -1.751   3.291  17.515
   49   2HE   LYS   5          2HE       LYS   5  -2.459   1.841  18.227
   50   1HZ   LYS   5          1HZ       LYS   5  -1.032   1.921  15.627
   51   2HZ   LYS   5          2HZ       LYS   5  -0.336   1.421  17.094
   52   3HZ   LYS   5          3HZ       LYS   5  -1.616   0.537  16.419
   53    H    ALA   6           H        ALA   6  -3.858   2.386  11.418
   54    HA   ALA   6           HA       ALA   6  -0.962   2.064  11.377
   55   1HB   ALA   6          1HB       ALA   6  -3.312   0.766  10.027
   56   2HB   ALA   6          2HB       ALA   6  -1.698   0.489   9.376
   57   3HB   ALA   6          3HB       ALA   6  -2.068   0.031  11.037
   58    H    MET   7           H        MET   7  -3.290   3.782   9.367
   59    HA   MET   7           HA       MET   7  -1.608   4.036   7.063
   60   1HB   MET   7          1HB       MET   7  -4.118   4.711   7.393
   61   2HB   MET   7          2HB       MET   7  -3.461   6.247   7.958
   62   1HG   MET   7          1HG       MET   7  -3.791   6.561   5.625
   63   2HG   MET   7          2HG       MET   7  -2.063   6.240   5.784
   64   1HE   MET   7          1HE       MET   7  -1.043   5.009   4.022
   65   2HE   MET   7          2HE       MET   7  -1.947   4.131   2.790
   66   3HE   MET   7          3HE       MET   7  -2.325   5.821   3.112
   67    H    VAL   8           H        VAL   8  -1.998   6.079   9.954
   68    HA   VAL   8           HA       VAL   8   0.019   7.996   9.180
   69    HB   VAL   8           HB       VAL   8  -0.774   7.395  12.032
   70   1HG1  VAL   8          1HG1      VAL   8   0.980   9.108  11.539
   71   2HG1  VAL   8          2HG1      VAL   8  -0.193   9.980  10.553
   72   3HG1  VAL   8          3HG1      VAL   8  -0.456   9.805  12.288
   73   1HG2  VAL   8          1HG2      VAL   8  -2.358   8.860   9.897
   74   2HG2  VAL   8          2HG2      VAL   8  -2.863   7.427  10.793
   75   3HG2  VAL   8          3HG2      VAL   8  -2.696   8.973  11.625
   76    H    ALA   9           H        ALA   9   0.100   4.984  11.061
   77    HA   ALA   9           HA       ALA   9   2.714   5.233  12.160
   78   1HB   ALA   9          1HB       ALA   9   1.251   2.758  11.216
   79   2HB   ALA   9          2HB       ALA   9   2.675   2.761  12.254
   80   3HB   ALA   9          3HB       ALA   9   1.163   3.461  12.832
   81    H    LEU  10           H        LEU  10   1.632   3.699   9.124
   82    HA   LEU  10           HA       LEU  10   4.047   2.774   8.105
   83   1HB   LEU  10          1HB       LEU  10   1.634   3.975   6.772
   84   2HB   LEU  10          2HB       LEU  10   2.994   3.385   5.820
   85    HG   LEU  10           HG       LEU  10   1.812   1.604   7.947
   86   1HD1  LEU  10          1HD1      LEU  10   0.688   2.084   5.175
   87   2HD1  LEU  10          2HD1      LEU  10   0.311   0.663   6.149
   88   3HD1  LEU  10          3HD1      LEU  10  -0.151   2.265   6.715
   89   1HD2  LEU  10          1HD2      LEU  10   3.893   0.924   6.769
   90   2HD2  LEU  10          2HD2      LEU  10   2.558  -0.156   6.379
   91   3HD2  LEU  10          3HD2      LEU  10   3.061   1.078   5.226
   92    H    ILE  11           H        ILE  11   2.549   5.904   7.355
   93    HA   ILE  11           HA       ILE  11   4.644   7.043   5.887
   94    HB   ILE  11           HB       ILE  11   2.680   8.414   7.745
   95   1HG1  ILE  11          1HG1      ILE  11   2.592   8.092   4.734
   96   2HG1  ILE  11          2HG1      ILE  11   1.796   6.969   5.839
   97   1HG2  ILE  11          1HG2      ILE  11   4.512   9.464   5.573
   98   2HG2  ILE  11          2HG2      ILE  11   3.136  10.375   6.198
   99   3HG2  ILE  11          3HG2      ILE  11   4.475   9.954   7.266
  100   1HD1  ILE  11          1HD1      ILE  11   1.304   9.941   6.036
  101   2HD1  ILE  11          2HD1      ILE  11   0.397   8.942   4.901
  102   3HD1  ILE  11          3HD1      ILE  11   0.305   8.612   6.630
  103    H    ASP  12           H        ASP  12   4.186   7.046   9.437
  104    HA   ASP  12           HA       ASP  12   6.417   8.792   9.854
  105   1HB   ASP  12          1HB       ASP  12   4.978   6.878  11.717
  106   2HB   ASP  12          2HB       ASP  12   6.299   7.913  12.260
  107    H    VAL  13           H        VAL  13   6.127   5.234   9.726
  108    HA   VAL  13           HA       VAL  13   8.877   4.826  10.560
  109    HB   VAL  13           HB       VAL  13   7.064   3.014   8.913
  110   1HG1  VAL  13          1HG1      VAL  13   9.658   2.507  10.393
  111   2HG1  VAL  13          2HG1      VAL  13   8.608   1.225   9.790
  112   3HG1  VAL  13          3HG1      VAL  13   9.371   2.344   8.660
  113   1HG2  VAL  13          1HG2      VAL  13   6.228   3.661  11.215
  114   2HG2  VAL  13          2HG2      VAL  13   6.495   1.931  10.991
  115   3HG2  VAL  13          3HG2      VAL  13   7.672   2.898  11.880
  116    H    PHE  14           H        PHE  14   7.312   5.182   7.390
  117    HA   PHE  14           HA       PHE  14   9.684   4.698   5.872
  118   1HB   PHE  14          1HB       PHE  14   7.421   4.886   4.850
  119   2HB   PHE  14          2HB       PHE  14   7.414   6.610   5.228
  120    HD1  PHE  14           HD1      PHE  14   9.195   8.103   4.224
  121    HD2  PHE  14           HD2      PHE  14   8.584   4.048   2.944
  122    HE1  PHE  14           HE1      PHE  14  10.469   8.568   2.147
  123    HE2  PHE  14           HE2      PHE  14   9.856   4.513   0.868
  124    HZ   PHE  14           HZ       PHE  14  10.799   6.770   0.470
  125    H    HIS  15           H        HIS  15   8.459   7.533   7.570
  126    HA   HIS  15           HA       HIS  15  10.501   9.327   6.528
  127   1HB   HIS  15          1HB       HIS  15   8.252  10.070   7.394
  128   2HB   HIS  15          2HB       HIS  15   8.810   9.669   9.019
  129    HD1  HIS  15           HD1      HIS  15  10.031  11.492  10.220
  130    HD2  HIS  15           HD2      HIS  15  10.077  12.069   6.091
  131    HE1  HIS  15           HE1      HIS  15  11.166  13.720   9.821
  132    H    GLN  16           H        GLN  16  10.161   7.238   9.330
  133    HA   GLN  16           HA       GLN  16  12.156   8.253  11.025
  134   1HB   GLN  16          1HB       GLN  16  10.618   6.315  11.510
  135   2HB   GLN  16          2HB       GLN  16  11.657   5.310  10.498
  136   1HG   GLN  16          1HG       GLN  16  12.371   5.011  12.784
  137   2HG   GLN  16          2HG       GLN  16  13.596   5.987  11.973
  138   1HE2  GLN  16          1HE2      GLN  16  10.390   6.963  13.309
  139   2HE2  GLN  16          2HE2      GLN  16  11.024   8.130  14.365
  140    H    TYR  17           H        TYR  17  12.534   6.038   8.248
  141    HA   TYR  17           HA       TYR  17  15.392   5.791   8.589
  142   1HB   TYR  17          1HB       TYR  17  13.516   5.240   6.280
  143   2HB   TYR  17          2HB       TYR  17  15.258   4.999   6.148
  144    HD1  TYR  17           HD1      TYR  17  12.396   4.177   8.430
  145    HD2  TYR  17           HD2      TYR  17  16.142   2.908   6.754
  146    HE1  TYR  17           HE1      TYR  17  12.158   1.984   9.561
  147    HE2  TYR  17           HE2      TYR  17  15.903   0.712   7.884
  148    HH   TYR  17           HH       TYR  17  14.336  -0.672   8.898
  149    H    SER  18           H        SER  18  13.315   7.800   6.492
  150    HA   SER  18           HA       SER  18  15.714   9.321   5.595
  151   1HB   SER  18          1HB       SER  18  13.912   8.528   3.975
  152   2HB   SER  18          2HB       SER  18  12.840   9.706   4.726
  153    HG   SER  18           HG       SER  18  13.743  11.064   3.409
  154    H    GLY  19           H        GLY  19  15.509   9.934   8.195
  155   1HA   GLY  19          1HA       GLY  19  13.986  12.522   8.300
  156   2HA   GLY  19          2HA       GLY  19  14.266  11.509   9.720
  157    H    ARG  20           H        ARG  20  17.008  10.941   8.340
  158    HA   ARG  20           HA       ARG  20  18.605  12.826   9.879
  159   1HB   ARG  20          1HB       ARG  20  19.242  10.453   8.973
  160   2HB   ARG  20          2HB       ARG  20  19.583  11.301   7.466
  161   1HG   ARG  20          1HG       ARG  20  21.097  12.839   8.730
  162   2HG   ARG  20          2HG       ARG  20  20.828  11.857  10.171
  163   1HD   ARG  20          1HD       ARG  20  21.749   9.891   9.047
  164   2HD   ARG  20          2HD       ARG  20  21.946  10.810   7.554
  165    HE   ARG  20           HE       ARG  20  24.036  11.385   8.475
  166   1HH1  ARG  20          1HH1      ARG  20  22.834   9.962  11.095
  167   2HH1  ARG  20          2HH1      ARG  20  23.287  11.162  12.260
  168   1HH2  ARG  20          1HH2      ARG  20  24.077  13.551   9.871
  169   2HH2  ARG  20          2HH2      ARG  20  24.001  13.196  11.564
  170    H    GLU  21           H        GLU  21  17.397  12.861   6.557
  171    HA   GLU  21           HA       GLU  21  18.180  15.713   6.510
  172   1HB   GLU  21          1HB       GLU  21  19.166  13.647   4.527
  173   2HB   GLU  21          2HB       GLU  21  19.056  15.354   4.097
  174   1HG   GLU  21          1HG       GLU  21  20.479  15.869   6.118
  175   2HG   GLU  21          2HG       GLU  21  20.716  14.131   6.318
  176    H    GLY  22           H        GLY  22  16.650  13.017   4.732
  177   1HA   GLY  22          1HA       GLY  22  14.775  13.031   3.315
  178   2HA   GLY  22          2HA       GLY  22  14.089  14.063   4.561
  179    H    ASP  23           H        ASP  23  16.914  15.306   3.055
  180    HA   ASP  23           HA       ASP  23  15.775  17.714   2.210
  181   1HB   ASP  23          1HB       ASP  23  18.084  16.167   0.990
  182   2HB   ASP  23          2HB       ASP  23  17.678  17.824   0.540
  183    H    LYS  24           H        LYS  24  16.400  14.877   0.098
  184    HA   LYS  24           HA       LYS  24  14.394  15.921  -1.834
  185   1HB   LYS  24          1HB       LYS  24  16.388  13.641  -1.900
  186   2HB   LYS  24          2HB       LYS  24  15.123  13.803  -3.117
  187   1HG   LYS  24          1HG       LYS  24  17.229  14.863  -3.867
  188   2HG   LYS  24          2HG       LYS  24  15.939  16.053  -3.687
  189   1HD   LYS  24          1HD       LYS  24  16.861  16.968  -1.736
  190   2HD   LYS  24          2HD       LYS  24  17.784  15.510  -1.366
  191   1HE   LYS  24          1HE       LYS  24  19.334  15.953  -3.171
  192   2HE   LYS  24          2HE       LYS  24  18.346  17.290  -3.755
  193   1HZ   LYS  24          1HZ       LYS  24  19.136  17.477  -0.978
  194   2HZ   LYS  24          2HZ       LYS  24  20.420  17.561  -2.087
  195   3HZ   LYS  24          3HZ       LYS  24  19.132  18.665  -2.189
  196    H    HIS  25           H        HIS  25  12.946  13.968  -2.704
  197    HA   HIS  25           HA       HIS  25  11.943  12.360  -0.372
  198   1HB   HIS  25          1HB       HIS  25   9.674  12.738  -1.108
  199   2HB   HIS  25          2HB       HIS  25  10.449  14.317  -0.988
  200    HD1  HIS  25           HD1      HIS  25  11.540  15.168  -3.395
  201    HD2  HIS  25           HD2      HIS  25   8.518  12.303  -3.573
  202    HE1  HIS  25           HE1      HIS  25  10.656  15.205  -5.769
  203    H    LYS  26           H        LYS  26  13.835  11.322  -1.990
  204    HA   LYS  26           HA       LYS  26  12.321   9.395  -3.700
  205   1HB   LYS  26          1HB       LYS  26  14.952  10.767  -4.302
  206   2HB   LYS  26          2HB       LYS  26  14.351   9.373  -5.198
  207   1HG   LYS  26          1HG       LYS  26  12.329  10.623  -5.822
  208   2HG   LYS  26          2HG       LYS  26  12.892  12.014  -4.892
  209   1HD   LYS  26          1HD       LYS  26  14.978  11.993  -6.347
  210   2HD   LYS  26          2HD       LYS  26  14.147  10.824  -7.376
  211   1HE   LYS  26          1HE       LYS  26  13.331  13.674  -6.779
  212   2HE   LYS  26          2HE       LYS  26  13.717  12.965  -8.346
  213   1HZ   LYS  26          1HZ       LYS  26  11.721  11.387  -7.359
  214   2HZ   LYS  26          2HZ       LYS  26  11.246  12.955  -6.912
  215   3HZ   LYS  26          3HZ       LYS  26  11.550  12.595  -8.542
  216    H    LEU  27           H        LEU  27  13.087   7.258  -3.609
  217    HA   LEU  27           HA       LEU  27  15.272   6.704  -1.619
  218   1HB   LEU  27          1HB       LEU  27  12.881   6.137  -0.888
  219   2HB   LEU  27          2HB       LEU  27  12.899   4.916  -2.155
  220    HG   LEU  27           HG       LEU  27  15.067   4.044  -1.103
  221   1HD1  LEU  27          1HD1      LEU  27  14.200   6.051   0.982
  222   2HD1  LEU  27          2HD1      LEU  27  15.049   4.587   1.469
  223   3HD1  LEU  27          3HD1      LEU  27  15.820   5.719   0.369
  224   1HD2  LEU  27          1HD2      LEU  27  12.788   2.995  -0.866
  225   2HD2  LEU  27          2HD2      LEU  27  13.851   2.694   0.507
  226   3HD2  LEU  27          3HD2      LEU  27  12.579   3.911   0.626
  227    H    LYS  28           H        LYS  28  16.751   5.082  -2.246
  228    HA   LYS  28           HA       LYS  28  16.649   4.397  -5.124
  229   1HB   LYS  28          1HB       LYS  28  18.825   4.109  -3.029
  230   2HB   LYS  28          2HB       LYS  28  19.008   3.615  -4.713
  231   1HG   LYS  28          1HG       LYS  28  18.729   5.855  -5.500
  232   2HG   LYS  28          2HG       LYS  28  18.166   6.410  -3.924
  233   1HD   LYS  28          1HD       LYS  28  20.413   5.841  -2.975
  234   2HD   LYS  28          2HD       LYS  28  20.959   5.453  -4.608
  235   1HE   LYS  28          1HE       LYS  28  20.659   7.702  -5.349
  236   2HE   LYS  28          2HE       LYS  28  19.749   8.134  -3.903
  237   1HZ   LYS  28          1HZ       LYS  28  22.583   7.254  -3.857
  238   2HZ   LYS  28          2HZ       LYS  28  22.106   8.883  -3.906
  239   3HZ   LYS  28          3HZ       LYS  28  21.687   7.920  -2.575
  240    H    LYS  29           H        LYS  29  16.887   2.196  -5.852
  241    HA   LYS  29           HA       LYS  29  15.350   0.239  -4.488
  242   1HB   LYS  29          1HB       LYS  29  16.152  -1.331  -6.125
  243   2HB   LYS  29          2HB       LYS  29  15.862   0.209  -6.919
  244   1HG   LYS  29          1HG       LYS  29  18.590  -0.792  -6.023
  245   2HG   LYS  29          2HG       LYS  29  17.973  -0.862  -7.662
  246   1HD   LYS  29          1HD       LYS  29  17.625   1.703  -7.428
  247   2HD   LYS  29          2HD       LYS  29  18.726   1.578  -6.059
  248   1HE   LYS  29          1HE       LYS  29  20.265   0.272  -7.709
  249   2HE   LYS  29          2HE       LYS  29  19.274   1.024  -8.961
  250   1HZ   LYS  29          1HZ       LYS  29  19.752   3.129  -7.456
  251   2HZ   LYS  29          2HZ       LYS  29  21.150   2.240  -7.091
  252   3HZ   LYS  29          3HZ       LYS  29  20.804   2.648  -8.702
  253    H    SER  30           H        SER  30  18.848   0.796  -4.511
  254    HA   SER  30           HA       SER  30  19.678  -1.536  -3.149
  255   1HB   SER  30          1HB       SER  30  21.636  -0.082  -2.431
  256   2HB   SER  30          2HB       SER  30  21.332  -0.164  -4.163
  257    HG   SER  30           HG       SER  30  21.626   1.983  -3.480
  258    H    GLU  31           H        GLU  31  18.588   1.598  -1.845
  259    HA   GLU  31           HA       GLU  31  19.107   0.721   0.882
  260   1HB   GLU  31          1HB       GLU  31  17.686   3.155  -0.239
  261   2HB   GLU  31          2HB       GLU  31  17.841   2.861   1.495
  262   1HG   GLU  31          1HG       GLU  31  20.312   2.722   1.221
  263   2HG   GLU  31          2HG       GLU  31  20.121   3.121  -0.486
  264    H    LEU  32           H        LEU  32  16.368   0.877  -1.306
  265    HA   LEU  32           HA       LEU  32  14.296   0.288   0.590
  266   1HB   LEU  32          1HB       LEU  32  13.704   1.010  -1.668
  267   2HB   LEU  32          2HB       LEU  32  14.570  -0.353  -2.370
  268    HG   LEU  32           HG       LEU  32  12.973  -1.925  -1.437
  269   1HD1  LEU  32          1HD1      LEU  32  11.948   0.525   0.000
  270   2HD1  LEU  32          2HD1      LEU  32  10.906  -0.874  -0.265
  271   3HD1  LEU  32          3HD1      LEU  32  12.384  -1.043   0.673
  272   1HD2  LEU  32          1HD2      LEU  32  12.394  -0.758  -3.567
  273   2HD2  LEU  32          2HD2      LEU  32  10.965  -1.234  -2.651
  274   3HD2  LEU  32          3HD2      LEU  32  11.501   0.445  -2.633
  275    H    LYS  33           H        LYS  33  16.467  -1.841  -1.316
  276    HA   LYS  33           HA       LYS  33  15.297  -4.263  -0.599
  277   1HB   LYS  33          1HB       LYS  33  17.251  -3.985  -2.159
  278   2HB   LYS  33          2HB       LYS  33  18.287  -3.770  -0.746
  279   1HG   LYS  33          1HG       LYS  33  17.780  -5.985   0.058
  280   2HG   LYS  33          2HG       LYS  33  16.530  -6.199  -1.168
  281   1HD   LYS  33          1HD       LYS  33  18.204  -6.132  -2.944
  282   2HD   LYS  33          2HD       LYS  33  19.476  -5.799  -1.767
  283   1HE   LYS  33          1HE       LYS  33  17.749  -8.291  -1.759
  284   2HE   LYS  33          2HE       LYS  33  19.373  -8.211  -2.440
  285   1HZ   LYS  33          1HZ       LYS  33  20.126  -7.427  -0.210
  286   2HZ   LYS  33          2HZ       LYS  33  18.581  -7.792   0.386
  287   3HZ   LYS  33          3HZ       LYS  33  19.562  -9.030  -0.241
  288    H    GLU  34           H        GLU  34  18.018  -2.661   1.091
  289    HA   GLU  34           HA       GLU  34  18.122  -4.334   3.357
  290   1HB   GLU  34          1HB       GLU  34  18.506  -1.325   3.267
  291   2HB   GLU  34          2HB       GLU  34  19.040  -2.383   4.574
  292   1HG   GLU  34          1HG       GLU  34  20.546  -3.563   3.095
  293   2HG   GLU  34          2HG       GLU  34  19.911  -2.706   1.691
  294    H    LEU  35           H        LEU  35  15.931  -1.614   2.684
  295    HA   LEU  35           HA       LEU  35  14.687  -1.659   5.292
  296   1HB   LEU  35          1HB       LEU  35  14.582   0.277   3.685
  297   2HB   LEU  35          2HB       LEU  35  13.503  -0.682   2.681
  298    HG   LEU  35           HG       LEU  35  12.046  -0.923   4.827
  299   1HD1  LEU  35          1HD1      LEU  35  13.856   1.394   5.573
  300   2HD1  LEU  35          2HD1      LEU  35  12.274   1.138   6.300
  301   3HD1  LEU  35          3HD1      LEU  35  13.541  -0.068   6.508
  302   1HD2  LEU  35          1HD2      LEU  35  11.437   0.420   2.833
  303   2HD2  LEU  35          2HD2      LEU  35  10.902   1.191   4.326
  304   3HD2  LEU  35          3HD2      LEU  35  12.339   1.784   3.494
  305    H    ILE  36           H        ILE  36  13.951  -3.337   2.224
  306    HA   ILE  36           HA       ILE  36  11.436  -4.447   2.982
  307    HB   ILE  36           HB       ILE  36  13.651  -5.473   1.188
  308   1HG1  ILE  36          1HG1      ILE  36  10.911  -4.286   0.622
  309   2HG1  ILE  36          2HG1      ILE  36  12.429  -3.398   0.531
  310   1HG2  ILE  36          1HG2      ILE  36  10.875  -6.612   1.687
  311   2HG2  ILE  36          2HG2      ILE  36  11.873  -7.047   0.304
  312   3HG2  ILE  36          3HG2      ILE  36  12.414  -7.437   1.931
  313   1HD1  ILE  36          1HD1      ILE  36  13.209  -5.151  -1.148
  314   2HD1  ILE  36          2HD1      ILE  36  11.542  -5.722  -1.188
  315   3HD1  ILE  36          3HD1      ILE  36  11.925  -4.080  -1.706
  316    H    ASN  37           H        ASN  37  14.762  -5.354   3.727
  317    HA   ASN  37           HA       ASN  37  14.248  -7.939   4.781
  318   1HB   ASN  37          1HB       ASN  37  16.439  -5.959   5.440
  319   2HB   ASN  37          2HB       ASN  37  16.442  -7.651   5.937
  320   1HD2  ASN  37          2HD2      ASN  37  17.899  -8.717   4.581
  321   2HD2  ASN  37          1HD2      ASN  37  17.953  -8.545   2.892
  322    H    ASN  38           H        ASN  38  14.775  -4.880   6.603
  323    HA   ASN  38           HA       ASN  38  13.949  -6.172   9.077
  324   1HB   ASN  38          1HB       ASN  38  14.480  -3.250   8.466
  325   2HB   ASN  38          2HB       ASN  38  14.269  -3.928  10.080
  326   1HD2  ASN  38          2HD2      ASN  38  16.136  -4.707  11.086
  327   2HD2  ASN  38          1HD2      ASN  38  17.603  -5.015  10.292
  328    H    GLU  39           H        GLU  39  12.037  -5.302   6.584
  329    HA   GLU  39           HA       GLU  39   9.810  -4.399   8.405
  330   1HB   GLU  39          1HB       GLU  39  10.401  -3.662   5.527
  331   2HB   GLU  39          2HB       GLU  39   8.843  -3.361   6.295
  332   1HG   GLU  39          1HG       GLU  39  10.178  -2.137   8.134
  333   2HG   GLU  39          2HG       GLU  39  11.536  -2.183   7.009
  334    H    LEU  40           H        LEU  40  10.804  -6.593   5.838
  335    HA   LEU  40           HA       LEU  40   8.111  -7.921   6.034
  336   1HB   LEU  40          1HB       LEU  40   9.942  -7.501   3.673
  337   2HB   LEU  40          2HB       LEU  40   8.770  -8.817   3.681
  338    HG   LEU  40           HG       LEU  40   7.851  -6.025   4.371
  339   1HD1  LEU  40          1HD1      LEU  40   8.516  -7.089   1.626
  340   2HD1  LEU  40          2HD1      LEU  40   7.258  -5.872   1.848
  341   3HD1  LEU  40          3HD1      LEU  40   8.918  -5.524   2.330
  342   1HD2  LEU  40          1HD2      LEU  40   6.566  -8.429   3.021
  343   2HD2  LEU  40          2HD2      LEU  40   6.254  -7.861   4.661
  344   3HD2  LEU  40          3HD2      LEU  40   5.760  -6.884   3.281
  345    H    SER  41           H        SER  41  10.720  -8.323   7.548
  346    HA   SER  41           HA       SER  41  11.792 -10.873   6.652
  347   1HB   SER  41          1HB       SER  41  13.319  -9.752   8.008
  348   2HB   SER  41          2HB       SER  41  12.071  -9.168   9.106
  349    HG   SER  41           HG       SER  41  12.770 -10.795  10.267
  350    H    HIS  42           H        HIS  42   9.102  -9.904   8.679
  351    HA   HIS  42           HA       HIS  42   8.811 -12.468   9.996
  352   1HB   HIS  42          1HB       HIS  42   7.832 -10.414  10.943
  353   2HB   HIS  42          2HB       HIS  42   6.784 -10.262   9.531
  354    HD1  HIS  42           HD1      HIS  42   5.162 -12.430   9.113
  355    HD2  HIS  42           HD2      HIS  42   6.743 -11.995  12.945
  356    HE1  HIS  42           HE1      HIS  42   3.768 -13.899  10.633
  357    H    PHE  43           H        PHE  43   7.073 -10.904   7.288
  358    HA   PHE  43           HA       PHE  43   5.417 -13.153   6.701
  359   1HB   PHE  43          1HB       PHE  43   6.389 -10.853   4.990
  360   2HB   PHE  43          2HB       PHE  43   5.230 -12.052   4.416
  361    HD1  PHE  43           HD1      PHE  43   5.812  -9.332   6.852
  362    HD2  PHE  43           HD2      PHE  43   2.958 -12.126   5.266
  363    HE1  PHE  43           HE1      PHE  43   3.981  -8.115   8.001
  364    HE2  PHE  43           HE2      PHE  43   1.127 -10.908   6.414
  365    HZ   PHE  43           HZ       PHE  43   1.638  -8.903   7.781
  366    H    LEU  44           H        LEU  44   8.758 -12.603   6.193
  367    HA   LEU  44           HA       LEU  44   9.358 -13.999   3.855
  368   1HB   LEU  44          1HB       LEU  44  10.865 -12.872   5.769
  369   2HB   LEU  44          2HB       LEU  44  11.054 -14.545   6.274
  370    HG   LEU  44           HG       LEU  44  12.870 -14.008   4.775
  371   1HD1  LEU  44          1HD1      LEU  44  11.559 -16.229   4.551
  372   2HD1  LEU  44          2HD1      LEU  44  10.950 -15.551   3.040
  373   3HD1  LEU  44          3HD1      LEU  44  12.681 -15.797   3.260
  374   1HD2  LEU  44          1HD2      LEU  44  11.289 -12.159   3.604
  375   2HD2  LEU  44          2HD2      LEU  44  12.697 -12.836   2.796
  376   3HD2  LEU  44          3HD2      LEU  44  11.090 -13.453   2.425
  377    H    GLU  45           H        GLU  45   8.443 -15.333   7.008
  378    HA   GLU  45           HA       GLU  45   9.040 -18.072   6.279
  379   1HB   GLU  45          1HB       GLU  45   8.814 -17.212   8.647
  380   2HB   GLU  45          2HB       GLU  45   7.072 -17.142   8.382
  381   1HG   GLU  45          1HG       GLU  45   7.073 -19.558   7.825
  382   2HG   GLU  45          2HG       GLU  45   8.806 -19.620   8.144
  383    H    GLU  46           H        GLU  46   6.130 -16.059   6.141
  384    HA   GLU  46           HA       GLU  46   4.499 -18.300   5.149
  385   1HB   GLU  46          1HB       GLU  46   3.956 -15.354   5.567
  386   2HB   GLU  46          2HB       GLU  46   2.769 -16.455   4.869
  387   1HG   GLU  46          1HG       GLU  46   2.982 -17.894   6.910
  388   2HG   GLU  46          2HG       GLU  46   4.038 -16.669   7.614
  389    H    ILE  47           H        ILE  47   6.436 -18.283   3.347
  390    HA   ILE  47           HA       ILE  47   5.344 -16.769   0.985
  391    HB   ILE  47           HB       ILE  47   8.226 -17.602   1.392
  392   1HG1  ILE  47          1HG1      ILE  47   7.371 -15.818   3.038
  393   2HG1  ILE  47          2HG1      ILE  47   8.778 -15.397   2.074
  394   1HG2  ILE  47          1HG2      ILE  47   6.819 -15.839  -0.629
  395   2HG2  ILE  47          2HG2      ILE  47   8.572 -15.960  -0.477
  396   3HG2  ILE  47          3HG2      ILE  47   7.626 -17.376  -0.929
  397   1HD1  ILE  47          1HD1      ILE  47   5.937 -14.606   1.353
  398   2HD1  ILE  47          2HD1      ILE  47   7.068 -13.567   2.210
  399   3HD1  ILE  47          3HD1      ILE  47   7.415 -14.070   0.560
  400    H    LYS  48           H        LYS  48   4.263 -18.291  -0.189
  401    HA   LYS  48           HA       LYS  48   5.288 -21.064  -0.274
  402   1HB   LYS  48          1HB       LYS  48   2.864 -19.853  -1.641
  403   2HB   LYS  48          2HB       LYS  48   3.218 -21.571  -1.483
  404   1HG   LYS  48          1HG       LYS  48   2.887 -19.729   0.901
  405   2HG   LYS  48          2HG       LYS  48   1.547 -20.634   0.199
  406   1HD   LYS  48          1HD       LYS  48   3.044 -22.725   0.509
  407   2HD   LYS  48          2HD       LYS  48   4.018 -21.706   1.569
  408   1HE   LYS  48          1HE       LYS  48   1.950 -21.185   2.883
  409   2HE   LYS  48          2HE       LYS  48   1.072 -22.344   1.883
  410   1HZ   LYS  48          1HZ       LYS  48   3.351 -23.644   2.721
  411   2HZ   LYS  48          2HZ       LYS  48   2.782 -22.825   4.093
  412   3HZ   LYS  48          3HZ       LYS  48   1.764 -23.907   3.268
  413    H    GLU  49           H        GLU  49   4.628 -18.369  -2.525
  414    HA   GLU  49           HA       GLU  49   5.910 -19.829  -4.740
  415   1HB   GLU  49          1HB       GLU  49   4.680 -17.069  -4.501
  416   2HB   GLU  49          2HB       GLU  49   5.469 -17.638  -5.971
  417   1HG   GLU  49          1HG       GLU  49   3.127 -18.093  -6.235
  418   2HG   GLU  49          2HG       GLU  49   3.901 -19.641  -5.904
  419    H    GLN  50           H        GLN  50   8.139 -19.969  -4.451
  420    HA   GLN  50           HA       GLN  50   9.638 -17.736  -3.292
  421   1HB   GLN  50          1HB       GLN  50  10.635 -20.270  -4.632
  422   2HB   GLN  50          2HB       GLN  50  11.601 -19.162  -3.657
  423   1HG   GLN  50          1HG       GLN  50  10.240 -19.640  -1.689
  424   2HG   GLN  50          2HG       GLN  50   9.170 -20.666  -2.645
  425   1HE2  GLN  50          2HE2      GLN  50  10.031 -22.225  -0.788
  426   2HE2  GLN  50          1HE2      GLN  50  11.418 -23.122  -1.177
  427    H    GLU  51           H        GLU  51   8.754 -18.852  -6.476
  428    HA   GLU  51           HA       GLU  51  10.855 -17.398  -7.869
  429   1HB   GLU  51          1HB       GLU  51   8.209 -18.364  -8.996
  430   2HB   GLU  51          2HB       GLU  51   9.666 -17.965  -9.907
  431   1HG   GLU  51          1HG       GLU  51   9.432 -20.203  -7.872
  432   2HG   GLU  51          2HG       GLU  51   9.431 -20.409  -9.624
  433    H    VAL  52           H        VAL  52   7.765 -16.447  -6.552
  434    HA   VAL  52           HA       VAL  52   7.494 -14.075  -8.264
  435    HB   VAL  52           HB       VAL  52   6.277 -14.860  -5.593
  436   1HG1  VAL  52          1HG1      VAL  52   5.985 -12.339  -7.242
  437   2HG1  VAL  52          2HG1      VAL  52   4.741 -12.859  -6.105
  438   3HG1  VAL  52          3HG1      VAL  52   6.363 -12.476  -5.526
  439   1HG2  VAL  52          1HG2      VAL  52   5.537 -16.038  -7.704
  440   2HG2  VAL  52          2HG2      VAL  52   4.253 -15.155  -6.879
  441   3HG2  VAL  52          3HG2      VAL  52   5.010 -14.471  -8.319
  442    H    VAL  53           H        VAL  53   8.698 -14.698  -4.936
  443    HA   VAL  53           HA       VAL  53   9.524 -11.995  -4.492
  444    HB   VAL  53           HB       VAL  53  10.595 -14.593  -3.344
  445   1HG1  VAL  53          1HG1      VAL  53  11.042 -11.697  -2.565
  446   2HG1  VAL  53          2HG1      VAL  53  11.396 -13.053  -1.496
  447   3HG1  VAL  53          3HG1      VAL  53  12.267 -12.882  -3.020
  448   1HG2  VAL  53          1HG2      VAL  53   8.566 -12.563  -2.357
  449   2HG2  VAL  53          2HG2      VAL  53   8.235 -14.227  -2.841
  450   3HG2  VAL  53          3HG2      VAL  53   9.185 -13.902  -1.392
  451    H    ASP  54           H        ASP  54  11.038 -14.734  -6.101
  452    HA   ASP  54           HA       ASP  54  13.690 -13.748  -6.261
  453   1HB   ASP  54          1HB       ASP  54  12.115 -15.455  -8.208
  454   2HB   ASP  54          2HB       ASP  54  13.853 -15.178  -8.323
  455    H    LYS  55           H        LYS  55  10.919 -13.298  -8.469
  456    HA   LYS  55           HA       LYS  55  12.386 -11.622 -10.298
  457   1HB   LYS  55          1HB       LYS  55   9.384 -11.784  -9.865
  458   2HB   LYS  55          2HB       LYS  55  10.188 -11.125 -11.288
  459   1HG   LYS  55          1HG       LYS  55  10.626 -13.976 -10.367
  460   2HG   LYS  55          2HG       LYS  55   9.326 -13.541 -11.474
  461   1HD   LYS  55          1HD       LYS  55  11.127 -12.449 -12.937
  462   2HD   LYS  55          2HD       LYS  55  12.308 -13.269 -11.917
  463   1HE   LYS  55          1HE       LYS  55  11.386 -15.437 -12.489
  464   2HE   LYS  55          2HE       LYS  55  10.063 -14.683 -13.379
  465   1HZ   LYS  55          1HZ       LYS  55  12.105 -13.554 -14.595
  466   2HZ   LYS  55          2HZ       LYS  55  12.865 -14.995 -14.122
  467   3HZ   LYS  55          3HZ       LYS  55  11.470 -15.050 -15.090
  468    H    VAL  56           H        VAL  56  10.705 -10.963  -7.295
  469    HA   VAL  56           HA       VAL  56  10.424  -8.098  -7.668
  470    HB   VAL  56           HB       VAL  56  10.756  -9.770  -5.159
  471   1HG1  VAL  56          1HG1      VAL  56  10.011  -6.872  -5.622
  472   2HG1  VAL  56          2HG1      VAL  56   9.656  -7.720  -4.116
  473   3HG1  VAL  56          3HG1      VAL  56  11.328  -7.500  -4.632
  474   1HG2  VAL  56          1HG2      VAL  56   8.723 -10.131  -6.734
  475   2HG2  VAL  56          2HG2      VAL  56   8.391  -9.810  -5.033
  476   3HG2  VAL  56          3HG2      VAL  56   8.216  -8.521  -6.225
  477    H    MET  57           H        MET  57  12.836 -10.021  -5.836
  478    HA   MET  57           HA       MET  57  14.593  -7.903  -5.282
  479   1HB   MET  57          1HB       MET  57  15.247 -10.814  -5.820
  480   2HB   MET  57          2HB       MET  57  16.344  -9.659  -5.064
  481   1HG   MET  57          1HG       MET  57  13.585 -10.281  -3.983
  482   2HG   MET  57          2HG       MET  57  15.048 -11.097  -3.434
  483   1HE   MET  57          1HE       MET  57  13.907 -10.245  -1.165
  484   2HE   MET  57          2HE       MET  57  13.916  -8.572  -0.612
  485   3HE   MET  57          3HE       MET  57  12.786  -9.085  -1.873
  486    H    GLU  58           H        GLU  58  14.104  -9.609  -8.305
  487    HA   GLU  58           HA       GLU  58  16.577  -8.472  -9.476
  488   1HB   GLU  58          1HB       GLU  58  15.648 -10.796 -10.094
  489   2HB   GLU  58          2HB       GLU  58  14.373  -9.935 -10.958
  490   1HG   GLU  58          1HG       GLU  58  16.306  -8.650 -12.118
  491   2HG   GLU  58          2HG       GLU  58  17.343  -9.940 -11.510
  492    H    THR  59           H        THR  59  13.086  -7.869  -9.529
  493    HA   THR  59           HA       THR  59  13.305  -5.888 -11.641
  494    HB   THR  59           HB       THR  59  11.176  -5.796  -9.500
  495    HG1  THR  59           HG1      THR  59  11.755  -7.841 -11.241
  496   1HG2  THR  59          1HG2      THR  59  11.360  -4.141 -11.447
  497   2HG2  THR  59          2HG2      THR  59  10.936  -5.493 -12.497
  498   3HG2  THR  59          3HG2      THR  59   9.805  -4.952 -11.259
  499    H    LEU  60           H        LEU  60  13.359  -5.680  -8.053
  500    HA   LEU  60           HA       LEU  60  13.672  -2.818  -7.945
  501   1HB   LEU  60          1HB       LEU  60  14.787  -4.955  -6.100
  502   2HB   LEU  60          2HB       LEU  60  14.605  -3.244  -5.719
  503    HG   LEU  60           HG       LEU  60  12.319  -5.115  -6.416
  504   1HD1  LEU  60          1HD1      LEU  60  13.274  -4.005  -3.758
  505   2HD1  LEU  60          2HD1      LEU  60  11.737  -4.838  -3.994
  506   3HD1  LEU  60          3HD1      LEU  60  13.255  -5.699  -4.246
  507   1HD2  LEU  60          1HD2      LEU  60  12.514  -2.179  -5.736
  508   2HD2  LEU  60          2HD2      LEU  60  11.574  -2.964  -7.005
  509   3HD2  LEU  60          3HD2      LEU  60  11.055  -3.081  -5.327
  510    H    ASP  61           H        ASP  61  16.167  -5.396  -7.786
  511    HA   ASP  61           HA       ASP  61  18.411  -3.717  -7.933
  512   1HB   ASP  61          1HB       ASP  61  18.420  -6.240  -7.670
  513   2HB   ASP  61          2HB       ASP  61  18.150  -6.353  -9.409
  514    H    GLU  62           H        GLU  62  16.015  -4.377 -10.343
  515    HA   GLU  62           HA       GLU  62  17.704  -3.176 -12.494
  516   1HB   GLU  62          1HB       GLU  62  15.076  -4.627 -12.511
  517   2HB   GLU  62          2HB       GLU  62  15.768  -3.886 -13.945
  518   1HG   GLU  62          1HG       GLU  62  17.658  -5.359 -13.914
  519   2HG   GLU  62          2HG       GLU  62  17.263  -5.935 -12.296
  520    H    ASP  63           H        ASP  63  16.839  -1.569 -10.502
  521    HA   ASP  63           HA       ASP  63  14.516  -0.067 -10.571
  522   1HB   ASP  63          1HB       ASP  63  16.617   0.331  -9.196
  523   2HB   ASP  63          2HB       ASP  63  17.235   1.236 -10.577
  524    H    GLY  64           H        GLY  64  17.132  -0.105 -12.916
  525   1HA   GLY  64          1HA       GLY  64  17.405   0.878 -15.003
  526   2HA   GLY  64          2HA       GLY  64  15.665   0.596 -15.144
  527    H    ASP  65           H        ASP  65  15.669   2.678 -12.656
  528    HA   ASP  65           HA       ASP  65  15.594   5.075 -14.455
  529   1HB   ASP  65          1HB       ASP  65  14.142   6.056 -12.651
  530   2HB   ASP  65          2HB       ASP  65  13.461   4.641 -13.452
  531    H    GLY  66           H        GLY  66  17.044   3.996 -11.284
  532   1HA   GLY  66          1HA       GLY  66  19.182   4.960 -10.634
  533   2HA   GLY  66          2HA       GLY  66  18.689   6.466 -11.402
  534    H    GLU  67           H        GLU  67  15.921   6.153 -10.201
  535    HA   GLU  67           HA       GLU  67  16.480   6.381  -7.298
  536   1HB   GLU  67          1HB       GLU  67  15.378   8.629  -9.004
  537   2HB   GLU  67          2HB       GLU  67  15.143   8.567  -7.256
  538   1HG   GLU  67          1HG       GLU  67  17.624   8.415  -6.974
  539   2HG   GLU  67          2HG       GLU  67  17.800   8.626  -8.717
  540    H    CYS  68           H        CYS  68  14.788   5.495  -6.140
  541    HA   CYS  68           HA       CYS  68  12.270   4.872  -7.640
  542   1HB   CYS  68          1HB       CYS  68  13.031   3.645  -4.991
  543   2HB   CYS  68          2HB       CYS  68  12.013   2.985  -6.271
  544    HG   CYS  68           HG       CYS  68  15.086   2.859  -6.183
  545    H    ASP  69           H        ASP  69  10.460   5.971  -7.072
  546    HA   ASP  69           HA       ASP  69  10.553   7.853  -4.821
  547   1HB   ASP  69          1HB       ASP  69   8.268   7.215  -6.710
  548   2HB   ASP  69          2HB       ASP  69   8.407   8.633  -5.670
  549    H    PHE  70           H        PHE  70   8.111   7.902  -3.705
  550    HA   PHE  70           HA       PHE  70   8.087   5.482  -2.084
  551   1HB   PHE  70          1HB       PHE  70   7.532   7.736  -1.142
  552   2HB   PHE  70          2HB       PHE  70   6.091   7.775  -2.156
  553    HD1  PHE  70           HD1      PHE  70   4.341   5.920  -1.863
  554    HD2  PHE  70           HD2      PHE  70   7.518   6.619   0.944
  555    HE1  PHE  70           HE1      PHE  70   3.098   4.648  -0.138
  556    HE2  PHE  70           HE2      PHE  70   6.272   5.351   2.670
  557    HZ   PHE  70           HZ       PHE  70   4.062   4.363   2.129
  558    H    GLN  71           H        GLN  71   6.197   6.744  -4.772
  559    HA   GLN  71           HA       GLN  71   3.980   4.972  -4.599
  560   1HB   GLN  71          1HB       GLN  71   5.385   6.198  -6.987
  561   2HB   GLN  71          2HB       GLN  71   3.901   5.253  -7.126
  562   1HG   GLN  71          1HG       GLN  71   2.768   6.802  -5.569
  563   2HG   GLN  71          2HG       GLN  71   4.247   7.757  -5.449
  564   1HE2  GLN  71          2HE2      GLN  71   1.772   6.659  -7.803
  565   2HE2  GLN  71          1HE2      GLN  71   2.008   7.946  -8.886
  566    H    GLU  72           H        GLU  72   7.239   4.493  -5.944
  567    HA   GLU  72           HA       GLU  72   6.629   1.854  -6.989
  568   1HB   GLU  72          1HB       GLU  72   9.304   3.111  -6.287
  569   2HB   GLU  72          2HB       GLU  72   9.091   1.612  -7.192
  570   1HG   GLU  72          1HG       GLU  72   7.958   4.290  -8.054
  571   2HG   GLU  72          2HG       GLU  72   9.468   3.609  -8.661
  572    H    PHE  73           H        PHE  73   7.436   3.091  -3.863
  573    HA   PHE  73           HA       PHE  73   8.297   0.503  -2.732
  574   1HB   PHE  73          1HB       PHE  73   9.148   2.322  -1.479
  575   2HB   PHE  73          2HB       PHE  73   7.665   3.249  -1.649
  576    HD1  PHE  73           HD1      PHE  73   5.609   2.557  -0.366
  577    HD2  PHE  73           HD2      PHE  73   9.478   0.851   0.373
  578    HE1  PHE  73           HE1      PHE  73   4.823   1.731   1.835
  579    HE2  PHE  73           HE2      PHE  73   8.693   0.021   2.574
  580    HZ   PHE  73           HZ       PHE  73   6.365   0.462   3.306
  581    H    MET  74           H        MET  74   5.197   2.263  -2.876
  582    HA   MET  74           HA       MET  74   3.924   0.215  -1.258
  583   1HB   MET  74          1HB       MET  74   3.041   2.603  -1.790
  584   2HB   MET  74          2HB       MET  74   2.458   1.893  -3.297
  585   1HG   MET  74          1HG       MET  74   0.653   1.731  -1.721
  586   2HG   MET  74          2HG       MET  74   1.326   0.111  -1.895
  587   1HE   MET  74          1HE       MET  74   0.831  -1.090   0.049
  588   2HE   MET  74          2HE       MET  74   2.595  -1.207   0.039
  589   3HE   MET  74          3HE       MET  74   1.733  -0.941   1.552
  590    H    ALA  75           H        ALA  75   3.849   0.744  -4.864
  591    HA   ALA  75           HA       ALA  75   2.406  -1.600  -5.474
  592   1HB   ALA  75          1HB       ALA  75   4.648  -0.240  -6.989
  593   2HB   ALA  75          2HB       ALA  75   3.610  -1.497  -7.661
  594   3HB   ALA  75          3HB       ALA  75   2.918   0.051  -7.176
  595    H    PHE  76           H        PHE  76   5.980  -1.315  -5.218
  596    HA   PHE  76           HA       PHE  76   6.365  -4.109  -5.748
  597   1HB   PHE  76          1HB       PHE  76   8.076  -1.928  -4.587
  598   2HB   PHE  76          2HB       PHE  76   8.622  -3.594  -4.415
  599    HD1  PHE  76           HD1      PHE  76   8.232  -5.030  -6.723
  600    HD2  PHE  76           HD2      PHE  76   8.920  -0.797  -6.465
  601    HE1  PHE  76           HE1      PHE  76   9.034  -5.011  -9.060
  602    HE2  PHE  76           HE2      PHE  76   9.723  -0.781  -8.801
  603    HZ   PHE  76           HZ       PHE  76   9.786  -2.890 -10.103
  604    H    VAL  77           H        VAL  77   5.778  -2.319  -2.764
  605    HA   VAL  77           HA       VAL  77   6.383  -4.515  -0.990
  606    HB   VAL  77           HB       VAL  77   4.751  -1.984  -0.699
  607   1HG1  VAL  77          1HG1      VAL  77   5.064  -4.263   1.267
  608   2HG1  VAL  77          2HG1      VAL  77   4.704  -2.617   1.790
  609   3HG1  VAL  77          3HG1      VAL  77   3.575  -3.477   0.743
  610   1HG2  VAL  77          1HG2      VAL  77   7.343  -2.104  -0.697
  611   2HG2  VAL  77          2HG2      VAL  77   6.568  -1.247   0.635
  612   3HG2  VAL  77          3HG2      VAL  77   7.171  -2.887   0.874
  613    H    SER  78           H        SER  78   3.459  -3.507  -2.722
  614    HA   SER  78           HA       SER  78   1.672  -5.343  -1.420
  615   1HB   SER  78          1HB       SER  78   0.122  -4.772  -3.090
  616   2HB   SER  78          2HB       SER  78   1.156  -3.348  -3.030
  617    HG   SER  78           HG       SER  78   0.635  -4.720  -5.127
  618    H    MET  79           H        MET  79   3.466  -5.588  -4.519
  619    HA   MET  79           HA       MET  79   2.656  -8.138  -5.296
  620   1HB   MET  79          1HB       MET  79   5.450  -6.978  -5.524
  621   2HB   MET  79          2HB       MET  79   4.812  -8.314  -6.481
  622   1HG   MET  79          1HG       MET  79   3.231  -6.907  -7.580
  623   2HG   MET  79          2HG       MET  79   3.476  -5.602  -6.419
  624   1HE   MET  79          1HE       MET  79   4.948  -7.930  -8.884
  625   2HE   MET  79          2HE       MET  79   6.253  -7.078  -9.722
  626   3HE   MET  79          3HE       MET  79   6.529  -7.767  -8.124
  627    H    VAL  80           H        VAL  80   5.147  -7.319  -2.885
  628    HA   VAL  80           HA       VAL  80   5.990 -10.077  -2.539
  629    HB   VAL  80           HB       VAL  80   6.280  -7.690  -0.678
  630   1HG1  VAL  80          1HG1      VAL  80   7.584 -10.427  -0.695
  631   2HG1  VAL  80          2HG1      VAL  80   8.176  -9.064   0.258
  632   3HG1  VAL  80          3HG1      VAL  80   6.577  -9.737   0.578
  633   1HG2  VAL  80          1HG2      VAL  80   7.344  -7.464  -2.943
  634   2HG2  VAL  80          2HG2      VAL  80   8.514  -7.484  -1.622
  635   3HG2  VAL  80          3HG2      VAL  80   8.269  -8.928  -2.606
  636    H    THR  81           H        THR  81   3.645  -7.973  -0.871
  637    HA   THR  81           HA       THR  81   3.029  -9.895   1.193
  638    HB   THR  81           HB       THR  81   1.176  -7.772   0.074
  639    HG1  THR  81           HG1      THR  81   3.393  -7.126   0.750
  640   1HG2  THR  81          1HG2      THR  81   0.160  -9.392   1.634
  641   2HG2  THR  81          2HG2      THR  81   1.421  -9.043   2.816
  642   3HG2  THR  81          3HG2      THR  81   0.266  -7.790   2.364
  643    H    THR  82           H        THR  82   1.539  -9.115  -1.945
  644    HA   THR  82           HA       THR  82  -0.464 -11.202  -1.754
  645    HB   THR  82           HB       THR  82  -0.681 -10.745  -4.261
  646    HG1  THR  82           HG1      THR  82   0.414  -8.702  -4.788
  647   1HG2  THR  82          1HG2      THR  82  -0.844  -8.418  -2.325
  648   2HG2  THR  82          2HG2      THR  82  -1.669  -8.507  -3.881
  649   3HG2  THR  82          3HG2      THR  82  -2.095  -9.632  -2.592
  650    H    ALA  83           H        ALA  83   2.881 -11.156  -2.586
  651    HA   ALA  83           HA       ALA  83   3.085 -13.235  -4.482
  652   1HB   ALA  83          1HB       ALA  83   5.032 -11.927  -3.671
  653   2HB   ALA  83          2HB       ALA  83   4.916 -12.740  -2.111
  654   3HB   ALA  83          3HB       ALA  83   5.327 -13.660  -3.557
  655    H    CYS  84           H        CYS  84   2.399 -13.358  -1.046
  656    HA   CYS  84           HA       CYS  84   2.737 -16.233  -0.789
  657   1HB   CYS  84          1HB       CYS  84   2.748 -14.539   1.117
  658   2HB   CYS  84          2HB       CYS  84   0.997 -14.446   0.931
  659    HG   CYS  84           HG       CYS  84   0.804 -16.935   1.628
  660    H    HIS  85           H        HIS  85   1.045 -17.825  -0.743
  661    HA   HIS  85           HA       HIS  85  -0.941 -17.679  -2.704
  662   1HB   HIS  85          1HB       HIS  85  -2.078 -19.534  -1.487
  663   2HB   HIS  85          2HB       HIS  85  -0.341 -19.800  -1.632
  664    HD1  HIS  85           HD1      HIS  85  -0.328 -17.308   0.758
  665    HD2  HIS  85           HD2      HIS  85  -1.578 -21.281   0.929
  666    HE1  HIS  85           HE1      HIS  85  -0.310 -17.960   3.204
  667    H    GLU  86           H        GLU  86  -3.425 -17.841  -2.108
  668    HA   GLU  86           HA       GLU  86  -4.430 -15.358  -1.418
  669   1HB   GLU  86          1HB       GLU  86  -5.617 -18.105  -0.982
  670   2HB   GLU  86          2HB       GLU  86  -6.528 -16.626  -0.672
  671   1HG   GLU  86          1HG       GLU  86  -6.398 -15.944  -2.950
  672   2HG   GLU  86          2HG       GLU  86  -5.147 -17.133  -3.313
  673    H    PHE  87           H        PHE  87  -3.605 -14.282   0.373
  674    HA   PHE  87           HA       PHE  87  -3.095 -15.559   2.896
  675   1HB   PHE  87          1HB       PHE  87  -3.018 -13.198   3.781
  676   2HB   PHE  87          2HB       PHE  87  -1.956 -13.492   2.406
  677    HD1  PHE  87           HD1      PHE  87  -5.078 -11.897   3.533
  678    HD2  PHE  87           HD2      PHE  87  -2.412 -12.508   0.224
  679    HE1  PHE  87           HE1      PHE  87  -6.192 -10.057   2.300
  680    HE2  PHE  87           HE2      PHE  87  -3.532 -10.675  -1.018
  681    HZ   PHE  87           HZ       PHE  87  -5.421  -9.447   0.022
  682    H    PHE  88           H        PHE  88  -5.966 -14.242   1.428
  683    HA   PHE  88           HA       PHE  88  -7.555 -13.638   3.667
  684   1HB   PHE  88          1HB       PHE  88  -8.519 -15.205   1.259
  685   2HB   PHE  88          2HB       PHE  88  -9.476 -14.146   2.294
  686    HD1  PHE  88           HD1      PHE  88  -8.803 -11.654   2.414
  687    HD2  PHE  88           HD2      PHE  88  -7.419 -14.339  -0.641
  688    HE1  PHE  88           HE1      PHE  88  -8.230  -9.718   0.969
  689    HE2  PHE  88           HE2      PHE  88  -6.846 -12.405  -2.082
  690    HZ   PHE  88           HZ       PHE  88  -7.255 -10.097  -1.279
  691    H    GLU  89           H        GLU  89  -6.827 -16.776   2.212
  692    HA   GLU  89           HA       GLU  89  -8.262 -18.187   4.386
  693   1HB   GLU  89          1HB       GLU  89  -8.348 -18.841   1.878
  694   2HB   GLU  89          2HB       GLU  89  -6.724 -19.480   2.127
  695   1HG   GLU  89          1HG       GLU  89  -7.614 -20.859   4.021
  696   2HG   GLU  89          2HG       GLU  89  -9.236 -20.297   3.616
  697    H    HIS  90           H        HIS  90  -6.155 -16.770   5.382
  698    HA   HIS  90           HA       HIS  90  -3.619 -18.041   5.383
  699   1HB   HIS  90          1HB       HIS  90  -4.120 -15.774   6.339
  700   2HB   HIS  90          2HB       HIS  90  -4.908 -16.573   7.701
  701    HD1  HIS  90           HD1      HIS  90  -3.422 -17.653   9.471
  702    HD2  HIS  90           HD2      HIS  90  -1.262 -16.202   6.215
  703    HE1  HIS  90           HE1      HIS  90  -0.977 -17.791  10.115
  704    H    GLU  91           H        GLU  91  -4.235 -20.339   5.429
  705    HA   GLU  91           HA       GLU  91  -5.681 -21.629   7.458
  706   1HB   GLU  91          1HB       GLU  91  -3.195 -22.574   5.997
  707   2HB   GLU  91          2HB       GLU  91  -4.233 -23.617   6.970
  708   1HG   GLU  91          1HG       GLU  91  -5.324 -21.948   4.697
  709   2HG   GLU  91          2HG       GLU  91  -4.697 -23.577   4.444
  710   1H    MET   0          1H        MET   0   9.802  -7.295  15.660
  711   2H    MET   0          2H        MET   0   8.997  -7.632  17.117
  712   3H    MET   0          3H        MET   0   9.020  -8.786  15.868
  713    HA   MET   0           HA       MET   0   7.649  -7.442  14.482
  714   1HB   MET   0          1HB       MET   0   6.685  -7.653  17.348
  715   2HB   MET   0          2HB       MET   0   5.632  -7.230  15.996
  716   1HG   MET   0          1HG       MET   0   5.945  -9.342  14.951
  717   2HG   MET   0          2HG       MET   0   7.339  -9.723  15.961
  718   1HE   MET   0          1HE       MET   0   3.695  -9.728  15.378
  719   2HE   MET   0          2HE       MET   0   2.896 -10.082  16.907
  720   3HE   MET   0          3HE       MET   0   3.549  -8.473  16.617
  721    H    SER   1           H        SER   1   8.191  -5.408  13.760
  722    HA   SER   1           HA       SER   1   8.496  -3.170  15.643
  723   1HB   SER   1          1HB       SER   1   9.104  -1.871  13.697
  724   2HB   SER   1          2HB       SER   1   9.900  -3.436  13.560
  725    HG   SER   1           HG       SER   1   8.310  -4.077  12.122
  726    H    GLU   2           H        GLU   2   7.271  -1.054  14.918
  727    HA   GLU   2           HA       GLU   2   4.478  -1.499  15.313
  728   1HB   GLU   2          1HB       GLU   2   5.725   0.974  14.081
  729   2HB   GLU   2          2HB       GLU   2   4.216   0.875  14.991
  730   1HG   GLU   2          1HG       GLU   2   7.011   0.398  16.073
  731   2HG   GLU   2          2HG       GLU   2   5.957   1.761  16.451
  732    H    LEU   3           H        LEU   3   6.422  -1.099  12.394
  733    HA   LEU   3           HA       LEU   3   4.270  -0.714  10.557
  734   1HB   LEU   3          1HB       LEU   3   6.917  -0.598  10.270
  735   2HB   LEU   3          2HB       LEU   3   6.720  -2.266   9.742
  736    HG   LEU   3           HG       LEU   3   5.282   0.144   8.580
  737   1HD1  LEU   3          1HD1      LEU   3   7.726  -0.062   8.032
  738   2HD1  LEU   3          2HD1      LEU   3   7.390  -1.651   7.345
  739   3HD1  LEU   3          3HD1      LEU   3   6.673  -0.211   6.624
  740   1HD2  LEU   3          1HD2      LEU   3   5.143  -2.824   8.010
  741   2HD2  LEU   3          2HD2      LEU   3   3.815  -1.711   8.335
  742   3HD2  LEU   3          3HD2      LEU   3   4.677  -1.626   6.802
  743    H    GLU   4           H        GLU   4   6.008  -3.747  11.424
  744    HA   GLU   4           HA       GLU   4   4.482  -5.516   9.880
  745   1HB   GLU   4          1HB       GLU   4   5.554  -6.004  12.677
  746   2HB   GLU   4          2HB       GLU   4   5.129  -7.248  11.501
  747   1HG   GLU   4          1HG       GLU   4   6.845  -6.406   9.958
  748   2HG   GLU   4          2HG       GLU   4   7.255  -5.125  11.098
  749    H    LYS   5           H        LYS   5   3.844  -4.394  13.198
  750    HA   LYS   5           HA       LYS   5   1.515  -5.803  13.804
  751   1HB   LYS   5          1HB       LYS   5   2.663  -4.205  15.317
  752   2HB   LYS   5          2HB       LYS   5   2.007  -2.871  14.366
  753   1HG   LYS   5          1HG       LYS   5  -0.277  -3.594  14.872
  754   2HG   LYS   5          2HG       LYS   5   0.337  -4.991  15.757
  755   1HD   LYS   5          1HD       LYS   5   1.305  -3.609  17.454
  756   2HD   LYS   5          2HD       LYS   5   1.062  -2.148  16.493
  757   1HE   LYS   5          1HE       LYS   5  -1.205  -3.894  17.489
  758   2HE   LYS   5          2HE       LYS   5  -0.629  -2.459  18.338
  759   1HZ   LYS   5          1HZ       LYS   5  -1.594  -2.488  15.532
  760   2HZ   LYS   5          2HZ       LYS   5  -2.530  -2.013  16.870
  761   3HZ   LYS   5          3HZ       LYS   5  -1.154  -1.120  16.438
  762    H    ALA   6           H        ALA   6   1.904  -2.878  11.855
  763    HA   ALA   6           HA       ALA   6  -0.943  -2.549  11.330
  764   1HB   ALA   6          1HB       ALA   6   1.601  -1.231  10.423
  765   2HB   ALA   6          2HB       ALA   6   0.119  -0.939   9.514
  766   3HB   ALA   6          3HB       ALA   6   0.203  -0.512  11.221
  767    H    MET   7           H        MET   7   1.695  -4.234   9.712
  768    HA   MET   7           HA       MET   7   0.428  -4.440   7.152
  769   1HB   MET   7          1HB       MET   7   2.846  -5.128   7.889
  770   2HB   MET   7          2HB       MET   7   2.105  -6.672   8.305
  771   1HG   MET   7          1HG       MET   7   2.825  -6.943   6.057
  772   2HG   MET   7          2HG       MET   7   1.095  -6.620   5.926
  773   1HE   MET   7          1HE       MET   7   0.387  -5.355   4.041
  774   2HE   MET   7          2HE       MET   7   1.485  -4.455   2.997
  775   3HE   MET   7          3HE       MET   7   1.805  -6.153   3.346
  776    H    VAL   8           H        VAL   8   0.324  -6.538  10.027
  777    HA   VAL   8           HA       VAL   8  -1.531  -8.436   8.886
  778    HB   VAL   8           HB       VAL   8  -1.233  -7.892  11.842
  779   1HG1  VAL   8          1HG1      VAL   8  -2.878  -9.591  11.027
  780   2HG1  VAL   8          2HG1      VAL   8  -1.552 -10.447  10.238
  781   3HG1  VAL   8          3HG1      VAL   8  -1.588 -10.304  11.995
  782   1HG2  VAL   8          1HG2      VAL   8   0.691  -9.319   9.980
  783   2HG2  VAL   8          2HG2      VAL   8   1.036  -7.904  10.975
  784   3HG2  VAL   8          3HG2      VAL   8   0.731  -9.465  11.737
  785    H    ALA   9           H        ALA   9  -1.933  -5.460  10.783
  786    HA   ALA   9           HA       ALA   9  -4.695  -5.725  11.418
  787   1HB   ALA   9          1HB       ALA   9  -3.096  -3.235  10.783
  788   2HB   ALA   9          2HB       ALA   9  -4.674  -3.255  11.564
  789   3HB   ALA   9          3HB       ALA   9  -3.282  -3.969  12.377
  790    H    LEU  10           H        LEU  10  -3.115  -4.135   8.640
  791    HA   LEU  10           HA       LEU  10  -5.324  -3.186   7.244
  792   1HB   LEU  10          1HB       LEU  10  -2.718  -4.367   6.316
  793   2HB   LEU  10          2HB       LEU  10  -3.899  -3.756   5.159
  794    HG   LEU  10           HG       LEU  10  -3.095  -2.018   7.490
  795   1HD1  LEU  10          1HD1      LEU  10  -1.518  -2.448   4.939
  796   2HD1  LEU  10          2HD1      LEU  10  -1.312  -1.047   5.990
  797   3HD1  LEU  10          3HD1      LEU  10  -0.951  -2.661   6.595
  798   1HD2  LEU  10          1HD2      LEU  10  -4.948  -1.312   5.988
  799   2HD2  LEU  10          2HD2      LEU  10  -3.567  -0.227   5.850
  800   3HD2  LEU  10          3HD2      LEU  10  -3.866  -1.439   4.606
  801    H    ILE  11           H        ILE  11  -3.717  -6.305   6.699
  802    HA   ILE  11           HA       ILE  11  -5.531  -7.411   4.875
  803    HB   ILE  11           HB       ILE  11  -3.910  -8.822   7.014
  804   1HG1  ILE  11          1HG1      ILE  11  -3.313  -8.442   4.068
  805   2HG1  ILE  11          2HG1      ILE  11  -2.717  -7.343   5.313
  806   1HG2  ILE  11          1HG2      ILE  11  -5.346  -9.826   4.543
  807   2HG2  ILE  11          2HG2      ILE  11  -4.094 -10.752   5.374
  808   3HG2  ILE  11          3HG2      ILE  11  -5.595 -10.348   6.208
  809   1HD1  ILE  11          1HD1      ILE  11  -2.262 -10.318   5.534
  810   2HD1  ILE  11          2HD1      ILE  11  -1.177  -9.300   4.588
  811   3HD1  ILE  11          3HD1      ILE  11  -1.380  -9.004   6.313
  812    H    ASP  12           H        ASP  12  -5.681  -7.483   8.451
  813    HA   ASP  12           HA       ASP  12  -7.950  -9.231   8.450
  814   1HB   ASP  12          1HB       ASP  12  -6.849  -7.355  10.567
  815   2HB   ASP  12          2HB       ASP  12  -8.242  -8.398  10.858
  816    H    VAL  13           H        VAL  13  -7.645  -5.672   8.441
  817    HA   VAL  13           HA       VAL  13 -10.498  -5.273   8.804
  818    HB   VAL  13           HB       VAL  13  -8.433  -3.435   7.524
  819   1HG1  VAL  13          1HG1      VAL  13 -11.241  -2.951   8.552
  820   2HG1  VAL  13          2HG1      VAL  13 -10.106  -1.660   8.160
  821   3HG1  VAL  13          3HG1      VAL  13 -10.665  -2.755   6.896
  822   1HG2  VAL  13          1HG2      VAL  13  -8.000  -4.127   9.921
  823   2HG2  VAL  13          2HG2      VAL  13  -8.227  -2.393   9.689
  824   3HG2  VAL  13          3HG2      VAL  13  -9.535  -3.375  10.346
  825    H    PHE  14           H        PHE  14  -8.418  -5.574   5.940
  826    HA   PHE  14           HA       PHE  14 -10.499  -5.055   4.051
  827   1HB   PHE  14          1HB       PHE  14  -8.095  -5.229   3.424
  828   2HB   PHE  14          2HB       PHE  14  -8.150  -6.960   3.764
  829    HD1  PHE  14           HD1      PHE  14  -9.733  -8.430   2.445
  830    HD2  PHE  14           HD2      PHE  14  -8.919  -4.352   1.365
  831    HE1  PHE  14           HE1      PHE  14 -10.637  -8.852   0.174
  832    HE2  PHE  14           HE2      PHE  14  -9.820  -4.775  -0.905
  833    HZ   PHE  14           HZ       PHE  14 -10.680  -7.023  -1.500
  834    H    HIS  15           H        HIS  15  -9.576  -7.925   5.877
  835    HA   HIS  15           HA       HIS  15 -11.410  -9.694   4.471
  836   1HB   HIS  15          1HB       HIS  15  -9.340 -10.459   5.691
  837   2HB   HIS  15          2HB       HIS  15 -10.166 -10.087   7.206
  838    HD1  HIS  15           HD1      HIS  15 -11.570 -11.930   8.147
  839    HD2  HIS  15           HD2      HIS  15 -10.916 -12.428   4.060
  840    HE1  HIS  15           HE1      HIS  15 -12.619 -14.147   7.520
  841    H    GLN  16           H        GLN  16 -11.552  -7.659   7.329
  842    HA   GLN  16           HA       GLN  16 -13.805  -8.703   8.641
  843   1HB   GLN  16          1HB       GLN  16 -12.374  -6.777   9.417
  844   2HB   GLN  16          2HB       GLN  16 -13.227  -5.751   8.264
  845   1HG   GLN  16          1HG       GLN  16 -14.319  -5.494  10.400
  846   2HG   GLN  16          2HG       GLN  16 -15.387  -6.451   9.375
  847   1HE2  GLN  16          1HE2      GLN  16 -12.453  -7.459  11.216
  848   2HE2  GLN  16          2HE2      GLN  16 -13.256  -8.644  12.128
  849    H    TYR  17           H        TYR  17 -13.708  -6.434   5.883
  850    HA   TYR  17           HA       TYR  17 -16.584  -6.187   5.740
  851   1HB   TYR  17          1HB       TYR  17 -14.343  -5.597   3.793
  852   2HB   TYR  17          2HB       TYR  17 -16.038  -5.349   3.372
  853    HD1  TYR  17           HD1      TYR  17 -13.606  -4.578   6.122
  854    HD2  TYR  17           HD2      TYR  17 -17.016  -3.268   3.859
  855    HE1  TYR  17           HE1      TYR  17 -13.565  -2.407   7.318
  856    HE2  TYR  17           HE2      TYR  17 -16.973  -1.095   5.055
  857    HH   TYR  17           HH       TYR  17 -15.603   0.267   6.346
  858    H    SER  18           H        SER  18 -14.179  -8.161   3.987
  859    HA   SER  18           HA       SER  18 -16.390  -9.659   2.668
  860   1HB   SER  18          1HB       SER  18 -14.340  -8.840   1.393
  861   2HB   SER  18          2HB       SER  18 -13.409 -10.035   2.292
  862    HG   SER  18           HG       SER  18 -14.074 -11.365   0.815
  863    H    GLY  19           H        GLY  19 -16.627 -10.322   5.253
  864   1HA   GLY  19          1HA       GLY  19 -15.141 -12.914   5.564
  865   2HA   GLY  19          2HA       GLY  19 -15.661 -11.929   6.936
  866    H    ARG  20           H        ARG  20 -18.129 -11.328   5.123
  867    HA   ARG  20           HA       ARG  20 -19.961 -13.240   6.332
  868   1HB   ARG  20          1HB       ARG  20 -20.438 -10.847   5.377
  869   2HB   ARG  20          2HB       ARG  20 -20.517 -11.667   3.818
  870   1HG   ARG  20          1HG       ARG  20 -22.222 -13.225   4.777
  871   2HG   ARG  20          2HG       ARG  20 -22.202 -12.271   6.262
  872   1HD   ARG  20          1HD       ARG  20 -22.922 -10.281   5.035
  873   2HD   ARG  20          2HD       ARG  20 -22.862 -11.172   3.513
  874    HE   ARG  20           HE       ARG  20 -25.077 -11.760   4.055
  875   1HH1  ARG  20          1HH1      ARG  20 -24.338 -10.389   6.869
  876   2HH1  ARG  20          2HH1      ARG  20 -24.982 -11.610   7.916
  877   1HH2  ARG  20          1HH2      ARG  20 -25.352 -13.952   5.383
  878   2HH2  ARG  20          2HH2      ARG  20 -25.564 -13.629   7.071
  879    H    GLU  21           H        GLU  21 -18.207 -13.213   3.264
  880    HA   GLU  21           HA       GLU  21 -18.968 -16.062   3.029
  881   1HB   GLU  21          1HB       GLU  21 -19.606 -13.956   0.948
  882   2HB   GLU  21          2HB       GLU  21 -19.423 -15.655   0.511
  883   1HG   GLU  21          1HG       GLU  21 -21.167 -16.206   2.251
  884   2HG   GLU  21          2HG       GLU  21 -21.437 -14.471   2.442
  885    H    GLY  22           H        GLY  22 -17.161 -13.336   1.588
  886   1HA   GLY  22          1HA       GLY  22 -15.073 -13.327   0.510
  887   2HA   GLY  22          2HA       GLY  22 -14.608 -14.385   1.834
  888    H    ASP  23           H        ASP  23 -17.135 -15.593  -0.152
  889    HA   ASP  23           HA       ASP  23 -15.867 -17.986  -0.837
  890   1HB   ASP  23          1HB       ASP  23 -17.937 -16.411  -2.401
  891   2HB   ASP  23          2HB       ASP  23 -17.460 -18.061  -2.808
  892    H    LYS  24           H        LYS  24 -16.127 -15.109  -2.970
  893    HA   LYS  24           HA       LYS  24 -13.822 -16.120  -4.554
  894   1HB   LYS  24          1HB       LYS  24 -15.779 -13.835  -4.914
  895   2HB   LYS  24          2HB       LYS  24 -14.326 -13.976  -5.901
  896   1HG   LYS  24          1HG       LYS  24 -16.273 -15.018  -7.017
  897   2HG   LYS  24          2HG       LYS  24 -15.030 -16.214  -6.645
  898   1HD   LYS  24          1HD       LYS  24 -16.268 -17.164  -4.895
  899   2HD   LYS  24          2HD       LYS  24 -17.243 -15.711  -4.660
  900   1HE   LYS  24          1HE       LYS  24 -18.464 -16.116  -6.709
  901   2HE   LYS  24          2HE       LYS  24 -17.390 -17.445  -7.143
  902   1HZ   LYS  24          1HZ       LYS  24 -18.638 -17.682  -4.544
  903   2HZ   LYS  24          2HZ       LYS  24 -19.716 -17.743  -5.856
  904   3HZ   LYS  24          3HZ       LYS  24 -18.429 -18.847  -5.759
  905    H    HIS  25           H        HIS  25 -12.249 -14.155  -5.128
  906    HA   HIS  25           HA       HIS  25 -11.659 -12.593  -2.630
  907   1HB   HIS  25          1HB       HIS  25  -9.296 -12.962  -2.978
  908   2HB   HIS  25          2HB       HIS  25 -10.080 -14.541  -3.021
  909    HD1  HIS  25           HD1      HIS  25 -10.745 -15.345  -5.594
  910    HD2  HIS  25           HD2      HIS  25  -7.740 -12.482  -5.202
  911    HE1  HIS  25           HE1      HIS  25  -9.471 -15.337  -7.784
  912    H    LYS  26           H        LYS  26 -13.250 -11.521  -4.525
  913    HA   LYS  26           HA       LYS  26 -11.470  -9.565  -5.917
  914   1HB   LYS  26          1HB       LYS  26 -13.959 -10.919  -6.982
  915   2HB   LYS  26          2HB       LYS  26 -13.216  -9.510  -7.737
  916   1HG   LYS  26          1HG       LYS  26 -11.117 -10.753  -8.033
  917   2HG   LYS  26          2HG       LYS  26 -11.827 -12.160  -7.238
  918   1HD   LYS  26          1HD       LYS  26 -13.637 -12.107  -9.025
  919   2HD   LYS  26          2HD       LYS  26 -12.645 -10.920  -9.876
  920   1HE   LYS  26          1HE       LYS  26 -11.939 -13.783  -9.204
  921   2HE   LYS  26          2HE       LYS  26 -12.054 -13.043 -10.800
  922   1HZ   LYS  26          1HZ       LYS  26 -10.256 -11.488  -9.458
  923   2HZ   LYS  26          2HZ       LYS  26  -9.862 -13.066  -8.968
  924   3HZ   LYS  26          3HZ       LYS  26  -9.885 -12.674 -10.618
  925    H    LEU  27           H        LEU  27 -12.242  -7.428  -5.916
  926    HA   LEU  27           HA       LEU  27 -14.734  -6.907  -4.315
  927   1HB   LEU  27          1HB       LEU  27 -12.502  -6.359  -3.179
  928   2HB   LEU  27          2HB       LEU  27 -12.305  -5.115  -4.407
  929    HG   LEU  27           HG       LEU  27 -14.621  -4.257  -3.721
  930   1HD1  LEU  27          1HD1      LEU  27 -14.118  -6.307  -1.559
  931   2HD1  LEU  27          2HD1      LEU  27 -15.039  -4.849  -1.195
  932   3HD1  LEU  27          3HD1      LEU  27 -15.611  -5.959  -2.431
  933   1HD2  LEU  27          1HD2      LEU  27 -12.418  -3.218  -3.082
  934   2HD2  LEU  27          2HD2      LEU  27 -13.697  -2.941  -1.903
  935   3HD2  LEU  27          3HD2      LEU  27 -12.463  -4.163  -1.594
  936    H    LYS  28           H        LYS  28 -16.086  -5.271  -5.153
  937    HA   LYS  28           HA       LYS  28 -15.499  -4.532  -7.958
  938   1HB   LYS  28          1HB       LYS  28 -17.999  -4.278  -6.258
  939   2HB   LYS  28          2HB       LYS  28 -17.894  -3.753  -7.939
  940   1HG   LYS  28          1HG       LYS  28 -17.484  -5.978  -8.710
  941   2HG   LYS  28          2HG       LYS  28 -17.195  -6.563  -7.072
  942   1HD   LYS  28          1HD       LYS  28 -19.571  -6.008  -6.507
  943   2HD   LYS  28          2HD       LYS  28 -19.833  -5.588  -8.201
  944   1HE   LYS  28          1HE       LYS  28 -19.409  -7.823  -8.924
  945   2HE   LYS  28          2HE       LYS  28 -18.757  -8.284  -7.352
  946   1HZ   LYS  28          1HZ       LYS  28 -21.559  -7.399  -7.771
  947   2HZ   LYS  28          2HZ       LYS  28 -21.079  -9.028  -7.769
  948   3HZ   LYS  28          3HZ       LYS  28 -20.892  -8.091  -6.368
  949    H    LYS  29           H        LYS  29 -15.612  -2.316  -8.675
  950    HA   LYS  29           HA       LYS  29 -14.331  -0.389  -7.033
  951   1HB   LYS  29          1HB       LYS  29 -14.845   1.213  -8.752
  952   2HB   LYS  29          2HB       LYS  29 -14.423  -0.313  -9.514
  953   1HG   LYS  29          1HG       LYS  29 -17.265   0.678  -9.075
  954   2HG   LYS  29          2HG       LYS  29 -16.379   0.778 -10.584
  955   1HD   LYS  29          1HD       LYS  29 -16.073  -1.792 -10.343
  956   2HD   LYS  29          2HD       LYS  29 -17.391  -1.691  -9.179
  957   1HE   LYS  29          1HE       LYS  29 -18.629  -0.350 -11.041
  958   2HE   LYS  29          2HE       LYS  29 -17.439  -1.080 -12.120
  959   1HZ   LYS  29          1HZ       LYS  29 -18.163  -3.213 -10.759
  960   2HZ   LYS  29          2HZ       LYS  29 -19.604  -2.328 -10.619
  961   3HZ   LYS  29          3HZ       LYS  29 -18.989  -2.706 -12.156
  962    H    SER  30           H        SER  30 -17.774  -0.938  -7.659
  963    HA   SER  30           HA       SER  30 -18.825   1.369  -6.413
  964   1HB   SER  30          1HB       SER  30 -20.875  -0.093  -6.065
  965   2HB   SER  30          2HB       SER  30 -20.281   0.020  -7.719
  966    HG   SER  30           HG       SER  30 -20.686  -2.138  -7.137
  967    H    GLU  31           H        GLU  31 -17.969  -1.790  -5.003
  968    HA   GLU  31           HA       GLU  31 -18.943  -0.964  -2.388
  969   1HB   GLU  31          1HB       GLU  31 -17.351  -3.380  -3.297
  970   2HB   GLU  31          2HB       GLU  31 -17.797  -3.119  -1.610
  971   1HG   GLU  31          1HG       GLU  31 -20.187  -2.969  -2.296
  972   2HG   GLU  31          2HG       GLU  31 -19.709  -3.336  -3.953
  973    H    LEU  32           H        LEU  32 -15.873  -1.085  -4.082
  974    HA   LEU  32           HA       LEU  32 -14.154  -0.537  -1.851
  975   1HB   LEU  32          1HB       LEU  32 -13.186  -1.217  -3.989
  976   2HB   LEU  32          2HB       LEU  32 -13.921   0.161  -4.802
  977    HG   LEU  32           HG       LEU  32 -12.507   1.711  -3.583
  978   1HD1  LEU  32          1HD1      LEU  32 -11.739  -0.767  -2.039
  979   2HD1  LEU  32          2HD1      LEU  32 -10.669   0.635  -2.097
  980   3HD1  LEU  32          3HD1      LEU  32 -12.284   0.789  -1.419
  981   1HD2  LEU  32          1HD2      LEU  32 -11.575   0.584  -5.605
  982   2HD2  LEU  32          2HD2      LEU  32 -10.323   1.039  -4.451
  983   3HD2  LEU  32          3HD2      LEU  32 -10.852  -0.639  -4.557
  984    H    LYS  33           H        LYS  33 -15.972   1.634  -4.057
  985    HA   LYS  33           HA       LYS  33 -14.943   4.039  -3.106
  986   1HB   LYS  33          1HB       LYS  33 -16.604   3.794  -4.980
  987   2HB   LYS  33          2HB       LYS  33 -17.864   3.554  -3.768
  988   1HG   LYS  33          1HG       LYS  33 -17.503   5.753  -2.847
  989   2HG   LYS  33          2HG       LYS  33 -16.063   5.988  -3.839
  990   1HD   LYS  33          1HD       LYS  33 -17.412   5.957  -5.874
  991   2HD   LYS  33          2HD       LYS  33 -18.864   5.605  -4.936
  992   1HE   LYS  33          1HE       LYS  33 -17.168   8.093  -4.588
  993   2HE   LYS  33          2HE       LYS  33 -18.652   8.029  -5.536
  994   1HZ   LYS  33          1HZ       LYS  33 -19.771   7.205  -3.482
  995   2HZ   LYS  33          2HZ       LYS  33 -18.350   7.555  -2.625
  996   3HZ   LYS  33          3HZ       LYS  33 -19.212   8.807  -3.386
  997    H    GLU  34           H        GLU  34 -17.909   2.411  -1.933
  998    HA   GLU  34           HA       GLU  34 -18.398   4.041   0.315
  999   1HB   GLU  34          1HB       GLU  34 -18.758   1.035   0.103
 1000   2HB   GLU  34          2HB       GLU  34 -19.507   2.069   1.321
 1001   1HG   GLU  34          1HG       GLU  34 -20.742   3.280  -0.369
 1002   2HG   GLU  34          2HG       GLU  34 -19.877   2.448  -1.662
 1003    H    LEU  35           H        LEU  35 -16.121   1.329  -0.029
 1004    HA   LEU  35           HA       LEU  35 -15.337   1.322   2.752
 1005   1HB   LEU  35          1HB       LEU  35 -14.959  -0.583   1.150
 1006   2HB   LEU  35          2HB       LEU  35 -13.727   0.392   0.362
 1007    HG   LEU  35           HG       LEU  35 -12.656   0.589   2.728
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.563  -1.737   3.112
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.127  -1.498   4.102
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.413  -0.294   4.115
 1011   1HD2  LEU  35          1HD2      LEU  35 -11.716  -0.717   0.841
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.441  -1.518   2.388
 1013   3HD2  LEU  35          3HD2      LEU  35 -12.715  -2.091   1.313
 1014    H    ILE  36           H        ILE  36 -14.094   3.057  -0.115
 1015    HA   ILE  36           HA       ILE  36 -11.745   4.146   1.080
 1016    HB   ILE  36           HB       ILE  36 -13.625   5.211  -1.043
 1017   1HG1  ILE  36          1HG1      ILE  36 -10.827   4.029  -1.159
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.306   3.146  -1.524
 1019   1HG2  ILE  36          1HG2      ILE  36 -10.975   6.335  -0.060
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.724   6.797  -1.584
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.534   7.157  -0.064
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.793   4.932  -3.276
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.144   5.500  -3.023
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.431   3.869  -3.629
 1025    H    ASN  37           H        ASN  37 -15.150   5.046   1.267
 1026    HA   ASN  37           HA       ASN  37 -14.825   7.610   2.443
 1027   1HB   ASN  37          1HB       ASN  37 -17.094   5.623   2.683
 1028   2HB   ASN  37          2HB       ASN  37 -17.183   7.305   3.204
 1029   1HD2  ASN  37          2HD2      ASN  37 -18.390   8.399   1.641
 1030   2HD2  ASN  37          1HD2      ASN  37 -18.157   8.260  -0.036
 1031    H    ASN  38           H        ASN  38 -15.650   4.518   4.091
 1032    HA   ASN  38           HA       ASN  38 -15.257   5.761   6.694
 1033   1HB   ASN  38          1HB       ASN  38 -15.673   2.853   5.945
 1034   2HB   ASN  38          2HB       ASN  38 -15.740   3.500   7.584
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.751   4.263   8.274
 1036   2HD2  ASN  38          1HD2      ASN  38 -19.063   4.589   7.248
 1037    H    GLU  39           H        GLU  39 -12.949   4.934   4.544
 1038    HA   GLU  39           HA       GLU  39 -11.062   3.992   6.698
 1039   1HB   GLU  39          1HB       GLU  39 -11.156   3.311   3.749
 1040   2HB   GLU  39          2HB       GLU  39  -9.750   2.992   4.764
 1041   1HG   GLU  39          1HG       GLU  39 -11.376   1.737   6.326
 1042   2HG   GLU  39          2HG       GLU  39 -12.524   1.807   4.988
 1043    H    LEU  40           H        LEU  40 -11.609   6.236   4.042
 1044    HA   LEU  40           HA       LEU  40  -8.990   7.555   4.717
 1045   1HB   LEU  40          1HB       LEU  40 -10.393   7.184   2.072
 1046   2HB   LEU  40          2HB       LEU  40  -9.241   8.496   2.305
 1047    HG   LEU  40           HG       LEU  40  -8.449   5.690   3.086
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.640   6.808   0.290
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.437   5.584   0.698
 1050   3HD1  LEU  40          3HD1      LEU  40  -9.154   5.230   0.885
 1051   1HD2  LEU  40          1HD2      LEU  40  -6.956   8.116   2.020
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.926   7.516   3.678
 1053   3HD2  LEU  40          3HD2      LEU  40  -6.205   6.565   2.384
 1054    H    SER  41           H        SER  41 -11.818   7.933   5.774
 1055    HA   SER  41           HA       SER  41 -12.725  10.503   4.758
 1056   1HB   SER  41          1HB       SER  41 -14.459   9.359   5.815
 1057   2HB   SER  41          2HB       SER  41 -13.414   8.752   7.097
 1058    HG   SER  41           HG       SER  41 -14.301  10.358   8.153
 1059    H    HIS  42           H        HIS  42 -10.416   9.489   7.193
 1060    HA   HIS  42           HA       HIS  42 -10.356  12.027   8.589
 1061   1HB   HIS  42          1HB       HIS  42  -9.549   9.954   9.649
 1062   2HB   HIS  42          2HB       HIS  42  -8.277   9.826   8.433
 1063    HD1  HIS  42           HD1      HIS  42  -6.610  11.999   8.337
 1064    HD2  HIS  42           HD2      HIS  42  -8.817  11.494  11.836
 1065    HE1  HIS  42           HE1      HIS  42  -5.495  13.435  10.099
 1066    H    PHE  43           H        PHE  43  -8.182  10.511   6.186
 1067    HA   PHE  43           HA       PHE  43  -6.453  12.767   5.931
 1068   1HB   PHE  43          1HB       PHE  43  -7.119  10.502   4.036
 1069   2HB   PHE  43          2HB       PHE  43  -5.880  11.709   3.690
 1070    HD1  PHE  43           HD1      PHE  43  -6.863   8.945   5.940
 1071    HD2  PHE  43           HD2      PHE  43  -3.786  11.762   4.914
 1072    HE1  PHE  43           HE1      PHE  43  -5.253   7.702   7.359
 1073    HE2  PHE  43           HE2      PHE  43  -2.175  10.519   6.333
 1074    HZ   PHE  43           HZ       PHE  43  -2.908   8.489   7.555
 1075    H    LEU  44           H        LEU  44  -9.659  12.234   4.854
 1076    HA   LEU  44           HA       LEU  44  -9.856  13.676   2.475
 1077   1HB   LEU  44          1HB       LEU  44 -11.664  12.516   4.083
 1078   2HB   LEU  44          2HB       LEU  44 -11.937  14.179   4.581
 1079    HG   LEU  44           HG       LEU  44 -13.473  13.675   2.786
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.145  15.897   2.830
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.288  15.246   1.431
 1082   3HD1  LEU  44          3HD1      LEU  44 -13.031  15.492   1.359
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.713  11.844   1.865
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.966  12.540   0.843
 1085   3HD2  LEU  44          3HD2      LEU  44 -11.319  13.161   0.761
 1086    H    GLU  45           H        GLU  45  -9.490  14.947   5.762
 1087    HA   GLU  45           HA       GLU  45  -9.957  17.701   4.994
 1088   1HB   GLU  45          1HB       GLU  45 -10.135  16.796   7.349
 1089   2HB   GLU  45          2HB       GLU  45  -8.373  16.727   7.382
 1090   1HG   GLU  45          1HG       GLU  45  -8.282  19.154   6.879
 1091   2HG   GLU  45          2HG       GLU  45 -10.045  19.213   6.901
 1092    H    GLU  46           H        GLU  46  -7.064  15.685   5.314
 1093    HA   GLU  46           HA       GLU  46  -5.291  17.941   4.655
 1094   1HB   GLU  46          1HB       GLU  46  -4.823  14.986   5.103
 1095   2HB   GLU  46          2HB       GLU  46  -3.536  16.097   4.637
 1096   1HG   GLU  46          1HG       GLU  46  -4.093  17.498   6.639
 1097   2HG   GLU  46          2HG       GLU  46  -5.252  16.262   7.131
 1098    H    ILE  47           H        ILE  47  -6.894  17.962   2.551
 1099    HA   ILE  47           HA       ILE  47  -5.416  16.491   0.380
 1100    HB   ILE  47           HB       ILE  47  -8.326  17.322   0.308
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.760  15.506   2.041
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.983  15.105   0.845
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.595  15.595  -1.479
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.348  15.716  -1.624
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.341  17.139  -1.882
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.060  14.323   0.600
 1107   2HD1  ILE  47          2HD1      ILE  47  -7.319  13.270   1.233
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.382  13.804  -0.442
 1109    H    LYS  48           H        LYS  48  -4.152  18.032  -0.565
 1110    HA   LYS  48           HA       LYS  48  -5.152  20.808  -0.769
 1111   1HB   LYS  48          1HB       LYS  48  -2.529  19.618  -1.729
 1112   2HB   LYS  48          2HB       LYS  48  -2.907  21.333  -1.600
 1113   1HG   LYS  48          1HG       LYS  48  -2.984  19.446   0.770
 1114   2HG   LYS  48          2HG       LYS  48  -1.545  20.362   0.322
 1115   1HD   LYS  48          1HD       LYS  48  -3.075  22.450   0.414
 1116   2HD   LYS  48          2HD       LYS  48  -4.213  21.412   1.273
 1117   1HE   LYS  48          1HE       LYS  48  -2.397  20.863   2.909
 1118   2HE   LYS  48          2HE       LYS  48  -1.364  22.038   2.095
 1119   1HZ   LYS  48          1HZ       LYS  48  -3.753  23.327   2.559
 1120   2HZ   LYS  48          2HZ       LYS  48  -3.424  22.482   3.991
 1121   3HZ   LYS  48          3HZ       LYS  48  -2.282  23.576   3.372
 1122    H    GLU  49           H        GLU  49  -4.117  18.155  -2.927
 1123    HA   GLU  49           HA       GLU  49  -5.006  19.660  -5.299
 1124   1HB   GLU  49          1HB       GLU  49  -3.832  16.893  -4.908
 1125   2HB   GLU  49          2HB       GLU  49  -4.360  17.491  -6.479
 1126   1HG   GLU  49          1HG       GLU  49  -2.008  17.946  -6.334
 1127   2HG   GLU  49          2HG       GLU  49  -2.829  19.490  -6.109
 1128    H    GLN  50           H        GLN  50  -7.252  19.798  -5.390
 1129    HA   GLN  50           HA       GLN  50  -8.924  17.547  -4.544
 1130   1HB   GLN  50          1HB       GLN  50  -9.682  20.109  -5.985
 1131   2HB   GLN  50          2HB       GLN  50 -10.798  18.984  -5.210
 1132   1HG   GLN  50          1HG       GLN  50  -9.791  19.423  -3.031
 1133   2HG   GLN  50          2HG       GLN  50  -8.575  20.464  -3.771
 1134   1HE2  GLN  50          2HE2      GLN  50  -9.740  21.989  -2.058
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.042  22.897  -2.659
 1136    H    GLU  51           H        GLU  51  -7.514  18.722  -7.511
 1137    HA   GLU  51           HA       GLU  51  -9.347  17.299  -9.267
 1138   1HB   GLU  51          1HB       GLU  51  -6.549  18.280  -9.911
 1139   2HB   GLU  51          2HB       GLU  51  -7.830  17.902 -11.063
 1140   1HG   GLU  51          1HG       GLU  51  -7.947  20.100  -8.975
 1141   2HG   GLU  51          2HG       GLU  51  -7.649  20.340 -10.697
 1142    H    VAL  52           H        VAL  52  -6.523  16.316  -7.463
 1143    HA   VAL  52           HA       VAL  52  -5.964  13.977  -9.150
 1144    HB   VAL  52           HB       VAL  52  -5.218  14.708  -6.297
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.648  12.219  -7.920
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.616  12.715  -6.578
 1147   3HG1  VAL  52          3HG1      VAL  52  -5.312  12.324  -6.290
 1148   1HG2  VAL  52          1HG2      VAL  52  -4.132  15.924  -8.229
 1149   2HG2  VAL  52          2HG2      VAL  52  -3.005  15.023  -7.215
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.506  14.369  -8.775
 1151    H    VAL  53           H        VAL  53  -7.716  14.540  -6.062
 1152    HA   VAL  53           HA       VAL  53  -8.601  11.831  -5.817
 1153    HB   VAL  53           HB       VAL  53  -9.854  14.408  -4.818
 1154   1HG1  VAL  53          1HG1      VAL  53 -10.424  11.499  -4.181
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.956  12.836  -3.162
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.555  12.695  -4.814
 1157   1HG2  VAL  53          1HG2      VAL  53  -8.020  12.356  -3.540
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.614  14.028  -3.929
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.795  13.677  -2.669
 1160    H    ASP  54           H        ASP  54  -9.824  14.602  -7.607
 1161    HA   ASP  54           HA       ASP  54 -12.409  13.625  -8.233
 1162   1HB   ASP  54          1HB       ASP  54 -10.529  15.365  -9.851
 1163   2HB   ASP  54          2HB       ASP  54 -12.222  15.095 -10.265
 1164    H    LYS  55           H        LYS  55  -9.304  13.211  -9.947
 1165    HA   LYS  55           HA       LYS  55 -10.438  11.574 -12.030
 1166   1HB   LYS  55          1HB       LYS  55  -7.552  11.721 -11.091
 1167   2HB   LYS  55          2HB       LYS  55  -8.103  11.090 -12.642
 1168   1HG   LYS  55          1HG       LYS  55  -8.694  13.924 -11.755
 1169   2HG   LYS  55          2HG       LYS  55  -7.225  13.507 -12.633
 1170   1HD   LYS  55          1HD       LYS  55  -8.750  12.447 -14.401
 1171   2HD   LYS  55          2HD       LYS  55 -10.088  13.251 -13.580
 1172   1HE   LYS  55          1HE       LYS  55  -9.084  15.426 -13.947
 1173   2HE   LYS  55          2HE       LYS  55  -7.629  14.687 -14.614
 1174   1HZ   LYS  55          1HZ       LYS  55  -9.434  13.586 -16.179
 1175   2HZ   LYS  55          2HZ       LYS  55 -10.265  15.019 -15.814
 1176   3HZ   LYS  55          3HZ       LYS  55  -8.725  15.089 -16.531
 1177    H    VAL  56           H        VAL  56  -9.289  10.854  -8.799
 1178    HA   VAL  56           HA       VAL  56  -8.946   7.996  -9.173
 1179    HB   VAL  56           HB       VAL  56  -9.700   9.621  -6.725
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.884   6.730  -7.109
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.790   7.549  -5.550
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.351   7.343  -6.345
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.430  10.007  -7.925
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.390   9.654  -6.199
 1185   3HG2  VAL  56          3HG2      VAL  56  -7.015   8.387  -7.368
 1186    H    MET  57           H        MET  57 -11.635   9.889  -7.740
 1187    HA   MET  57           HA       MET  57 -13.459   7.764  -7.533
 1188   1HB   MET  57          1HB       MET  57 -14.015  10.687  -8.118
 1189   2HB   MET  57          2HB       MET  57 -15.223   9.520  -7.581
 1190   1HG   MET  57          1HG       MET  57 -12.688  10.115  -6.036
 1191   2HG   MET  57          2HG       MET  57 -14.224  10.925  -5.728
 1192   1HE   MET  57          1HE       MET  57 -13.483  10.027  -3.315
 1193   2HE   MET  57          2HE       MET  57 -13.584   8.344  -2.803
 1194   3HE   MET  57          3HE       MET  57 -12.257   8.878  -3.844
 1195    H    GLU  58           H        GLU  58 -12.467   9.526 -10.395
 1196    HA   GLU  58           HA       GLU  58 -14.704   8.417 -11.990
 1197   1HB   GLU  58          1HB       GLU  58 -13.686  10.750 -12.397
 1198   2HB   GLU  58          2HB       GLU  58 -12.282   9.904 -13.048
 1199   1HG   GLU  58          1HG       GLU  58 -13.989   8.644 -14.544
 1200   2HG   GLU  58          2HG       GLU  58 -15.115   9.926 -14.096
 1201    H    THR  59           H        THR  59 -11.254   7.808 -11.462
 1202    HA   THR  59           HA       THR  59 -11.110   5.868 -13.618
 1203    HB   THR  59           HB       THR  59  -9.374   5.731 -11.149
 1204    HG1  THR  59           HG1      THR  59  -9.651   7.810 -12.923
 1205   1HG2  THR  59          1HG2      THR  59  -9.224   4.113 -13.130
 1206   2HG2  THR  59          2HG2      THR  59  -8.629   5.484 -14.067
 1207   3HG2  THR  59          3HG2      THR  59  -7.724   4.917 -12.666
 1208    H    LEU  60           H        LEU  60 -11.771   5.592 -10.096
 1209    HA   LEU  60           HA       LEU  60 -12.094   2.729 -10.097
 1210   1HB   LEU  60          1HB       LEU  60 -13.508   4.834  -8.427
 1211   2HB   LEU  60          2HB       LEU  60 -13.392   3.115  -8.053
 1212    HG   LEU  60           HG       LEU  60 -11.023   4.994  -8.317
 1213   1HD1  LEU  60          1HD1      LEU  60 -12.414   3.835  -5.881
 1214   2HD1  LEU  60          2HD1      LEU  60 -10.860   4.670  -5.837
 1215   3HD1  LEU  60          3HD1      LEU  60 -12.314   5.539  -6.327
 1216   1HD2  LEU  60          1HD2      LEU  60 -11.328   2.046  -7.735
 1217   2HD2  LEU  60          2HD2      LEU  60 -10.186   2.853  -8.812
 1218   3HD2  LEU  60          3HD2      LEU  60  -9.960   2.937  -7.068
 1219    H    ASP  61           H        ASP  61 -14.583   5.309 -10.313
 1220    HA   ASP  61           HA       ASP  61 -16.768   3.639 -10.872
 1221   1HB   ASP  61          1HB       ASP  61 -16.824   6.156 -10.566
 1222   2HB   ASP  61          2HB       ASP  61 -16.263   6.301 -12.232
 1223    H    GLU  62           H        GLU  62 -13.999   4.338 -12.827
 1224    HA   GLU  62           HA       GLU  62 -15.295   3.192 -15.264
 1225   1HB   GLU  62          1HB       GLU  62 -12.705   4.627 -14.800
 1226   2HB   GLU  62          2HB       GLU  62 -13.144   3.914 -16.343
 1227   1HG   GLU  62          1HG       GLU  62 -15.013   5.391 -16.605
 1228   2HG   GLU  62          2HG       GLU  62 -14.900   5.936 -14.933
 1229    H    ASP  63           H        ASP  63 -14.782   1.536 -13.176
 1230    HA   ASP  63           HA       ASP  63 -12.473   0.041 -12.890
 1231   1HB   ASP  63          1HB       ASP  63 -14.781  -0.390 -11.888
 1232   2HB   ASP  63          2HB       ASP  63 -15.155  -1.267 -13.371
 1233    H    GLY  64           H        GLY  64 -14.659   0.118 -15.632
 1234   1HA   GLY  64          1HA       GLY  64 -14.569  -0.821 -17.757
 1235   2HA   GLY  64          2HA       GLY  64 -12.834  -0.551 -17.600
 1236    H    ASP  65           H        ASP  65 -13.258  -2.673 -15.181
 1237    HA   ASP  65           HA       ASP  65 -12.877  -5.039 -16.985
 1238   1HB   ASP  65          1HB       ASP  65 -11.751  -6.053 -14.982
 1239   2HB   ASP  65          2HB       ASP  65 -10.945  -4.625 -15.629
 1240    H    GLY  66           H        GLY  66 -14.845  -4.013 -14.089
 1241   1HA   GLY  66          1HA       GLY  66 -17.058  -4.982 -13.830
 1242   2HA   GLY  66          2HA       GLY  66 -16.446  -6.481 -14.523
 1243    H    GLU  67           H        GLU  67 -13.919  -6.193 -12.871
 1244    HA   GLU  67           HA       GLU  67 -14.962  -6.474 -10.110
 1245   1HB   GLU  67          1HB       GLU  67 -13.584  -8.693 -11.647
 1246   2HB   GLU  67          2HB       GLU  67 -13.649  -8.664  -9.884
 1247   1HG   GLU  67          1HG       GLU  67 -16.142  -8.512 -10.023
 1248   2HG   GLU  67          2HG       GLU  67 -16.019  -8.689 -11.775
 1249    H    CYS  68           H        CYS  68 -13.491  -5.614  -8.665
 1250    HA   CYS  68           HA       CYS  68 -10.756  -4.968  -9.704
 1251   1HB   CYS  68          1HB       CYS  68 -11.956  -3.790  -7.200
 1252   2HB   CYS  68          2HB       CYS  68 -10.736  -3.108  -8.276
 1253    HG   CYS  68           HG       CYS  68 -13.781  -2.977  -8.708
 1254    H    ASP  69           H        ASP  69  -9.067  -6.081  -8.859
 1255    HA   ASP  69           HA       ASP  69  -9.539  -8.005  -6.692
 1256   1HB   ASP  69          1HB       ASP  69  -6.967  -7.336  -8.155
 1257   2HB   ASP  69          2HB       ASP  69  -7.279  -8.774  -7.180
 1258    H    PHE  70           H        PHE  70  -7.322  -8.081  -5.180
 1259    HA   PHE  70           HA       PHE  70  -7.575  -5.692  -3.532
 1260   1HB   PHE  70          1HB       PHE  70  -7.186  -7.965  -2.553
 1261   2HB   PHE  70          2HB       PHE  70  -5.593  -7.988  -3.309
 1262    HD1  PHE  70           HD1      PHE  70  -3.920  -6.143  -2.688
 1263    HD2  PHE  70           HD2      PHE  70  -7.526  -6.888  -0.474
 1264    HE1  PHE  70           HE1      PHE  70  -2.989  -4.906  -0.753
 1265    HE2  PHE  70           HE2      PHE  70  -6.592  -5.655   1.462
 1266    HZ   PHE  70           HZ       PHE  70  -4.323  -4.662   1.322
 1267    H    GLN  71           H        GLN  71  -5.255  -6.907  -5.884
 1268    HA   GLN  71           HA       GLN  71  -3.101  -5.144  -5.305
 1269   1HB   GLN  71          1HB       GLN  71  -4.080  -6.321  -7.919
 1270   2HB   GLN  71          2HB       GLN  71  -2.595  -5.377  -7.787
 1271   1HG   GLN  71          1HG       GLN  71  -1.741  -6.958  -6.090
 1272   2HG   GLN  71          2HG       GLN  71  -3.217  -7.912  -6.241
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.380  -6.775  -8.120
 1274   2HE2  GLN  71          1HE2      GLN  71  -0.428  -8.040  -9.252
 1275    H    GLU  72           H        GLU  72  -6.086  -4.632  -7.174
 1276    HA   GLU  72           HA       GLU  72  -5.311  -1.975  -8.049
 1277   1HB   GLU  72          1HB       GLU  72  -8.065  -3.240  -7.835
 1278   2HB   GLU  72          2HB       GLU  72  -7.703  -1.724  -8.662
 1279   1HG   GLU  72          1HG       GLU  72  -6.437  -4.387  -9.370
 1280   2HG   GLU  72          2HG       GLU  72  -7.823  -3.692 -10.211
 1281    H    PHE  73           H        PHE  73  -6.634  -3.270  -5.130
 1282    HA   PHE  73           HA       PHE  73  -7.677  -0.701  -4.112
 1283   1HB   PHE  73          1HB       PHE  73  -8.726  -2.543  -3.056
 1284   2HB   PHE  73          2HB       PHE  73  -7.235  -3.469  -2.991
 1285    HD1  PHE  73           HD1      PHE  73  -5.427  -2.805  -1.365
 1286    HD2  PHE  73           HD2      PHE  73  -9.368  -1.105  -1.259
 1287    HE1  PHE  73           HE1      PHE  73  -5.027  -2.023   0.954
 1288    HE2  PHE  73           HE2      PHE  73  -8.968  -0.320   1.058
 1289    HZ   PHE  73           HZ       PHE  73  -6.797  -0.779   2.165
 1290    H    MET  74           H        MET  74  -4.596  -2.465  -3.762
 1291    HA   MET  74           HA       MET  74  -3.618  -0.452  -1.912
 1292   1HB   MET  74          1HB       MET  74  -2.655  -2.830  -2.333
 1293   2HB   MET  74          2HB       MET  74  -1.826  -2.094  -3.705
 1294   1HG   MET  74          1HG       MET  74  -0.314  -1.965  -1.843
 1295   2HG   MET  74          2HG       MET  74  -0.950  -0.341  -2.098
 1296   1HE   MET  74          1HE       MET  74  -0.793   0.823  -0.076
 1297   2HE   MET  74          2HE       MET  74  -2.529   0.944  -0.382
 1298   3HE   MET  74          3HE       MET  74  -1.936   0.647   1.250
 1299    H    ALA  75           H        ALA  75  -2.931  -0.912  -5.464
 1300    HA   ALA  75           HA       ALA  75  -1.409   1.440  -5.775
 1301   1HB   ALA  75          1HB       ALA  75  -3.360   0.114  -7.674
 1302   2HB   ALA  75          2HB       ALA  75  -2.225   1.382  -8.136
 1303   3HB   ALA  75          3HB       ALA  75  -1.624  -0.177  -7.571
 1304    H    PHE  76           H        PHE  76  -4.975   1.158  -6.134
 1305    HA   PHE  76           HA       PHE  76  -5.267   3.963  -6.667
 1306   1HB   PHE  76          1HB       PHE  76  -7.147   1.763  -5.856
 1307   2HB   PHE  76          2HB       PHE  76  -7.717   3.427  -5.748
 1308    HD1  PHE  76           HD1      PHE  76  -6.943   4.906  -7.928
 1309    HD2  PHE  76           HD2      PHE  76  -7.660   0.671  -7.871
 1310    HE1  PHE  76           HE1      PHE  76  -7.337   4.933 -10.367
 1311    HE2  PHE  76           HE2      PHE  76  -8.056   0.701 -10.310
 1312    HZ   PHE  76           HZ       PHE  76  -7.899   2.833 -11.563
 1313    H    VAL  77           H        VAL  77  -5.193   2.115  -3.663
 1314    HA   VAL  77           HA       VAL  77  -6.092   4.278  -1.976
 1315    HB   VAL  77           HB       VAL  77  -4.530   1.739  -1.460
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.174   3.981   0.467
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.907   2.325   1.012
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.617   3.202   0.188
 1319   1HG2  VAL  77          1HG2      VAL  77  -7.085   1.864  -1.895
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.546   0.981  -0.468
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.183   2.617  -0.304
 1322    H    SER  78           H        SER  78  -2.916   3.297  -3.205
 1323    HA   SER  78           HA       SER  78  -1.377   5.104  -1.585
 1324   1HB   SER  78          1HB       SER  78   0.434   4.561  -2.978
 1325   2HB   SER  78          2HB       SER  78  -0.594   3.139  -3.122
 1326    HG   SER  78           HG       SER  78   0.274   4.549  -5.074
 1327    H    MET  79           H        MET  79  -2.620   5.411  -4.938
 1328    HA   MET  79           HA       MET  79  -1.693   7.974  -5.518
 1329   1HB   MET  79          1HB       MET  79  -4.406   6.825  -6.239
 1330   2HB   MET  79          2HB       MET  79  -3.616   8.177  -7.048
 1331   1HG   MET  79          1HG       MET  79  -1.871   6.788  -7.889
 1332   2HG   MET  79          2HG       MET  79  -2.308   5.461  -6.812
 1333   1HE   MET  79          1HE       MET  79  -3.343   7.839  -9.446
 1334   2HE   MET  79          2HE       MET  79  -4.486   7.006 -10.509
 1335   3HE   MET  79          3HE       MET  79  -5.030   7.665  -8.968
 1336    H    VAL  80           H        VAL  80  -4.556   7.115  -3.580
 1337    HA   VAL  80           HA       VAL  80  -5.448   9.868  -3.329
 1338    HB   VAL  80           HB       VAL  80  -6.047   7.447  -1.591
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.332  10.186  -1.776
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.075   8.807  -0.964
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.554   9.470  -0.364
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.711   7.266  -4.007
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.088   7.264  -2.903
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.681   8.725  -3.804
 1345    H    THR  81           H        THR  81  -3.417   7.727  -1.328
 1346    HA   THR  81           HA       THR  81  -3.163   9.609   0.846
 1347    HB   THR  81           HB       THR  81  -1.144   7.503   0.017
 1348    HG1  THR  81           HG1      THR  81  -3.442   6.850   0.295
 1349   1HG2  THR  81          1HG2      THR  81  -0.409   9.091   1.758
 1350   2HG2  THR  81          2HG2      THR  81  -1.852   8.723   2.702
 1351   3HG2  THR  81          3HG2      THR  81  -0.636   7.476   2.429
 1352    H    THR  82           H        THR  82  -1.161   8.885  -2.007
 1353    HA   THR  82           HA       THR  82   0.778  10.964  -1.441
 1354    HB   THR  82           HB       THR  82   1.418  10.554  -3.882
 1355    HG1  THR  82           HG1      THR  82   0.431   8.524  -4.627
 1356   1HG2  THR  82          1HG2      THR  82   1.253   8.191  -1.992
 1357   2HG2  THR  82          2HG2      THR  82   2.329   8.307  -3.384
 1358   3HG2  THR  82          3HG2      THR  82   2.530   9.407  -2.020
 1359    H    ALA  83           H        ALA  83  -2.377  10.941  -2.828
 1360    HA   ALA  83           HA       ALA  83  -2.259  13.055  -4.691
 1361   1HB   ALA  83          1HB       ALA  83  -4.313  11.737  -4.248
 1362   2HB   ALA  83          2HB       ALA  83  -4.465  12.519  -2.675
 1363   3HB   ALA  83          3HB       ALA  83  -4.625  13.468  -4.152
 1364    H    CYS  84           H        CYS  84  -2.165  13.112  -1.188
 1365    HA   CYS  84           HA       CYS  84  -2.545  15.983  -0.937
 1366   1HB   CYS  84          1HB       CYS  84  -2.877  14.253   0.907
 1367   2HB   CYS  84          2HB       CYS  84  -1.120  14.160   1.019
 1368    HG   CYS  84           HG       CYS  84  -1.051  16.635   1.786
 1369    H    HIS  85           H        HIS  85  -0.887  17.570  -0.574
 1370    HA   HIS  85           HA       HIS  85   1.403  17.456  -2.173
 1371   1HB   HIS  85          1HB       HIS  85   2.315  19.286  -0.746
 1372   2HB   HIS  85          2HB       HIS  85   0.627  19.558  -1.178
 1373    HD1  HIS  85           HD1      HIS  85   0.212  17.022   1.128
 1374    HD2  HIS  85           HD2      HIS  85   1.411  20.988   1.584
 1375    HE1  HIS  85           HE1      HIS  85  -0.221  17.627   3.548
 1376    H    GLU  86           H        GLU  86   3.749  17.602  -1.161
 1377    HA   GLU  86           HA       GLU  86   4.626  15.104  -0.358
 1378   1HB   GLU  86          1HB       GLU  86   5.719  17.840   0.325
 1379   2HB   GLU  86          2HB       GLU  86   6.565  16.353   0.757
 1380   1HG   GLU  86          1HG       GLU  86   6.825  15.715  -1.523
 1381   2HG   GLU  86          2HG       GLU  86   5.652  16.913  -2.070
 1382    H    PHE  87           H        PHE  87   3.510  13.996   1.246
 1383    HA   PHE  87           HA       PHE  87   2.579  15.226   3.670
 1384   1HB   PHE  87          1HB       PHE  87   2.355  12.850   4.485
 1385   2HB   PHE  87          2HB       PHE  87   1.541  13.171   2.955
 1386    HD1  PHE  87           HD1      PHE  87   4.428  11.549   4.564
 1387    HD2  PHE  87           HD2      PHE  87   2.361  12.228   0.863
 1388    HE1  PHE  87           HE1      PHE  87   5.737   9.730   3.503
 1389    HE2  PHE  87           HE2      PHE  87   3.678  10.416  -0.205
 1390    HZ   PHE  87           HZ       PHE  87   5.365   9.165   1.116
 1391    H    PHE  88           H        PHE  88   5.658  13.931   2.686
 1392    HA   PHE  88           HA       PHE  88   6.845  13.280   5.149
 1393   1HB   PHE  88          1HB       PHE  88   8.202  14.891   2.970
 1394   2HB   PHE  88          2HB       PHE  88   8.970  13.811   4.133
 1395    HD1  PHE  88           HD1      PHE  88   8.289  11.319   4.089
 1396    HD2  PHE  88           HD2      PHE  88   7.441  14.064   0.895
 1397    HE1  PHE  88           HE1      PHE  88   7.972   9.411   2.531
 1398    HE2  PHE  88           HE2      PHE  88   7.123  12.159  -0.659
 1399    HZ   PHE  88           HZ       PHE  88   7.392   9.835   0.158
 1400    H    GLU  89           H        GLU  89   6.371  16.448   3.652
 1401    HA   GLU  89           HA       GLU  89   7.415  17.814   6.065
 1402   1HB   GLU  89          1HB       GLU  89   7.924  18.515   3.620
 1403   2HB   GLU  89          2HB       GLU  89   6.281  19.153   3.603
 1404   1HG   GLU  89          1HG       GLU  89   6.835  20.495   5.645
 1405   2HG   GLU  89          2HG       GLU  89   8.503  19.936   5.511
 1406    H    HIS  90           H        HIS  90   5.172  16.384   6.662
 1407    HA   HIS  90           HA       HIS  90   2.671  17.660   6.256
 1408   1HB   HIS  90          1HB       HIS  90   3.005  15.374   7.241
 1409   2HB   HIS  90          2HB       HIS  90   3.549  16.145   8.731
 1410    HD1  HIS  90           HD1      HIS  90   1.784  17.194  10.244
 1411    HD2  HIS  90           HD2      HIS  90   0.209  15.810   6.642
 1412    HE1  HIS  90           HE1      HIS  90  -0.735  17.326  10.467
 1413    H    GLU  91           H        GLU  91   3.267  19.955   6.450
 1414    HA   GLU  91           HA       GLU  91   4.347  21.204   8.719
 1415   1HB   GLU  91          1HB       GLU  91   2.143  22.181   6.876
 1416   2HB   GLU  91          2HB       GLU  91   3.001  23.203   8.031
 1417   1HG   GLU  91          1HG       GLU  91   4.462  21.575   5.945
 1418   2HG   GLU  91          2HG       GLU  91   3.886  23.210   5.620
  Start of MODEL    4
    1   1H    MET   0          1H        MET   0 -11.588   6.665  11.767
    2   2H    MET   0          2H        MET   0 -12.393   6.972  13.228
    3   3H    MET   0          3H        MET   0 -11.461   8.192  12.500
    4    HA   MET   0           HA       MET   0  -9.444   6.960  12.879
    5   1HB   MET   0          1HB       MET   0  -9.587   6.896  15.435
    6   2HB   MET   0          2HB       MET   0 -10.005   8.430  14.671
    7   1HG   MET   0          1HG       MET   0 -12.342   8.045  14.943
    8   2HG   MET   0          2HG       MET   0 -12.090   6.345  15.339
    9   1HE   MET   0          1HE       MET   0 -13.900   7.298  16.988
   10   2HE   MET   0          2HE       MET   0 -13.038   5.982  17.795
   11   3HE   MET   0          3HE       MET   0 -13.417   7.460  18.675
   12    H    SER   1           H        SER   1 -10.847   4.884  11.714
   13    HA   SER   1           HA       SER   1 -11.408   2.721  13.538
   14   1HB   SER   1          1HB       SER   1 -11.610   1.354  11.594
   15   2HB   SER   1          2HB       SER   1 -12.177   2.947  11.100
   16    HG   SER   1           HG       SER   1  -9.711   1.674  10.572
   17    H    GLU   2           H        GLU   2 -10.066   0.616  13.400
   18    HA   GLU   2           HA       GLU   2  -7.466   1.074  14.431
   19   1HB   GLU   2          1HB       GLU   2  -8.878  -1.052  14.613
   20   2HB   GLU   2          2HB       GLU   2  -8.313  -1.450  12.991
   21   1HG   GLU   2          1HG       GLU   2  -6.796  -2.542  14.465
   22   2HG   GLU   2          2HG       GLU   2  -5.941  -1.110  13.891
   23    H    LEU   3           H        LEU   3  -8.563   0.494  11.123
   24    HA   LEU   3           HA       LEU   3  -6.014   0.057   9.936
   25   1HB   LEU   3          1HB       LEU   3  -8.484  -0.096   8.968
   26   2HB   LEU   3          2HB       LEU   3  -8.160   1.553   8.443
   27    HG   LEU   3           HG       LEU   3  -6.463  -0.882   7.795
   28   1HD1  LEU   3          1HD1      LEU   3  -8.746  -0.605   6.656
   29   2HD1  LEU   3          2HD1      LEU   3  -8.069   0.836   5.896
   30   3HD1  LEU   3          3HD1      LEU   3  -7.347  -0.744   5.590
   31   1HD2  LEU   3          1HD2      LEU   3  -6.151   2.073   7.252
   32   2HD2  LEU   3          2HD2      LEU   3  -4.946   0.916   7.815
   33   3HD2  LEU   3          3HD2      LEU   3  -5.471   0.888   6.135
   34    H    GLU   4           H        GLU   4  -7.862   3.118  10.343
   35    HA   GLU   4           HA       GLU   4  -6.073   4.870   9.095
   36   1HB   GLU   4          1HB       GLU   4  -7.508   5.408  11.713
   37   2HB   GLU   4          2HB       GLU   4  -6.959   6.611  10.545
   38   1HG   GLU   4          1HG       GLU   4  -8.463   5.519   8.836
   39   2HG   GLU   4          2HG       GLU   4  -9.115   4.521  10.137
   40    H    LYS   5           H        LYS   5  -5.986   3.670  12.439
   41    HA   LYS   5           HA       LYS   5  -3.762   5.015  13.458
   42   1HB   LYS   5          1HB       LYS   5  -4.263   2.054  13.825
   43   2HB   LYS   5          2HB       LYS   5  -3.467   3.155  14.949
   44   1HG   LYS   5          1HG       LYS   5  -6.385   3.207  14.127
   45   2HG   LYS   5          2HG       LYS   5  -5.744   2.768  15.708
   46   1HD   LYS   5          1HD       LYS   5  -4.683   5.150  15.693
   47   2HD   LYS   5          2HD       LYS   5  -5.840   5.489  14.405
   48   1HE   LYS   5          1HE       LYS   5  -7.651   4.609  15.962
   49   2HE   LYS   5          2HE       LYS   5  -6.440   4.631  17.244
   50   1HZ   LYS   5          1HZ       LYS   5  -7.054   7.002  15.580
   51   2HZ   LYS   5          2HZ       LYS   5  -7.856   6.676  17.038
   52   3HZ   LYS   5          3HZ       LYS   5  -6.178   6.945  17.034
   53    H    ALA   6           H        ALA   6  -3.873   2.157  11.372
   54    HA   ALA   6           HA       ALA   6  -0.970   1.859  11.253
   55   1HB   ALA   6          1HB       ALA   6  -3.356   0.498  10.047
   56   2HB   ALA   6          2HB       ALA   6  -1.785   0.245   9.294
   57   3HB   ALA   6          3HB       ALA   6  -2.035  -0.198  10.982
   58    H    MET   7           H        MET   7  -3.443   3.381   9.214
   59    HA   MET   7           HA       MET   7  -1.796   3.676   6.896
   60   1HB   MET   7          1HB       MET   7  -4.387   4.279   7.442
   61   2HB   MET   7          2HB       MET   7  -3.699   5.894   7.572
   62   1HG   MET   7          1HG       MET   7  -3.730   4.048   5.182
   63   2HG   MET   7          2HG       MET   7  -4.311   5.708   5.294
   64   1HE   MET   7          1HE       MET   7  -2.762   4.719   2.999
   65   2HE   MET   7          2HE       MET   7  -1.037   5.061   2.902
   66   3HE   MET   7          3HE       MET   7  -1.611   3.628   3.765
   67    H    VAL   8           H        VAL   8  -2.313   5.793   9.708
   68    HA   VAL   8           HA       VAL   8  -0.405   7.818   8.900
   69    HB   VAL   8           HB       VAL   8  -1.335   7.143  11.699
   70   1HG1  VAL   8          1HG1      VAL   8  -0.279   9.655  10.369
   71   2HG1  VAL   8          2HG1      VAL   8  -0.974   9.614  11.989
   72   3HG1  VAL   8          3HG1      VAL   8   0.508   8.723  11.643
   73   1HG2  VAL   8          1HG2      VAL   8  -3.256   7.398  10.144
   74   2HG2  VAL   8          2HG2      VAL   8  -3.162   8.744  11.279
   75   3HG2  VAL   8          3HG2      VAL   8  -2.609   8.953   9.617
   76    H    ALA   9           H        ALA   9  -0.213   4.880  10.878
   77    HA   ALA   9           HA       ALA   9   2.373   5.240  11.990
   78   1HB   ALA   9          1HB       ALA   9   0.700   3.389  12.482
   79   2HB   ALA   9          2HB       ALA   9   1.260   2.608  11.003
   80   3HB   ALA   9          3HB       ALA   9   2.381   2.877  12.338
   81    H    LEU  10           H        LEU  10   1.387   3.669   8.948
   82    HA   LEU  10           HA       LEU  10   3.839   2.827   7.948
   83   1HB   LEU  10          1HB       LEU  10   1.363   3.914   6.647
   84   2HB   LEU  10          2HB       LEU  10   2.757   3.508   5.650
   85    HG   LEU  10           HG       LEU  10   1.710   1.519   7.670
   86   1HD1  LEU  10          1HD1      LEU  10   0.597   2.156   4.934
   87   2HD1  LEU  10          2HD1      LEU  10   0.438   0.551   5.643
   88   3HD1  LEU  10          3HD1      LEU  10  -0.276   1.943   6.452
   89   1HD2  LEU  10          1HD2      LEU  10   3.226   1.331   5.041
   90   2HD2  LEU  10          2HD2      LEU  10   3.837   0.946   6.648
   91   3HD2  LEU  10          3HD2      LEU  10   2.605  -0.069   5.910
   92    H    ILE  11           H        ILE  11   2.263   5.942   7.290
   93    HA   ILE  11           HA       ILE  11   4.318   7.158   5.822
   94    HB   ILE  11           HB       ILE  11   2.332   8.432   7.722
   95   1HG1  ILE  11          1HG1      ILE  11   2.235   8.176   4.703
   96   2HG1  ILE  11          2HG1      ILE  11   1.469   7.014   5.786
   97   1HG2  ILE  11          1HG2      ILE  11   4.206   9.575   5.646
   98   2HG2  ILE  11          2HG2      ILE  11   2.739  10.423   6.133
   99   3HG2  ILE  11          3HG2      ILE  11   3.995  10.078   7.322
  100   1HD1  ILE  11          1HD1      ILE  11   0.228   8.945   6.842
  101   2HD1  ILE  11          2HD1      ILE  11   0.866   9.974   5.560
  102   3HD1  ILE  11          3HD1      ILE  11  -0.208   8.634   5.163
  103    H    ASP  12           H        ASP  12   3.873   7.117   9.376
  104    HA   ASP  12           HA       ASP  12   6.091   8.884   9.783
  105   1HB   ASP  12          1HB       ASP  12   4.321   8.586  11.493
  106   2HB   ASP  12          2HB       ASP  12   4.857   6.925  11.751
  107    H    VAL  13           H        VAL  13   5.863   5.308   9.673
  108    HA   VAL  13           HA       VAL  13   8.611   4.997  10.580
  109    HB   VAL  13           HB       VAL  13   6.859   3.092   8.977
  110   1HG1  VAL  13          1HG1      VAL  13   9.549   2.771  10.322
  111   2HG1  VAL  13          2HG1      VAL  13   8.514   1.390   9.960
  112   3HG1  VAL  13          3HG1      VAL  13   9.119   2.406   8.651
  113   1HG2  VAL  13          1HG2      VAL  13   6.064   3.756  11.296
  114   2HG2  VAL  13          2HG2      VAL  13   6.365   2.031  11.084
  115   3HG2  VAL  13          3HG2      VAL  13   7.543   3.034  11.930
  116    H    PHE  14           H        PHE  14   7.121   5.195   7.353
  117    HA   PHE  14           HA       PHE  14   9.506   4.736   5.869
  118   1HB   PHE  14          1HB       PHE  14   7.282   4.991   4.797
  119   2HB   PHE  14          2HB       PHE  14   7.274   6.699   5.240
  120    HD1  PHE  14           HD1      PHE  14   8.981   8.254   4.272
  121    HD2  PHE  14           HD2      PHE  14   8.584   4.188   2.943
  122    HE1  PHE  14           HE1      PHE  14  10.294   8.791   2.235
  123    HE2  PHE  14           HE2      PHE  14   9.894   4.726   0.907
  124    HZ   PHE  14           HZ       PHE  14  10.749   7.026   0.553
  125    H    HIS  15           H        HIS  15   8.360   7.516   7.675
  126    HA   HIS  15           HA       HIS  15  10.434   9.313   6.693
  127   1HB   HIS  15          1HB       HIS  15   8.251  10.144   7.539
  128   2HB   HIS  15          2HB       HIS  15   8.664   9.544   9.146
  129    HD1  HIS  15           HD1      HIS  15   9.057  11.696  10.410
  130    HD2  HIS  15           HD2      HIS  15  11.125  11.595   6.792
  131    HE1  HIS  15           HE1      HIS  15  10.566  13.730  10.390
  132    H    GLN  16           H        GLN  16  10.023   7.145   9.434
  133    HA   GLN  16           HA       GLN  16  12.048   8.060  11.149
  134   1HB   GLN  16          1HB       GLN  16  10.465   6.204  11.668
  135   2HB   GLN  16          2HB       GLN  16  11.364   5.161  10.568
  136   1HG   GLN  16          1HG       GLN  16  12.779   6.590  12.823
  137   2HG   GLN  16          2HG       GLN  16  11.935   5.071  13.114
  138   1HE2  GLN  16          2HE2      GLN  16  12.666   3.157  11.784
  139   2HE2  GLN  16          1HE2      GLN  16  14.268   3.108  11.225
  140    H    TYR  17           H        TYR  17  12.381   5.813   8.381
  141    HA   TYR  17           HA       TYR  17  15.235   5.529   8.752
  142   1HB   TYR  17          1HB       TYR  17  13.386   4.933   6.431
  143   2HB   TYR  17          2HB       TYR  17  15.122   4.619   6.371
  144    HD1  TYR  17           HD1      TYR  17  12.111   3.976   8.509
  145    HD2  TYR  17           HD2      TYR  17  15.956   2.580   7.195
  146    HE1  TYR  17           HE1      TYR  17  11.767   1.858   9.752
  147    HE2  TYR  17           HE2      TYR  17  15.612   0.463   8.439
  148    HH   TYR  17           HH       TYR  17  14.046  -0.143  10.641
  149    H    SER  18           H        SER  18  13.233   7.449   6.504
  150    HA   SER  18           HA       SER  18  15.669   8.956   5.674
  151   1HB   SER  18          1HB       SER  18  12.839   9.033   4.587
  152   2HB   SER  18          2HB       SER  18  14.230   9.871   3.904
  153    HG   SER  18           HG       SER  18  14.868   8.060   3.042
  154    H    GLY  19           H        GLY  19  15.302   9.697   8.188
  155   1HA   GLY  19          1HA       GLY  19  13.760  12.272   8.063
  156   2HA   GLY  19          2HA       GLY  19  13.864  11.305   9.538
  157    H    ARG  20           H        ARG  20  16.767  10.703   8.482
  158    HA   ARG  20           HA       ARG  20  18.105  12.694  10.144
  159   1HB   ARG  20          1HB       ARG  20  18.910  10.275   9.515
  160   2HB   ARG  20          2HB       ARG  20  19.475  11.032   8.026
  161   1HG   ARG  20          1HG       ARG  20  20.837  12.611   9.311
  162   2HG   ARG  20          2HG       ARG  20  20.227  11.936  10.822
  163   1HD   ARG  20          1HD       ARG  20  21.141   9.680   9.992
  164   2HD   ARG  20          2HD       ARG  20  22.017  10.613   8.779
  165    HE   ARG  20           HE       ARG  20  22.439  11.641  11.464
  166   1HH1  ARG  20          1HH1      ARG  20  23.028   8.567  11.182
  167   2HH1  ARG  20          2HH1      ARG  20  24.741   8.626  10.934
  168   1HH2  ARG  20          1HH2      ARG  20  24.796  12.029  10.268
  169   2HH2  ARG  20          2HH2      ARG  20  25.743  10.586  10.422
  170    H    GLU  21           H        GLU  21  17.253  12.608   6.741
  171    HA   GLU  21           HA       GLU  21  18.161  15.421   6.680
  172   1HB   GLU  21          1HB       GLU  21  20.016  13.816   5.767
  173   2HB   GLU  21          2HB       GLU  21  18.957  13.639   4.367
  174   1HG   GLU  21          1HG       GLU  21  18.904  16.247   4.362
  175   2HG   GLU  21          2HG       GLU  21  20.331  16.125   5.390
  176    H    GLY  22           H        GLY  22  16.649  12.770   4.819
  177   1HA   GLY  22          1HA       GLY  22  14.877  12.855   3.268
  178   2HA   GLY  22          2HA       GLY  22  14.145  13.894   4.489
  179    H    ASP  23           H        ASP  23  17.091  15.044   3.087
  180    HA   ASP  23           HA       ASP  23  16.053  17.491   2.195
  181   1HB   ASP  23          1HB       ASP  23  18.453  17.165   2.268
  182   2HB   ASP  23          2HB       ASP  23  18.363  15.874   1.071
  183    H    LYS  24           H        LYS  24  16.648  14.587   0.177
  184    HA   LYS  24           HA       LYS  24  14.851  15.686  -1.912
  185   1HB   LYS  24          1HB       LYS  24  16.698  13.298  -1.745
  186   2HB   LYS  24          2HB       LYS  24  15.499  13.421  -3.031
  187   1HG   LYS  24          1HG       LYS  24  16.456  15.706  -3.576
  188   2HG   LYS  24          2HG       LYS  24  17.757  15.358  -2.440
  189   1HD   LYS  24          1HD       LYS  24  17.087  13.485  -4.720
  190   2HD   LYS  24          2HD       LYS  24  18.204  14.831  -4.920
  191   1HE   LYS  24          1HE       LYS  24  19.517  13.926  -2.959
  192   2HE   LYS  24          2HE       LYS  24  18.479  12.502  -3.002
  193   1HZ   LYS  24          1HZ       LYS  24  19.293  12.906  -5.598
  194   2HZ   LYS  24          2HZ       LYS  24  20.687  13.155  -4.656
  195   3HZ   LYS  24          3HZ       LYS  24  19.833  11.695  -4.536
  196    H    HIS  25           H        HIS  25  13.105  14.214  -2.728
  197    HA   HIS  25           HA       HIS  25  11.851  12.634  -0.498
  198   1HB   HIS  25          1HB       HIS  25   9.703  13.100  -1.660
  199   2HB   HIS  25          2HB       HIS  25  10.516  14.592  -1.186
  200    HD1  HIS  25           HD1      HIS  25  12.066  15.684  -3.180
  201    HD2  HIS  25           HD2      HIS  25   9.103  13.001  -4.362
  202    HE1  HIS  25           HE1      HIS  25  11.702  16.065  -5.657
  203    H    LYS  26           H        LYS  26  13.833  11.470  -2.052
  204    HA   LYS  26           HA       LYS  26  12.267   9.512  -3.671
  205   1HB   LYS  26          1HB       LYS  26  14.943  10.738  -4.389
  206   2HB   LYS  26          2HB       LYS  26  14.181   9.403  -5.253
  207   1HG   LYS  26          1HG       LYS  26  12.240  10.817  -5.772
  208   2HG   LYS  26          2HG       LYS  26  12.960  12.152  -4.872
  209   1HD   LYS  26          1HD       LYS  26  14.818  12.275  -6.425
  210   2HD   LYS  26          2HD       LYS  26  14.262  10.827  -7.266
  211   1HE   LYS  26          1HE       LYS  26  12.117  12.052  -7.783
  212   2HE   LYS  26          2HE       LYS  26  12.863  13.510  -7.129
  213   1HZ   LYS  26          1HZ       LYS  26  14.571  12.194  -8.990
  214   2HZ   LYS  26          2HZ       LYS  26  13.077  12.580  -9.696
  215   3HZ   LYS  26          3HZ       LYS  26  14.019  13.801  -8.982
  216    H    LEU  27           H        LEU  27  13.164   7.349  -3.628
  217    HA   LEU  27           HA       LEU  27  15.279   6.904  -1.536
  218   1HB   LEU  27          1HB       LEU  27  12.983   6.232  -0.784
  219   2HB   LEU  27          2HB       LEU  27  12.898   5.124  -2.151
  220    HG   LEU  27           HG       LEU  27  14.935   3.964  -1.297
  221   1HD1  LEU  27          1HD1      LEU  27  14.703   6.105   0.806
  222   2HD1  LEU  27          2HD1      LEU  27  15.316   4.520   1.276
  223   3HD1  LEU  27          3HD1      LEU  27  16.146   5.450   0.032
  224   1HD2  LEU  27          1HD2      LEU  27  12.637   3.191  -0.734
  225   2HD2  LEU  27          2HD2      LEU  27  13.787   2.829   0.552
  226   3HD2  LEU  27          3HD2      LEU  27  12.676   4.188   0.720
  227    H    LYS  28           H        LYS  28  16.897   5.427  -2.121
  228    HA   LYS  28           HA       LYS  28  16.944   4.724  -4.978
  229   1HB   LYS  28          1HB       LYS  28  18.930   5.704  -3.721
  230   2HB   LYS  28          2HB       LYS  28  19.078   4.150  -2.902
  231   1HG   LYS  28          1HG       LYS  28  19.443   3.006  -4.997
  232   2HG   LYS  28          2HG       LYS  28  19.090   4.471  -5.914
  233   1HD   LYS  28          1HD       LYS  28  21.068   5.562  -5.081
  234   2HD   LYS  28          2HD       LYS  28  21.355   4.271  -3.914
  235   1HE   LYS  28          1HE       LYS  28  22.856   3.908  -5.764
  236   2HE   LYS  28          2HE       LYS  28  21.593   2.682  -5.867
  237   1HZ   LYS  28          1HZ       LYS  28  20.788   5.021  -7.228
  238   2HZ   LYS  28          2HZ       LYS  28  22.309   4.525  -7.802
  239   3HZ   LYS  28          3HZ       LYS  28  20.998   3.450  -7.839
  240    H    LYS  29           H        LYS  29  17.300   2.489  -5.701
  241    HA   LYS  29           HA       LYS  29  15.723   0.523  -4.361
  242   1HB   LYS  29          1HB       LYS  29  16.727  -1.059  -5.979
  243   2HB   LYS  29          2HB       LYS  29  16.167   0.419  -6.754
  244   1HG   LYS  29          1HG       LYS  29  18.256   0.501  -7.696
  245   2HG   LYS  29          2HG       LYS  29  18.787   1.087  -6.129
  246   1HD   LYS  29          1HD       LYS  29  19.304  -1.231  -5.436
  247   2HD   LYS  29          2HD       LYS  29  18.751  -1.817  -7.004
  248   1HE   LYS  29          1HE       LYS  29  20.490  -0.507  -8.134
  249   2HE   LYS  29          2HE       LYS  29  21.029   0.141  -6.585
  250   1HZ   LYS  29          1HZ       LYS  29  20.925  -2.767  -7.111
  251   2HZ   LYS  29          2HZ       LYS  29  22.286  -1.837  -7.509
  252   3HZ   LYS  29          3HZ       LYS  29  21.776  -1.945  -5.892
  253    H    SER  30           H        SER  30  19.220   1.096  -4.405
  254    HA   SER  30           HA       SER  30  20.066  -1.232  -3.044
  255   1HB   SER  30          1HB       SER  30  22.061   0.102  -2.421
  256   2HB   SER  30          2HB       SER  30  21.632   0.295  -4.118
  257    HG   SER  30           HG       SER  30  21.573   2.342  -3.658
  258    H    GLU  31           H        GLU  31  18.971   1.886  -1.711
  259    HA   GLU  31           HA       GLU  31  19.483   0.964   1.011
  260   1HB   GLU  31          1HB       GLU  31  17.991   3.420   0.015
  261   2HB   GLU  31          2HB       GLU  31  18.375   3.105   1.708
  262   1HG   GLU  31          1HG       GLU  31  20.733   3.215   1.286
  263   2HG   GLU  31          2HG       GLU  31  20.484   3.208  -0.460
  264    H    LEU  32           H        LEU  32  16.726   1.238  -1.156
  265    HA   LEU  32           HA       LEU  32  14.669   0.674   0.754
  266   1HB   LEU  32          1HB       LEU  32  14.069   1.482  -1.463
  267   2HB   LEU  32          2HB       LEU  32  14.863   0.107  -2.224
  268    HG   LEU  32           HG       LEU  32  13.221  -1.427  -1.308
  269   1HD1  LEU  32          1HD1      LEU  32  12.326   1.017   0.226
  270   2HD1  LEU  32          2HD1      LEU  32  11.232  -0.337  -0.047
  271   3HD1  LEU  32          3HD1      LEU  32  12.723  -0.583   0.843
  272   1HD2  LEU  32          1HD2      LEU  32  12.660  -0.122  -3.382
  273   2HD2  LEU  32          2HD2      LEU  32  11.241  -0.651  -2.479
  274   3HD2  LEU  32          3HD2      LEU  32  11.783   1.024  -2.368
  275    H    LYS  33           H        LYS  33  16.675  -1.494  -1.271
  276    HA   LYS  33           HA       LYS  33  15.443  -3.902  -0.562
  277   1HB   LYS  33          1HB       LYS  33  18.327  -3.215  -1.153
  278   2HB   LYS  33          2HB       LYS  33  17.831  -4.873  -0.810
  279   1HG   LYS  33          1HG       LYS  33  16.362  -4.926  -2.694
  280   2HG   LYS  33          2HG       LYS  33  16.478  -3.181  -2.923
  281   1HD   LYS  33          1HD       LYS  33  17.861  -4.495  -4.554
  282   2HD   LYS  33          2HD       LYS  33  18.806  -3.366  -3.584
  283   1HE   LYS  33          1HE       LYS  33  19.689  -5.087  -2.227
  284   2HE   LYS  33          2HE       LYS  33  18.446  -6.237  -2.721
  285   1HZ   LYS  33          1HZ       LYS  33  20.354  -5.090  -4.665
  286   2HZ   LYS  33          2HZ       LYS  33  20.738  -6.471  -3.758
  287   3HZ   LYS  33          3HZ       LYS  33  19.404  -6.492  -4.812
  288    H    GLU  34           H        GLU  34  18.241  -2.379   1.077
  289    HA   GLU  34           HA       GLU  34  18.515  -4.146   3.209
  290   1HB   GLU  34          1HB       GLU  34  18.658  -1.119   3.419
  291   2HB   GLU  34          2HB       GLU  34  19.396  -2.266   4.538
  292   1HG   GLU  34          1HG       GLU  34  20.029  -2.144   1.576
  293   2HG   GLU  34          2HG       GLU  34  21.002  -1.370   2.827
  294    H    LEU  35           H        LEU  35  15.991  -1.686   2.811
  295    HA   LEU  35           HA       LEU  35  14.910  -1.977   5.490
  296   1HB   LEU  35          1HB       LEU  35  14.402  -0.019   4.036
  297   2HB   LEU  35          2HB       LEU  35  13.518  -1.083   2.951
  298    HG   LEU  35           HG       LEU  35  11.972  -1.672   4.806
  299   1HD1  LEU  35          1HD1      LEU  35  13.827   0.154   6.318
  300   2HD1  LEU  35          2HD1      LEU  35  12.130   0.073   6.789
  301   3HD1  LEU  35          3HD1      LEU  35  13.122  -1.381   6.823
  302   1HD2  LEU  35          1HD2      LEU  35  12.327   1.271   4.175
  303   2HD2  LEU  35          2HD2      LEU  35  11.309   0.114   3.318
  304   3HD2  LEU  35          3HD2      LEU  35  10.894   0.606   4.960
  305    H    ILE  36           H        ILE  36  14.087  -3.544   2.365
  306    HA   ILE  36           HA       ILE  36  11.883  -5.092   3.252
  307    HB   ILE  36           HB       ILE  36  14.052  -6.040   1.373
  308   1HG1  ILE  36          1HG1      ILE  36  11.737  -4.131   0.921
  309   2HG1  ILE  36          2HG1      ILE  36  13.451  -3.794   0.687
  310   1HG2  ILE  36          1HG2      ILE  36  12.154  -7.583   2.146
  311   2HG2  ILE  36          2HG2      ILE  36  11.057  -6.497   1.292
  312   3HG2  ILE  36          3HG2      ILE  36  12.309  -7.365   0.403
  313   1HD1  ILE  36          1HD1      ILE  36  13.443  -5.689  -1.032
  314   2HD1  ILE  36          2HD1      ILE  36  11.683  -5.637  -0.934
  315   3HD1  ILE  36          3HD1      ILE  36  12.578  -4.223  -1.493
  316    H    ASN  37           H        ASN  37  15.372  -5.641   3.574
  317    HA   ASN  37           HA       ASN  37  15.222  -8.302   4.580
  318   1HB   ASN  37          1HB       ASN  37  17.303  -7.382   3.735
  319   2HB   ASN  37          2HB       ASN  37  17.315  -6.156   5.002
  320   1HD2  ASN  37          2HD2      ASN  37  16.854  -9.748   4.942
  321   2HD2  ASN  37          1HD2      ASN  37  17.949 -10.049   6.203
  322    H    ASN  38           H        ASN  38  14.787  -5.196   6.171
  323    HA   ASN  38           HA       ASN  38  14.631  -6.589   8.833
  324   1HB   ASN  38          1HB       ASN  38  15.133  -3.653   8.281
  325   2HB   ASN  38          2HB       ASN  38  15.207  -4.465   9.846
  326   1HD2  ASN  38          2HD2      ASN  38  17.529  -3.206   9.182
  327   2HD2  ASN  38          1HD2      ASN  38  18.707  -4.307   8.652
  328    H    GLU  39           H        GLU  39  12.592  -5.529   6.476
  329    HA   GLU  39           HA       GLU  39  10.554  -4.563   8.476
  330   1HB   GLU  39          1HB       GLU  39  11.354  -2.913   6.690
  331   2HB   GLU  39          2HB       GLU  39  10.533  -3.946   5.519
  332   1HG   GLU  39          1HG       GLU  39   8.956  -2.253   6.142
  333   2HG   GLU  39          2HG       GLU  39   8.451  -3.726   6.970
  334    H    LEU  40           H        LEU  40  11.213  -6.727   5.779
  335    HA   LEU  40           HA       LEU  40   8.482  -7.935   6.154
  336   1HB   LEU  40          1HB       LEU  40  10.101  -7.331   3.718
  337   2HB   LEU  40          2HB       LEU  40   9.262  -8.880   3.711
  338    HG   LEU  40           HG       LEU  40   7.129  -7.761   4.158
  339   1HD1  LEU  40          1HD1      LEU  40   8.904  -5.337   4.400
  340   2HD1  LEU  40          2HD1      LEU  40   7.219  -5.153   3.908
  341   3HD1  LEU  40          3HD1      LEU  40   7.606  -5.876   5.465
  342   1HD2  LEU  40          1HD2      LEU  40   7.897  -8.016   1.814
  343   2HD2  LEU  40          2HD2      LEU  40   6.904  -6.573   2.016
  344   3HD2  LEU  40          3HD2      LEU  40   8.658  -6.428   1.900
  345    H    SER  41           H        SER  41  11.153  -8.410   7.513
  346    HA   SER  41           HA       SER  41  12.124 -10.984   6.627
  347   1HB   SER  41          1HB       SER  41  13.518  -9.506   7.999
  348   2HB   SER  41          2HB       SER  41  12.351  -9.596   9.314
  349    HG   SER  41           HG       SER  41  12.730 -11.970   9.114
  350    H    HIS  42           H        HIS  42   9.487  -9.943   8.674
  351    HA   HIS  42           HA       HIS  42   9.125 -12.495  10.006
  352   1HB   HIS  42          1HB       HIS  42   8.255 -10.327  10.898
  353   2HB   HIS  42          2HB       HIS  42   7.110 -10.272   9.558
  354    HD1  HIS  42           HD1      HIS  42   8.101 -12.792  12.260
  355    HD2  HIS  42           HD2      HIS  42   4.714 -11.447  10.235
  356    HE1  HIS  42           HE1      HIS  42   6.134 -14.049  13.241
  357    H    PHE  43           H        PHE  43   7.658 -10.910   7.175
  358    HA   PHE  43           HA       PHE  43   5.819 -13.067   6.623
  359   1HB   PHE  43          1HB       PHE  43   6.912 -10.811   4.925
  360   2HB   PHE  43          2HB       PHE  43   5.724 -11.969   4.326
  361    HD1  PHE  43           HD1      PHE  43   3.547 -12.266   5.675
  362    HD2  PHE  43           HD2      PHE  43   6.223  -8.948   6.209
  363    HE1  PHE  43           HE1      PHE  43   1.730 -10.975   6.760
  364    HE2  PHE  43           HE2      PHE  43   4.406  -7.658   7.295
  365    HZ   PHE  43           HZ       PHE  43   2.159  -8.671   7.570
  366    H    LEU  44           H        LEU  44   9.184 -12.532   5.966
  367    HA   LEU  44           HA       LEU  44   9.670 -14.042   3.685
  368   1HB   LEU  44          1HB       LEU  44  11.264 -12.860   5.516
  369   2HB   LEU  44          2HB       LEU  44  11.494 -14.528   6.017
  370    HG   LEU  44           HG       LEU  44  13.220 -13.967   4.416
  371   1HD1  LEU  44          1HD1      LEU  44  11.967 -16.217   4.297
  372   2HD1  LEU  44          2HD1      LEU  44  11.221 -15.576   2.831
  373   3HD1  LEU  44          3HD1      LEU  44  12.971 -15.771   2.918
  374   1HD2  LEU  44          1HD2      LEU  44  11.538 -12.165   3.317
  375   2HD2  LEU  44          2HD2      LEU  44  12.909 -12.827   2.435
  376   3HD2  LEU  44          3HD2      LEU  44  11.298 -13.480   2.164
  377    H    GLU  45           H        GLU  45   8.715 -15.205   6.860
  378    HA   GLU  45           HA       GLU  45   9.369 -17.977   6.339
  379   1HB   GLU  45          1HB       GLU  45   8.995 -16.872   8.623
  380   2HB   GLU  45          2HB       GLU  45   7.270 -16.989   8.274
  381   1HG   GLU  45          1HG       GLU  45   7.571 -19.449   7.892
  382   2HG   GLU  45          2HG       GLU  45   9.246 -19.283   8.420
  383    H    GLU  46           H        GLU  46   6.412 -16.034   6.047
  384    HA   GLU  46           HA       GLU  46   4.897 -18.353   5.036
  385   1HB   GLU  46          1HB       GLU  46   4.067 -15.441   5.181
  386   2HB   GLU  46          2HB       GLU  46   3.006 -16.834   4.965
  387   1HG   GLU  46          1HG       GLU  46   3.922 -17.693   7.197
  388   2HG   GLU  46          2HG       GLU  46   4.608 -16.082   7.416
  389    H    ILE  47           H        ILE  47   6.850 -18.237   3.292
  390    HA   ILE  47           HA       ILE  47   5.788 -16.739   0.908
  391    HB   ILE  47           HB       ILE  47   8.654 -17.511   1.540
  392   1HG1  ILE  47          1HG1      ILE  47   7.944 -15.632   2.920
  393   2HG1  ILE  47          2HG1      ILE  47   9.016 -15.043   1.654
  394   1HG2  ILE  47          1HG2      ILE  47   7.377 -16.125  -0.824
  395   2HG2  ILE  47          2HG2      ILE  47   9.107 -16.054  -0.489
  396   3HG2  ILE  47          3HG2      ILE  47   8.338 -17.604  -0.826
  397   1HD1  ILE  47          1HD1      ILE  47   6.750 -14.643   0.342
  398   2HD1  ILE  47          2HD1      ILE  47   6.055 -14.664   1.962
  399   3HD1  ILE  47          3HD1      ILE  47   7.292 -13.482   1.550
  400    H    LYS  48           H        LYS  48   4.619 -18.365  -0.085
  401    HA   LYS  48           HA       LYS  48   5.742 -21.087  -0.253
  402   1HB   LYS  48          1HB       LYS  48   3.257 -20.098  -1.664
  403   2HB   LYS  48          2HB       LYS  48   3.636 -21.737  -1.132
  404   1HG   LYS  48          1HG       LYS  48   3.033 -19.351   0.638
  405   2HG   LYS  48          2HG       LYS  48   2.025 -20.781   0.415
  406   1HD   LYS  48          1HD       LYS  48   4.039 -22.134   1.263
  407   2HD   LYS  48          2HD       LYS  48   4.710 -20.590   1.789
  408   1HE   LYS  48          1HE       LYS  48   2.152 -21.913   2.704
  409   2HE   LYS  48          2HE       LYS  48   3.541 -21.438   3.681
  410   1HZ   LYS  48          1HZ       LYS  48   2.014 -19.433   2.149
  411   2HZ   LYS  48          2HZ       LYS  48   1.482 -19.940   3.678
  412   3HZ   LYS  48          3HZ       LYS  48   3.006 -19.207   3.510
  413    H    GLU  49           H        GLU  49   5.029 -18.357  -2.423
  414    HA   GLU  49           HA       GLU  49   6.133 -19.799  -4.743
  415   1HB   GLU  49          1HB       GLU  49   5.024 -17.014  -4.332
  416   2HB   GLU  49          2HB       GLU  49   5.768 -17.514  -5.851
  417   1HG   GLU  49          1HG       GLU  49   3.301 -17.812  -5.883
  418   2HG   GLU  49          2HG       GLU  49   4.155 -19.344  -6.070
  419    H    GLN  50           H        GLN  50   8.353 -20.045  -4.637
  420    HA   GLN  50           HA       GLN  50  10.037 -17.947  -3.460
  421   1HB   GLN  50          1HB       GLN  50  10.665 -20.581  -4.817
  422   2HB   GLN  50          2HB       GLN  50  11.901 -19.496  -4.179
  423   1HG   GLN  50          1HG       GLN  50  11.411 -21.151  -2.480
  424   2HG   GLN  50          2HG       GLN  50  10.746 -19.608  -1.947
  425   1HE2  GLN  50          1HE2      GLN  50   9.103 -20.724  -0.634
  426   2HE2  GLN  50          2HE2      GLN  50   7.773 -21.481  -1.368
  427    H    GLU  51           H        GLU  51   9.031 -19.018  -6.642
  428    HA   GLU  51           HA       GLU  51  11.097 -17.552  -8.066
  429   1HB   GLU  51          1HB       GLU  51   8.420 -18.551  -9.095
  430   2HB   GLU  51          2HB       GLU  51   9.799 -18.065 -10.082
  431   1HG   GLU  51          1HG       GLU  51   9.888 -20.315  -8.055
  432   2HG   GLU  51          2HG       GLU  51   9.597 -20.555  -9.778
  433    H    VAL  52           H        VAL  52   8.068 -16.623  -6.637
  434    HA   VAL  52           HA       VAL  52   7.749 -14.230  -8.304
  435    HB   VAL  52           HB       VAL  52   6.572 -15.058  -5.630
  436   1HG1  VAL  52          1HG1      VAL  52   6.152 -12.574  -7.308
  437   2HG1  VAL  52          2HG1      VAL  52   4.972 -13.123  -6.118
  438   3HG1  VAL  52          3HG1      VAL  52   6.595 -12.665  -5.604
  439   1HG2  VAL  52          1HG2      VAL  52   5.900 -16.237  -7.809
  440   2HG2  VAL  52          2HG2      VAL  52   4.591 -15.531  -6.862
  441   3HG2  VAL  52          3HG2      VAL  52   5.191 -14.698  -8.295
  442    H    VAL  53           H        VAL  53   8.905 -14.864  -4.951
  443    HA   VAL  53           HA       VAL  53   9.727 -12.164  -4.502
  444    HB   VAL  53           HB       VAL  53  10.717 -14.773  -3.312
  445   1HG1  VAL  53          1HG1      VAL  53  11.325 -11.890  -2.627
  446   2HG1  VAL  53          2HG1      VAL  53  11.518 -13.195  -1.457
  447   3HG1  VAL  53          3HG1      VAL  53  12.468 -13.195  -2.943
  448   1HG2  VAL  53          1HG2      VAL  53   8.705 -12.674  -2.458
  449   2HG2  VAL  53          2HG2      VAL  53   8.410 -14.385  -2.766
  450   3HG2  VAL  53          3HG2      VAL  53   9.344 -13.891  -1.355
  451    H    ASP  54           H        ASP  54  11.310 -14.921  -6.031
  452    HA   ASP  54           HA       ASP  54  13.952 -13.891  -6.130
  453   1HB   ASP  54          1HB       ASP  54  12.469 -15.659  -8.096
  454   2HB   ASP  54          2HB       ASP  54  14.205 -15.356  -8.154
  455    H    LYS  55           H        LYS  55  11.198 -13.428  -8.358
  456    HA   LYS  55           HA       LYS  55  12.723 -11.815 -10.203
  457   1HB   LYS  55          1HB       LYS  55   9.733 -12.076  -9.750
  458   2HB   LYS  55          2HB       LYS  55  10.437 -11.139 -11.064
  459   1HG   LYS  55          1HG       LYS  55  11.279 -14.010 -10.702
  460   2HG   LYS  55          2HG       LYS  55   9.726 -13.667 -11.458
  461   1HD   LYS  55          1HD       LYS  55  12.188 -12.223 -12.434
  462   2HD   LYS  55          2HD       LYS  55  11.893 -13.880 -12.953
  463   1HE   LYS  55          1HE       LYS  55   9.637 -13.207 -13.756
  464   2HE   LYS  55          2HE       LYS  55   9.990 -11.541 -13.300
  465   1HZ   LYS  55          1HZ       LYS  55  11.948 -11.658 -14.787
  466   2HZ   LYS  55          2HZ       LYS  55  11.421 -13.182 -15.314
  467   3HZ   LYS  55          3HZ       LYS  55  10.464 -11.807 -15.602
  468    H    VAL  56           H        VAL  56  11.042 -11.086  -7.213
  469    HA   VAL  56           HA       VAL  56  10.774  -8.239  -7.578
  470    HB   VAL  56           HB       VAL  56  11.252  -9.887  -5.080
  471   1HG1  VAL  56          1HG1      VAL  56  10.464  -6.995  -5.506
  472   2HG1  VAL  56          2HG1      VAL  56  10.216  -7.843  -3.980
  473   3HG1  VAL  56          3HG1      VAL  56  11.849  -7.610  -4.605
  474   1HG2  VAL  56          1HG2      VAL  56   9.152 -10.289  -6.526
  475   2HG2  VAL  56          2HG2      VAL  56   8.886  -9.905  -4.827
  476   3HG2  VAL  56          3HG2      VAL  56   8.665  -8.660  -6.056
  477    H    MET  57           H        MET  57  13.314 -10.142  -5.914
  478    HA   MET  57           HA       MET  57  15.102  -8.028  -5.444
  479   1HB   MET  57          1HB       MET  57  15.578 -10.956  -6.029
  480   2HB   MET  57          2HB       MET  57  16.889  -9.855  -5.602
  481   1HG   MET  57          1HG       MET  57  14.408 -10.117  -3.896
  482   2HG   MET  57          2HG       MET  57  15.812 -11.160  -3.669
  483   1HE   MET  57          1HE       MET  57  14.716  -9.845  -1.547
  484   2HE   MET  57          2HE       MET  57  15.658  -8.565  -0.787
  485   3HE   MET  57          3HE       MET  57  14.348  -8.149  -1.890
  486    H    GLU  58           H        GLU  58  14.363  -9.610  -8.472
  487    HA   GLU  58           HA       GLU  58  16.733  -8.423  -9.790
  488   1HB   GLU  58          1HB       GLU  58  15.646 -10.726 -10.400
  489   2HB   GLU  58          2HB       GLU  58  14.429  -9.754 -11.228
  490   1HG   GLU  58          1HG       GLU  58  16.380  -8.581 -12.403
  491   2HG   GLU  58          2HG       GLU  58  17.399  -9.880 -11.780
  492    H    THR  59           H        THR  59  13.259  -7.806  -9.527
  493    HA   THR  59           HA       THR  59  13.270  -5.729 -11.551
  494    HB   THR  59           HB       THR  59  11.175  -4.985 -10.350
  495    HG1  THR  59           HG1      THR  59  12.261  -6.448  -8.443
  496   1HG2  THR  59          1HG2      THR  59  11.465  -7.890 -11.128
  497   2HG2  THR  59          2HG2      THR  59   9.910  -7.102 -10.858
  498   3HG2  THR  59          3HG2      THR  59  10.961  -6.555 -12.164
  499    H    LEU  60           H        LEU  60  13.575  -5.615  -7.951
  500    HA   LEU  60           HA       LEU  60  14.005  -2.789  -7.835
  501   1HB   LEU  60          1HB       LEU  60  15.303  -4.916  -6.106
  502   2HB   LEU  60          2HB       LEU  60  15.040  -3.225  -5.685
  503    HG   LEU  60           HG       LEU  60  12.806  -5.179  -6.308
  504   1HD1  LEU  60          1HD1      LEU  60  14.056  -4.324  -3.689
  505   2HD1  LEU  60          2HD1      LEU  60  12.431  -5.005  -3.784
  506   3HD1  LEU  60          3HD1      LEU  60  13.821  -5.964  -4.295
  507   1HD2  LEU  60          1HD2      LEU  60  12.934  -2.327  -5.302
  508   2HD2  LEU  60          2HD2      LEU  60  12.005  -2.970  -6.656
  509   3HD2  LEU  60          3HD2      LEU  60  11.522  -3.341  -5.004
  510    H    ASP  61           H        ASP  61  16.427  -5.437  -7.903
  511    HA   ASP  61           HA       ASP  61  18.710  -3.832  -8.193
  512   1HB   ASP  61          1HB       ASP  61  18.129  -6.521  -9.474
  513   2HB   ASP  61          2HB       ASP  61  19.730  -5.792  -9.343
  514    H    GLU  62           H        GLU  62  16.177  -4.518 -10.490
  515    HA   GLU  62           HA       GLU  62  17.761  -3.267 -12.689
  516   1HB   GLU  62          1HB       GLU  62  15.175  -4.797 -12.592
  517   2HB   GLU  62          2HB       GLU  62  15.723  -3.981 -14.049
  518   1HG   GLU  62          1HG       GLU  62  17.752  -5.332 -14.102
  519   2HG   GLU  62          2HG       GLU  62  17.319  -6.092 -12.571
  520    H    ASP  63           H        ASP  63  16.939  -1.720 -10.621
  521    HA   ASP  63           HA       ASP  63  14.605  -0.199 -10.651
  522   1HB   ASP  63          1HB       ASP  63  16.487   0.204  -9.157
  523   2HB   ASP  63          2HB       ASP  63  17.418   0.872 -10.497
  524    H    GLY  64           H        GLY  64  17.314  -0.123 -12.912
  525   1HA   GLY  64          1HA       GLY  64  17.649   0.956 -14.945
  526   2HA   GLY  64          2HA       GLY  64  15.935   0.585 -15.181
  527    H    ASP  65           H        ASP  65  15.743   2.611 -12.625
  528    HA   ASP  65           HA       ASP  65  15.539   5.015 -14.395
  529   1HB   ASP  65          1HB       ASP  65  14.039   5.904 -12.607
  530   2HB   ASP  65          2HB       ASP  65  13.457   4.407 -13.335
  531    H    GLY  66           H        GLY  66  17.101   3.993 -11.268
  532   1HA   GLY  66          1HA       GLY  66  19.180   5.059 -10.624
  533   2HA   GLY  66          2HA       GLY  66  18.614   6.544 -11.383
  534    H    GLU  67           H        GLU  67  15.872   6.124 -10.174
  535    HA   GLU  67           HA       GLU  67  16.422   6.346  -7.273
  536   1HB   GLU  67          1HB       GLU  67  15.340   8.600  -8.977
  537   2HB   GLU  67          2HB       GLU  67  15.037   8.523  -7.242
  538   1HG   GLU  67          1HG       GLU  67  17.511   8.377  -6.868
  539   2HG   GLU  67          2HG       GLU  67  17.746   8.615  -8.600
  540    H    CYS  68           H        CYS  68  14.748   5.423  -6.123
  541    HA   CYS  68           HA       CYS  68  12.248   4.755  -7.625
  542   1HB   CYS  68          1HB       CYS  68  13.289   2.799  -6.707
  543   2HB   CYS  68          2HB       CYS  68  13.533   3.581  -5.147
  544    HG   CYS  68           HG       CYS  68  10.934   2.280  -6.096
  545    H    ASP  69           H        ASP  69  10.426   5.866  -7.125
  546    HA   ASP  69           HA       ASP  69  10.457   7.776  -4.893
  547   1HB   ASP  69          1HB       ASP  69   9.454   8.238  -7.187
  548   2HB   ASP  69          2HB       ASP  69   8.149   7.136  -6.745
  549    H    PHE  70           H        PHE  70   8.000   7.829  -3.845
  550    HA   PHE  70           HA       PHE  70   7.923   5.413  -2.209
  551   1HB   PHE  70          1HB       PHE  70   7.431   7.703  -1.300
  552   2HB   PHE  70          2HB       PHE  70   5.978   7.747  -2.296
  553    HD1  PHE  70           HD1      PHE  70   4.202   5.951  -1.952
  554    HD2  PHE  70           HD2      PHE  70   7.436   6.598   0.800
  555    HE1  PHE  70           HE1      PHE  70   2.952   4.729  -0.195
  556    HE2  PHE  70           HE2      PHE  70   6.185   5.376   2.557
  557    HZ   PHE  70           HZ       PHE  70   3.943   4.441   2.059
  558    H    GLN  71           H        GLN  71   6.031   6.728  -4.890
  559    HA   GLN  71           HA       GLN  71   3.801   4.959  -4.707
  560   1HB   GLN  71          1HB       GLN  71   4.100   6.951  -6.293
  561   2HB   GLN  71          2HB       GLN  71   5.053   5.867  -7.307
  562   1HG   GLN  71          1HG       GLN  71   3.164   4.327  -7.498
  563   2HG   GLN  71          2HG       GLN  71   2.208   5.330  -6.406
  564   1HE2  GLN  71          2HE2      GLN  71   0.591   5.926  -7.974
  565   2HE2  GLN  71          1HE2      GLN  71   0.944   6.901  -9.318
  566    H    GLU  72           H        GLU  72   7.009   4.539  -6.178
  567    HA   GLU  72           HA       GLU  72   6.402   1.917  -7.261
  568   1HB   GLU  72          1HB       GLU  72   8.958   3.447  -6.752
  569   2HB   GLU  72          2HB       GLU  72   8.996   1.773  -7.307
  570   1HG   GLU  72          1HG       GLU  72   7.807   2.321  -9.317
  571   2HG   GLU  72          2HG       GLU  72   7.418   3.935  -8.722
  572    H    PHE  73           H        PHE  73   7.299   3.101  -4.145
  573    HA   PHE  73           HA       PHE  73   8.208   0.480  -3.115
  574   1HB   PHE  73          1HB       PHE  73   9.164   2.461  -2.067
  575   2HB   PHE  73          2HB       PHE  73   7.561   3.135  -1.788
  576    HD1  PHE  73           HD1      PHE  73   9.212  -0.193  -1.160
  577    HD2  PHE  73           HD2      PHE  73   6.923   3.065   0.459
  578    HE1  PHE  73           HE1      PHE  73   9.127  -1.341   1.034
  579    HE2  PHE  73           HE2      PHE  73   6.840   1.913   2.652
  580    HZ   PHE  73           HZ       PHE  73   7.941  -0.289   2.940
  581    H    MET  74           H        MET  74   5.170   2.347  -2.955
  582    HA   MET  74           HA       MET  74   3.950   0.354  -1.239
  583   1HB   MET  74          1HB       MET  74   3.074   2.736  -1.706
  584   2HB   MET  74          2HB       MET  74   2.452   2.080  -3.222
  585   1HG   MET  74          1HG       MET  74   0.660   1.914  -1.641
  586   2HG   MET  74          2HG       MET  74   1.301   0.283  -1.834
  587   1HE   MET  74          1HE       MET  74   0.851  -0.958   0.098
  588   2HE   MET  74          2HE       MET  74   2.616  -1.055   0.070
  589   3HE   MET  74          3HE       MET  74   1.768  -0.819   1.595
  590    H    ALA  75           H        ALA  75   4.520   0.501  -4.739
  591    HA   ALA  75           HA       ALA  75   2.655  -1.690  -5.313
  592   1HB   ALA  75          1HB       ALA  75   4.879  -0.333  -6.852
  593   2HB   ALA  75          2HB       ALA  75   3.953  -1.690  -7.493
  594   3HB   ALA  75          3HB       ALA  75   3.141  -0.173  -7.106
  595    H    PHE  76           H        PHE  76   6.251  -1.478  -5.159
  596    HA   PHE  76           HA       PHE  76   6.627  -4.270  -5.560
  597   1HB   PHE  76          1HB       PHE  76   8.293  -2.102  -4.295
  598   2HB   PHE  76          2HB       PHE  76   8.819  -3.777  -4.146
  599    HD1  PHE  76           HD1      PHE  76   8.532  -5.150  -6.500
  600    HD2  PHE  76           HD2      PHE  76   9.206  -0.923  -6.102
  601    HE1  PHE  76           HE1      PHE  76   9.439  -5.075  -8.798
  602    HE2  PHE  76           HE2      PHE  76  10.118  -0.854  -8.404
  603    HZ   PHE  76           HZ       PHE  76  10.235  -2.928  -9.753
  604    H    VAL  77           H        VAL  77   5.886  -2.447  -2.638
  605    HA   VAL  77           HA       VAL  77   6.395  -4.569  -0.770
  606    HB   VAL  77           HB       VAL  77   4.521  -2.188  -0.688
  607   1HG1  VAL  77          1HG1      VAL  77   5.063  -4.316   1.394
  608   2HG1  VAL  77          2HG1      VAL  77   4.472  -2.710   1.822
  609   3HG1  VAL  77          3HG1      VAL  77   3.502  -3.762   0.790
  610   1HG2  VAL  77          1HG2      VAL  77   7.096  -1.970  -0.627
  611   2HG2  VAL  77          2HG2      VAL  77   6.187  -1.179   0.660
  612   3HG2  VAL  77          3HG2      VAL  77   6.995  -2.716   0.968
  613    H    SER  78           H        SER  78   3.637  -3.793  -2.832
  614    HA   SER  78           HA       SER  78   1.813  -5.666  -1.607
  615   1HB   SER  78          1HB       SER  78   0.381  -5.216  -3.458
  616   2HB   SER  78          2HB       SER  78   1.235  -3.707  -3.149
  617    HG   SER  78           HG       SER  78   2.814  -4.803  -4.751
  618    H    MET  79           H        MET  79   3.726  -5.861  -4.642
  619    HA   MET  79           HA       MET  79   3.022  -8.432  -5.432
  620   1HB   MET  79          1HB       MET  79   5.698  -7.032  -5.610
  621   2HB   MET  79          2HB       MET  79   5.343  -8.552  -6.431
  622   1HG   MET  79          1HG       MET  79   3.465  -7.485  -7.615
  623   2HG   MET  79          2HG       MET  79   3.801  -5.965  -6.786
  624   1HE   MET  79          1HE       MET  79   4.370  -8.206  -9.656
  625   2HE   MET  79          2HE       MET  79   6.011  -7.941 -10.239
  626   3HE   MET  79          3HE       MET  79   5.736  -8.818  -8.728
  627    H    VAL  80           H        VAL  80   5.418  -7.553  -2.955
  628    HA   VAL  80           HA       VAL  80   6.300 -10.301  -2.598
  629    HB   VAL  80           HB       VAL  80   6.532  -7.975  -0.659
  630   1HG1  VAL  80          1HG1      VAL  80   7.897 -10.661  -0.909
  631   2HG1  VAL  80          2HG1      VAL  80   8.605  -9.332   0.011
  632   3HG1  VAL  80          3HG1      VAL  80   7.043 -10.001   0.486
  633   1HG2  VAL  80          1HG2      VAL  80   7.481  -7.526  -2.950
  634   2HG2  VAL  80          2HG2      VAL  80   8.697  -7.537  -1.669
  635   3HG2  VAL  80          3HG2      VAL  80   8.524  -8.931  -2.736
  636    H    THR  81           H        THR  81   4.147  -8.159  -0.671
  637    HA   THR  81           HA       THR  81   3.436 -10.143   1.252
  638    HB   THR  81           HB       THR  81   1.637  -7.933   0.215
  639    HG1  THR  81           HG1      THR  81   3.552  -6.999   0.794
  640   1HG2  THR  81          1HG2      THR  81   0.633  -9.650   1.730
  641   2HG2  THR  81          2HG2      THR  81   1.846  -9.238   2.942
  642   3HG2  THR  81          3HG2      THR  81   0.658  -8.036   2.439
  643    H    THR  82           H        THR  82   2.034  -9.292  -1.891
  644    HA   THR  82           HA       THR  82  -0.103 -11.242  -1.732
  645    HB   THR  82           HB       THR  82  -0.313 -10.774  -4.198
  646    HG1  THR  82           HG1      THR  82   1.064  -9.255  -5.069
  647   1HG2  THR  82          1HG2      THR  82  -1.430  -9.394  -2.436
  648   2HG2  THR  82          2HG2      THR  82  -0.045  -8.303  -2.466
  649   3HG2  THR  82          3HG2      THR  82  -1.058  -8.480  -3.898
  650    H    ALA  83           H        ALA  83   3.258 -11.390  -2.581
  651    HA   ALA  83           HA       ALA  83   3.275 -13.588  -4.376
  652   1HB   ALA  83          1HB       ALA  83   5.292 -12.237  -3.707
  653   2HB   ALA  83          2HB       ALA  83   5.284 -13.081  -2.160
  654   3HB   ALA  83          3HB       ALA  83   5.561 -13.977  -3.654
  655    H    CYS  84           H        CYS  84   2.680 -13.422  -0.945
  656    HA   CYS  84           HA       CYS  84   3.053 -16.255  -0.432
  657   1HB   CYS  84          1HB       CYS  84   2.105 -15.804   1.731
  658   2HB   CYS  84          2HB       CYS  84   3.100 -14.409   1.314
  659    HG   CYS  84           HG       CYS  84   0.971 -13.049   0.795
  660    H    HIS  85           H        HIS  85   1.393 -17.839  -0.181
  661    HA   HIS  85           HA       HIS  85  -0.614 -17.961  -2.108
  662   1HB   HIS  85          1HB       HIS  85  -1.686 -19.688  -0.690
  663   2HB   HIS  85          2HB       HIS  85   0.064 -19.904  -0.759
  664    HD1  HIS  85           HD1      HIS  85   0.645 -17.491   1.279
  665    HD2  HIS  85           HD2      HIS  85  -1.907 -20.719   1.951
  666    HE1  HIS  85           HE1      HIS  85   0.429 -17.723   3.792
  667    H    GLU  86           H        GLU  86  -3.081 -18.093  -1.515
  668    HA   GLU  86           HA       GLU  86  -4.099 -15.541  -1.056
  669   1HB   GLU  86          1HB       GLU  86  -6.211 -16.863  -0.225
  670   2HB   GLU  86          2HB       GLU  86  -5.659 -17.086  -1.885
  671   1HG   GLU  86          1HG       GLU  86  -4.639 -19.166  -1.397
  672   2HG   GLU  86          2HG       GLU  86  -4.674 -18.873   0.341
  673    H    PHE  87           H        PHE  87  -3.282 -14.393   0.705
  674    HA   PHE  87           HA       PHE  87  -2.882 -15.531   3.304
  675   1HB   PHE  87          1HB       PHE  87  -2.711 -13.184   4.084
  676   2HB   PHE  87          2HB       PHE  87  -1.745 -13.470   2.638
  677    HD1  PHE  87           HD1      PHE  87  -5.017 -12.134   3.829
  678    HD2  PHE  87           HD2      PHE  87  -2.140 -12.245   0.641
  679    HE1  PHE  87           HE1      PHE  87  -6.236 -10.317   2.665
  680    HE2  PHE  87           HE2      PHE  87  -3.361 -10.429  -0.523
  681    HZ   PHE  87           HZ       PHE  87  -5.408  -9.464   0.489
  682    H    PHE  88           H        PHE  88  -5.714 -14.278   1.699
  683    HA   PHE  88           HA       PHE  88  -7.346 -13.583   3.901
  684   1HB   PHE  88          1HB       PHE  88  -8.352 -15.199   1.549
  685   2HB   PHE  88          2HB       PHE  88  -9.226 -13.991   2.490
  686    HD1  PHE  88           HD1      PHE  88  -8.584 -11.569   2.311
  687    HD2  PHE  88           HD2      PHE  88  -6.951 -14.578  -0.282
  688    HE1  PHE  88           HE1      PHE  88  -7.858  -9.806   0.722
  689    HE2  PHE  88           HE2      PHE  88  -6.226 -12.818  -1.871
  690    HZ   PHE  88           HZ       PHE  88  -6.679 -10.432  -1.369
  691    H    GLU  89           H        GLU  89  -6.639 -16.770   2.543
  692    HA   GLU  89           HA       GLU  89  -8.082 -18.050   4.813
  693   1HB   GLU  89          1HB       GLU  89  -6.930 -19.400   2.364
  694   2HB   GLU  89          2HB       GLU  89  -8.129 -20.042   3.487
  695   1HG   GLU  89          1HG       GLU  89  -9.693 -18.222   2.800
  696   2HG   GLU  89          2HG       GLU  89  -8.507 -17.694   1.606
  697    H    HIS  90           H        HIS  90  -5.838 -16.947   5.758
  698    HA   HIS  90           HA       HIS  90  -3.451 -18.526   5.455
  699   1HB   HIS  90          1HB       HIS  90  -3.567 -16.179   6.397
  700   2HB   HIS  90          2HB       HIS  90  -4.243 -16.875   7.870
  701    HD1  HIS  90           HD1      HIS  90  -2.404 -16.945   9.554
  702    HD2  HIS  90           HD2      HIS  90  -1.070 -18.101   5.777
  703    HE1  HIS  90           HE1      HIS  90   0.012 -17.652   9.833
  704    H    GLU  91           H        GLU  91  -4.854 -20.617   5.614
  705    HA   GLU  91           HA       GLU  91  -5.795 -21.471   8.196
  706   1HB   GLU  91          1HB       GLU  91  -4.939 -23.056   5.756
  707   2HB   GLU  91          2HB       GLU  91  -5.725 -23.760   7.169
  708   1HG   GLU  91          1HG       GLU  91  -6.917 -21.481   5.571
  709   2HG   GLU  91          2HG       GLU  91  -7.297 -23.177   5.271
  710   1H    MET   0          1H        MET   0   9.600  -7.202  13.329
  711   2H    MET   0          2H        MET   0  10.163  -7.539  14.894
  712   3H    MET   0          3H        MET   0   9.359  -8.742  14.004
  713    HA   MET   0           HA       MET   0   7.307  -7.511  14.080
  714   1HB   MET   0          1HB       MET   0   7.041  -7.494  16.627
  715   2HB   MET   0          2HB       MET   0   7.576  -9.015  15.911
  716   1HG   MET   0          1HG       MET   0   9.839  -8.642  16.560
  717   2HG   MET   0          2HG       MET   0   9.528  -6.949  16.941
  718   1HE   MET   0          1HE       MET   0  11.053  -7.936  18.839
  719   2HE   MET   0          2HE       MET   0  10.072  -6.633  19.523
  720   3HE   MET   0          3HE       MET   0  10.307  -8.128  20.425
  721    H    SER   1           H        SER   1   8.877  -5.419  13.191
  722    HA   SER   1           HA       SER   1   9.139  -3.293  15.122
  723   1HB   SER   1          1HB       SER   1   9.650  -1.890  13.259
  724   2HB   SER   1          2HB       SER   1  10.289  -3.475  12.833
  725    HG   SER   1           HG       SER   1   7.938  -2.185  11.942
  726    H    GLU   2           H        GLU   2   7.838  -1.180  14.809
  727    HA   GLU   2           HA       GLU   2   5.106  -1.649  15.404
  728   1HB   GLU   2          1HB       GLU   2   6.472   0.469  15.848
  729   2HB   GLU   2          2HB       GLU   2   6.173   0.899  14.165
  730   1HG   GLU   2          1HG       GLU   2   4.439   1.968  15.397
  731   2HG   GLU   2          2HG       GLU   2   3.687   0.549  14.669
  732    H    LEU   3           H        LEU   3   6.717  -1.011  12.325
  733    HA   LEU   3           HA       LEU   3   4.388  -0.546  10.755
  734   1HB   LEU   3          1HB       LEU   3   6.982  -0.383  10.196
  735   2HB   LEU   3          2HB       LEU   3   6.745  -2.021   9.595
  736    HG   LEU   3           HG       LEU   3   5.172   0.429   8.730
  737   1HD1  LEU   3          1HD1      LEU   3   7.608   0.166   7.964
  738   2HD1  LEU   3          2HD1      LEU   3   7.060  -1.258   7.080
  739   3HD1  LEU   3          3HD1      LEU   3   6.397   0.328   6.692
  740   1HD2  LEU   3          1HD2      LEU   3   4.952  -2.514   8.091
  741   2HD2  LEU   3          2HD2      LEU   3   3.672  -1.364   8.477
  742   3HD2  LEU   3          3HD2      LEU   3   4.457  -1.307   6.903
  743    H    GLU   4           H        GLU   4   6.149  -3.620  11.395
  744    HA   GLU   4           HA       GLU   4   4.581  -5.343   9.847
  745   1HB   GLU   4          1HB       GLU   4   5.582  -5.934  12.649
  746   2HB   GLU   4          2HB       GLU   4   5.226  -7.114  11.387
  747   1HG   GLU   4          1HG       GLU   4   6.982  -5.995   9.960
  748   2HG   GLU   4          2HG       GLU   4   7.418  -5.022  11.366
  749    H    LYS   5           H        LYS   5   3.963  -4.204  13.155
  750    HA   LYS   5           HA       LYS   5   1.605  -5.560  13.783
  751   1HB   LYS   5          1HB       LYS   5   2.041  -2.609  14.280
  752   2HB   LYS   5          2HB       LYS   5   1.077  -3.727  15.242
  753   1HG   LYS   5          1HG       LYS   5   4.089  -3.773  14.894
  754   2HG   LYS   5          2HG       LYS   5   3.203  -3.361  16.361
  755   1HD   LYS   5          1HD       LYS   5   2.159  -5.739  16.133
  756   2HD   LYS   5          2HD       LYS   5   3.507  -6.057  15.040
  757   1HE   LYS   5          1HE       LYS   5   5.046  -5.212  16.881
  758   2HE   LYS   5          2HE       LYS   5   3.646  -5.253  17.953
  759   1HZ   LYS   5          1HZ       LYS   5   4.518  -7.595  16.364
  760   2HZ   LYS   5          2HZ       LYS   5   5.077  -7.298  17.938
  761   3HZ   LYS   5          3HZ       LYS   5   3.422  -7.562  17.662
  762    H    ALA   6           H        ALA   6   2.046  -2.666  11.794
  763    HA   ALA   6           HA       ALA   6  -0.801  -2.357  11.220
  764   1HB   ALA   6          1HB       ALA   6   1.747  -0.983  10.435
  765   2HB   ALA   6          2HB       ALA   6   0.316  -0.711   9.445
  766   3HB   ALA   6          3HB       ALA   6   0.294  -0.299  11.159
  767    H    MET   7           H        MET   7   1.966  -3.850   9.574
  768    HA   MET   7           HA       MET   7   0.708  -4.098   7.018
  769   1HB   MET   7          1HB       MET   7   3.180  -4.719   7.957
  770   2HB   MET   7          2HB       MET   7   2.481  -6.334   7.947
  771   1HG   MET   7          1HG       MET   7   2.891  -4.445   5.627
  772   2HG   MET   7          2HG       MET   7   3.447  -6.108   5.799
  773   1HE   MET   7          1HE       MET   7   2.283  -5.074   3.305
  774   2HE   MET   7          2HE       MET   7   0.595  -5.409   2.929
  775   3HE   MET   7          3HE       MET   7   1.025  -3.993   3.899
  776    H    VAL   8           H        VAL   8   0.772  -6.267   9.836
  777    HA   VAL   8           HA       VAL   8  -0.983  -8.271   8.698
  778    HB   VAL   8           HB       VAL   8  -0.510  -7.650  11.622
  779   1HG1  VAL   8          1HG1      VAL   8  -1.341 -10.135  10.094
  780   2HG1  VAL   8          2HG1      VAL   8  -0.913 -10.125  11.806
  781   3HG1  VAL   8          3HG1      VAL   8  -2.321  -9.223  11.244
  782   1HG2  VAL   8          1HG2      VAL   8   1.634  -7.883  10.387
  783   2HG2  VAL   8          2HG2      VAL   8   1.360  -9.249  11.469
  784   3HG2  VAL   8          3HG2      VAL   8   1.079  -9.425   9.737
  785    H    ALA   9           H        ALA   9  -1.488  -5.369  10.674
  786    HA   ALA   9           HA       ALA   9  -4.218  -5.742  11.353
  787   1HB   ALA   9          1HB       ALA   9  -2.645  -3.905  12.139
  788   2HB   ALA   9          2HB       ALA   9  -2.962  -3.095  10.605
  789   3HB   ALA   9          3HB       ALA   9  -4.282  -3.385  11.739
  790    H    LEU  10           H        LEU  10  -2.760  -4.119   8.537
  791    HA   LEU  10           HA       LEU  10  -5.022  -3.252   7.175
  792   1HB   LEU  10          1HB       LEU  10  -2.371  -4.322   6.265
  793   2HB   LEU  10          2HB       LEU  10  -3.588  -3.895   5.066
  794    HG   LEU  10           HG       LEU  10  -2.875  -1.946   7.263
  795   1HD1  LEU  10          1HD1      LEU  10  -1.342  -2.536   4.729
  796   2HD1  LEU  10          2HD1      LEU  10  -1.298  -0.945   5.481
  797   3HD1  LEU  10          3HD1      LEU  10  -0.721  -2.354   6.369
  798   1HD2  LEU  10          1HD2      LEU  10  -3.954  -1.706   4.430
  799   2HD2  LEU  10          2HD2      LEU  10  -4.813  -1.350   5.926
  800   3HD2  LEU  10          3HD2      LEU  10  -3.479  -0.324   5.412
  801    H    ILE  11           H        ILE  11  -3.361  -6.359   6.719
  802    HA   ILE  11           HA       ILE  11  -5.156  -7.542   4.921
  803    HB   ILE  11           HB       ILE  11  -3.498  -8.856   7.089
  804   1HG1  ILE  11          1HG1      ILE  11  -2.921  -8.547   4.129
  805   2HG1  ILE  11          2HG1      ILE  11  -2.338  -7.406   5.342
  806   1HG2  ILE  11          1HG2      ILE  11  -5.019  -9.956   4.720
  807   2HG2  ILE  11          2HG2      ILE  11  -3.647 -10.817   5.418
  808   3HG2  ILE  11          3HG2      ILE  11  -5.076 -10.491   6.400
  809   1HD1  ILE  11          1HD1      ILE  11  -1.281  -9.360   6.547
  810   2HD1  ILE  11          2HD1      ILE  11  -1.707 -10.363   5.161
  811   3HD1  ILE  11          3HD1      ILE  11  -0.583  -9.019   4.963
  812    H    ASP  12           H        ASP  12  -5.283  -7.567   8.501
  813    HA   ASP  12           HA       ASP  12  -7.537  -9.334   8.517
  814   1HB   ASP  12          1HB       ASP  12  -6.062  -9.073  10.492
  815   2HB   ASP  12          2HB       ASP  12  -6.631  -7.415  10.692
  816    H    VAL  13           H        VAL  13  -7.295  -5.757   8.511
  817    HA   VAL  13           HA       VAL  13 -10.153  -5.455   8.974
  818    HB   VAL  13           HB       VAL  13  -8.168  -3.526   7.705
  819   1HG1  VAL  13          1HG1      VAL  13 -11.037  -3.222   8.610
  820   2HG1  VAL  13          2HG1      VAL  13  -9.958  -1.839   8.443
  821   3HG1  VAL  13          3HG1      VAL  13 -10.346  -2.829   7.036
  822   1HG2  VAL  13          1HG2      VAL  13  -7.752  -4.235  10.108
  823   2HG2  VAL  13          2HG2      VAL  13  -8.015  -2.505   9.882
  824   3HG2  VAL  13          3HG2      VAL  13  -9.313  -3.520  10.512
  825    H    PHE  14           H        PHE  14  -8.168  -5.600   6.022
  826    HA   PHE  14           HA       PHE  14 -10.285  -5.107   4.186
  827   1HB   PHE  14          1HB       PHE  14  -7.920  -5.348   3.477
  828   2HB   PHE  14          2HB       PHE  14  -7.982  -7.064   3.884
  829    HD1  PHE  14           HD1      PHE  14  -9.513  -8.597   2.629
  830    HD2  PHE  14           HD2      PHE  14  -8.909  -4.509   1.455
  831    HE1  PHE  14           HE1      PHE  14 -10.485  -9.093   0.399
  832    HE2  PHE  14           HE2      PHE  14  -9.879  -5.006  -0.774
  833    HZ   PHE  14           HZ       PHE  14 -10.666  -7.298  -1.301
  834    H    HIS  15           H        HIS  15  -9.442  -7.922   6.100
  835    HA   HIS  15           HA       HIS  15 -11.333  -9.695   4.768
  836   1HB   HIS  15          1HB       HIS  15  -9.313 -10.547   5.936
  837   2HB   HIS  15          2HB       HIS  15  -9.977  -9.975   7.467
  838    HD1  HIS  15           HD1      HIS  15 -10.565 -12.149   8.613
  839    HD2  HIS  15           HD2      HIS  15 -12.031 -11.976   4.714
  840    HE1  HIS  15           HE1      HIS  15 -12.051 -14.178   8.316
  841    H    GLN  16           H        GLN  16 -11.364  -7.578   7.579
  842    HA   GLN  16           HA       GLN  16 -13.636  -8.518   8.932
  843   1HB   GLN  16          1HB       GLN  16 -12.156  -6.677   9.732
  844   2HB   GLN  16          2HB       GLN  16 -12.868  -5.611   8.521
  845   1HG   GLN  16          1HG       GLN  16 -14.624  -7.076  10.495
  846   2HG   GLN  16          2HG       GLN  16 -13.837  -5.565  10.945
  847   1HE2  GLN  16          2HE2      GLN  16 -14.346  -3.627   9.550
  848   2HE2  GLN  16          1HE2      GLN  16 -15.839  -3.562   8.745
  849    H    TYR  17           H        TYR  17 -13.524  -6.220   6.189
  850    HA   TYR  17           HA       TYR  17 -16.401  -5.935   6.106
  851   1HB   TYR  17          1HB       TYR  17 -14.206  -5.302   4.119
  852   2HB   TYR  17          2HB       TYR  17 -15.910  -4.983   3.790
  853    HD1  TYR  17           HD1      TYR  17 -13.278  -4.387   6.391
  854    HD2  TYR  17           HD2      TYR  17 -16.865  -2.957   4.507
  855    HE1  TYR  17           HE1      TYR  17 -13.136  -2.293   7.712
  856    HE2  TYR  17           HE2      TYR  17 -16.723  -0.864   5.829
  857    HH   TYR  17           HH       TYR  17 -15.527  -0.302   8.262
  858    H    SER  18           H        SER  18 -14.067  -7.820   4.169
  859    HA   SER  18           HA       SER  18 -16.339  -9.304   2.935
  860   1HB   SER  18          1HB       SER  18 -13.372  -9.370   2.312
  861   2HB   SER  18          2HB       SER  18 -14.637 -10.192   1.401
  862    HG   SER  18           HG       SER  18 -15.129  -8.364   0.482
  863    H    GLY  19           H        GLY  19 -16.377 -10.092   5.461
  864   1HA   GLY  19          1HA       GLY  19 -14.834 -12.668   5.536
  865   2HA   GLY  19          2HA       GLY  19 -15.172 -11.729   6.994
  866    H    ARG  20           H        ARG  20 -17.869 -11.099   5.500
  867    HA   ARG  20           HA       ARG  20 -19.455 -13.117   6.892
  868   1HB   ARG  20          1HB       ARG  20 -20.150 -10.684   6.187
  869   2HB   ARG  20          2HB       ARG  20 -20.471 -11.412   4.613
  870   1HG   ARG  20          1HG       ARG  20 -22.020 -13.010   5.636
  871   2HG   ARG  20          2HG       ARG  20 -21.659 -12.364   7.237
  872   1HD   ARG  20          1HD       ARG  20 -22.429 -10.091   6.313
  873   2HD   ARG  20          2HD       ARG  20 -23.100 -11.000   4.958
  874    HE   ARG  20           HE       ARG  20 -23.945 -12.074   7.523
  875   1HH1  ARG  20          1HH1      ARG  20 -24.481  -8.994   7.208
  876   2HH1  ARG  20          2HH1      ARG  20 -26.133  -9.043   6.689
  877   1HH2  ARG  20          1HH2      ARG  20 -26.082 -12.434   5.961
  878   2HH2  ARG  20          2HH2      ARG  20 -27.040 -10.991   5.990
  879    H    GLU  21           H        GLU  21 -18.072 -12.971   3.670
  880    HA   GLU  21           HA       GLU  21 -18.959 -15.780   3.413
  881   1HB   GLU  21          1HB       GLU  21 -20.645 -14.153   2.246
  882   2HB   GLU  21          2HB       GLU  21 -19.377 -13.954   1.037
  883   1HG   GLU  21          1HG       GLU  21 -19.324 -16.561   0.992
  884   2HG   GLU  21          2HG       GLU  21 -20.896 -16.453   1.782
  885    H    GLY  22           H        GLY  22 -17.170 -13.100   1.865
  886   1HA   GLY  22          1HA       GLY  22 -15.174 -13.162   0.615
  887   2HA   GLY  22          2HA       GLY  22 -14.646 -14.226   1.918
  888    H    ASP  23           H        ASP  23 -17.331 -15.341   0.044
  889    HA   ASP  23           HA       ASP  23 -16.164 -17.775  -0.716
  890   1HB   ASP  23          1HB       ASP  23 -18.545 -17.443  -1.020
  891   2HB   ASP  23          2HB       ASP  23 -18.266 -16.131  -2.164
  892    H    LYS  24           H        LYS  24 -16.430 -14.833  -2.749
  893    HA   LYS  24           HA       LYS  24 -14.323 -15.899  -4.545
  894   1HB   LYS  24          1HB       LYS  24 -16.174 -13.510  -4.631
  895   2HB   LYS  24          2HB       LYS  24 -14.785 -13.614  -5.712
  896   1HG   LYS  24          1HG       LYS  24 -15.644 -15.885  -6.444
  897   2HG   LYS  24          2HG       LYS  24 -17.109 -15.554  -5.523
  898   1HD   LYS  24          1HD       LYS  24 -16.084 -13.641  -7.633
  899   2HD   LYS  24          2HD       LYS  24 -17.155 -14.980  -8.033
  900   1HE   LYS  24          1HE       LYS  24 -18.764 -14.107  -6.290
  901   2HE   LYS  24          2HE       LYS  24 -17.732 -12.685  -6.141
  902   1HZ   LYS  24          1HZ       LYS  24 -18.124 -13.041  -8.840
  903   2HZ   LYS  24          2HZ       LYS  24 -19.649 -13.301  -8.137
  904   3HZ   LYS  24          3HZ       LYS  24 -18.825 -11.846  -7.855
  905    H    HIS  25           H        HIS  25 -12.470 -14.418  -5.046
  906    HA   HIS  25           HA       HIS  25 -11.587 -12.882  -2.616
  907   1HB   HIS  25          1HB       HIS  25  -9.282 -13.333  -3.431
  908   2HB   HIS  25          2HB       HIS  25 -10.159 -14.831  -3.119
  909    HD1  HIS  25           HD1      HIS  25 -11.373 -15.882  -5.354
  910    HD2  HIS  25           HD2      HIS  25  -8.260 -13.187  -5.999
  911    HE1  HIS  25           HE1      HIS  25 -10.619 -16.220  -7.747
  912    H    LYS  26           H        LYS  26 -13.297 -11.685  -4.445
  913    HA   LYS  26           HA       LYS  26 -11.493  -9.701  -5.758
  914   1HB   LYS  26          1HB       LYS  26 -14.020 -10.907  -6.915
  915   2HB   LYS  26          2HB       LYS  26 -13.130  -9.559  -7.623
  916   1HG   LYS  26          1HG       LYS  26 -11.132 -10.969  -7.851
  917   2HG   LYS  26          2HG       LYS  26 -11.985 -12.318  -7.102
  918   1HD   LYS  26          1HD       LYS  26 -13.573 -12.408  -8.932
  919   2HD   LYS  26          2HD       LYS  26 -12.891 -10.946  -9.648
  920   1HE   LYS  26          1HE       LYS  26 -10.690 -12.168  -9.839
  921   2HE   LYS  26          2HE       LYS  26 -11.530 -13.635  -9.339
  922   1HZ   LYS  26          1HZ       LYS  26 -12.921 -12.281 -11.424
  923   2HZ   LYS  26          2HZ       LYS  26 -11.334 -12.658 -11.890
  924   3HZ   LYS  26          3HZ       LYS  26 -12.377 -13.889 -11.357
  925    H    LEU  27           H        LEU  27 -12.385  -7.538  -5.819
  926    HA   LEU  27           HA       LEU  27 -14.807  -7.125  -4.083
  927   1HB   LEU  27          1HB       LEU  27 -12.659  -6.473  -2.962
  928   2HB   LEU  27          2HB       LEU  27 -12.357  -5.341  -4.278
  929    HG   LEU  27           HG       LEU  27 -14.505  -4.190  -3.738
  930   1HD1  LEU  27          1HD1      LEU  27 -14.611  -6.369  -1.664
  931   2HD1  LEU  27          2HD1      LEU  27 -15.291  -4.791  -1.268
  932   3HD1  LEU  27          3HD1      LEU  27 -15.911  -5.696  -2.646
  933   1HD2  LEU  27          1HD2      LEU  27 -12.326  -3.434  -2.803
  934   2HD2  LEU  27          2HD2      LEU  27 -13.666  -3.092  -1.709
  935   3HD2  LEU  27          3HD2      LEU  27 -12.596  -4.457  -1.391
  936    H    LYS  28           H        LYS  28 -16.310  -5.632  -4.890
  937    HA   LYS  28           HA       LYS  28 -15.902  -4.878  -7.705
  938   1HB   LYS  28          1HB       LYS  28 -18.063  -5.875  -6.798
  939   2HB   LYS  28          2HB       LYS  28 -18.339  -4.335  -5.985
  940   1HG   LYS  28          1HG       LYS  28 -18.366  -3.153  -8.089
  941   2HG   LYS  28          2HG       LYS  28 -17.872  -4.601  -8.966
  942   1HD   LYS  28          1HD       LYS  28 -19.957  -5.702  -8.478
  943   2HD   LYS  28          2HD       LYS  28 -20.427  -4.431  -7.348
  944   1HE   LYS  28          1HE       LYS  28 -21.614  -4.031  -9.407
  945   2HE   LYS  28          2HE       LYS  28 -20.351  -2.806  -9.284
  946   1HZ   LYS  28          1HZ       LYS  28 -19.340  -5.123 -10.543
  947   2HZ   LYS  28          2HZ       LYS  28 -20.749  -4.612 -11.342
  948   3HZ   LYS  28          3HZ       LYS  28 -19.449  -3.540 -11.151
  949    H    LYS  29           H        LYS  29 -16.138  -2.628  -8.434
  950    HA   LYS  29           HA       LYS  29 -14.795  -0.692  -6.824
  951   1HB   LYS  29          1HB       LYS  29 -15.528   0.921  -8.553
  952   2HB   LYS  29          2HB       LYS  29 -14.853  -0.545  -9.255
  953   1HG   LYS  29          1HG       LYS  29 -16.766  -0.603 -10.518
  954   2HG   LYS  29          2HG       LYS  29 -17.539  -1.215  -9.068
  955   1HD   LYS  29          1HD       LYS  29 -18.160   1.091  -8.424
  956   2HD   LYS  29          2HD       LYS  29 -17.365   1.704  -9.873
  957   1HE   LYS  29          1HE       LYS  29 -18.901   0.419 -11.289
  958   2HE   LYS  29          2HE       LYS  29 -19.679  -0.255  -9.857
  959   1HZ   LYS  29          1HZ       LYS  29 -19.493   2.662 -10.307
  960   2HZ   LYS  29          2HZ       LYS  29 -20.774   1.744 -10.934
  961   3HZ   LYS  29          3HZ       LYS  29 -20.528   1.820  -9.254
  962    H    SER  30           H        SER  30 -18.241  -1.254  -7.435
  963    HA   SER  30           HA       SER  30 -19.292   1.051  -6.184
  964   1HB   SER  30          1HB       SER  30 -21.361  -0.287  -5.910
  965   2HB   SER  30          2HB       SER  30 -20.667  -0.452  -7.521
  966    HG   SER  30           HG       SER  30 -20.682  -2.507  -7.095
  967    H    GLU  31           H        GLU  31 -18.424  -2.093  -4.750
  968    HA   GLU  31           HA       GLU  31 -19.362  -1.219  -2.128
  969   1HB   GLU  31          1HB       GLU  31 -17.731  -3.661  -2.919
  970   2HB   GLU  31          2HB       GLU  31 -18.379  -3.375  -1.303
  971   1HG   GLU  31          1HG       GLU  31 -20.640  -3.471  -2.097
  972   2HG   GLU  31          2HG       GLU  31 -20.116  -3.434  -3.781
  973    H    LEU  32           H        LEU  32 -16.295  -1.462  -3.833
  974    HA   LEU  32           HA       LEU  32 -14.569  -0.939  -1.611
  975   1HB   LEU  32          1HB       LEU  32 -13.624  -1.708  -3.718
  976   2HB   LEU  32          2HB       LEU  32 -14.286  -0.317  -4.571
  977    HG   LEU  32           HG       LEU  32 -12.811   1.196  -3.377
  978   1HD1  LEU  32          1HD1      LEU  32 -12.171  -1.279  -1.765
  979   2HD1  LEU  32          2HD1      LEU  32 -11.048   0.077  -1.837
  980   3HD1  LEU  32          3HD1      LEU  32 -12.663   0.311  -1.190
  981   1HD2  LEU  32          1HD2      LEU  32 -11.927  -0.074  -5.360
  982   2HD2  LEU  32          2HD2      LEU  32 -10.670   0.434  -4.232
  983   3HD2  LEU  32          3HD2      LEU  32 -11.222  -1.240  -4.239
  984    H    LYS  33           H        LYS  33 -16.227   1.272  -3.889
  985    HA   LYS  33           HA       LYS  33 -15.124   3.663  -2.949
  986   1HB   LYS  33          1HB       LYS  33 -17.877   2.995  -4.005
  987   2HB   LYS  33          2HB       LYS  33 -17.442   4.644  -3.557
  988   1HG   LYS  33          1HG       LYS  33 -15.691   4.728  -5.182
  989   2HG   LYS  33          2HG       LYS  33 -15.770   2.988  -5.458
  990   1HD   LYS  33          1HD       LYS  33 -16.875   4.335  -7.264
  991   2HD   LYS  33          2HD       LYS  33 -17.962   3.191  -6.477
  992   1HE   LYS  33          1HE       LYS  33 -19.051   4.890  -5.247
  993   2HE   LYS  33          2HE       LYS  33 -17.744   6.045  -5.516
  994   1HZ   LYS  33          1HZ       LYS  33 -19.318   4.939  -7.759
  995   2HZ   LYS  33          2HZ       LYS  33 -19.842   6.304  -6.900
  996   3HZ   LYS  33          3HZ       LYS  33 -18.359   6.341  -7.727
  997    H    GLU  34           H        GLU  34 -18.147   2.119  -1.805
  998    HA   GLU  34           HA       GLU  34 -18.758   3.847   0.289
  999   1HB   GLU  34          1HB       GLU  34 -18.931   0.818   0.418
 1000   2HB   GLU  34          2HB       GLU  34 -19.838   1.947   1.426
 1001   1HG   GLU  34          1HG       GLU  34 -19.991   1.880  -1.601
 1002   2HG   GLU  34          2HG       GLU  34 -21.151   1.086  -0.535
 1003    H    LEU  35           H        LEU  35 -16.201   1.388   0.252
 1004    HA   LEU  35           HA       LEU  35 -15.561   1.627   3.075
 1005   1HB   LEU  35          1HB       LEU  35 -14.828  -0.306   1.684
 1006   2HB   LEU  35          2HB       LEU  35 -13.782   0.775   0.773
 1007    HG   LEU  35           HG       LEU  35 -12.551   1.327   2.861
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.624  -0.521   4.025
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.023  -0.453   4.762
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.008   1.003   4.664
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.801  -1.604   2.128
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.660  -0.435   1.465
 1013   3HD2  LEU  35          3HD2      LEU  35 -11.512  -0.957   3.143
 1014    H    ILE  36           H        ILE  36 -14.251   3.248   0.149
 1015    HA   ILE  36           HA       ILE  36 -12.216   4.773   1.404
 1016    HB   ILE  36           HB       ILE  36 -14.058   5.761  -0.779
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.701   3.854  -0.891
 1018   2HG1  ILE  36          2HG1      ILE  36 -13.356   3.526  -1.402
 1019   1HG2  ILE  36          1HG2      ILE  36 -12.307   7.284   0.315
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.089   6.211  -0.374
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.183   7.098  -1.435
 1022   1HD1  ILE  36          1HD1      ILE  36 -13.075   5.453  -3.062
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.352   5.393  -2.686
 1024   3HD1  ILE  36          3HD1      ILE  36 -12.147   3.993  -3.406
 1025    H    ASN  37           H        ASN  37 -15.712   5.326   1.176
 1026    HA   ASN  37           HA       ASN  37 -15.724   7.968   2.242
 1027   1HB   ASN  37          1HB       ASN  37 -17.644   7.070   1.060
 1028   2HB   ASN  37          2HB       ASN  37 -17.858   5.822   2.287
 1029   1HD2  ASN  37          2HD2      ASN  37 -17.392   9.413   2.366
 1030   2HD2  ASN  37          1HD2      ASN  37 -18.675   9.694   3.441
 1031    H    ASN  38           H        ASN  38 -15.548   4.833   3.824
 1032    HA   ASN  38           HA       ASN  38 -15.818   6.176   6.504
 1033   1HB   ASN  38          1HB       ASN  38 -16.226   3.254   5.824
 1034   2HB   ASN  38          2HB       ASN  38 -16.547   4.037   7.372
 1035   1HD2  ASN  38          2HD2      ASN  38 -18.734   2.797   6.325
 1036   2HD2  ASN  38          1HD2      ASN  38 -19.812   3.911   5.634
 1037    H    GLU  39           H        GLU  39 -13.429   5.154   4.482
 1038    HA   GLU  39           HA       GLU  39 -11.736   4.147   6.763
 1039   1HB   GLU  39          1HB       GLU  39 -12.241   2.532   4.842
 1040   2HB   GLU  39          2HB       GLU  39 -11.244   3.582   3.836
 1041   1HG   GLU  39          1HG       GLU  39  -9.786   1.874   4.671
 1042   2HG   GLU  39          2HG       GLU  39  -9.420   3.331   5.595
 1043    H    LEU  40           H        LEU  40 -11.957   6.361   4.035
 1044    HA   LEU  40           HA       LEU  40  -9.320   7.554   4.862
 1045   1HB   LEU  40          1HB       LEU  40 -10.531   6.998   2.188
 1046   2HB   LEU  40          2HB       LEU  40  -9.702   8.545   2.343
 1047    HG   LEU  40           HG       LEU  40  -7.666   7.412   3.104
 1048   1HD1  LEU  40          1HD1      LEU  40  -9.458   4.989   3.016
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.716   4.809   2.795
 1050   3HD1  LEU  40          3HD1      LEU  40  -8.346   5.505   4.284
 1051   1HD2  LEU  40          1HD2      LEU  40  -8.052   7.712   0.672
 1052   2HD2  LEU  40          2HD2      LEU  40  -7.104   6.263   1.004
 1053   3HD2  LEU  40          3HD2      LEU  40  -8.817   6.124   0.607
 1054    H    SER  41           H        SER  41 -12.174   8.012   5.787
 1055    HA   SER  41           HA       SER  41 -12.991  10.605   4.804
 1056   1HB   SER  41          1HB       SER  41 -14.586   9.105   5.909
 1057   2HB   SER  41          2HB       SER  41 -13.643   9.169   7.396
 1058    HG   SER  41           HG       SER  41 -13.986  11.547   7.182
 1059    H    HIS  42           H        HIS  42 -10.714   9.518   7.225
 1060    HA   HIS  42           HA       HIS  42 -10.568  12.046   8.645
 1061   1HB   HIS  42          1HB       HIS  42  -9.851   9.858   9.624
 1062   2HB   HIS  42          2HB       HIS  42  -8.508   9.825   8.482
 1063    HD1  HIS  42           HD1      HIS  42  -9.916  12.299  11.038
 1064    HD2  HIS  42           HD2      HIS  42  -6.250  10.981   9.554
 1065    HE1  HIS  42           HE1      HIS  42  -8.131  13.532  12.343
 1066    H    PHE  43           H        PHE  43  -8.669  10.508   6.054
 1067    HA   PHE  43           HA       PHE  43  -6.766  12.669   5.842
 1068   1HB   PHE  43          1HB       PHE  43  -7.575  10.447   3.950
 1069   2HB   PHE  43          2HB       PHE  43  -6.307  11.612   3.569
 1070    HD1  PHE  43           HD1      PHE  43  -4.373  11.879   5.253
 1071    HD2  PHE  43           HD2      PHE  43  -7.100   8.559   5.294
 1072    HE1  PHE  43           HE1      PHE  43  -2.751  10.563   6.589
 1073    HE2  PHE  43           HE2      PHE  43  -5.478   7.245   6.632
 1074    HZ   PHE  43           HZ       PHE  43  -3.304   8.246   7.279
 1075    H    LEU  44           H        LEU  44  -9.984  12.156   4.648
 1076    HA   LEU  44           HA       LEU  44 -10.101  13.707   2.347
 1077   1HB   LEU  44          1HB       LEU  44 -11.966  12.497   3.880
 1078   2HB   LEU  44          2HB       LEU  44 -12.272  14.157   4.367
 1079    HG   LEU  44           HG       LEU  44 -13.721  13.630   2.502
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.466  15.878   2.625
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.496  15.261   1.285
 1082   3HD1  LEU  44          3HD1      LEU  44 -13.237  15.460   1.096
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.886  11.843   1.652
 1084   2HD2  LEU  44          2HD2      LEU  44 -13.100  12.525   0.575
 1085   3HD2  LEU  44          3HD2      LEU  44 -11.466  13.178   0.577
 1086    H    GLU  45           H        GLU  45  -9.663  14.811   5.654
 1087    HA   GLU  45           HA       GLU  45 -10.226  17.593   5.086
 1088   1HB   GLU  45          1HB       GLU  45 -10.221  16.446   7.380
 1089   2HB   GLU  45          2HB       GLU  45  -8.462  16.565   7.312
 1090   1HG   GLU  45          1HG       GLU  45  -8.698  19.032   6.932
 1091   2HG   GLU  45          2HG       GLU  45 -10.436  18.861   7.184
 1092    H    GLU  46           H        GLU  46  -7.260  15.647   5.234
 1093    HA   GLU  46           HA       GLU  46  -5.603  17.980   4.518
 1094   1HB   GLU  46          1HB       GLU  46  -4.807  15.063   4.740
 1095   2HB   GLU  46          2HB       GLU  46  -3.726  16.457   4.721
 1096   1HG   GLU  46          1HG       GLU  46  -4.985  17.278   6.794
 1097   2HG   GLU  46          2HG       GLU  46  -5.697  15.666   6.872
 1098    H    ILE  47           H        ILE  47  -7.254  17.901   2.484
 1099    HA   ILE  47           HA       ILE  47  -5.825  16.443   0.273
 1100    HB   ILE  47           HB       ILE  47  -8.756  17.212   0.455
 1101   1HG1  ILE  47          1HG1      ILE  47  -8.275  15.306   1.895
 1102   2HG1  ILE  47          2HG1      ILE  47  -9.131  14.744   0.465
 1103   1HG2  ILE  47          1HG2      ILE  47  -7.119  15.865  -1.701
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.880  15.793  -1.647
 1105   3HG2  ILE  47          3HG2      ILE  47  -8.067  17.347  -1.829
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.685  14.360  -0.477
 1107   2HD1  ILE  47          2HD1      ILE  47  -6.257  14.351   1.233
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.413  13.179   0.607
 1109    H    LYS  48           H        LYS  48  -4.513  18.084  -0.492
 1110    HA   LYS  48           HA       LYS  48  -5.596  20.811  -0.786
 1111   1HB   LYS  48          1HB       LYS  48  -2.918  19.841  -1.802
 1112   2HB   LYS  48          2HB       LYS  48  -3.377  21.471  -1.307
 1113   1HG   LYS  48          1HG       LYS  48  -3.063  19.051   0.493
 1114   2HG   LYS  48          2HG       LYS  48  -2.033  20.483   0.458
 1115   1HD   LYS  48          1HD       LYS  48  -4.156  21.826   1.000
 1116   2HD   LYS  48          2HD       LYS  48  -4.902  20.274   1.384
 1117   1HE   LYS  48          1HE       LYS  48  -2.522  21.574   2.719
 1118   2HE   LYS  48          2HE       LYS  48  -4.049  21.085   3.454
 1119   1HZ   LYS  48          1HZ       LYS  48  -2.298  19.103   2.148
 1120   2HZ   LYS  48          2HZ       LYS  48  -2.016  19.581   3.750
 1121   3HZ   LYS  48          3HZ       LYS  48  -3.494  18.856   3.329
 1122    H    GLU  49           H        GLU  49  -4.546  18.119  -2.865
 1123    HA   GLU  49           HA       GLU  49  -5.267  19.606  -5.304
 1124   1HB   GLU  49          1HB       GLU  49  -4.238  16.810  -4.773
 1125   2HB   GLU  49          2HB       GLU  49  -4.731  17.340  -6.382
 1126   1HG   GLU  49          1HG       GLU  49  -2.290  17.631  -6.015
 1127   2HG   GLU  49          2HG       GLU  49  -3.103  19.169  -6.308
 1128    H    GLN  50           H        GLN  50  -7.476  19.856  -5.548
 1129    HA   GLN  50           HA       GLN  50  -9.326  17.741  -4.693
 1130   1HB   GLN  50          1HB       GLN  50  -9.730  20.403  -6.085
 1131   2HB   GLN  50          2HB       GLN  50 -11.051  19.310  -5.671
 1132   1HG   GLN  50          1HG       GLN  50 -10.838  20.932  -3.886
 1133   2HG   GLN  50          2HG       GLN  50 -10.266  19.377  -3.282
 1134   1HE2  GLN  50          2HE2      GLN  50  -8.853  20.465  -1.704
 1135   2HE2  GLN  50          1HE2      GLN  50  -7.423  21.232  -2.203
 1136    H    GLU  51           H        GLU  51  -7.826  18.868  -7.654
 1137    HA   GLU  51           HA       GLU  51  -9.639  17.434  -9.416
 1138   1HB   GLU  51          1HB       GLU  51  -6.832  18.443  -9.987
 1139   2HB   GLU  51          2HB       GLU  51  -8.036  17.978 -11.189
 1140   1HG   GLU  51          1HG       GLU  51  -8.447  20.192  -9.162
 1141   2HG   GLU  51          2HG       GLU  51  -7.885  20.463 -10.812
 1142    H    VAL  52           H        VAL  52  -6.877  16.470  -7.539
 1143    HA   VAL  52           HA       VAL  52  -6.296  14.107  -9.179
 1144    HB   VAL  52           HB       VAL  52  -5.559  14.883  -6.336
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.877  12.428  -7.972
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.902  12.952  -6.599
 1147   3HG1  VAL  52          3HG1      VAL  52  -5.587  12.489  -6.358
 1148   1HG2  VAL  52          1HG2      VAL  52  -4.549  16.099  -8.358
 1149   2HG2  VAL  52          2HG2      VAL  52  -3.407  15.372  -7.228
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.772  14.567  -8.754
 1151    H    VAL  53           H        VAL  53  -7.971  14.683  -6.041
 1152    HA   VAL  53           HA       VAL  53  -8.853  11.978  -5.777
 1153    HB   VAL  53           HB       VAL  53 -10.020  14.567  -4.713
 1154   1HG1  VAL  53          1HG1      VAL  53 -10.730  11.674  -4.187
 1155   2HG1  VAL  53          2HG1      VAL  53 -11.107  12.959  -3.038
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.808  12.989  -4.656
 1157   1HG2  VAL  53          1HG2      VAL  53  -8.170  12.448  -3.588
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.829  14.163  -3.814
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.977  13.647  -2.579
 1160    H    ASP  54           H        ASP  54 -10.173  14.767  -7.488
 1161    HA   ASP  54           HA       ASP  54 -12.766  13.746  -8.026
 1162   1HB   ASP  54          1HB       ASP  54 -10.989  15.545  -9.697
 1163   2HB   ASP  54          2HB       ASP  54 -12.694  15.249 -10.037
 1164    H    LYS  55           H        LYS  55  -9.692  13.316  -9.795
 1165    HA   LYS  55           HA       LYS  55 -10.904  11.740 -11.888
 1166   1HB   LYS  55          1HB       LYS  55  -8.024  11.985 -10.961
 1167   2HB   LYS  55          2HB       LYS  55  -8.510  11.074 -12.386
 1168   1HG   LYS  55          1HG       LYS  55  -9.399  13.940 -12.111
 1169   2HG   LYS  55          2HG       LYS  55  -7.746  13.606 -12.616
 1170   1HD   LYS  55          1HD       LYS  55 -10.020  12.187 -13.998
 1171   2HD   LYS  55          2HD       LYS  55  -9.647  13.852 -14.433
 1172   1HE   LYS  55          1HE       LYS  55  -7.292  13.187 -14.879
 1173   2HE   LYS  55          2HE       LYS  55  -7.713  11.515 -14.516
 1174   1HZ   LYS  55          1HZ       LYS  55  -9.409  11.664 -16.293
 1175   2HZ   LYS  55          2HZ       LYS  55  -8.805  13.196 -16.701
 1176   3HZ   LYS  55          3HZ       LYS  55  -7.815  11.824 -16.859
 1177    H    VAL  56           H        VAL  56  -9.720  10.952  -8.683
 1178    HA   VAL  56           HA       VAL  56  -9.398   8.112  -9.053
 1179    HB   VAL  56           HB       VAL  56 -10.267   9.716  -6.632
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.421   6.830  -6.981
 1181   2HG1  VAL  56          2HG1      VAL  56  -9.420   7.650  -5.419
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.932   7.433  -6.300
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.963  10.138  -7.719
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.971   9.723  -6.006
 1185   3HG2  VAL  56          3HG2      VAL  56  -7.557   8.500  -7.207
 1186    H    MET  57           H        MET  57 -12.170   9.992  -7.779
 1187    HA   MET  57           HA       MET  57 -14.010   7.875  -7.639
 1188   1HB   MET  57          1HB       MET  57 -14.388  10.815  -8.238
 1189   2HB   MET  57          2HB       MET  57 -15.750   9.710  -8.045
 1190   1HG   MET  57          1HG       MET  57 -13.572   9.934  -5.962
 1191   2HG   MET  57          2HG       MET  57 -14.994  10.977  -5.942
 1192   1HE   MET  57          1HE       MET  57 -14.249   9.621  -3.697
 1193   2HE   MET  57          2HE       MET  57 -15.300   8.330  -3.120
 1194   3HE   MET  57          3HE       MET  57 -13.832   7.930  -4.008
 1195    H    GLU  58           H        GLU  58 -12.798   9.510 -10.481
 1196    HA   GLU  58           HA       GLU  58 -14.929   8.352 -12.181
 1197   1HB   GLU  58          1HB       GLU  58 -13.759  10.664 -12.567
 1198   2HB   GLU  58          2HB       GLU  58 -12.426   9.704 -13.209
 1199   1HG   GLU  58          1HG       GLU  58 -14.164   8.557 -14.701
 1200   2HG   GLU  58          2HG       GLU  58 -15.269   9.847 -14.225
 1201    H    THR  59           H        THR  59 -11.541   7.721 -11.380
 1202    HA   THR  59           HA       THR  59 -11.229   5.681 -13.417
 1203    HB   THR  59           HB       THR  59  -9.352   4.910 -11.912
 1204    HG1  THR  59           HG1      THR  59 -10.728   6.342 -10.176
 1205   1HG2  THR  59          1HG2      THR  59  -9.514   7.829 -12.673
 1206   2HG2  THR  59          2HG2      THR  59  -8.023   7.032 -12.173
 1207   3HG2  THR  59          3HG2      THR  59  -8.852   6.512 -13.640
 1208    H    LEU  60           H        LEU  60 -12.104   5.503  -9.914
 1209    HA   LEU  60           HA       LEU  60 -12.546   2.677  -9.920
 1210   1HB   LEU  60          1HB       LEU  60 -14.103   4.776  -8.381
 1211   2HB   LEU  60          2HB       LEU  60 -13.911   3.078  -7.954
 1212    HG   LEU  60           HG       LEU  60 -11.606   5.035  -8.179
 1213   1HD1  LEU  60          1HD1      LEU  60 -13.256   4.137  -5.808
 1214   2HD1  LEU  60          2HD1      LEU  60 -11.638   4.815  -5.631
 1215   3HD1  LEU  60          3HD1      LEU  60 -12.929   5.787  -6.338
 1216   1HD2  LEU  60          1HD2      LEU  60 -11.892   2.166  -7.258
 1217   2HD2  LEU  60          2HD2      LEU  60 -10.760   2.831  -8.435
 1218   3HD2  LEU  60          3HD2      LEU  60 -10.546   3.171  -6.720
 1219    H    ASP  61           H        ASP  61 -14.927   5.332 -10.324
 1220    HA   ASP  61           HA       ASP  61 -17.135   3.740 -11.003
 1221   1HB   ASP  61          1HB       ASP  61 -16.357   6.450 -12.126
 1222   2HB   ASP  61          2HB       ASP  61 -17.959   5.723 -12.264
 1223    H    GLU  62           H        GLU  62 -14.270   4.458 -12.854
 1224    HA   GLU  62           HA       GLU  62 -15.477   3.284 -15.323
 1225   1HB   GLU  62          1HB       GLU  62 -12.943   4.771 -14.759
 1226   2HB   GLU  62          2HB       GLU  62 -13.250   3.984 -16.300
 1227   1HG   GLU  62          1HG       GLU  62 -15.246   5.341 -16.654
 1228   2HG   GLU  62          2HG       GLU  62 -15.064   6.075 -15.061
 1229    H    ASP  63           H        ASP  63 -15.002   1.665 -13.156
 1230    HA   ASP  63           HA       ASP  63 -12.678   0.173 -12.874
 1231   1HB   ASP  63          1HB       ASP  63 -14.782  -0.286 -11.668
 1232   2HB   ASP  63          2HB       ASP  63 -15.489  -0.928 -13.150
 1233    H    GLY  64           H        GLY  64 -15.006   0.113 -15.506
 1234   1HA   GLY  64          1HA       GLY  64 -15.006  -0.921 -17.593
 1235   2HA   GLY  64          2HA       GLY  64 -13.281  -0.575 -17.553
 1236    H    ASP  65           H        ASP  65 -13.498  -2.630 -15.024
 1237    HA   ASP  65           HA       ASP  65 -13.019  -5.014 -16.778
 1238   1HB   ASP  65          1HB       ASP  65 -11.821  -5.927 -14.794
 1239   2HB   ASP  65          2HB       ASP  65 -11.130  -4.420 -15.393
 1240    H    GLY  66           H        GLY  66 -15.056  -4.033 -13.927
 1241   1HA   GLY  66          1HA       GLY  66 -17.208  -5.100 -13.642
 1242   2HA   GLY  66          2HA       GLY  66 -16.537  -6.584 -14.316
 1243    H    GLU  67           H        GLU  67 -14.016  -6.187 -12.689
 1244    HA   GLU  67           HA       GLU  67 -15.022  -6.459  -9.917
 1245   1HB   GLU  67          1HB       GLU  67 -13.682  -8.685 -11.467
 1246   2HB   GLU  67          2HB       GLU  67 -13.660  -8.641  -9.705
 1247   1HG   GLU  67          1HG       GLU  67 -16.161  -8.494  -9.727
 1248   2HG   GLU  67          2HG       GLU  67 -16.118  -8.701 -11.478
 1249    H    CYS  68           H        CYS  68 -13.552  -5.562  -8.498
 1250    HA   CYS  68           HA       CYS  68 -10.844  -4.874  -9.571
 1251   1HB   CYS  68          1HB       CYS  68 -12.019  -2.932  -8.794
 1252   2HB   CYS  68          2HB       CYS  68 -12.508  -3.742  -7.307
 1253    HG   CYS  68           HG       CYS  68  -9.791  -2.432  -7.807
 1254    H    ASP  69           H        ASP  69  -9.125  -6.000  -8.808
 1255    HA   ASP  69           HA       ASP  69  -9.511  -7.950  -6.645
 1256   1HB   ASP  69          1HB       ASP  69  -8.156  -8.373  -8.758
 1257   2HB   ASP  69          2HB       ASP  69  -6.938  -7.283  -8.094
 1258    H    PHE  70           H        PHE  70  -7.253  -8.028  -5.220
 1259    HA   PHE  70           HA       PHE  70  -7.437  -5.643  -3.549
 1260   1HB   PHE  70          1HB       PHE  70  -7.095  -7.951  -2.615
 1261   2HB   PHE  70          2HB       PHE  70  -5.503  -7.980  -3.368
 1262    HD1  PHE  70           HD1      PHE  70  -3.804  -6.196  -2.713
 1263    HD2  PHE  70           HD2      PHE  70  -7.436  -6.883  -0.523
 1264    HE1  PHE  70           HE1      PHE  70  -2.850  -5.010  -0.757
 1265    HE2  PHE  70           HE2      PHE  70  -6.480  -5.698   1.433
 1266    HZ   PHE  70           HZ       PHE  70  -4.187  -4.759   1.316
 1267    H    GLN  71           H        GLN  71  -5.142  -6.915  -5.918
 1268    HA   GLN  71           HA       GLN  71  -2.970  -5.155  -5.350
 1269   1HB   GLN  71          1HB       GLN  71  -3.013  -7.118  -7.000
 1270   2HB   GLN  71          2HB       GLN  71  -3.792  -6.012  -8.132
 1271   1HG   GLN  71          1HG       GLN  71  -1.897  -4.476  -7.992
 1272   2HG   GLN  71          2HG       GLN  71  -1.127  -5.501  -6.780
 1273   1HE2  GLN  71          2HE2      GLN  71   0.719  -6.073  -8.081
 1274   2HE2  GLN  71          1HE2      GLN  71   0.585  -7.022  -9.482
 1275    H    GLU  72           H        GLU  72  -5.903  -4.700  -7.305
 1276    HA   GLU  72           HA       GLU  72  -5.132  -2.060  -8.229
 1277   1HB   GLU  72          1HB       GLU  72  -7.736  -3.592  -8.162
 1278   2HB   GLU  72          2HB       GLU  72  -7.685  -1.909  -8.686
 1279   1HG   GLU  72          1HG       GLU  72  -6.192  -2.423 -10.490
 1280   2HG   GLU  72          2HG       GLU  72  -5.902  -4.049  -9.869
 1281    H    PHE  73           H        PHE  73  -6.513  -3.298  -5.318
 1282    HA   PHE  73           HA       PHE  73  -7.574  -0.693  -4.398
 1283   1HB   PHE  73          1HB       PHE  73  -8.685  -2.690  -3.551
 1284   2HB   PHE  73          2HB       PHE  73  -7.147  -3.374  -3.034
 1285    HD1  PHE  73           HD1      PHE  73  -8.877  -0.052  -2.615
 1286    HD2  PHE  73           HD2      PHE  73  -6.875  -3.346  -0.713
 1287    HE1  PHE  73           HE1      PHE  73  -9.142   1.055  -0.416
 1288    HE2  PHE  73           HE2      PHE  73  -7.141  -2.234   1.486
 1289    HZ   PHE  73           HZ       PHE  73  -8.274  -0.034   1.635
 1290    H    MET  74           H        MET  74  -4.600  -2.572  -3.791
 1291    HA   MET  74           HA       MET  74  -3.669  -0.614  -1.866
 1292   1HB   MET  74          1HB       MET  74  -2.730  -2.989  -2.232
 1293   2HB   MET  74          2HB       MET  74  -1.874  -2.307  -3.616
 1294   1HG   MET  74          1HG       MET  74  -0.357  -2.175  -1.768
 1295   2HG   MET  74          2HG       MET  74  -0.959  -0.540  -2.031
 1296   1HE   MET  74          1HE       MET  74  -0.822   0.665  -0.029
 1297   2HE   MET  74          2HE       MET  74  -2.560   0.768  -0.336
 1298   3HE   MET  74          3HE       MET  74  -1.966   0.502   1.299
 1299    H    ALA  75           H        ALA  75  -3.676  -0.695  -5.414
 1300    HA   ALA  75           HA       ALA  75  -1.743   1.500  -5.644
 1301   1HB   ALA  75          1HB       ALA  75  -3.693   0.178  -7.543
 1302   2HB   ALA  75          2HB       ALA  75  -2.676   1.544  -8.003
 1303   3HB   ALA  75          3HB       ALA  75  -1.937   0.017  -7.520
 1304    H    PHE  76           H        PHE  76  -5.317   1.295  -6.068
 1305    HA   PHE  76           HA       PHE  76  -5.625   4.096  -6.472
 1306   1HB   PHE  76          1HB       PHE  76  -7.471   1.910  -5.529
 1307   2HB   PHE  76          2HB       PHE  76  -8.013   3.584  -5.435
 1308    HD1  PHE  76           HD1      PHE  76  -7.356   4.997  -7.688
 1309    HD2  PHE  76           HD2      PHE  76  -8.084   0.766  -7.480
 1310    HE1  PHE  76           HE1      PHE  76  -7.885   4.967 -10.102
 1311    HE2  PHE  76           HE2      PHE  76  -8.618   0.741  -9.899
 1312    HZ   PHE  76           HZ       PHE  76  -8.519   2.840 -11.211
 1313    H    VAL  77           H        VAL  77  -5.358   2.218  -3.504
 1314    HA   VAL  77           HA       VAL  77  -6.158   4.307  -1.702
 1315    HB   VAL  77           HB       VAL  77  -4.321   1.920  -1.367
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.188   4.012   0.641
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.672   2.397   1.128
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.550   3.464   0.283
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.873   1.708  -1.720
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.181   0.891  -0.319
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.027   2.425  -0.116
 1322    H    SER  78           H        SER  78  -3.107   3.561  -3.313
 1323    HA   SER  78           HA       SER  78  -1.502   5.406  -1.780
 1324   1HB   SER  78          1HB       SER  78   0.207   4.985  -3.387
 1325   2HB   SER  78          2HB       SER  78  -0.685   3.473  -3.245
 1326    HG   SER  78           HG       SER  78  -1.988   4.603  -5.058
 1327    H    MET  79           H        MET  79  -2.907   5.661  -5.077
 1328    HA   MET  79           HA       MET  79  -2.086   8.244  -5.696
 1329   1HB   MET  79          1HB       MET  79  -4.700   6.855  -6.324
 1330   2HB   MET  79          2HB       MET  79  -4.218   8.389  -7.051
 1331   1HG   MET  79          1HG       MET  79  -2.176   7.337  -7.940
 1332   2HG   MET  79          2HG       MET  79  -2.639   5.804  -7.203
 1333   1HE   MET  79          1HE       MET  79  -2.744   8.098 -10.085
 1334   2HE   MET  79          2HE       MET  79  -4.272   7.848 -10.927
 1335   3HE   MET  79          3HE       MET  79  -4.241   8.697  -9.375
 1336    H    VAL  80           H        VAL  80  -4.846   7.327  -3.649
 1337    HA   VAL  80           HA       VAL  80  -5.773  10.072  -3.387
 1338    HB   VAL  80           HB       VAL  80  -6.311   7.711  -1.552
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.619  10.405  -1.967
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.464   9.062  -1.196
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.998   9.717  -0.467
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.883   7.306  -3.973
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.287   7.298  -2.902
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.947   8.710  -3.902
 1345    H    THR  81           H        THR  81  -3.955   7.888  -1.182
 1346    HA   THR  81           HA       THR  81  -3.559   9.835   0.867
 1347    HB   THR  81           HB       THR  81  -1.617   7.640   0.089
 1348    HG1  THR  81           HG1      THR  81  -3.600   6.700   0.338
 1349   1HG2  THR  81          1HG2      THR  81  -0.867   9.326   1.775
 1350   2HG2  THR  81          2HG2      THR  81  -2.257   8.896   2.771
 1351   3HG2  THR  81          3HG2      THR  81  -1.005   7.699   2.441
 1352    H    THR  82           H        THR  82  -1.674   9.037  -2.029
 1353    HA   THR  82           HA       THR  82   0.411  10.977  -1.496
 1354    HB   THR  82           HB       THR  82   1.010  10.554  -3.906
 1355    HG1  THR  82           HG1      THR  82  -0.210   9.055  -5.012
 1356   1HG2  THR  82          1HG2      THR  82   1.833   9.139  -2.014
 1357   2HG2  THR  82          2HG2      THR  82   0.469   8.053  -2.283
 1358   3HG2  THR  82          3HG2      THR  82   1.698   8.253  -3.533
 1359    H    ALA  83           H        ALA  83  -2.773  11.151  -2.866
 1360    HA   ALA  83           HA       ALA  83  -2.504  13.381  -4.600
 1361   1HB   ALA  83          1HB       ALA  83  -4.602  12.023  -4.286
 1362   2HB   ALA  83          2HB       ALA  83  -4.840  12.840  -2.742
 1363   3HB   ALA  83          3HB       ALA  83  -4.876  13.763  -4.244
 1364    H    CYS  84           H        CYS  84  -2.462  13.151  -1.123
 1365    HA   CYS  84           HA       CYS  84  -2.913  15.976  -0.624
 1366   1HB   CYS  84          1HB       CYS  84  -2.321  15.483   1.655
 1367   2HB   CYS  84          2HB       CYS  84  -3.237  14.099   1.059
 1368    HG   CYS  84           HG       CYS  84  -1.052  12.742   0.860
 1369    H    HIS  85           H        HIS  85  -1.313  17.551  -0.083
 1370    HA   HIS  85           HA       HIS  85   0.975  17.701  -1.664
 1371   1HB   HIS  85          1HB       HIS  85   1.807  19.399  -0.061
 1372   2HB   HIS  85          2HB       HIS  85   0.091  19.621  -0.404
 1373    HD1  HIS  85           HD1      HIS  85  -0.808  17.174   1.471
 1374    HD2  HIS  85           HD2      HIS  85   1.604  20.381   2.600
 1375    HE1  HIS  85           HE1      HIS  85  -0.995  17.359   3.990
 1376    H    GLU  86           H        GLU  86   3.315  17.815  -0.682
 1377    HA   GLU  86           HA       GLU  86   4.248  15.252  -0.114
 1378   1HB   GLU  86          1HB       GLU  86   6.201  16.553   1.066
 1379   2HB   GLU  86          2HB       GLU  86   5.920  16.807  -0.657
 1380   1HG   GLU  86          1HG       GLU  86   4.835  18.881  -0.299
 1381   2HG   GLU  86          2HG       GLU  86   4.593  18.557   1.417
 1382    H    PHE  87           H        PHE  87   3.161  14.075   1.473
 1383    HA   PHE  87           HA       PHE  87   2.352  15.167   3.995
 1384   1HB   PHE  87          1HB       PHE  87   2.059  12.807   4.695
 1385   2HB   PHE  87          2HB       PHE  87   1.335  13.121   3.120
 1386    HD1  PHE  87           HD1      PHE  87   4.376  11.756   4.792
 1387    HD2  PHE  87           HD2      PHE  87   2.044  11.933   1.188
 1388    HE1  PHE  87           HE1      PHE  87   5.765   9.956   3.803
 1389    HE2  PHE  87           HE2      PHE  87   3.434  10.133   0.201
 1390    HZ   PHE  87           HZ       PHE  87   5.294   9.145   1.509
 1391    H    PHE  88           H        PHE  88   5.404  13.936   2.839
 1392    HA   PHE  88           HA       PHE  88   6.661  13.188   5.250
 1393   1HB   PHE  88          1HB       PHE  88   8.032  14.852   3.128
 1394   2HB   PHE  88          2HB       PHE  88   8.745  13.625   4.173
 1395    HD1  PHE  88           HD1      PHE  88   8.140  11.207   3.850
 1396    HD2  PHE  88           HD2      PHE  88   6.940  14.268   1.086
 1397    HE1  PHE  88           HE1      PHE  88   7.676   9.476   2.134
 1398    HE2  PHE  88           HE2      PHE  88   6.477  12.539  -0.630
 1399    HZ   PHE  88           HZ       PHE  88   6.845  10.143  -0.106
 1400    H    GLU  89           H        GLU  89   6.183  16.408   3.865
 1401    HA   GLU  89           HA       GLU  89   7.246  17.644   6.359
 1402   1HB   GLU  89          1HB       GLU  89   6.498  19.041   3.783
 1403   2HB   GLU  89          2HB       GLU  89   7.504  19.659   5.094
 1404   1HG   GLU  89          1HG       GLU  89   9.157  17.848   4.631
 1405   2HG   GLU  89          2HG       GLU  89   8.176  17.344   3.254
 1406    H    HIS  90           H        HIS  90   4.879  16.530   6.915
 1407    HA   HIS  90           HA       HIS  90   2.571  18.121   6.264
 1408   1HB   HIS  90          1HB       HIS  90   2.536  15.758   7.170
 1409   2HB   HIS  90          2HB       HIS  90   2.969  16.425   8.744
 1410    HD1  HIS  90           HD1      HIS  90   0.885  16.470  10.115
 1411    HD2  HIS  90           HD2      HIS  90   0.170  17.697   6.195
 1412    HE1  HIS  90           HE1      HIS  90  -1.544  17.179  10.018
 1413    H    GLU  91           H        GLU  91   3.931  20.205   6.683
 1414    HA   GLU  91           HA       GLU  91   4.449  21.010   9.396
 1415   1HB   GLU  91          1HB       GLU  91   3.993  22.641   6.880
 1416   2HB   GLU  91          2HB       GLU  91   4.544  23.317   8.413
 1417   1HG   GLU  91          1HG       GLU  91   5.974  21.064   6.984
 1418   2HG   GLU  91          2HG       GLU  91   6.398  22.764   6.780
  Start of MODEL    5
    1   1H    MET   0          1H        MET   0 -11.845   6.545  13.473
    2   2H    MET   0          2H        MET   0 -11.753   7.480  14.889
    3   3H    MET   0          3H        MET   0 -11.220   8.124  13.413
    4    HA   MET   0           HA       MET   0  -9.254   7.043  13.458
    5   1HB   MET   0          1HB       MET   0 -10.170   7.112  16.345
    6   2HB   MET   0          2HB       MET   0  -8.513   6.737  15.868
    7   1HG   MET   0          1HG       MET   0  -8.651   9.110  16.371
    8   2HG   MET   0          2HG       MET   0  -8.436   8.917  14.631
    9   1HE   MET   0          1HE       MET   0  -9.869  11.027  16.978
   10   2HE   MET   0          2HE       MET   0  -9.310  11.635  15.422
   11   3HE   MET   0          3HE       MET   0 -10.981  11.910  15.935
   12    H    SER   1           H        SER   1 -10.835   5.089  12.511
   13    HA   SER   1           HA       SER   1 -11.130   2.754  14.122
   14   1HB   SER   1          1HB       SER   1 -11.378   1.544  12.022
   15   2HB   SER   1          2HB       SER   1 -12.202   3.094  11.883
   16    HG   SER   1           HG       SER   1  -9.507   2.983  11.177
   17    H    GLU   2           H        GLU   2  -9.814   0.699  13.787
   18    HA   GLU   2           HA       GLU   2  -7.111   1.114  14.524
   19   1HB   GLU   2          1HB       GLU   2  -8.374  -1.004  14.898
   20   2HB   GLU   2          2HB       GLU   2  -8.279  -1.336  13.169
   21   1HG   GLU   2          1HG       GLU   2  -5.848  -1.401  13.263
   22   2HG   GLU   2          2HG       GLU   2  -5.869  -0.919  14.960
   23    H    LEU   3           H        LEU   3  -8.583   0.634  11.343
   24    HA   LEU   3           HA       LEU   3  -6.211   0.222   9.847
   25   1HB   LEU   3          1HB       LEU   3  -8.369  -0.114   8.808
   26   2HB   LEU   3          2HB       LEU   3  -8.823   1.564   9.093
   27    HG   LEU   3           HG       LEU   3  -7.163   2.352   7.515
   28   1HD1  LEU   3          1HD1      LEU   3  -6.245  -0.526   7.578
   29   2HD1  LEU   3          2HD1      LEU   3  -5.862   0.521   6.211
   30   3HD1  LEU   3          3HD1      LEU   3  -5.292   0.938   7.827
   31   1HD2  LEU   3          1HD2      LEU   3  -9.359   1.414   6.679
   32   2HD2  LEU   3          2HD2      LEU   3  -8.065   1.436   5.482
   33   3HD2  LEU   3          3HD2      LEU   3  -8.496  -0.073   6.287
   34    H    GLU   4           H        GLU   4  -7.962   3.307  10.416
   35    HA   GLU   4           HA       GLU   4  -6.092   4.994   9.154
   36   1HB   GLU   4          1HB       GLU   4  -7.902   5.470  11.534
   37   2HB   GLU   4          2HB       GLU   4  -6.946   6.751  10.788
   38   1HG   GLU   4          1HG       GLU   4  -8.031   6.255   8.605
   39   2HG   GLU   4          2HG       GLU   4  -9.033   5.041   9.402
   40    H    LYS   5           H        LYS   5  -6.228   3.936  12.541
   41    HA   LYS   5           HA       LYS   5  -4.054   5.278  13.648
   42   1HB   LYS   5          1HB       LYS   5  -5.602   3.629  14.781
   43   2HB   LYS   5          2HB       LYS   5  -4.611   2.342  14.095
   44   1HG   LYS   5          1HG       LYS   5  -2.650   3.131  15.263
   45   2HG   LYS   5          2HG       LYS   5  -3.493   4.585  15.799
   46   1HD   LYS   5          1HD       LYS   5  -5.081   3.172  17.080
   47   2HD   LYS   5          2HD       LYS   5  -4.175   1.739  16.590
   48   1HE   LYS   5          1HE       LYS   5  -3.415   2.395  18.798
   49   2HE   LYS   5          2HE       LYS   5  -2.131   2.752  17.643
   50   1HZ   LYS   5          1HZ       LYS   5  -3.380   5.040  17.546
   51   2HZ   LYS   5          2HZ       LYS   5  -3.887   4.584  19.101
   52   3HZ   LYS   5          3HZ       LYS   5  -2.230   4.720  18.750
   53    H    ALA   6           H        ALA   6  -4.044   2.294  11.729
   54    HA   ALA   6           HA       ALA   6  -1.135   2.025  11.798
   55   1HB   ALA   6          1HB       ALA   6  -3.440   0.525  10.616
   56   2HB   ALA   6          2HB       ALA   6  -1.854   0.271   9.895
   57   3HB   ALA   6          3HB       ALA   6  -2.111  -0.075  11.603
   58    H    MET   7           H        MET   7  -3.465   3.482   9.582
   59    HA   MET   7           HA       MET   7  -1.780   3.553   7.286
   60   1HB   MET   7          1HB       MET   7  -4.301   4.387   7.723
   61   2HB   MET   7          2HB       MET   7  -3.500   5.946   7.891
   62   1HG   MET   7          1HG       MET   7  -3.531   4.108   5.490
   63   2HG   MET   7          2HG       MET   7  -4.053   5.789   5.584
   64   1HE   MET   7          1HE       MET   7  -2.472   4.927   3.312
   65   2HE   MET   7          2HE       MET   7  -0.717   5.072   3.327
   66   3HE   MET   7          3HE       MET   7  -1.484   3.670   4.068
   67    H    VAL   8           H        VAL   8  -2.022   5.719  10.084
   68    HA   VAL   8           HA       VAL   8  -0.024   7.615   9.183
   69    HB   VAL   8           HB       VAL   8  -0.727   7.013  12.057
   70   1HG1  VAL   8          1HG1      VAL   8   0.053   9.531  10.550
   71   2HG1  VAL   8          2HG1      VAL   8  -0.343   9.459  12.268
   72   3HG1  VAL   8          3HG1      VAL   8   1.086   8.625  11.656
   73   1HG2  VAL   8          1HG2      VAL   8  -2.296   8.510   9.941
   74   2HG2  VAL   8          2HG2      VAL   8  -2.856   7.195  10.972
   75   3HG2  VAL   8          3HG2      VAL   8  -2.534   8.781  11.668
   76    H    ALA   9           H        ALA   9   0.092   4.585  11.012
   77    HA   ALA   9           HA       ALA   9   2.746   4.777  12.031
   78   1HB   ALA   9          1HB       ALA   9   1.095   2.393  11.177
   79   2HB   ALA   9          2HB       ALA   9   2.639   2.267  12.019
   80   3HB   ALA   9          3HB       ALA   9   1.267   3.047  12.805
   81    H    LEU  10           H        LEU  10   1.541   3.221   9.046
   82    HA   LEU  10           HA       LEU  10   3.943   2.295   7.962
   83   1HB   LEU  10          1HB       LEU  10   1.329   3.206   6.844
   84   2HB   LEU  10          2HB       LEU  10   2.652   3.012   5.699
   85    HG   LEU  10           HG       LEU  10   3.003   0.685   6.605
   86   1HD1  LEU  10          1HD1      LEU  10   1.874   1.122   8.802
   87   2HD1  LEU  10          2HD1      LEU  10   0.331   1.189   7.949
   88   3HD1  LEU  10          3HD1      LEU  10   1.260  -0.310   7.976
   89   1HD2  LEU  10          1HD2      LEU  10   1.635   1.231   4.558
   90   2HD2  LEU  10          2HD2      LEU  10   1.160  -0.265   5.361
   91   3HD2  LEU  10          3HD2      LEU  10   0.197   1.196   5.578
   92    H    ILE  11           H        ILE  11   2.340   5.368   7.182
   93    HA   ILE  11           HA       ILE  11   4.407   6.488   5.623
   94    HB   ILE  11           HB       ILE  11   2.451   7.977   7.394
   95   1HG1  ILE  11          1HG1      ILE  11   2.120   7.205   4.483
   96   2HG1  ILE  11          2HG1      ILE  11   1.461   6.238   5.802
   97   1HG2  ILE  11          1HG2      ILE  11   4.026   8.741   4.920
   98   2HG2  ILE  11          2HG2      ILE  11   2.712   9.712   5.584
   99   3HG2  ILE  11          3HG2      ILE  11   4.175   9.441   6.532
  100   1HD1  ILE  11          1HD1      ILE  11   0.872   9.186   5.453
  101   2HD1  ILE  11          2HD1      ILE  11  -0.162   7.908   4.814
  102   3HD1  ILE  11          3HD1      ILE  11   0.080   8.059   6.554
  103    H    ASP  12           H        ASP  12   3.871   6.641   9.150
  104    HA   ASP  12           HA       ASP  12   5.978   8.520   9.560
  105   1HB   ASP  12          1HB       ASP  12   4.702   6.547  11.482
  106   2HB   ASP  12          2HB       ASP  12   5.821   7.818  11.975
  107    H    VAL  13           H        VAL  13   5.958   4.935   9.524
  108    HA   VAL  13           HA       VAL  13   8.692   4.803  10.519
  109    HB   VAL  13           HB       VAL  13   7.020   2.758   9.014
  110   1HG1  VAL  13          1HG1      VAL  13   9.757   2.567  10.296
  111   2HG1  VAL  13          2HG1      VAL  13   8.769   1.152   9.934
  112   3HG1  VAL  13          3HG1      VAL  13   9.322   2.199   8.627
  113   1HG2  VAL  13          1HG2      VAL  13   7.661   3.242  11.932
  114   2HG2  VAL  13          2HG2      VAL  13   6.073   3.142  11.171
  115   3HG2  VAL  13          3HG2      VAL  13   7.058   1.691  11.351
  116    H    PHE  14           H        PHE  14   7.279   5.034   7.291
  117    HA   PHE  14           HA       PHE  14   9.696   4.497   5.841
  118   1HB   PHE  14          1HB       PHE  14   7.513   4.707   4.704
  119   2HB   PHE  14          2HB       PHE  14   7.443   6.413   5.150
  120    HD1  PHE  14           HD1      PHE  14   9.186   8.006   4.258
  121    HD2  PHE  14           HD2      PHE  14   8.817   3.965   2.845
  122    HE1  PHE  14           HE1      PHE  14  10.524   8.586   2.248
  123    HE2  PHE  14           HE2      PHE  14  10.154   4.545   0.838
  124    HZ   PHE  14           HZ       PHE  14  11.007   6.854   0.541
  125    H    HIS  15           H        HIS  15   8.479   7.339   7.520
  126    HA   HIS  15           HA       HIS  15  10.558   9.114   6.535
  127   1HB   HIS  15          1HB       HIS  15   8.337   9.896   7.409
  128   2HB   HIS  15          2HB       HIS  15   8.853   9.409   9.024
  129    HD1  HIS  15           HD1      HIS  15   9.918  11.236  10.331
  130    HD2  HIS  15           HD2      HIS  15  10.429  11.799   6.232
  131    HE1  HIS  15           HE1      HIS  15  11.164  13.424  10.058
  132    H    GLN  16           H        GLN  16  10.190   6.932   9.256
  133    HA   GLN  16           HA       GLN  16  12.202   7.887  10.974
  134   1HB   GLN  16          1HB       GLN  16  10.597   5.966  11.407
  135   2HB   GLN  16          2HB       GLN  16  11.653   4.956  10.421
  136   1HG   GLN  16          1HG       GLN  16  12.702   6.525  12.785
  137   2HG   GLN  16          2HG       GLN  16  12.046   4.899  12.959
  138   1HE2  GLN  16          2HE2      GLN  16  13.012   3.432  10.927
  139   2HE2  GLN  16          1HE2      GLN  16  14.706   3.493  10.834
  140    H    TYR  17           H        TYR  17  12.542   5.651   8.202
  141    HA   TYR  17           HA       TYR  17  15.396   5.363   8.533
  142   1HB   TYR  17          1HB       TYR  17  13.464   4.814   6.276
  143   2HB   TYR  17          2HB       TYR  17  15.201   4.624   6.042
  144    HD1  TYR  17           HD1      TYR  17  12.594   3.741   8.606
  145    HD2  TYR  17           HD2      TYR  17  16.076   2.488   6.421
  146    HE1  TYR  17           HE1      TYR  17  12.485   1.520   9.703
  147    HE2  TYR  17           HE2      TYR  17  15.966   0.269   7.519
  148    HH   TYR  17           HH       TYR  17  13.768  -0.367  10.163
  149    H    SER  18           H        SER  18  13.354   7.443   6.488
  150    HA   SER  18           HA       SER  18  15.773   8.886   5.534
  151   1HB   SER  18          1HB       SER  18  14.225   9.987   3.978
  152   2HB   SER  18          2HB       SER  18  14.055   8.237   3.881
  153    HG   SER  18           HG       SER  18  12.471   9.476   5.771
  154    H    GLY  19           H        GLY  19  15.750   9.534   8.097
  155   1HA   GLY  19          1HA       GLY  19  14.270  12.138   8.313
  156   2HA   GLY  19          2HA       GLY  19  14.656  11.116   9.703
  157    H    ARG  20           H        ARG  20  17.234  10.600   7.912
  158    HA   ARG  20           HA       ARG  20  19.020  12.377   9.383
  159   1HB   ARG  20          1HB       ARG  20  20.746  11.464   7.892
  160   2HB   ARG  20          2HB       ARG  20  19.743  10.158   8.523
  161   1HG   ARG  20          1HG       ARG  20  18.353  10.329   6.417
  162   2HG   ARG  20          2HG       ARG  20  19.567  11.442   5.785
  163   1HD   ARG  20          1HD       ARG  20  20.223   8.660   6.786
  164   2HD   ARG  20          2HD       ARG  20  19.895   9.030   5.094
  165    HE   ARG  20           HE       ARG  20  21.954  10.752   6.201
  166   1HH1  ARG  20          1HH1      ARG  20  21.190   8.394   3.938
  167   2HH1  ARG  20          2HH1      ARG  20  22.803   7.789   3.762
  168   1HH2  ARG  20          1HH2      ARG  20  24.075   9.660   6.389
  169   2HH2  ARG  20          2HH2      ARG  20  24.436   8.506   5.149
  170    H    GLU  21           H        GLU  21  17.446  12.595   6.208
  171    HA   GLU  21           HA       GLU  21  18.285  15.435   6.202
  172   1HB   GLU  21          1HB       GLU  21  19.014  13.470   4.014
  173   2HB   GLU  21          2HB       GLU  21  19.004  15.216   3.768
  174   1HG   GLU  21          1HG       GLU  21  20.582  15.431   5.716
  175   2HG   GLU  21          2HG       GLU  21  20.689  13.670   5.755
  176    H    GLY  22           H        GLY  22  16.531  12.880   4.411
  177   1HA   GLY  22          1HA       GLY  22  14.512  13.023   3.208
  178   2HA   GLY  22          2HA       GLY  22  14.016  14.120   4.490
  179    H    ASP  23           H        ASP  23  16.804  15.223   2.902
  180    HA   ASP  23           HA       ASP  23  15.759  17.664   2.044
  181   1HB   ASP  23          1HB       ASP  23  18.182  17.120   2.031
  182   2HB   ASP  23          2HB       ASP  23  17.926  16.061   0.644
  183    H    LYS  24           H        LYS  24  16.309  14.843  -0.100
  184    HA   LYS  24           HA       LYS  24  14.357  15.957  -2.035
  185   1HB   LYS  24          1HB       LYS  24  15.057  14.069  -3.462
  186   2HB   LYS  24          2HB       LYS  24  16.460  14.971  -2.890
  187   1HG   LYS  24          1HG       LYS  24  16.580  13.281  -0.969
  188   2HG   LYS  24          2HG       LYS  24  15.425  12.313  -1.887
  189   1HD   LYS  24          1HD       LYS  24  16.949  12.181  -3.773
  190   2HD   LYS  24          2HD       LYS  24  18.077  13.286  -2.988
  191   1HE   LYS  24          1HE       LYS  24  17.249  10.669  -1.723
  192   2HE   LYS  24          2HE       LYS  24  18.633  10.793  -2.809
  193   1HZ   LYS  24          1HZ       LYS  24  18.364  12.640  -0.531
  194   2HZ   LYS  24          2HZ       LYS  24  18.989  11.082  -0.291
  195   3HZ   LYS  24          3HZ       LYS  24  19.767  12.153  -1.356
  196    H    HIS  25           H        HIS  25  12.894  14.077  -2.985
  197    HA   HIS  25           HA       HIS  25  11.669  12.540  -0.711
  198   1HB   HIS  25          1HB       HIS  25   9.484  12.939  -1.726
  199   2HB   HIS  25          2HB       HIS  25  10.276  14.495  -1.475
  200    HD1  HIS  25           HD1      HIS  25   8.682  12.489  -4.054
  201    HD2  HIS  25           HD2      HIS  25  11.629  15.438  -3.985
  202    HE1  HIS  25           HE1      HIS  25   8.900  13.339  -6.430
  203    H    LYS  26           H        LYS  26  13.689  11.453  -2.236
  204    HA   LYS  26           HA       LYS  26  12.221   9.476  -3.924
  205   1HB   LYS  26          1HB       LYS  26  14.970  10.520  -4.604
  206   2HB   LYS  26          2HB       LYS  26  13.881   9.572  -5.619
  207   1HG   LYS  26          1HG       LYS  26  12.239  11.502  -5.477
  208   2HG   LYS  26          2HG       LYS  26  13.528  12.444  -4.728
  209   1HD   LYS  26          1HD       LYS  26  14.949  12.112  -6.698
  210   2HD   LYS  26          2HD       LYS  26  13.702  11.112  -7.445
  211   1HE   LYS  26          1HE       LYS  26  13.645  13.441  -8.302
  212   2HE   LYS  26          2HE       LYS  26  12.153  13.014  -7.463
  213   1HZ   LYS  26          1HZ       LYS  26  14.432  14.510  -6.284
  214   2HZ   LYS  26          2HZ       LYS  26  12.960  15.187  -6.786
  215   3HZ   LYS  26          3HZ       LYS  26  12.992  14.101  -5.480
  216    H    LEU  27           H        LEU  27  13.067   7.352  -3.820
  217    HA   LEU  27           HA       LEU  27  15.245   6.885  -1.799
  218   1HB   LEU  27          1HB       LEU  27  12.898   6.229  -1.068
  219   2HB   LEU  27          2HB       LEU  27  12.905   5.054  -2.379
  220    HG   LEU  27           HG       LEU  27  15.093   4.160  -1.379
  221   1HD1  LEU  27          1HD1      LEU  27  14.198   6.045   0.807
  222   2HD1  LEU  27          2HD1      LEU  27  15.103   4.586   1.200
  223   3HD1  LEU  27          3HD1      LEU  27  15.815   5.804   0.149
  224   1HD2  LEU  27          1HD2      LEU  27  12.506   3.953   0.194
  225   2HD2  LEU  27          2HD2      LEU  27  12.964   2.968  -1.194
  226   3HD2  LEU  27          3HD2      LEU  27  13.856   2.826   0.320
  227    H    LYS  28           H        LYS  28  16.827   5.363  -2.424
  228    HA   LYS  28           HA       LYS  28  16.784   4.662  -5.292
  229   1HB   LYS  28          1HB       LYS  28  18.976   4.115  -3.267
  230   2HB   LYS  28          2HB       LYS  28  19.126   4.119  -5.024
  231   1HG   LYS  28          1HG       LYS  28  18.451   6.545  -5.002
  232   2HG   LYS  28          2HG       LYS  28  18.541   6.497  -3.241
  233   1HD   LYS  28          1HD       LYS  28  20.914   5.753  -3.414
  234   2HD   LYS  28          2HD       LYS  28  20.811   5.922  -5.167
  235   1HE   LYS  28          1HE       LYS  28  21.805   7.940  -4.217
  236   2HE   LYS  28          2HE       LYS  28  20.210   8.322  -4.866
  237   1HZ   LYS  28          1HZ       LYS  28  20.207   7.455  -2.115
  238   2HZ   LYS  28          2HZ       LYS  28  21.029   8.918  -2.381
  239   3HZ   LYS  28          3HZ       LYS  28  19.402   8.757  -2.844
  240    H    LYS  29           H        LYS  29  17.151   2.425  -6.003
  241    HA   LYS  29           HA       LYS  29  15.563   0.481  -4.669
  242   1HB   LYS  29          1HB       LYS  29  16.920  -1.141  -6.184
  243   2HB   LYS  29          2HB       LYS  29  15.923   0.087  -6.959
  244   1HG   LYS  29          1HG       LYS  29  17.741   1.329  -7.684
  245   2HG   LYS  29          2HG       LYS  29  18.749   0.860  -6.321
  246   1HD   LYS  29          1HD       LYS  29  18.926  -1.441  -7.313
  247   2HD   LYS  29          2HD       LYS  29  18.064  -0.843  -8.732
  248   1HE   LYS  29          1HE       LYS  29  20.633   0.365  -7.671
  249   2HE   LYS  29          2HE       LYS  29  20.562  -0.806  -8.988
  250   1HZ   LYS  29          1HZ       LYS  29  18.977   0.783 -10.089
  251   2HZ   LYS  29          2HZ       LYS  29  19.422   1.926  -8.918
  252   3HZ   LYS  29          3HZ       LYS  29  20.590   1.306  -9.985
  253    H    SER  30           H        SER  30  19.068   1.039  -4.618
  254    HA   SER  30           HA       SER  30  19.866  -1.260  -3.203
  255   1HB   SER  30          1HB       SER  30  21.886  -0.110  -2.744
  256   2HB   SER  30          2HB       SER  30  21.312   0.574  -4.262
  257    HG   SER  30           HG       SER  30  20.348   1.781  -1.973
  258    H    GLU  31           H        GLU  31  18.619   1.826  -1.916
  259    HA   GLU  31           HA       GLU  31  19.026   0.852   0.814
  260   1HB   GLU  31          1HB       GLU  31  17.522   3.326  -0.134
  261   2HB   GLU  31          2HB       GLU  31  17.946   2.972   1.542
  262   1HG   GLU  31          1HG       GLU  31  19.953   3.279  -0.711
  263   2HG   GLU  31          2HG       GLU  31  19.559   4.538   0.460
  264    H    LEU  32           H        LEU  32  16.396   1.136  -1.495
  265    HA   LEU  32           HA       LEU  32  14.235   0.515   0.280
  266   1HB   LEU  32          1HB       LEU  32  14.218   1.230  -2.265
  267   2HB   LEU  32          2HB       LEU  32  14.340  -0.500  -2.568
  268    HG   LEU  32           HG       LEU  32  12.194   0.795  -0.854
  269   1HD1  LEU  32          1HD1      LEU  32  12.246  -0.050  -3.757
  270   2HD1  LEU  32          2HD1      LEU  32  10.738   0.107  -2.857
  271   3HD1  LEU  32          3HD1      LEU  32  11.780   1.512  -3.084
  272   1HD2  LEU  32          1HD2      LEU  32  12.848  -2.033  -1.650
  273   2HD2  LEU  32          2HD2      LEU  32  12.236  -1.408  -0.120
  274   3HD2  LEU  32          3HD2      LEU  32  11.151  -1.579  -1.493
  275    H    LYS  33           H        LYS  33  16.392  -1.643  -1.629
  276    HA   LYS  33           HA       LYS  33  15.185  -4.050  -0.893
  277   1HB   LYS  33          1HB       LYS  33  17.121  -3.849  -2.463
  278   2HB   LYS  33          2HB       LYS  33  18.175  -3.570  -1.076
  279   1HG   LYS  33          1HG       LYS  33  17.734  -5.752  -0.187
  280   2HG   LYS  33          2HG       LYS  33  16.416  -6.020  -1.328
  281   1HD   LYS  33          1HD       LYS  33  18.001  -5.999  -3.200
  282   2HD   LYS  33          2HD       LYS  33  19.331  -5.671  -2.087
  283   1HE   LYS  33          1HE       LYS  33  18.667  -7.820  -0.876
  284   2HE   LYS  33          2HE       LYS  33  17.635  -8.169  -2.262
  285   1HZ   LYS  33          1HZ       LYS  33  19.923  -7.530  -3.471
  286   2HZ   LYS  33          2HZ       LYS  33  20.523  -8.228  -2.043
  287   3HZ   LYS  33          3HZ       LYS  33  19.491  -9.119  -3.052
  288    H    GLU  34           H        GLU  34  17.901  -2.444   0.801
  289    HA   GLU  34           HA       GLU  34  18.056  -4.126   3.028
  290   1HB   GLU  34          1HB       GLU  34  18.321  -1.104   2.946
  291   2HB   GLU  34          2HB       GLU  34  18.798  -2.096   4.325
  292   1HG   GLU  34          1HG       GLU  34  20.271  -3.410   2.720
  293   2HG   GLU  34          2HG       GLU  34  19.949  -2.152   1.526
  294    H    LEU  35           H        LEU  35  15.660  -1.587   2.394
  295    HA   LEU  35           HA       LEU  35  14.410  -1.695   4.999
  296   1HB   LEU  35          1HB       LEU  35  14.095   0.142   3.260
  297   2HB   LEU  35          2HB       LEU  35  13.088  -0.988   2.364
  298    HG   LEU  35           HG       LEU  35  11.725  -1.251   4.528
  299   1HD1  LEU  35          1HD1      LEU  35  13.440   1.142   5.215
  300   2HD1  LEU  35          2HD1      LEU  35  11.830   0.949   5.902
  301   3HD1  LEU  35          3HD1      LEU  35  13.068  -0.265   6.209
  302   1HD2  LEU  35          1HD2      LEU  35  11.804   1.324   2.940
  303   2HD2  LEU  35          2HD2      LEU  35  10.777  -0.082   2.661
  304   3HD2  LEU  35          3HD2      LEU  35  10.511   0.939   4.075
  305    H    ILE  36           H        ILE  36  13.821  -3.509   1.982
  306    HA   ILE  36           HA       ILE  36  11.482  -4.913   2.877
  307    HB   ILE  36           HB       ILE  36  13.663  -5.577   0.893
  308   1HG1  ILE  36          1HG1      ILE  36  10.744  -4.853   0.502
  309   2HG1  ILE  36          2HG1      ILE  36  12.043  -3.662   0.487
  310   1HG2  ILE  36          1HG2      ILE  36  11.181  -7.114   1.688
  311   2HG2  ILE  36          2HG2      ILE  36  11.908  -7.292   0.092
  312   3HG2  ILE  36          3HG2      ILE  36  12.831  -7.716   1.534
  313   1HD1  ILE  36          1HD1      ILE  36  12.186  -6.088  -1.299
  314   2HD1  ILE  36          2HD1      ILE  36  11.254  -4.672  -1.783
  315   3HD1  ILE  36          3HD1      ILE  36  12.984  -4.527  -1.485
  316    H    ASN  37           H        ASN  37  14.955  -5.599   3.170
  317    HA   ASN  37           HA       ASN  37  14.770  -8.214   4.215
  318   1HB   ASN  37          1HB       ASN  37  16.854  -7.139   3.408
  319   2HB   ASN  37          2HB       ASN  37  16.869  -6.132   4.857
  320   1HD2  ASN  37          2HD2      ASN  37  16.132  -9.638   4.426
  321   2HD2  ASN  37          1HD2      ASN  37  17.294 -10.169   5.544
  322    H    ASN  38           H        ASN  38  14.244  -5.145   5.869
  323    HA   ASN  38           HA       ASN  38  14.156  -6.611   8.495
  324   1HB   ASN  38          1HB       ASN  38  14.483  -3.647   7.972
  325   2HB   ASN  38          2HB       ASN  38  14.537  -4.443   9.546
  326   1HD2  ASN  38          2HD2      ASN  38  16.659  -3.014   7.674
  327   2HD2  ASN  38          1HD2      ASN  38  17.976  -4.082   7.739
  328    H    GLU  39           H        GLU  39  12.169  -4.881   6.219
  329    HA   GLU  39           HA       GLU  39  10.075  -4.416   8.293
  330   1HB   GLU  39          1HB       GLU  39  10.303  -3.573   5.394
  331   2HB   GLU  39          2HB       GLU  39   8.881  -3.265   6.391
  332   1HG   GLU  39          1HG       GLU  39  10.521  -2.167   8.066
  333   2HG   GLU  39          2HG       GLU  39  11.680  -2.179   6.737
  334    H    LEU  40           H        LEU  40  10.806  -6.601   5.668
  335    HA   LEU  40           HA       LEU  40   8.077  -7.830   5.990
  336   1HB   LEU  40          1HB       LEU  40   9.877  -7.601   3.575
  337   2HB   LEU  40          2HB       LEU  40   8.578  -8.790   3.654
  338    HG   LEU  40           HG       LEU  40   7.980  -5.895   4.276
  339   1HD1  LEU  40          1HD1      LEU  40   8.310  -7.133   1.535
  340   2HD1  LEU  40          2HD1      LEU  40   7.346  -5.683   1.817
  341   3HD1  LEU  40          3HD1      LEU  40   9.076  -5.674   2.164
  342   1HD2  LEU  40          1HD2      LEU  40   6.399  -8.204   3.084
  343   2HD2  LEU  40          2HD2      LEU  40   6.199  -7.516   4.695
  344   3HD2  LEU  40          3HD2      LEU  40   5.775  -6.567   3.273
  345    H    SER  41           H        SER  41  10.575  -8.303   7.527
  346    HA   SER  41           HA       SER  41  11.685 -10.838   6.667
  347   1HB   SER  41          1HB       SER  41  11.726  -9.810   9.503
  348   2HB   SER  41          2HB       SER  41  12.937 -10.779   8.667
  349    HG   SER  41           HG       SER  41  13.501  -8.545   8.840
  350    H    HIS  42           H        HIS  42   8.901  -9.910   8.601
  351    HA   HIS  42           HA       HIS  42   8.586 -12.504   9.863
  352   1HB   HIS  42          1HB       HIS  42   7.578 -10.500  10.852
  353   2HB   HIS  42          2HB       HIS  42   6.584 -10.271   9.413
  354    HD1  HIS  42           HD1      HIS  42   7.053 -12.635  12.328
  355    HD2  HIS  42           HD2      HIS  42   4.295 -11.902   9.289
  356    HE1  HIS  42           HE1      HIS  42   5.022 -14.056  12.846
  357    H    PHE  43           H        PHE  43   6.862 -10.897   7.156
  358    HA   PHE  43           HA       PHE  43   5.273 -13.186   6.509
  359   1HB   PHE  43          1HB       PHE  43   6.175 -10.891   4.742
  360   2HB   PHE  43          2HB       PHE  43   4.903 -12.045   4.334
  361    HD1  PHE  43           HD1      PHE  43   2.784 -12.099   5.615
  362    HD2  PHE  43           HD2      PHE  43   5.818  -9.162   6.404
  363    HE1  PHE  43           HE1      PHE  43   1.147 -10.755   6.902
  364    HE2  PHE  43           HE2      PHE  43   4.179  -7.817   7.691
  365    HZ   PHE  43           HZ       PHE  43   1.844  -8.614   7.940
  366    H    LEU  44           H        LEU  44   8.582 -12.381   5.840
  367    HA   LEU  44           HA       LEU  44   9.135 -13.816   3.515
  368   1HB   LEU  44          1HB       LEU  44  10.680 -12.534   5.311
  369   2HB   LEU  44          2HB       LEU  44  11.022 -14.180   5.822
  370    HG   LEU  44           HG       LEU  44  12.688 -13.542   4.194
  371   1HD1  LEU  44          1HD1      LEU  44  11.545 -15.855   4.095
  372   2HD1  LEU  44          2HD1      LEU  44  10.761 -15.255   2.632
  373   3HD1  LEU  44          3HD1      LEU  44  12.518 -15.363   2.709
  374   1HD2  LEU  44          1HD2      LEU  44  10.906 -11.831   3.113
  375   2HD2  LEU  44          2HD2      LEU  44  12.293 -12.430   2.210
  376   3HD2  LEU  44          3HD2      LEU  44  10.708 -13.160   1.971
  377    H    GLU  45           H        GLU  45   8.370 -15.048   6.713
  378    HA   GLU  45           HA       GLU  45   9.131 -17.787   6.143
  379   1HB   GLU  45          1HB       GLU  45   7.350 -16.526   8.241
  380   2HB   GLU  45          2HB       GLU  45   7.644 -18.263   8.161
  381   1HG   GLU  45          1HG       GLU  45  10.073 -17.863   8.357
  382   2HG   GLU  45          2HG       GLU  45   9.777 -16.126   8.449
  383    H    GLU  46           H        GLU  46   6.131 -15.919   5.948
  384    HA   GLU  46           HA       GLU  46   4.603 -18.257   5.018
  385   1HB   GLU  46          1HB       GLU  46   3.936 -15.337   5.432
  386   2HB   GLU  46          2HB       GLU  46   2.800 -16.458   4.681
  387   1HG   GLU  46          1HG       GLU  46   2.810 -17.875   6.654
  388   2HG   GLU  46          2HG       GLU  46   4.073 -16.893   7.398
  389    H    ILE  47           H        ILE  47   6.554 -18.171   3.259
  390    HA   ILE  47           HA       ILE  47   5.439 -16.783   0.834
  391    HB   ILE  47           HB       ILE  47   8.329 -17.434   1.504
  392   1HG1  ILE  47          1HG1      ILE  47   7.544 -15.457   2.707
  393   2HG1  ILE  47          2HG1      ILE  47   8.625 -14.961   1.410
  394   1HG2  ILE  47          1HG2      ILE  47   7.012 -16.333  -0.983
  395   2HG2  ILE  47          2HG2      ILE  47   8.731 -16.118  -0.648
  396   3HG2  ILE  47          3HG2      ILE  47   8.066 -17.740  -0.841
  397   1HD1  ILE  47          1HD1      ILE  47   6.351 -14.746   0.041
  398   2HD1  ILE  47          2HD1      ILE  47   5.659 -14.600   1.654
  399   3HD1  ILE  47          3HD1      ILE  47   6.883 -13.455   1.115
  400    H    LYS  48           H        LYS  48   5.435 -18.034  -1.090
  401    HA   LYS  48           HA       LYS  48   6.233 -20.900  -0.842
  402   1HB   LYS  48          1HB       LYS  48   3.827 -20.752  -0.291
  403   2HB   LYS  48          2HB       LYS  48   3.531 -19.905  -1.808
  404   1HG   LYS  48          1HG       LYS  48   4.202 -21.833  -3.097
  405   2HG   LYS  48          2HG       LYS  48   4.757 -22.670  -1.646
  406   1HD   LYS  48          1HD       LYS  48   2.414 -22.585  -0.763
  407   2HD   LYS  48          2HD       LYS  48   1.900 -21.899  -2.305
  408   1HE   LYS  48          1HE       LYS  48   2.503 -23.877  -3.498
  409   2HE   LYS  48          2HE       LYS  48   3.395 -24.521  -2.120
  410   1HZ   LYS  48          1HZ       LYS  48   0.475 -23.995  -2.102
  411   2HZ   LYS  48          2HZ       LYS  48   1.162 -25.512  -2.436
  412   3HZ   LYS  48          3HZ       LYS  48   1.379 -24.796  -0.910
  413    H    GLU  49           H        GLU  49   4.868 -18.430  -3.049
  414    HA   GLU  49           HA       GLU  49   5.978 -19.732  -5.395
  415   1HB   GLU  49          1HB       GLU  49   5.147 -16.826  -5.246
  416   2HB   GLU  49          2HB       GLU  49   5.076 -17.916  -6.631
  417   1HG   GLU  49          1HG       GLU  49   3.343 -19.257  -5.487
  418   2HG   GLU  49          2HG       GLU  49   3.401 -18.153  -4.112
  419    H    GLN  50           H        GLN  50   8.145 -19.752  -4.001
  420    HA   GLN  50           HA       GLN  50   9.771 -17.596  -3.500
  421   1HB   GLN  50          1HB       GLN  50  10.707 -20.112  -4.906
  422   2HB   GLN  50          2HB       GLN  50  11.689 -19.037  -3.910
  423   1HG   GLN  50          1HG       GLN  50  10.228 -19.537  -1.964
  424   2HG   GLN  50          2HG       GLN  50   9.310 -20.663  -2.964
  425   1HE2  GLN  50          2HE2      GLN  50  10.159 -22.767  -3.233
  426   2HE2  GLN  50          1HE2      GLN  50  11.669 -23.261  -2.634
  427    H    GLU  51           H        GLU  51   8.753 -18.720  -6.647
  428    HA   GLU  51           HA       GLU  51  10.808 -17.278  -8.116
  429   1HB   GLU  51          1HB       GLU  51   8.115 -18.142  -9.202
  430   2HB   GLU  51          2HB       GLU  51   9.613 -17.899 -10.101
  431   1HG   GLU  51          1HG       GLU  51  10.644 -19.798  -8.927
  432   2HG   GLU  51          2HG       GLU  51   9.166 -20.035  -7.995
  433    H    VAL  52           H        VAL  52   7.795 -16.347  -6.655
  434    HA   VAL  52           HA       VAL  52   7.472 -13.952  -8.316
  435    HB   VAL  52           HB       VAL  52   6.294 -14.814  -5.654
  436   1HG1  VAL  52          1HG1      VAL  52   5.930 -12.257  -7.233
  437   2HG1  VAL  52          2HG1      VAL  52   4.728 -12.829  -6.076
  438   3HG1  VAL  52          3HG1      VAL  52   6.356 -12.429  -5.530
  439   1HG2  VAL  52          1HG2      VAL  52   5.556 -15.943  -7.793
  440   2HG2  VAL  52          2HG2      VAL  52   4.264 -15.112  -6.925
  441   3HG2  VAL  52          3HG2      VAL  52   4.988 -14.370  -8.351
  442    H    VAL  53           H        VAL  53   8.657 -14.607  -4.975
  443    HA   VAL  53           HA       VAL  53   9.503 -11.924  -4.497
  444    HB   VAL  53           HB       VAL  53  10.568 -14.541  -3.388
  445   1HG1  VAL  53          1HG1      VAL  53  11.027 -11.653  -2.608
  446   2HG1  VAL  53          2HG1      VAL  53  11.306 -12.990  -1.492
  447   3HG1  VAL  53          3HG1      VAL  53  12.238 -12.878  -2.985
  448   1HG2  VAL  53          1HG2      VAL  53   8.463 -12.566  -2.464
  449   2HG2  VAL  53          2HG2      VAL  53   8.242 -14.277  -2.833
  450   3HG2  VAL  53          3HG2      VAL  53   9.158 -13.794  -1.405
  451    H    ASP  54           H        ASP  54  11.045 -14.657  -6.108
  452    HA   ASP  54           HA       ASP  54  13.689 -13.631  -6.235
  453   1HB   ASP  54          1HB       ASP  54  12.169 -15.381  -8.188
  454   2HB   ASP  54          2HB       ASP  54  13.903 -15.074  -8.283
  455    H    LYS  55           H        LYS  55  10.918 -13.199  -8.450
  456    HA   LYS  55           HA       LYS  55  12.387 -11.531 -10.289
  457   1HB   LYS  55          1HB       LYS  55   9.405 -11.846  -9.819
  458   2HB   LYS  55          2HB       LYS  55  10.099 -10.926 -11.154
  459   1HG   LYS  55          1HG       LYS  55  11.130 -12.884 -12.082
  460   2HG   LYS  55          2HG       LYS  55  10.764 -13.834 -10.642
  461   1HD   LYS  55          1HD       LYS  55   8.352 -13.608 -11.097
  462   2HD   LYS  55          2HD       LYS  55   8.710 -12.651 -12.535
  463   1HE   LYS  55          1HE       LYS  55   9.392 -15.559 -12.040
  464   2HE   LYS  55          2HE       LYS  55   8.334 -14.900 -13.287
  465   1HZ   LYS  55          1HZ       LYS  55  10.365 -13.657 -14.087
  466   2HZ   LYS  55          2HZ       LYS  55  11.277 -14.678 -13.080
  467   3HZ   LYS  55          3HZ       LYS  55  10.361 -15.336 -14.346
  468    H    VAL  56           H        VAL  56  10.736 -10.869  -7.274
  469    HA   VAL  56           HA       VAL  56  10.398  -8.025  -7.625
  470    HB   VAL  56           HB       VAL  56  10.875  -9.703  -5.147
  471   1HG1  VAL  56          1HG1      VAL  56  10.184  -6.786  -5.535
  472   2HG1  VAL  56          2HG1      VAL  56   9.819  -7.645  -4.038
  473   3HG1  VAL  56          3HG1      VAL  56  11.491  -7.476  -4.572
  474   1HG2  VAL  56          1HG2      VAL  56   8.769 -10.050  -6.595
  475   2HG2  VAL  56          2HG2      VAL  56   8.509  -9.692  -4.889
  476   3HG2  VAL  56          3HG2      VAL  56   8.304  -8.424  -6.097
  477    H    MET  57           H        MET  57  12.955  -9.887  -5.942
  478    HA   MET  57           HA       MET  57  14.720  -7.749  -5.475
  479   1HB   MET  57          1HB       MET  57  15.142 -10.697  -5.951
  480   2HB   MET  57          2HB       MET  57  16.524  -9.630  -5.708
  481   1HG   MET  57          1HG       MET  57  15.596 -10.758  -3.608
  482   2HG   MET  57          2HG       MET  57  15.794  -9.008  -3.527
  483   1HE   MET  57          1HE       MET  57  14.533  -9.465  -1.480
  484   2HE   MET  57          2HE       MET  57  13.794  -7.933  -1.966
  485   3HE   MET  57          3HE       MET  57  12.788  -9.249  -1.365
  486    H    GLU  58           H        GLU  58  14.018  -9.360  -8.500
  487    HA   GLU  58           HA       GLU  58  16.389  -8.157  -9.806
  488   1HB   GLU  58          1HB       GLU  58  14.103  -9.862 -10.855
  489   2HB   GLU  58          2HB       GLU  58  15.343  -9.169 -11.901
  490   1HG   GLU  58          1HG       GLU  58  17.071 -10.310 -10.435
  491   2HG   GLU  58          2HG       GLU  58  15.738 -11.160  -9.654
  492    H    THR  59           H        THR  59  12.912  -7.554  -9.569
  493    HA   THR  59           HA       THR  59  12.932  -5.492 -11.610
  494    HB   THR  59           HB       THR  59  10.823  -4.742 -10.353
  495    HG1  THR  59           HG1      THR  59  11.269  -5.570  -8.352
  496   1HG2  THR  59          1HG2      THR  59  10.858  -6.315 -12.316
  497   2HG2  THR  59          2HG2      THR  59  10.904  -7.654 -11.169
  498   3HG2  THR  59          3HG2      THR  59   9.507  -6.579 -11.213
  499    H    LEU  60           H        LEU  60  13.249  -5.374  -8.015
  500    HA   LEU  60           HA       LEU  60  13.637  -2.528  -7.934
  501   1HB   LEU  60          1HB       LEU  60  14.425  -4.833  -6.145
  502   2HB   LEU  60          2HB       LEU  60  15.002  -3.204  -5.803
  503    HG   LEU  60           HG       LEU  60  12.567  -2.449  -5.903
  504   1HD1  LEU  60          1HD1      LEU  60  12.183  -5.454  -5.874
  505   2HD1  LEU  60          2HD1      LEU  60  10.918  -4.300  -5.459
  506   3HD1  LEU  60          3HD1      LEU  60  11.594  -4.320  -7.088
  507   1HD2  LEU  60          1HD2      LEU  60  13.401  -4.470  -3.801
  508   2HD2  LEU  60          2HD2      LEU  60  13.749  -2.741  -3.779
  509   3HD2  LEU  60          3HD2      LEU  60  12.086  -3.308  -3.620
  510    H    ASP  61           H        ASP  61  16.067  -5.175  -7.887
  511    HA   ASP  61           HA       ASP  61  18.350  -3.558  -8.138
  512   1HB   ASP  61          1HB       ASP  61  17.766  -6.311  -9.256
  513   2HB   ASP  61          2HB       ASP  61  19.362  -5.563  -9.326
  514    H    GLU  62           H        GLU  62  15.893  -4.296 -10.489
  515    HA   GLU  62           HA       GLU  62  17.533  -3.094 -12.676
  516   1HB   GLU  62          1HB       GLU  62  14.924  -4.585 -12.639
  517   2HB   GLU  62          2HB       GLU  62  15.594  -3.858 -14.092
  518   1HG   GLU  62          1HG       GLU  62  17.139  -5.848 -12.420
  519   2HG   GLU  62          2HG       GLU  62  16.110  -6.348 -13.763
  520    H    ASP  63           H        ASP  63  16.685  -1.491 -10.688
  521    HA   ASP  63           HA       ASP  63  14.344  -0.008 -10.737
  522   1HB   ASP  63          1HB       ASP  63  16.240   0.504  -9.288
  523   2HB   ASP  63          2HB       ASP  63  17.149   1.106 -10.674
  524    H    GLY  64           H        GLY  64  16.985   0.029 -13.075
  525   1HA   GLY  64          1HA       GLY  64  17.229   1.013 -15.166
  526   2HA   GLY  64          2HA       GLY  64  15.499   0.680 -15.314
  527    H    ASP  65           H        ASP  65  15.357   2.753 -12.841
  528    HA   ASP  65           HA       ASP  65  15.233   5.137 -14.644
  529   1HB   ASP  65          1HB       ASP  65  13.829   6.100 -12.744
  530   2HB   ASP  65          2HB       ASP  65  13.124   4.751 -13.633
  531    H    GLY  66           H        GLY  66  16.791   4.098 -11.526
  532   1HA   GLY  66          1HA       GLY  66  18.923   5.107 -10.932
  533   2HA   GLY  66          2HA       GLY  66  18.373   6.604 -11.680
  534    H    GLU  67           H        GLU  67  15.650   6.213 -10.415
  535    HA   GLU  67           HA       GLU  67  16.265   6.489  -7.527
  536   1HB   GLU  67          1HB       GLU  67  15.195   8.666  -7.359
  537   2HB   GLU  67          2HB       GLU  67  16.459   8.754  -8.585
  538   1HG   GLU  67          1HG       GLU  67  14.586   8.178 -10.280
  539   2HG   GLU  67          2HG       GLU  67  13.470   8.613  -8.986
  540    H    CYS  68           H        CYS  68  14.634   5.492  -6.341
  541    HA   CYS  68           HA       CYS  68  12.114   4.809  -7.792
  542   1HB   CYS  68          1HB       CYS  68  13.148   3.700  -5.162
  543   2HB   CYS  68          2HB       CYS  68  11.812   3.069  -6.124
  544    HG   CYS  68           HG       CYS  68  14.201   1.817  -6.568
  545    H    ASP  69           H        ASP  69  10.296   5.932  -7.269
  546    HA   ASP  69           HA       ASP  69  10.362   7.839  -5.037
  547   1HB   ASP  69          1HB       ASP  69   9.307   8.280  -7.318
  548   2HB   ASP  69          2HB       ASP  69   8.007   7.195  -6.824
  549    H    PHE  70           H        PHE  70   7.929   7.890  -3.936
  550    HA   PHE  70           HA       PHE  70   7.888   5.493  -2.275
  551   1HB   PHE  70          1HB       PHE  70   7.340   7.877  -1.500
  552   2HB   PHE  70          2HB       PHE  70   5.818   7.714  -2.371
  553    HD1  PHE  70           HD1      PHE  70   4.319   5.668  -1.779
  554    HD2  PHE  70           HD2      PHE  70   7.529   7.079   0.705
  555    HE1  PHE  70           HE1      PHE  70   3.331   4.495   0.165
  556    HE2  PHE  70           HE2      PHE  70   6.531   5.913   2.650
  557    HZ   PHE  70           HZ       PHE  70   4.435   4.618   2.381
  558    H    GLN  71           H        GLN  71   5.975   6.744  -4.965
  559    HA   GLN  71           HA       GLN  71   3.783   4.929  -4.748
  560   1HB   GLN  71          1HB       GLN  71   5.079   6.205  -7.174
  561   2HB   GLN  71          2HB       GLN  71   3.571   5.292  -7.240
  562   1HG   GLN  71          1HG       GLN  71   3.916   7.605  -5.325
  563   2HG   GLN  71          2HG       GLN  71   3.407   7.867  -6.992
  564   1HE2  GLN  71          2HE2      GLN  71   1.193   7.664  -7.390
  565   2HE2  GLN  71          1HE2      GLN  71   0.087   6.908  -6.347
  566    H    GLU  72           H        GLU  72   6.998   4.576  -6.210
  567    HA   GLU  72           HA       GLU  72   6.438   1.953  -7.325
  568   1HB   GLU  72          1HB       GLU  72   9.041   3.391  -6.724
  569   2HB   GLU  72          2HB       GLU  72   8.948   1.832  -7.545
  570   1HG   GLU  72          1HG       GLU  72   7.421   2.921  -9.243
  571   2HG   GLU  72          2HG       GLU  72   7.797   4.470  -8.489
  572    H    PHE  73           H        PHE  73   7.423   3.121  -4.209
  573    HA   PHE  73           HA       PHE  73   8.365   0.497  -3.217
  574   1HB   PHE  73          1HB       PHE  73   9.336   2.395  -2.110
  575   2HB   PHE  73          2HB       PHE  73   7.770   3.178  -1.932
  576    HD1  PHE  73           HD1      PHE  73   9.082  -0.266  -1.144
  577    HD2  PHE  73           HD2      PHE  73   7.116   3.269   0.312
  578    HE1  PHE  73           HE1      PHE  73   8.804  -1.332   1.075
  579    HE2  PHE  73           HE2      PHE  73   6.841   2.199   2.531
  580    HZ   PHE  73           HZ       PHE  73   7.684  -0.101   2.912
  581    H    MET  74           H        MET  74   5.272   2.286  -2.989
  582    HA   MET  74           HA       MET  74   4.169   0.233  -1.276
  583   1HB   MET  74          1HB       MET  74   3.231   2.664  -2.072
  584   2HB   MET  74          2HB       MET  74   2.329   1.639  -3.184
  585   1HG   MET  74          1HG       MET  74   2.279   1.631  -0.163
  586   2HG   MET  74          2HG       MET  74   0.928   1.820  -1.279
  587   1HE   MET  74          1HE       MET  74   1.296  -0.002   1.249
  588   2HE   MET  74          2HE       MET  74   1.473  -1.739   0.959
  589   3HE   MET  74          3HE       MET  74   2.886  -0.686   0.923
  590    H    ALA  75           H        ALA  75   4.043   0.646  -4.869
  591    HA   ALA  75           HA       ALA  75   2.575  -1.693  -5.455
  592   1HB   ALA  75          1HB       ALA  75   3.447   0.089  -7.066
  593   2HB   ALA  75          2HB       ALA  75   4.991  -0.760  -7.009
  594   3HB   ALA  75          3HB       ALA  75   3.556  -1.582  -7.621
  595    H    PHE  76           H        PHE  76   6.105  -1.475  -4.801
  596    HA   PHE  76           HA       PHE  76   6.442  -4.303  -5.311
  597   1HB   PHE  76          1HB       PHE  76   8.161  -2.237  -3.934
  598   2HB   PHE  76          2HB       PHE  76   8.615  -3.939  -3.909
  599    HD1  PHE  76           HD1      PHE  76   8.226  -5.093  -6.423
  600    HD2  PHE  76           HD2      PHE  76   9.239  -0.995  -5.592
  601    HE1  PHE  76           HE1      PHE  76   9.164  -4.857  -8.696
  602    HE2  PHE  76           HE2      PHE  76  10.179  -0.770  -7.870
  603    HZ   PHE  76           HZ       PHE  76  10.143  -2.700  -9.423
  604    H    VAL  77           H        VAL  77   5.609  -2.437  -2.457
  605    HA   VAL  77           HA       VAL  77   6.034  -4.544  -0.545
  606    HB   VAL  77           HB       VAL  77   4.185  -2.142  -0.525
  607   1HG1  VAL  77          1HG1      VAL  77   4.715  -4.250   1.579
  608   2HG1  VAL  77          2HG1      VAL  77   4.135  -2.637   1.995
  609   3HG1  VAL  77          3HG1      VAL  77   3.158  -3.689   0.971
  610   1HG2  VAL  77          1HG2      VAL  77   6.770  -1.940  -0.454
  611   2HG2  VAL  77          2HG2      VAL  77   5.855  -1.108   0.803
  612   3HG2  VAL  77          3HG2      VAL  77   6.648  -2.643   1.157
  613    H    SER  78           H        SER  78   3.330  -3.734  -2.679
  614    HA   SER  78           HA       SER  78   1.477  -5.600  -1.473
  615   1HB   SER  78          1HB       SER  78   0.014  -4.999  -3.188
  616   2HB   SER  78          2HB       SER  78   1.068  -3.588  -3.136
  617    HG   SER  78           HG       SER  78   1.139  -5.796  -4.911
  618    H    MET  79           H        MET  79   3.379  -5.771  -4.519
  619    HA   MET  79           HA       MET  79   2.699  -8.351  -5.306
  620   1HB   MET  79          1HB       MET  79   5.425  -7.039  -5.475
  621   2HB   MET  79          2HB       MET  79   4.916  -8.443  -6.413
  622   1HG   MET  79          1HG       MET  79   2.946  -6.975  -7.202
  623   2HG   MET  79          2HG       MET  79   3.871  -5.616  -6.563
  624   1HE   MET  79          1HE       MET  79   5.663  -4.450  -7.699
  625   2HE   MET  79          2HE       MET  79   5.854  -4.609  -9.443
  626   3HE   MET  79          3HE       MET  79   4.252  -4.329  -8.747
  627    H    VAL  80           H        VAL  80   5.129  -7.424  -2.881
  628    HA   VAL  80           HA       VAL  80   6.040 -10.153  -2.494
  629    HB   VAL  80           HB       VAL  80   6.327  -7.691  -0.742
  630   1HG1  VAL  80          1HG1      VAL  80   7.521 -10.465  -0.576
  631   2HG1  VAL  80          2HG1      VAL  80   8.259  -9.071   0.212
  632   3HG1  VAL  80          3HG1      VAL  80   6.637  -9.588   0.673
  633   1HG2  VAL  80          1HG2      VAL  80   7.402  -7.551  -2.982
  634   2HG2  VAL  80          2HG2      VAL  80   8.595  -7.608  -1.684
  635   3HG2  VAL  80          3HG2      VAL  80   8.266  -9.051  -2.643
  636    H    THR  81           H        THR  81   3.932  -7.970  -0.582
  637    HA   THR  81           HA       THR  81   3.272  -9.911   1.413
  638    HB   THR  81           HB       THR  81   1.518  -7.644   0.420
  639    HG1  THR  81           HG1      THR  81   3.425  -7.613   2.510
  640   1HG2  THR  81          1HG2      THR  81   1.695  -9.145   3.045
  641   2HG2  THR  81          2HG2      THR  81   0.726  -7.693   2.795
  642   3HG2  THR  81          3HG2      THR  81   0.349  -9.168   1.905
  643    H    THR  82           H        THR  82   1.757  -9.072  -1.689
  644    HA   THR  82           HA       THR  82  -0.454 -10.897  -1.419
  645    HB   THR  82           HB       THR  82  -0.543 -10.662  -3.959
  646    HG1  THR  82           HG1      THR  82   0.853  -9.085  -4.801
  647   1HG2  THR  82          1HG2      THR  82  -1.777  -9.188  -2.375
  648   2HG2  THR  82          2HG2      THR  82  -0.391  -8.098  -2.351
  649   3HG2  THR  82          3HG2      THR  82  -1.294  -8.343  -3.846
  650    H    ALA  83           H        ALA  83   2.895 -11.325  -2.207
  651    HA   ALA  83           HA       ALA  83   2.626 -13.781  -3.709
  652   1HB   ALA  83          1HB       ALA  83   4.697 -12.291  -3.594
  653   2HB   ALA  83          2HB       ALA  83   4.991 -12.980  -1.997
  654   3HB   ALA  83          3HB       ALA  83   4.994 -14.021  -3.420
  655    H    CYS  84           H        CYS  84   2.391 -12.969  -0.366
  656    HA   CYS  84           HA       CYS  84   3.072 -15.575   0.700
  657   1HB   CYS  84          1HB       CYS  84   2.292 -14.751   2.788
  658   2HB   CYS  84          2HB       CYS  84   2.967 -13.342   1.974
  659    HG   CYS  84           HG       CYS  84  -0.115 -13.909   2.025
  660    H    HIS  85           H        HIS  85   1.582 -17.182   1.491
  661    HA   HIS  85           HA       HIS  85  -0.415 -18.062  -0.202
  662   1HB   HIS  85          1HB       HIS  85  -0.610 -18.315   2.810
  663   2HB   HIS  85          2HB       HIS  85  -1.249 -19.427   1.600
  664    HD1  HIS  85           HD1      HIS  85   2.195 -17.930   2.349
  665    HD2  HIS  85           HD2      HIS  85   0.444 -21.572   1.322
  666    HE1  HIS  85           HE1      HIS  85   4.077 -19.621   2.225
  667    H    GLU  86           H        GLU  86  -2.778 -17.973  -0.101
  668    HA   GLU  86           HA       GLU  86  -3.888 -15.402  -0.012
  669   1HB   GLU  86          1HB       GLU  86  -5.167 -18.110   0.432
  670   2HB   GLU  86          2HB       GLU  86  -6.105 -16.621   0.319
  671   1HG   GLU  86          1HG       GLU  86  -5.991 -17.706  -1.877
  672   2HG   GLU  86          2HG       GLU  86  -5.103 -16.182  -1.911
  673    H    PHE  87           H        PHE  87  -3.546 -14.130   1.790
  674    HA   PHE  87           HA       PHE  87  -3.489 -15.070   4.474
  675   1HB   PHE  87          1HB       PHE  87  -3.708 -12.705   5.120
  676   2HB   PHE  87          2HB       PHE  87  -2.551 -12.895   3.805
  677    HD1  PHE  87           HD1      PHE  87  -6.030 -11.891   4.633
  678    HD2  PHE  87           HD2      PHE  87  -2.941 -11.930   1.649
  679    HE1  PHE  87           HE1      PHE  87  -7.346 -10.308   3.249
  680    HE2  PHE  87           HE2      PHE  87  -4.258 -10.350   0.264
  681    HZ   PHE  87           HZ       PHE  87  -6.459  -9.537   1.066
  682    H    PHE  88           H        PHE  88  -6.177 -14.327   2.384
  683    HA   PHE  88           HA       PHE  88  -8.215 -13.725   4.238
  684   1HB   PHE  88          1HB       PHE  88  -8.481 -15.603   1.870
  685   2HB   PHE  88          2HB       PHE  88  -9.779 -14.694   2.642
  686    HD1  PHE  88           HD1      PHE  88  -9.301 -12.067   2.846
  687    HD2  PHE  88           HD2      PHE  88  -7.521 -14.685  -0.059
  688    HE1  PHE  88           HE1      PHE  88  -8.837 -10.120   1.374
  689    HE2  PHE  88           HE2      PHE  88  -7.059 -12.741  -1.529
  690    HZ   PHE  88           HZ       PHE  88  -7.718 -10.461  -0.812
  691    H    GLU  89           H        GLU  89  -6.846 -16.884   3.408
  692    HA   GLU  89           HA       GLU  89  -8.514 -18.145   5.527
  693   1HB   GLU  89          1HB       GLU  89  -6.808 -19.296   3.306
  694   2HB   GLU  89          2HB       GLU  89  -7.562 -20.283   4.559
  695   1HG   GLU  89          1HG       GLU  89  -9.042 -20.259   2.644
  696   2HG   GLU  89          2HG       GLU  89  -9.780 -19.281   3.913
  697    H    HIS  90           H        HIS  90  -6.783 -16.586   6.788
  698    HA   HIS  90           HA       HIS  90  -4.132 -17.554   7.186
  699   1HB   HIS  90          1HB       HIS  90  -4.965 -15.349   8.006
  700   2HB   HIS  90          2HB       HIS  90  -5.929 -16.193   9.218
  701    HD1  HIS  90           HD1      HIS  90  -3.482 -18.382   9.581
  702    HD2  HIS  90           HD2      HIS  90  -3.337 -14.253  10.134
  703    HE1  HIS  90           HE1      HIS  90  -1.529 -17.936  11.125
  704    H    GLU  91           H        GLU  91  -4.238 -19.858   7.323
  705    HA   GLU  91           HA       GLU  91  -4.759 -20.857  10.024
  706   1HB   GLU  91          1HB       GLU  91  -7.015 -20.949   8.934
  707   2HB   GLU  91          2HB       GLU  91  -6.333 -22.015   7.705
  708   1HG   GLU  91          1HG       GLU  91  -5.712 -23.644   9.441
  709   2HG   GLU  91          2HG       GLU  91  -6.364 -22.577  10.686
  710   1H    MET   0          1H        MET   0   9.547  -6.935  15.166
  711   2H    MET   0          2H        MET   0   9.228  -7.883  16.539
  712   3H    MET   0          3H        MET   0   8.943  -8.514  14.991
  713    HA   MET   0           HA       MET   0   6.994  -7.433  14.727
  714   1HB   MET   0          1HB       MET   0   7.430  -7.528  17.722
  715   2HB   MET   0          2HB       MET   0   5.872  -7.148  16.988
  716   1HG   MET   0          1HG       MET   0   5.928  -9.525  17.484
  717   2HG   MET   0          2HG       MET   0   5.998  -9.316  15.735
  718   1HE   MET   0          1HE       MET   0   7.034 -11.448  18.264
  719   2HE   MET   0          2HE       MET   0   6.736 -12.042  16.633
  720   3HE   MET   0          3HE       MET   0   8.302 -12.322  17.407
  721    H    SER   1           H        SER   1   8.706  -5.470  14.065
  722    HA   SER   1           HA       SER   1   8.730  -3.153  15.725
  723   1HB   SER   1          1HB       SER   1   9.316  -1.921  13.702
  724   2HB   SER   1          2HB       SER   1  10.153  -3.471  13.685
  725    HG   SER   1           HG       SER   1   7.608  -3.352  12.553
  726    H    GLU   2           H        GLU   2   7.485  -1.092  15.198
  727    HA   GLU   2           HA       GLU   2   4.699  -1.512  15.483
  728   1HB   GLU   2          1HB       GLU   2   5.882   0.602  16.076
  729   2HB   GLU   2          2HB       GLU   2   6.068   0.949  14.356
  730   1HG   GLU   2          1HG       GLU   2   3.654   1.014  14.057
  731   2HG   GLU   2          2HG       GLU   2   3.401   0.517  15.731
  732    H    LEU   3           H        LEU   3   6.666  -1.004  12.587
  733    HA   LEU   3           HA       LEU   3   4.568  -0.579  10.730
  734   1HB   LEU   3          1HB       LEU   3   6.865  -0.235  10.057
  735   2HB   LEU   3          2HB       LEU   3   7.270  -1.914  10.397
  736    HG   LEU   3           HG       LEU   3   5.888  -2.688   8.565
  737   1HD1  LEU   3          1HD1      LEU   3   4.969   0.189   8.503
  738   2HD1  LEU   3          2HD1      LEU   3   4.814  -0.846   7.083
  739   3HD1  LEU   3          3HD1      LEU   3   3.990  -1.276   8.581
  740   1HD2  LEU   3          1HD2      LEU   3   8.190  -1.743   8.104
  741   2HD2  LEU   3          2HD2      LEU   3   7.106  -1.754   6.713
  742   3HD2  LEU   3          3HD2      LEU   3   7.400  -0.252   7.591
  743    H    GLU   4           H        GLU   4   6.207  -3.669  11.548
  744    HA   GLU   4           HA       GLU   4   4.569  -5.344   9.984
  745   1HB   GLU   4          1HB       GLU   4   5.970  -5.842  12.623
  746   2HB   GLU   4          2HB       GLU   4   5.149  -7.116  11.720
  747   1HG   GLU   4          1HG       GLU   4   6.573  -6.601   9.746
  748   2HG   GLU   4          2HG       GLU   4   7.431  -5.394  10.706
  749    H    LYS   5           H        LYS   5   4.153  -4.316  13.359
  750    HA   LYS   5           HA       LYS   5   1.830  -5.668  14.087
  751   1HB   LYS   5          1HB       LYS   5   3.172  -4.030  15.469
  752   2HB   LYS   5          2HB       LYS   5   2.303  -2.736  14.643
  753   1HG   LYS   5          1HG       LYS   5   0.180  -3.535  15.472
  754   2HG   LYS   5          2HG       LYS   5   0.926  -4.994  16.124
  755   1HD   LYS   5          1HD       LYS   5   2.284  -3.593  17.658
  756   2HD   LYS   5          2HD       LYS   5   1.469  -2.155  17.040
  757   1HE   LYS   5          1HE       LYS   5   0.361  -2.830  19.090
  758   2HE   LYS   5          2HE       LYS   5  -0.719  -3.177  17.739
  759   1HZ   LYS   5          1HZ       LYS   5   0.533  -5.465  17.825
  760   2HZ   LYS   5          2HZ       LYS   5   0.779  -5.022  19.447
  761   3HZ   LYS   5          3HZ       LYS   5  -0.798  -5.155  18.830
  762    H    ALA   6           H        ALA   6   2.127  -2.667  12.217
  763    HA   ALA   6           HA       ALA   6  -0.755  -2.397  11.816
  764   1HB   ALA   6          1HB       ALA   6   1.709  -0.888  11.037
  765   2HB   ALA   6          2HB       ALA   6   0.262  -0.627  10.070
  766   3HB   ALA   6          3HB       ALA   6   0.236  -0.296  11.801
  767    H    MET   7           H        MET   7   1.905  -3.835   9.994
  768    HA   MET   7           HA       MET   7   0.615  -3.886   7.455
  769   1HB   MET   7          1HB       MET   7   3.032  -4.724   8.287
  770   2HB   MET   7          2HB       MET   7   2.216  -6.284   8.310
  771   1HG   MET   7          1HG       MET   7   2.634  -4.425   5.963
  772   2HG   MET   7          2HG       MET   7   3.136  -6.107   6.125
  773   1HE   MET   7          1HE       MET   7   1.944  -5.225   3.634
  774   2HE   MET   7          2HE       MET   7   0.210  -5.370   3.363
  775   3HE   MET   7          3HE       MET   7   0.844  -3.974   4.231
  776    H    VAL   8           H        VAL   8   0.403  -6.077  10.236
  777    HA   VAL   8           HA       VAL   8  -1.420  -7.963   9.005
  778    HB   VAL   8           HB       VAL   8  -1.193  -7.388  11.962
  779   1HG1  VAL   8          1HG1      VAL   8  -1.715  -9.892  10.326
  780   2HG1  VAL   8          2HG1      VAL   8  -1.604  -9.836  12.086
  781   3HG1  VAL   8          3HG1      VAL   8  -2.916  -8.996  11.258
  782   1HG2  VAL   8          1HG2      VAL   8   0.700  -8.866  10.116
  783   2HG2  VAL   8          2HG2      VAL   8   1.084  -7.561  11.235
  784   3HG2  VAL   8          3HG2      VAL   8   0.656  -9.152  11.856
  785    H    ALA   9           H        ALA   9  -1.835  -4.951  10.819
  786    HA   ALA   9           HA       ALA   9  -4.619  -5.151  11.391
  787   1HB   ALA   9          1HB       ALA   9  -2.855  -2.760  10.839
  788   2HB   ALA   9          2HB       ALA   9  -4.515  -2.641  11.420
  789   3HB   ALA   9          3HB       ALA   9  -3.288  -3.429  12.412
  790    H    LEU  10           H        LEU  10  -2.948  -3.569   8.656
  791    HA   LEU  10           HA       LEU  10  -5.143  -2.632   7.206
  792   1HB   LEU  10          1HB       LEU  10  -2.382  -3.534   6.518
  793   2HB   LEU  10          2HB       LEU  10  -3.502  -3.330   5.175
  794    HG   LEU  10           HG       LEU  10  -3.998  -1.010   6.033
  795   1HD1  LEU  10          1HD1      LEU  10  -3.239  -1.467   8.380
  796   2HD1  LEU  10          2HD1      LEU  10  -1.579  -1.527   7.788
  797   3HD1  LEU  10          3HD1      LEU  10  -2.502  -0.029   7.676
  798   1HD2  LEU  10          1HD2      LEU  10  -2.316  -1.539   4.230
  799   2HD2  LEU  10          2HD2      LEU  10  -1.979  -0.050   5.113
  800   3HD2  LEU  10          3HD2      LEU  10  -1.063  -1.514   5.471
  801    H    ILE  11           H        ILE  11  -3.431  -5.699   6.668
  802    HA   ILE  11           HA       ILE  11  -5.217  -6.805   4.785
  803    HB   ILE  11           HB       ILE  11  -3.572  -8.309   6.837
  804   1HG1  ILE  11          1HG1      ILE  11  -2.774  -7.512   4.025
  805   2HG1  ILE  11          2HG1      ILE  11  -2.339  -6.556   5.441
  806   1HG2  ILE  11          1HG2      ILE  11  -4.724  -9.051   4.133
  807   2HG2  ILE  11          2HG2      ILE  11  -3.534 -10.028   4.993
  808   3HG2  ILE  11          3HG2      ILE  11  -5.132  -9.766   5.693
  809   1HD1  ILE  11          1HD1      ILE  11  -1.698  -9.502   5.167
  810   2HD1  ILE  11          2HD1      ILE  11  -0.576  -8.219   4.715
  811   3HD1  ILE  11          3HD1      ILE  11  -1.096  -8.385   6.392
  812    H    ASP  12           H        ASP  12  -5.260  -6.989   8.351
  813    HA   ASP  12           HA       ASP  12  -7.404  -8.871   8.397
  814   1HB   ASP  12          1HB       ASP  12  -6.459  -6.916  10.518
  815   2HB   ASP  12          2HB       ASP  12  -7.641  -8.192  10.811
  816    H    VAL  13           H        VAL  13  -7.382  -5.286   8.396
  817    HA   VAL  13           HA       VAL  13 -10.242  -5.162   8.936
  818    HB   VAL  13           HB       VAL  13  -8.350  -3.104   7.741
  819   1HG1  VAL  13          1HG1      VAL  13 -11.259  -2.923   8.564
  820   2HG1  VAL  13          2HG1      VAL  13 -10.227  -1.506   8.378
  821   3HG1  VAL  13          3HG1      VAL  13 -10.560  -2.542   6.990
  822   1HG2  VAL  13          1HG2      VAL  13  -9.455  -3.614  10.512
  823   2HG2  VAL  13          2HG2      VAL  13  -7.765  -3.508  10.020
  824   3HG2  VAL  13          3HG2      VAL  13  -8.768  -2.058  10.049
  825    H    PHE  14           H        PHE  14  -8.323  -5.366   5.978
  826    HA   PHE  14           HA       PHE  14 -10.474  -4.813   4.161
  827   1HB   PHE  14          1HB       PHE  14  -8.135  -5.015   3.391
  828   2HB   PHE  14          2HB       PHE  14  -8.136  -6.724   3.827
  829    HD1  PHE  14           HD1      PHE  14  -9.710  -8.308   2.650
  830    HD2  PHE  14           HD2      PHE  14  -9.122  -4.255   1.352
  831    HE1  PHE  14           HE1      PHE  14 -10.703  -8.870   0.444
  832    HE2  PHE  14           HE2      PHE  14 -10.115  -4.817  -0.850
  833    HZ   PHE  14           HZ       PHE  14 -10.905  -7.123  -1.303
  834    H    HIS  15           H        HIS  15  -9.542  -7.672   5.989
  835    HA   HIS  15           HA       HIS  15 -11.432  -9.437   4.665
  836   1HB   HIS  15          1HB       HIS  15  -9.381 -10.227   5.881
  837   2HB   HIS  15          2HB       HIS  15 -10.152  -9.754   7.395
  838    HD1  HIS  15           HD1      HIS  15 -11.413 -11.593   8.495
  839    HD2  HIS  15           HD2      HIS  15 -11.252 -12.119   4.363
  840    HE1  HIS  15           HE1      HIS  15 -12.596 -13.778   8.004
  841    H    GLN  16           H        GLN  16 -11.512  -7.280   7.429
  842    HA   GLN  16           HA       GLN  16 -13.775  -8.250   8.788
  843   1HB   GLN  16          1HB       GLN  16 -12.264  -6.333   9.493
  844   2HB   GLN  16          2HB       GLN  16 -13.147  -5.314   8.358
  845   1HG   GLN  16          1HG       GLN  16 -14.563  -6.903  10.507
  846   2HG   GLN  16          2HG       GLN  16 -13.946  -5.279  10.800
  847   1HE2  GLN  16          2HE2      GLN  16 -14.572  -3.795   8.651
  848   2HE2  GLN  16          1HE2      GLN  16 -16.228  -3.854   8.284
  849    H    TYR  17           H        TYR  17 -13.664  -5.989   6.018
  850    HA   TYR  17           HA       TYR  17 -16.534  -5.702   5.885
  851   1HB   TYR  17          1HB       TYR  17 -14.263  -5.134   3.976
  852   2HB   TYR  17          2HB       TYR  17 -15.939  -4.941   3.465
  853    HD1  TYR  17           HD1      TYR  17 -13.782  -4.082   6.425
  854    HD2  TYR  17           HD2      TYR  17 -16.866  -2.809   3.716
  855    HE1  TYR  17           HE1      TYR  17 -13.856  -1.871   7.546
  856    HE2  TYR  17           HE2      TYR  17 -16.938  -0.600   4.837
  857    HH   TYR  17           HH       TYR  17 -15.200   0.012   7.807
  858    H    SER  18           H        SER  18 -14.185  -7.765   4.180
  859    HA   SER  18           HA       SER  18 -16.416  -9.200   2.834
  860   1HB   SER  18          1HB       SER  18 -14.635 -10.286   1.539
  861   2HB   SER  18          2HB       SER  18 -14.452  -8.535   1.487
  862    HG   SER  18           HG       SER  18 -13.194  -9.792   3.598
  863    H    GLY  19           H        GLY  19 -16.808  -9.869   5.361
  864   1HA   GLY  19          1HA       GLY  19 -15.378 -12.475   5.791
  865   2HA   GLY  19          2HA       GLY  19 -15.986 -11.466   7.109
  866    H    ARG  20           H        ARG  20 -18.240 -10.933   4.929
  867    HA   ARG  20           HA       ARG  20 -20.240 -12.724   6.074
  868   1HB   ARG  20          1HB       ARG  20 -21.703 -11.797   4.331
  869   2HB   ARG  20          2HB       ARG  20 -20.815 -10.497   5.128
  870   1HG   ARG  20          1HG       ARG  20 -19.103 -10.649   3.274
  871   2HG   ARG  20          2HG       ARG  20 -20.197 -11.756   2.444
  872   1HD   ARG  20          1HD       ARG  20 -21.010  -8.982   3.350
  873   2HD   ARG  20          2HD       ARG  20 -20.411  -9.338   1.730
  874    HE   ARG  20           HE       ARG  20 -22.620 -11.069   2.473
  875   1HH1  ARG  20          1HH1      ARG  20 -21.502  -8.690   0.386
  876   2HH1  ARG  20          2HH1      ARG  20 -23.067  -8.084  -0.046
  877   1HH2  ARG  20          1HH2      ARG  20 -24.745  -9.978   2.324
  878   2HH2  ARG  20          2HH2      ARG  20 -24.902  -8.813   1.052
  879    H    GLU  21           H        GLU  21 -18.171 -12.913   3.195
  880    HA   GLU  21           HA       GLU  21 -18.995 -15.754   3.027
  881   1HB   GLU  21          1HB       GLU  21 -19.361 -13.768   0.767
  882   2HB   GLU  21          2HB       GLU  21 -19.310 -15.512   0.511
  883   1HG   GLU  21          1HG       GLU  21 -21.182 -15.743   2.176
  884   2HG   GLU  21          2HG       GLU  21 -21.296 -13.983   2.212
  885    H    GLY  22           H        GLY  22 -16.977 -13.183   1.567
  886   1HA   GLY  22          1HA       GLY  22 -14.789 -13.315   0.707
  887   2HA   GLY  22          2HA       GLY  22 -14.506 -14.424   2.041
  888    H    ASP  23           H        ASP  23 -16.998 -15.511   0.013
  889    HA   ASP  23           HA       ASP  23 -15.825 -17.945  -0.686
  890   1HB   ASP  23          1HB       ASP  23 -18.215 -17.400  -1.086
  891   2HB   ASP  23          2HB       ASP  23 -17.739 -16.329  -2.404
  892    H    LYS  24           H        LYS  24 -16.024 -15.105  -2.866
  893    HA   LYS  24           HA       LYS  24 -13.783 -16.202  -4.468
  894   1HB   LYS  24          1HB       LYS  24 -14.244 -14.301  -5.973
  895   2HB   LYS  24          2HB       LYS  24 -15.720 -15.208  -5.644
  896   1HG   LYS  24          1HG       LYS  24 -16.152 -13.535  -3.753
  897   2HG   LYS  24          2HG       LYS  24 -14.865 -12.559  -4.463
  898   1HD   LYS  24          1HD       LYS  24 -16.063 -12.410  -6.570
  899   2HD   LYS  24          2HD       LYS  24 -17.302 -13.522  -5.987
  900   1HE   LYS  24          1HE       LYS  24 -16.694 -10.917  -4.582
  901   2HE   LYS  24          2HE       LYS  24 -17.883 -11.031  -5.879
  902   1HZ   LYS  24          1HZ       LYS  24 -17.984 -12.898  -3.604
  903   2HZ   LYS  24          2HZ       LYS  24 -18.642 -11.342  -3.455
  904   3HZ   LYS  24          3HZ       LYS  24 -19.236 -12.403  -4.641
  905    H    HIS  25           H        HIS  25 -12.187 -14.314  -5.152
  906    HA   HIS  25           HA       HIS  25 -11.349 -12.797  -2.695
  907   1HB   HIS  25          1HB       HIS  25  -9.028 -13.188  -3.346
  908   2HB   HIS  25          2HB       HIS  25  -9.848 -14.746  -3.241
  909    HD1  HIS  25           HD1      HIS  25  -7.860 -12.718  -5.510
  910    HD2  HIS  25           HD2      HIS  25 -10.775 -15.666  -5.946
  911    HE1  HIS  25           HE1      HIS  25  -7.690 -13.546  -7.897
  912    H    LYS  26           H        LYS  26 -13.097 -11.697  -4.518
  913    HA   LYS  26           HA       LYS  26 -11.376  -9.705  -5.928
  914   1HB   LYS  26          1HB       LYS  26 -13.977 -10.743  -7.054
  915   2HB   LYS  26          2HB       LYS  26 -12.739  -9.786  -7.871
  916   1HG   LYS  26          1HG       LYS  26 -11.139 -11.718  -7.481
  917   2HG   LYS  26          2HG       LYS  26 -12.532 -12.666  -6.960
  918   1HD   LYS  26          1HD       LYS  26 -13.615 -12.315  -9.132
  919   2HD   LYS  26          2HD       LYS  26 -12.265 -11.309  -9.657
  920   1HE   LYS  26          1HE       LYS  26 -12.067 -13.630 -10.514
  921   2HE   LYS  26          2HE       LYS  26 -10.731 -13.211  -9.441
  922   1HZ   LYS  26          1HZ       LYS  26 -13.169 -14.717  -8.660
  923   2HZ   LYS  26          2HZ       LYS  26 -11.635 -15.391  -8.922
  924   3HZ   LYS  26          3HZ       LYS  26 -11.879 -14.316  -7.630
  925    H    LEU  27           H        LEU  27 -12.230  -7.582  -5.944
  926    HA   LEU  27           HA       LEU  27 -14.708  -7.133  -4.299
  927   1HB   LEU  27          1HB       LEU  27 -12.512  -6.483  -3.191
  928   2HB   LEU  27          2HB       LEU  27 -12.307  -5.297  -4.476
  929    HG   LEU  27           HG       LEU  27 -14.629  -4.411  -3.836
  930   1HD1  LEU  27          1HD1      LEU  27 -14.099  -6.316  -1.550
  931   2HD1  LEU  27          2HD1      LEU  27 -15.058  -4.860  -1.297
  932   3HD1  LEU  27          3HD1      LEU  27 -15.588  -6.069  -2.459
  933   1HD2  LEU  27          1HD2      LEU  27 -12.332  -4.220  -1.862
  934   2HD2  LEU  27          2HD2      LEU  27 -12.560  -3.221  -3.298
  935   3HD2  LEU  27          3HD2      LEU  27 -13.686  -3.093  -1.947
  936    H    LYS  28           H        LYS  28 -16.169  -5.605  -5.158
  937    HA   LYS  28           HA       LYS  28 -15.664  -4.878  -7.976
  938   1HB   LYS  28          1HB       LYS  28 -18.155  -4.348  -6.328
  939   2HB   LYS  28          2HB       LYS  28 -18.018  -4.337  -8.086
  940   1HG   LYS  28          1HG       LYS  28 -17.353  -6.764  -7.976
  941   2HG   LYS  28          2HG       LYS  28 -17.727  -6.731  -6.253
  942   1HD   LYS  28          1HD       LYS  28 -20.041  -5.984  -6.802
  943   2HD   LYS  28          2HD       LYS  28 -19.656  -6.138  -8.516
  944   1HE   LYS  28          1HE       LYS  28 -20.789  -8.164  -7.757
  945   2HE   LYS  28          2HE       LYS  28 -19.109  -8.540  -8.143
  946   1HZ   LYS  28          1HZ       LYS  28 -19.553  -7.698  -5.420
  947   2HZ   LYS  28          2HZ       LYS  28 -20.319  -9.159  -5.828
  948   3HZ   LYS  28          3HZ       LYS  28 -18.639  -8.994  -6.020
  949    H    LYS  29           H        LYS  29 -15.913  -2.634  -8.717
  950    HA   LYS  29           HA       LYS  29 -14.564  -0.703  -7.126
  951   1HB   LYS  29          1HB       LYS  29 -15.660   0.933  -8.827
  952   2HB   LYS  29          2HB       LYS  29 -14.548  -0.288  -9.440
  953   1HG   LYS  29          1HG       LYS  29 -16.224  -1.524 -10.461
  954   2HG   LYS  29          2HG       LYS  29 -17.439  -1.067  -9.276
  955   1HD   LYS  29          1HD       LYS  29 -17.456   1.243 -10.263
  956   2HD   LYS  29          2HD       LYS  29 -16.375   0.658 -11.528
  957   1HE   LYS  29          1HE       LYS  29 -19.080  -0.559 -10.909
  958   2HE   LYS  29          2HE       LYS  29 -18.798   0.624 -12.186
  959   1HZ   LYS  29          1HZ       LYS  29 -17.054  -0.956 -13.030
  960   2HZ   LYS  29          2HZ       LYS  29 -17.682  -2.109 -11.957
  961   3HZ   LYS  29          3HZ       LYS  29 -18.662  -1.479 -13.194
  962    H    SER  30           H        SER  30 -18.030  -1.259  -7.649
  963    HA   SER  30           HA       SER  30 -19.050   1.027  -6.361
  964   1HB   SER  30          1HB       SER  30 -21.117  -0.128  -6.246
  965   2HB   SER  30          2HB       SER  30 -20.303  -0.798  -7.657
  966    HG   SER  30           HG       SER  30 -19.721  -2.025  -5.253
  967    H    GLU  31           H        GLU  31 -18.024  -2.071  -4.917
  968    HA   GLU  31           HA       GLU  31 -18.870  -1.122  -2.280
  969   1HB   GLU  31          1HB       GLU  31 -17.229  -3.588  -2.993
  970   2HB   GLU  31          2HB       GLU  31 -17.919  -3.249  -1.406
  971   1HG   GLU  31          1HG       GLU  31 -19.533  -3.534  -3.957
  972   2HG   GLU  31          2HG       GLU  31 -19.333  -4.804  -2.749
  973    H    LEU  32           H        LEU  32 -15.900  -1.386  -4.135
  974    HA   LEU  32           HA       LEU  32 -14.056  -0.782  -2.028
  975   1HB   LEU  32          1HB       LEU  32 -13.626  -1.474  -4.542
  976   2HB   LEU  32          2HB       LEU  32 -13.699   0.259  -4.845
  977    HG   LEU  32           HG       LEU  32 -11.859  -1.052  -2.818
  978   1HD1  LEU  32          1HD1      LEU  32 -11.440  -0.181  -5.683
  979   2HD1  LEU  32          2HD1      LEU  32 -10.098  -0.346  -4.551
  980   3HD1  LEU  32          3HD1      LEU  32 -11.087  -1.749  -4.957
  981   1HD2  LEU  32          1HD2      LEU  32 -12.377   1.783  -3.685
  982   2HD2  LEU  32          2HD2      LEU  32 -12.022   1.145  -2.081
  983   3HD2  LEU  32          3HD2      LEU  32 -10.728   1.328  -3.258
  984    H    LYS  33           H        LYS  33 -15.878   1.394  -4.242
  985    HA   LYS  33           HA       LYS  33 -14.809   3.794  -3.298
  986   1HB   LYS  33          1HB       LYS  33 -16.464   3.608  -5.163
  987   2HB   LYS  33          2HB       LYS  33 -17.729   3.317  -3.968
  988   1HG   LYS  33          1HG       LYS  33 -17.442   5.490  -3.000
  989   2HG   LYS  33          2HG       LYS  33 -15.956   5.768  -3.909
  990   1HD   LYS  33          1HD       LYS  33 -17.216   5.764  -6.014
  991   2HD   LYS  33          2HD       LYS  33 -18.708   5.427  -5.135
  992   1HE   LYS  33          1HE       LYS  33 -18.253   7.564  -3.813
  993   2HE   LYS  33          2HE       LYS  33 -17.010   7.926  -5.010
  994   1HZ   LYS  33          1HZ       LYS  33 -19.071   7.298  -6.580
  995   2HZ   LYS  33          2HZ       LYS  33 -19.895   7.983  -5.262
  996   3HZ   LYS  33          3HZ       LYS  33 -18.714   8.883  -6.082
  997    H    GLU  34           H        GLU  34 -17.762   2.175  -2.081
  998    HA   GLU  34           HA       GLU  34 -18.278   3.836   0.106
  999   1HB   GLU  34          1HB       GLU  34 -18.523   0.815  -0.044
 1000   2HB   GLU  34          2HB       GLU  34 -19.218   1.795   1.247
 1001   1HG   GLU  34          1HG       GLU  34 -20.413   3.123  -0.563
 1002   2HG   GLU  34          2HG       GLU  34 -19.900   1.876  -1.700
 1003    H    LEU  35           H        LEU  35 -15.808   1.302  -0.154
 1004    HA   LEU  35           HA       LEU  35 -14.997   1.386   2.620
 1005   1HB   LEU  35          1HB       LEU  35 -14.402  -0.435   0.939
 1006   2HB   LEU  35          2HB       LEU  35 -13.264   0.703   0.228
 1007    HG   LEU  35           HG       LEU  35 -12.270   0.946   2.587
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.071  -1.453   2.965
 1009   2HD1  LEU  35          2HD1      LEU  35 -12.594  -1.266   3.907
 1010   3HD1  LEU  35          3HD1      LEU  35 -13.867  -0.055   4.019
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.088  -1.615   0.984
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.031  -0.206   0.888
 1013   3HD2  LEU  35          3HD2      LEU  35 -10.996  -1.240   2.317
 1014    H    ILE  36           H        ILE  36 -13.928   3.227  -0.245
 1015    HA   ILE  36           HA       ILE  36 -11.767   4.622   1.029
 1016    HB   ILE  36           HB       ILE  36 -13.599   5.304  -1.277
 1017   1HG1  ILE  36          1HG1      ILE  36 -10.654   4.583  -1.195
 1018   2HG1  ILE  36          2HG1      ILE  36 -11.932   3.393  -1.431
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.280   6.834  -0.075
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.738   7.026  -1.767
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.884   7.437  -0.490
 1022   1HD1  ILE  36          1HD1      ILE  36 -11.786   5.835  -3.195
 1023   2HD1  ILE  36          2HD1      ILE  36 -10.786   4.423  -3.534
 1024   3HD1  ILE  36          3HD1      ILE  36 -12.541   4.276  -3.522
 1025    H    ASN  37           H        ASN  37 -15.242   5.306   0.762
 1026    HA   ASN  37           HA       ASN  37 -15.233   7.912   1.846
 1027   1HB   ASN  37          1HB       ASN  37 -17.157   6.845   0.703
 1028   2HB   ASN  37          2HB       ASN  37 -17.405   5.825   2.121
 1029   1HD2  ASN  37          2HD2      ASN  37 -16.613   9.335   1.845
 1030   2HD2  ASN  37          1HD2      ASN  37 -17.941   9.856   2.765
 1031    H    ASN  38           H        ASN  38 -14.978   4.828   3.537
 1032    HA   ASN  38           HA       ASN  38 -15.318   6.271   6.155
 1033   1HB   ASN  38          1HB       ASN  38 -15.553   3.312   5.560
 1034   2HB   ASN  38          2HB       ASN  38 -15.863   4.094   7.111
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.651   2.682   4.907
 1036   2HD2  ASN  38          1HD2      ASN  38 -18.962   3.750   4.766
 1037    H    GLU  39           H        GLU  39 -12.987   4.561   4.215
 1038    HA   GLU  39           HA       GLU  39 -11.257   4.076   6.598
 1039   1HB   GLU  39          1HB       GLU  39 -11.010   3.260   3.692
 1040   2HB   GLU  39          2HB       GLU  39  -9.768   2.943   4.904
 1041   1HG   GLU  39          1HG       GLU  39 -11.657   1.830   6.281
 1042   2HG   GLU  39          2HG       GLU  39 -12.585   1.854   4.782
 1043    H    LEU  40           H        LEU  40 -11.555   6.285   3.908
 1044    HA   LEU  40           HA       LEU  40  -8.916   7.510   4.679
 1045   1HB   LEU  40          1HB       LEU  40 -10.300   7.304   2.002
 1046   2HB   LEU  40          2HB       LEU  40  -9.032   8.491   2.302
 1047    HG   LEU  40           HG       LEU  40  -8.539   5.591   2.986
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.422   6.854   0.240
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.515   5.401   0.661
 1050   3HD1  LEU  40          3HD1      LEU  40  -9.278   5.389   0.723
 1051   1HD2  LEU  40          1HD2      LEU  40  -6.789   7.910   2.087
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.852   7.208   3.703
 1053   3HD2  LEU  40          3HD2      LEU  40  -6.202   6.272   2.360
 1054    H    SER  41           H        SER  41 -11.631   7.971   5.795
 1055    HA   SER  41           HA       SER  41 -12.590  10.514   4.789
 1056   1HB   SER  41          1HB       SER  41 -13.088   9.460   7.571
 1057   2HB   SER  41          2HB       SER  41 -14.149  10.437   6.559
 1058    HG   SER  41           HG       SER  41 -14.731   8.202   6.618
 1059    H    HIS  42           H        HIS  42 -10.154   9.567   7.140
 1060    HA   HIS  42           HA       HIS  42 -10.051  12.150   8.460
 1061   1HB   HIS  42          1HB       HIS  42  -9.214  10.137   9.582
 1062   2HB   HIS  42          2HB       HIS  42  -8.000   9.921   8.320
 1063    HD1  HIS  42           HD1      HIS  42  -8.938  12.259  11.142
 1064    HD2  HIS  42           HD2      HIS  42  -5.724  11.552   8.583
 1065    HE1  HIS  42           HE1      HIS  42  -7.020  13.675  11.995
 1066    H    PHE  43           H        PHE  43  -7.910  10.567   6.054
 1067    HA   PHE  43           HA       PHE  43  -6.239  12.861   5.693
 1068   1HB   PHE  43          1HB       PHE  43  -6.840  10.582   3.784
 1069   2HB   PHE  43          2HB       PHE  43  -5.521  11.739   3.597
 1070    HD1  PHE  43           HD1      PHE  43  -3.637  11.782   5.205
 1071    HD2  PHE  43           HD2      PHE  43  -6.755   8.838   5.465
 1072    HE1  PHE  43           HE1      PHE  43  -2.229  10.426   6.728
 1073    HE2  PHE  43           HE2      PHE  43  -5.345   7.482   6.989
 1074    HZ   PHE  43           HZ       PHE  43  -3.082   8.276   7.620
 1075    H    LEU  44           H        LEU  44  -9.394  12.063   4.490
 1076    HA   LEU  44           HA       LEU  44  -9.566  13.519   2.118
 1077   1HB   LEU  44          1HB       LEU  44 -11.380  12.221   3.628
 1078   2HB   LEU  44          2HB       LEU  44 -11.802  13.863   4.093
 1079    HG   LEU  44           HG       LEU  44 -13.181  13.239   2.210
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.040  15.553   2.317
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.028  14.966   0.996
 1082   3HD1  LEU  44          3HD1      LEU  44 -12.775  15.074   0.788
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.245  11.538   1.417
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.468  12.145   0.307
 1085   3HD2  LEU  44          3HD2      LEU  44 -10.866  12.877   0.334
 1086    H    GLU  45           H        GLU  45  -9.331  14.722   5.409
 1087    HA   GLU  45           HA       GLU  45  -9.993  17.466   4.747
 1088   1HB   GLU  45          1HB       GLU  45  -8.574  16.186   7.095
 1089   2HB   GLU  45          2HB       GLU  45  -8.852  17.924   6.983
 1090   1HG   GLU  45          1HG       GLU  45 -11.281  17.522   6.780
 1091   2HG   GLU  45          2HG       GLU  45 -11.002  15.785   6.904
 1092    H    GLU  46           H        GLU  46  -6.998  15.599   5.024
 1093    HA   GLU  46           HA       GLU  46  -5.343  17.945   4.375
 1094   1HB   GLU  46          1HB       GLU  46  -4.748  15.021   4.866
 1095   2HB   GLU  46          2HB       GLU  46  -3.506  16.149   4.320
 1096   1HG   GLU  46          1HG       GLU  46  -3.838  17.548   6.277
 1097   2HG   GLU  46          2HG       GLU  46  -5.203  16.560   6.798
 1098    H    ILE  47           H        ILE  47  -6.982  17.875   2.323
 1099    HA   ILE  47           HA       ILE  47  -5.487  16.509   0.099
 1100    HB   ILE  47           HB       ILE  47  -8.448  17.155   0.297
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.867  15.167   1.594
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.722  14.683   0.134
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.745  16.076  -1.953
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.494  15.858  -1.904
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.810  17.482  -1.972
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.257  14.480  -0.850
 1107   2HD1  ILE  47          2HD1      ILE  47  -5.835  14.319   0.853
 1108   3HD1  ILE  47          3HD1      ILE  47  -6.954  13.179   0.112
 1109    H    LYS  48           H        LYS  48  -5.173  17.777  -1.788
 1110    HA   LYS  48           HA       LYS  48  -6.004  20.641  -1.648
 1111   1HB   LYS  48          1HB       LYS  48  -3.719  20.487  -0.715
 1112   2HB   LYS  48          2HB       LYS  48  -3.180  19.654  -2.172
 1113   1HG   LYS  48          1HG       LYS  48  -3.635  21.593  -3.535
 1114   2HG   LYS  48          2HG       LYS  48  -4.420  22.418  -2.186
 1115   1HD   LYS  48          1HD       LYS  48  -2.250  22.324  -0.936
 1116   2HD   LYS  48          2HD       LYS  48  -1.493  21.652  -2.380
 1117   1HE   LYS  48          1HE       LYS  48  -1.897  23.640  -3.637
 1118   2HE   LYS  48          2HE       LYS  48  -3.001  24.272  -2.416
 1119   1HZ   LYS  48          1HZ       LYS  48  -0.122  23.745  -1.930
 1120   2HZ   LYS  48          2HZ       LYS  48  -0.748  25.266  -2.357
 1121   3HZ   LYS  48          3HZ       LYS  48  -1.208  24.536  -0.894
 1122    H    GLU  49           H        GLU  49  -4.297  18.190  -3.626
 1123    HA   GLU  49           HA       GLU  49  -5.012  19.513  -6.108
 1124   1HB   GLU  49          1HB       GLU  49  -4.213  16.606  -5.853
 1125   2HB   GLU  49          2HB       GLU  49  -3.920  17.709  -7.199
 1126   1HG   GLU  49          1HG       GLU  49  -2.397  19.039  -5.776
 1127   2HG   GLU  49          2HG       GLU  49  -2.676  17.922  -4.440
 1128    H    GLN  50           H        GLN  50  -7.377  19.522  -5.084
 1129    HA   GLN  50           HA       GLN  50  -9.061  17.361  -4.874
 1130   1HB   GLN  50          1HB       GLN  50  -9.759  19.890  -6.389
 1131   2HB   GLN  50          2HB       GLN  50 -10.888  18.806  -5.576
 1132   1HG   GLN  50          1HG       GLN  50  -9.763  19.289  -3.414
 1133   2HG   GLN  50          2HG       GLN  50  -8.696  20.424  -4.242
 1134   1HE2  GLN  50          2HE2      GLN  50  -9.493  22.530  -4.626
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.080  23.019  -4.277
 1136    H    GLU  51           H        GLU  51  -7.547  18.514  -7.803
 1137    HA   GLU  51           HA       GLU  51  -9.335  17.085  -9.599
 1138   1HB   GLU  51          1HB       GLU  51  -6.503  17.958 -10.226
 1139   2HB   GLU  51          2HB       GLU  51  -7.835  17.723 -11.358
 1140   1HG   GLU  51          1HG       GLU  51  -9.045  19.613 -10.350
 1141   2HG   GLU  51          2HG       GLU  51  -7.737  19.841  -9.189
 1142    H    VAL  52           H        VAL  52  -6.598  16.140  -7.676
 1143    HA   VAL  52           HA       VAL  52  -6.007  13.760  -9.285
 1144    HB   VAL  52           HB       VAL  52  -5.277  14.598  -6.460
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.659  12.055  -7.981
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.661  12.617  -6.640
 1147   3HG1  VAL  52          3HG1      VAL  52  -5.356  12.212  -6.368
 1148   1HG2  VAL  52          1HG2      VAL  52  -4.203  15.746  -8.441
 1149   2HG2  VAL  52          2HG2      VAL  52  -3.068  14.907  -7.382
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.550  14.177  -8.913
 1151    H    VAL  53           H        VAL  53  -7.719  14.386  -6.173
 1152    HA   VAL  53           HA       VAL  53  -8.627  11.699  -5.863
 1153    HB   VAL  53           HB       VAL  53  -9.862  14.305  -4.919
 1154   1HG1  VAL  53          1HG1      VAL  53 -10.437  11.411  -4.249
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.895  12.738  -3.181
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.572  12.640  -4.807
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.932  12.322  -3.683
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.656  14.036  -3.997
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.790  13.541  -2.740
 1160    H    ASP  54           H        ASP  54  -9.891  14.447  -7.679
 1161    HA   ASP  54           HA       ASP  54 -12.478  13.422  -8.242
 1162   1HB   ASP  54          1HB       ASP  54 -10.665  15.189  -9.907
 1163   2HB   ASP  54          2HB       ASP  54 -12.359  14.883 -10.285
 1164    H    LYS  55           H        LYS  55  -9.385  13.009  -9.982
 1165    HA   LYS  55           HA       LYS  55 -10.534  11.358 -12.050
 1166   1HB   LYS  55          1HB       LYS  55  -7.668  11.668 -11.099
 1167   2HB   LYS  55          2HB       LYS  55  -8.135  10.760 -12.538
 1168   1HG   LYS  55          1HG       LYS  55  -9.004  12.727 -13.604
 1169   2HG   LYS  55          2HG       LYS  55  -8.877  13.664 -12.114
 1170   1HD   LYS  55          1HD       LYS  55  -6.424  13.441 -12.174
 1171   2HD   LYS  55          2HD       LYS  55  -6.543  12.497 -13.660
 1172   1HE   LYS  55          1HE       LYS  55  -7.299  15.400 -13.256
 1173   2HE   LYS  55          2HE       LYS  55  -6.052  14.753 -14.322
 1174   1HZ   LYS  55          1HZ       LYS  55  -7.926  13.517 -15.451
 1175   2HZ   LYS  55          2HZ       LYS  55  -8.990  14.529 -14.596
 1176   3HZ   LYS  55          3HZ       LYS  55  -7.881  15.199 -15.691
 1177    H    VAL  56           H        VAL  56  -9.393  10.669  -8.813
 1178    HA   VAL  56           HA       VAL  56  -8.999   7.828  -9.129
 1179    HB   VAL  56           HB       VAL  56  -9.873   9.484  -6.747
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.125   6.571  -7.044
 1181   2HG1  VAL  56          2HG1      VAL  56  -9.008   7.415  -5.500
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.571   7.252  -6.300
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.560   9.844  -7.832
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.580   9.470  -6.109
 1185   3HG2  VAL  56          3HG2      VAL  56  -7.180   8.212  -7.279
 1186    H    MET  57           H        MET  57 -11.797   9.676  -7.866
 1187    HA   MET  57           HA       MET  57 -13.611   7.533  -7.713
 1188   1HB   MET  57          1HB       MET  57 -13.954  10.486  -8.223
 1189   2HB   MET  57          2HB       MET  57 -15.356   9.418  -8.218
 1190   1HG   MET  57          1HG       MET  57 -14.783  10.526  -5.984
 1191   2HG   MET  57          2HG       MET  57 -14.989   8.776  -5.952
 1192   1HE   MET  57          1HE       MET  57 -14.077   9.214  -3.724
 1193   2HE   MET  57          2HE       MET  57 -13.267   7.687  -4.097
 1194   3HE   MET  57          3HE       MET  57 -12.374   8.997  -3.329
 1195    H    GLU  58           H        GLU  58 -12.431   9.171 -10.568
 1196    HA   GLU  58           HA       GLU  58 -14.557   7.981 -12.252
 1197   1HB   GLU  58          1HB       GLU  58 -12.133   9.694 -12.901
 1198   2HB   GLU  58          2HB       GLU  58 -13.186   9.011 -14.140
 1199   1HG   GLU  58          1HG       GLU  58 -15.131  10.140 -12.964
 1200   2HG   GLU  58          2HG       GLU  58 -13.942  10.982 -11.969
 1201    H    THR  59           H        THR  59 -11.164   7.375 -11.459
 1202    HA   THR  59           HA       THR  59 -10.850   5.331 -13.495
 1203    HB   THR  59           HB       THR  59  -8.972   4.570 -11.919
 1204    HG1  THR  59           HG1      THR  59  -9.737   5.379 -10.010
 1205   1HG2  THR  59          1HG2      THR  59  -8.690   6.160 -13.848
 1206   2HG2  THR  59          2HG2      THR  59  -8.923   7.489 -12.713
 1207   3HG2  THR  59          3HG2      THR  59  -7.536   6.413 -12.539
 1208    H    LEU  60           H        LEU  60 -11.745   5.181 -10.000
 1209    HA   LEU  60           HA       LEU  60 -12.138   2.334 -10.008
 1210   1HB   LEU  60          1HB       LEU  60 -13.208   4.624  -8.350
 1211   2HB   LEU  60          2HB       LEU  60 -13.832   2.992  -8.121
 1212    HG   LEU  60           HG       LEU  60 -11.411   2.237  -7.831
 1213   1HD1  LEU  60          1HD1      LEU  60 -11.041   5.242  -7.714
 1214   2HD1  LEU  60          2HD1      LEU  60  -9.859   4.084  -7.110
 1215   3HD1  LEU  60          3HD1      LEU  60 -10.261   4.118  -8.826
 1216   1HD2  LEU  60          1HD2      LEU  60 -12.578   4.239  -5.875
 1217   2HD2  LEU  60          2HD2      LEU  60 -12.922   2.510  -5.925
 1218   3HD2  LEU  60          3HD2      LEU  60 -11.308   3.076  -5.493
 1219    H    ASP  61           H        ASP  61 -14.547   4.981 -10.332
 1220    HA   ASP  61           HA       ASP  61 -16.757   3.367 -10.965
 1221   1HB   ASP  61          1HB       ASP  61 -16.002   6.131 -11.949
 1222   2HB   ASP  61          2HB       ASP  61 -17.565   5.384 -12.284
 1223    H    GLU  62           H        GLU  62 -13.953   4.125 -12.880
 1224    HA   GLU  62           HA       GLU  62 -15.211   2.966 -15.330
 1225   1HB   GLU  62          1HB       GLU  62 -12.646   4.433 -14.838
 1226   2HB   GLU  62          2HB       GLU  62 -13.070   3.719 -16.387
 1227   1HG   GLU  62          1HG       GLU  62 -14.871   5.695 -14.973
 1228   2HG   GLU  62          2HG       GLU  62 -13.638   6.206 -16.126
 1229    H    ASP  63           H        ASP  63 -14.700   1.323 -13.228
 1230    HA   ASP  63           HA       ASP  63 -12.368  -0.137 -12.933
 1231   1HB   ASP  63          1HB       ASP  63 -14.482  -0.685 -11.790
 1232   2HB   ASP  63          2HB       ASP  63 -15.153  -1.275 -13.310
 1233    H    GLY  64           H        GLY  64 -14.606  -0.175 -15.646
 1234   1HA   GLY  64          1HA       GLY  64 -14.499  -1.135 -17.763
 1235   2HA   GLY  64          2HA       GLY  64 -12.774  -0.819 -17.630
 1236    H    ASP  65           H        ASP  65 -13.033  -2.902 -15.176
 1237    HA   ASP  65           HA       ASP  65 -12.617  -5.276 -16.954
 1238   1HB   ASP  65          1HB       ASP  65 -11.538  -6.249 -14.862
 1239   2HB   ASP  65          2HB       ASP  65 -10.699  -4.892 -15.612
 1240    H    GLY  66           H        GLY  66 -14.660  -4.259 -14.124
 1241   1HA   GLY  66          1HA       GLY  66 -16.855  -5.268 -13.894
 1242   2HA   GLY  66          2HA       GLY  66 -16.200  -6.771 -14.542
 1243    H    GLU  67           H        GLU  67 -13.711  -6.385 -12.860
 1244    HA   GLU  67           HA       GLU  67 -14.786  -6.684 -10.113
 1245   1HB   GLU  67          1HB       GLU  67 -13.755  -8.864  -9.792
 1246   2HB   GLU  67          2HB       GLU  67 -14.804  -8.941 -11.208
 1247   1HG   GLU  67          1HG       GLU  67 -12.681  -8.350 -12.572
 1248   2HG   GLU  67          2HG       GLU  67 -11.790  -8.797 -11.118
 1249    H    CYS  68           H        CYS  68 -13.371  -5.699  -8.669
 1250    HA   CYS  68           HA       CYS  68 -10.650  -5.004  -9.686
 1251   1HB   CYS  68          1HB       CYS  68 -12.098  -3.918  -7.249
 1252   2HB   CYS  68          2HB       CYS  68 -10.624  -3.279  -7.976
 1253    HG   CYS  68           HG       CYS  68 -12.911  -2.022  -8.791
 1254    H    ASP  69           H        ASP  69  -8.939  -6.131  -8.885
 1255    HA   ASP  69           HA       ASP  69  -9.364  -8.059  -6.710
 1256   1HB   ASP  69          1HB       ASP  69  -7.953  -8.480  -8.795
 1257   2HB   ASP  69          2HB       ASP  69  -6.751  -7.399  -8.086
 1258    H    PHE  70           H        PHE  70  -7.142  -8.120  -5.231
 1259    HA   PHE  70           HA       PHE  70  -7.373  -5.738  -3.564
 1260   1HB   PHE  70          1HB       PHE  70  -6.954  -8.129  -2.730
 1261   2HB   PHE  70          2HB       PHE  70  -5.312  -7.958  -3.342
 1262    HD1  PHE  70           HD1      PHE  70  -3.931  -5.918  -2.497
 1263    HD2  PHE  70           HD2      PHE  70  -7.500  -7.350  -0.579
 1264    HE1  PHE  70           HE1      PHE  70  -3.273  -4.762  -0.408
 1265    HE2  PHE  70           HE2      PHE  70  -6.832  -6.202   1.513
 1266    HZ   PHE  70           HZ       PHE  70  -4.722  -4.905   1.598
 1267    H    GLN  71           H        GLN  71  -5.048  -6.965  -5.919
 1268    HA   GLN  71           HA       GLN  71  -2.922  -5.153  -5.332
 1269   1HB   GLN  71          1HB       GLN  71  -3.806  -6.407  -7.948
 1270   2HB   GLN  71          2HB       GLN  71  -2.309  -5.494  -7.761
 1271   1HG   GLN  71          1HG       GLN  71  -2.957  -7.823  -5.947
 1272   2HG   GLN  71          2HG       GLN  71  -2.184  -8.071  -7.512
 1273   1HE2  GLN  71          2HE2      GLN  71   0.065  -7.865  -7.544
 1274   2HE2  GLN  71          1HE2      GLN  71   0.986  -7.118  -6.329
 1275    H    GLU  72           H        GLU  72  -5.857  -4.786  -7.294
 1276    HA   GLU  72           HA       GLU  72  -5.127  -2.153  -8.280
 1277   1HB   GLU  72          1HB       GLU  72  -7.792  -3.596  -8.122
 1278   2HB   GLU  72          2HB       GLU  72  -7.569  -2.030  -8.903
 1279   1HG   GLU  72          1HG       GLU  72  -5.785  -3.104 -10.340
 1280   2HG   GLU  72          2HG       GLU  72  -6.277  -4.660  -9.671
 1281    H    PHE  73           H        PHE  73  -6.604  -3.349  -5.376
 1282    HA   PHE  73           HA       PHE  73  -7.697  -0.733  -4.526
 1283   1HB   PHE  73          1HB       PHE  73  -8.833  -2.641  -3.608
 1284   2HB   PHE  73          2HB       PHE  73  -7.315  -3.426  -3.185
 1285    HD1  PHE  73           HD1      PHE  73  -8.742   0.011  -2.590
 1286    HD2  PHE  73           HD2      PHE  73  -7.034  -3.537  -0.866
 1287    HE1  PHE  73           HE1      PHE  73  -8.828   1.057  -0.346
 1288    HE2  PHE  73           HE2      PHE  73  -7.123  -2.488   1.377
 1289    HZ   PHE  73           HZ       PHE  73  -8.020  -0.191   1.637
 1290    H    MET  74           H        MET  74  -4.680  -2.525  -3.816
 1291    HA   MET  74           HA       MET  74  -3.871  -0.488  -1.927
 1292   1HB   MET  74          1HB       MET  74  -2.814  -2.912  -2.583
 1293   2HB   MET  74          2HB       MET  74  -1.745  -1.878  -3.525
 1294   1HG   MET  74          1HG       MET  74  -2.185  -1.896  -0.536
 1295   2HG   MET  74          2HG       MET  74  -0.671  -2.075  -1.419
 1296   1HE   MET  74          1HE       MET  74  -1.446  -0.276   1.031
 1297   2HE   MET  74          2HE       MET  74  -1.576   1.463   0.731
 1298   3HE   MET  74          3HE       MET  74  -2.963   0.411   0.458
 1299    H    ALA  75           H        ALA  75  -3.164  -0.869  -5.457
 1300    HA   ALA  75           HA       ALA  75  -1.624   1.475  -5.776
 1301   1HB   ALA  75          1HB       ALA  75  -2.220  -0.292  -7.523
 1302   2HB   ALA  75          2HB       ALA  75  -3.755   0.557  -7.710
 1303   3HB   ALA  75          3HB       ALA  75  -2.240   1.383  -8.074
 1304    H    PHE  76           H        PHE  76  -5.212   1.252  -5.706
 1305    HA   PHE  76           HA       PHE  76  -5.466   4.085  -6.237
 1306   1HB   PHE  76          1HB       PHE  76  -7.383   2.007  -5.177
 1307   2HB   PHE  76          2HB       PHE  76  -7.837   3.709  -5.210
 1308    HD1  PHE  76           HD1      PHE  76  -7.046   4.884  -7.617
 1309    HD2  PHE  76           HD2      PHE  76  -8.176   0.779  -6.998
 1310    HE1  PHE  76           HE1      PHE  76  -7.603   4.670 -10.015
 1311    HE2  PHE  76           HE2      PHE  76  -8.734   0.576  -9.401
 1312    HZ   PHE  76           HZ       PHE  76  -8.449   2.519 -10.909
 1313    H    VAL  77           H        VAL  77  -5.104   2.193  -3.303
 1314    HA   VAL  77           HA       VAL  77  -5.836   4.283  -1.467
 1315    HB   VAL  77           HB       VAL  77  -4.012   1.880  -1.169
 1316   1HG1  VAL  77          1HG1      VAL  77  -4.879   3.969   0.840
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.372   2.352   1.330
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.243   3.413   0.487
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.574   1.678  -1.519
 1320   2HG2  VAL  77          2HG2      VAL  77  -5.874   0.835  -0.138
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.716   2.367   0.096
 1322    H    SER  78           H        SER  78  -2.821   3.491  -3.142
 1323    HA   SER  78           HA       SER  78  -1.190   5.346  -1.635
 1324   1HB   SER  78          1HB       SER  78   0.532   4.760  -3.095
 1325   2HB   SER  78          2HB       SER  78  -0.515   3.349  -3.227
 1326    HG   SER  78           HG       SER  78  -0.300   5.573  -4.970
 1327    H    MET  79           H        MET  79  -2.574   5.545  -4.947
 1328    HA   MET  79           HA       MET  79  -1.777   8.131  -5.591
 1329   1HB   MET  79          1HB       MET  79  -4.439   6.822  -6.211
 1330   2HB   MET  79          2HB       MET  79  -3.786   8.234  -7.041
 1331   1HG   MET  79          1HG       MET  79  -1.713   6.772  -7.514
 1332   2HG   MET  79          2HG       MET  79  -2.728   5.408  -7.045
 1333   1HE   MET  79          1HE       MET  79  -4.310   4.253  -8.467
 1334   2HE   MET  79          2HE       MET  79  -4.216   4.427 -10.218
 1335   3HE   MET  79          3HE       MET  79  -2.748   4.141  -9.273
 1336    H    VAL  80           H        VAL  80  -4.568   7.184  -3.600
 1337    HA   VAL  80           HA       VAL  80  -5.533   9.909  -3.342
 1338    HB   VAL  80           HB       VAL  80  -6.097   7.432  -1.681
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.305  10.204  -1.686
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.160   8.803  -1.041
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.635   9.316  -0.318
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.795   7.312  -4.067
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.182   7.357  -2.979
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.704   8.809  -3.859
 1345    H    THR  81           H        THR  81  -3.760   7.709  -1.133
 1346    HA   THR  81           HA       THR  81  -3.435   9.631   0.960
 1347    HB   THR  81           HB       THR  81  -1.540   7.373   0.244
 1348    HG1  THR  81           HG1      THR  81  -3.760   7.323   1.998
 1349   1HG2  THR  81          1HG2      THR  81  -2.142   8.851   2.820
 1350   2HG2  THR  81          2HG2      THR  81  -1.143   7.400   2.717
 1351   3HG2  THR  81          3HG2      THR  81  -0.629   8.884   1.913
 1352    H    THR  82           H        THR  82  -1.435   8.820  -1.863
 1353    HA   THR  82           HA       THR  82   0.700  10.642  -1.221
 1354    HB   THR  82           HB       THR  82   1.201  10.429  -3.716
 1355    HG1  THR  82           HG1      THR  82  -0.039   8.860  -4.786
 1356   1HG2  THR  82          1HG2      THR  82   2.163   8.941  -1.965
 1357   2HG2  THR  82          2HG2      THR  82   0.792   7.851  -2.176
 1358   3HG2  THR  82          3HG2      THR  82   1.925   8.109  -3.502
 1359    H    ALA  83           H        ALA  83  -2.477  11.078  -2.538
 1360    HA   ALA  83           HA       ALA  83  -1.971  13.546  -3.955
 1361   1HB   ALA  83          1HB       ALA  83  -4.031  12.057  -4.190
 1362   2HB   ALA  83          2HB       ALA  83  -4.582  12.731  -2.656
 1363   3HB   ALA  83          3HB       ALA  83  -4.355  13.785  -4.051
 1364    H    CYS  84           H        CYS  84  -2.280  12.705  -0.625
 1365    HA   CYS  84           HA       CYS  84  -3.129  15.301   0.339
 1366   1HB   CYS  84          1HB       CYS  84  -2.696  14.459   2.519
 1367   2HB   CYS  84          2HB       CYS  84  -3.228  13.057   1.593
 1368    HG   CYS  84           HG       CYS  84  -0.197  13.623   2.148
 1369    H    HIS  85           H        HIS  85  -1.788  16.901   1.375
 1370    HA   HIS  85           HA       HIS  85   0.455  17.796   0.037
 1371   1HB   HIS  85          1HB       HIS  85   0.160  18.022   3.043
 1372   2HB   HIS  85          2HB       HIS  85   0.985  19.144   1.962
 1373    HD1  HIS  85           HD1      HIS  85  -2.533  17.642   2.129
 1374    HD2  HIS  85           HD2      HIS  85  -0.643  21.292   1.433
 1375    HE1  HIS  85           HE1      HIS  85  -4.372  19.334   1.717
 1376    H    GLU  86           H        GLU  86   2.771  17.705   0.518
 1377    HA   GLU  86           HA       GLU  86   3.855  15.133   0.763
 1378   1HB   GLU  86          1HB       GLU  86   5.042  17.837   1.433
 1379   2HB   GLU  86          2HB       GLU  86   5.988  16.348   1.461
 1380   1HG   GLU  86          1HG       GLU  86   6.230  17.454  -0.715
 1381   2HG   GLU  86          2HG       GLU  86   5.362  15.930  -0.907
 1382    H    PHE  87           H        PHE  87   3.227  13.845   2.475
 1383    HA   PHE  87           HA       PHE  87   2.734  14.762   5.123
 1384   1HB   PHE  87          1HB       PHE  87   2.849  12.391   5.775
 1385   2HB   PHE  87          2HB       PHE  87   1.920  12.592   4.291
 1386    HD1  PHE  87           HD1      PHE  87   5.220  11.580   5.664
 1387    HD2  PHE  87           HD2      PHE  87   2.656  11.647   2.218
 1388    HE1  PHE  87           HE1      PHE  87   6.745  10.010   4.497
 1389    HE2  PHE  87           HE2      PHE  87   4.181  10.078   1.052
 1390    HZ   PHE  87           HZ       PHE  87   6.225   9.258   2.192
 1391    H    PHE  88           H        PHE  88   5.728  14.037   3.489
 1392    HA   PHE  88           HA       PHE  88   7.433  13.408   5.633
 1393   1HB   PHE  88          1HB       PHE  88   8.081  15.317   3.368
 1394   2HB   PHE  88          2HB       PHE  88   9.239  14.401   4.331
 1395    HD1  PHE  88           HD1      PHE  88   8.737  11.772   4.431
 1396    HD2  PHE  88           HD2      PHE  88   7.449  14.416   1.300
 1397    HE1  PHE  88           HE1      PHE  88   8.520   9.838   2.887
 1398    HE2  PHE  88           HE2      PHE  88   7.233  12.485  -0.243
 1399    HZ   PHE  88           HZ       PHE  88   7.771  10.199   0.551
 1400    H    GLU  89           H        GLU  89   6.219  16.584   4.631
 1401    HA   GLU  89           HA       GLU  89   7.518  17.826   7.004
 1402   1HB   GLU  89          1HB       GLU  89   6.194  18.997   4.546
 1403   2HB   GLU  89          2HB       GLU  89   6.734  19.972   5.913
 1404   1HG   GLU  89          1HG       GLU  89   8.505  19.965   4.263
 1405   2HG   GLU  89          2HG       GLU  89   9.028  18.976   5.626
 1406    H    HIS  90           H        HIS  90   5.608  16.256   7.953
 1407    HA   HIS  90           HA       HIS  90   2.927  17.221   7.925
 1408   1HB   HIS  90          1HB       HIS  90   3.618  15.009   8.849
 1409   2HB   HIS  90          2HB       HIS  90   4.372  15.841  10.209
 1410    HD1  HIS  90           HD1      HIS  90   1.896  18.028  10.190
 1411    HD2  HIS  90           HD2      HIS  90   1.668  13.894  10.675
 1412    HE1  HIS  90           HE1      HIS  90  -0.282  17.568  11.393
 1413    H    GLU  91           H        GLU  91   3.006  19.523   8.098
 1414    HA   GLU  91           HA       GLU  91   3.081  20.498  10.856
 1415   1HB   GLU  91          1HB       GLU  91   5.484  20.599  10.147
 1416   2HB   GLU  91          2HB       GLU  91   5.009  21.677   8.833
 1417   1HG   GLU  91          1HG       GLU  91   4.113  23.290  10.460
 1418   2HG   GLU  91          2HG       GLU  91   4.555  22.211  11.784
  Start of MODEL    6
    1   1H    MET   0          1H        MET   0 -11.718   6.833  12.210
    2   2H    MET   0          2H        MET   0 -12.251   7.179  13.786
    3   3H    MET   0          3H        MET   0 -11.365   8.337  12.919
    4    HA   MET   0           HA       MET   0  -9.399   7.000  12.984
    5   1HB   MET   0          1HB       MET   0 -10.137   8.438  14.988
    6   2HB   MET   0          2HB       MET   0 -10.602   6.921  15.757
    7   1HG   MET   0          1HG       MET   0  -8.271   6.075  15.358
    8   2HG   MET   0          2HG       MET   0  -7.839   7.677  14.762
    9   1HE   MET   0          1HE       MET   0  -6.149   6.682  16.493
   10   2HE   MET   0          2HE       MET   0  -6.072   7.355  18.119
   11   3HE   MET   0          3HE       MET   0  -6.904   5.827  17.844
   12    H    SER   1           H        SER   1 -10.928   5.045  11.893
   13    HA   SER   1           HA       SER   1 -11.511   2.829  13.625
   14   1HB   SER   1          1HB       SER   1 -11.807   1.557  11.632
   15   2HB   SER   1          2HB       SER   1 -12.304   3.194  11.211
   16    HG   SER   1           HG       SER   1 -10.906   2.796   9.646
   17    H    GLU   2           H        GLU   2 -10.261   0.673  13.379
   18    HA   GLU   2           HA       GLU   2  -7.627   0.986  14.377
   19   1HB   GLU   2          1HB       GLU   2  -8.871  -1.388  12.953
   20   2HB   GLU   2          2HB       GLU   2  -7.367  -1.443  13.874
   21   1HG   GLU   2          1HG       GLU   2  -9.054  -2.180  15.385
   22   2HG   GLU   2          2HG       GLU   2  -8.716  -0.510  15.843
   23    H    LEU   3           H        LEU   3  -8.811   0.561  11.076
   24    HA   LEU   3           HA       LEU   3  -6.320   0.067   9.810
   25   1HB   LEU   3          1HB       LEU   3  -8.841   0.117   8.919
   26   2HB   LEU   3          2HB       LEU   3  -8.392   1.742   8.412
   27    HG   LEU   3           HG       LEU   3  -6.974  -0.835   7.663
   28   1HD1  LEU   3          1HD1      LEU   3  -9.117  -0.397   6.484
   29   2HD1  LEU   3          2HD1      LEU   3  -8.505   1.183   5.992
   30   3HD1  LEU   3          3HD1      LEU   3  -7.733  -0.287   5.396
   31   1HD2  LEU   3          1HD2      LEU   3  -6.318   2.077   7.175
   32   2HD2  LEU   3          2HD2      LEU   3  -5.273   0.819   7.835
   33   3HD2  LEU   3          3HD2      LEU   3  -5.705   0.799   6.126
   34    H    GLU   4           H        GLU   4  -8.024   3.198  10.260
   35    HA   GLU   4           HA       GLU   4  -6.127   4.881   9.094
   36   1HB   GLU   4          1HB       GLU   4  -7.594   5.474  11.681
   37   2HB   GLU   4          2HB       GLU   4  -6.980   6.651  10.520
   38   1HG   GLU   4          1HG       GLU   4  -8.498   5.558   8.792
   39   2HG   GLU   4          2HG       GLU   4  -9.238   4.677  10.129
   40    H    LYS   5           H        LYS   5  -6.170   3.631  12.417
   41    HA   LYS   5           HA       LYS   5  -3.957   4.906  13.531
   42   1HB   LYS   5          1HB       LYS   5  -5.478   3.193  14.620
   43   2HB   LYS   5          2HB       LYS   5  -4.519   1.950  13.821
   44   1HG   LYS   5          1HG       LYS   5  -3.414   2.085  15.870
   45   2HG   LYS   5          2HG       LYS   5  -2.476   3.236  14.922
   46   1HD   LYS   5          1HD       LYS   5  -3.780   5.099  15.841
   47   2HD   LYS   5          2HD       LYS   5  -4.805   3.969  16.726
   48   1HE   LYS   5          1HE       LYS   5  -1.821   4.337  17.119
   49   2HE   LYS   5          2HE       LYS   5  -3.085   4.901  18.212
   50   1HZ   LYS   5          1HZ       LYS   5  -3.812   2.494  18.294
   51   2HZ   LYS   5          2HZ       LYS   5  -2.319   2.117  17.576
   52   3HZ   LYS   5          3HZ       LYS   5  -2.367   2.878  19.094
   53    H    ALA   6           H        ALA   6  -4.003   2.020  11.465
   54    HA   ALA   6           HA       ALA   6  -1.097   1.753  11.427
   55   1HB   ALA   6          1HB       ALA   6  -3.443   0.346  10.211
   56   2HB   ALA   6          2HB       ALA   6  -1.876   0.127   9.436
   57   3HB   ALA   6          3HB       ALA   6  -2.096  -0.325  11.125
   58    H    MET   7           H        MET   7  -3.478   3.346   9.366
   59    HA   MET   7           HA       MET   7  -1.814   3.577   7.049
   60   1HB   MET   7          1HB       MET   7  -4.361   4.272   7.527
   61   2HB   MET   7          2HB       MET   7  -3.635   5.851   7.808
   62   1HG   MET   7          1HG       MET   7  -3.628   4.198   5.284
   63   2HG   MET   7          2HG       MET   7  -4.156   5.864   5.503
   64   1HE   MET   7          1HE       MET   7  -1.528   3.485   4.512
   65   2HE   MET   7          2HE       MET   7  -2.011   4.606   3.242
   66   3HE   MET   7          3HE       MET   7  -0.339   4.581   3.794
   67    H    VAL   8           H        VAL   8  -2.228   5.699   9.874
   68    HA   VAL   8           HA       VAL   8  -0.229   7.636   9.072
   69    HB   VAL   8           HB       VAL   8  -1.137   7.050  11.893
   70   1HG1  VAL   8          1HG1      VAL   8   0.719   8.685  11.512
   71   2HG1  VAL   8          2HG1      VAL   8  -0.359   9.616  10.471
   72   3HG1  VAL   8          3HG1      VAL   8  -0.726   9.440  12.187
   73   1HG2  VAL   8          1HG2      VAL   8  -2.520   8.669   9.725
   74   2HG2  VAL   8          2HG2      VAL   8  -3.127   7.185  10.454
   75   3HG2  VAL   8          3HG2      VAL   8  -2.990   8.649  11.425
   76    H    ALA   9           H        ALA   9  -0.134   4.664  11.020
   77    HA   ALA   9           HA       ALA   9   2.454   4.984  12.164
   78   1HB   ALA   9          1HB       ALA   9   0.856   3.192  12.778
   79   2HB   ALA   9          2HB       ALA   9   1.136   2.429  11.212
   80   3HB   ALA   9          3HB       ALA   9   2.451   2.552  12.380
   81    H    LEU  10           H        LEU  10   1.454   3.380   9.142
   82    HA   LEU  10           HA       LEU  10   3.905   2.501   8.160
   83   1HB   LEU  10          1HB       LEU  10   1.315   3.335   6.997
   84   2HB   LEU  10          2HB       LEU  10   2.659   3.406   5.864
   85    HG   LEU  10           HG       LEU  10   3.232   1.040   6.480
   86   1HD1  LEU  10          1HD1      LEU  10   2.025   1.181   8.726
   87   2HD1  LEU  10          2HD1      LEU  10   0.520   1.012   7.822
   88   3HD1  LEU  10          3HD1      LEU  10   1.721  -0.278   7.785
   89   1HD2  LEU  10          1HD2      LEU  10   1.770   1.694   4.521
   90   2HD2  LEU  10          2HD2      LEU  10   1.488   0.063   5.129
   91   3HD2  LEU  10          3HD2      LEU  10   0.369   1.363   5.540
   92    H    ILE  11           H        ILE  11   2.365   5.634   7.464
   93    HA   ILE  11           HA       ILE  11   4.466   6.794   6.000
   94    HB   ILE  11           HB       ILE  11   2.474   8.147   7.838
   95   1HG1  ILE  11          1HG1      ILE  11   2.390   7.806   4.830
   96   2HG1  ILE  11          2HG1      ILE  11   1.611   6.675   5.937
   97   1HG2  ILE  11          1HG2      ILE  11   4.352   9.188   5.709
   98   2HG2  ILE  11          2HG2      ILE  11   2.920  10.082   6.218
   99   3HG2  ILE  11          3HG2      ILE  11   4.199   9.731   7.380
  100   1HD1  ILE  11          1HD1      ILE  11   0.348   8.592   6.931
  101   2HD1  ILE  11          2HD1      ILE  11   1.050   9.644   5.702
  102   3HD1  ILE  11          3HD1      ILE  11  -0.026   8.330   5.227
  103    H    ASP  12           H        ASP  12   3.981   6.739   9.546
  104    HA   ASP  12           HA       ASP  12   6.148   8.546  10.001
  105   1HB   ASP  12          1HB       ASP  12   4.286   7.995  11.655
  106   2HB   ASP  12          2HB       ASP  12   5.149   6.495  11.999
  107    H    VAL  13           H        VAL  13   6.041   4.967   9.808
  108    HA   VAL  13           HA       VAL  13   8.793   4.732  10.734
  109    HB   VAL  13           HB       VAL  13   7.071   2.811   9.116
  110   1HG1  VAL  13          1HG1      VAL  13   9.805   2.493  10.381
  111   2HG1  VAL  13          2HG1      VAL  13   8.798   1.122   9.917
  112   3HG1  VAL  13          3HG1      VAL  13   9.369   2.252   8.689
  113   1HG2  VAL  13          1HG2      VAL  13   7.739   3.056  12.060
  114   2HG2  VAL  13          2HG2      VAL  13   6.144   3.098  11.309
  115   3HG2  VAL  13          3HG2      VAL  13   7.058   1.590  11.357
  116    H    PHE  14           H        PHE  14   7.337   5.180   7.547
  117    HA   PHE  14           HA       PHE  14   9.762   4.722   6.079
  118   1HB   PHE  14          1HB       PHE  14   7.496   4.997   5.020
  119   2HB   PHE  14          2HB       PHE  14   7.571   6.715   5.411
  120    HD1  PHE  14           HD1      PHE  14   9.436   8.127   4.444
  121    HD2  PHE  14           HD2      PHE  14   8.682   4.103   3.150
  122    HE1  PHE  14           HE1      PHE  14  10.770   8.539   2.399
  123    HE2  PHE  14           HE2      PHE  14  10.019   4.513   1.102
  124    HZ   PHE  14           HZ       PHE  14  11.063   6.734   0.725
  125    H    HIS  15           H        HIS  15   8.515   7.412   7.942
  126    HA   HIS  15           HA       HIS  15  10.481   9.354   7.070
  127   1HB   HIS  15          1HB       HIS  15   8.762   9.241   9.568
  128   2HB   HIS  15          2HB       HIS  15   9.714  10.636   9.067
  129    HD1  HIS  15           HD1      HIS  15   7.293  11.846   8.952
  130    HD2  HIS  15           HD2      HIS  15   7.999   8.910   6.085
  131    HE1  HIS  15           HE1      HIS  15   5.562  12.186   7.135
  132    H    GLN  16           H        GLN  16  10.277   7.022   9.724
  133    HA   GLN  16           HA       GLN  16  12.385   7.928  11.338
  134   1HB   GLN  16          1HB       GLN  16  11.460   5.115  10.716
  135   2HB   GLN  16          2HB       GLN  16  12.685   5.470  11.935
  136   1HG   GLN  16          1HG       GLN  16   9.990   6.838  11.951
  137   2HG   GLN  16          2HG       GLN  16  10.248   5.289  12.753
  138   1HE2  GLN  16          2HE2      GLN  16   9.862   8.244  13.760
  139   2HE2  GLN  16          1HE2      GLN  16  11.096   8.411  14.913
  140    H    TYR  17           H        TYR  17  12.602   5.786   8.481
  141    HA   TYR  17           HA       TYR  17  15.482   5.557   8.696
  142   1HB   TYR  17          1HB       TYR  17  13.466   4.926   6.537
  143   2HB   TYR  17          2HB       TYR  17  15.195   4.801   6.217
  144    HD1  TYR  17           HD1      TYR  17  12.754   3.838   8.910
  145    HD2  TYR  17           HD2      TYR  17  16.178   2.707   6.572
  146    HE1  TYR  17           HE1      TYR  17  12.793   1.626  10.033
  147    HE2  TYR  17           HE2      TYR  17  16.216   0.499   7.695
  148    HH   TYR  17           HH       TYR  17  14.080  -0.224  10.404
  149    H    SER  18           H        SER  18  13.291   7.564   6.729
  150    HA   SER  18           HA       SER  18  15.633   9.092   5.704
  151   1HB   SER  18          1HB       SER  18  12.709   9.414   4.990
  152   2HB   SER  18          2HB       SER  18  14.098  10.052   4.115
  153    HG   SER  18           HG       SER  18  14.505   8.112   3.326
  154    H    GLY  19           H        GLY  19  15.631   9.730   8.264
  155   1HA   GLY  19          1HA       GLY  19  14.072  12.284   8.514
  156   2HA   GLY  19          2HA       GLY  19  14.501  11.264   9.894
  157    H    ARG  20           H        ARG  20  17.054  10.837   8.035
  158    HA   ARG  20           HA       ARG  20  18.834  12.624   9.498
  159   1HB   ARG  20          1HB       ARG  20  19.198  10.918   7.016
  160   2HB   ARG  20          2HB       ARG  20  20.499  11.837   7.775
  161   1HG   ARG  20          1HG       ARG  20  20.220  10.594   9.855
  162   2HG   ARG  20          2HG       ARG  20  18.833   9.732   9.186
  163   1HD   ARG  20          1HD       ARG  20  21.655   9.615   8.077
  164   2HD   ARG  20          2HD       ARG  20  20.904   8.367   9.071
  165    HE   ARG  20           HE       ARG  20  19.276   8.952   6.758
  166   1HH1  ARG  20          1HH1      ARG  20  20.101   6.253   8.019
  167   2HH1  ARG  20          2HH1      ARG  20  20.977   5.548   6.701
  168   1HH2  ARG  20          1HH2      ARG  20  21.286   8.534   4.966
  169   2HH2  ARG  20          2HH2      ARG  20  21.648   6.840   4.973
  170    H    GLU  21           H        GLU  21  17.208  12.831   6.343
  171    HA   GLU  21           HA       GLU  21  17.933  15.707   6.368
  172   1HB   GLU  21          1HB       GLU  21  18.526  13.920   3.984
  173   2HB   GLU  21          2HB       GLU  21  18.762  15.667   4.056
  174   1HG   GLU  21          1HG       GLU  21  20.321  15.278   6.014
  175   2HG   GLU  21          2HG       GLU  21  20.213  13.552   5.666
  176    H    GLY  22           H        GLY  22  16.216  13.109   4.599
  177   1HA   GLY  22          1HA       GLY  22  14.160  13.197   3.455
  178   2HA   GLY  22          2HA       GLY  22  13.672  14.286   4.745
  179    H    ASP  23           H        ASP  23  16.382  15.499   3.131
  180    HA   ASP  23           HA       ASP  23  15.174  17.866   2.244
  181   1HB   ASP  23          1HB       ASP  23  17.656  17.406   2.306
  182   2HB   ASP  23          2HB       ASP  23  17.465  16.472   0.822
  183    H    LYS  24           H        LYS  24  15.980  15.047   0.178
  184    HA   LYS  24           HA       LYS  24  14.026  15.996  -1.833
  185   1HB   LYS  24          1HB       LYS  24  15.934  13.632  -1.789
  186   2HB   LYS  24          2HB       LYS  24  14.846  13.995  -3.129
  187   1HG   LYS  24          1HG       LYS  24  15.918  16.151  -3.480
  188   2HG   LYS  24          2HG       LYS  24  16.931  15.916  -2.055
  189   1HD   LYS  24          1HD       LYS  24  17.977  13.951  -3.108
  190   2HD   LYS  24          2HD       LYS  24  16.957  14.165  -4.531
  191   1HE   LYS  24          1HE       LYS  24  18.863  16.284  -3.501
  192   2HE   LYS  24          2HE       LYS  24  19.274  15.132  -4.772
  193   1HZ   LYS  24          1HZ       LYS  24  16.761  16.389  -5.252
  194   2HZ   LYS  24          2HZ       LYS  24  18.008  17.534  -5.104
  195   3HZ   LYS  24          3HZ       LYS  24  18.125  16.290  -6.255
  196    H    HIS  25           H        HIS  25  12.525  14.207  -2.703
  197    HA   HIS  25           HA       HIS  25  11.440  12.543  -0.444
  198   1HB   HIS  25          1HB       HIS  25   9.226  12.836  -1.469
  199   2HB   HIS  25          2HB       HIS  25   9.931  14.414  -1.121
  200    HD1  HIS  25           HD1      HIS  25  10.848  15.793  -3.160
  201    HD2  HIS  25           HD2      HIS  25   8.874  12.277  -4.218
  202    HE1  HIS  25           HE1      HIS  25  10.398  15.945  -5.647
  203    H    LYS  26           H        LYS  26  13.476  11.553  -1.989
  204    HA   LYS  26           HA       LYS  26  12.086   9.552  -3.718
  205   1HB   LYS  26          1HB       LYS  26  14.786  10.795  -4.291
  206   2HB   LYS  26          2HB       LYS  26  13.910   9.649  -5.306
  207   1HG   LYS  26          1HG       LYS  26  12.035  11.336  -5.446
  208   2HG   LYS  26          2HG       LYS  26  13.095  12.488  -4.635
  209   1HD   LYS  26          1HD       LYS  26  14.690  12.413  -6.432
  210   2HD   LYS  26          2HD       LYS  26  13.864  11.048  -7.185
  211   1HE   LYS  26          1HE       LYS  26  13.322  13.178  -8.329
  212   2HE   LYS  26          2HE       LYS  26  11.890  12.450  -7.603
  213   1HZ   LYS  26          1HZ       LYS  26  13.038  14.031  -5.648
  214   2HZ   LYS  26          2HZ       LYS  26  13.068  14.963  -7.068
  215   3HZ   LYS  26          3HZ       LYS  26  11.600  14.332  -6.501
  216    H    LEU  27           H        LEU  27  12.939   7.450  -3.602
  217    HA   LEU  27           HA       LEU  27  15.120   6.982  -1.584
  218   1HB   LEU  27          1HB       LEU  27  12.750   6.333  -0.862
  219   2HB   LEU  27          2HB       LEU  27  12.804   5.115  -2.134
  220    HG   LEU  27           HG       LEU  27  14.905   4.206  -1.098
  221   1HD1  LEU  27          1HD1      LEU  27  14.352   6.448   0.823
  222   2HD1  LEU  27          2HD1      LEU  27  14.992   4.943   1.479
  223   3HD1  LEU  27          3HD1      LEU  27  15.893   5.817   0.245
  224   1HD2  LEU  27          1HD2      LEU  27  12.405   4.317   0.619
  225   2HD2  LEU  27          2HD2      LEU  27  12.754   3.147  -0.653
  226   3HD2  LEU  27          3HD2      LEU  27  13.707   3.147   0.830
  227    H    LYS  28           H        LYS  28  16.683   5.433  -2.224
  228    HA   LYS  28           HA       LYS  28  16.600   4.737  -5.098
  229   1HB   LYS  28          1HB       LYS  28  18.796   4.380  -3.031
  230   2HB   LYS  28          2HB       LYS  28  18.962   4.053  -4.756
  231   1HG   LYS  28          1HG       LYS  28  18.677   6.345  -5.327
  232   2HG   LYS  28          2HG       LYS  28  18.070   6.749  -3.721
  233   1HD   LYS  28          1HD       LYS  28  20.249   6.348  -2.733
  234   2HD   LYS  28          2HD       LYS  28  20.880   5.754  -4.270
  235   1HE   LYS  28          1HE       LYS  28  19.839   8.563  -3.796
  236   2HE   LYS  28          2HE       LYS  28  21.544   8.113  -3.834
  237   1HZ   LYS  28          1HZ       LYS  28  20.186   7.112  -6.113
  238   2HZ   LYS  28          2HZ       LYS  28  19.957   8.790  -5.982
  239   3HZ   LYS  28          3HZ       LYS  28  21.528   8.147  -6.035
  240    H    LYS  29           H        LYS  29  16.974   2.518  -5.815
  241    HA   LYS  29           HA       LYS  29  15.405   0.551  -4.503
  242   1HB   LYS  29          1HB       LYS  29  16.780  -1.045  -6.024
  243   2HB   LYS  29          2HB       LYS  29  15.788   0.190  -6.796
  244   1HG   LYS  29          1HG       LYS  29  17.614   1.437  -7.492
  245   2HG   LYS  29          2HG       LYS  29  18.608   0.953  -6.126
  246   1HD   LYS  29          1HD       LYS  29  18.917  -1.276  -7.102
  247   2HD   LYS  29          2HD       LYS  29  17.882  -0.841  -8.459
  248   1HE   LYS  29          1HE       LYS  29  20.445   0.604  -7.733
  249   2HE   LYS  29          2HE       LYS  29  20.317  -0.628  -8.988
  250   1HZ   LYS  29          1HZ       LYS  29  18.373   1.517  -9.136
  251   2HZ   LYS  29          2HZ       LYS  29  19.978   1.980  -9.424
  252   3HZ   LYS  29          3HZ       LYS  29  19.263   0.766 -10.373
  253    H    SER  30           H        SER  30  18.901   1.141  -4.425
  254    HA   SER  30           HA       SER  30  19.721  -1.158  -3.021
  255   1HB   SER  30          1HB       SER  30  21.217   0.569  -4.058
  256   2HB   SER  30          2HB       SER  30  20.872   1.620  -2.687
  257    HG   SER  30           HG       SER  30  21.595  -0.950  -2.020
  258    H    GLU  31           H        GLU  31  18.462   1.919  -1.727
  259    HA   GLU  31           HA       GLU  31  18.907   0.981   1.004
  260   1HB   GLU  31          1HB       GLU  31  17.572   3.450  -0.137
  261   2HB   GLU  31          2HB       GLU  31  17.516   3.096   1.590
  262   1HG   GLU  31          1HG       GLU  31  20.100   3.201   0.018
  263   2HG   GLU  31          2HG       GLU  31  19.430   4.601   0.856
  264    H    LEU  32           H        LEU  32  16.173   1.338  -1.209
  265    HA   LEU  32           HA       LEU  32  14.076   0.641   0.583
  266   1HB   LEU  32          1HB       LEU  32  14.009   1.368  -1.952
  267   2HB   LEU  32          2HB       LEU  32  14.144  -0.358  -2.271
  268    HG   LEU  32           HG       LEU  32  12.013   0.909  -0.521
  269   1HD1  LEU  32          1HD1      LEU  32  12.044   0.079  -3.426
  270   2HD1  LEU  32          2HD1      LEU  32  10.543   0.177  -2.508
  271   3HD1  LEU  32          3HD1      LEU  32  11.534   1.617  -2.731
  272   1HD2  LEU  32          1HD2      LEU  32  12.689  -1.914  -1.320
  273   2HD2  LEU  32          2HD2      LEU  32  12.084  -1.296   0.217
  274   3HD2  LEU  32          3HD2      LEU  32  10.987  -1.482  -1.145
  275    H    LYS  33           H        LYS  33  16.218  -1.480  -1.370
  276    HA   LYS  33           HA       LYS  33  15.055  -3.917  -0.656
  277   1HB   LYS  33          1HB       LYS  33  17.023  -3.556  -2.222
  278   2HB   LYS  33          2HB       LYS  33  18.047  -3.456  -0.790
  279   1HG   LYS  33          1HG       LYS  33  17.319  -5.707  -0.101
  280   2HG   LYS  33          2HG       LYS  33  16.283  -5.810  -1.525
  281   1HD   LYS  33          1HD       LYS  33  18.294  -5.521  -2.970
  282   2HD   LYS  33          2HD       LYS  33  19.303  -5.538  -1.523
  283   1HE   LYS  33          1HE       LYS  33  18.211  -7.798  -0.980
  284   2HE   LYS  33          2HE       LYS  33  17.609  -7.779  -2.637
  285   1HZ   LYS  33          1HZ       LYS  33  20.329  -7.096  -2.656
  286   2HZ   LYS  33          2HZ       LYS  33  20.145  -8.515  -1.738
  287   3HZ   LYS  33          3HZ       LYS  33  19.578  -8.460  -3.335
  288    H    GLU  34           H        GLU  34  17.741  -2.276   1.044
  289    HA   GLU  34           HA       GLU  34  17.996  -3.996   3.219
  290   1HB   GLU  34          1HB       GLU  34  18.177  -0.973   3.143
  291   2HB   GLU  34          2HB       GLU  34  18.603  -1.913   4.573
  292   1HG   GLU  34          1HG       GLU  34  20.320  -3.109   3.356
  293   2HG   GLU  34          2HG       GLU  34  19.815  -2.373   1.834
  294    H    LEU  35           H        LEU  35  15.441  -1.577   2.715
  295    HA   LEU  35           HA       LEU  35  14.310  -1.871   5.372
  296   1HB   LEU  35          1HB       LEU  35  13.374  -0.697   2.771
  297   2HB   LEU  35          2HB       LEU  35  12.165  -1.027   4.006
  298    HG   LEU  35           HG       LEU  35  14.676   0.466   4.766
  299   1HD1  LEU  35          1HD1      LEU  35  13.794   1.619   2.761
  300   2HD1  LEU  35          2HD1      LEU  35  12.207   1.719   3.524
  301   3HD1  LEU  35          3HD1      LEU  35  13.574   2.593   4.215
  302   1HD2  LEU  35          1HD2      LEU  35  13.021  -0.304   6.490
  303   2HD2  LEU  35          2HD2      LEU  35  13.186   1.450   6.439
  304   3HD2  LEU  35          3HD2      LEU  35  11.789   0.673   5.695
  305    H    ILE  36           H        ILE  36  13.636  -3.516   2.259
  306    HA   ILE  36           HA       ILE  36  11.406  -5.057   3.096
  307    HB   ILE  36           HB       ILE  36  13.662  -6.012   1.323
  308   1HG1  ILE  36          1HG1      ILE  36  11.301  -4.204   0.719
  309   2HG1  ILE  36          2HG1      ILE  36  13.009  -3.799   0.567
  310   1HG2  ILE  36          1HG2      ILE  36  11.803  -7.602   2.060
  311   2HG2  ILE  36          2HG2      ILE  36  10.688  -6.563   1.173
  312   3HG2  ILE  36          3HG2      ILE  36  11.984  -7.400   0.319
  313   1HD1  ILE  36          1HD1      ILE  36  13.155  -5.767  -1.086
  314   2HD1  ILE  36          2HD1      ILE  36  11.392  -5.718  -1.111
  315   3HD1  ILE  36          3HD1      ILE  36  12.321  -4.317  -1.644
  316    H    ASN  37           H        ASN  37  14.870  -5.506   3.633
  317    HA   ASN  37           HA       ASN  37  14.748  -8.168   4.638
  318   1HB   ASN  37          1HB       ASN  37  16.740  -6.003   5.350
  319   2HB   ASN  37          2HB       ASN  37  16.981  -7.743   5.507
  320   1HD2  ASN  37          2HD2      ASN  37  15.582  -8.354   2.942
  321   2HD2  ASN  37          1HD2      ASN  37  16.644  -7.871   1.708
  322    H    ASN  38           H        ASN  38  14.708  -5.042   6.401
  323    HA   ASN  38           HA       ASN  38  14.253  -6.507   8.942
  324   1HB   ASN  38          1HB       ASN  38  14.629  -3.554   8.378
  325   2HB   ASN  38          2HB       ASN  38  14.509  -4.278   9.982
  326   1HD2  ASN  38          2HD2      ASN  38  16.415  -4.773   6.947
  327   2HD2  ASN  38          1HD2      ASN  38  17.875  -5.098   7.750
  328    H    GLU  39           H        GLU  39  12.370  -4.846   6.549
  329    HA   GLU  39           HA       GLU  39  10.171  -4.319   8.489
  330   1HB   GLU  39          1HB       GLU  39  10.393  -3.693   5.532
  331   2HB   GLU  39          2HB       GLU  39   9.090  -3.172   6.600
  332   1HG   GLU  39          1HG       GLU  39  11.992  -2.519   7.145
  333   2HG   GLU  39          2HG       GLU  39  10.944  -1.462   6.198
  334    H    LEU  40           H        LEU  40  11.001  -6.505   5.859
  335    HA   LEU  40           HA       LEU  40   8.338  -7.863   6.213
  336   1HB   LEU  40          1HB       LEU  40   9.960  -7.213   3.786
  337   2HB   LEU  40          2HB       LEU  40   9.179  -8.790   3.792
  338    HG   LEU  40           HG       LEU  40   7.001  -7.787   4.120
  339   1HD1  LEU  40          1HD1      LEU  40   8.618  -5.310   4.660
  340   2HD1  LEU  40          2HD1      LEU  40   7.001  -5.136   3.977
  341   3HD1  LEU  40          3HD1      LEU  40   7.218  -5.945   5.524
  342   1HD2  LEU  40          1HD2      LEU  40   8.090  -7.826   1.815
  343   2HD2  LEU  40          2HD2      LEU  40   6.764  -6.681   2.009
  344   3HD2  LEU  40          3HD2      LEU  40   8.433  -6.111   2.044
  345    H    SER  41           H        SER  41  10.761  -8.251   7.797
  346    HA   SER  41           HA       SER  41  12.110 -10.665   6.940
  347   1HB   SER  41          1HB       SER  41  13.262 -10.525   8.960
  348   2HB   SER  41          2HB       SER  41  12.767  -8.848   8.746
  349    HG   SER  41           HG       SER  41  11.742  -9.080  10.556
  350    H    HIS  42           H        HIS  42   9.343 -10.026   9.114
  351    HA   HIS  42           HA       HIS  42   9.068 -12.769   9.946
  352   1HB   HIS  42          1HB       HIS  42   7.126 -10.446   9.908
  353   2HB   HIS  42          2HB       HIS  42   6.736 -12.021  10.601
  354    HD1  HIS  42           HD1      HIS  42  10.249 -10.915  10.971
  355    HD2  HIS  42           HD2      HIS  42   6.737 -10.707  13.209
  356    HE1  HIS  42           HE1      HIS  42  10.933 -10.254  13.319
  357    H    PHE  43           H        PHE  43   7.285 -10.837   7.508
  358    HA   PHE  43           HA       PHE  43   5.603 -12.919   6.585
  359   1HB   PHE  43          1HB       PHE  43   6.780 -10.511   5.181
  360   2HB   PHE  43          2HB       PHE  43   5.639 -11.600   4.390
  361    HD1  PHE  43           HD1      PHE  43   3.345 -11.934   5.385
  362    HD2  PHE  43           HD2      PHE  43   6.048  -8.910   6.798
  363    HE1  PHE  43           HE1      PHE  43   1.461 -10.769   6.495
  364    HE2  PHE  43           HE2      PHE  43   4.163  -7.745   7.909
  365    HZ   PHE  43           HZ       PHE  43   1.869  -8.673   7.756
  366    H    LEU  44           H        LEU  44   8.976 -12.242   5.924
  367    HA   LEU  44           HA       LEU  44   9.435 -13.683   3.588
  368   1HB   LEU  44          1HB       LEU  44  11.035 -12.448   5.406
  369   2HB   LEU  44          2HB       LEU  44  11.409 -14.119   5.797
  370    HG   LEU  44           HG       LEU  44  12.994 -13.322   4.142
  371   1HD1  LEU  44          1HD1      LEU  44  11.981 -15.671   3.987
  372   2HD1  LEU  44          2HD1      LEU  44  11.044 -15.059   2.624
  373   3HD1  LEU  44          3HD1      LEU  44  12.804 -15.068   2.550
  374   1HD2  LEU  44          1HD2      LEU  44  11.076 -11.649   3.216
  375   2HD2  LEU  44          2HD2      LEU  44  12.475 -12.113   2.255
  376   3HD2  LEU  44          3HD2      LEU  44  10.931 -12.924   2.007
  377    H    GLU  45           H        GLU  45   8.477 -14.926   6.685
  378    HA   GLU  45           HA       GLU  45   9.342 -17.661   6.131
  379   1HB   GLU  45          1HB       GLU  45   9.091 -16.660   8.450
  380   2HB   GLU  45          2HB       GLU  45   7.346 -16.736   8.210
  381   1HG   GLU  45          1HG       GLU  45   9.113 -19.170   7.876
  382   2HG   GLU  45          2HG       GLU  45   8.421 -18.721   9.433
  383    H    GLU  46           H        GLU  46   6.272 -15.876   6.049
  384    HA   GLU  46           HA       GLU  46   4.783 -18.247   5.185
  385   1HB   GLU  46          1HB       GLU  46   4.073 -15.324   5.488
  386   2HB   GLU  46          2HB       GLU  46   2.940 -16.502   4.826
  387   1HG   GLU  46          1HG       GLU  46   3.141 -17.856   6.879
  388   2HG   GLU  46          2HG       GLU  46   4.272 -16.678   7.545
  389    H    ILE  47           H        ILE  47   6.689 -18.213   3.375
  390    HA   ILE  47           HA       ILE  47   5.531 -16.893   0.930
  391    HB   ILE  47           HB       ILE  47   8.415 -17.677   1.461
  392   1HG1  ILE  47          1HG1      ILE  47   7.824 -15.757   2.835
  393   2HG1  ILE  47          2HG1      ILE  47   8.812 -15.206   1.486
  394   1HG2  ILE  47          1HG2      ILE  47   7.042 -16.288  -0.853
  395   2HG2  ILE  47          2HG2      ILE  47   8.791 -16.298  -0.626
  396   3HG2  ILE  47          3HG2      ILE  47   7.927 -17.813  -0.890
  397   1HD1  ILE  47          1HD1      ILE  47   6.469 -14.818   0.316
  398   2HD1  ILE  47          2HD1      ILE  47   5.877 -14.802   1.975
  399   3HD1  ILE  47          3HD1      ILE  47   7.090 -13.634   1.462
  400    H    LYS  48           H        LYS  48   5.723 -18.187  -1.054
  401    HA   LYS  48           HA       LYS  48   6.331 -21.072  -0.686
  402   1HB   LYS  48          1HB       LYS  48   3.881 -20.717  -0.200
  403   2HB   LYS  48          2HB       LYS  48   3.696 -20.116  -1.848
  404   1HG   LYS  48          1HG       LYS  48   4.631 -22.273  -2.693
  405   2HG   LYS  48          2HG       LYS  48   4.662 -22.875  -1.038
  406   1HD   LYS  48          1HD       LYS  48   2.149 -21.841  -2.382
  407   2HD   LYS  48          2HD       LYS  48   2.613 -23.541  -2.390
  408   1HE   LYS  48          1HE       LYS  48   1.193 -23.437  -0.532
  409   2HE   LYS  48          2HE       LYS  48   2.771 -23.230   0.223
  410   1HZ   LYS  48          1HZ       LYS  48   1.726 -20.745  -0.671
  411   2HZ   LYS  48          2HZ       LYS  48   0.628 -21.517   0.370
  412   3HZ   LYS  48          3HZ       LYS  48   2.216 -21.204   0.887
  413    H    GLU  49           H        GLU  49   5.075 -18.639  -3.000
  414    HA   GLU  49           HA       GLU  49   6.338 -20.033  -5.251
  415   1HB   GLU  49          1HB       GLU  49   4.155 -18.523  -5.194
  416   2HB   GLU  49          2HB       GLU  49   5.301 -17.206  -5.425
  417   1HG   GLU  49          1HG       GLU  49   4.567 -17.921  -7.610
  418   2HG   GLU  49          2HG       GLU  49   6.227 -18.482  -7.408
  419    H    GLN  50           H        GLN  50   8.448 -19.844  -3.891
  420    HA   GLN  50           HA       GLN  50   9.888 -17.558  -3.376
  421   1HB   GLN  50          1HB       GLN  50  10.940 -20.097  -4.653
  422   2HB   GLN  50          2HB       GLN  50  11.939 -18.873  -3.868
  423   1HG   GLN  50          1HG       GLN  50  10.689 -19.214  -1.759
  424   2HG   GLN  50          2HG       GLN  50   9.722 -20.463  -2.544
  425   1HE2  GLN  50          2HE2      GLN  50  10.511 -22.551  -2.273
  426   2HE2  GLN  50          1HE2      GLN  50  12.127 -22.947  -1.938
  427    H    GLU  51           H        GLU  51   8.994 -18.731  -6.538
  428    HA   GLU  51           HA       GLU  51  11.022 -17.209  -7.964
  429   1HB   GLU  51          1HB       GLU  51   8.383 -18.219  -9.068
  430   2HB   GLU  51          2HB       GLU  51   9.841 -17.830  -9.981
  431   1HG   GLU  51          1HG       GLU  51   9.521 -20.080  -7.973
  432   2HG   GLU  51          2HG       GLU  51   9.692 -20.250  -9.719
  433    H    VAL  52           H        VAL  52   7.965 -16.371  -6.550
  434    HA   VAL  52           HA       VAL  52   7.596 -13.982  -8.217
  435    HB   VAL  52           HB       VAL  52   6.404 -14.894  -5.578
  436   1HG1  VAL  52          1HG1      VAL  52   5.987 -12.334  -7.139
  437   2HG1  VAL  52          2HG1      VAL  52   4.790 -12.950  -5.999
  438   3HG1  VAL  52          3HG1      VAL  52   6.401 -12.508  -5.434
  439   1HG2  VAL  52          1HG2      VAL  52   5.778 -15.954  -7.852
  440   2HG2  VAL  52          2HG2      VAL  52   4.458 -15.371  -6.839
  441   3HG2  VAL  52          3HG2      VAL  52   5.006 -14.411  -8.213
  442    H    VAL  53           H        VAL  53   8.717 -14.606  -4.849
  443    HA   VAL  53           HA       VAL  53   9.496 -11.905  -4.365
  444    HB   VAL  53           HB       VAL  53  10.731 -14.427  -3.214
  445   1HG1  VAL  53          1HG1      VAL  53  11.988 -12.347  -2.767
  446   2HG1  VAL  53          2HG1      VAL  53  10.519 -11.594  -2.146
  447   3HG1  VAL  53          3HG1      VAL  53  11.237 -12.962  -1.295
  448   1HG2  VAL  53          1HG2      VAL  53   8.290 -12.826  -2.388
  449   2HG2  VAL  53          2HG2      VAL  53   8.321 -14.508  -2.918
  450   3HG2  VAL  53          3HG2      VAL  53   9.051 -14.055  -1.378
  451    H    ASP  54           H        ASP  54  11.092 -14.612  -5.944
  452    HA   ASP  54           HA       ASP  54  13.736 -13.570  -6.029
  453   1HB   ASP  54          1HB       ASP  54  12.964 -15.909  -6.686
  454   2HB   ASP  54          2HB       ASP  54  12.446 -15.209  -8.220
  455    H    LYS  55           H        LYS  55  11.044 -13.227  -8.374
  456    HA   LYS  55           HA       LYS  55  12.553 -11.581 -10.179
  457   1HB   LYS  55          1HB       LYS  55   9.576 -11.951  -9.750
  458   2HB   LYS  55          2HB       LYS  55  10.219 -10.883 -10.998
  459   1HG   LYS  55          1HG       LYS  55  11.248 -12.672 -12.164
  460   2HG   LYS  55          2HG       LYS  55  11.109 -13.762 -10.785
  461   1HD   LYS  55          1HD       LYS  55   9.430 -14.223 -12.596
  462   2HD   LYS  55          2HD       LYS  55   8.698 -13.862 -11.032
  463   1HE   LYS  55          1HE       LYS  55   7.691 -12.670 -13.073
  464   2HE   LYS  55          2HE       LYS  55   8.114 -11.655 -11.695
  465   1HZ   LYS  55          1HZ       LYS  55  10.150 -12.125 -13.745
  466   2HZ   LYS  55          2HZ       LYS  55   8.884 -11.053 -14.110
  467   3HZ   LYS  55          3HZ       LYS  55   9.886 -10.756 -12.774
  468    H    VAL  56           H        VAL  56  10.833 -10.830  -7.216
  469    HA   VAL  56           HA       VAL  56  10.608  -7.976  -7.630
  470    HB   VAL  56           HB       VAL  56  10.932  -9.625  -5.106
  471   1HG1  VAL  56          1HG1      VAL  56  10.343  -6.697  -5.576
  472   2HG1  VAL  56          2HG1      VAL  56   9.908  -7.514  -4.075
  473   3HG1  VAL  56          3HG1      VAL  56  11.600  -7.402  -4.560
  474   1HG2  VAL  56          1HG2      VAL  56   8.878  -9.978  -6.579
  475   2HG2  VAL  56          2HG2      VAL  56   8.543  -9.466  -4.926
  476   3HG2  VAL  56          3HG2      VAL  56   8.458  -8.299  -6.245
  477    H    MET  57           H        MET  57  13.037  -9.915  -5.848
  478    HA   MET  57           HA       MET  57  14.848  -7.842  -5.318
  479   1HB   MET  57          1HB       MET  57  15.525 -10.718  -6.006
  480   2HB   MET  57          2HB       MET  57  16.556  -9.593  -5.120
  481   1HG   MET  57          1HG       MET  57  13.771 -10.330  -4.194
  482   2HG   MET  57          2HG       MET  57  15.210 -11.212  -3.682
  483   1HE   MET  57          1HE       MET  57  14.139 -10.608  -1.322
  484   2HE   MET  57          2HE       MET  57  14.039  -8.981  -0.652
  485   3HE   MET  57          3HE       MET  57  12.955  -9.457  -1.958
  486    H    GLU  58           H        GLU  58  14.283  -9.503  -8.371
  487    HA   GLU  58           HA       GLU  58  16.708  -8.289  -9.569
  488   1HB   GLU  58          1HB       GLU  58  15.994 -10.588 -10.276
  489   2HB   GLU  58          2HB       GLU  58  14.498  -9.894 -10.905
  490   1HG   GLU  58          1HG       GLU  58  15.739  -8.517 -12.480
  491   2HG   GLU  58          2HG       GLU  58  17.272  -9.053 -11.792
  492    H    THR  59           H        THR  59  13.216  -7.758  -9.534
  493    HA   THR  59           HA       THR  59  13.332  -5.752 -11.633
  494    HB   THR  59           HB       THR  59  11.274  -5.771  -9.421
  495    HG1  THR  59           HG1      THR  59  10.356  -7.513 -10.244
  496   1HG2  THR  59          1HG2      THR  59  11.343  -4.022 -11.280
  497   2HG2  THR  59          2HG2      THR  59  10.939  -5.329 -12.392
  498   3HG2  THR  59          3HG2      THR  59   9.821  -4.893 -11.100
  499    H    LEU  60           H        LEU  60  13.488  -5.581  -8.044
  500    HA   LEU  60           HA       LEU  60  13.733  -2.716  -7.920
  501   1HB   LEU  60          1HB       LEU  60  14.954  -4.856  -6.148
  502   2HB   LEU  60          2HB       LEU  60  14.802  -3.149  -5.740
  503    HG   LEU  60           HG       LEU  60  12.393  -4.829  -6.467
  504   1HD1  LEU  60          1HD1      LEU  60  13.566  -4.365  -3.708
  505   2HD1  LEU  60          2HD1      LEU  60  12.017  -5.139  -4.045
  506   3HD1  LEU  60          3HD1      LEU  60  13.518  -5.908  -4.560
  507   1HD2  LEU  60          1HD2      LEU  60  12.832  -2.198  -5.021
  508   2HD2  LEU  60          2HD2      LEU  60  11.920  -2.478  -6.503
  509   3HD2  LEU  60          3HD2      LEU  60  11.303  -3.070  -4.964
  510    H    ASP  61           H        ASP  61  16.294  -5.229  -7.849
  511    HA   ASP  61           HA       ASP  61  18.495  -3.503  -8.048
  512   1HB   ASP  61          1HB       ASP  61  18.729  -5.937  -7.744
  513   2HB   ASP  61          2HB       ASP  61  18.136  -6.206  -9.383
  514    H    GLU  62           H        GLU  62  16.070  -4.242 -10.413
  515    HA   GLU  62           HA       GLU  62  17.676  -2.953 -12.580
  516   1HB   GLU  62          1HB       GLU  62  15.098  -4.497 -12.579
  517   2HB   GLU  62          2HB       GLU  62  15.772  -3.739 -14.014
  518   1HG   GLU  62          1HG       GLU  62  17.345  -5.722 -12.359
  519   2HG   GLU  62          2HG       GLU  62  16.315  -6.233 -13.697
  520    H    ASP  63           H        ASP  63  16.742  -1.421 -10.528
  521    HA   ASP  63           HA       ASP  63  14.349  -0.011 -10.595
  522   1HB   ASP  63          1HB       ASP  63  16.137   0.554  -9.077
  523   2HB   ASP  63          2HB       ASP  63  17.117   1.161 -10.411
  524    H    GLY  64           H        GLY  64  17.099   0.268 -12.812
  525   1HA   GLY  64          1HA       GLY  64  17.358   1.364 -14.847
  526   2HA   GLY  64          2HA       GLY  64  15.663   0.911 -15.093
  527    H    ASP  65           H        ASP  65  15.430   2.820 -12.443
  528    HA   ASP  65           HA       ASP  65  15.051   5.268 -14.101
  529   1HB   ASP  65          1HB       ASP  65  13.800   4.592 -11.429
  530   2HB   ASP  65          2HB       ASP  65  13.377   5.947 -12.477
  531    H    GLY  66           H        GLY  66  17.213   4.128 -11.608
  532   1HA   GLY  66          1HA       GLY  66  18.935   5.332 -10.594
  533   2HA   GLY  66          2HA       GLY  66  18.299   6.789 -11.355
  534    H    GLU  67           H        GLU  67  15.575   6.337 -10.190
  535    HA   GLU  67           HA       GLU  67  16.106   6.589  -7.274
  536   1HB   GLU  67          1HB       GLU  67  14.947   8.748  -9.044
  537   2HB   GLU  67          2HB       GLU  67  14.563   8.687  -7.326
  538   1HG   GLU  67          1HG       GLU  67  17.393   8.729  -8.408
  539   2HG   GLU  67          2HG       GLU  67  16.519  10.170  -7.896
  540    H    CYS  68           H        CYS  68  14.486   5.565  -6.121
  541    HA   CYS  68           HA       CYS  68  11.987   4.835  -7.595
  542   1HB   CYS  68          1HB       CYS  68  13.186   3.682  -5.052
  543   2HB   CYS  68          2HB       CYS  68  11.711   3.113  -5.832
  544    HG   CYS  68           HG       CYS  68  13.220   2.489  -7.947
  545    H    ASP  69           H        ASP  69  10.152   5.924  -7.033
  546    HA   ASP  69           HA       ASP  69  10.214   7.806  -4.789
  547   1HB   ASP  69          1HB       ASP  69   7.884   7.074  -6.584
  548   2HB   ASP  69          2HB       ASP  69   8.041   8.521  -5.588
  549    H    PHE  70           H        PHE  70   7.823   7.787  -3.605
  550    HA   PHE  70           HA       PHE  70   7.902   5.384  -1.956
  551   1HB   PHE  70          1HB       PHE  70   7.304   7.702  -1.103
  552   2HB   PHE  70          2HB       PHE  70   5.790   7.570  -1.995
  553    HD1  PHE  70           HD1      PHE  70   4.211   5.647  -1.458
  554    HD2  PHE  70           HD2      PHE  70   7.564   6.678   1.023
  555    HE1  PHE  70           HE1      PHE  70   3.204   4.389   0.428
  556    HE2  PHE  70           HE2      PHE  70   6.555   5.423   2.908
  557    HZ   PHE  70           HZ       PHE  70   4.377   4.277   2.610
  558    H    GLN  71           H        GLN  71   5.858   6.604  -4.568
  559    HA   GLN  71           HA       GLN  71   3.722   4.743  -4.368
  560   1HB   GLN  71          1HB       GLN  71   4.031   6.706  -6.029
  561   2HB   GLN  71          2HB       GLN  71   4.957   5.566  -7.004
  562   1HG   GLN  71          1HG       GLN  71   2.741   5.392  -7.834
  563   2HG   GLN  71          2HG       GLN  71   2.928   3.992  -6.778
  564   1HE2  GLN  71          2HE2      GLN  71   0.328   4.783  -7.180
  565   2HE2  GLN  71          1HE2      GLN  71  -0.282   5.589  -5.816
  566    H    GLU  72           H        GLU  72   6.992   4.394  -5.679
  567    HA   GLU  72           HA       GLU  72   6.527   1.730  -6.739
  568   1HB   GLU  72          1HB       GLU  72   9.140   3.086  -5.990
  569   2HB   GLU  72          2HB       GLU  72   8.975   1.636  -6.982
  570   1HG   GLU  72          1HG       GLU  72   7.648   4.259  -7.696
  571   2HG   GLU  72          2HG       GLU  72   9.258   3.820  -8.267
  572    H    PHE  73           H        PHE  73   7.281   3.015  -3.616
  573    HA   PHE  73           HA       PHE  73   8.232   0.453  -2.491
  574   1HB   PHE  73          1HB       PHE  73   9.017   2.524  -1.442
  575   2HB   PHE  73          2HB       PHE  73   7.358   3.074  -1.220
  576    HD1  PHE  73           HD1      PHE  73   9.729   0.340  -0.283
  577    HD2  PHE  73           HD2      PHE  73   6.149   2.490   0.725
  578    HE1  PHE  73           HE1      PHE  73   9.642  -0.828   1.903
  579    HE2  PHE  73           HE2      PHE  73   6.063   1.323   2.911
  580    HZ   PHE  73           HZ       PHE  73   7.810  -0.336   3.501
  581    H    MET  74           H        MET  74   5.112   2.185  -2.521
  582    HA   MET  74           HA       MET  74   3.892   0.130  -0.877
  583   1HB   MET  74          1HB       MET  74   2.979   2.522  -1.497
  584   2HB   MET  74          2HB       MET  74   2.345   1.715  -2.931
  585   1HG   MET  74          1HG       MET  74   0.596   1.613  -1.308
  586   2HG   MET  74          2HG       MET  74   1.310   0.001  -1.342
  587   1HE   MET  74          1HE       MET  74   2.511  -1.130   0.530
  588   2HE   MET  74          2HE       MET  74   1.995  -0.704   2.167
  589   3HE   MET  74          3HE       MET  74   0.798  -0.960   0.900
  590    H    ALA  75           H        ALA  75   3.798   0.631  -4.478
  591    HA   ALA  75           HA       ALA  75   2.432  -1.751  -5.098
  592   1HB   ALA  75          1HB       ALA  75   4.665  -0.333  -6.573
  593   2HB   ALA  75          2HB       ALA  75   3.697  -1.637  -7.261
  594   3HB   ALA  75          3HB       ALA  75   2.932  -0.113  -6.810
  595    H    PHE  76           H        PHE  76   5.981  -1.368  -4.664
  596    HA   PHE  76           HA       PHE  76   6.451  -4.162  -5.203
  597   1HB   PHE  76          1HB       PHE  76   8.073  -1.904  -4.093
  598   2HB   PHE  76          2HB       PHE  76   8.636  -3.528  -3.716
  599    HD1  PHE  76           HD1      PHE  76   8.393  -5.194  -5.899
  600    HD2  PHE  76           HD2      PHE  76   9.058  -0.949  -5.998
  601    HE1  PHE  76           HE1      PHE  76   9.359  -5.394  -8.165
  602    HE2  PHE  76           HE2      PHE  76  10.028  -1.155  -8.266
  603    HZ   PHE  76           HZ       PHE  76  10.181  -3.377  -9.350
  604    H    VAL  77           H        VAL  77   5.691  -2.378  -2.268
  605    HA   VAL  77           HA       VAL  77   6.265  -4.537  -0.443
  606    HB   VAL  77           HB       VAL  77   4.493  -2.089  -0.286
  607   1HG1  VAL  77          1HG1      VAL  77   4.816  -4.325   1.726
  608   2HG1  VAL  77          2HG1      VAL  77   4.338  -2.696   2.205
  609   3HG1  VAL  77          3HG1      VAL  77   3.320  -3.628   1.107
  610   1HG2  VAL  77          1HG2      VAL  77   7.096  -2.087  -0.131
  611   2HG2  VAL  77          2HG2      VAL  77   6.187  -1.220   1.106
  612   3HG2  VAL  77          3HG2      VAL  77   6.853  -2.815   1.456
  613    H    SER  78           H        SER  78   3.480  -3.694  -2.435
  614    HA   SER  78           HA       SER  78   1.670  -5.592  -1.218
  615   1HB   SER  78          1HB       SER  78   0.996  -3.613  -2.636
  616   2HB   SER  78          2HB       SER  78   1.578  -4.499  -4.042
  617    HG   SER  78           HG       SER  78  -0.334  -5.365  -4.021
  618    H    MET  79           H        MET  79   3.463  -5.690  -4.333
  619    HA   MET  79           HA       MET  79   2.758  -8.248  -5.161
  620   1HB   MET  79          1HB       MET  79   5.453  -6.885  -5.398
  621   2HB   MET  79          2HB       MET  79   4.965  -8.304  -6.323
  622   1HG   MET  79          1HG       MET  79   3.324  -7.114  -7.522
  623   2HG   MET  79          2HG       MET  79   3.272  -5.807  -6.337
  624   1HE   MET  79          1HE       MET  79   4.816  -7.386  -9.355
  625   2HE   MET  79          2HE       MET  79   6.384  -6.603  -9.596
  626   3HE   MET  79          3HE       MET  79   6.154  -7.729  -8.261
  627    H    VAL  80           H        VAL  80   5.278  -7.396  -2.794
  628    HA   VAL  80           HA       VAL  80   6.186 -10.149  -2.534
  629    HB   VAL  80           HB       VAL  80   6.537  -7.851  -0.581
  630   1HG1  VAL  80          1HG1      VAL  80   7.921 -10.517  -0.966
  631   2HG1  VAL  80          2HG1      VAL  80   8.610  -9.209  -0.005
  632   3HG1  VAL  80          3HG1      VAL  80   7.077  -9.940   0.471
  633   1HG2  VAL  80          1HG2      VAL  80   7.343  -7.483  -2.996
  634   2HG2  VAL  80          2HG2      VAL  80   8.556  -7.306  -1.728
  635   3HG2  VAL  80          3HG2      VAL  80   8.496  -8.782  -2.691
  636    H    THR  81           H        THR  81   4.287  -8.050  -0.307
  637    HA   THR  81           HA       THR  81   3.653 -10.096   1.540
  638    HB   THR  81           HB       THR  81   1.533  -8.642   1.903
  639    HG1  THR  81           HG1      THR  81   1.577  -7.734  -0.195
  640   1HG2  THR  81          1HG2      THR  81   4.362  -7.615   2.122
  641   2HG2  THR  81          2HG2      THR  81   2.990  -6.728   2.786
  642   3HG2  THR  81          3HG2      THR  81   3.368  -8.344   3.384
  643    H    THR  82           H        THR  82   2.072  -9.136  -1.486
  644    HA   THR  82           HA       THR  82  -0.078 -11.069  -1.230
  645    HB   THR  82           HB       THR  82  -0.466 -10.531  -3.655
  646    HG1  THR  82           HG1      THR  82   0.861  -8.753  -4.414
  647   1HG2  THR  82          1HG2      THR  82  -0.140  -8.314  -1.629
  648   2HG2  THR  82          2HG2      THR  82  -0.862  -8.037  -3.213
  649   3HG2  THR  82          3HG2      THR  82  -1.617  -9.162  -2.084
  650    H    ALA  83           H        ALA  83   3.220 -11.210  -2.293
  651    HA   ALA  83           HA       ALA  83   3.124 -13.346  -4.153
  652   1HB   ALA  83          1HB       ALA  83   5.182 -12.026  -3.499
  653   2HB   ALA  83          2HB       ALA  83   5.247 -12.981  -2.020
  654   3HB   ALA  83          3HB       ALA  83   5.434 -13.767  -3.587
  655    H    CYS  84           H        CYS  84   2.671 -13.294  -0.702
  656    HA   CYS  84           HA       CYS  84   3.048 -16.139  -0.284
  657   1HB   CYS  84          1HB       CYS  84   3.216 -14.642   1.616
  658   2HB   CYS  84          2HB       CYS  84   1.591 -14.023   1.328
  659    HG   CYS  84           HG       CYS  84   1.149 -15.822   3.064
  660    H    HIS  85           H        HIS  85   1.386 -17.733  -0.048
  661    HA   HIS  85           HA       HIS  85  -0.629 -17.837  -1.949
  662   1HB   HIS  85          1HB       HIS  85   0.036 -19.768  -0.566
  663   2HB   HIS  85          2HB       HIS  85  -0.748 -19.036   0.834
  664    HD1  HIS  85           HD1      HIS  85  -1.814 -19.776  -2.767
  665    HD2  HIS  85           HD2      HIS  85  -3.276 -20.082   1.125
  666    HE1  HIS  85           HE1      HIS  85  -4.132 -20.779  -2.950
  667    H    GLU  86           H        GLU  86  -3.067 -17.797  -1.551
  668    HA   GLU  86           HA       GLU  86  -3.999 -15.241  -0.970
  669   1HB   GLU  86          1HB       GLU  86  -5.435 -17.886  -0.598
  670   2HB   GLU  86          2HB       GLU  86  -6.235 -16.313  -0.575
  671   1HG   GLU  86          1HG       GLU  86  -5.434 -15.857  -2.857
  672   2HG   GLU  86          2HG       GLU  86  -4.610 -17.417  -2.886
  673    H    PHE  87           H        PHE  87  -3.480 -14.175   0.892
  674    HA   PHE  87           HA       PHE  87  -3.138 -15.445   3.440
  675   1HB   PHE  87          1HB       PHE  87  -3.236 -13.100   4.337
  676   2HB   PHE  87          2HB       PHE  87  -2.087 -13.304   3.016
  677    HD1  PHE  87           HD1      PHE  87  -2.558 -12.408   0.777
  678    HD2  PHE  87           HD2      PHE  87  -5.298 -11.844   4.036
  679    HE1  PHE  87           HE1      PHE  87  -3.734 -10.649  -0.517
  680    HE2  PHE  87           HE2      PHE  87  -6.474 -10.085   2.743
  681    HZ   PHE  87           HZ       PHE  87  -5.692  -9.487   0.467
  682    H    PHE  88           H        PHE  88  -5.950 -14.306   1.737
  683    HA   PHE  88           HA       PHE  88  -7.753 -13.749   3.810
  684   1HB   PHE  88          1HB       PHE  88  -8.359 -15.392   1.332
  685   2HB   PHE  88          2HB       PHE  88  -9.527 -14.497   2.304
  686    HD1  PHE  88           HD1      PHE  88  -8.887 -11.932   2.703
  687    HD2  PHE  88           HD2      PHE  88  -7.506 -14.337  -0.579
  688    HE1  PHE  88           HE1      PHE  88  -8.427  -9.877   1.390
  689    HE2  PHE  88           HE2      PHE  88  -7.047 -12.283  -1.890
  690    HZ   PHE  88           HZ       PHE  88  -7.509 -10.054  -0.906
  691    H    GLU  89           H        GLU  89  -6.708 -16.901   2.590
  692    HA   GLU  89           HA       GLU  89  -8.231 -18.256   4.759
  693   1HB   GLU  89          1HB       GLU  89  -6.782 -19.359   2.334
  694   2HB   GLU  89          2HB       GLU  89  -7.649 -20.335   3.519
  695   1HG   GLU  89          1HG       GLU  89  -9.730 -19.091   3.006
  696   2HG   GLU  89          2HG       GLU  89  -8.858 -18.158   1.789
  697    H    HIS  90           H        HIS  90  -6.263 -16.904   5.920
  698    HA   HIS  90           HA       HIS  90  -3.682 -18.174   5.935
  699   1HB   HIS  90          1HB       HIS  90  -4.083 -15.867   6.772
  700   2HB   HIS  90          2HB       HIS  90  -5.012 -16.535   8.115
  701    HD1  HIS  90           HD1      HIS  90  -3.717 -17.638  10.035
  702    HD2  HIS  90           HD2      HIS  90  -1.254 -16.395   6.910
  703    HE1  HIS  90           HE1      HIS  90  -1.337 -17.830  10.879
  704    H    GLU  91           H        GLU  91  -3.697 -20.372   6.354
  705    HA   GLU  91           HA       GLU  91  -5.431 -21.532   8.392
  706   1HB   GLU  91          1HB       GLU  91  -3.037 -22.774   7.005
  707   2HB   GLU  91          2HB       GLU  91  -4.330 -23.630   7.847
  708   1HG   GLU  91          1HG       GLU  91  -5.969 -22.800   6.220
  709   2HG   GLU  91          2HG       GLU  91  -4.706 -21.889   5.392
  710   1H    MET   0          1H        MET   0   9.530  -7.413  13.860
  711   2H    MET   0          2H        MET   0   9.791  -7.791  15.496
  712   3H    MET   0          3H        MET   0   9.063  -8.928  14.470
  713    HA   MET   0           HA       MET   0   7.114  -7.586  14.231
  714   1HB   MET   0          1HB       MET   0   7.505  -9.065  16.302
  715   2HB   MET   0          2HB       MET   0   7.834  -7.565  17.168
  716   1HG   MET   0          1HG       MET   0   5.605  -6.703  16.400
  717   2HG   MET   0          2HG       MET   0   5.278  -8.292  15.708
  718   1HE   MET   0          1HE       MET   0   3.322  -7.325  17.150
  719   2HE   MET   0          2HE       MET   0   2.973  -8.029  18.727
  720   3HE   MET   0          3HE       MET   0   3.839  -6.499  18.626
  721    H    SER   1           H        SER   1   8.806  -5.615  13.450
  722    HA   SER   1           HA       SER   1   9.089  -3.437  15.301
  723   1HB   SER   1          1HB       SER   1   9.717  -2.127  13.410
  724   2HB   SER   1          2HB       SER   1  10.277  -3.756  13.046
  725    HG   SER   1           HG       SER   1   9.162  -3.323  11.277
  726    H    GLU   2           H        GLU   2   7.899  -1.271  14.890
  727    HA   GLU   2           HA       GLU   2   5.135  -1.594  15.425
  728   1HB   GLU   2          1HB       GLU   2   6.601   0.803  14.278
  729   2HB   GLU   2          2HB       GLU   2   4.964   0.846  14.934
  730   1HG   GLU   2          1HG       GLU   2   6.374   1.547  16.721
  731   2HG   GLU   2          2HG       GLU   2   5.963  -0.131  17.083
  732    H    LEU   3           H        LEU   3   6.857  -1.109  12.379
  733    HA   LEU   3           HA       LEU   3   4.614  -0.581  10.723
  734   1HB   LEU   3          1HB       LEU   3   7.249  -0.622  10.266
  735   2HB   LEU   3          2HB       LEU   3   6.891  -2.236   9.660
  736    HG   LEU   3           HG       LEU   3   5.619   0.360   8.734
  737   1HD1  LEU   3          1HD1      LEU   3   7.930  -0.063   7.924
  738   2HD1  LEU   3          2HD1      LEU   3   7.409  -1.630   7.304
  739   3HD1  LEU   3          3HD1      LEU   3   6.748  -0.147   6.617
  740   1HD2  LEU   3          1HD2      LEU   3   5.054  -2.540   8.086
  741   2HD2  LEU   3          2HD2      LEU   3   3.913  -1.291   8.585
  742   3HD2  LEU   3          3HD2      LEU   3   4.626  -1.240   6.974
  743    H    GLU   4           H        GLU   4   6.217  -3.727  11.391
  744    HA   GLU   4           HA       GLU   4   4.542  -5.380   9.890
  745   1HB   GLU   4          1HB       GLU   4   5.554  -6.028  12.674
  746   2HB   GLU   4          2HB       GLU   4   5.144  -7.180  11.403
  747   1HG   GLU   4          1HG       GLU   4   6.931  -6.059   9.977
  748   2HG   GLU   4          2HG       GLU   4   7.436  -5.207  11.436
  749    H    LYS   5           H        LYS   5   4.028  -4.194  13.197
  750    HA   LYS   5           HA       LYS   5   1.658  -5.483  13.898
  751   1HB   LYS   5          1HB       LYS   5   2.975  -3.798  15.260
  752   2HB   LYS   5          2HB       LYS   5   2.165  -2.535  14.337
  753   1HG   LYS   5          1HG       LYS   5   0.731  -2.706  16.168
  754   2HG   LYS   5          2HG       LYS   5  -0.035  -3.835  15.054
  755   1HD   LYS   5          1HD       LYS   5   1.096  -5.721  16.142
  756   2HD   LYS   5          2HD       LYS   5   1.959  -4.612  17.208
  757   1HE   LYS   5          1HE       LYS   5  -1.049  -4.976  17.087
  758   2HE   LYS   5          2HE       LYS   5   0.013  -5.567  18.365
  759   1HZ   LYS   5          1HZ       LYS   5   0.716  -3.164  18.616
  760   2HZ   LYS   5          2HZ       LYS   5  -0.635  -2.767  17.665
  761   3HZ   LYS   5          3HZ       LYS   5  -0.842  -3.558  19.155
  762    H    ALA   6           H        ALA   6   2.052  -2.557  11.926
  763    HA   ALA   6           HA       ALA   6  -0.807  -2.280  11.407
  764   1HB   ALA   6          1HB       ALA   6   1.710  -0.858  10.630
  765   2HB   ALA   6          2HB       ALA   6   0.296  -0.619   9.608
  766   3HB   ALA   6          3HB       ALA   6   0.229  -0.200  11.318
  767    H    MET   7           H        MET   7   1.886  -3.841   9.743
  768    HA   MET   7           HA       MET   7   0.634  -4.020   7.176
  769   1HB   MET   7          1HB       MET   7   3.064  -4.734   8.060
  770   2HB   MET   7          2HB       MET   7   2.301  -6.316   8.185
  771   1HG   MET   7          1HG       MET   7   2.719  -4.614   5.728
  772   2HG   MET   7          2HG       MET   7   3.202  -6.285   6.000
  773   1HE   MET   7          1HE       MET   7   0.778  -3.878   4.629
  774   2HE   MET   7          2HE       MET   7   1.468  -4.976   3.436
  775   3HE   MET   7          3HE       MET   7  -0.274  -4.956   3.701
  776    H    VAL   8           H        VAL   8   0.567  -6.198   9.988
  777    HA   VAL   8           HA       VAL   8  -1.268  -8.111   8.823
  778    HB   VAL   8           HB       VAL   8  -0.847  -7.585  11.767
  779   1HG1  VAL   8          1HG1      VAL   8  -2.613  -9.206  11.049
  780   2HG1  VAL   8          2HG1      VAL   8  -1.376 -10.120  10.184
  781   3HG1  VAL   8          3HG1      VAL   8  -1.302  -9.979  11.941
  782   1HG2  VAL   8          1HG2      VAL   8   0.879  -9.166   9.831
  783   2HG2  VAL   8          2HG2      VAL   8   1.357  -7.698  10.681
  784   3HG2  VAL   8          3HG2      VAL   8   1.057  -9.181  11.586
  785    H    ALA   9           H        ALA   9  -1.689  -5.179  10.787
  786    HA   ALA   9           HA       ALA   9  -4.432  -5.513  11.473
  787   1HB   ALA   9          1HB       ALA   9  -2.960  -3.737  12.382
  788   2HB   ALA   9          2HB       ALA   9  -2.973  -2.943  10.807
  789   3HB   ALA   9          3HB       ALA   9  -4.465  -3.084  11.735
  790    H    LEU  10           H        LEU  10  -2.939  -3.852   8.695
  791    HA   LEU  10           HA       LEU  10  -5.190  -2.945   7.332
  792   1HB   LEU  10          1HB       LEU  10  -2.441  -3.766   6.604
  793   2HB   LEU  10          2HB       LEU  10  -3.577  -3.811   5.260
  794    HG   LEU  10           HG       LEU  10  -4.244  -1.455   5.818
  795   1HD1  LEU  10          1HD1      LEU  10  -3.431  -1.644   8.232
  796   2HD1  LEU  10          2HD1      LEU  10  -1.795  -1.463   7.597
  797   3HD1  LEU  10          3HD1      LEU  10  -2.973  -0.168   7.385
  798   1HD2  LEU  10          1HD2      LEU  10  -2.474  -2.077   4.120
  799   2HD2  LEU  10          2HD2      LEU  10  -2.297  -0.458   4.799
  800   3HD2  LEU  10          3HD2      LEU  10  -1.264  -1.770   5.366
  801    H    ILE  11           H        ILE  11  -3.555  -6.071   6.843
  802    HA   ILE  11           HA       ILE  11  -5.382  -7.194   5.025
  803    HB   ILE  11           HB       ILE  11  -3.726  -8.590   7.144
  804   1HG1  ILE  11          1HG1      ILE  11  -3.139  -8.191   4.200
  805   2HG1  ILE  11          2HG1      ILE  11  -2.557  -7.084   5.444
  806   1HG2  ILE  11          1HG2      ILE  11  -5.221  -9.583   4.709
  807   2HG2  ILE  11          2HG2      ILE  11  -3.895 -10.491   5.434
  808   3HG2  ILE  11          3HG2      ILE  11  -5.351 -10.158   6.371
  809   1HD1  ILE  11          1HD1      ILE  11  -1.478  -9.024   6.597
  810   2HD1  ILE  11          2HD1      ILE  11  -1.964 -10.050   5.247
  811   3HD1  ILE  11          3HD1      ILE  11  -0.824  -8.731   4.986
  812    H    ASP  12           H        ASP  12  -5.499  -7.210   8.602
  813    HA   ASP  12           HA       ASP  12  -7.712  -9.018   8.651
  814   1HB   ASP  12          1HB       ASP  12  -6.154  -8.505  10.604
  815   2HB   ASP  12          2HB       ASP  12  -7.062  -7.010  10.828
  816    H    VAL  13           H        VAL  13  -7.573  -5.436   8.550
  817    HA   VAL  13           HA       VAL  13 -10.441  -5.209   9.005
  818    HB   VAL  13           HB       VAL  13  -8.471  -3.263   7.737
  819   1HG1  VAL  13          1HG1      VAL  13 -11.379  -2.960   8.531
  820   2HG1  VAL  13          2HG1      VAL  13 -10.308  -1.584   8.270
  821   3HG1  VAL  13          3HG1      VAL  13 -10.665  -2.687   6.942
  822   1HG2  VAL  13          1HG2      VAL  13  -9.624  -3.563  10.522
  823   2HG2  VAL  13          2HG2      VAL  13  -7.926  -3.595  10.048
  824   3HG2  VAL  13          3HG2      VAL  13  -8.834  -2.086   9.972
  825    H    PHE  14           H        PHE  14  -8.471  -5.601   6.100
  826    HA   PHE  14           HA       PHE  14 -10.615  -5.104   4.254
  827   1HB   PHE  14          1HB       PHE  14  -8.203  -5.367   3.586
  828   2HB   PHE  14          2HB       PHE  14  -8.343  -7.092   3.925
  829    HD1  PHE  14           HD1      PHE  14 -10.020  -8.479   2.630
  830    HD2  PHE  14           HD2      PHE  14  -9.058  -4.432   1.561
  831    HE1  PHE  14           HE1      PHE  14 -10.992  -8.845   0.382
  832    HE2  PHE  14           HE2      PHE  14 -10.033  -4.799  -0.690
  833    HZ   PHE  14           HZ       PHE  14 -10.999  -7.008  -1.281
  834    H    HIS  15           H        HIS  15  -9.700  -7.835   6.247
  835    HA   HIS  15           HA       HIS  15 -11.491  -9.752   5.019
  836   1HB   HIS  15          1HB       HIS  15 -10.216  -9.694   7.772
  837   2HB   HIS  15          2HB       HIS  15 -11.071 -11.076   7.090
  838    HD1  HIS  15           HD1      HIS  15  -8.665 -12.292   7.359
  839    HD2  HIS  15           HD2      HIS  15  -8.879  -9.299   4.473
  840    HE1  HIS  15           HE1      HIS  15  -6.653 -12.604   5.852
  841    H    GLN  16           H        GLN  16 -11.735  -7.473   7.715
  842    HA   GLN  16           HA       GLN  16 -14.085  -8.404   8.933
  843   1HB   GLN  16          1HB       GLN  16 -13.067  -5.582   8.533
  844   2HB   GLN  16          2HB       GLN  16 -14.479  -5.956   9.521
  845   1HG   GLN  16          1HG       GLN  16 -11.826  -7.334   9.962
  846   2HG   GLN  16          2HG       GLN  16 -12.215  -5.800  10.740
  847   1HE2  GLN  16          2HE2      GLN  16 -12.004  -8.775  11.738
  848   2HE2  GLN  16          1HE2      GLN  16 -13.414  -8.960  12.665
  849    H    TYR  17           H        TYR  17 -13.818  -6.204   6.125
  850    HA   TYR  17           HA       TYR  17 -16.693  -5.970   5.857
  851   1HB   TYR  17          1HB       TYR  17 -14.343  -5.304   4.081
  852   2HB   TYR  17          2HB       TYR  17 -15.994  -5.167   3.477
  853    HD1  TYR  17           HD1      TYR  17 -14.040  -4.264   6.560
  854    HD2  TYR  17           HD2      TYR  17 -17.022  -3.077   3.703
  855    HE1  TYR  17           HE1      TYR  17 -14.266  -2.076   7.704
  856    HE2  TYR  17           HE2      TYR  17 -17.247  -0.890   4.848
  857    HH   TYR  17           HH       TYR  17 -15.596  -0.229   7.891
  858    H    SER  18           H        SER  18 -14.204  -7.946   4.247
  859    HA   SER  18           HA       SER  18 -16.341  -9.446   2.813
  860   1HB   SER  18          1HB       SER  18 -13.339  -9.764   2.594
  861   2HB   SER  18          2HB       SER  18 -14.561 -10.380   1.486
  862    HG   SER  18           HG       SER  18 -14.829  -8.423   0.678
  863    H    GLY  19           H        GLY  19 -16.769 -10.133   5.324
  864   1HA   GLY  19          1HA       GLY  19 -15.275 -12.697   5.782
  865   2HA   GLY  19          2HA       GLY  19 -15.929 -11.703   7.090
  866    H    ARG  20           H        ARG  20 -18.134 -11.230   4.837
  867    HA   ARG  20           HA       ARG  20 -20.135 -13.040   5.946
  868   1HB   ARG  20          1HB       ARG  20 -20.076 -11.284   3.472
  869   2HB   ARG  20          2HB       ARG  20 -21.486 -12.213   3.983
  870   1HG   ARG  20          1HG       ARG  20 -21.560 -11.011   6.105
  871   2HG   ARG  20          2HG       ARG  20 -20.081 -10.142   5.695
  872   1HD   ARG  20          1HD       ARG  20 -22.676  -9.993   4.131
  873   2HD   ARG  20          2HD       ARG  20 -22.102  -8.767   5.261
  874    HE   ARG  20           HE       ARG  20 -20.109  -9.313   3.244
  875   1HH1  ARG  20          1HH1      ARG  20 -21.134  -6.636   4.401
  876   2HH1  ARG  20          2HH1      ARG  20 -21.775  -5.903   2.969
  877   1HH2  ARG  20          1HH2      ARG  20 -21.790  -8.852   1.148
  878   2HH2  ARG  20          2HH2      ARG  20 -22.147  -7.158   1.128
  879    H    GLU  21           H        GLU  21 -18.002 -13.191   3.105
  880    HA   GLU  21           HA       GLU  21 -18.722 -16.064   2.949
  881   1HB   GLU  21          1HB       GLU  21 -18.905 -14.229   0.537
  882   2HB   GLU  21          2HB       GLU  21 -19.151 -15.975   0.534
  883   1HG   GLU  21          1HG       GLU  21 -21.016 -15.619   2.210
  884   2HG   GLU  21          2HG       GLU  21 -20.851 -13.887   1.919
  885    H    GLY  22           H        GLY  22 -16.732 -13.438   1.547
  886   1HA   GLY  22          1HA       GLY  22 -14.512 -13.510   0.763
  887   2HA   GLY  22          2HA       GLY  22 -14.248 -14.628   2.094
  888    H    ASP  23           H        ASP  23 -16.649 -15.798   0.025
  889    HA   ASP  23           HA       ASP  23 -15.310 -18.152  -0.694
  890   1HB   ASP  23          1HB       ASP  23 -17.768 -17.685  -1.040
  891   2HB   ASP  23          2HB       ASP  23 -17.330 -16.722  -2.452
  892    H    LYS  24           H        LYS  24 -15.757 -15.290  -2.810
  893    HA   LYS  24           HA       LYS  24 -13.493 -16.207  -4.482
  894   1HB   LYS  24          1HB       LYS  24 -15.381 -13.838  -4.713
  895   2HB   LYS  24          2HB       LYS  24 -14.084 -14.179  -5.858
  896   1HG   LYS  24          1HG       LYS  24 -15.082 -16.323  -6.427
  897   2HG   LYS  24          2HG       LYS  24 -16.320 -16.113  -5.187
  898   1HD   LYS  24          1HD       LYS  24 -17.174 -14.123  -6.362
  899   2HD   LYS  24          2HD       LYS  24 -15.930 -14.314  -7.597
  900   1HE   LYS  24          1HE       LYS  24 -17.982 -16.445  -6.944
  901   2HE   LYS  24          2HE       LYS  24 -18.174 -15.267  -8.243
  902   1HZ   LYS  24          1HZ       LYS  24 -15.616 -16.524  -8.319
  903   2HZ   LYS  24          2HZ       LYS  24 -16.870 -17.667  -8.406
  904   3HZ   LYS  24          3HZ       LYS  24 -16.792 -16.400  -9.535
  905    H    HIS  25           H        HIS  25 -11.867 -14.407  -5.052
  906    HA   HIS  25           HA       HIS  25 -11.176 -12.791  -2.611
  907   1HB   HIS  25          1HB       HIS  25  -8.822 -13.072  -3.255
  908   2HB   HIS  25          2HB       HIS  25  -9.576 -14.654  -3.062
  909    HD1  HIS  25           HD1      HIS  25 -10.138 -15.990  -5.253
  910    HD2  HIS  25           HD2      HIS  25  -8.013 -12.461  -5.895
  911    HE1  HIS  25           HE1      HIS  25  -9.277 -16.096  -7.632
  912    H    LYS  26           H        LYS  26 -12.924 -11.765  -4.457
  913    HA   LYS  26           HA       LYS  26 -11.263  -9.734  -5.886
  914   1HB   LYS  26          1HB       LYS  26 -13.829 -10.957  -6.930
  915   2HB   LYS  26          2HB       LYS  26 -12.795  -9.795  -7.760
  916   1HG   LYS  26          1HG       LYS  26 -10.923 -11.485  -7.618
  917   2HG   LYS  26          2HG       LYS  26 -12.105 -12.649  -7.018
  918   1HD   LYS  26          1HD       LYS  26 -13.375 -12.533  -9.056
  919   2HD   LYS  26          2HD       LYS  26 -12.434 -11.157  -9.632
  920   1HE   LYS  26          1HE       LYS  26 -11.709 -13.267 -10.711
  921   2HE   LYS  26          2HE       LYS  26 -10.418 -12.557  -9.740
  922   1HZ   LYS  26          1HZ       LYS  26 -11.878 -14.172  -8.038
  923   2HZ   LYS  26          2HZ       LYS  26 -11.670 -15.076  -9.461
  924   3HZ   LYS  26          3HZ       LYS  26 -10.318 -14.462  -8.643
  925    H    LEU  27           H        LEU  27 -12.123  -7.632  -5.874
  926    HA   LEU  27           HA       LEU  27 -14.612  -7.196  -4.243
  927   1HB   LEU  27          1HB       LEU  27 -12.395  -6.569  -3.120
  928   2HB   LEU  27          2HB       LEU  27 -12.235  -5.327  -4.359
  929    HG   LEU  27           HG       LEU  27 -14.480  -4.430  -3.672
  930   1HD1  LEU  27          1HD1      LEU  27 -14.258  -6.712  -1.731
  931   2HD1  LEU  27          2HD1      LEU  27 -14.999  -5.218  -1.161
  932   3HD1  LEU  27          3HD1      LEU  27 -15.680  -6.064  -2.546
  933   1HD2  LEU  27          1HD2      LEU  27 -12.304  -4.585  -1.562
  934   2HD2  LEU  27          2HD2      LEU  27 -12.434  -3.389  -2.852
  935   3HD2  LEU  27          3HD2      LEU  27 -13.622  -3.413  -1.550
  936    H    LYS  28           H        LYS  28 -16.044  -5.629  -5.104
  937    HA   LYS  28           HA       LYS  28 -15.481  -4.877  -7.910
  938   1HB   LYS  28          1HB       LYS  28 -17.992  -4.553  -6.233
  939   2HB   LYS  28          2HB       LYS  28 -17.865  -4.192  -7.956
  940   1HG   LYS  28          1HG       LYS  28 -17.489  -6.473  -8.516
  941   2HG   LYS  28          2HG       LYS  28 -17.161  -6.911  -6.839
  942   1HD   LYS  28          1HD       LYS  28 -19.474  -6.521  -6.223
  943   2HD   LYS  28          2HD       LYS  28 -19.838  -5.895  -7.832
  944   1HE   LYS  28          1HE       LYS  28 -18.892  -8.717  -7.246
  945   2HE   LYS  28          2HE       LYS  28 -20.566  -8.259  -7.560
  946   1HZ   LYS  28          1HZ       LYS  28 -18.845  -7.220  -9.559
  947   2HZ   LYS  28          2HZ       LYS  28 -18.642  -8.901  -9.424
  948   3HZ   LYS  28          3HZ       LYS  28 -20.181  -8.251  -9.728
  949    H    LYS  29           H        LYS  29 -15.728  -2.644  -8.636
  950    HA   LYS  29           HA       LYS  29 -14.401  -0.709  -7.040
  951   1HB   LYS  29          1HB       LYS  29 -15.499   0.922  -8.738
  952   2HB   LYS  29          2HB       LYS  29 -14.392  -0.302  -9.357
  953   1HG   LYS  29          1HG       LYS  29 -16.076  -1.528 -10.374
  954   2HG   LYS  29          2HG       LYS  29 -17.285  -1.068  -9.186
  955   1HD   LYS  29          1HD       LYS  29 -17.426   1.181 -10.155
  956   2HD   LYS  29          2HD       LYS  29 -16.178   0.770 -11.327
  957   1HE   LYS  29          1HE       LYS  29 -18.827  -0.680 -11.070
  958   2HE   LYS  29          2HE       LYS  29 -18.489   0.575 -12.262
  959   1HZ   LYS  29          1HZ       LYS  29 -16.548  -1.573 -12.124
  960   2HZ   LYS  29          2HZ       LYS  29 -18.083  -2.025 -12.685
  961   3HZ   LYS  29          3HZ       LYS  29 -17.218  -0.795 -13.478
  962    H    SER  30           H        SER  30 -17.860  -1.287  -7.562
  963    HA   SER  30           HA       SER  30 -18.904   0.987  -6.270
  964   1HB   SER  30          1HB       SER  30 -20.205  -0.714  -7.577
  965   2HB   SER  30          2HB       SER  30 -20.094  -1.793  -6.189
  966    HG   SER  30           HG       SER  30 -20.918   0.766  -5.602
  967    H    GLU  31           H        GLU  31 -17.880  -2.118  -4.844
  968    HA   GLU  31           HA       GLU  31 -18.777  -1.233  -2.208
  969   1HB   GLU  31          1HB       GLU  31 -17.270  -3.684  -3.157
  970   2HB   GLU  31          2HB       GLU  31 -17.505  -3.364  -1.439
  971   1HG   GLU  31          1HG       GLU  31 -19.789  -3.428  -3.424
  972   2HG   GLU  31          2HG       GLU  31 -19.269  -4.847  -2.514
  973    H    LEU  32           H        LEU  32 -15.711  -1.556  -3.938
  974    HA   LEU  32           HA       LEU  32 -13.944  -0.903  -1.806
  975   1HB   LEU  32          1HB       LEU  32 -13.452  -1.580  -4.307
  976   2HB   LEU  32          2HB       LEU  32 -13.532   0.152  -4.610
  977    HG   LEU  32           HG       LEU  32 -11.725  -1.156  -2.553
  978   1HD1  LEU  32          1HD1      LEU  32 -11.267  -0.269  -5.405
  979   2HD1  LEU  32          2HD1      LEU  32  -9.942  -0.391  -4.251
  980   3HD1  LEU  32          3HD1      LEU  32 -10.882  -1.823  -4.665
  981   1HD2  LEU  32          1HD2      LEU  32 -12.256   1.684  -3.398
  982   2HD2  LEU  32          2HD2      LEU  32 -11.919   1.035  -1.794
  983   3HD2  LEU  32          3HD2      LEU  32 -10.609   1.243  -2.948
  984    H    LYS  33           H        LYS  33 -15.726   1.265  -4.048
  985    HA   LYS  33           HA       LYS  33 -14.700   3.683  -3.101
  986   1HB   LYS  33          1HB       LYS  33 -16.377   3.359  -4.982
  987   2HB   LYS  33          2HB       LYS  33 -17.627   3.235  -3.744
  988   1HG   LYS  33          1HG       LYS  33 -17.025   5.470  -2.899
  989   2HG   LYS  33          2HG       LYS  33 -15.763   5.597  -4.126
  990   1HD   LYS  33          1HD       LYS  33 -17.504   5.343  -5.893
  991   2HD   LYS  33          2HD       LYS  33 -18.741   5.335  -4.636
  992   1HE   LYS  33          1HE       LYS  33 -17.755   7.580  -3.873
  993   2HE   LYS  33          2HE       LYS  33 -16.884   7.591  -5.406
  994   1HZ   LYS  33          1HZ       LYS  33 -19.562   6.919  -5.894
  995   2HZ   LYS  33          2HZ       LYS  33 -19.535   8.319  -4.931
  996   3HZ   LYS  33          3HZ       LYS  33 -18.707   8.294  -6.411
  997    H    GLU  34           H        GLU  34 -17.634   2.018  -1.909
  998    HA   GLU  34           HA       GLU  34 -18.249   3.697   0.226
  999   1HB   GLU  34          1HB       GLU  34 -18.416   0.677   0.061
 1000   2HB   GLU  34          2HB       GLU  34 -19.076   1.590   1.418
 1001   1HG   GLU  34          1HG       GLU  34 -20.564   2.816  -0.046
 1002   2HG   GLU  34          2HG       GLU  34 -19.811   2.107  -1.476
 1003    H    LEU  35           H        LEU  35 -15.646   1.280   0.110
 1004    HA   LEU  35           HA       LEU  35 -14.978   1.516   2.925
 1005   1HB   LEU  35          1HB       LEU  35 -13.619   0.390   0.495
 1006   2HB   LEU  35          2HB       LEU  35 -12.634   0.692   1.922
 1007    HG   LEU  35           HG       LEU  35 -15.237  -0.806   2.220
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.031  -1.923   0.369
 1009   2HD1  LEU  35          2HD1      LEU  35 -12.596  -2.043   1.385
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.060  -2.926   1.819
 1011   1HD2  LEU  35          1HD2      LEU  35 -13.895  -0.076   4.212
 1012   2HD2  LEU  35          2HD2      LEU  35 -14.050  -1.828   4.099
 1013   3HD2  LEU  35          3HD2      LEU  35 -12.547  -1.042   3.616
 1014    H    ILE  36           H        ILE  36 -13.790   3.220   0.002
 1015    HA   ILE  36           HA       ILE  36 -11.732   4.736   1.233
 1016    HB   ILE  36           HB       ILE  36 -13.658   5.734  -0.876
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.229   3.929  -1.110
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.888   3.533  -1.555
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.949   7.302   0.194
 1020   2HG2  ILE  36          2HG2      ILE  36 -10.701   6.277  -0.514
 1021   3HG2  ILE  36          3HG2      ILE  36 -11.835   7.135  -1.556
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.754   5.534  -3.169
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.012   5.479  -2.899
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.838   4.092  -3.608
 1025    H    ASN  37           H        ASN  37 -15.237   5.187   1.188
 1026    HA   ASN  37           HA       ASN  37 -15.284   7.829   2.253
 1027   1HB   ASN  37          1HB       ASN  37 -17.368   5.658   2.577
 1028   2HB   ASN  37          2HB       ASN  37 -17.632   7.396   2.726
 1029   1HD2  ASN  37          2HD2      ASN  37 -15.822   8.051   0.444
 1030   2HD2  ASN  37          1HD2      ASN  37 -16.662   7.596  -0.959
 1031    H    ASN  38           H        ASN  38 -15.542   4.668   3.935
 1032    HA   ASN  38           HA       ASN  38 -15.520   6.082   6.546
 1033   1HB   ASN  38          1HB       ASN  38 -15.796   3.142   5.867
 1034   2HB   ASN  38          2HB       ASN  38 -15.947   3.835   7.482
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.317   4.396   4.182
 1036   2HD2  ASN  38          1HD2      ASN  38 -18.891   4.710   4.734
 1037    H    GLU  39           H        GLU  39 -13.262   4.462   4.469
 1038    HA   GLU  39           HA       GLU  39 -11.420   3.889   6.740
 1039   1HB   GLU  39          1HB       GLU  39 -11.143   3.322   3.775
 1040   2HB   GLU  39          2HB       GLU  39 -10.037   2.775   5.037
 1041   1HG   GLU  39          1HG       GLU  39 -12.990   2.123   5.074
 1042   2HG   GLU  39          2HG       GLU  39 -11.799   1.080   4.295
 1043    H    LEU  40           H        LEU  40 -11.797   6.129   4.052
 1044    HA   LEU  40           HA       LEU  40  -9.230   7.470   4.874
 1045   1HB   LEU  40          1HB       LEU  40 -10.422   6.873   2.198
 1046   2HB   LEU  40          2HB       LEU  40  -9.652   8.447   2.365
 1047    HG   LEU  40           HG       LEU  40  -7.561   7.430   3.034
 1048   1HD1  LEU  40          1HD1      LEU  40  -9.246   4.948   3.246
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.537   4.783   2.841
 1050   3HD1  LEU  40          3HD1      LEU  40  -8.011   5.562   4.345
 1051   1HD2  LEU  40          1HD2      LEU  40  -8.248   7.518   0.580
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.973   6.364   0.971
 1053   3HD2  LEU  40          3HD2      LEU  40  -8.624   5.800   0.715
 1054    H    SER  41           H        SER  41 -11.884   7.836   6.037
 1055    HA   SER  41           HA       SER  41 -13.070  10.271   5.013
 1056   1HB   SER  41          1HB       SER  41 -14.544  10.096   6.809
 1057   2HB   SER  41          2HB       SER  41 -14.021   8.422   6.648
 1058    HG   SER  41           HG       SER  41 -13.314   8.615   8.608
 1059    H    HIS  42           H        HIS  42 -10.707   9.580   7.608
 1060    HA   HIS  42           HA       HIS  42 -10.575  12.305   8.528
 1061   1HB   HIS  42          1HB       HIS  42  -8.654   9.976   8.771
 1062   2HB   HIS  42          2HB       HIS  42  -8.386  11.536   9.550
 1063    HD1  HIS  42           HD1      HIS  42 -11.912  10.436   9.304
 1064    HD2  HIS  42           HD2      HIS  42  -8.825  10.172  12.094
 1065    HE1  HIS  42           HE1      HIS  42 -12.980   9.732  11.490
 1066    H    PHE  43           H        PHE  43  -8.409  10.414   6.386
 1067    HA   PHE  43           HA       PHE  43  -6.595  12.508   5.801
 1068   1HB   PHE  43          1HB       PHE  43  -7.520  10.132   4.171
 1069   2HB   PHE  43          2HB       PHE  43  -6.262  11.231   3.605
 1070    HD1  PHE  43           HD1      PHE  43  -4.168  11.538   4.977
 1071    HD2  PHE  43           HD2      PHE  43  -7.071   8.497   5.856
 1072    HE1  PHE  43           HE1      PHE  43  -2.497  10.345   6.364
 1073    HE2  PHE  43           HE2      PHE  43  -5.399   7.304   7.244
 1074    HZ   PHE  43           HZ       PHE  43  -3.111   8.227   7.497
 1075    H    LEU  44           H        LEU  44  -9.809  11.856   4.569
 1076    HA   LEU  44           HA       LEU  44  -9.869  13.343   2.219
 1077   1HB   LEU  44          1HB       LEU  44 -11.751  12.079   3.718
 1078   2HB   LEU  44          2HB       LEU  44 -12.186  13.744   4.073
 1079    HG   LEU  44           HG       LEU  44 -13.471  12.985   2.159
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.445  15.333   2.224
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.293  14.744   1.026
 1082   3HD1  LEU  44          3HD1      LEU  44 -13.016  14.761   0.657
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.425  11.323   1.536
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.643  11.811   0.363
 1085   3HD2  LEU  44          3HD2      LEU  44 -11.079  12.621   0.394
 1086    H    GLU  45           H        GLU  45  -9.445  14.523   5.456
 1087    HA   GLU  45           HA       GLU  45 -10.203  17.271   4.819
 1088   1HB   GLU  45          1HB       GLU  45 -10.345  16.225   7.127
 1089   2HB   GLU  45          2HB       GLU  45  -8.585  16.299   7.185
 1090   1HG   GLU  45          1HG       GLU  45 -10.270  18.746   6.607
 1091   2HG   GLU  45          2HG       GLU  45  -9.849  18.264   8.249
 1092    H    GLU  46           H        GLU  46  -7.163  15.478   5.218
 1093    HA   GLU  46           HA       GLU  46  -5.550  17.859   4.664
 1094   1HB   GLU  46          1HB       GLU  46  -4.902  14.928   5.023
 1095   2HB   GLU  46          2HB       GLU  46  -3.673  16.115   4.584
 1096   1HG   GLU  46          1HG       GLU  46  -4.216  17.430   6.601
 1097   2HG   GLU  46          2HG       GLU  46  -5.443  16.243   7.044
 1098    H    ILE  47           H        ILE  47  -7.125  17.867   2.558
 1099    HA   ILE  47           HA       ILE  47  -5.573  16.591   0.317
 1100    HB   ILE  47           HB       ILE  47  -8.505  17.375   0.372
 1101   1HG1  ILE  47          1HG1      ILE  47  -8.154  15.426   1.788
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.901  14.905   0.281
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.764  16.026  -1.706
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.526  16.038  -1.775
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.630  17.555  -1.861
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.395  14.532  -0.487
 1107   2HD1  ILE  47          2HD1      ILE  47  -6.090  14.482   1.248
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.201  13.328   0.515
 1109    H    LYS  48           H        LYS  48  -5.429  17.924  -1.645
 1110    HA   LYS  48           HA       LYS  48  -6.089  20.803  -1.327
 1111   1HB   LYS  48          1HB       LYS  48  -3.756  20.430  -0.444
 1112   2HB   LYS  48          2HB       LYS  48  -3.297  19.861  -2.049
 1113   1HG   LYS  48          1HG       LYS  48  -4.076  22.038  -2.996
 1114   2HG   LYS  48          2HG       LYS  48  -4.385  22.607  -1.358
 1115   1HD   LYS  48          1HD       LYS  48  -1.682  21.590  -2.282
 1116   2HD   LYS  48          2HD       LYS  48  -2.137  23.291  -2.333
 1117   1HE   LYS  48          1HE       LYS  48  -1.050  23.147  -0.266
 1118   2HE   LYS  48          2HE       LYS  48  -2.732  22.930   0.208
 1119   1HZ   LYS  48          1HZ       LYS  48  -1.553  20.459  -0.546
 1120   2HZ   LYS  48          2HZ       LYS  48  -0.644  21.207   0.680
 1121   3HZ   LYS  48          3HZ       LYS  48  -2.297  20.890   0.916
 1122    H    GLU  49           H        GLU  49  -4.464  18.411  -3.445
 1123    HA   GLU  49           HA       GLU  49  -5.329  19.854  -5.848
 1124   1HB   GLU  49          1HB       GLU  49  -3.188  18.335  -5.456
 1125   2HB   GLU  49          2HB       GLU  49  -4.280  17.027  -5.901
 1126   1HG   GLU  49          1HG       GLU  49  -3.189  17.781  -7.918
 1127   2HG   GLU  49          2HG       GLU  49  -4.859  18.345  -7.986
 1128    H    GLN  50           H        GLN  50  -7.639  19.646  -4.865
 1129    HA   GLN  50           HA       GLN  50  -9.146  17.354  -4.646
 1130   1HB   GLN  50          1HB       GLN  50  -9.967  19.922  -6.029
 1131   2HB   GLN  50          2HB       GLN  50 -11.084  18.687  -5.449
 1132   1HG   GLN  50          1HG       GLN  50 -10.206  18.983  -3.153
 1133   2HG   GLN  50          2HG       GLN  50  -9.120  20.243  -3.740
 1134   1HE2  GLN  50          2HE2      GLN  50  -9.943  22.328  -3.564
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.592  22.724  -3.497
 1136    H    GLU  51           H        GLU  51  -7.733  18.587  -7.589
 1137    HA   GLU  51           HA       GLU  51  -9.494  17.100  -9.365
 1138   1HB   GLU  51          1HB       GLU  51  -6.706  18.121  -9.989
 1139   2HB   GLU  51          2HB       GLU  51  -7.990  17.755 -11.141
 1140   1HG   GLU  51          1HG       GLU  51  -8.011  19.965  -9.064
 1141   2HG   GLU  51          2HG       GLU  51  -7.886  20.169 -10.811
 1142    H    VAL  52           H        VAL  52  -6.717  16.223  -7.474
 1143    HA   VAL  52           HA       VAL  52  -6.074  13.867  -9.103
 1144    HB   VAL  52           HB       VAL  52  -5.342  14.722  -6.284
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.669  12.192  -7.803
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.681  12.781  -6.466
 1147   3HG1  VAL  52          3HG1      VAL  52  -5.364  12.334  -6.188
 1148   1HG2  VAL  52          1HG2      VAL  52  -4.343  15.824  -8.399
 1149   2HG2  VAL  52          2HG2      VAL  52  -3.212  15.217  -7.190
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.521  14.286  -8.655
 1151    H    VAL  53           H        VAL  53  -7.744  14.428  -5.958
 1152    HA   VAL  53           HA       VAL  53  -8.594  11.721  -5.666
 1153    HB   VAL  53           HB       VAL  53 -10.005  14.225  -4.689
 1154   1HG1  VAL  53          1HG1      VAL  53 -11.320  12.141  -4.501
 1155   2HG1  VAL  53          2HG1      VAL  53  -9.976  11.371  -3.657
 1156   3HG1  VAL  53          3HG1      VAL  53 -10.826  12.724  -2.911
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.737  12.599  -3.496
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.678  14.291  -3.991
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.657  13.811  -2.604
 1160    H    ASP  54           H        ASP  54  -9.902  14.464  -7.436
 1161    HA   ASP  54           HA       ASP  54 -12.495  13.433  -7.985
 1162   1HB   ASP  54          1HB       ASP  54 -11.623  15.782  -8.456
 1163   2HB   ASP  54          2HB       ASP  54 -10.855  15.111  -9.895
 1164    H    LYS  55           H        LYS  55  -9.448  13.127  -9.850
 1165    HA   LYS  55           HA       LYS  55 -10.632  11.522 -11.915
 1166   1HB   LYS  55          1HB       LYS  55  -7.770  11.872 -10.986
 1167   2HB   LYS  55          2HB       LYS  55  -8.194  10.831 -12.345
 1168   1HG   LYS  55          1HG       LYS  55  -9.012  12.646 -13.631
 1169   2HG   LYS  55          2HG       LYS  55  -9.106  13.709 -12.227
 1170   1HD   LYS  55          1HD       LYS  55  -7.148  14.199 -13.721
 1171   2HD   LYS  55          2HD       LYS  55  -6.688  13.805 -12.065
 1172   1HE   LYS  55          1HE       LYS  55  -5.353  12.649 -13.931
 1173   2HE   LYS  55          2HE       LYS  55  -6.002  11.609 -12.663
 1174   1HZ   LYS  55          1HZ       LYS  55  -7.665  12.126 -15.016
 1175   2HZ   LYS  55          2HZ       LYS  55  -6.356  11.056 -15.185
 1176   3HZ   LYS  55          3HZ       LYS  55  -7.568  10.738 -14.042
 1177    H    VAL  56           H        VAL  56  -9.435  10.707  -8.721
 1178    HA   VAL  56           HA       VAL  56  -9.144   7.861  -9.148
 1179    HB   VAL  56           HB       VAL  56  -9.886   9.461  -6.682
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.228   6.541  -7.105
 1181   2HG1  VAL  56          2HG1      VAL  56  -9.051   7.327  -5.536
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.637   7.230  -6.300
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.614   9.836  -7.782
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.561   9.290  -6.107
 1185   3HG2  VAL  56          3HG2      VAL  56  -7.257   8.149  -7.416
 1186    H    MET  57           H        MET  57 -11.837   9.773  -7.760
 1187    HA   MET  57           HA       MET  57 -13.712   7.696  -7.585
 1188   1HB   MET  57          1HB       MET  57 -14.263  10.588  -8.318
 1189   2HB   MET  57          2HB       MET  57 -15.428   9.449  -7.640
 1190   1HG   MET  57          1HG       MET  57 -12.838  10.159  -6.246
 1191   2HG   MET  57          2HG       MET  57 -14.342  11.035  -5.965
 1192   1HE   MET  57          1HE       MET  57 -13.683  10.382  -3.471
 1193   2HE   MET  57          2HE       MET  57 -13.697   8.742  -2.827
 1194   3HE   MET  57          3HE       MET  57 -12.409   9.239  -3.922
 1195    H    GLU  58           H        GLU  58 -12.642   9.415 -10.464
 1196    HA   GLU  58           HA       GLU  58 -14.832   8.232 -12.078
 1197   1HB   GLU  58          1HB       GLU  58 -14.008  10.543 -12.609
 1198   2HB   GLU  58          2HB       GLU  58 -12.428   9.856 -12.991
 1199   1HG   GLU  58          1HG       GLU  58 -13.388   8.514 -14.779
 1200   2HG   GLU  58          2HG       GLU  58 -15.014   9.042 -14.348
 1201    H    THR  59           H        THR  59 -11.396   7.688 -11.466
 1202    HA   THR  59           HA       THR  59 -11.157   5.725 -13.595
 1203    HB   THR  59           HB       THR  59  -9.500   5.693 -11.068
 1204    HG1  THR  59           HG1      THR  59  -8.457   7.448 -11.691
 1205   1HG2  THR  59          1HG2      THR  59  -9.257   3.980 -12.947
 1206   2HG2  THR  59          2HG2      THR  59  -8.671   5.308 -13.949
 1207   3HG2  THR  59          3HG2      THR  59  -7.786   4.843 -12.497
 1208    H    LEU  60           H        LEU  60 -11.914   5.484 -10.087
 1209    HA   LEU  60           HA       LEU  60 -12.177   2.619 -10.063
 1210   1HB   LEU  60          1HB       LEU  60 -13.678   4.728  -8.479
 1211   2HB   LEU  60          2HB       LEU  60 -13.597   3.013  -8.085
 1212    HG   LEU  60           HG       LEU  60 -11.100   4.698  -8.364
 1213   1HD1  LEU  60          1HD1      LEU  60 -12.719   4.184  -5.850
 1214   2HD1  LEU  60          2HD1      LEU  60 -11.136   4.959  -5.907
 1215   3HD1  LEU  60          3HD1      LEU  60 -12.529   5.744  -6.652
 1216   1HD2  LEU  60          1HD2      LEU  60 -11.777   2.041  -7.064
 1217   2HD2  LEU  60          2HD2      LEU  60 -10.628   2.347  -8.366
 1218   3HD2  LEU  60          3HD2      LEU  60 -10.278   2.906  -6.734
 1219    H    ASP  61           H        ASP  61 -14.713   5.139 -10.372
 1220    HA   ASP  61           HA       ASP  61 -16.850   3.425 -10.972
 1221   1HB   ASP  61          1HB       ASP  61 -17.131   5.853 -10.664
 1222   2HB   ASP  61          2HB       ASP  61 -16.272   6.152 -12.175
 1223    H    GLU  62           H        GLU  62 -14.062   4.200 -12.882
 1224    HA   GLU  62           HA       GLU  62 -15.280   2.976 -15.324
 1225   1HB   GLU  62          1HB       GLU  62 -12.740   4.494 -14.846
 1226   2HB   GLU  62          2HB       GLU  62 -13.164   3.767 -16.389
 1227   1HG   GLU  62          1HG       GLU  62 -14.992   5.723 -14.984
 1228   2HG   GLU  62          2HG       GLU  62 -13.752   6.256 -16.119
 1229    H    ASP  63           H        ASP  63 -14.708   1.384 -13.164
 1230    HA   ASP  63           HA       ASP  63 -12.327  -0.007 -12.879
 1231   1HB   ASP  63          1HB       ASP  63 -14.353  -0.621 -11.668
 1232   2HB   ASP  63          2HB       ASP  63 -15.095  -1.198 -13.159
 1233    H    GLY  64           H        GLY  64 -14.676  -0.258 -15.508
 1234   1HA   GLY  64          1HA       GLY  64 -14.585  -1.307 -17.583
 1235   2HA   GLY  64          2HA       GLY  64 -12.877  -0.871 -17.537
 1236    H    ASP  65           H        ASP  65 -13.092  -2.822 -14.916
 1237    HA   ASP  65           HA       ASP  65 -12.444  -5.256 -16.527
 1238   1HB   ASP  65          1HB       ASP  65 -11.657  -4.619 -13.677
 1239   2HB   ASP  65          2HB       ASP  65 -11.065  -5.955 -14.666
 1240    H    GLY  66           H        GLY  66 -14.992  -4.139 -14.418
 1241   1HA   GLY  66          1HA       GLY  66 -16.858  -5.356 -13.732
 1242   2HA   GLY  66          2HA       GLY  66 -16.108  -6.805 -14.397
 1243    H    GLU  67           H        GLU  67 -13.615  -6.382 -12.788
 1244    HA   GLU  67           HA       GLU  67 -14.628  -6.688 -10.008
 1245   1HB   GLU  67          1HB       GLU  67 -13.189  -8.817 -11.601
 1246   2HB   GLU  67          2HB       GLU  67 -13.099  -8.790  -9.842
 1247   1HG   GLU  67          1HG       GLU  67 -15.707  -8.802 -11.384
 1248   2HG   GLU  67          2HG       GLU  67 -14.932 -10.255 -10.761
 1249    H    CYS  68           H        CYS  68 -13.224  -5.694  -8.579
 1250    HA   CYS  68           HA       CYS  68 -10.513  -4.943  -9.598
 1251   1HB   CYS  68          1HB       CYS  68 -12.122  -3.836  -7.270
 1252   2HB   CYS  68          2HB       CYS  68 -10.536  -3.257  -7.781
 1253    HG   CYS  68           HG       CYS  68 -11.669  -2.587 -10.106
 1254    H    ASP  69           H        ASP  69  -8.799  -6.050  -8.758
 1255    HA   ASP  69           HA       ASP  69  -9.237  -7.975  -6.594
 1256   1HB   ASP  69          1HB       ASP  69  -6.639  -7.217  -7.958
 1257   2HB   ASP  69          2HB       ASP  69  -6.961  -8.683  -7.031
 1258    H    PHE  70           H        PHE  70  -7.079  -7.988  -5.025
 1259    HA   PHE  70           HA       PHE  70  -7.433  -5.618  -3.366
 1260   1HB   PHE  70          1HB       PHE  70  -6.987  -7.954  -2.471
 1261   2HB   PHE  70          2HB       PHE  70  -5.344  -7.809  -3.093
 1262    HD1  PHE  70           HD1      PHE  70  -3.878  -5.903  -2.261
 1263    HD2  PHE  70           HD2      PHE  70  -7.599  -6.970  -0.399
 1264    HE1  PHE  70           HE1      PHE  70  -3.201  -4.686  -0.208
 1265    HE2  PHE  70           HE2      PHE  70  -6.922  -5.756   1.653
 1266    HZ   PHE  70           HZ       PHE  70  -4.724  -4.612   1.748
 1267    H    GLN  71           H        GLN  71  -4.979  -6.793  -5.621
 1268    HA   GLN  71           HA       GLN  71  -2.907  -4.945  -5.029
 1269   1HB   GLN  71          1HB       GLN  71  -2.934  -6.873  -6.757
 1270   2HB   GLN  71          2HB       GLN  71  -3.682  -5.711  -7.851
 1271   1HG   GLN  71          1HG       GLN  71  -1.358  -5.529  -8.293
 1272   2HG   GLN  71          2HG       GLN  71  -1.719  -4.149  -7.256
 1273   1HE2  GLN  71          2HE2      GLN  71   0.911  -4.942  -7.232
 1274   2HE2  GLN  71          1HE2      GLN  71   1.284  -5.777  -5.801
 1275    H    GLU  72           H        GLU  72  -5.911  -4.558  -6.863
 1276    HA   GLU  72           HA       GLU  72  -5.273  -1.875  -7.776
 1277   1HB   GLU  72          1HB       GLU  72  -7.975  -3.236  -7.504
 1278   2HB   GLU  72          2HB       GLU  72  -7.645  -1.768  -8.425
 1279   1HG   GLU  72          1HG       GLU  72  -6.218  -4.381  -8.959
 1280   2HG   GLU  72          2HG       GLU  72  -7.710  -3.926  -9.783
 1281    H    PHE  73           H        PHE  73  -6.541  -3.218  -4.851
 1282    HA   PHE  73           HA       PHE  73  -7.667  -0.676  -3.851
 1283   1HB   PHE  73          1HB       PHE  73  -8.617  -2.763  -2.990
 1284   2HB   PHE  73          2HB       PHE  73  -7.019  -3.324  -2.504
 1285    HD1  PHE  73           HD1      PHE  73  -9.513  -0.599  -1.924
 1286    HD2  PHE  73           HD2      PHE  73  -6.154  -2.782  -0.372
 1287    HE1  PHE  73           HE1      PHE  73  -9.794   0.525   0.269
 1288    HE2  PHE  73           HE2      PHE  73  -6.436  -1.658   1.820
 1289    HZ   PHE  73           HZ       PHE  73  -8.256  -0.005   2.141
 1290    H    MET  74           H        MET  74  -4.587  -2.418  -3.392
 1291    HA   MET  74           HA       MET  74  -3.659  -0.401  -1.525
 1292   1HB   MET  74          1HB       MET  74  -2.656  -2.782  -2.031
 1293   2HB   MET  74          2HB       MET  74  -1.789  -1.950  -3.322
 1294   1HG   MET  74          1HG       MET  74  -0.338  -1.885  -1.426
 1295   2HG   MET  74          2HG       MET  74  -1.036  -0.271  -1.548
 1296   1HE   MET  74          1HE       MET  74  -2.534   0.828   0.118
 1297   2HE   MET  74          2HE       MET  74  -2.300   0.368   1.810
 1298   3HE   MET  74          3HE       MET  74  -0.907   0.644   0.767
 1299    H    ALA  75           H        ALA  75  -2.962  -0.831  -5.069
 1300    HA   ALA  75           HA       ALA  75  -1.511   1.558  -5.403
 1301   1HB   ALA  75          1HB       ALA  75  -3.465   0.177  -7.260
 1302   2HB   ALA  75          2HB       ALA  75  -2.394   1.490  -7.750
 1303   3HB   ALA  75          3HB       ALA  75  -1.716  -0.045  -7.207
 1304    H    PHE  76           H        PHE  76  -5.082   1.180  -5.579
 1305    HA   PHE  76           HA       PHE  76  -5.454   3.986  -6.133
 1306   1HB   PHE  76          1HB       PHE  76  -7.240   1.711  -5.357
 1307   2HB   PHE  76          2HB       PHE  76  -7.858   3.331  -5.047
 1308    HD1  PHE  76           HD1      PHE  76  -7.251   5.037  -7.125
 1309    HD2  PHE  76           HD2      PHE  76  -7.892   0.797  -7.419
 1310    HE1  PHE  76           HE1      PHE  76  -7.823   5.285  -9.517
 1311    HE2  PHE  76           HE2      PHE  76  -8.467   1.051  -9.813
 1312    HZ   PHE  76           HZ       PHE  76  -8.435   3.295 -10.863
 1313    H    VAL  77           H        VAL  77  -5.198   2.142  -3.149
 1314    HA   VAL  77           HA       VAL  77  -6.070   4.267  -1.404
 1315    HB   VAL  77           HB       VAL  77  -4.350   1.810  -1.000
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.006   4.007   0.973
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.615   2.367   1.493
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.427   3.317   0.600
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.942   1.814  -1.284
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.254   0.920   0.071
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.969   2.510   0.335
 1322    H    SER  78           H        SER  78  -2.990   3.453  -2.916
 1323    HA   SER  78           HA       SER  78  -1.410   5.320  -1.376
 1324   1HB   SER  78          1HB       SER  78  -0.507   3.366  -2.700
 1325   2HB   SER  78          2HB       SER  78  -0.846   4.282  -4.165
 1326    HG   SER  78           HG       SER  78   1.036   5.141  -3.806
 1327    H    MET  79           H        MET  79  -2.654   5.485  -4.745
 1328    HA   MET  79           HA       MET  79  -1.820   8.057  -5.391
 1329   1HB   MET  79          1HB       MET  79  -4.437   6.707  -6.105
 1330   2HB   MET  79          2HB       MET  79  -3.801   8.143  -6.906
 1331   1HG   MET  79          1HG       MET  79  -1.982   6.970  -7.836
 1332   2HG   MET  79          2HG       MET  79  -2.130   5.640  -6.686
 1333   1HE   MET  79          1HE       MET  79  -3.145   7.283  -9.888
 1334   2HE   MET  79          2HE       MET  79  -4.650   6.511 -10.404
 1335   3HE   MET  79          3HE       MET  79  -4.647   7.610  -9.028
 1336    H    VAL  80           H        VAL  80  -4.701   7.167  -3.498
 1337    HA   VAL  80           HA       VAL  80  -5.640   9.918  -3.340
 1338    HB   VAL  80           HB       VAL  80  -6.313   7.584  -1.520
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.613  10.262  -2.078
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.454   8.937  -1.273
 1341   3HG1  VAL  80          3HG1      VAL  80  -7.023   9.654  -0.532
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.704   7.266  -4.042
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.112   7.069  -3.000
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.891   8.562  -3.910
 1345    H    THR  81           H        THR  81  -4.142   7.769  -0.868
 1346    HA   THR  81           HA       THR  81  -3.826   9.777   1.099
 1347    HB   THR  81           HB       THR  81  -1.798   8.308   1.784
 1348    HG1  THR  81           HG1      THR  81  -1.489   7.442  -0.309
 1349   1HG2  THR  81          1HG2      THR  81  -4.624   7.287   1.505
 1350   2HG2  THR  81          2HG2      THR  81  -3.383   6.383   2.372
 1351   3HG2  THR  81          3HG2      THR  81  -3.856   7.988   2.930
 1352    H    THR  82           H        THR  82  -1.760   8.870  -1.637
 1353    HA   THR  82           HA       THR  82   0.317  10.790  -0.986
 1354    HB   THR  82           HB       THR  82   1.107  10.297  -3.321
 1355    HG1  THR  82           HG1      THR  82  -0.075   8.539  -4.328
 1356   1HG2  THR  82          1HG2      THR  82   0.444   8.043  -1.423
 1357   2HG2  THR  82          2HG2      THR  82   1.422   7.795  -2.869
 1358   3HG2  THR  82          3HG2      THR  82   1.977   8.894  -1.607
 1359    H    ALA  83           H        ALA  83  -2.755  10.963  -2.584
 1360    HA   ALA  83           HA       ALA  83  -2.348  13.134  -4.359
 1361   1HB   ALA  83          1HB       ALA  83  -4.487  11.809  -4.086
 1362   2HB   ALA  83          2HB       ALA  83  -4.800  12.736  -2.620
 1363   3HB   ALA  83          3HB       ALA  83  -4.721  13.553  -4.180
 1364    H    CYS  84           H        CYS  84  -2.481  13.014  -0.882
 1365    HA   CYS  84           HA       CYS  84  -2.922  15.851  -0.477
 1366   1HB   CYS  84          1HB       CYS  84  -3.407  14.319   1.337
 1367   2HB   CYS  84          2HB       CYS  84  -1.757  13.699   1.314
 1368    HG   CYS  84           HG       CYS  84  -1.612  15.463   3.135
 1369    H    HIS  85           H        HIS  85  -1.322  17.435   0.065
 1370    HA   HIS  85           HA       HIS  85   0.983  17.568  -1.468
 1371   1HB   HIS  85          1HB       HIS  85   0.096  19.475  -0.178
 1372   2HB   HIS  85          2HB       HIS  85   0.634  18.713   1.319
 1373    HD1  HIS  85           HD1      HIS  85   2.289  19.518  -2.037
 1374    HD2  HIS  85           HD2      HIS  85   3.077  19.744   2.050
 1375    HE1  HIS  85           HE1      HIS  85   4.605  20.516  -1.808
 1376    H    GLU  86           H        GLU  86   3.320  17.512  -0.667
 1377    HA   GLU  86           HA       GLU  86   4.140  14.942   0.012
 1378   1HB   GLU  86          1HB       GLU  86   5.494  17.573   0.671
 1379   2HB   GLU  86          2HB       GLU  86   6.278  15.998   0.797
 1380   1HG   GLU  86          1HG       GLU  86   5.871  15.589  -1.595
 1381   2HG   GLU  86          2HG       GLU  86   5.064  17.152  -1.731
 1382    H    PHE  87           H        PHE  87   3.316  13.842   1.738
 1383    HA   PHE  87           HA       PHE  87   2.550  15.063   4.218
 1384   1HB   PHE  87          1HB       PHE  87   2.497  12.701   5.071
 1385   2HB   PHE  87          2HB       PHE  87   1.585  12.934   3.580
 1386    HD1  PHE  87           HD1      PHE  87   2.425  12.080   1.435
 1387    HD2  PHE  87           HD2      PHE  87   4.579  11.444   5.096
 1388    HE1  PHE  87           HE1      PHE  87   3.802  10.343   0.323
 1389    HE2  PHE  87           HE2      PHE  87   5.955   9.705   3.984
 1390    HZ   PHE  87           HZ       PHE  87   5.566   9.155   1.597
 1391    H    PHE  88           H        PHE  88   5.609  13.948   2.988
 1392    HA   PHE  88           HA       PHE  88   7.037  13.341   5.321
 1393   1HB   PHE  88          1HB       PHE  88   8.052  15.032   3.015
 1394   2HB   PHE  88          2HB       PHE  88   9.040  14.115   4.151
 1395    HD1  PHE  88           HD1      PHE  88   8.341  11.544   4.386
 1396    HD2  PHE  88           HD2      PHE  88   7.531  14.017   0.967
 1397    HE1  PHE  88           HE1      PHE  88   8.107   9.517   2.975
 1398    HE2  PHE  88           HE2      PHE  88   7.298  11.991  -0.442
 1399    HZ   PHE  88           HZ       PHE  88   7.588   9.742   0.561
 1400    H    GLU  89           H        GLU  89   6.213  16.522   4.007
 1401    HA   GLU  89           HA       GLU  89   7.352  17.830   6.427
 1402   1HB   GLU  89          1HB       GLU  89   6.330  18.984   3.816
 1403   2HB   GLU  89          2HB       GLU  89   6.986  19.935   5.149
 1404   1HG   GLU  89          1HG       GLU  89   9.123  18.693   4.968
 1405   2HG   GLU  89          2HG       GLU  89   8.468  17.787   3.604
 1406    H    HIS  90           H        HIS  90   5.216  16.462   7.215
 1407    HA   HIS  90           HA       HIS  90   2.669  17.741   6.822
 1408   1HB   HIS  90          1HB       HIS  90   2.923  15.417   7.668
 1409   2HB   HIS  90          2HB       HIS  90   3.613  16.055   9.161
 1410    HD1  HIS  90           HD1      HIS  90   2.016  17.125  10.858
 1411    HD2  HIS  90           HD2      HIS  90   0.111  15.952   7.340
 1412    HE1  HIS  90           HE1      HIS  90  -0.473  17.309  11.294
 1413    H    GLU  91           H        GLU  91   2.614  19.930   7.281
 1414    HA   GLU  91           HA       GLU  91   3.982  21.044   9.603
 1415   1HB   GLU  91          1HB       GLU  91   1.855  22.322   7.859
 1416   2HB   GLU  91          2HB       GLU  91   2.989  23.156   8.922
 1417   1HG   GLU  91          1HG       GLU  91   4.877  22.352   7.578
 1418   2HG   GLU  91          2HG       GLU  91   3.771  21.462   6.531
  Start of MODEL    7
    1   1H    MET   0          1H        MET   0 -11.675   7.272  13.978
    2   2H    MET   0          2H        MET   0 -10.688   8.652  13.895
    3   3H    MET   0          3H        MET   0 -10.465   7.378  12.794
    4    HA   MET   0           HA       MET   0  -8.739   7.179  14.367
    5   1HB   MET   0          1HB       MET   0  -9.364   6.978  16.819
    6   2HB   MET   0          2HB       MET   0  -9.577   8.586  16.126
    7   1HG   MET   0          1HG       MET   0 -11.934   8.318  15.961
    8   2HG   MET   0          2HG       MET   0 -11.832   6.577  16.225
    9   1HE   MET   0          1HE       MET   0 -13.861   7.207  17.835
   10   2HE   MET   0          2HE       MET   0 -13.706   8.135  19.324
   11   3HE   MET   0          3HE       MET   0 -13.614   8.950  17.757
   12    H    SER   1           H        SER   1 -10.242   5.380  12.777
   13    HA   SER   1           HA       SER   1 -11.089   3.119  14.420
   14   1HB   SER   1          1HB       SER   1 -11.367   1.952  12.284
   15   2HB   SER   1          2HB       SER   1 -12.056   3.568  12.167
   16    HG   SER   1           HG       SER   1 -10.103   4.230  11.176
   17    H    GLU   2           H        GLU   2  -9.984   0.892  13.921
   18    HA   GLU   2           HA       GLU   2  -7.296   1.000  14.851
   19   1HB   GLU   2          1HB       GLU   2  -8.511  -1.268  13.249
   20   2HB   GLU   2          2HB       GLU   2  -7.211  -1.373  14.436
   21   1HG   GLU   2          1HG       GLU   2 -10.091  -0.608  14.999
   22   2HG   GLU   2          2HG       GLU   2  -9.305  -2.120  15.452
   23    H    LEU   3           H        LEU   3  -8.627   0.744  11.575
   24    HA   LEU   3           HA       LEU   3  -6.176   0.279  10.209
   25   1HB   LEU   3          1HB       LEU   3  -8.715   0.351   9.389
   26   2HB   LEU   3          2HB       LEU   3  -8.303   2.008   8.960
   27    HG   LEU   3           HG       LEU   3  -6.915  -0.516   8.008
   28   1HD1  LEU   3          1HD1      LEU   3  -8.569   1.617   6.629
   29   2HD1  LEU   3          2HD1      LEU   3  -7.658   0.371   5.775
   30   3HD1  LEU   3          3HD1      LEU   3  -8.993  -0.082   6.836
   31   1HD2  LEU   3          1HD2      LEU   3  -6.205   2.411   7.736
   32   2HD2  LEU   3          2HD2      LEU   3  -5.169   1.075   8.241
   33   3HD2  LEU   3          3HD2      LEU   3  -5.660   1.219   6.555
   34    H    GLU   4           H        GLU   4  -7.854   3.349  10.946
   35    HA   GLU   4           HA       GLU   4  -6.054   5.130   9.772
   36   1HB   GLU   4          1HB       GLU   4  -8.234   5.669  10.981
   37   2HB   GLU   4          2HB       GLU   4  -7.317   5.589  12.485
   38   1HG   GLU   4          1HG       GLU   4  -5.835   7.368  11.729
   39   2HG   GLU   4          2HG       GLU   4  -6.629   7.399  10.153
   40    H    LYS   5           H        LYS   5  -5.900   3.716  13.035
   41    HA   LYS   5           HA       LYS   5  -3.604   4.954  14.049
   42   1HB   LYS   5          1HB       LYS   5  -5.089   3.240  15.191
   43   2HB   LYS   5          2HB       LYS   5  -4.173   1.999  14.334
   44   1HG   LYS   5          1HG       LYS   5  -2.072   3.226  15.321
   45   2HG   LYS   5          2HG       LYS   5  -3.227   3.918  16.461
   46   1HD   LYS   5          1HD       LYS   5  -2.798   0.955  15.969
   47   2HD   LYS   5          2HD       LYS   5  -2.210   1.857  17.364
   48   1HE   LYS   5          1HE       LYS   5  -4.675   2.522  17.744
   49   2HE   LYS   5          2HE       LYS   5  -5.065   1.224  16.615
   50   1HZ   LYS   5          1HZ       LYS   5  -3.455   0.920  19.092
   51   2HZ   LYS   5          2HZ       LYS   5  -5.079   0.465  18.919
   52   3HZ   LYS   5          3HZ       LYS   5  -3.877  -0.326  18.016
   53    H    ALA   6           H        ALA   6  -3.835   2.093  11.963
   54    HA   ALA   6           HA       ALA   6  -0.959   1.719  11.756
   55   1HB   ALA   6          1HB       ALA   6  -3.419   0.480  10.571
   56   2HB   ALA   6          2HB       ALA   6  -1.872   0.166   9.791
   57   3HB   ALA   6          3HB       ALA   6  -2.118  -0.285  11.478
   58    H    MET   7           H        MET   7  -3.364   3.439   9.807
   59    HA   MET   7           HA       MET   7  -1.731   3.636   7.459
   60   1HB   MET   7          1HB       MET   7  -4.287   4.491   8.191
   61   2HB   MET   7          2HB       MET   7  -3.424   6.010   7.982
   62   1HG   MET   7          1HG       MET   7  -3.776   3.788   5.951
   63   2HG   MET   7          2HG       MET   7  -4.368   5.444   5.845
   64   1HE   MET   7          1HE       MET   7  -3.089   4.004   3.703
   65   2HE   MET   7          2HE       MET   7  -1.483   4.522   3.197
   66   3HE   MET   7          3HE       MET   7  -1.651   3.195   4.343
   67    H    VAL   8           H        VAL   8  -2.082   5.766  10.288
   68    HA   VAL   8           HA       VAL   8  -0.105   7.707   9.444
   69    HB   VAL   8           HB       VAL   8  -0.937   7.080  12.279
   70   1HG1  VAL   8          1HG1      VAL   8   0.978   8.668  11.825
   71   2HG1  VAL   8          2HG1      VAL   8  -0.156   9.683  10.932
   72   3HG1  VAL   8          3HG1      VAL   8  -0.390   9.407  12.658
   73   1HG2  VAL   8          1HG2      VAL   8  -2.310   8.783  10.173
   74   2HG2  VAL   8          2HG2      VAL   8  -2.957   7.323  10.916
   75   3HG2  VAL   8          3HG2      VAL   8  -2.729   8.777  11.886
   76    H    ALA   9           H        ALA   9   0.058   4.710  11.342
   77    HA   ALA   9           HA       ALA   9   2.666   5.018  12.422
   78   1HB   ALA   9          1HB       ALA   9   1.062   3.194  12.995
   79   2HB   ALA   9          2HB       ALA   9   1.385   2.461  11.424
   80   3HB   ALA   9          3HB       ALA   9   2.677   2.596  12.617
   81    H    LEU  10           H        LEU  10   1.631   3.469   9.385
   82    HA   LEU  10           HA       LEU  10   4.098   2.672   8.350
   83   1HB   LEU  10          1HB       LEU  10   1.596   3.693   7.032
   84   2HB   LEU  10          2HB       LEU  10   2.973   3.137   6.084
   85    HG   LEU  10           HG       LEU  10   1.843   1.408   8.291
   86   1HD1  LEU  10          1HD1      LEU  10   0.794   1.745   5.478
   87   2HD1  LEU  10          2HD1      LEU  10   0.533   0.270   6.408
   88   3HD1  LEU  10          3HD1      LEU  10  -0.108   1.805   6.992
   89   1HD2  LEU  10          1HD2      LEU  10   3.427   0.915   5.747
   90   2HD2  LEU  10          2HD2      LEU  10   3.927   0.598   7.406
   91   3HD2  LEU  10          3HD2      LEU  10   2.670  -0.384   6.663
   92    H    ILE  11           H        ILE  11   2.397   5.721   7.665
   93    HA   ILE  11           HA       ILE  11   4.353   6.964   6.088
   94    HB   ILE  11           HB       ILE  11   2.364   8.186   8.020
   95   1HG1  ILE  11          1HG1      ILE  11   2.227   8.012   5.002
   96   2HG1  ILE  11          2HG1      ILE  11   1.586   6.737   6.040
   97   1HG2  ILE  11          1HG2      ILE  11   4.142   9.425   5.910
   98   2HG2  ILE  11          2HG2      ILE  11   2.668  10.210   6.479
   99   3HG2  ILE  11          3HG2      ILE  11   3.986   9.885   7.606
  100   1HD1  ILE  11          1HD1      ILE  11   0.794   9.654   6.263
  101   2HD1  ILE  11          2HD1      ILE  11  -0.131   8.447   5.370
  102   3HD1  ILE  11          3HD1      ILE  11   0.069   8.291   7.116
  103    H    ASP  12           H        ASP  12   4.081   6.948   9.650
  104    HA   ASP  12           HA       ASP  12   6.225   8.833   9.951
  105   1HB   ASP  12          1HB       ASP  12   4.989   6.871  11.905
  106   2HB   ASP  12          2HB       ASP  12   6.238   8.028  12.365
  107    H    VAL  13           H        VAL  13   6.155   5.264   9.827
  108    HA   VAL  13           HA       VAL  13   8.927   5.028  10.659
  109    HB   VAL  13           HB       VAL  13   7.131   3.118   9.119
  110   1HG1  VAL  13          1HG1      VAL  13   9.946   2.810  10.181
  111   2HG1  VAL  13          2HG1      VAL  13   8.905   1.422   9.870
  112   3HG1  VAL  13          3HG1      VAL  13   9.362   2.495   8.547
  113   1HG2  VAL  13          1HG2      VAL  13   6.533   3.665  11.506
  114   2HG2  VAL  13          2HG2      VAL  13   6.914   1.964  11.239
  115   3HG2  VAL  13          3HG2      VAL  13   8.104   3.027  11.990
  116    H    PHE  14           H        PHE  14   7.393   5.218   7.442
  117    HA   PHE  14           HA       PHE  14   9.762   4.816   5.927
  118   1HB   PHE  14          1HB       PHE  14   7.477   5.068   4.933
  119   2HB   PHE  14          2HB       PHE  14   7.545   6.792   5.302
  120    HD1  PHE  14           HD1      PHE  14   9.330   8.220   4.253
  121    HD2  PHE  14           HD2      PHE  14   8.641   4.154   3.053
  122    HE1  PHE  14           HE1      PHE  14  10.600   8.623   2.161
  123    HE2  PHE  14           HE2      PHE  14   9.911   4.555   0.961
  124    HZ   PHE  14           HZ       PHE  14  10.890   6.792   0.513
  125    H    HIS  15           H        HIS  15   8.598   7.627   7.704
  126    HA   HIS  15           HA       HIS  15  10.649   9.419   6.684
  127   1HB   HIS  15          1HB       HIS  15   8.414  10.128   7.663
  128   2HB   HIS  15          2HB       HIS  15   9.066   9.713   9.248
  129    HD1  HIS  15           HD1      HIS  15   8.982  12.409   6.778
  130    HD2  HIS  15           HD2      HIS  15  11.512  11.276   9.892
  131    HE1  HIS  15           HE1      HIS  15  10.424  14.425   7.298
  132    H    GLN  16           H        GLN  16  10.356   7.187   9.366
  133    HA   GLN  16           HA       GLN  16  12.397   8.123  11.062
  134   1HB   GLN  16          1HB       GLN  16  10.821   6.195  11.511
  135   2HB   GLN  16          2HB       GLN  16  11.832   5.206  10.459
  136   1HG   GLN  16          1HG       GLN  16  13.799   5.854  11.948
  137   2HG   GLN  16          2HG       GLN  16  12.612   6.520  13.071
  138   1HE2  GLN  16          2HE2      GLN  16  14.285   3.679  12.288
  139   2HE2  GLN  16          1HE2      GLN  16  13.281   2.570  13.090
  140    H    TYR  17           H        TYR  17  12.702   5.945   8.240
  141    HA   TYR  17           HA       TYR  17  15.564   5.681   8.529
  142   1HB   TYR  17          1HB       TYR  17  13.642   5.151   6.253
  143   2HB   TYR  17          2HB       TYR  17  15.380   4.894   6.091
  144    HD1  TYR  17           HD1      TYR  17  12.583   4.112   8.476
  145    HD2  TYR  17           HD2      TYR  17  16.223   2.776   6.625
  146    HE1  TYR  17           HE1      TYR  17  12.356   1.919   9.609
  147    HE2  TYR  17           HE2      TYR  17  15.994   0.583   7.758
  148    HH   TYR  17           HH       TYR  17  14.165   0.031  10.329
  149    H    SER  18           H        SER  18  13.492   7.655   6.393
  150    HA   SER  18           HA       SER  18  15.889   9.206   5.544
  151   1HB   SER  18          1HB       SER  18  13.029   9.355   4.554
  152   2HB   SER  18          2HB       SER  18  14.429  10.137   3.826
  153    HG   SER  18           HG       SER  18  15.296   7.908   3.704
  154    H    GLY  19           H        GLY  19  15.634   9.899   8.076
  155   1HA   GLY  19          1HA       GLY  19  14.031  12.439   8.100
  156   2HA   GLY  19          2HA       GLY  19  14.279  11.448   9.541
  157    H    ARG  20           H        ARG  20  17.103  10.962   8.212
  158    HA   ARG  20           HA       ARG  20  18.537  12.944   9.808
  159   1HB   ARG  20          1HB       ARG  20  19.479  10.678   9.242
  160   2HB   ARG  20          2HB       ARG  20  19.582  11.192   7.557
  161   1HG   ARG  20          1HG       ARG  20  21.103  12.998   8.147
  162   2HG   ARG  20          2HG       ARG  20  20.917  12.639   9.864
  163   1HD   ARG  20          1HD       ARG  20  22.040  10.542   9.646
  164   2HD   ARG  20          2HD       ARG  20  21.954  10.600   7.886
  165    HE   ARG  20           HE       ARG  20  23.906  11.913   7.914
  166   1HH1  ARG  20          1HH2      ARG  20  24.435  10.825  10.701
  167   2HH1  ARG  20          2HH2      ARG  20  24.711  12.286  11.590
  168   1HH2  ARG  20          1HH1      ARG  20  23.332  14.339   9.161
  169   2HH2  ARG  20          2HH1      ARG  20  24.086  14.275  10.719
  170    H    GLU  21           H        GLU  21  17.466  12.854   6.448
  171    HA   GLU  21           HA       GLU  21  18.190  15.716   6.357
  172   1HB   GLU  21          1HB       GLU  21  20.141  14.306   5.428
  173   2HB   GLU  21          2HB       GLU  21  19.066  13.921   4.084
  174   1HG   GLU  21          1HG       GLU  21  18.722  16.440   3.823
  175   2HG   GLU  21          2HG       GLU  21  20.082  16.641   4.926
  176    H    GLY  22           H        GLY  22  16.790  12.964   4.547
  177   1HA   GLY  22          1HA       GLY  22  14.994  12.940   3.027
  178   2HA   GLY  22          2HA       GLY  22  14.220  13.921   4.259
  179    H    ASP  23           H        ASP  23  17.056  15.199   2.666
  180    HA   ASP  23           HA       ASP  23  15.896  17.632   1.906
  181   1HB   ASP  23          1HB       ASP  23  18.297  17.329   1.713
  182   2HB   ASP  23          2HB       ASP  23  18.086  16.068   0.499
  183    H    LYS  24           H        LYS  24  16.417  14.870  -0.324
  184    HA   LYS  24           HA       LYS  24  14.287  15.931  -2.096
  185   1HB   LYS  24          1HB       LYS  24  16.042  13.466  -2.374
  186   2HB   LYS  24          2HB       LYS  24  14.964  14.110  -3.611
  187   1HG   LYS  24          1HG       LYS  24  16.293  16.313  -3.368
  188   2HG   LYS  24          2HG       LYS  24  17.484  15.350  -2.499
  189   1HD   LYS  24          1HD       LYS  24  18.312  15.202  -4.674
  190   2HD   LYS  24          2HD       LYS  24  17.309  13.755  -4.605
  191   1HE   LYS  24          1HE       LYS  24  15.472  14.938  -5.718
  192   2HE   LYS  24          2HE       LYS  24  16.401  16.437  -5.702
  193   1HZ   LYS  24          1HZ       LYS  24  17.528  14.020  -6.945
  194   2HZ   LYS  24          2HZ       LYS  24  16.406  14.965  -7.802
  195   3HZ   LYS  24          3HZ       LYS  24  17.868  15.649  -7.270
  196    H    HIS  25           H        HIS  25  12.760  14.074  -2.925
  197    HA   HIS  25           HA       HIS  25  11.816  12.438  -0.587
  198   1HB   HIS  25          1HB       HIS  25   9.534  12.772  -1.415
  199   2HB   HIS  25          2HB       HIS  25  10.293  14.341  -1.143
  200    HD1  HIS  25           HD1      HIS  25  11.349  15.493  -3.364
  201    HD2  HIS  25           HD2      HIS  25   8.638  12.395  -4.020
  202    HE1  HIS  25           HE1      HIS  25  10.615  15.684  -5.781
  203    H    LYS  26           H        LYS  26  13.689  11.368  -2.220
  204    HA   LYS  26           HA       LYS  26  12.134   9.420  -3.861
  205   1HB   LYS  26          1HB       LYS  26  13.737   9.483  -5.614
  206   2HB   LYS  26          2HB       LYS  26  13.412  11.171  -5.228
  207   1HG   LYS  26          1HG       LYS  26  15.432  11.013  -3.631
  208   2HG   LYS  26          2HG       LYS  26  15.823   9.516  -4.476
  209   1HD   LYS  26          1HD       LYS  26  15.661  10.870  -6.645
  210   2HD   LYS  26          2HD       LYS  26  15.665  12.307  -5.623
  211   1HE   LYS  26          1HE       LYS  26  17.947  11.939  -6.214
  212   2HE   LYS  26          2HE       LYS  26  17.790  11.369  -4.552
  213   1HZ   LYS  26          1HZ       LYS  26  17.326   9.472  -6.739
  214   2HZ   LYS  26          2HZ       LYS  26  18.927   9.901  -6.366
  215   3HZ   LYS  26          3HZ       LYS  26  17.935   9.195  -5.181
  216    H    LEU  27           H        LEU  27  12.877   7.284  -3.731
  217    HA   LEU  27           HA       LEU  27  15.098   6.756  -1.771
  218   1HB   LEU  27          1HB       LEU  27  12.654   6.139  -1.122
  219   2HB   LEU  27          2HB       LEU  27  12.815   4.855  -2.317
  220    HG   LEU  27           HG       LEU  27  14.896   4.090  -1.120
  221   1HD1  LEU  27          1HD1      LEU  27  14.166   6.423   0.617
  222   2HD1  LEU  27          2HD1      LEU  27  14.765   4.977   1.427
  223   3HD1  LEU  27          3HD1      LEU  27  15.753   5.775   0.208
  224   1HD2  LEU  27          1HD2      LEU  27  12.590   3.120  -0.761
  225   2HD2  LEU  27          2HD2      LEU  27  13.676   2.923   0.614
  226   3HD2  LEU  27          3HD2      LEU  27  12.430   4.170   0.646
  227    H    LYS  28           H        LYS  28  16.650   5.231  -2.445
  228    HA   LYS  28           HA       LYS  28  16.496   4.505  -5.318
  229   1HB   LYS  28          1HB       LYS  28  18.556   5.599  -4.192
  230   2HB   LYS  28          2HB       LYS  28  18.857   4.009  -3.494
  231   1HG   LYS  28          1HG       LYS  28  19.179   3.006  -5.622
  232   2HG   LYS  28          2HG       LYS  28  18.445   4.363  -6.473
  233   1HD   LYS  28          1HD       LYS  28  20.840   4.512  -6.761
  234   2HD   LYS  28          2HD       LYS  28  20.341   5.808  -5.676
  235   1HE   LYS  28          1HE       LYS  28  21.115   4.621  -3.752
  236   2HE   LYS  28          2HE       LYS  28  21.317   3.128  -4.668
  237   1HZ   LYS  28          1HZ       LYS  28  22.930   4.526  -6.072
  238   2HZ   LYS  28          2HZ       LYS  28  22.952   5.578  -4.738
  239   3HZ   LYS  28          3HZ       LYS  28  23.450   3.967  -4.555
  240    H    LYS  29           H        LYS  29  16.956   2.311  -6.007
  241    HA   LYS  29           HA       LYS  29  15.508   0.295  -4.610
  242   1HB   LYS  29          1HB       LYS  29  16.903  -1.250  -6.194
  243   2HB   LYS  29          2HB       LYS  29  15.779  -0.093  -6.904
  244   1HG   LYS  29          1HG       LYS  29  17.487   1.375  -7.567
  245   2HG   LYS  29          2HG       LYS  29  18.642   0.711  -6.414
  246   1HD   LYS  29          1HD       LYS  29  18.755  -1.379  -7.703
  247   2HD   LYS  29          2HD       LYS  29  17.577  -0.744  -8.851
  248   1HE   LYS  29          1HE       LYS  29  19.774  -0.408  -9.800
  249   2HE   LYS  29          2HE       LYS  29  19.163   1.168  -9.297
  250   1HZ   LYS  29          1HZ       LYS  29  20.764  -0.441  -7.426
  251   2HZ   LYS  29          2HZ       LYS  29  21.545   0.447  -8.642
  252   3HZ   LYS  29          3HZ       LYS  29  20.571   1.246  -7.502
  253    H    SER  30           H        SER  30  18.984   1.027  -4.694
  254    HA   SER  30           HA       SER  30  19.920  -1.256  -3.309
  255   1HB   SER  30          1HB       SER  30  21.093   1.504  -2.979
  256   2HB   SER  30          2HB       SER  30  21.928  -0.047  -2.958
  257    HG   SER  30           HG       SER  30  21.863   1.373  -4.981
  258    H    GLU  31           H        GLU  31  18.739   1.857  -2.030
  259    HA   GLU  31           HA       GLU  31  19.293   1.037   0.698
  260   1HB   GLU  31          1HB       GLU  31  17.907   3.405  -0.556
  261   2HB   GLU  31          2HB       GLU  31  17.738   3.129   1.177
  262   1HG   GLU  31          1HG       GLU  31  19.650   4.656   0.544
  263   2HG   GLU  31          2HG       GLU  31  20.124   3.256   1.506
  264    H    LEU  32           H        LEU  32  16.407   1.285  -1.363
  265    HA   LEU  32           HA       LEU  32  14.452   0.565   0.556
  266   1HB   LEU  32          1HB       LEU  32  13.777   1.299  -1.668
  267   2HB   LEU  32          2HB       LEU  32  14.613  -0.061  -2.414
  268    HG   LEU  32           HG       LEU  32  13.061  -1.640  -1.403
  269   1HD1  LEU  32          1HD1      LEU  32  12.111   0.812   0.079
  270   2HD1  LEU  32          2HD1      LEU  32  11.035  -0.565  -0.157
  271   3HD1  LEU  32          3HD1      LEU  32  12.546  -0.770   0.725
  272   1HD2  LEU  32          1HD2      LEU  32  11.634   0.743  -2.625
  273   2HD2  LEU  32          2HD2      LEU  32  12.353  -0.604  -3.508
  274   3HD2  LEU  32          3HD2      LEU  32  10.950  -0.875  -2.473
  275    H    LYS  33           H        LYS  33  16.582  -1.512  -1.439
  276    HA   LYS  33           HA       LYS  33  15.474  -3.970  -0.748
  277   1HB   LYS  33          1HB       LYS  33  17.453  -3.497  -2.315
  278   2HB   LYS  33          2HB       LYS  33  18.465  -3.520  -0.871
  279   1HG   LYS  33          1HG       LYS  33  17.736  -5.797  -0.355
  280   2HG   LYS  33          2HG       LYS  33  16.639  -5.781  -1.736
  281   1HD   LYS  33          1HD       LYS  33  18.654  -5.353  -3.209
  282   2HD   LYS  33          2HD       LYS  33  19.664  -5.662  -1.796
  283   1HE   LYS  33          1HE       LYS  33  17.615  -7.609  -2.892
  284   2HE   LYS  33          2HE       LYS  33  19.346  -7.692  -3.220
  285   1HZ   LYS  33          1HZ       LYS  33  18.904  -7.422  -0.447
  286   2HZ   LYS  33          2HZ       LYS  33  17.989  -8.726  -1.037
  287   3HZ   LYS  33          3HZ       LYS  33  19.670  -8.683  -1.284
  288    H    GLU  34           H        GLU  34  18.176  -2.328   0.929
  289    HA   GLU  34           HA       GLU  34  18.430  -4.052   3.115
  290   1HB   GLU  34          1HB       GLU  34  18.592  -1.019   3.109
  291   2HB   GLU  34          2HB       GLU  34  19.139  -2.032   4.445
  292   1HG   GLU  34          1HG       GLU  34  20.781  -3.116   3.035
  293   2HG   GLU  34          2HG       GLU  34  20.153  -2.300   1.602
  294    H    LEU  35           H        LEU  35  15.938  -1.591   2.570
  295    HA   LEU  35           HA       LEU  35  14.734  -1.817   5.193
  296   1HB   LEU  35          1HB       LEU  35  14.217  -0.392   2.718
  297   2HB   LEU  35          2HB       LEU  35  12.719  -1.147   3.248
  298    HG   LEU  35           HG       LEU  35  14.445   0.486   5.128
  299   1HD1  LEU  35          1HD1      LEU  35  12.185   1.392   3.323
  300   2HD1  LEU  35          2HD1      LEU  35  12.802   2.334   4.680
  301   3HD1  LEU  35          3HD1      LEU  35  13.851   1.972   3.309
  302   1HD2  LEU  35          1HD2      LEU  35  11.533  -0.378   5.121
  303   2HD2  LEU  35          2HD2      LEU  35  12.799  -0.979   6.191
  304   3HD2  LEU  35          3HD2      LEU  35  12.252   0.692   6.323
  305    H    ILE  36           H        ILE  36  13.967  -3.434   2.068
  306    HA   ILE  36           HA       ILE  36  11.801  -5.010   2.949
  307    HB   ILE  36           HB       ILE  36  14.050  -5.763   1.065
  308   1HG1  ILE  36          1HG1      ILE  36  11.287  -4.626   0.520
  309   2HG1  ILE  36          2HG1      ILE  36  12.767  -3.669   0.519
  310   1HG2  ILE  36          1HG2      ILE  36  11.298  -6.939   1.566
  311   2HG2  ILE  36          2HG2      ILE  36  12.263  -7.306   0.137
  312   3HG2  ILE  36          3HG2      ILE  36  12.852  -7.756   1.735
  313   1HD1  ILE  36          1HD1      ILE  36  13.651  -5.362  -1.212
  314   2HD1  ILE  36          2HD1      ILE  36  11.976  -5.889  -1.369
  315   3HD1  ILE  36          3HD1      ILE  36  12.417  -4.227  -1.760
  316    H    ASN  37           H        ASN  37  15.293  -5.526   3.354
  317    HA   ASN  37           HA       ASN  37  15.161  -8.155   4.417
  318   1HB   ASN  37          1HB       ASN  37  17.235  -6.928   3.669
  319   2HB   ASN  37          2HB       ASN  37  17.176  -6.032   5.188
  320   1HD2  ASN  37          2HD2      ASN  37  18.669  -6.942   6.609
  321   2HD2  ASN  37          1HD2      ASN  37  18.918  -8.607   6.825
  322    H    ASN  38           H        ASN  38  14.503  -5.053   5.896
  323    HA   ASN  38           HA       ASN  38  14.125  -6.403   8.564
  324   1HB   ASN  38          1HB       ASN  38  14.833  -3.514   7.983
  325   2HB   ASN  38          2HB       ASN  38  14.619  -4.229   9.581
  326   1HD2  ASN  38          2HD2      ASN  38  16.735  -4.213   6.719
  327   2HD2  ASN  38          1HD2      ASN  38  18.057  -4.953   7.484
  328    H    GLU  39           H        GLU  39  12.468  -5.040   5.975
  329    HA   GLU  39           HA       GLU  39  10.346  -3.835   7.691
  330   1HB   GLU  39          1HB       GLU  39  11.280  -2.722   5.569
  331   2HB   GLU  39          2HB       GLU  39  10.378  -3.943   4.672
  332   1HG   GLU  39          1HG       GLU  39   8.324  -3.222   5.992
  333   2HG   GLU  39          2HG       GLU  39   9.281  -1.856   6.567
  334    H    LEU  40           H        LEU  40  10.888  -6.563   5.498
  335    HA   LEU  40           HA       LEU  40   8.171  -7.613   6.250
  336   1HB   LEU  40          1HB       LEU  40   9.601  -8.052   3.614
  337   2HB   LEU  40          2HB       LEU  40   7.984  -8.606   4.040
  338    HG   LEU  40           HG       LEU  40   8.811  -5.689   3.957
  339   1HD1  LEU  40          1HD1      LEU  40   7.364  -7.403   1.918
  340   2HD1  LEU  40          2HD1      LEU  40   7.442  -5.643   1.853
  341   3HD1  LEU  40          3HD1      LEU  40   8.919  -6.596   1.708
  342   1HD2  LEU  40          1HD2      LEU  40   6.204  -7.157   4.409
  343   2HD2  LEU  40          2HD2      LEU  40   6.921  -5.866   5.373
  344   3HD2  LEU  40          3HD2      LEU  40   6.216  -5.501   3.801
  345    H    SER  41           H        SER  41  10.724  -8.107   7.580
  346    HA   SER  41           HA       SER  41  11.767 -10.665   6.739
  347   1HB   SER  41          1HB       SER  41  12.991 -10.644   8.816
  348   2HB   SER  41          2HB       SER  41  12.973  -8.994   8.199
  349    HG   SER  41           HG       SER  41  10.785  -9.385   9.663
  350    H    HIS  42           H        HIS  42   9.042  -9.682   8.687
  351    HA   HIS  42           HA       HIS  42   8.715 -12.218  10.057
  352   1HB   HIS  42          1HB       HIS  42   6.550 -10.179   9.514
  353   2HB   HIS  42          2HB       HIS  42   6.656 -11.317  10.858
  354    HD1  HIS  42           HD1      HIS  42   8.922 -10.929  12.415
  355    HD2  HIS  42           HD2      HIS  42   7.587  -7.697  10.146
  356    HE1  HIS  42           HE1      HIS  42   9.982  -8.863  13.422
  357    H    PHE  43           H        PHE  43   7.250 -10.759   7.146
  358    HA   PHE  43           HA       PHE  43   5.563 -13.089   6.673
  359   1HB   PHE  43          1HB       PHE  43   6.287 -10.729   4.916
  360   2HB   PHE  43          2HB       PHE  43   5.105 -11.964   4.481
  361    HD1  PHE  43           HD1      PHE  43   3.053 -12.283   5.906
  362    HD2  PHE  43           HD2      PHE  43   5.757  -8.995   6.477
  363    HE1  PHE  43           HE1      PHE  43   1.326 -11.092   7.224
  364    HE2  PHE  43           HE2      PHE  43   4.029  -7.805   7.796
  365    HZ   PHE  43           HZ       PHE  43   1.813  -8.854   8.170
  366    H    LEU  44           H        LEU  44   8.809 -12.173   5.861
  367    HA   LEU  44           HA       LEU  44   9.306 -13.547   3.493
  368   1HB   LEU  44          1HB       LEU  44  10.879 -12.269   5.279
  369   2HB   LEU  44          2HB       LEU  44  11.301 -13.922   5.703
  370    HG   LEU  44           HG       LEU  44  12.871 -13.141   4.038
  371   1HD1  LEU  44          1HD1      LEU  44  11.850 -15.496   3.888
  372   2HD1  LEU  44          2HD1      LEU  44  10.946 -14.884   2.502
  373   3HD1  LEU  44          3HD1      LEU  44  12.708 -14.898   2.469
  374   1HD2  LEU  44          1HD2      LEU  44  10.990 -11.462   3.106
  375   2HD2  LEU  44          2HD2      LEU  44  12.345 -11.981   2.111
  376   3HD2  LEU  44          3HD2      LEU  44  10.775 -12.753   1.923
  377    H    GLU  45           H        GLU  45   8.594 -14.871   6.643
  378    HA   GLU  45           HA       GLU  45   9.461 -17.573   5.981
  379   1HB   GLU  45          1HB       GLU  45   7.722 -16.493   8.215
  380   2HB   GLU  45          2HB       GLU  45   8.244 -18.173   8.091
  381   1HG   GLU  45          1HG       GLU  45  10.588 -17.491   8.193
  382   2HG   GLU  45          2HG       GLU  45  10.117 -15.791   8.211
  383    H    GLU  46           H        GLU  46   6.364 -15.840   6.024
  384    HA   GLU  46           HA       GLU  46   4.904 -18.259   5.186
  385   1HB   GLU  46          1HB       GLU  46   4.012 -15.387   5.564
  386   2HB   GLU  46          2HB       GLU  46   2.936 -16.728   5.167
  387   1HG   GLU  46          1HG       GLU  46   3.650 -17.894   7.237
  388   2HG   GLU  46          2HG       GLU  46   4.673 -16.517   7.644
  389    H    ILE  47           H        ILE  47   6.635 -18.057   3.228
  390    HA   ILE  47           HA       ILE  47   5.229 -16.642   0.972
  391    HB   ILE  47           HB       ILE  47   8.168 -17.363   1.169
  392   1HG1  ILE  47          1HG1      ILE  47   7.642 -15.583   2.765
  393   2HG1  ILE  47          2HG1      ILE  47   8.535 -14.914   1.403
  394   1HG2  ILE  47          1HG2      ILE  47   6.590 -15.732  -0.845
  395   2HG2  ILE  47          2HG2      ILE  47   8.346 -15.901  -0.835
  396   3HG2  ILE  47          3HG2      ILE  47   7.328 -17.310  -1.124
  397   1HD1  ILE  47          1HD1      ILE  47   6.174 -14.392   0.410
  398   2HD1  ILE  47          2HD1      ILE  47   5.609 -14.625   2.063
  399   3HD1  ILE  47          3HD1      ILE  47   6.789 -13.371   1.705
  400    H    LYS  48           H        LYS  48   4.060 -18.264  -0.014
  401    HA   LYS  48           HA       LYS  48   5.117 -21.008  -0.133
  402   1HB   LYS  48          1HB       LYS  48   2.682 -19.900  -1.560
  403   2HB   LYS  48          2HB       LYS  48   3.020 -21.585  -1.168
  404   1HG   LYS  48          1HG       LYS  48   2.609 -19.393   0.891
  405   2HG   LYS  48          2HG       LYS  48   1.366 -20.538   0.387
  406   1HD   LYS  48          1HD       LYS  48   3.065 -22.379   1.034
  407   2HD   LYS  48          2HD       LYS  48   3.931 -21.096   1.882
  408   1HE   LYS  48          1HE       LYS  48   1.862 -20.569   3.153
  409   2HE   LYS  48          2HE       LYS  48   1.045 -21.906   2.345
  410   1HZ   LYS  48          1HZ       LYS  48   3.587 -22.388   3.740
  411   2HZ   LYS  48          2HZ       LYS  48   2.154 -22.274   4.640
  412   3HZ   LYS  48          3HZ       LYS  48   2.306 -23.461   3.435
  413    H    GLU  49           H        GLU  49   4.091 -18.595  -2.572
  414    HA   GLU  49           HA       GLU  49   5.481 -19.996  -4.722
  415   1HB   GLU  49          1HB       GLU  49   4.085 -17.326  -4.484
  416   2HB   GLU  49          2HB       GLU  49   4.964 -17.777  -5.946
  417   1HG   GLU  49          1HG       GLU  49   2.518 -18.338  -6.042
  418   2HG   GLU  49          2HG       GLU  49   3.568 -19.739  -6.247
  419    H    GLN  50           H        GLN  50   7.683 -19.983  -4.808
  420    HA   GLN  50           HA       GLN  50   9.189 -17.755  -3.586
  421   1HB   GLN  50          1HB       GLN  50   9.869 -20.169  -3.314
  422   2HB   GLN  50          2HB       GLN  50  10.264 -20.190  -5.034
  423   1HG   GLN  50          1HG       GLN  50  11.879 -18.373  -4.714
  424   2HG   GLN  50          2HG       GLN  50  11.454 -18.274  -3.005
  425   1HE2  GLN  50          2HE2      GLN  50  11.183 -21.382  -3.073
  426   2HE2  GLN  50          1HE2      GLN  50  12.790 -21.916  -2.948
  427    H    GLU  51           H        GLU  51   8.191 -18.866  -6.736
  428    HA   GLU  51           HA       GLU  51  10.221 -17.403  -8.211
  429   1HB   GLU  51          1HB       GLU  51   8.855 -19.440  -9.030
  430   2HB   GLU  51          2HB       GLU  51   7.558 -18.285  -9.336
  431   1HG   GLU  51          1HG       GLU  51   9.095 -16.965 -10.770
  432   2HG   GLU  51          2HG       GLU  51  10.356 -18.169 -10.501
  433    H    VAL  52           H        VAL  52   7.129 -16.464  -6.861
  434    HA   VAL  52           HA       VAL  52   6.875 -14.103  -8.581
  435    HB   VAL  52           HB       VAL  52   5.194 -13.399  -6.905
  436   1HG1  VAL  52          1HG1      VAL  52   4.962 -16.292  -7.762
  437   2HG1  VAL  52          2HG1      VAL  52   3.618 -15.270  -7.248
  438   3HG1  VAL  52          3HG1      VAL  52   4.504 -14.886  -8.725
  439   1HG2  VAL  52          1HG2      VAL  52   6.208 -15.845  -5.467
  440   2HG2  VAL  52          2HG2      VAL  52   6.105 -14.198  -4.853
  441   3HG2  VAL  52          3HG2      VAL  52   4.636 -15.136  -5.117
  442    H    VAL  53           H        VAL  53   8.118 -14.763  -5.269
  443    HA   VAL  53           HA       VAL  53   8.821 -12.010  -4.817
  444    HB   VAL  53           HB       VAL  53   9.910 -14.569  -3.601
  445   1HG1  VAL  53          1HG1      VAL  53  10.352 -11.652  -2.938
  446   2HG1  VAL  53          2HG1      VAL  53  10.595 -12.930  -1.747
  447   3HG1  VAL  53          3HG1      VAL  53  11.566 -12.900  -3.219
  448   1HG2  VAL  53          1HG2      VAL  53   7.740 -12.610  -2.825
  449   2HG2  VAL  53          2HG2      VAL  53   7.604 -14.355  -3.043
  450   3HG2  VAL  53          3HG2      VAL  53   8.474 -13.705  -1.654
  451    H    ASP  54           H        ASP  54  10.441 -14.760  -6.306
  452    HA   ASP  54           HA       ASP  54  13.076 -13.738  -6.442
  453   1HB   ASP  54          1HB       ASP  54  11.549 -15.491  -8.384
  454   2HB   ASP  54          2HB       ASP  54  13.280 -15.179  -8.502
  455    H    LYS  55           H        LYS  55  10.310 -13.243  -8.653
  456    HA   LYS  55           HA       LYS  55  11.847 -11.629 -10.487
  457   1HB   LYS  55          1HB       LYS  55   8.845 -11.816 -10.051
  458   2HB   LYS  55          2HB       LYS  55   9.599 -10.971 -11.402
  459   1HG   LYS  55          1HG       LYS  55  10.318 -13.855 -10.886
  460   2HG   LYS  55          2HG       LYS  55   8.800 -13.476 -11.695
  461   1HD   LYS  55          1HD       LYS  55  10.010 -12.199 -13.414
  462   2HD   LYS  55          2HD       LYS  55  11.539 -12.536 -12.602
  463   1HE   LYS  55          1HE       LYS  55  11.151 -14.091 -14.491
  464   2HE   LYS  55          2HE       LYS  55  11.217 -14.945 -12.950
  465   1HZ   LYS  55          1HZ       LYS  55   8.799 -14.925 -12.881
  466   2HZ   LYS  55          2HZ       LYS  55   8.745 -14.117 -14.372
  467   3HZ   LYS  55          3HZ       LYS  55   9.359 -15.699 -14.286
  468    H    VAL  56           H        VAL  56  10.163 -10.889  -7.495
  469    HA   VAL  56           HA       VAL  56   9.977  -8.031  -7.892
  470    HB   VAL  56           HB       VAL  56  10.276  -9.732  -5.401
  471   1HG1  VAL  56          1HG1      VAL  56   9.967  -6.747  -5.763
  472   2HG1  VAL  56          2HG1      VAL  56   9.454  -7.558  -4.286
  473   3HG1  VAL  56          3HG1      VAL  56  11.146  -7.610  -4.776
  474   1HG2  VAL  56          1HG2      VAL  56   7.949  -8.278  -6.697
  475   2HG2  VAL  56          2HG2      VAL  56   8.154 -10.026  -6.568
  476   3HG2  VAL  56          3HG2      VAL  56   7.877  -9.061  -5.118
  477    H    MET  57           H        MET  57  12.413 -10.025  -6.186
  478    HA   MET  57           HA       MET  57  14.280  -7.996  -5.700
  479   1HB   MET  57          1HB       MET  57  14.779 -10.907  -6.398
  480   2HB   MET  57          2HB       MET  57  15.988  -9.820  -5.712
  481   1HG   MET  57          1HG       MET  57  13.315 -10.308  -4.383
  482   2HG   MET  57          2HG       MET  57  14.735 -11.296  -4.039
  483   1HE   MET  57          1HE       MET  57  13.272 -10.074  -1.906
  484   2HE   MET  57          2HE       MET  57  14.880 -10.596  -1.385
  485   3HE   MET  57          3HE       MET  57  14.278  -9.002  -0.935
  486    H    GLU  58           H        GLU  58  13.534  -9.634  -8.715
  487    HA   GLU  58           HA       GLU  58  15.879  -8.430 -10.065
  488   1HB   GLU  58          1HB       GLU  58  14.883 -10.805 -10.556
  489   2HB   GLU  58          2HB       GLU  58  13.646  -9.926 -11.453
  490   1HG   GLU  58          1HG       GLU  58  15.333 -10.458 -13.053
  491   2HG   GLU  58          2HG       GLU  58  15.569  -8.753 -12.670
  492    H    THR  59           H        THR  59  12.350  -8.078  -9.956
  493    HA   THR  59           HA       THR  59  12.311  -6.034 -12.018
  494    HB   THR  59           HB       THR  59  10.306  -6.524  -9.785
  495    HG1  THR  59           HG1      THR  59  10.951  -7.927 -12.014
  496   1HG2  THR  59          1HG2      THR  59  10.126  -4.338 -11.005
  497   2HG2  THR  59          2HG2      THR  59   9.944  -5.243 -12.507
  498   3HG2  THR  59          3HG2      THR  59   8.727  -5.384 -11.239
  499    H    LEU  60           H        LEU  60  12.592  -5.968  -8.453
  500    HA   LEU  60           HA       LEU  60  12.643  -3.056  -8.291
  501   1HB   LEU  60          1HB       LEU  60  12.139  -4.340  -6.296
  502   2HB   LEU  60          2HB       LEU  60  13.612  -5.288  -6.477
  503    HG   LEU  60           HG       LEU  60  14.997  -3.372  -5.987
  504   1HD1  LEU  60          1HD1      LEU  60  12.404  -1.851  -6.278
  505   2HD1  LEU  60          2HD1      LEU  60  13.754  -1.176  -5.364
  506   3HD1  LEU  60          3HD1      LEU  60  13.949  -1.555  -7.074
  507   1HD2  LEU  60          1HD2      LEU  60  12.613  -3.486  -4.112
  508   2HD2  LEU  60          2HD2      LEU  60  14.043  -4.516  -4.037
  509   3HD2  LEU  60          3HD2      LEU  60  14.183  -2.789  -3.712
  510    H    ASP  61           H        ASP  61  15.243  -5.530  -8.079
  511    HA   ASP  61           HA       ASP  61  17.408  -3.748  -8.144
  512   1HB   ASP  61          1HB       ASP  61  17.105  -6.516  -9.336
  513   2HB   ASP  61          2HB       ASP  61  18.640  -5.647  -9.331
  514    H    GLU  62           H        GLU  62  15.103  -4.422 -10.608
  515    HA   GLU  62           HA       GLU  62  16.839  -3.219 -12.716
  516   1HB   GLU  62          1HB       GLU  62  14.218  -4.680 -12.742
  517   2HB   GLU  62          2HB       GLU  62  14.827  -3.851 -14.167
  518   1HG   GLU  62          1HG       GLU  62  16.749  -5.265 -14.297
  519   2HG   GLU  62          2HG       GLU  62  16.460  -5.920 -12.685
  520    H    ASP  63           H        ASP  63  15.996  -1.633 -10.703
  521    HA   ASP  63           HA       ASP  63  13.716  -0.042 -10.827
  522   1HB   ASP  63          1HB       ASP  63  15.112   1.833 -10.118
  523   2HB   ASP  63          2HB       ASP  63  15.546   0.356  -9.259
  524    H    GLY  64           H        GLY  64  16.476  -0.105 -13.018
  525   1HA   GLY  64          1HA       GLY  64  16.904   0.955 -15.046
  526   2HA   GLY  64          2HA       GLY  64  15.179   0.644 -15.311
  527    H    ASP  65           H        ASP  65  15.116   2.679 -12.740
  528    HA   ASP  65           HA       ASP  65  14.924   5.092 -14.489
  529   1HB   ASP  65          1HB       ASP  65  12.934   4.329 -13.135
  530   2HB   ASP  65          2HB       ASP  65  13.846   4.744 -11.683
  531    H    GLY  66           H        GLY  66  16.626   3.979 -11.468
  532   1HA   GLY  66          1HA       GLY  66  18.776   4.945 -10.919
  533   2HA   GLY  66          2HA       GLY  66  18.247   6.456 -11.654
  534    H    GLU  67           H        GLU  67  15.552   6.203 -10.356
  535    HA   GLU  67           HA       GLU  67  16.182   6.367  -7.473
  536   1HB   GLU  67          1HB       GLU  67  15.351   8.617  -7.215
  537   2HB   GLU  67          2HB       GLU  67  16.556   8.646  -8.502
  538   1HG   GLU  67          1HG       GLU  67  14.568   8.304 -10.118
  539   2HG   GLU  67          2HG       GLU  67  13.549   8.762  -8.753
  540    H    CYS  68           H        CYS  68  14.484   5.521  -6.298
  541    HA   CYS  68           HA       CYS  68  11.900   5.052  -7.741
  542   1HB   CYS  68          1HB       CYS  68  12.766   3.776  -5.139
  543   2HB   CYS  68          2HB       CYS  68  11.529   3.222  -6.266
  544    HG   CYS  68           HG       CYS  68  13.901   3.140  -7.907
  545    H    ASP  69           H        ASP  69  10.157   6.236  -7.125
  546    HA   ASP  69           HA       ASP  69  10.384   8.098  -4.876
  547   1HB   ASP  69          1HB       ASP  69   9.221   8.566  -7.110
  548   2HB   ASP  69          2HB       ASP  69   7.906   7.551  -6.517
  549    H    PHE  70           H        PHE  70   7.950   8.205  -3.704
  550    HA   PHE  70           HA       PHE  70   7.956   5.835  -2.009
  551   1HB   PHE  70          1HB       PHE  70   7.445   8.171  -1.182
  552   2HB   PHE  70          2HB       PHE  70   5.942   8.113  -2.098
  553    HD1  PHE  70           HD1      PHE  70   4.276   6.233  -1.580
  554    HD2  PHE  70           HD2      PHE  70   7.583   7.217   0.978
  555    HE1  PHE  70           HE1      PHE  70   3.164   5.068   0.306
  556    HE2  PHE  70           HE2      PHE  70   6.472   6.053   2.863
  557    HZ   PHE  70           HZ       PHE  70   4.263   4.977   2.528
  558    H    GLN  71           H        GLN  71   6.091   6.949  -4.759
  559    HA   GLN  71           HA       GLN  71   3.864   5.140  -4.458
  560   1HB   GLN  71          1HB       GLN  71   3.959   7.065  -6.082
  561   2HB   GLN  71          2HB       GLN  71   5.105   6.130  -7.043
  562   1HG   GLN  71          1HG       GLN  71   3.412   4.299  -7.211
  563   2HG   GLN  71          2HG       GLN  71   2.262   5.326  -6.354
  564   1HE2  GLN  71          2HE2      GLN  71   0.869   5.359  -8.307
  565   2HE2  GLN  71          1HE2      GLN  71   1.289   6.319  -9.643
  566    H    GLU  72           H        GLU  72   7.105   4.805  -5.847
  567    HA   GLU  72           HA       GLU  72   6.616   2.157  -6.925
  568   1HB   GLU  72          1HB       GLU  72   9.179   3.640  -6.270
  569   2HB   GLU  72          2HB       GLU  72   9.132   2.066  -7.065
  570   1HG   GLU  72          1HG       GLU  72   7.693   3.059  -8.852
  571   2HG   GLU  72          2HG       GLU  72   7.893   4.637  -8.088
  572    H    PHE  73           H        PHE  73   7.442   3.403  -3.806
  573    HA   PHE  73           HA       PHE  73   8.409   0.843  -2.691
  574   1HB   PHE  73          1HB       PHE  73   9.229   2.766  -1.534
  575   2HB   PHE  73          2HB       PHE  73   7.660   3.557  -1.574
  576    HD1  PHE  73           HD1      PHE  73   5.748   2.528  -0.204
  577    HD2  PHE  73           HD2      PHE  73   9.871   1.448   0.326
  578    HE1  PHE  73           HE1      PHE  73   5.225   1.634   2.049
  579    HE2  PHE  73           HE2      PHE  73   9.348   0.557   2.580
  580    HZ   PHE  73           HZ       PHE  73   7.024   0.651   3.442
  581    H    MET  74           H        MET  74   5.273   2.542  -2.733
  582    HA   MET  74           HA       MET  74   4.043   0.467  -1.120
  583   1HB   MET  74          1HB       MET  74   3.068   2.800  -1.660
  584   2HB   MET  74          2HB       MET  74   2.599   2.108  -3.214
  585   1HG   MET  74          1HG       MET  74   0.709   1.831  -1.775
  586   2HG   MET  74          2HG       MET  74   1.464   0.243  -1.900
  587   1HE   MET  74          1HE       MET  74   2.572  -1.028  -0.074
  588   2HE   MET  74          2HE       MET  74   1.946  -0.805   1.557
  589   3HE   MET  74          3HE       MET  74   0.832  -0.974   0.193
  590    H    ALA  75           H        ALA  75   4.093   0.941  -4.725
  591    HA   ALA  75           HA       ALA  75   2.737  -1.459  -5.333
  592   1HB   ALA  75          1HB       ALA  75   4.953  -0.018  -6.809
  593   2HB   ALA  75          2HB       ALA  75   4.012  -1.343  -7.494
  594   3HB   ALA  75          3HB       ALA  75   3.217   0.169  -7.056
  595    H    PHE  76           H        PHE  76   6.302  -1.011  -5.137
  596    HA   PHE  76           HA       PHE  76   6.879  -3.778  -5.537
  597   1HB   PHE  76          1HB       PHE  76   8.384  -1.465  -4.337
  598   2HB   PHE  76          2HB       PHE  76   9.025  -3.086  -4.083
  599    HD1  PHE  76           HD1      PHE  76   8.847  -4.598  -6.384
  600    HD2  PHE  76           HD2      PHE  76   9.304  -0.329  -6.172
  601    HE1  PHE  76           HE1      PHE  76   9.809  -4.577  -8.660
  602    HE2  PHE  76           HE2      PHE  76  10.266  -0.318  -8.449
  603    HZ   PHE  76           HZ       PHE  76  10.521  -2.442  -9.696
  604    H    VAL  77           H        VAL  77   6.117  -1.965  -2.605
  605    HA   VAL  77           HA       VAL  77   6.666  -4.160  -0.798
  606    HB   VAL  77           HB       VAL  77   5.016  -1.634  -0.544
  607   1HG1  VAL  77          1HG1      VAL  77   5.470  -3.863   1.453
  608   2HG1  VAL  77          2HG1      VAL  77   5.054  -2.223   1.951
  609   3HG1  VAL  77          3HG1      VAL  77   3.936  -3.152   0.952
  610   1HG2  VAL  77          1HG2      VAL  77   7.629  -1.715  -0.616
  611   2HG2  VAL  77          2HG2      VAL  77   6.851  -0.795   0.667
  612   3HG2  VAL  77          3HG2      VAL  77   7.493  -2.401   1.003
  613    H    SER  78           H        SER  78   3.843  -3.114  -2.644
  614    HA   SER  78           HA       SER  78   1.960  -4.882  -1.363
  615   1HB   SER  78          1HB       SER  78   0.448  -4.173  -2.990
  616   2HB   SER  78          2HB       SER  78   1.602  -2.842  -3.017
  617    HG   SER  78           HG       SER  78   0.906  -4.244  -5.040
  618    H    MET  79           H        MET  79   3.756  -5.168  -4.467
  619    HA   MET  79           HA       MET  79   2.868  -7.711  -5.219
  620   1HB   MET  79          1HB       MET  79   5.642  -6.515  -5.488
  621   2HB   MET  79          2HB       MET  79   5.100  -7.961  -6.337
  622   1HG   MET  79          1HG       MET  79   3.611  -5.338  -6.518
  623   2HG   MET  79          2HG       MET  79   4.918  -5.752  -7.625
  624   1HE   MET  79          1HE       MET  79   4.838  -7.117  -9.504
  625   2HE   MET  79          2HE       MET  79   4.807  -8.602  -8.557
  626   3HE   MET  79          3HE       MET  79   3.681  -8.383  -9.902
  627    H    VAL  80           H        VAL  80   5.337  -6.934  -2.778
  628    HA   VAL  80           HA       VAL  80   6.110  -9.708  -2.457
  629    HB   VAL  80           HB       VAL  80   6.436  -7.362  -0.561
  630   1HG1  VAL  80          1HG1      VAL  80   7.609 -10.154  -0.603
  631   2HG1  VAL  80          2HG1      VAL  80   8.314  -8.833   0.327
  632   3HG1  VAL  80          3HG1      VAL  80   6.683  -9.396   0.693
  633   1HG2  VAL  80          1HG2      VAL  80   7.528  -7.093  -2.786
  634   2HG2  VAL  80          2HG2      VAL  80   8.707  -7.250  -1.483
  635   3HG2  VAL  80          3HG2      VAL  80   8.365  -8.626  -2.532
  636    H    THR  81           H        THR  81   4.000  -7.505  -0.591
  637    HA   THR  81           HA       THR  81   3.143  -9.565   1.253
  638    HB   THR  81           HB       THR  81   1.666  -7.021   0.517
  639    HG1  THR  81           HG1      THR  81   2.961  -6.596   2.681
  640   1HG2  THR  81          1HG2      THR  81   1.683  -8.833   2.941
  641   2HG2  THR  81          2HG2      THR  81   0.936  -7.235   2.926
  642   3HG2  THR  81          3HG2      THR  81   0.327  -8.503   1.863
  643    H    THR  82           H        THR  82   1.931  -8.289  -1.811
  644    HA   THR  82           HA       THR  82  -0.558  -9.740  -1.783
  645    HB   THR  82           HB       THR  82   0.938  -8.868  -4.261
  646    HG1  THR  82           HG1      THR  82   0.078  -6.847  -3.925
  647   1HG2  THR  82          1HG2      THR  82  -1.993  -9.147  -3.539
  648   2HG2  THR  82          2HG2      THR  82  -1.400  -8.474  -5.058
  649   3HG2  THR  82          3HG2      THR  82  -1.083 -10.162  -4.658
  650    H    ALA  83           H        ALA  83   2.733 -10.602  -2.669
  651    HA   ALA  83           HA       ALA  83   2.195 -12.830  -4.347
  652   1HB   ALA  83          1HB       ALA  83   4.418 -12.206  -2.401
  653   2HB   ALA  83          2HB       ALA  83   4.372 -13.757  -3.241
  654   3HB   ALA  83          3HB       ALA  83   4.480 -12.257  -4.162
  655    H    CYS  84           H        CYS  84   2.168 -12.458  -0.840
  656    HA   CYS  84           HA       CYS  84   1.640 -15.271  -0.313
  657   1HB   CYS  84          1HB       CYS  84   0.968 -12.956   1.517
  658   2HB   CYS  84          2HB       CYS  84   1.373 -14.613   1.965
  659    HG   CYS  84           HG       CYS  84   3.767 -13.993   1.931
  660    H    HIS  85           H        HIS  85  -0.082 -14.275  -2.325
  661    HA   HIS  85           HA       HIS  85  -2.600 -13.333  -1.590
  662   1HB   HIS  85          1HB       HIS  85  -1.831 -13.886  -3.928
  663   2HB   HIS  85          2HB       HIS  85  -2.142 -15.584  -3.565
  664    HD1  HIS  85           HD1      HIS  85  -4.264 -12.588  -2.567
  665    HD2  HIS  85           HD2      HIS  85  -4.520 -16.000  -4.950
  666    HE1  HIS  85           HE1      HIS  85  -6.657 -12.712  -3.387
  667    H    GLU  86           H        GLU  86  -4.661 -14.867  -1.647
  668    HA   GLU  86           HA       GLU  86  -5.922 -16.414  -0.418
  669   1HB   GLU  86          1HB       GLU  86  -4.364 -17.913  -1.851
  670   2HB   GLU  86          2HB       GLU  86  -3.437 -18.139  -0.371
  671   1HG   GLU  86          1HG       GLU  86  -5.316 -19.126   0.755
  672   2HG   GLU  86          2HG       GLU  86  -6.416 -18.667  -0.545
  673    H    PHE  87           H        PHE  87  -3.910 -14.474   0.898
  674    HA   PHE  87           HA       PHE  87  -2.945 -15.692   3.298
  675   1HB   PHE  87          1HB       PHE  87  -2.926 -13.327   4.185
  676   2HB   PHE  87          2HB       PHE  87  -2.076 -13.538   2.655
  677    HD1  PHE  87           HD1      PHE  87  -5.143 -12.239   4.258
  678    HD2  PHE  87           HD2      PHE  87  -2.926 -12.592   0.599
  679    HE1  PHE  87           HE1      PHE  87  -6.612 -10.542   3.205
  680    HE2  PHE  87           HE2      PHE  87  -4.394 -10.894  -0.456
  681    HZ   PHE  87           HZ       PHE  87  -6.237  -9.869   0.847
  682    H    PHE  88           H        PHE  88  -6.113 -14.605   2.336
  683    HA   PHE  88           HA       PHE  88  -7.374 -14.115   4.802
  684   1HB   PHE  88          1HB       PHE  88  -8.661 -15.842   2.681
  685   2HB   PHE  88          2HB       PHE  88  -9.420 -14.651   3.736
  686    HD1  PHE  88           HD1      PHE  88  -8.880 -12.191   3.413
  687    HD2  PHE  88           HD2      PHE  88  -7.737 -15.212   0.580
  688    HE1  PHE  88           HE1      PHE  88  -8.544 -10.442   1.683
  689    HE2  PHE  88           HE2      PHE  88  -7.401 -13.466  -1.147
  690    HZ   PHE  88           HZ       PHE  88  -7.805 -11.082  -0.597
  691    H    GLU  89           H        GLU  89  -6.268 -17.148   3.440
  692    HA   GLU  89           HA       GLU  89  -7.500 -18.701   5.635
  693   1HB   GLU  89          1HB       GLU  89  -5.774 -19.527   3.280
  694   2HB   GLU  89          2HB       GLU  89  -6.470 -20.647   4.453
  695   1HG   GLU  89          1HG       GLU  89  -8.727 -19.939   3.846
  696   2HG   GLU  89          2HG       GLU  89  -8.077 -18.727   2.742
  697    H    HIS  90           H        HIS  90  -5.857 -16.969   6.819
  698    HA   HIS  90           HA       HIS  90  -3.090 -17.697   6.973
  699   1HB   HIS  90          1HB       HIS  90  -4.092 -15.533   7.790
  700   2HB   HIS  90          2HB       HIS  90  -4.772 -16.423   9.151
  701    HD1  HIS  90           HD1      HIS  90  -1.810 -14.607   8.162
  702    HD2  HIS  90           HD2      HIS  90  -2.575 -17.844  10.675
  703    HE1  HIS  90           HE1      HIS  90   0.207 -14.831   9.679
  704    H    GLU  91           H        GLU  91  -2.071 -19.271   8.174
  705    HA   GLU  91           HA       GLU  91  -3.561 -20.677  10.323
  706   1HB   GLU  91          1HB       GLU  91  -2.482 -22.007   7.822
  707   2HB   GLU  91          2HB       GLU  91  -2.867 -22.896   9.297
  708   1HG   GLU  91          1HG       GLU  91  -5.188 -21.946   9.192
  709   2HG   GLU  91          2HG       GLU  91  -4.779 -21.239   7.629
  710   1H    MET   0          1H        MET   0   9.205  -8.003  15.483
  711   2H    MET   0          2H        MET   0   8.242  -9.374  15.201
  712   3H    MET   0          3H        MET   0   8.208  -8.069  14.112
  713    HA   MET   0           HA       MET   0   6.245  -7.900  15.383
  714   1HB   MET   0          1HB       MET   0   6.455  -7.767  17.908
  715   2HB   MET   0          2HB       MET   0   6.776  -9.358  17.218
  716   1HG   MET   0          1HG       MET   0   9.130  -9.101  17.454
  717   2HG   MET   0          2HG       MET   0   8.988  -7.367  17.742
  718   1HE   MET   0          1HE       MET   0  10.721  -8.052  19.649
  719   2HE   MET   0          2HE       MET   0  10.319  -9.017  21.067
  720   3HE   MET   0          3HE       MET   0  10.486  -9.790  19.485
  721    H    SER   1           H        SER   1   7.995  -6.070  14.111
  722    HA   SER   1           HA       SER   1   8.563  -3.860  15.933
  723   1HB   SER   1          1HB       SER   1   9.193  -2.638  13.904
  724   2HB   SER   1          2HB       SER   1   9.890  -4.255  13.859
  725    HG   SER   1           HG       SER   1   8.126  -4.879  12.542
  726    H    GLU   2           H        GLU   2   7.561  -1.613  15.316
  727    HA   GLU   2           HA       GLU   2   4.756  -1.726  15.785
  728   1HB   GLU   2          1HB       GLU   2   6.225   0.575  14.467
  729   2HB   GLU   2          2HB       GLU   2   4.746   0.657  15.425
  730   1HG   GLU   2          1HG       GLU   2   7.492  -0.141  16.436
  731   2HG   GLU   2          2HG       GLU   2   6.645   1.365  16.794
  732    H    LEU   3           H        LEU   3   6.612  -1.394  12.783
  733    HA   LEU   3           HA       LEU   3   4.422  -0.878  11.041
  734   1HB   LEU   3          1HB       LEU   3   7.062  -0.946  10.653
  735   2HB   LEU   3          2HB       LEU   3   6.724  -2.589  10.117
  736    HG   LEU   3           HG       LEU   3   5.518  -0.031   9.016
  737   1HD1  LEU   3          1HD1      LEU   3   7.372  -2.139   7.874
  738   2HD1  LEU   3          2HD1      LEU   3   6.619  -0.866   6.914
  739   3HD1  LEU   3          3HD1      LEU   3   7.761  -0.449   8.193
  740   1HD2  LEU   3          1HD2      LEU   3   4.856  -2.946   8.552
  741   2HD2  LEU   3          2HD2      LEU   3   3.754  -1.616   8.914
  742   3HD2  LEU   3          3HD2      LEU   3   4.517  -1.720   7.329
  743    H    GLU   4           H        GLU   4   5.948  -3.977  11.965
  744    HA   GLU   4           HA       GLU   4   4.364  -5.715  10.461
  745   1HB   GLU   4          1HB       GLU   4   6.313  -6.300  12.001
  746   2HB   GLU   4          2HB       GLU   4   5.159  -6.253  13.334
  747   1HG   GLU   4          1HG       GLU   4   3.818  -8.001  12.295
  748   2HG   GLU   4          2HG       GLU   4   4.862  -7.997  10.872
  749    H    LYS   5           H        LYS   5   3.674  -4.385  13.692
  750    HA   LYS   5           HA       LYS   5   1.239  -5.634  14.277
  751   1HB   LYS   5          1HB       LYS   5   2.518  -3.959  15.694
  752   2HB   LYS   5          2HB       LYS   5   1.760  -2.691  14.731
  753   1HG   LYS   5          1HG       LYS   5  -0.479  -3.929  15.324
  754   2HG   LYS   5          2HG       LYS   5   0.470  -4.657  16.620
  755   1HD   LYS   5          1HD       LYS   5   0.135  -1.679  16.142
  756   2HD   LYS   5          2HD       LYS   5  -0.678  -2.614  17.397
  757   1HE   LYS   5          1HE       LYS   5   1.688  -3.305  18.161
  758   2HE   LYS   5          2HE       LYS   5   2.262  -1.980  17.148
  759   1HZ   LYS   5          1HZ       LYS   5   0.265  -1.730  19.331
  760   2HZ   LYS   5          2HZ       LYS   5   1.897  -1.282  19.441
  761   3HZ   LYS   5          3HZ       LYS   5   0.862  -0.460  18.373
  762    H    ALA   6           H        ALA   6   1.819  -2.720  12.334
  763    HA   ALA   6           HA       ALA   6  -0.982  -2.324  11.664
  764   1HB   ALA   6          1HB       ALA   6   1.644  -1.069  10.938
  765   2HB   ALA   6          2HB       ALA   6   0.248  -0.726   9.920
  766   3HB   ALA   6          3HB       ALA   6   0.211  -0.320  11.635
  767    H    MET   7           H        MET   7   1.709  -4.008  10.095
  768    HA   MET   7           HA       MET   7   0.488  -4.133   7.506
  769   1HB   MET   7          1HB       MET   7   2.884  -5.024   8.628
  770   2HB   MET   7          2HB       MET   7   2.065  -6.531   8.239
  771   1HG   MET   7          1HG       MET   7   2.753  -4.260   6.354
  772   2HG   MET   7          2HG       MET   7   3.351  -5.917   6.303
  773   1HE   MET   7          1HE       MET   7   2.449  -4.413   4.018
  774   2HE   MET   7          2HE       MET   7   0.948  -4.908   3.239
  775   3HE   MET   7          3HE       MET   7   0.927  -3.611   4.432
  776    H    VAL   8           H        VAL   8   0.360  -6.338  10.296
  777    HA   VAL   8           HA       VAL   8  -1.453  -8.243   9.083
  778    HB   VAL   8           HB       VAL   8  -1.103  -7.695  12.034
  779   1HG1  VAL   8          1HG1      VAL   8  -2.919  -9.259  11.227
  780   2HG1  VAL   8          2HG1      VAL   8  -1.654 -10.257  10.507
  781   3HG1  VAL   8          3HG1      VAL   8  -1.709 -10.027  12.255
  782   1HG2  VAL   8          1HG2      VAL   8   0.597  -9.352  10.140
  783   2HG2  VAL   8          2HG2      VAL   8   1.115  -7.917  11.018
  784   3HG2  VAL   8          3HG2      VAL   8   0.726  -9.393  11.898
  785    H    ALA   9           H        ALA   9  -1.923  -5.295  11.008
  786    HA   ALA   9           HA       ALA   9  -4.675  -5.614  11.632
  787   1HB   ALA   9          1HB       ALA   9  -3.183  -3.816  12.512
  788   2HB   ALA   9          2HB       ALA   9  -3.240  -3.040  10.930
  789   3HB   ALA   9          3HB       ALA   9  -4.712  -3.197  11.887
  790    H    LEU  10           H        LEU  10  -3.147  -3.994   8.851
  791    HA   LEU  10           HA       LEU  10  -5.406  -3.154   7.443
  792   1HB   LEU  10          1HB       LEU  10  -2.723  -4.157   6.532
  793   2HB   LEU  10          2HB       LEU  10  -3.921  -3.568   5.383
  794    HG   LEU  10           HG       LEU  10  -3.170  -1.904   7.793
  795   1HD1  LEU  10          1HD1      LEU  10  -1.670  -2.175   5.184
  796   2HD1  LEU  10          2HD1      LEU  10  -1.563  -0.726   6.183
  797   3HD1  LEU  10          3HD1      LEU  10  -1.031  -2.280   6.824
  798   1HD2  LEU  10          1HD2      LEU  10  -4.309  -1.334   5.035
  799   2HD2  LEU  10          2HD2      LEU  10  -5.076  -1.057   6.597
  800   3HD2  LEU  10          3HD2      LEU  10  -3.711  -0.065   6.098
  801    H    ILE  11           H        ILE  11  -3.622  -6.195   6.969
  802    HA   ILE  11           HA       ILE  11  -5.293  -7.384   5.057
  803    HB   ILE  11           HB       ILE  11  -3.654  -8.669   7.259
  804   1HG1  ILE  11          1HG1      ILE  11  -3.017  -8.417   4.311
  805   2HG1  ILE  11          2HG1      ILE  11  -2.555  -7.175   5.474
  806   1HG2  ILE  11          1HG2      ILE  11  -5.060  -9.840   4.852
  807   2HG2  ILE  11          2HG2      ILE  11  -3.703 -10.650   5.635
  808   3HG2  ILE  11          3HG2      ILE  11  -5.189 -10.346   6.536
  809   1HD1  ILE  11          1HD1      ILE  11  -1.817 -10.101   5.747
  810   2HD1  ILE  11          2HD1      ILE  11  -0.754  -8.877   5.053
  811   3HD1  ILE  11          3HD1      ILE  11  -1.241  -8.765   6.745
  812    H    ASP  12           H        ASP  12  -5.615  -7.462   8.614
  813    HA   ASP  12           HA       ASP  12  -7.783  -9.339   8.506
  814   1HB   ASP  12          1HB       ASP  12  -6.884  -7.437  10.688
  815   2HB   ASP  12          2HB       ASP  12  -8.195  -8.598  10.904
  816    H    VAL  13           H        VAL  13  -7.685  -5.769   8.490
  817    HA   VAL  13           HA       VAL  13 -10.557  -5.536   8.857
  818    HB   VAL  13           HB       VAL  13  -8.526  -3.599   7.687
  819   1HG1  VAL  13          1HG1      VAL  13 -11.477  -3.300   8.275
  820   2HG1  VAL  13          2HG1      VAL  13 -10.396  -1.911   8.178
  821   3HG1  VAL  13          3HG1      VAL  13 -10.629  -2.947   6.770
  822   1HG2  VAL  13          1HG2      VAL  13  -8.333  -4.212  10.125
  823   2HG2  VAL  13          2HG2      VAL  13  -8.661  -2.502   9.843
  824   3HG2  VAL  13          3HG2      VAL  13  -9.961  -3.576  10.359
  825    H    PHE  14           H        PHE  14  -8.510  -5.654   5.935
  826    HA   PHE  14           HA       PHE  14 -10.595  -5.196   4.058
  827   1HB   PHE  14          1HB       PHE  14  -8.177  -5.438   3.451
  828   2HB   PHE  14          2HB       PHE  14  -8.309  -7.170   3.758
  829    HD1  PHE  14           HD1      PHE  14  -9.898  -8.559   2.390
  830    HD2  PHE  14           HD2      PHE  14  -9.011  -4.467   1.430
  831    HE1  PHE  14           HE1      PHE  14 -10.806  -8.899   0.106
  832    HE2  PHE  14           HE2      PHE  14  -9.918  -4.807  -0.854
  833    HZ   PHE  14           HZ       PHE  14 -10.814  -7.025  -1.517
  834    H    HIS  15           H        HIS  15  -9.748  -8.060   5.929
  835    HA   HIS  15           HA       HIS  15 -11.606  -9.812   4.536
  836   1HB   HIS  15          1HB       HIS  15  -9.566 -10.560   5.853
  837   2HB   HIS  15          2HB       HIS  15 -10.471 -10.182   7.318
  838    HD1  HIS  15           HD1      HIS  15  -9.984 -12.814   4.825
  839    HD2  HIS  15           HD2      HIS  15 -12.993 -11.745   7.507
  840    HE1  HIS  15           HE1      HIS  15 -11.497 -14.834   5.045
  841    H    GLN  16           H        GLN  16 -11.756  -7.652   7.288
  842    HA   GLN  16           HA       GLN  16 -14.053  -8.618   8.597
  843   1HB   GLN  16          1HB       GLN  16 -12.568  -6.712   9.352
  844   2HB   GLN  16          2HB       GLN  16 -13.389  -5.690   8.173
  845   1HG   GLN  16          1HG       GLN  16 -15.576  -6.363   9.298
  846   2HG   GLN  16          2HG       GLN  16 -14.594  -7.065  10.584
  847   1HE2  GLN  16          1HE2      GLN  16 -16.108  -4.195   9.611
  848   2HE2  GLN  16          2HE2      GLN  16 -15.248  -3.113  10.597
  849    H    TYR  17           H        TYR  17 -13.880  -6.366   5.823
  850    HA   TYR  17           HA       TYR  17 -16.750  -6.090   5.639
  851   1HB   TYR  17          1HB       TYR  17 -14.476  -5.514   3.728
  852   2HB   TYR  17          2HB       TYR  17 -16.162  -5.242   3.288
  853    HD1  TYR  17           HD1      TYR  17 -13.798  -4.540   6.123
  854    HD2  TYR  17           HD2      TYR  17 -17.078  -3.132   3.731
  855    HE1  TYR  17           HE1      TYR  17 -13.757  -2.379   7.336
  856    HE2  TYR  17           HE2      TYR  17 -17.034  -0.971   4.944
  857    HH   TYR  17           HH       TYR  17 -15.656  -0.497   7.797
  858    H    SER  18           H        SER  18 -14.356  -8.021   3.825
  859    HA   SER  18           HA       SER  18 -16.584  -9.535   2.550
  860   1HB   SER  18          1HB       SER  18 -13.599  -9.677   2.044
  861   2HB   SER  18          2HB       SER  18 -14.861 -10.431   1.074
  862    HG   SER  18           HG       SER  18 -15.690  -8.193   0.868
  863    H    GLY  19           H        GLY  19 -16.754 -10.294   5.070
  864   1HA   GLY  19          1HA       GLY  19 -15.182 -12.844   5.291
  865   2HA   GLY  19          2HA       GLY  19 -15.664 -11.891   6.698
  866    H    ARG  20           H        ARG  20 -18.227 -11.350   4.932
  867    HA   ARG  20           HA       ARG  20 -19.911 -13.365   6.215
  868   1HB   ARG  20          1HB       ARG  20 -20.740 -11.078   5.561
  869   2HB   ARG  20          2HB       ARG  20 -20.563 -11.548   3.869
  870   1HG   ARG  20          1HG       ARG  20 -22.165 -13.358   4.151
  871   2HG   ARG  20          2HG       ARG  20 -22.266 -13.045   5.884
  872   1HD   ARG  20          1HD       ARG  20 -23.333 -10.935   5.539
  873   2HD   ARG  20          2HD       ARG  20 -22.956 -10.948   3.816
  874    HE   ARG  20           HE       ARG  20 -24.889 -12.248   3.486
  875   1HH1  ARG  20          1HH2      ARG  20 -25.871 -11.229   6.175
  876   2HH1  ARG  20          2HH2      ARG  20 -26.292 -12.711   6.967
  877   1HH2  ARG  20          1HH1      ARG  20 -24.535 -14.709   4.745
  878   2HH2  ARG  20          2HH1      ARG  20 -25.536 -14.680   6.158
  879    H    GLU  21           H        GLU  21 -18.297 -13.193   3.084
  880    HA   GLU  21           HA       GLU  21 -19.002 -16.048   2.797
  881   1HB   GLU  21          1HB       GLU  21 -20.769 -14.601   1.595
  882   2HB   GLU  21          2HB       GLU  21 -19.485 -14.189   0.458
  883   1HG   GLU  21          1HG       GLU  21 -19.108 -16.703   0.192
  884   2HG   GLU  21          2HG       GLU  21 -20.633 -16.923   1.048
  885    H    GLY  22           H        GLY  22 -17.315 -13.259   1.318
  886   1HA   GLY  22          1HA       GLY  22 -15.293 -13.207   0.118
  887   2HA   GLY  22          2HA       GLY  22 -14.736 -14.226   1.434
  888    H    ASP  23           H        ASP  23 -17.271 -15.444  -0.641
  889    HA   ASP  23           HA       ASP  23 -16.007 -17.864  -1.262
  890   1HB   ASP  23          1HB       ASP  23 -18.342 -17.540  -1.842
  891   2HB   ASP  23          2HB       ASP  23 -17.929 -16.249  -2.970
  892    H    LYS  24           H        LYS  24 -16.144 -15.041  -3.474
  893    HA   LYS  24           HA       LYS  24 -13.752 -16.070  -4.896
  894   1HB   LYS  24          1HB       LYS  24 -15.431 -13.587  -5.395
  895   2HB   LYS  24          2HB       LYS  24 -14.164 -14.207  -6.452
  896   1HG   LYS  24          1HG       LYS  24 -15.521 -16.407  -6.492
  897   2HG   LYS  24          2HG       LYS  24 -16.837 -15.458  -5.807
  898   1HD   LYS  24          1HD       LYS  24 -17.292 -15.248  -8.084
  899   2HD   LYS  24          2HD       LYS  24 -16.311 -13.810  -7.812
  900   1HE   LYS  24          1HE       LYS  24 -14.319 -14.976  -8.635
  901   2HE   LYS  24          2HE       LYS  24 -15.240 -16.469  -8.814
  902   1HZ   LYS  24          1HZ       LYS  24 -16.140 -14.013 -10.162
  903   2HZ   LYS  24          2HZ       LYS  24 -14.894 -14.943 -10.846
  904   3HZ   LYS  24          3HZ       LYS  24 -16.425 -15.631 -10.582
  905    H    HIS  25           H        HIS  25 -12.105 -14.202  -5.410
  906    HA   HIS  25           HA       HIS  25 -11.557 -12.634  -2.905
  907   1HB   HIS  25          1HB       HIS  25  -9.171 -12.961  -3.353
  908   2HB   HIS  25          2HB       HIS  25  -9.968 -14.531  -3.252
  909    HD1  HIS  25           HD1      HIS  25 -10.644 -15.619  -5.647
  910    HD2  HIS  25           HD2      HIS  25  -7.855 -12.523  -5.762
  911    HE1  HIS  25           HE1      HIS  25  -9.519 -15.752  -7.913
  912    H    LYS  26           H        LYS  26 -13.131 -11.509  -4.797
  913    HA   LYS  26           HA       LYS  26 -11.322  -9.529  -6.105
  914   1HB   LYS  26          1HB       LYS  26 -12.612  -9.537  -8.101
  915   2HB   LYS  26          2HB       LYS  26 -12.359 -11.237  -7.712
  916   1HG   LYS  26          1HG       LYS  26 -14.616 -11.107  -6.468
  917   2HG   LYS  26          2HG       LYS  26 -14.858  -9.585  -7.325
  918   1HD   LYS  26          1HD       LYS  26 -14.341 -10.884  -9.473
  919   2HD   LYS  26          2HD       LYS  26 -14.518 -12.347  -8.504
  920   1HE   LYS  26          1HE       LYS  26 -16.670 -11.948  -9.455
  921   2HE   LYS  26          2HE       LYS  26 -16.789 -11.423  -7.776
  922   1HZ   LYS  26          1HZ       LYS  26 -15.964  -9.473  -9.804
  923   2HZ   LYS  26          2HZ       LYS  26 -17.606  -9.901  -9.713
  924   3HZ   LYS  26          3HZ       LYS  26 -16.823  -9.233  -8.362
  925    H    LEU  27           H        LEU  27 -12.071  -7.394  -6.043
  926    HA   LEU  27           HA       LEU  27 -14.585  -6.903  -4.466
  927   1HB   LEU  27          1HB       LEU  27 -12.281  -6.318  -3.404
  928   2HB   LEU  27          2HB       LEU  27 -12.238  -5.003  -4.574
  929    HG   LEU  27           HG       LEU  27 -14.487  -4.254  -3.719
  930   1HD1  LEU  27          1HD1      LEU  27 -14.061  -6.636  -1.948
  931   2HD1  LEU  27          2HD1      LEU  27 -14.783  -5.208  -1.210
  932   3HD1  LEU  27          3HD1      LEU  27 -15.557  -5.967  -2.597
  933   1HD2  LEU  27          1HD2      LEU  27 -12.271  -3.310  -2.958
  934   2HD2  LEU  27          2HD2      LEU  27 -13.569  -3.141  -1.777
  935   3HD2  LEU  27          3HD2      LEU  27 -12.349  -4.397  -1.571
  936    H    LYS  28           H        LYS  28 -16.001  -5.349  -5.347
  937    HA   LYS  28           HA       LYS  28 -15.370  -4.551  -8.134
  938   1HB   LYS  28          1HB       LYS  28 -17.591  -5.659  -7.394
  939   2HB   LYS  28          2HB       LYS  28 -18.000  -4.086  -6.714
  940   1HG   LYS  28          1HG       LYS  28 -17.962  -3.026  -8.839
  941   2HG   LYS  28          2HG       LYS  28 -17.100  -4.366  -9.592
  942   1HD   LYS  28          1HD       LYS  28 -19.415  -4.491 -10.276
  943   2HD   LYS  28          2HD       LYS  28 -19.106  -5.818  -9.159
  944   1HE   LYS  28          1HE       LYS  28 -20.186  -4.676  -7.358
  945   2HE   LYS  28          2HE       LYS  28 -20.229  -3.159  -8.256
  946   1HZ   LYS  28          1HZ       LYS  28 -21.589  -4.509  -9.944
  947   2HZ   LYS  28          2HZ       LYS  28 -21.836  -5.595  -8.661
  948   3HZ   LYS  28          3HZ       LYS  28 -22.353  -3.986  -8.519
  949    H    LYS  29           H        LYS  29 -15.705  -2.337  -8.831
  950    HA   LYS  29           HA       LYS  29 -14.504  -0.366  -7.161
  951   1HB   LYS  29          1HB       LYS  29 -15.613   1.228  -8.912
  952   2HB   LYS  29          2HB       LYS  29 -14.389   0.082  -9.457
  953   1HG   LYS  29          1HG       LYS  29 -15.967  -1.357 -10.431
  954   2HG   LYS  29          2HG       LYS  29 -17.296  -0.715  -9.469
  955   1HD   LYS  29          1HD       LYS  29 -17.190   1.408 -10.703
  956   2HD   LYS  29          2HD       LYS  29 -15.839   0.796 -11.657
  957   1HE   LYS  29          1HE       LYS  29 -17.849   0.499 -12.965
  958   2HE   LYS  29          2HE       LYS  29 -17.333  -1.094 -12.409
  959   1HZ   LYS  29          1HZ       LYS  29 -19.219   0.477 -10.788
  960   2HZ   LYS  29          2HZ       LYS  29 -19.789  -0.374 -12.140
  961   3HZ   LYS  29          3HZ       LYS  29 -19.019  -1.209 -10.875
  962    H    SER  30           H        SER  30 -17.919  -1.073  -7.839
  963    HA   SER  30           HA       SER  30 -19.068   1.180  -6.567
  964   1HB   SER  30          1HB       SER  30 -20.285  -1.580  -6.510
  965   2HB   SER  30          2HB       SER  30 -21.108  -0.025  -6.587
  966    HG   SER  30           HG       SER  30 -20.712  -1.393  -8.608
  967    H    GLU  31           H        GLU  31 -18.121  -1.973  -5.194
  968    HA   GLU  31           HA       GLU  31 -19.118  -1.220  -2.574
  969   1HB   GLU  31          1HB       GLU  31 -17.549  -3.564  -3.644
  970   2HB   GLU  31          2HB       GLU  31 -17.669  -3.335  -1.900
  971   1HG   GLU  31          1HG       GLU  31 -19.453  -4.831  -2.882
  972   2HG   GLU  31          2HG       GLU  31 -20.077  -3.454  -1.975
  973    H    LEU  32           H        LEU  32 -15.931  -1.434  -4.135
  974    HA   LEU  32           HA       LEU  32 -14.319  -0.777  -1.899
  975   1HB   LEU  32          1HB       LEU  32 -13.287  -1.458  -4.000
  976   2HB   LEU  32          2HB       LEU  32 -13.984  -0.074  -4.837
  977    HG   LEU  32           HG       LEU  32 -12.618   1.469  -3.542
  978   1HD1  LEU  32          1HD1      LEU  32 -11.933  -1.028  -1.989
  979   2HD1  LEU  32          2HD1      LEU  32 -10.829   0.349  -2.006
  980   3HD1  LEU  32          3HD1      LEU  32 -12.465   0.540  -1.381
  981   1HD2  LEU  32          1HD2      LEU  32 -11.014  -0.892  -4.573
  982   2HD2  LEU  32          2HD2      LEU  32 -11.573   0.483  -5.527
  983   3HD2  LEU  32          3HD2      LEU  32 -10.360   0.717  -4.268
  984    H    LYS  33           H        LYS  33 -16.084   1.365  -4.165
  985    HA   LYS  33           HA       LYS  33 -15.101   3.797  -3.234
  986   1HB   LYS  33          1HB       LYS  33 -16.794   3.378  -5.120
  987   2HB   LYS  33          2HB       LYS  33 -18.031   3.370  -3.863
  988   1HG   LYS  33          1HG       LYS  33 -17.393   5.628  -3.172
  989   2HG   LYS  33          2HG       LYS  33 -16.081   5.640  -4.353
  990   1HD   LYS  33          1HD       LYS  33 -17.825   5.265  -6.150
  991   2HD   LYS  33          2HD       LYS  33 -19.055   5.543  -4.916
  992   1HE   LYS  33          1HE       LYS  33 -16.848   7.504  -5.606
  993   2HE   LYS  33          2HE       LYS  33 -18.501   7.607  -6.214
  994   1HZ   LYS  33          1HZ       LYS  33 -18.526   7.262  -3.414
  995   2HZ   LYS  33          2HZ       LYS  33 -17.523   8.575  -3.809
  996   3HZ   LYS  33          3HZ       LYS  33 -19.139   8.550  -4.332
  997    H    GLU  34           H        GLU  34 -18.047   2.130  -2.072
  998    HA   GLU  34           HA       GLU  34 -18.657   3.798   0.087
  999   1HB   GLU  34          1HB       GLU  34 -18.821   0.768  -0.027
 1000   2HB   GLU  34          2HB       GLU  34 -19.581   1.750   1.227
 1001   1HG   GLU  34          1HG       GLU  34 -20.963   2.880  -0.406
 1002   2HG   GLU  34          2HG       GLU  34 -20.109   2.099  -1.737
 1003    H    LEU  35           H        LEU  35 -16.113   1.337  -0.104
 1004    HA   LEU  35           HA       LEU  35 -15.362   1.486   2.687
 1005   1HB   LEU  35          1HB       LEU  35 -14.444   0.122   0.296
 1006   2HB   LEU  35          2HB       LEU  35 -13.053   0.853   1.087
 1007    HG   LEU  35           HG       LEU  35 -15.071  -0.817   2.611
 1008   1HD1  LEU  35          1HD1      LEU  35 -12.545  -1.690   1.182
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.381  -2.663   2.392
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.186  -2.259   0.876
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.196   0.028   3.109
 1012   2HD2  LEU  35          2HD2      LEU  35 -13.620   0.610   3.970
 1013   3HD2  LEU  35          3HD2      LEU  35 -13.107  -1.068   4.147
 1014    H    ILE  36           H        ILE  36 -14.083   3.178  -0.222
 1015    HA   ILE  36           HA       ILE  36 -12.089   4.716   1.047
 1016    HB   ILE  36           HB       ILE  36 -13.993   5.533  -1.163
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.180   4.392  -1.273
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.642   3.445  -1.545
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.360   6.678  -0.182
 1020   2HG2  ILE  36          2HG2      ILE  36 -12.074   7.087  -1.741
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.918   7.500  -0.251
 1022   1HD1  ILE  36          1HD1      ILE  36 -13.223   5.188  -3.353
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.544   5.708  -3.216
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.918   4.060  -3.718
 1025    H    ASN  37           H        ASN  37 -15.599   5.245   0.881
 1026    HA   ASN  37           HA       ASN  37 -15.639   7.844   2.021
 1027   1HB   ASN  37          1HB       ASN  37 -17.563   6.651   0.907
 1028   2HB   ASN  37          2HB       ASN  37 -17.758   5.716   2.390
 1029   1HD2  ASN  37          2HD2      ASN  37 -19.465   6.599   3.568
 1030   2HD2  ASN  37          1HD2      ASN  37 -19.743   8.260   3.784
 1031    H    ASN  38           H        ASN  38 -15.243   4.701   3.506
 1032    HA   ASN  38           HA       ASN  38 -15.309   5.978   6.235
 1033   1HB   ASN  38          1HB       ASN  38 -15.918   3.111   5.467
 1034   2HB   ASN  38          2HB       ASN  38 -15.970   3.783   7.097
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.582   3.855   3.925
 1036   2HD2  ASN  38          1HD2      ASN  38 -19.011   4.584   4.479
 1037    H    GLU  39           H        GLU  39 -13.249   4.672   3.920
 1038    HA   GLU  39           HA       GLU  39 -11.443   3.409   5.931
 1039   1HB   GLU  39          1HB       GLU  39 -12.015   2.358   3.656
 1040   2HB   GLU  39          2HB       GLU  39 -10.974   3.595   2.953
 1041   1HG   GLU  39          1HG       GLU  39  -9.169   2.828   4.575
 1042   2HG   GLU  39          2HG       GLU  39 -10.211   1.453   4.948
 1043    H    LEU  40           H        LEU  40 -11.608   6.197   3.753
 1044    HA   LEU  40           HA       LEU  40  -9.051   7.209   4.971
 1045   1HB   LEU  40          1HB       LEU  40 -10.023   7.725   2.147
 1046   2HB   LEU  40          2HB       LEU  40  -8.498   8.257   2.851
 1047    HG   LEU  40           HG       LEU  40  -9.306   5.349   2.554
 1048   1HD1  LEU  40          1HD1      LEU  40  -7.538   7.105   0.829
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.608   5.348   0.705
 1050   3HD1  LEU  40          3HD1      LEU  40  -9.038   6.315   0.343
 1051   1HD2  LEU  40          1HD2      LEU  40  -6.807   6.787   3.471
 1052   2HD2  LEU  40          2HD2      LEU  40  -7.676   5.477   4.268
 1053   3HD2  LEU  40          3HD2      LEU  40  -6.722   5.149   2.826
 1054    H    SER  41           H        SER  41 -11.788   7.685   5.873
 1055    HA   SER  41           HA       SER  41 -12.671  10.271   4.939
 1056   1HB   SER  41          1HB       SER  41 -14.223  10.205   6.783
 1057   2HB   SER  41          2HB       SER  41 -14.107   8.571   6.135
 1058    HG   SER  41           HG       SER  41 -12.191   8.910   7.951
 1059    H    HIS  42           H        HIS  42 -10.309   9.220   7.284
 1060    HA   HIS  42           HA       HIS  42 -10.209  11.717   8.757
 1061   1HB   HIS  42          1HB       HIS  42  -7.988   9.679   8.527
 1062   2HB   HIS  42          2HB       HIS  42  -8.312  10.783   9.864
 1063    HD1  HIS  42           HD1      HIS  42 -10.806  10.370  11.013
 1064    HD2  HIS  42           HD2      HIS  42  -9.120   7.188   8.912
 1065    HE1  HIS  42           HE1      HIS  42 -12.024   8.285  11.775
 1066    H    PHE  43           H        PHE  43  -8.284  10.325   6.092
 1067    HA   PHE  43           HA       PHE  43  -6.537  12.654   5.966
 1068   1HB   PHE  43          1HB       PHE  43  -6.965  10.345   4.051
 1069   2HB   PHE  43          2HB       PHE  43  -5.724  11.583   3.852
 1070    HD1  PHE  43           HD1      PHE  43  -3.936  11.853   5.605
 1071    HD2  PHE  43           HD2      PHE  43  -6.705   8.569   5.632
 1072    HE1  PHE  43           HE1      PHE  43  -2.454  10.616   7.158
 1073    HE2  PHE  43           HE2      PHE  43  -5.222   7.333   7.188
 1074    HZ   PHE  43           HZ       PHE  43  -3.097   8.358   7.951
 1075    H    LEU  44           H        LEU  44  -9.605  11.782   4.604
 1076    HA   LEU  44           HA       LEU  44  -9.700  13.219   2.224
 1077   1HB   LEU  44          1HB       LEU  44 -11.550  11.907   3.690
 1078   2HB   LEU  44          2HB       LEU  44 -12.033  13.550   4.081
 1079    HG   LEU  44           HG       LEU  44 -13.307  12.824   2.159
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.270  15.174   2.243
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.149  14.592   1.010
 1082   3HD1  LEU  44          3HD1      LEU  44 -12.882  14.619   0.687
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.301  11.157   1.507
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.471  11.710   0.316
 1085   3HD2  LEU  44          3HD2      LEU  44 -10.890  12.477   0.411
 1086    H    GLU  45           H        GLU  45  -9.516  14.458   5.482
 1087    HA   GLU  45           HA       GLU  45 -10.255  17.181   4.758
 1088   1HB   GLU  45          1HB       GLU  45  -8.914  16.032   7.219
 1089   2HB   GLU  45          2HB       GLU  45  -9.404  17.718   7.055
 1090   1HG   GLU  45          1HG       GLU  45 -11.734  17.050   6.750
 1091   2HG   GLU  45          2HG       GLU  45 -11.276  15.347   6.800
 1092    H    GLU  46           H        GLU  46  -7.213  15.427   5.267
 1093    HA   GLU  46           HA       GLU  46  -5.628  17.857   4.747
 1094   1HB   GLU  46          1HB       GLU  46  -4.818  14.971   5.191
 1095   2HB   GLU  46          2HB       GLU  46  -3.688  16.314   5.014
 1096   1HG   GLU  46          1HG       GLU  46  -4.733  17.431   6.968
 1097   2HG   GLU  46          2HG       GLU  46  -5.813  16.050   7.163
 1098    H    ILE  47           H        ILE  47  -7.011  17.717   2.525
 1099    HA   ILE  47           HA       ILE  47  -5.254  16.352   0.496
 1100    HB   ILE  47           HB       ILE  47  -8.183  17.087   0.222
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.933  15.263   1.836
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.589  14.635   0.327
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.297  15.498  -1.544
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.030  15.678  -1.822
 1105   3HG2  ILE  47          3HG2      ILE  47  -6.974  17.088  -1.900
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.098  14.123  -0.274
 1107   2HD1  ILE  47          2HD1      ILE  47  -5.814  14.310   1.455
 1108   3HD1  ILE  47          3HD1      ILE  47  -6.922  13.073   0.873
 1109    H    LYS  48           H        LYS  48  -3.934  17.990  -0.239
 1110    HA   LYS  48           HA       LYS  48  -4.950  20.743  -0.458
 1111   1HB   LYS  48          1HB       LYS  48  -2.315  19.657  -1.491
 1112   2HB   LYS  48          2HB       LYS  48  -2.709  21.333  -1.116
 1113   1HG   LYS  48          1HG       LYS  48  -2.650  19.087   0.923
 1114   2HG   LYS  48          2HG       LYS  48  -1.339  20.236   0.663
 1115   1HD   LYS  48          1HD       LYS  48  -3.118  22.070   1.069
 1116   2HD   LYS  48          2HD       LYS  48  -4.114  20.772   1.727
 1117   1HE   LYS  48          1HE       LYS  48  -2.286  20.198   3.309
 1118   2HE   LYS  48          2HE       LYS  48  -1.343  21.550   2.683
 1119   1HZ   LYS  48          1HZ       LYS  48  -4.081  22.013   3.650
 1120   2HZ   LYS  48          2HZ       LYS  48  -2.817  21.866   4.771
 1121   3HZ   LYS  48          3HZ       LYS  48  -2.764  23.085   3.589
 1122    H    GLU  49           H        GLU  49  -3.539  18.388  -2.757
 1123    HA   GLU  49           HA       GLU  49  -4.551  19.853  -5.070
 1124   1HB   GLU  49          1HB       GLU  49  -3.220  17.169  -4.675
 1125   2HB   GLU  49          2HB       GLU  49  -3.843  17.663  -6.249
 1126   1HG   GLU  49          1HG       GLU  49  -1.414  18.210  -5.924
 1127   2HG   GLU  49          2HG       GLU  49  -2.412  19.624  -6.263
 1128    H    GLN  50           H        GLN  50  -6.707  19.857  -5.520
 1129    HA   GLN  50           HA       GLN  50  -8.401  17.608  -4.624
 1130   1HB   GLN  50          1HB       GLN  50  -9.111  20.019  -4.404
 1131   2HB   GLN  50          2HB       GLN  50  -9.215  20.087  -6.164
 1132   1HG   GLN  50          1HG       GLN  50 -10.865  18.274  -6.165
 1133   2HG   GLN  50          2HG       GLN  50 -10.730  18.127  -4.412
 1134   1HE2  GLN  50          2HE2      GLN  50 -10.444  21.234  -4.352
 1135   2HE2  GLN  50          1HE2      GLN  50 -12.048  21.775  -4.481
 1136    H    GLU  51           H        GLU  51  -6.892  18.793  -7.534
 1137    HA   GLU  51           HA       GLU  51  -8.652  17.383  -9.364
 1138   1HB   GLU  51          1HB       GLU  51  -7.165  19.431  -9.890
 1139   2HB   GLU  51          2HB       GLU  51  -5.837  18.276 -10.008
 1140   1HG   GLU  51          1HG       GLU  51  -7.118  17.003 -11.711
 1141   2HG   GLU  51          2HG       GLU  51  -8.404  18.208 -11.623
 1142    H    VAL  52           H        VAL  52  -5.829  16.388  -7.545
 1143    HA   VAL  52           HA       VAL  52  -5.299  14.071  -9.262
 1144    HB   VAL  52           HB       VAL  52  -3.921  13.313  -7.350
 1145   1HG1  VAL  52          1HG1      VAL  52  -3.543  16.225  -8.079
 1146   2HG1  VAL  52          2HG1      VAL  52  -2.306  15.182  -7.377
 1147   3HG1  VAL  52          3HG1      VAL  52  -2.935  14.842  -8.990
 1148   1HG2  VAL  52          1HG2      VAL  52  -5.154  15.728  -6.035
 1149   2HG2  VAL  52          2HG2      VAL  52  -5.158  14.065  -5.456
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.663  14.999  -5.448
 1151    H    VAL  53           H        VAL  53  -7.073  14.654  -6.184
 1152    HA   VAL  53           HA       VAL  53  -7.846  11.895  -5.929
 1153    HB   VAL  53           HB       VAL  53  -9.117  14.429  -4.843
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.669  11.499  -4.340
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.103  12.747  -3.173
 1156   3HG1  VAL  53          3HG1      VAL  53 -10.817  12.762  -4.785
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.110  12.436  -3.771
 1158   2HG2  VAL  53          2HG2      VAL  53  -6.936  14.185  -3.917
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.026  13.505  -2.709
 1160    H    ASP  54           H        ASP  54  -9.191  14.693  -7.592
 1161    HA   ASP  54           HA       ASP  54 -11.769  13.691  -8.191
 1162   1HB   ASP  54          1HB       ASP  54  -9.938  15.485  -9.805
 1163   2HB   ASP  54          2HB       ASP  54 -11.626  15.188 -10.216
 1164    H    LYS  55           H        LYS  55  -8.676  13.237  -9.924
 1165    HA   LYS  55           HA       LYS  55  -9.892  11.680 -12.030
 1166   1HB   LYS  55          1HB       LYS  55  -7.003  11.837 -11.098
 1167   2HB   LYS  55          2HB       LYS  55  -7.524  11.032 -12.577
 1168   1HG   LYS  55          1HG       LYS  55  -8.312  13.905 -12.111
 1169   2HG   LYS  55          2HG       LYS  55  -6.682  13.538 -12.667
 1170   1HD   LYS  55          1HD       LYS  55  -7.594  12.314 -14.596
 1171   2HD   LYS  55          2HD       LYS  55  -9.235  12.640 -14.040
 1172   1HE   LYS  55          1HE       LYS  55  -8.536  14.240 -15.797
 1173   2HE   LYS  55          2HE       LYS  55  -8.854  15.055 -14.265
 1174   1HZ   LYS  55          1HZ       LYS  55  -6.482  15.017 -13.798
 1175   2HZ   LYS  55          2HZ       LYS  55  -6.182  14.248 -15.280
 1176   3HZ   LYS  55          3HZ       LYS  55  -6.799  15.831 -15.255
 1177    H    VAL  56           H        VAL  56  -8.729  10.852  -8.821
 1178    HA   VAL  56           HA       VAL  56  -8.486   8.005  -9.259
 1179    HB   VAL  56           HB       VAL  56  -9.190   9.643  -6.806
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.833   6.665  -7.191
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.570   7.435  -5.629
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.157   7.510  -6.391
 1183   1HG2  VAL  56          1HG2      VAL  56  -6.684   8.207  -7.737
 1184   2HG2  VAL  56          2HG2      VAL  56  -6.903   9.952  -7.598
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.873   8.948  -6.148
 1186    H    MET  57           H        MET  57 -11.167   9.969  -7.926
 1187    HA   MET  57           HA       MET  57 -13.093   7.942  -7.812
 1188   1HB   MET  57          1HB       MET  57 -13.463  10.872  -8.504
 1189   2HB   MET  57          2HB       MET  57 -14.771   9.777  -8.057
 1190   1HG   MET  57          1HG       MET  57 -12.355  10.212  -6.291
 1191   2HG   MET  57          2HG       MET  57 -13.810  11.200  -6.162
 1192   1HE   MET  57          1HE       MET  57 -12.723   9.914  -3.848
 1193   2HE   MET  57          2HE       MET  57 -14.394  10.432  -3.588
 1194   3HE   MET  57          3HE       MET  57 -13.879   8.824  -3.086
 1195    H    GLU  58           H        GLU  58 -11.854   9.652 -10.616
 1196    HA   GLU  58           HA       GLU  58 -13.945   8.498 -12.367
 1197   1HB   GLU  58          1HB       GLU  58 -12.876  10.879 -12.623
 1198   2HB   GLU  58          2HB       GLU  58 -11.509  10.015 -13.326
 1199   1HG   GLU  58          1HG       GLU  58 -12.907  10.600 -15.169
 1200   2HG   GLU  58          2HG       GLU  58 -13.207   8.887 -14.876
 1201    H    THR  59           H        THR  59 -10.484   8.120 -11.684
 1202    HA   THR  59           HA       THR  59 -10.108   6.131 -13.765
 1203    HB   THR  59           HB       THR  59  -8.500   6.549 -11.218
 1204    HG1  THR  59           HG1      THR  59  -8.763   8.014 -13.486
 1205   1HG2  THR  59          1HG2      THR  59  -8.125   4.394 -12.450
 1206   2HG2  THR  59          2HG2      THR  59  -7.695   5.336 -13.876
 1207   3HG2  THR  59          3HG2      THR  59  -6.705   5.437 -12.420
 1208    H    LEU  60           H        LEU  60 -10.977   5.974 -10.298
 1209    HA   LEU  60           HA       LEU  60 -11.060   3.060 -10.226
 1210   1HB   LEU  60          1HB       LEU  60 -10.891   4.288  -8.141
 1211   2HB   LEU  60          2HB       LEU  60 -12.312   5.250  -8.538
 1212    HG   LEU  60           HG       LEU  60 -13.763   3.332  -8.335
 1213   1HD1  LEU  60          1HD1      LEU  60 -11.161   1.801  -8.233
 1214   2HD1  LEU  60          2HD1      LEU  60 -12.646   1.111  -7.574
 1215   3HD1  LEU  60          3HD1      LEU  60 -12.554   1.536  -9.282
 1216   1HD2  LEU  60          1HD2      LEU  60 -11.723   3.381  -6.089
 1217   2HD2  LEU  60          2HD2      LEU  60 -13.143   4.418  -6.225
 1218   3HD2  LEU  60          3HD2      LEU  60 -13.339   2.684  -5.974
 1219    H    ASP  61           H        ASP  61 -13.655   5.544 -10.380
 1220    HA   ASP  61           HA       ASP  61 -15.782   3.779 -10.851
 1221   1HB   ASP  61          1HB       ASP  61 -15.279   6.575 -11.902
 1222   2HB   ASP  61          2HB       ASP  61 -16.796   5.716 -12.175
 1223    H    GLU  62           H        GLU  62 -13.099   4.500 -12.880
 1224    HA   GLU  62           HA       GLU  62 -14.461   3.382 -15.291
 1225   1HB   GLU  62          1HB       GLU  62 -11.871   4.808 -14.830
 1226   2HB   GLU  62          2HB       GLU  62 -12.237   4.019 -16.357
 1227   1HG   GLU  62          1HG       GLU  62 -14.108   5.449 -16.767
 1228   2HG   GLU  62          2HG       GLU  62 -14.089   6.061 -15.113
 1229    H    ASP  63           H        ASP  63 -13.971   1.721 -13.196
 1230    HA   ASP  63           HA       ASP  63 -11.697   0.136 -13.000
 1231   1HB   ASP  63          1HB       ASP  63 -13.202  -1.766 -12.564
 1232   2HB   ASP  63          2HB       ASP  63 -13.770  -0.307 -11.750
 1233    H    GLY  64           H        GLY  64 -14.063   0.257 -15.597
 1234   1HA   GLY  64          1HA       GLY  64 -14.146  -0.741 -17.702
 1235   2HA   GLY  64          2HA       GLY  64 -12.406  -0.456 -17.678
 1236    H    ASP  65           H        ASP  65 -12.774  -2.543 -15.173
 1237    HA   ASP  65           HA       ASP  65 -12.301  -4.917 -16.927
 1238   1HB   ASP  65          1HB       ASP  65 -10.561  -4.196 -15.244
 1239   2HB   ASP  65          2HB       ASP  65 -11.702  -4.642 -13.976
 1240    H    GLY  66           H        GLY  66 -14.477  -3.865 -14.205
 1241   1HA   GLY  66          1HA       GLY  66 -16.689  -4.827 -14.046
 1242   2HA   GLY  66          2HA       GLY  66 -16.055  -6.330 -14.715
 1243    H    GLU  67           H        GLU  67 -13.607  -6.123 -12.989
 1244    HA   GLU  67           HA       GLU  67 -14.707  -6.358 -10.256
 1245   1HB   GLU  67          1HB       GLU  67 -13.936  -8.620  -9.923
 1246   2HB   GLU  67          2HB       GLU  67 -14.911  -8.608 -11.393
 1247   1HG   GLU  67          1HG       GLU  67 -12.682  -8.236 -12.647
 1248   2HG   GLU  67          2HG       GLU  67 -11.905  -8.737 -11.145
 1249    H    CYS  68           H        CYS  68 -13.226  -5.553  -8.793
 1250    HA   CYS  68           HA       CYS  68 -10.437  -5.065  -9.775
 1251   1HB   CYS  68          1HB       CYS  68 -11.720  -3.851  -7.320
 1252   2HB   CYS  68          2HB       CYS  68 -10.312  -3.276  -8.211
 1253    HG   CYS  68           HG       CYS  68 -12.378  -3.136 -10.220
 1254    H    ASP  69           H        ASP  69  -8.823  -6.276  -8.910
 1255    HA   ASP  69           HA       ASP  69  -9.424  -8.194  -6.781
 1256   1HB   ASP  69          1HB       ASP  69  -7.908  -8.612  -8.803
 1257   2HB   ASP  69          2HB       ASP  69  -6.707  -7.621  -7.974
 1258    H    PHE  70           H        PHE  70  -7.218  -8.347  -5.225
 1259    HA   PHE  70           HA       PHE  70  -7.501  -6.023  -3.492
 1260   1HB   PHE  70          1HB       PHE  70  -7.139  -8.382  -2.654
 1261   2HB   PHE  70          2HB       PHE  70  -5.504  -8.311  -3.307
 1262    HD1  PHE  70           HD1      PHE  70  -3.943  -6.456  -2.470
 1263    HD2  PHE  70           HD2      PHE  70  -7.631  -7.484  -0.522
 1264    HE1  PHE  70           HE1      PHE  70  -3.157  -5.347  -0.395
 1265    HE2  PHE  70           HE2      PHE  70  -6.845  -6.376   1.551
 1266    HZ   PHE  70           HZ       PHE  70  -4.609  -5.306   1.615
 1267    H    GLN  71           H        GLN  71  -5.208  -7.077  -5.924
 1268    HA   GLN  71           HA       GLN  71  -3.057  -5.292  -5.209
 1269   1HB   GLN  71          1HB       GLN  71  -2.886  -7.173  -6.878
 1270   2HB   GLN  71          2HB       GLN  71  -3.855  -6.206  -7.990
 1271   1HG   GLN  71          1HG       GLN  71  -2.154  -4.383  -7.826
 1272   2HG   GLN  71          2HG       GLN  71  -1.163  -5.439  -6.819
 1273   1HE2  GLN  71          2HE2      GLN  71   0.534  -5.431  -8.514
 1274   2HE2  GLN  71          1HE2      GLN  71   0.339  -6.353  -9.926
 1275    H    GLU  72           H        GLU  72  -6.022  -4.899  -7.107
 1276    HA   GLU  72           HA       GLU  72  -5.355  -2.226  -8.018
 1277   1HB   GLU  72          1HB       GLU  72  -7.994  -3.710  -7.836
 1278   2HB   GLU  72          2HB       GLU  72  -7.813  -2.116  -8.571
 1279   1HG   GLU  72          1HG       GLU  72  -6.100  -3.073 -10.121
 1280   2HG   GLU  72          2HG       GLU  72  -6.428  -4.668  -9.443
 1281    H    PHE  73           H        PHE  73  -6.690  -3.548  -5.114
 1282    HA   PHE  73           HA       PHE  73  -7.823  -1.011  -4.107
 1283   1HB   PHE  73          1HB       PHE  73  -8.828  -2.958  -3.153
 1284   2HB   PHE  73          2HB       PHE  73  -7.275  -3.759  -2.954
 1285    HD1  PHE  73           HD1      PHE  73  -5.614  -2.778  -1.259
 1286    HD2  PHE  73           HD2      PHE  73  -9.766  -1.684  -1.391
 1287    HE1  PHE  73           HE1      PHE  73  -5.470  -1.946   1.073
 1288    HE2  PHE  73           HE2      PHE  73  -9.622  -0.855   0.942
 1289    HZ   PHE  73           HZ       PHE  73  -7.473  -0.987   2.174
 1290    H    MET  74           H        MET  74  -4.727  -2.730  -3.674
 1291    HA   MET  74           HA       MET  74  -3.776  -0.706  -1.824
 1292   1HB   MET  74          1HB       MET  74  -2.730  -3.030  -2.258
 1293   2HB   MET  74          2HB       MET  74  -2.009  -2.301  -3.694
 1294   1HG   MET  74          1HG       MET  74  -0.383  -2.074  -1.954
 1295   2HG   MET  74          2HG       MET  74  -1.103  -0.478  -2.160
 1296   1HE   MET  74          1HE       MET  74  -2.496   0.753  -0.510
 1297   2HE   MET  74          2HE       MET  74  -2.150   0.483   1.196
 1298   3HE   MET  74          3HE       MET  74  -0.825   0.680   0.041
 1299    H    ALA  75           H        ALA  75  -3.229  -1.086  -5.399
 1300    HA   ALA  75           HA       ALA  75  -1.786   1.321  -5.710
 1301   1HB   ALA  75          1HB       ALA  75  -3.730  -0.068  -7.571
 1302   2HB   ALA  75          2HB       ALA  75  -2.685   1.269  -8.054
 1303   3HB   ALA  75          3HB       ALA  75  -1.977  -0.260  -7.532
 1304    H    PHE  76           H        PHE  76  -5.335   0.891  -6.120
 1305    HA   PHE  76           HA       PHE  76  -5.831   3.672  -6.535
 1306   1HB   PHE  76          1HB       PHE  76  -7.520   1.338  -5.664
 1307   2HB   PHE  76          2HB       PHE  76  -8.190   2.956  -5.476
 1308    HD1  PHE  76           HD1      PHE  76  -7.630   4.526  -7.676
 1309    HD2  PHE  76           HD2      PHE  76  -8.125   0.256  -7.655
 1310    HE1  PHE  76           HE1      PHE  76  -8.201   4.571 -10.079
 1311    HE2  PHE  76           HE2      PHE  76  -8.696   0.310 -10.060
 1312    HZ   PHE  76           HZ       PHE  76  -8.736   2.467 -11.275
 1313    H    VAL  77           H        VAL  77  -5.569   1.779  -3.568
 1314    HA   VAL  77           HA       VAL  77  -6.406   3.930  -1.819
 1315    HB   VAL  77           HB       VAL  77  -4.827   1.386  -1.362
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.601   3.566   0.590
 1317   2HG1  VAL  77          2HG1      VAL  77  -5.277   1.912   1.107
 1318   3HG1  VAL  77          3HG1      VAL  77  -4.007   2.858   0.332
 1319   1HG2  VAL  77          1HG2      VAL  77  -7.392   1.487  -1.864
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.839   0.529  -0.494
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.525   2.130  -0.227
 1322    H    SER  78           H        SER  78  -3.319   2.912  -3.198
 1323    HA   SER  78           HA       SER  78  -1.670   4.634  -1.576
 1324   1HB   SER  78          1HB       SER  78   0.089   3.957  -2.949
 1325   2HB   SER  78          2HB       SER  78  -1.047   2.635  -3.202
 1326    HG   SER  78           HG       SER  78  -0.022   4.085  -5.044
 1327    H    MET  79           H        MET  79  -2.926   5.012  -4.927
 1328    HA   MET  79           HA       MET  79  -1.920   7.569  -5.452
 1329   1HB   MET  79          1HB       MET  79  -4.613   6.398  -6.209
 1330   2HB   MET  79          2HB       MET  79  -3.935   7.862  -6.918
 1331   1HG   MET  79          1HG       MET  79  -2.442   5.235  -6.920
 1332   2HG   MET  79          2HG       MET  79  -3.546   5.686  -8.217
 1333   1HE   MET  79          1HE       MET  79  -3.153   7.098 -10.020
 1334   2HE   MET  79          2HE       MET  79  -3.276   8.558  -9.041
 1335   3HE   MET  79          3HE       MET  79  -1.943   8.367 -10.187
 1336    H    VAL  80           H        VAL  80  -4.761   6.745  -3.476
 1337    HA   VAL  80           HA       VAL  80  -5.570   9.515  -3.215
 1338    HB   VAL  80           HB       VAL  80  -6.212   7.122  -1.462
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.355   9.922  -1.623
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.208   8.582  -0.858
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.658   9.125  -0.213
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.920   6.919  -3.844
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.298   7.050  -2.750
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.783   8.450  -3.691
 1345    H    THR  81           H        THR  81  -3.803   7.250  -1.084
 1346    HA   THR  81           HA       THR  81  -3.259   9.256   0.931
 1347    HB   THR  81           HB       THR  81  -1.687   6.722   0.382
 1348    HG1  THR  81           HG1      THR  81  -3.323   6.250   2.289
 1349   1HG2  THR  81          1HG2      THR  81  -2.101   8.471   2.818
 1350   2HG2  THR  81          2HG2      THR  81  -1.366   6.869   2.884
 1351   3HG2  THR  81          3HG2      THR  81  -0.586   8.159   1.970
 1352    H    THR  82           H        THR  82  -1.559   8.052  -1.923
 1353    HA   THR  82           HA       THR  82   0.894   9.485  -1.445
 1354    HB   THR  82           HB       THR  82  -0.172   8.687  -4.159
 1355    HG1  THR  82           HG1      THR  82   0.615   6.652  -3.738
 1356   1HG2  THR  82          1HG2      THR  82   2.599   8.928  -2.954
 1357   2HG2  THR  82          2HG2      THR  82   2.264   8.298  -4.567
 1358   3HG2  THR  82          3HG2      THR  82   1.890   9.978  -4.181
 1359    H    ALA  83           H        ALA  83  -2.202  10.391  -2.840
 1360    HA   ALA  83           HA       ALA  83  -1.388  12.658  -4.346
 1361   1HB   ALA  83          1HB       ALA  83  -3.905  11.999  -2.812
 1362   2HB   ALA  83          2HB       ALA  83  -3.717  13.571  -3.591
 1363   3HB   ALA  83          3HB       ALA  83  -3.674  12.095  -4.557
 1364    H    CYS  84           H        CYS  84  -1.945  12.196  -0.894
 1365    HA   CYS  84           HA       CYS  84  -1.505  14.991  -0.212
 1366   1HB   CYS  84          1HB       CYS  84  -1.151  12.624   1.641
 1367   2HB   CYS  84          2HB       CYS  84  -1.621  14.272   2.060
 1368    HG   CYS  84           HG       CYS  84  -3.977  13.669   1.613
 1369    H    HIS  85           H        HIS  85   0.524  14.035  -1.937
 1370    HA   HIS  85           HA       HIS  85   2.884  13.058  -0.820
 1371   1HB   HIS  85          1HB       HIS  85   2.514  13.677  -3.238
 1372   2HB   HIS  85          2HB       HIS  85   2.764  15.362  -2.783
 1373    HD1  HIS  85           HD1      HIS  85   4.685  12.327  -1.528
 1374    HD2  HIS  85           HD2      HIS  85   5.340  15.798  -3.744
 1375    HE1  HIS  85           HE1      HIS  85   7.181  12.457  -1.936
 1376    H    GLU  86           H        GLU  86   4.930  14.579  -0.494
 1377    HA   GLU  86           HA       GLU  86   5.973  16.086   0.968
 1378   1HB   GLU  86          1HB       GLU  86   4.677  17.631  -0.664
 1379   2HB   GLU  86          2HB       GLU  86   3.518  17.825   0.648
 1380   1HG   GLU  86          1HG       GLU  86   5.187  18.770   2.095
 1381   2HG   GLU  86          2HG       GLU  86   6.486  18.337   0.984
 1382    H    PHE  87           H        PHE  87   3.766  14.125   1.880
 1383    HA   PHE  87           HA       PHE  87   2.419  15.288   4.119
 1384   1HB   PHE  87          1HB       PHE  87   2.248  12.901   4.927
 1385   2HB   PHE  87          2HB       PHE  87   1.663  13.156   3.284
 1386    HD1  PHE  87           HD1      PHE  87   4.419  11.796   5.337
 1387    HD2  PHE  87           HD2      PHE  87   2.841  12.258   1.372
 1388    HE1  PHE  87           HE1      PHE  87   6.038  10.117   4.498
 1389    HE2  PHE  87           HE2      PHE  87   4.459  10.579   0.529
 1390    HZ   PHE  87           HZ       PHE  87   6.059   9.508   2.093
 1391    H    PHE  88           H        PHE  88   5.701  14.205   3.666
 1392    HA   PHE  88           HA       PHE  88   6.531  13.637   6.286
 1393   1HB   PHE  88          1HB       PHE  88   8.158  15.416   4.461
 1394   2HB   PHE  88          2HB       PHE  88   8.730  14.192   5.596
 1395    HD1  PHE  88           HD1      PHE  88   8.245  11.745   5.122
 1396    HD2  PHE  88           HD2      PHE  88   7.594  14.846   2.220
 1397    HE1  PHE  88           HE1      PHE  88   8.196  10.045   3.314
 1398    HE2  PHE  88           HE2      PHE  88   7.545  13.147   0.415
 1399    HZ   PHE  88           HZ       PHE  88   7.847  10.747   0.962
 1400    H    GLU  89           H        GLU  89   5.676  16.717   4.848
 1401    HA   GLU  89           HA       GLU  89   6.530  18.205   7.257
 1402   1HB   GLU  89          1HB       GLU  89   5.220  19.102   4.672
 1403   2HB   GLU  89          2HB       GLU  89   5.715  20.187   5.972
 1404   1HG   GLU  89          1HG       GLU  89   8.040  19.480   5.730
 1405   2HG   GLU  89          2HG       GLU  89   7.579  18.301   4.502
 1406    H    HIS  90           H        HIS  90   4.710  16.453   8.106
 1407    HA   HIS  90           HA       HIS  90   1.957  17.195   7.819
 1408   1HB   HIS  90          1HB       HIS  90   2.805  15.005   8.733
 1409   2HB   HIS  90          2HB       HIS  90   3.252  15.855  10.211
 1410    HD1  HIS  90           HD1      HIS  90   0.490  14.085   8.697
 1411    HD2  HIS  90           HD2      HIS  90   0.836  17.251  11.387
 1412    HE1  HIS  90           HE1      HIS  90  -1.749  14.283   9.864
 1413    H    GLU  91           H        GLU  91   0.757  18.745   8.875
 1414    HA   GLU  91           HA       GLU  91   1.873  20.085  11.278
 1415   1HB   GLU  91          1HB       GLU  91   1.227  21.487   8.670
 1416   2HB   GLU  91          2HB       GLU  91   1.363  22.334  10.211
 1417   1HG   GLU  91          1HG       GLU  91   3.668  21.372  10.467
 1418   2HG   GLU  91          2HG       GLU  91   3.522  20.709   8.839
  Start of MODEL    8
    1   1H    MET   0          1H        MET   0  -9.297   6.755  12.025
    2   2H    MET   0          2H        MET   0  -9.175   8.340  12.614
    3   3H    MET   0          3H        MET   0  -7.928   7.225  12.914
    4    HA   MET   0           HA       MET   0  -9.032   7.228  14.917
    5   1HB   MET   0          1HB       MET   0 -10.899   8.661  14.023
    6   2HB   MET   0          2HB       MET   0 -11.647   7.201  13.378
    7   1HG   MET   0          1HG       MET   0 -10.898   7.385  16.297
    8   2HG   MET   0          2HG       MET   0 -12.425   8.040  15.709
    9   1HE   MET   0          1HE       MET   0 -14.019   6.658  16.939
   10   2HE   MET   0          2HE       MET   0 -13.886   4.918  17.228
   11   3HE   MET   0          3HE       MET   0 -12.671   6.018  17.875
   12    H    SER   1           H        SER   1 -10.195   5.361  12.133
   13    HA   SER   1           HA       SER   1 -10.824   3.010  13.741
   14   1HB   SER   1          1HB       SER   1 -11.376   1.961  11.695
   15   2HB   SER   1          2HB       SER   1 -11.786   3.651  11.422
   16    HG   SER   1           HG       SER   1 -10.495   3.408   9.770
   17    H    GLU   2           H        GLU   2  -9.624   0.909  13.372
   18    HA   GLU   2           HA       GLU   2  -6.906   1.111  14.061
   19   1HB   GLU   2          1HB       GLU   2  -8.407  -0.954  14.179
   20   2HB   GLU   2          2HB       GLU   2  -8.057  -1.190  12.466
   21   1HG   GLU   2          1HG       GLU   2  -5.581  -1.058  13.106
   22   2HG   GLU   2          2HG       GLU   2  -6.113  -1.217  14.780
   23    H    LEU   3           H        LEU   3  -8.401   0.943  10.855
   24    HA   LEU   3           HA       LEU   3  -5.989   0.572   9.374
   25   1HB   LEU   3          1HB       LEU   3  -8.412   0.364   8.542
   26   2HB   LEU   3          2HB       LEU   3  -8.392   2.116   8.390
   27    HG   LEU   3           HG       LEU   3  -6.227   1.793   7.007
   28   1HD1  LEU   3          1HD1      LEU   3  -7.288  -1.038   7.132
   29   2HD1  LEU   3          2HD1      LEU   3  -6.347  -0.478   5.754
   30   3HD1  LEU   3          3HD1      LEU   3  -5.635  -0.475   7.362
   31   1HD2  LEU   3          1HD2      LEU   3  -8.967   0.934   6.048
   32   2HD2  LEU   3          2HD2      LEU   3  -8.235   2.533   5.925
   33   3HD2  LEU   3          3HD2      LEU   3  -7.612   1.201   4.951
   34    H    GLU   4           H        GLU   4  -7.809   3.604  10.041
   35    HA   GLU   4           HA       GLU   4  -5.975   5.358   8.816
   36   1HB   GLU   4          1HB       GLU   4  -7.624   5.830  11.321
   37   2HB   GLU   4          2HB       GLU   4  -6.881   7.091  10.338
   38   1HG   GLU   4          1HG       GLU   4  -8.240   6.497   8.428
   39   2HG   GLU   4          2HG       GLU   4  -8.872   5.077   9.261
   40    H    LYS   5           H        LYS   5  -6.073   4.178  12.159
   41    HA   LYS   5           HA       LYS   5  -3.880   5.489  13.292
   42   1HB   LYS   5          1HB       LYS   5  -4.860   2.654  13.632
   43   2HB   LYS   5          2HB       LYS   5  -3.609   3.365  14.646
   44   1HG   LYS   5          1HG       LYS   5  -6.239   4.801  14.278
   45   2HG   LYS   5          2HG       LYS   5  -6.119   3.474  15.429
   46   1HD   LYS   5          1HD       LYS   5  -4.136   4.678  16.465
   47   2HD   LYS   5          2HD       LYS   5  -4.533   6.057  15.440
   48   1HE   LYS   5          1HE       LYS   5  -6.780   6.165  16.427
   49   2HE   LYS   5          2HE       LYS   5  -6.416   4.762  17.432
   50   1HZ   LYS   5          1HZ       LYS   5  -4.498   6.093  18.313
   51   2HZ   LYS   5          2HZ       LYS   5  -5.166   7.445  17.537
   52   3HZ   LYS   5          3HZ       LYS   5  -6.040   6.650  18.759
   53    H    ALA   6           H        ALA   6  -3.919   2.525  11.333
   54    HA   ALA   6           HA       ALA   6  -1.026   2.162  11.434
   55   1HB   ALA   6          1HB       ALA   6  -3.345   0.801  10.101
   56   2HB   ALA   6          2HB       ALA   6  -1.720   0.475   9.499
   57   3HB   ALA   6          3HB       ALA   6  -2.126   0.122  11.178
   58    H    MET   7           H        MET   7  -3.238   3.603   9.010
   59    HA   MET   7           HA       MET   7  -1.262   3.725   6.946
   60   1HB   MET   7          1HB       MET   7  -3.536   5.639   7.574
   61   2HB   MET   7          2HB       MET   7  -2.561   5.719   6.108
   62   1HG   MET   7          1HG       MET   7  -4.203   3.320   6.978
   63   2HG   MET   7          2HG       MET   7  -4.686   4.482   5.745
   64   1HE   MET   7          1HE       MET   7  -3.332   5.183   3.931
   65   2HE   MET   7          2HE       MET   7  -1.604   4.873   4.086
   66   3HE   MET   7          3HE       MET   7  -2.542   4.060   2.825
   67    H    VAL   8           H        VAL   8  -2.102   6.068   9.503
   68    HA   VAL   8           HA       VAL   8  -0.014   7.933   8.896
   69    HB   VAL   8           HB       VAL   8  -1.177   7.347  11.632
   70   1HG1  VAL   8          1HG1      VAL   8   0.804   8.859  11.515
   71   2HG1  VAL   8          2HG1      VAL   8  -0.079   9.888  10.387
   72   3HG1  VAL   8          3HG1      VAL   8  -0.651   9.702  12.045
   73   1HG2  VAL   8          1HG2      VAL   8  -2.967   7.658   9.939
   74   2HG2  VAL   8          2HG2      VAL   8  -2.898   9.013  11.065
   75   3HG2  VAL   8          3HG2      VAL   8  -2.221   9.177   9.445
   76    H    ALA   9           H        ALA   9  -0.119   4.979  10.844
   77    HA   ALA   9           HA       ALA   9   2.408   5.243  12.131
   78   1HB   ALA   9          1HB       ALA   9   0.591   3.477  12.536
   79   2HB   ALA   9          2HB       ALA   9   1.256   2.629  11.139
   80   3HB   ALA   9          3HB       ALA   9   2.259   2.905  12.564
   81    H    LEU  10           H        LEU  10   1.537   3.671   9.031
   82    HA   LEU  10           HA       LEU  10   3.985   2.683   8.210
   83   1HB   LEU  10          1HB       LEU  10   1.679   3.911   6.766
   84   2HB   LEU  10          2HB       LEU  10   3.166   3.749   5.838
   85    HG   LEU  10           HG       LEU  10   3.233   1.312   6.534
   86   1HD1  LEU  10          1HD1      LEU  10   1.675   1.702   8.512
   87   2HD1  LEU  10          2HD1      LEU  10   0.356   1.795   7.345
   88   3HD1  LEU  10          3HD1      LEU  10   1.286   0.306   7.507
   89   1HD2  LEU  10          1HD2      LEU  10   0.808   2.290   4.995
   90   2HD2  LEU  10          2HD2      LEU  10   2.406   1.964   4.325
   91   3HD2  LEU  10          3HD2      LEU  10   1.428   0.639   4.955
   92    H    ILE  11           H        ILE  11   2.942   6.096   8.181
   93    HA   ILE  11           HA       ILE  11   5.318   7.084   6.879
   94    HB   ILE  11           HB       ILE  11   3.239   8.398   8.651
   95   1HG1  ILE  11          1HG1      ILE  11   2.804   9.636   6.487
   96   2HG1  ILE  11          2HG1      ILE  11   3.961   8.562   5.707
   97   1HG2  ILE  11          1HG2      ILE  11   5.768   9.567   7.475
   98   2HG2  ILE  11          2HG2      ILE  11   4.371  10.569   7.870
   99   3HG2  ILE  11          3HG2      ILE  11   5.195   9.665   9.140
  100   1HD1  ILE  11          1HD1      ILE  11   1.616   7.480   7.268
  101   2HD1  ILE  11          2HD1      ILE  11   1.470   7.912   5.567
  102   3HD1  ILE  11          3HD1      ILE  11   2.601   6.654   6.061
  103    H    ASP  12           H        ASP  12   4.367   6.508  10.231
  104    HA   ASP  12           HA       ASP  12   6.457   7.659  11.692
  105   1HB   ASP  12          1HB       ASP  12   4.450   6.301  12.531
  106   2HB   ASP  12          2HB       ASP  12   5.446   4.872  12.260
  107    H    VAL  13           H        VAL  13   6.356   4.337  10.364
  108    HA   VAL  13           HA       VAL  13   9.192   3.924  10.897
  109    HB   VAL  13           HB       VAL  13   7.120   2.305   9.376
  110   1HG1  VAL  13          1HG1      VAL  13  10.038   1.746   9.973
  111   2HG1  VAL  13          2HG1      VAL  13   8.884   0.462   9.611
  112   3HG1  VAL  13          3HG1      VAL  13   9.224   1.707   8.409
  113   1HG2  VAL  13          1HG2      VAL  13   7.013   2.598  11.938
  114   2HG2  VAL  13          2HG2      VAL  13   7.018   0.945  11.326
  115   3HG2  VAL  13          3HG2      VAL  13   8.495   1.643  11.991
  116    H    PHE  14           H        PHE  14   7.327   4.789   7.986
  117    HA   PHE  14           HA       PHE  14   9.536   4.354   6.225
  118   1HB   PHE  14          1HB       PHE  14   7.193   4.718   5.426
  119   2HB   PHE  14          2HB       PHE  14   7.333   6.415   5.890
  120    HD1  PHE  14           HD1      PHE  14   8.899   7.924   4.718
  121    HD2  PHE  14           HD2      PHE  14   8.371   3.841   3.492
  122    HE1  PHE  14           HE1      PHE  14  10.039   8.422   2.571
  123    HE2  PHE  14           HE2      PHE  14   9.511   4.338   1.347
  124    HZ   PHE  14           HZ       PHE  14  10.346   6.628   0.885
  125    H    HIS  15           H        HIS  15   8.542   7.080   8.226
  126    HA   HIS  15           HA       HIS  15  10.619   8.858   7.195
  127   1HB   HIS  15          1HB       HIS  15   8.391   9.601   8.191
  128   2HB   HIS  15          2HB       HIS  15   9.056   9.171   9.767
  129    HD1  HIS  15           HD1      HIS  15  10.416  11.118   6.765
  130    HD2  HIS  15           HD2      HIS  15  10.124  11.431  10.912
  131    HE1  HIS  15           HE1      HIS  15  11.541  13.297   7.401
  132    H    GLN  16           H        GLN  16  10.246   6.610   9.864
  133    HA   GLN  16           HA       GLN  16  12.320   7.469  11.559
  134   1HB   GLN  16          1HB       GLN  16  10.692   5.582  12.000
  135   2HB   GLN  16          2HB       GLN  16  11.673   4.573  10.938
  136   1HG   GLN  16          1HG       GLN  16  13.562   4.704  12.383
  137   2HG   GLN  16          2HG       GLN  16  12.857   6.030  13.309
  138   1HE2  GLN  16          2HE2      GLN  16  12.313   2.559  12.530
  139   2HE2  GLN  16          1HE2      GLN  16  11.522   2.201  13.989
  140    H    TYR  17           H        TYR  17  12.540   5.291   8.728
  141    HA   TYR  17           HA       TYR  17  15.405   4.972   8.976
  142   1HB   TYR  17          1HB       TYR  17  13.409   4.441   6.769
  143   2HB   TYR  17          2HB       TYR  17  15.139   4.220   6.507
  144    HD1  TYR  17           HD1      TYR  17  12.440   3.320   8.957
  145    HD2  TYR  17           HD2      TYR  17  16.108   2.153   7.046
  146    HE1  TYR  17           HE1      TYR  17  12.320   1.109  10.073
  147    HE2  TYR  17           HE2      TYR  17  15.987  -0.057   8.163
  148    HH   TYR  17           HH       TYR  17  14.934  -1.021  10.213
  149    H    SER  18           H        SER  18  13.320   6.979   6.890
  150    HA   SER  18           HA       SER  18  15.717   8.503   5.993
  151   1HB   SER  18          1HB       SER  18  13.984   9.608   4.476
  152   2HB   SER  18          2HB       SER  18  14.289   7.899   4.181
  153    HG   SER  18           HG       SER  18  12.256   7.602   4.569
  154    H    GLY  19           H        GLY  19  15.529   9.154   8.547
  155   1HA   GLY  19          1HA       GLY  19  13.973  11.720   8.645
  156   2HA   GLY  19          2HA       GLY  19  14.244  10.710  10.070
  157    H    ARG  20           H        ARG  20  17.003  10.162   8.671
  158    HA   ARG  20           HA       ARG  20  18.571  12.065  10.227
  159   1HB   ARG  20          1HB       ARG  20  19.408  10.360   7.856
  160   2HB   ARG  20          2HB       ARG  20  20.482  11.120   9.031
  161   1HG   ARG  20          1HG       ARG  20  19.685   9.709  10.801
  162   2HG   ARG  20          2HG       ARG  20  18.363   9.102   9.804
  163   1HD   ARG  20          1HD       ARG  20  19.950   8.014   8.298
  164   2HD   ARG  20          2HD       ARG  20  21.306   8.687   9.202
  165    HE   ARG  20           HE       ARG  20  19.590   7.151  10.939
  166   1HH1  ARG  20          1HH1      ARG  20  20.957   6.188   8.055
  167   2HH1  ARG  20          2HH1      ARG  20  22.000   4.984   8.734
  168   1HH2  ARG  20          1HH2      ARG  20  21.379   5.918  12.015
  169   2HH2  ARG  20          2HH2      ARG  20  22.239   4.831  10.977
  170    H    GLU  21           H        GLU  21  17.310  12.095   6.929
  171    HA   GLU  21           HA       GLU  21  18.074  14.948   6.881
  172   1HB   GLU  21          1HB       GLU  21  19.023  12.942   4.812
  173   2HB   GLU  21          2HB       GLU  21  19.014  14.684   4.534
  174   1HG   GLU  21          1HG       GLU  21  20.418  14.952   6.606
  175   2HG   GLU  21          2HG       GLU  21  20.543  13.194   6.685
  176    H    GLY  22           H        GLY  22  16.534  12.265   5.076
  177   1HA   GLY  22          1HA       GLY  22  14.643  12.310   3.673
  178   2HA   GLY  22          2HA       GLY  22  13.984  13.364   4.922
  179    H    ASP  23           H        ASP  23  16.830  14.550   3.431
  180    HA   ASP  23           HA       ASP  23  15.746  16.968   2.532
  181   1HB   ASP  23          1HB       ASP  23  18.203  16.371   2.595
  182   2HB   ASP  23          2HB       ASP  23  17.960  15.466   1.100
  183    H    LYS  24           H        LYS  24  16.419  14.123   0.455
  184    HA   LYS  24           HA       LYS  24  14.497  15.160  -1.548
  185   1HB   LYS  24          1HB       LYS  24  15.970  12.521  -1.711
  186   2HB   LYS  24          2HB       LYS  24  15.385  13.538  -3.029
  187   1HG   LYS  24          1HG       LYS  24  17.031  15.300  -2.300
  188   2HG   LYS  24          2HG       LYS  24  17.692  14.130  -1.158
  189   1HD   LYS  24          1HD       LYS  24  18.033  12.560  -3.121
  190   2HD   LYS  24          2HD       LYS  24  17.623  13.912  -4.177
  191   1HE   LYS  24          1HE       LYS  24  19.961  13.691  -2.272
  192   2HE   LYS  24          2HE       LYS  24  20.005  13.922  -4.020
  193   1HZ   LYS  24          1HZ       LYS  24  18.675  16.046  -3.480
  194   2HZ   LYS  24          2HZ       LYS  24  19.298  15.849  -1.911
  195   3HZ   LYS  24          3HZ       LYS  24  20.355  16.039  -3.224
  196    H    HIS  25           H        HIS  25  12.747  13.693  -2.288
  197    HA   HIS  25           HA       HIS  25  11.705  11.942  -0.076
  198   1HB   HIS  25          1HB       HIS  25  10.088  13.214  -2.302
  199   2HB   HIS  25          2HB       HIS  25   9.491  12.484  -0.811
  200    HD1  HIS  25           HD1      HIS  25  10.858  15.640  -2.205
  201    HD2  HIS  25           HD2      HIS  25   9.991  14.084   1.564
  202    HE1  HIS  25           HE1      HIS  25  10.905  17.594  -0.595
  203    H    LYS  26           H        LYS  26  13.602  10.924  -1.782
  204    HA   LYS  26           HA       LYS  26  12.014   9.031  -3.458
  205   1HB   LYS  26          1HB       LYS  26  14.707  10.212  -4.190
  206   2HB   LYS  26          2HB       LYS  26  13.762   9.079  -5.156
  207   1HG   LYS  26          1HG       LYS  26  11.966  10.716  -5.392
  208   2HG   LYS  26          2HG       LYS  26  12.823  11.843  -4.339
  209   1HD   LYS  26          1HD       LYS  26  14.673  11.971  -5.946
  210   2HD   LYS  26          2HD       LYS  26  13.863  10.804  -6.991
  211   1HE   LYS  26          1HE       LYS  26  13.458  13.098  -7.788
  212   2HE   LYS  26          2HE       LYS  26  11.954  12.358  -7.240
  213   1HZ   LYS  26          1HZ       LYS  26  13.661  14.155  -5.604
  214   2HZ   LYS  26          2HZ       LYS  26  12.241  14.628  -6.408
  215   3HZ   LYS  26          3HZ       LYS  26  12.167  13.496  -5.144
  216    H    LEU  27           H        LEU  27  12.823   6.891  -3.464
  217    HA   LEU  27           HA       LEU  27  15.058   6.319  -1.538
  218   1HB   LEU  27          1HB       LEU  27  12.634   5.681  -0.858
  219   2HB   LEU  27          2HB       LEU  27  12.752   4.450  -2.109
  220    HG   LEU  27           HG       LEU  27  14.914   3.684  -0.970
  221   1HD1  LEU  27          1HD1      LEU  27  13.905   5.693   1.044
  222   2HD1  LEU  27          2HD1      LEU  27  14.774   4.263   1.597
  223   3HD1  LEU  27          3HD1      LEU  27  15.555   5.397   0.503
  224   1HD2  LEU  27          1HD2      LEU  27  12.701   2.524  -0.798
  225   2HD2  LEU  27          2HD2      LEU  27  13.693   2.327   0.647
  226   3HD2  LEU  27          3HD2      LEU  27  12.354   3.475   0.646
  227    H    LYS  28           H        LYS  28  16.599   4.809  -2.252
  228    HA   LYS  28           HA       LYS  28  16.467   4.163  -5.144
  229   1HB   LYS  28          1HB       LYS  28  18.762   3.598  -3.255
  230   2HB   LYS  28          2HB       LYS  28  18.814   3.747  -5.012
  231   1HG   LYS  28          1HG       LYS  28  17.958   6.161  -4.640
  232   2HG   LYS  28          2HG       LYS  28  18.428   5.925  -2.956
  233   1HD   LYS  28          1HD       LYS  28  20.264   5.588  -5.347
  234   2HD   LYS  28          2HD       LYS  28  20.249   6.979  -4.264
  235   1HE   LYS  28          1HE       LYS  28  20.654   5.315  -2.360
  236   2HE   LYS  28          2HE       LYS  28  21.011   4.127  -3.614
  237   1HZ   LYS  28          1HZ       LYS  28  22.535   6.060  -4.474
  238   2HZ   LYS  28          2HZ       LYS  28  22.503   6.523  -2.843
  239   3HZ   LYS  28          3HZ       LYS  28  23.073   4.983  -3.276
  240    H    LYS  29           H        LYS  29  16.868   1.970  -5.900
  241    HA   LYS  29           HA       LYS  29  15.422  -0.058  -4.528
  242   1HB   LYS  29          1HB       LYS  29  16.279  -1.590  -6.184
  243   2HB   LYS  29          2HB       LYS  29  15.895  -0.065  -6.967
  244   1HG   LYS  29          1HG       LYS  29  18.689  -0.907  -6.111
  245   2HG   LYS  29          2HG       LYS  29  18.051  -1.037  -7.740
  246   1HD   LYS  29          1HD       LYS  29  17.546   1.521  -7.494
  247   2HD   LYS  29          2HD       LYS  29  18.723   1.454  -6.184
  248   1HE   LYS  29          1HE       LYS  29  20.402   0.517  -7.711
  249   2HE   LYS  29          2HE       LYS  29  19.228   0.536  -9.028
  250   1HZ   LYS  29          1HZ       LYS  29  19.710   3.028  -7.572
  251   2HZ   LYS  29          2HZ       LYS  29  20.900   2.506  -8.662
  252   3HZ   LYS  29          3HZ       LYS  29  19.315   2.786  -9.206
  253    H    SER  30           H        SER  30  18.885   0.679  -4.591
  254    HA   SER  30           HA       SER  30  19.825  -1.613  -3.205
  255   1HB   SER  30          1HB       SER  30  21.763  -0.139  -2.591
  256   2HB   SER  30          2HB       SER  30  21.374  -0.133  -4.309
  257    HG   SER  30           HG       SER  30  21.353   1.959  -3.962
  258    H    GLU  31           H        GLU  31  18.705   1.530  -1.948
  259    HA   GLU  31           HA       GLU  31  19.294   0.796   0.782
  260   1HB   GLU  31          1HB       GLU  31  19.062   3.179  -0.145
  261   2HB   GLU  31          2HB       GLU  31  17.318   2.935  -0.053
  262   1HG   GLU  31          1HG       GLU  31  17.501   2.447   2.353
  263   2HG   GLU  31          2HG       GLU  31  19.249   2.667   2.270
  264    H    LEU  32           H        LEU  32  16.517   0.640  -1.341
  265    HA   LEU  32           HA       LEU  32  14.514  -0.031   0.602
  266   1HB   LEU  32          1HB       LEU  32  13.836   0.658  -1.623
  267   2HB   LEU  32          2HB       LEU  32  14.786  -0.622  -2.362
  268    HG   LEU  32           HG       LEU  32  13.306  -2.326  -1.436
  269   1HD1  LEU  32          1HD1      LEU  32  12.059   0.046  -0.036
  270   2HD1  LEU  32          2HD1      LEU  32  11.180  -1.466  -0.268
  271   3HD1  LEU  32          3HD1      LEU  32  12.661  -1.447   0.677
  272   1HD2  LEU  32          1HD2      LEU  32  12.671  -1.215  -3.565
  273   2HD2  LEU  32          2HD2      LEU  32  11.259  -1.753  -2.656
  274   3HD2  LEU  32          3HD2      LEU  32  11.713  -0.049  -2.652
  275    H    LYS  33           H        LYS  33  16.752  -2.077  -1.330
  276    HA   LYS  33           HA       LYS  33  15.643  -4.523  -0.595
  277   1HB   LYS  33          1HB       LYS  33  18.517  -3.735  -1.116
  278   2HB   LYS  33          2HB       LYS  33  18.064  -5.406  -0.778
  279   1HG   LYS  33          1HG       LYS  33  16.652  -5.516  -2.704
  280   2HG   LYS  33          2HG       LYS  33  16.723  -3.770  -2.939
  281   1HD   LYS  33          1HD       LYS  33  18.204  -4.836  -4.549
  282   2HD   LYS  33          2HD       LYS  33  19.181  -3.972  -3.362
  283   1HE   LYS  33          1HE       LYS  33  19.798  -5.970  -2.248
  284   2HE   LYS  33          2HE       LYS  33  18.513  -6.899  -3.021
  285   1HZ   LYS  33          1HZ       LYS  33  19.628  -6.553  -5.154
  286   2HZ   LYS  33          2HZ       LYS  33  20.892  -5.737  -4.364
  287   3HZ   LYS  33          3HZ       LYS  33  20.620  -7.381  -4.051
  288    H    GLU  34           H        GLU  34  18.353  -2.842   1.042
  289    HA   GLU  34           HA       GLU  34  18.559  -4.525   3.286
  290   1HB   GLU  34          1HB       GLU  34  18.895  -1.516   3.090
  291   2HB   GLU  34          2HB       GLU  34  19.344  -2.452   4.517
  292   1HG   GLU  34          1HG       GLU  34  20.896  -3.797   3.172
  293   2HG   GLU  34          2HG       GLU  34  20.425  -2.912   1.720
  294    H    LEU  35           H        LEU  35  16.263  -1.888   2.673
  295    HA   LEU  35           HA       LEU  35  15.026  -1.971   5.286
  296   1HB   LEU  35          1HB       LEU  35  14.793  -0.054   3.701
  297   2HB   LEU  35          2HB       LEU  35  13.855  -1.085   2.631
  298    HG   LEU  35           HG       LEU  35  12.203  -1.428   4.489
  299   1HD1  LEU  35          1HD1      LEU  35  14.108   0.459   5.869
  300   2HD1  LEU  35          2HD1      LEU  35  12.394   0.492   6.280
  301   3HD1  LEU  35          3HD1      LEU  35  13.321  -0.987   6.502
  302   1HD2  LEU  35          1HD2      LEU  35  12.796   1.352   3.457
  303   2HD2  LEU  35          2HD2      LEU  35  11.624   0.188   2.837
  304   3HD2  LEU  35          3HD2      LEU  35  11.342   0.985   4.385
  305    H    ILE  36           H        ILE  36  14.370  -3.709   2.240
  306    HA   ILE  36           HA       ILE  36  11.940  -4.992   3.072
  307    HB   ILE  36           HB       ILE  36  14.124  -5.731   1.117
  308   1HG1  ILE  36          1HG1      ILE  36  11.214  -4.959   0.721
  309   2HG1  ILE  36          2HG1      ILE  36  12.541  -3.801   0.680
  310   1HG2  ILE  36          1HG2      ILE  36  11.668  -7.271   1.965
  311   2HG2  ILE  36          2HG2      ILE  36  12.290  -7.418   0.322
  312   3HG2  ILE  36          3HG2      ILE  36  13.303  -7.869   1.692
  313   1HD1  ILE  36          1HD1      ILE  36  12.632  -6.248  -1.077
  314   2HD1  ILE  36          2HD1      ILE  36  11.691  -4.840  -1.566
  315   3HD1  ILE  36          3HD1      ILE  36  13.426  -4.690  -1.300
  316    H    ASN  37           H        ASN  37  15.364  -5.766   3.543
  317    HA   ASN  37           HA       ASN  37  15.039  -8.393   4.559
  318   1HB   ASN  37          1HB       ASN  37  17.199  -6.391   5.253
  319   2HB   ASN  37          2HB       ASN  37  17.306  -8.144   5.420
  320   1HD2  ASN  37          2HD2      ASN  37  19.174  -8.007   3.859
  321   2HD2  ASN  37          1HD2      ASN  37  18.853  -7.887   2.196
  322    H    ASN  38           H        ASN  38  14.820  -5.261   6.210
  323    HA   ASN  38           HA       ASN  38  14.494  -6.678   8.829
  324   1HB   ASN  38          1HB       ASN  38  16.212  -4.917   8.731
  325   2HB   ASN  38          2HB       ASN  38  14.987  -3.749   8.235
  326   1HD2  ASN  38          2HD2      ASN  38  14.328  -2.498   9.978
  327   2HD2  ASN  38          1HD2      ASN  38  14.162  -3.051  11.574
  328    H    GLU  39           H        GLU  39  12.445  -5.689   6.445
  329    HA   GLU  39           HA       GLU  39  10.357  -4.823   8.438
  330   1HB   GLU  39          1HB       GLU  39  10.773  -3.937   5.576
  331   2HB   GLU  39          2HB       GLU  39   9.309  -3.600   6.501
  332   1HG   GLU  39          1HG       GLU  39  12.059  -2.863   7.520
  333   2HG   GLU  39          2HG       GLU  39  11.102  -1.770   6.521
  334    H    LEU  40           H        LEU  40  11.097  -6.888   5.682
  335    HA   LEU  40           HA       LEU  40   8.336  -8.072   5.907
  336   1HB   LEU  40          1HB       LEU  40  10.229  -8.237   3.544
  337   2HB   LEU  40          2HB       LEU  40   8.560  -8.798   3.604
  338    HG   LEU  40           HG       LEU  40   9.513  -5.923   3.781
  339   1HD1  LEU  40          1HD1      LEU  40   9.385  -7.144   1.521
  340   2HD1  LEU  40          2HD1      LEU  40   7.640  -7.183   1.768
  341   3HD1  LEU  40          3HD1      LEU  40   8.481  -5.637   1.656
  342   1HD2  LEU  40          1HD2      LEU  40   6.820  -7.200   4.281
  343   2HD2  LEU  40          2HD2      LEU  40   7.644  -5.956   5.220
  344   3HD2  LEU  40          3HD2      LEU  40   6.923  -5.550   3.667
  345    H    SER  41           H        SER  41  10.709  -8.690   7.561
  346    HA   SER  41           HA       SER  41  11.792 -11.221   6.649
  347   1HB   SER  41          1HB       SER  41  11.798  -9.782   9.304
  348   2HB   SER  41          2HB       SER  41  12.509 -11.383   9.113
  349    HG   SER  41           HG       SER  41  13.527 -10.198   7.161
  350    H    HIS  42           H        HIS  42   8.940 -10.274   8.475
  351    HA   HIS  42           HA       HIS  42   8.466 -12.898   9.615
  352   1HB   HIS  42          1HB       HIS  42   7.475 -10.871  10.598
  353   2HB   HIS  42          2HB       HIS  42   6.551 -10.599   9.121
  354    HD1  HIS  42           HD1      HIS  42   5.169 -13.030   8.433
  355    HD2  HIS  42           HD2      HIS  42   5.893 -12.154  12.444
  356    HE1  HIS  42           HE1      HIS  42   3.520 -14.406   9.776
  357    H    PHE  43           H        PHE  43   7.004 -11.144   6.853
  358    HA   PHE  43           HA       PHE  43   5.366 -13.347   6.023
  359   1HB   PHE  43          1HB       PHE  43   6.470 -11.057   4.366
  360   2HB   PHE  43          2HB       PHE  43   5.126 -12.106   3.911
  361    HD1  PHE  43           HD1      PHE  43   3.170 -12.288   5.664
  362    HD2  PHE  43           HD2      PHE  43   6.010  -9.066   5.529
  363    HE1  PHE  43           HE1      PHE  43   1.601 -10.850   6.936
  364    HE2  PHE  43           HE2      PHE  43   4.440  -7.630   6.802
  365    HZ   PHE  43           HZ       PHE  43   2.235  -8.522   7.506
  366    H    LEU  44           H        LEU  44   8.725 -12.559   5.493
  367    HA   LEU  44           HA       LEU  44   9.261 -14.044   3.170
  368   1HB   LEU  44          1HB       LEU  44  10.767 -12.733   5.173
  369   2HB   LEU  44          2HB       LEU  44  11.390 -14.374   5.168
  370    HG   LEU  44           HG       LEU  44  12.726 -13.158   3.622
  371   1HD1  LEU  44          1HD1      LEU  44  11.437 -15.394   2.814
  372   2HD1  LEU  44          2HD1      LEU  44  10.886 -14.281   1.561
  373   3HD1  LEU  44          3HD1      LEU  44  12.609 -14.545   1.813
  374   1HD2  LEU  44          1HD2      LEU  44  10.105 -11.956   2.749
  375   2HD2  LEU  44          2HD2      LEU  44  11.609 -11.155   3.197
  376   3HD2  LEU  44          3HD2      LEU  44  11.474 -11.968   1.640
  377    H    GLU  45           H        GLU  45   8.414 -15.174   6.343
  378    HA   GLU  45           HA       GLU  45   9.437 -17.874   5.931
  379   1HB   GLU  45          1HB       GLU  45   7.610 -16.603   7.974
  380   2HB   GLU  45          2HB       GLU  45   7.901 -18.343   7.952
  381   1HG   GLU  45          1HG       GLU  45  10.144 -16.312   8.012
  382   2HG   GLU  45          2HG       GLU  45   9.437 -16.997   9.476
  383    H    GLU  46           H        GLU  46   6.279 -16.273   5.686
  384    HA   GLU  46           HA       GLU  46   5.000 -18.775   4.783
  385   1HB   GLU  46          1HB       GLU  46   4.005 -15.956   5.237
  386   2HB   GLU  46          2HB       GLU  46   2.993 -17.206   4.512
  387   1HG   GLU  46          1HG       GLU  46   3.185 -18.601   6.471
  388   2HG   GLU  46          2HG       GLU  46   4.400 -17.533   7.174
  389    H    ILE  47           H        ILE  47   6.843 -18.520   2.962
  390    HA   ILE  47           HA       ILE  47   5.571 -17.151   0.603
  391    HB   ILE  47           HB       ILE  47   8.510 -17.734   1.090
  392   1HG1  ILE  47          1HG1      ILE  47   7.766 -15.908   2.521
  393   2HG1  ILE  47          2HG1      ILE  47   8.717 -15.244   1.196
  394   1HG2  ILE  47          1HG2      ILE  47   7.041 -16.361  -1.177
  395   2HG2  ILE  47          2HG2      ILE  47   8.790 -16.293  -0.956
  396   3HG2  ILE  47          3HG2      ILE  47   8.000 -17.839  -1.267
  397   1HD1  ILE  47          1HD1      ILE  47   6.364 -14.986   0.021
  398   2HD1  ILE  47          2HD1      ILE  47   5.756 -15.080   1.673
  399   3HD1  ILE  47          3HD1      ILE  47   6.882 -13.805   1.219
  400    H    LYS  48           H        LYS  48   4.463 -18.863  -0.297
  401    HA   LYS  48           HA       LYS  48   5.719 -21.523  -0.487
  402   1HB   LYS  48          1HB       LYS  48   3.068 -20.376  -1.389
  403   2HB   LYS  48          2HB       LYS  48   3.584 -21.999  -1.848
  404   1HG   LYS  48          1HG       LYS  48   3.929 -22.475   0.626
  405   2HG   LYS  48          2HG       LYS  48   3.126 -20.938   0.952
  406   1HD   LYS  48          1HD       LYS  48   1.108 -21.691  -0.158
  407   2HD   LYS  48          2HD       LYS  48   1.905 -23.169  -0.695
  408   1HE   LYS  48          1HE       LYS  48   0.470 -23.534   1.315
  409   2HE   LYS  48          2HE       LYS  48   2.166 -23.915   1.614
  410   1HZ   LYS  48          1HZ       LYS  48   0.940 -21.289   2.243
  411   2HZ   LYS  48          2HZ       LYS  48   1.081 -22.552   3.370
  412   3HZ   LYS  48          3HZ       LYS  48   2.475 -21.850   2.707
  413    H    GLU  49           H        GLU  49   4.818 -18.861  -2.678
  414    HA   GLU  49           HA       GLU  49   6.049 -20.271  -4.958
  415   1HB   GLU  49          1HB       GLU  49   4.850 -17.489  -4.773
  416   2HB   GLU  49          2HB       GLU  49   5.310 -18.315  -6.263
  417   1HG   GLU  49          1HG       GLU  49   3.703 -20.189  -5.476
  418   2HG   GLU  49          2HG       GLU  49   3.076 -18.984  -4.349
  419    H    GLN  50           H        GLN  50   8.298 -20.247  -4.858
  420    HA   GLN  50           HA       GLN  50   9.702 -17.940  -3.702
  421   1HB   GLN  50          1HB       GLN  50  10.441 -20.319  -3.368
  422   2HB   GLN  50          2HB       GLN  50  10.866 -20.374  -5.078
  423   1HG   GLN  50          1HG       GLN  50  12.542 -18.696  -4.820
  424   2HG   GLN  50          2HG       GLN  50  11.959 -18.257  -3.214
  425   1HE2  GLN  50          2HE2      GLN  50  12.057 -20.164  -1.557
  426   2HE2  GLN  50          1HE2      GLN  50  13.415 -21.177  -1.649
  427    H    GLU  51           H        GLU  51   8.803 -19.050  -6.881
  428    HA   GLU  51           HA       GLU  51  10.883 -17.595  -8.292
  429   1HB   GLU  51          1HB       GLU  51   8.236 -18.738  -9.235
  430   2HB   GLU  51          2HB       GLU  51   9.427 -18.006 -10.311
  431   1HG   GLU  51          1HG       GLU  51  10.081 -20.302  -8.449
  432   2HG   GLU  51          2HG       GLU  51   9.564 -20.535 -10.120
  433    H    VAL  52           H        VAL  52   7.824 -16.593  -6.947
  434    HA   VAL  52           HA       VAL  52   7.648 -14.215  -8.652
  435    HB   VAL  52           HB       VAL  52   6.021 -13.477  -6.824
  436   1HG1  VAL  52          1HG1      VAL  52   5.566 -16.096  -8.273
  437   2HG1  VAL  52          2HG1      VAL  52   4.290 -15.107  -7.560
  438   3HG1  VAL  52          3HG1      VAL  52   5.244 -14.480  -8.904
  439   1HG2  VAL  52          1HG2      VAL  52   6.481 -16.327  -5.922
  440   2HG2  VAL  52          2HG2      VAL  52   6.923 -14.888  -5.015
  441   3HG2  VAL  52          3HG2      VAL  52   5.227 -15.253  -5.314
  442    H    VAL  53           H        VAL  53   8.751 -14.885  -5.280
  443    HA   VAL  53           HA       VAL  53   9.532 -12.172  -4.797
  444    HB   VAL  53           HB       VAL  53  10.511 -14.788  -3.609
  445   1HG1  VAL  53          1HG1      VAL  53  11.131 -11.912  -2.900
  446   2HG1  VAL  53          2HG1      VAL  53  11.326 -13.234  -1.748
  447   3HG1  VAL  53          3HG1      VAL  53  12.272 -13.214  -3.237
  448   1HG2  VAL  53          1HG2      VAL  53   8.576 -12.651  -2.660
  449   2HG2  VAL  53          2HG2      VAL  53   8.170 -14.301  -3.130
  450   3HG2  VAL  53          3HG2      VAL  53   9.122 -14.009  -1.676
  451    H    ASP  54           H        ASP  54  11.139 -14.929  -6.296
  452    HA   ASP  54           HA       ASP  54  13.786 -13.917  -6.393
  453   1HB   ASP  54          1HB       ASP  54  12.296 -15.657  -8.381
  454   2HB   ASP  54          2HB       ASP  54  14.040 -15.391  -8.400
  455    H    LYS  55           H        LYS  55  11.073 -13.454  -8.675
  456    HA   LYS  55           HA       LYS  55  12.627 -11.825 -10.478
  457   1HB   LYS  55          1HB       LYS  55   9.637 -12.136 -10.084
  458   2HB   LYS  55          2HB       LYS  55  10.340 -11.133 -11.354
  459   1HG   LYS  55          1HG       LYS  55  11.533 -13.087 -12.257
  460   2HG   LYS  55          2HG       LYS  55  10.864 -14.097 -10.975
  461   1HD   LYS  55          1HD       LYS  55   8.605 -13.727 -11.788
  462   2HD   LYS  55          2HD       LYS  55   9.188 -12.573 -12.988
  463   1HE   LYS  55          1HE       LYS  55   9.847 -15.530 -12.878
  464   2HE   LYS  55          2HE       LYS  55   8.812 -14.734 -14.063
  465   1HZ   LYS  55          1HZ       LYS  55  11.054 -13.280 -14.233
  466   2HZ   LYS  55          2HZ       LYS  55  11.696 -14.814 -13.886
  467   3HZ   LYS  55          3HZ       LYS  55  10.694 -14.596 -15.240
  468    H    VAL  56           H        VAL  56  10.901 -11.114  -7.509
  469    HA   VAL  56           HA       VAL  56  10.676  -8.250  -7.891
  470    HB   VAL  56           HB       VAL  56  10.927  -9.938  -5.385
  471   1HG1  VAL  56          1HG1      VAL  56  10.360  -7.001  -5.828
  472   2HG1  VAL  56          2HG1      VAL  56   9.876  -7.838  -4.354
  473   3HG1  VAL  56          3HG1      VAL  56  11.582  -7.725  -4.783
  474   1HG2  VAL  56          1HG2      VAL  56   8.914 -10.265  -6.916
  475   2HG2  VAL  56          2HG2      VAL  56   8.533  -9.766  -5.268
  476   3HG2  VAL  56          3HG2      VAL  56   8.492  -8.587  -6.579
  477    H    MET  57           H        MET  57  13.055 -10.186  -6.023
  478    HA   MET  57           HA       MET  57  14.838  -8.095  -5.462
  479   1HB   MET  57          1HB       MET  57  15.389 -11.020  -6.033
  480   2HB   MET  57          2HB       MET  57  16.610  -9.905  -5.421
  481   1HG   MET  57          1HG       MET  57  13.948 -10.255  -4.034
  482   2HG   MET  57          2HG       MET  57  15.326 -11.295  -3.674
  483   1HE   MET  57          1HE       MET  57  14.586 -10.456  -1.377
  484   2HE   MET  57          2HE       MET  57  16.333 -10.671  -1.307
  485   3HE   MET  57          3HE       MET  57  15.598  -9.252  -0.567
  486    H    GLU  58           H        GLU  58  14.271  -9.711  -8.503
  487    HA   GLU  58           HA       GLU  58  16.705  -8.528  -9.714
  488   1HB   GLU  58          1HB       GLU  58  15.742 -10.840 -10.370
  489   2HB   GLU  58          2HB       GLU  58  14.463  -9.940 -11.186
  490   1HG   GLU  58          1HG       GLU  58  16.137 -10.358 -12.843
  491   2HG   GLU  58          2HG       GLU  58  16.308  -8.661 -12.393
  492    H    THR  59           H        THR  59  13.230  -7.949  -9.585
  493    HA   THR  59           HA       THR  59  13.301  -5.896 -11.640
  494    HB   THR  59           HB       THR  59  11.317  -5.878  -9.362
  495    HG1  THR  59           HG1      THR  59  11.684  -8.063 -10.163
  496   1HG2  THR  59          1HG2      THR  59  11.232  -4.166 -11.177
  497   2HG2  THR  59          2HG2      THR  59  11.020  -5.464 -12.351
  498   3HG2  THR  59          3HG2      THR  59   9.784  -5.173 -11.128
  499    H    LEU  60           H        LEU  60  13.472  -5.760  -8.036
  500    HA   LEU  60           HA       LEU  60  13.837  -2.919  -7.906
  501   1HB   LEU  60          1HB       LEU  60  15.126  -5.001  -6.120
  502   2HB   LEU  60          2HB       LEU  60  14.754  -3.327  -5.714
  503    HG   LEU  60           HG       LEU  60  12.680  -5.428  -6.408
  504   1HD1  LEU  60          1HD1      LEU  60  13.813  -5.912  -4.267
  505   2HD1  LEU  60          2HD1      LEU  60  13.485  -4.267  -3.722
  506   3HD1  LEU  60          3HD1      LEU  60  12.151  -5.387  -3.997
  507   1HD2  LEU  60          1HD2      LEU  60  12.558  -2.531  -5.549
  508   2HD2  LEU  60          2HD2      LEU  60  11.762  -3.302  -6.921
  509   3HD2  LEU  60          3HD2      LEU  60  11.199  -3.622  -5.282
  510    H    ASP  61           H        ASP  61  16.319  -5.516  -7.864
  511    HA   ASP  61           HA       ASP  61  18.571  -3.855  -8.064
  512   1HB   ASP  61          1HB       ASP  61  18.059  -6.582  -9.285
  513   2HB   ASP  61          2HB       ASP  61  19.641  -5.803  -9.279
  514    H    GLU  62           H        GLU  62  16.113  -4.503 -10.414
  515    HA   GLU  62           HA       GLU  62  17.749  -3.255 -12.581
  516   1HB   GLU  62          1HB       GLU  62  15.165  -4.786 -12.560
  517   2HB   GLU  62          2HB       GLU  62  15.774  -3.978 -13.998
  518   1HG   GLU  62          1HG       GLU  62  17.376  -6.030 -12.452
  519   2HG   GLU  62          2HG       GLU  62  16.373  -6.444 -13.842
  520    H    ASP  63           H        ASP  63  16.904  -1.696 -10.553
  521    HA   ASP  63           HA       ASP  63  14.550  -0.233 -10.565
  522   1HB   ASP  63          1HB       ASP  63  16.630   0.192  -9.196
  523   2HB   ASP  63          2HB       ASP  63  17.258   1.090 -10.577
  524    H    GLY  64           H        GLY  64  17.204  -0.093 -12.886
  525   1HA   GLY  64          1HA       GLY  64  17.441   0.941 -14.955
  526   2HA   GLY  64          2HA       GLY  64  15.727   0.551 -15.134
  527    H    ASP  65           H        ASP  65  15.533   2.568 -12.605
  528    HA   ASP  65           HA       ASP  65  15.293   4.975 -14.363
  529   1HB   ASP  65          1HB       ASP  65  13.794   5.822 -12.518
  530   2HB   ASP  65          2HB       ASP  65  13.209   4.377 -13.343
  531    H    GLY  66           H        GLY  66  16.848   3.953 -11.232
  532   1HA   GLY  66          1HA       GLY  66  18.897   5.040 -10.551
  533   2HA   GLY  66          2HA       GLY  66  18.329   6.521 -11.319
  534    H    GLU  67           H        GLU  67  15.566   6.037 -10.139
  535    HA   GLU  67           HA       GLU  67  16.086   6.293  -7.238
  536   1HB   GLU  67          1HB       GLU  67  14.930   8.517  -8.941
  537   2HB   GLU  67          2HB       GLU  67  14.731   8.456  -7.191
  538   1HG   GLU  67          1HG       GLU  67  17.248   8.307  -6.998
  539   2HG   GLU  67          2HG       GLU  67  17.333   8.622  -8.732
  540    H    CYS  68           H        CYS  68  14.426   5.330  -6.109
  541    HA   CYS  68           HA       CYS  68  11.885   4.740  -7.584
  542   1HB   CYS  68          1HB       CYS  68  12.693   3.445  -4.980
  543   2HB   CYS  68          2HB       CYS  68  11.644   2.821  -6.252
  544    HG   CYS  68           HG       CYS  68  14.754   2.858  -6.367
  545    H    ASP  69           H        ASP  69  10.081   5.833  -6.945
  546    HA   ASP  69           HA       ASP  69  10.243   7.661  -4.655
  547   1HB   ASP  69          1HB       ASP  69   9.111   8.171  -6.892
  548   2HB   ASP  69          2HB       ASP  69   7.810   7.104  -6.362
  549    H    PHE  70           H        PHE  70   7.820   7.707  -3.500
  550    HA   PHE  70           HA       PHE  70   7.813   5.289  -1.872
  551   1HB   PHE  70          1HB       PHE  70   7.281   7.568  -0.956
  552   2HB   PHE  70          2HB       PHE  70   5.816   7.582  -1.935
  553    HD1  PHE  70           HD1      PHE  70   4.066   5.763  -1.552
  554    HD2  PHE  70           HD2      PHE  70   7.340   6.460   1.138
  555    HE1  PHE  70           HE1      PHE  70   2.859   4.535   0.239
  556    HE2  PHE  70           HE2      PHE  70   6.139   5.231   2.924
  557    HZ   PHE  70           HZ       PHE  70   3.899   4.268   2.474
  558    H    GLN  71           H        GLN  71   6.036   6.474  -4.632
  559    HA   GLN  71           HA       GLN  71   3.766   4.716  -4.418
  560   1HB   GLN  71          1HB       GLN  71   5.103   5.909  -6.868
  561   2HB   GLN  71          2HB       GLN  71   3.525   5.122  -6.862
  562   1HG   GLN  71          1HG       GLN  71   2.753   6.797  -5.167
  563   2HG   GLN  71          2HG       GLN  71   4.300   7.628  -5.343
  564   1HE2  GLN  71          2HE2      GLN  71   2.068   6.157  -7.775
  565   2HE2  GLN  71          1HE2      GLN  71   1.942   7.562  -8.720
  566    H    GLU  72           H        GLU  72   6.947   4.389  -5.994
  567    HA   GLU  72           HA       GLU  72   6.409   1.758  -7.056
  568   1HB   GLU  72          1HB       GLU  72   8.991   3.230  -6.456
  569   2HB   GLU  72          2HB       GLU  72   8.945   1.636  -7.209
  570   1HG   GLU  72          1HG       GLU  72   7.520   2.557  -9.025
  571   2HG   GLU  72          2HG       GLU  72   7.646   4.155  -8.289
  572    H    PHE  73           H        PHE  73   7.329   2.948  -3.943
  573    HA   PHE  73           HA       PHE  73   8.239   0.329  -2.908
  574   1HB   PHE  73          1HB       PHE  73   9.169   2.324  -1.851
  575   2HB   PHE  73          2HB       PHE  73   7.557   2.983  -1.591
  576    HD1  PHE  73           HD1      PHE  73   9.289  -0.292  -0.930
  577    HD2  PHE  73           HD2      PHE  73   6.835   2.871   0.629
  578    HE1  PHE  73           HE1      PHE  73   9.190  -1.448   1.260
  579    HE2  PHE  73           HE2      PHE  73   6.738   1.715   2.819
  580    HZ   PHE  73           HZ       PHE  73   7.915  -0.444   3.135
  581    H    MET  74           H        MET  74   5.222   2.207  -2.842
  582    HA   MET  74           HA       MET  74   3.946   0.236  -1.140
  583   1HB   MET  74          1HB       MET  74   3.150   2.655  -1.606
  584   2HB   MET  74          2HB       MET  74   2.485   2.007  -3.106
  585   1HG   MET  74          1HG       MET  74   0.727   1.929  -1.459
  586   2HG   MET  74          2HG       MET  74   1.275   0.274  -1.717
  587   1HE   MET  74          1HE       MET  74   2.339  -1.170  -0.214
  588   2HE   MET  74          2HE       MET  74   2.280  -0.999   1.537
  589   3HE   MET  74          3HE       MET  74   0.786  -0.983   0.591
  590    H    ALA  75           H        ALA  75   4.532   0.448  -4.640
  591    HA   ALA  75           HA       ALA  75   2.644  -1.715  -5.268
  592   1HB   ALA  75          1HB       ALA  75   4.870  -0.342  -6.796
  593   2HB   ALA  75          2HB       ALA  75   3.878  -1.638  -7.465
  594   3HB   ALA  75          3HB       ALA  75   3.134  -0.107  -7.002
  595    H    PHE  76           H        PHE  76   6.217  -1.474  -4.917
  596    HA   PHE  76           HA       PHE  76   6.579  -4.274  -5.468
  597   1HB   PHE  76          1HB       PHE  76   8.295  -2.159  -4.170
  598   2HB   PHE  76          2HB       PHE  76   8.801  -3.846  -4.109
  599    HD1  PHE  76           HD1      PHE  76   8.392  -5.089  -6.557
  600    HD2  PHE  76           HD2      PHE  76   9.252  -0.925  -5.913
  601    HE1  PHE  76           HE1      PHE  76   9.251  -4.903  -8.867
  602    HE2  PHE  76           HE2      PHE  76  10.113  -0.748  -8.227
  603    HZ   PHE  76           HZ       PHE  76  10.114  -2.736  -9.704
  604    H    VAL  77           H        VAL  77   5.857  -2.460  -2.550
  605    HA   VAL  77           HA       VAL  77   6.387  -4.542  -0.650
  606    HB   VAL  77           HB       VAL  77   4.547  -2.140  -0.648
  607   1HG1  VAL  77          1HG1      VAL  77   4.864  -4.266   1.482
  608   2HG1  VAL  77          2HG1      VAL  77   4.311  -2.632   1.855
  609   3HG1  VAL  77          3HG1      VAL  77   3.369  -3.657   0.772
  610   1HG2  VAL  77          1HG2      VAL  77   7.139  -2.059  -0.412
  611   2HG2  VAL  77          2HG2      VAL  77   6.167  -1.168   0.757
  612   3HG2  VAL  77          3HG2      VAL  77   6.865  -2.727   1.196
  613    H    SER  78           H        SER  78   3.593  -3.821  -2.701
  614    HA   SER  78           HA       SER  78   1.837  -5.752  -1.467
  615   1HB   SER  78          1HB       SER  78   0.723  -4.140  -2.769
  616   2HB   SER  78          2HB       SER  78   1.865  -4.292  -4.102
  617    HG   SER  78           HG       SER  78   0.513  -5.686  -4.886
  618    H    MET  79           H        MET  79   3.764  -5.860  -4.491
  619    HA   MET  79           HA       MET  79   3.192  -8.452  -5.310
  620   1HB   MET  79          1HB       MET  79   5.790  -6.911  -5.421
  621   2HB   MET  79          2HB       MET  79   5.561  -8.460  -6.233
  622   1HG   MET  79          1HG       MET  79   3.615  -7.513  -7.451
  623   2HG   MET  79          2HG       MET  79   3.908  -5.957  -6.675
  624   1HE   MET  79          1HE       MET  79   5.491  -8.807  -8.775
  625   2HE   MET  79          2HE       MET  79   4.330  -7.901  -9.742
  626   3HE   MET  79          3HE       MET  79   6.046  -7.890 -10.173
  627    H    VAL  80           H        VAL  80   5.496  -7.464  -2.788
  628    HA   VAL  80           HA       VAL  80   6.490 -10.165  -2.377
  629    HB   VAL  80           HB       VAL  80   6.604  -7.731  -0.566
  630   1HG1  VAL  80          1HG1      VAL  80   7.948 -10.439  -0.469
  631   2HG1  VAL  80          2HG1      VAL  80   8.592  -9.036   0.384
  632   3HG1  VAL  80          3HG1      VAL  80   6.991  -9.658   0.790
  633   1HG2  VAL  80          1HG2      VAL  80   8.556  -8.891  -2.580
  634   2HG2  VAL  80          2HG2      VAL  80   7.752  -7.324  -2.672
  635   3HG2  VAL  80          3HG2      VAL  80   8.965  -7.621  -1.425
  636    H    THR  81           H        THR  81   4.122  -8.101  -0.664
  637    HA   THR  81           HA       THR  81   3.473 -10.137   1.285
  638    HB   THR  81           HB       THR  81   1.640  -7.907   0.376
  639    HG1  THR  81           HG1      THR  81   2.763  -6.777   2.147
  640   1HG2  THR  81          1HG2      THR  81   2.057  -9.358   3.003
  641   2HG2  THR  81          2HG2      THR  81   0.964  -7.993   2.774
  642   3HG2  THR  81          3HG2      THR  81   0.666  -9.513   1.931
  643    H    THR  82           H        THR  82   2.070  -9.137  -1.820
  644    HA   THR  82           HA       THR  82  -0.090 -11.072  -1.712
  645    HB   THR  82           HB       THR  82  -0.364 -10.484  -4.133
  646    HG1  THR  82           HG1      THR  82   1.882 -10.104  -4.494
  647   1HG2  THR  82          1HG2      THR  82  -0.087  -8.299  -2.066
  648   2HG2  THR  82          2HG2      THR  82  -0.737  -7.991  -3.676
  649   3HG2  THR  82          3HG2      THR  82  -1.558  -9.117  -2.595
  650    H    ALA  83           H        ALA  83   3.254 -11.194  -2.679
  651    HA   ALA  83           HA       ALA  83   3.160 -13.344  -4.540
  652   1HB   ALA  83          1HB       ALA  83   5.233 -12.345  -2.602
  653   2HB   ALA  83          2HB       ALA  83   5.511 -13.867  -3.450
  654   3HB   ALA  83          3HB       ALA  83   5.283 -12.375  -4.364
  655    H    CYS  84           H        CYS  84   2.669 -13.246  -1.109
  656    HA   CYS  84           HA       CYS  84   3.150 -16.062  -0.615
  657   1HB   CYS  84          1HB       CYS  84   3.211 -14.461   1.230
  658   2HB   CYS  84          2HB       CYS  84   1.531 -14.015   0.931
  659    HG   CYS  84           HG       CYS  84   1.570 -16.953   1.385
  660    H    HIS  85           H        HIS  85   1.711 -17.761  -0.731
  661    HA   HIS  85           HA       HIS  85  -0.417 -17.805  -2.515
  662   1HB   HIS  85          1HB       HIS  85  -1.218 -19.820  -1.293
  663   2HB   HIS  85          2HB       HIS  85   0.528 -19.846  -1.548
  664    HD1  HIS  85           HD1      HIS  85  -1.941 -20.216   1.061
  665    HD2  HIS  85           HD2      HIS  85   1.956 -18.746   0.887
  666    HE1  HIS  85           HE1      HIS  85  -1.083 -20.179   3.443
  667    H    GLU  86           H        GLU  86  -1.742 -15.925  -2.278
  668    HA   GLU  86           HA       GLU  86  -3.483 -14.624  -1.375
  669   1HB   GLU  86          1HB       GLU  86  -4.194 -17.417  -0.447
  670   2HB   GLU  86          2HB       GLU  86  -5.268 -16.033  -0.238
  671   1HG   GLU  86          1HG       GLU  86  -5.404 -15.679  -2.615
  672   2HG   GLU  86          2HG       GLU  86  -4.130 -16.861  -2.919
  673    H    PHE  87           H        PHE  87  -2.512 -13.262   0.153
  674    HA   PHE  87           HA       PHE  87  -1.468 -14.086   2.660
  675   1HB   PHE  87          1HB       PHE  87  -1.861 -11.681   3.351
  676   2HB   PHE  87          2HB       PHE  87  -0.935 -11.883   1.865
  677    HD1  PHE  87           HD1      PHE  87  -2.001 -11.491  -0.345
  678    HD2  PHE  87           HD2      PHE  87  -4.063 -10.713   3.340
  679    HE1  PHE  87           HE1      PHE  87  -3.668 -10.121  -1.568
  680    HE2  PHE  87           HE2      PHE  87  -5.728  -9.340   2.119
  681    HZ   PHE  87           HZ       PHE  87  -5.529  -9.043  -0.334
  682    H    PHE  88           H        PHE  88  -4.752 -13.636   1.599
  683    HA   PHE  88           HA       PHE  88  -6.102 -13.186   4.035
  684   1HB   PHE  88          1HB       PHE  88  -6.984 -15.114   1.867
  685   2HB   PHE  88          2HB       PHE  88  -8.019 -14.289   3.031
  686    HD1  PHE  88           HD1      PHE  88  -7.813 -11.649   3.057
  687    HD2  PHE  88           HD2      PHE  88  -6.694 -14.152  -0.252
  688    HE1  PHE  88           HE1      PHE  88  -8.028  -9.714   1.519
  689    HE2  PHE  88           HE2      PHE  88  -6.911 -12.218  -1.788
  690    HZ   PHE  88           HZ       PHE  88  -7.581 -10.001  -0.904
  691    H    GLU  89           H        GLU  89  -4.816 -16.200   2.695
  692    HA   GLU  89           HA       GLU  89  -5.739 -17.770   4.987
  693   1HB   GLU  89          1HB       GLU  89  -3.897 -18.421   2.669
  694   2HB   GLU  89          2HB       GLU  89  -4.370 -19.586   3.906
  695   1HG   GLU  89          1HG       GLU  89  -6.759 -19.190   3.328
  696   2HG   GLU  89          2HG       GLU  89  -6.243 -18.102   2.038
  697    H    HIS  90           H        HIS  90  -4.481 -15.964   6.320
  698    HA   HIS  90           HA       HIS  90  -1.615 -16.161   6.479
  699   1HB   HIS  90          1HB       HIS  90  -3.097 -14.279   7.381
  700   2HB   HIS  90          2HB       HIS  90  -3.458 -15.348   8.737
  701    HD1  HIS  90           HD1      HIS  90  -1.843 -15.267  10.637
  702    HD2  HIS  90           HD2      HIS  90  -0.129 -13.871   7.103
  703    HE1  HIS  90           HE1      HIS  90   0.475 -14.446  11.241
  704    H    GLU  91           H        GLU  91  -1.699 -18.648   6.400
  705    HA   GLU  91           HA       GLU  91  -2.505 -20.017   8.847
  706   1HB   GLU  91          1HB       GLU  91  -0.896 -20.914   6.440
  707   2HB   GLU  91          2HB       GLU  91  -1.349 -21.980   7.771
  708   1HG   GLU  91          1HG       GLU  91  -3.351 -20.383   6.151
  709   2HG   GLU  91          2HG       GLU  91  -2.927 -22.059   5.800
  710   1H    MET   0          1H        MET   0   7.051  -7.398  13.290
  711   2H    MET   0          2H        MET   0   6.823  -8.997  13.809
  712   3H    MET   0          3H        MET   0   5.545  -7.881  13.913
  713    HA   MET   0           HA       MET   0   6.280  -7.938  16.078
  714   1HB   MET   0          1HB       MET   0   8.272  -9.361  15.491
  715   2HB   MET   0          2HB       MET   0   9.125  -7.891  15.023
  716   1HG   MET   0          1HG       MET   0   7.874  -8.139  17.760
  717   2HG   MET   0          2HG       MET   0   9.479  -8.790  17.434
  718   1HE   MET   0          1HE       MET   0  10.835  -7.448  18.958
  719   2HE   MET   0          2HE       MET   0  10.656  -5.714  19.261
  720   3HE   MET   0          3HE       MET   0   9.345  -6.821  19.658
  721    H    SER   1           H        SER   1   7.918  -6.013  13.588
  722    HA   SER   1           HA       SER   1   8.258  -3.706  15.339
  723   1HB   SER   1          1HB       SER   1   9.164  -2.611  13.447
  724   2HB   SER   1          2HB       SER   1   9.613  -4.297  13.209
  725    HG   SER   1           HG       SER   1   8.632  -4.006  11.362
  726    H    GLU   2           H        GLU   2   7.146  -1.589  14.815
  727    HA   GLU   2           HA       GLU   2   4.350  -1.790  15.011
  728   1HB   GLU   2          1HB       GLU   2   5.811   0.263  15.442
  729   2HB   GLU   2          2HB       GLU   2   5.767   0.541  13.700
  730   1HG   GLU   2          1HG       GLU   2   3.217   0.409  13.891
  731   2HG   GLU   2          2HG       GLU   2   3.446   0.525  15.637
  732    H    LEU   3           H        LEU   3   6.385  -1.555  12.123
  733    HA   LEU   3           HA       LEU   3   4.272  -1.135  10.250
  734   1HB   LEU   3          1HB       LEU   3   6.803  -0.921   9.864
  735   2HB   LEU   3          2HB       LEU   3   6.807  -2.669   9.667
  736    HG   LEU   3           HG       LEU   3   4.919  -2.300   7.934
  737   1HD1  LEU   3          1HD1      LEU   3   5.947   0.521   8.312
  738   2HD1  LEU   3          2HD1      LEU   3   5.262  -0.001   6.776
  739   3HD1  LEU   3          3HD1      LEU   3   4.279  -0.038   8.233
  740   1HD2  LEU   3          1HD2      LEU   3   7.787  -1.435   7.491
  741   2HD2  LEU   3          2HD2      LEU   3   7.085  -3.027   7.203
  742   3HD2  LEU   3          3HD2      LEU   3   6.645  -1.668   6.168
  743    H    GLU   4           H        GLU   4   5.940  -4.193  11.152
  744    HA   GLU   4           HA       GLU   4   4.347  -5.906   9.582
  745   1HB   GLU   4          1HB       GLU   4   5.529  -6.447  12.326
  746   2HB   GLU   4          2HB       GLU   4   4.968  -7.680  11.196
  747   1HG   GLU   4          1HG       GLU   4   6.643  -7.049   9.570
  748   2HG   GLU   4          2HG       GLU   4   7.120  -5.653  10.536
  749    H    LYS   5           H        LYS   5   3.857  -4.805  12.918
  750    HA   LYS   5           HA       LYS   5   1.497  -6.130  13.615
  751   1HB   LYS   5          1HB       LYS   5   2.408  -3.310  14.192
  752   2HB   LYS   5          2HB       LYS   5   0.996  -4.037  14.952
  753   1HG   LYS   5          1HG       LYS   5   3.648  -5.480  15.017
  754   2HG   LYS   5          2HG       LYS   5   3.330  -4.180  16.162
  755   1HD   LYS   5          1HD       LYS   5   1.193  -5.396  16.803
  756   2HD   LYS   5          2HD       LYS   5   1.762  -6.753  15.831
  757   1HE   LYS   5          1HE       LYS   5   3.800  -6.898  17.194
  758   2HE   LYS   5          2HE       LYS   5   3.268  -5.517  18.153
  759   1HZ   LYS   5          1HZ       LYS   5   1.222  -6.856  18.651
  760   2HZ   LYS   5          2HZ       LYS   5   2.013  -8.193  17.972
  761   3HZ   LYS   5          3HZ       LYS   5   2.660  -7.434  19.347
  762    H    ALA   6           H        ALA   6   1.885  -3.120  11.767
  763    HA   ALA   6           HA       ALA   6  -0.980  -2.742  11.367
  764   1HB   ALA   6          1HB       ALA   6   1.541  -1.364  10.496
  765   2HB   ALA   6          2HB       ALA   6   0.048  -1.013   9.626
  766   3HB   ALA   6          3HB       ALA   6   0.153  -0.703  11.358
  767    H    MET   7           H        MET   7   1.622  -4.139   9.336
  768    HA   MET   7           HA       MET   7   0.039  -4.200   6.954
  769   1HB   MET   7          1HB       MET   7   2.163  -6.142   7.924
  770   2HB   MET   7          2HB       MET   7   1.461  -6.181   6.309
  771   1HG   MET   7          1HG       MET   7   2.930  -3.814   7.511
  772   2HG   MET   7          2HG       MET   7   3.619  -4.949   6.354
  773   1HE   MET   7          1HE       MET   7   2.604  -5.598   4.314
  774   2HE   MET   7          2HE       MET   7   0.876  -5.281   4.171
  775   3HE   MET   7          3HE       MET   7   2.023  -4.445   3.115
  776    H    VAL   8           H        VAL   8   0.412  -6.608   9.560
  777    HA   VAL   8           HA       VAL   8  -1.540  -8.444   8.550
  778    HB   VAL   8           HB       VAL   8  -0.876  -7.931  11.462
  779   1HG1  VAL   8          1HG1      VAL   8  -2.808  -9.428  10.961
  780   2HG1  VAL   8          2HG1      VAL   8  -1.742 -10.435   9.981
  781   3HG1  VAL   8          3HG1      VAL   8  -1.470 -10.292  11.718
  782   1HG2  VAL   8          1HG2      VAL   8   1.183  -8.213  10.102
  783   2HG2  VAL   8          2HG2      VAL   8   0.916  -9.594  11.165
  784   3HG2  VAL   8          3HG2      VAL   8   0.533  -9.715   9.448
  785    H    ALA   9           H        ALA   9  -1.773  -5.538  10.558
  786    HA   ALA   9           HA       ALA   9  -4.488  -5.818  11.374
  787   1HB   ALA   9          1HB       ALA   9  -2.767  -4.073  12.136
  788   2HB   ALA   9          2HB       ALA   9  -3.174  -3.188  10.666
  789   3HB   ALA   9          3HB       ALA   9  -4.413  -3.492  11.884
  790    H    LEU  10           H        LEU  10  -3.083  -4.177   8.516
  791    HA   LEU  10           HA       LEU  10  -5.347  -3.155   7.301
  792   1HB   LEU  10          1HB       LEU  10  -2.826  -4.362   6.255
  793   2HB   LEU  10          2HB       LEU  10  -4.125  -4.169   5.085
  794    HG   LEU  10           HG       LEU  10  -4.308  -1.750   5.817
  795   1HD1  LEU  10          1HD1      LEU  10  -3.124  -2.196   8.028
  796   2HD1  LEU  10          2HD1      LEU  10  -1.620  -2.270   7.109
  797   3HD1  LEU  10          3HD1      LEU  10  -2.562  -0.779   7.142
  798   1HD2  LEU  10          1HD2      LEU  10  -1.652  -2.706   4.705
  799   2HD2  LEU  10          2HD2      LEU  10  -3.108  -2.355   3.773
  800   3HD2  LEU  10          3HD2      LEU  10  -2.254  -1.051   4.597
  801    H    ILE  11           H        ILE  11  -4.321  -6.573   7.372
  802    HA   ILE  11           HA       ILE  11  -6.434  -7.516   5.649
  803    HB   ILE  11           HB       ILE  11  -4.702  -8.884   7.726
  804   1HG1  ILE  11          1HG1      ILE  11  -3.894 -10.073   5.644
  805   2HG1  ILE  11          2HG1      ILE  11  -4.894  -8.974   4.697
  806   1HG2  ILE  11          1HG2      ILE  11  -6.985 -10.008   6.097
  807   2HG2  ILE  11          2HG2      ILE  11  -5.682 -11.028   6.706
  808   3HG2  ILE  11          3HG2      ILE  11  -6.715 -10.150   7.833
  809   1HD1  ILE  11          1HD1      ILE  11  -2.858  -7.944   6.673
  810   2HD1  ILE  11          2HD1      ILE  11  -2.416  -8.336   5.014
  811   3HD1  ILE  11          3HD1      ILE  11  -3.614  -7.083   5.332
  812    H    ASP  12           H        ASP  12  -6.085  -7.024   9.130
  813    HA   ASP  12           HA       ASP  12  -8.401  -8.197  10.172
  814   1HB   ASP  12          1HB       ASP  12  -6.571  -6.872  11.384
  815   2HB   ASP  12          2HB       ASP  12  -7.501  -5.430  10.977
  816    H    VAL  13           H        VAL  13  -8.062  -4.845   8.964
  817    HA   VAL  13           HA       VAL  13 -10.948  -4.427   9.000
  818    HB   VAL  13           HB       VAL  13  -8.638  -2.786   7.907
  819   1HG1  VAL  13          1HG1      VAL  13 -11.613  -2.223   7.996
  820   2HG1  VAL  13          2HG1      VAL  13 -10.411  -0.938   7.874
  821   3HG1  VAL  13          3HG1      VAL  13 -10.537  -2.152   6.600
  822   1HG2  VAL  13          1HG2      VAL  13  -8.983  -3.141  10.440
  823   2HG2  VAL  13          2HG2      VAL  13  -8.877  -1.475   9.878
  824   3HG2  VAL  13          3HG2      VAL  13 -10.449  -2.178  10.255
  825    H    PHE  14           H        PHE  14  -8.601  -5.234   6.442
  826    HA   PHE  14           HA       PHE  14 -10.466  -4.745   4.332
  827   1HB   PHE  14          1HB       PHE  14  -8.019  -5.104   3.948
  828   2HB   PHE  14          2HB       PHE  14  -8.242  -6.811   4.339
  829    HD1  PHE  14           HD1      PHE  14  -9.580  -8.282   2.874
  830    HD2  PHE  14           HD2      PHE  14  -8.837  -4.174   1.859
  831    HE1  PHE  14           HE1      PHE  14 -10.326  -8.721   0.548
  832    HE2  PHE  14           HE2      PHE  14  -9.584  -4.613  -0.464
  833    HZ   PHE  14           HZ       PHE  14 -10.328  -6.887  -1.121
  834    H    HIS  15           H        HIS  15  -9.843  -7.524   6.409
  835    HA   HIS  15           HA       HIS  15 -11.710  -9.264   4.986
  836   1HB   HIS  15          1HB       HIS  15  -9.694 -10.043   6.340
  837   2HB   HIS  15          2HB       HIS  15 -10.625  -9.647   7.785
  838    HD1  HIS  15           HD1      HIS  15 -11.440 -11.514   4.543
  839    HD2  HIS  15           HD2      HIS  15 -11.882 -11.927   8.668
  840    HE1  HIS  15           HE1      HIS  15 -12.663 -13.701   4.918
  841    H    GLN  16           H        GLN  16 -11.808  -7.082   7.734
  842    HA   GLN  16           HA       GLN  16 -14.150  -7.968   9.015
  843   1HB   GLN  16          1HB       GLN  16 -12.621  -6.102   9.782
  844   2HB   GLN  16          2HB       GLN  16 -13.398  -5.062   8.589
  845   1HG   GLN  16          1HG       GLN  16 -15.512  -5.216   9.676
  846   2HG   GLN  16          2HG       GLN  16 -14.983  -6.567  10.679
  847   1HE2  GLN  16          2HE2      GLN  16 -14.304  -3.082  10.093
  848   2HE2  GLN  16          1HE2      GLN  16 -13.782  -2.764  11.676
  849    H    TYR  17           H        TYR  17 -13.865  -5.721   6.245
  850    HA   TYR  17           HA       TYR  17 -16.728  -5.390   5.993
  851   1HB   TYR  17          1HB       TYR  17 -14.373  -4.821   4.184
  852   2HB   TYR  17          2HB       TYR  17 -16.030  -4.583   3.628
  853    HD1  TYR  17           HD1      TYR  17 -13.803  -3.757   6.535
  854    HD2  TYR  17           HD2      TYR  17 -17.075  -2.523   4.039
  855    HE1  TYR  17           HE1      TYR  17 -13.876  -1.575   7.709
  856    HE2  TYR  17           HE2      TYR  17 -17.147  -0.341   5.213
  857    HH   TYR  17           HH       TYR  17 -16.470   0.568   7.440
  858    H    SER  18           H        SER  18 -14.313  -7.361   4.257
  859    HA   SER  18           HA       SER  18 -16.517  -8.849   2.916
  860   1HB   SER  18          1HB       SER  18 -14.547  -9.928   1.700
  861   2HB   SER  18          2HB       SER  18 -14.792  -8.210   1.399
  862    HG   SER  18           HG       SER  18 -12.858  -7.935   2.145
  863    H    GLY  19           H        GLY  19 -16.783  -9.562   5.447
  864   1HA   GLY  19          1HA       GLY  19 -15.273 -12.138   5.753
  865   2HA   GLY  19          2HA       GLY  19 -15.788 -11.161   7.133
  866    H    ARG  20           H        ARG  20 -18.257 -10.562   5.285
  867    HA   ARG  20           HA       ARG  20 -20.078 -12.493   6.493
  868   1HB   ARG  20          1HB       ARG  20 -20.482 -10.726   4.055
  869   2HB   ARG  20          2HB       ARG  20 -21.747 -11.508   5.004
  870   1HG   ARG  20          1HG       ARG  20 -21.271 -10.144   6.921
  871   2HG   ARG  20          2HG       ARG  20 -19.793  -9.521   6.187
  872   1HD   ARG  20          1HD       ARG  20 -21.088  -8.388   4.453
  873   2HD   ARG  20          2HD       ARG  20 -22.583  -9.074   5.088
  874    HE   ARG  20           HE       ARG  20 -21.196  -7.590   7.136
  875   1HH1  ARG  20          1HH1      ARG  20 -22.034  -6.550   4.081
  876   2HH1  ARG  20          2HH1      ARG  20 -23.178  -5.356   4.595
  877   1HH2  ARG  20          1HH2      ARG  20 -23.145  -6.372   7.911
  878   2HH2  ARG  20          2HH2      ARG  20 -23.807  -5.255   6.764
  879    H    GLU  21           H        GLU  21 -18.257 -12.451   3.470
  880    HA   GLU  21           HA       GLU  21 -19.006 -15.299   3.218
  881   1HB   GLU  21          1HB       GLU  21 -19.573 -13.238   1.064
  882   2HB   GLU  21          2HB       GLU  21 -19.518 -14.972   0.749
  883   1HG   GLU  21          1HG       GLU  21 -21.265 -15.281   2.536
  884   2HG   GLU  21          2HG       GLU  21 -21.399 -13.525   2.634
  885    H    GLY  22           H        GLY  22 -17.168 -12.583   1.778
  886   1HA   GLY  22          1HA       GLY  22 -15.060 -12.606   0.729
  887   2HA   GLY  22          2HA       GLY  22 -14.632 -13.694   2.047
  888    H    ASP  23           H        ASP  23 -17.175 -14.826   0.052
  889    HA   ASP  23           HA       ASP  23 -15.953 -17.229  -0.701
  890   1HB   ASP  23          1HB       ASP  23 -18.383 -16.618  -1.058
  891   2HB   ASP  23          2HB       ASP  23 -17.878 -15.680  -2.464
  892    H    LYS  24           H        LYS  24 -16.246 -14.331  -2.795
  893    HA   LYS  24           HA       LYS  24 -14.004 -15.332  -4.454
  894   1HB   LYS  24          1HB       LYS  24 -15.421 -12.681  -4.809
  895   2HB   LYS  24          2HB       LYS  24 -14.615 -13.670  -6.028
  896   1HG   LYS  24          1HG       LYS  24 -16.366 -15.439  -5.642
  897   2HG   LYS  24          2HG       LYS  24 -17.216 -14.292  -4.606
  898   1HD   LYS  24          1HD       LYS  24 -17.203 -12.674  -6.559
  899   2HD   LYS  24          2HD       LYS  24 -16.616 -14.003  -7.559
  900   1HE   LYS  24          1HE       LYS  24 -19.253 -13.812  -6.090
  901   2HE   LYS  24          2HE       LYS  24 -18.989 -14.002  -7.824
  902   1HZ   LYS  24          1HZ       LYS  24 -17.779 -16.146  -7.111
  903   2HZ   LYS  24          2HZ       LYS  24 -18.667 -15.983  -5.672
  904   3HZ   LYS  24          3HZ       LYS  24 -19.477 -16.134  -7.154
  905    H    HIS  25           H        HIS  25 -12.148 -13.859  -4.839
  906    HA   HIS  25           HA       HIS  25 -11.508 -12.168  -2.436
  907   1HB   HIS  25          1HB       HIS  25  -9.527 -13.396  -4.374
  908   2HB   HIS  25          2HB       HIS  25  -9.200 -12.705  -2.784
  909    HD1  HIS  25           HD1      HIS  25 -10.306 -15.819  -4.473
  910    HD2  HIS  25           HD2      HIS  25 -10.113 -14.358  -0.573
  911    HE1  HIS  25           HE1      HIS  25 -10.640 -17.810  -2.944
  912    H    LYS  26           H        LYS  26 -13.074 -11.098  -4.423
  913    HA   LYS  26           HA       LYS  26 -11.212  -9.174  -5.747
  914   1HB   LYS  26          1HB       LYS  26 -13.736 -10.322  -6.970
  915   2HB   LYS  26          2HB       LYS  26 -12.634  -9.171  -7.727
  916   1HG   LYS  26          1HG       LYS  26 -10.827 -10.814  -7.684
  917   2HG   LYS  26          2HG       LYS  26 -11.858 -11.960  -6.826
  918   1HD   LYS  26          1HD       LYS  26 -13.398 -12.039  -8.735
  919   2HD   LYS  26          2HD       LYS  26 -12.414 -10.852  -9.593
  920   1HE   LYS  26          1HE       LYS  26 -11.880 -13.129 -10.362
  921   2HE   LYS  26          2HE       LYS  26 -10.494 -12.411  -9.540
  922   1HZ   LYS  26          1HZ       LYS  26 -12.465 -14.236  -8.274
  923   2HZ   LYS  26          2HZ       LYS  26 -10.927 -14.699  -8.828
  924   3HZ   LYS  26          3HZ       LYS  26 -11.074 -13.598  -7.543
  925    H    LEU  27           H        LEU  27 -12.003  -7.030  -5.843
  926    HA   LEU  27           HA       LEU  27 -14.540  -6.492  -4.327
  927   1HB   LEU  27          1HB       LEU  27 -12.273  -5.883  -3.216
  928   2HB   LEU  27          2HB       LEU  27 -12.167  -4.623  -4.438
  929    HG   LEU  27           HG       LEU  27 -14.494  -3.871  -3.678
  930   1HD1  LEU  27          1HD1      LEU  27 -13.858  -5.933  -1.567
  931   2HD1  LEU  27          2HD1      LEU  27 -14.808  -4.511  -1.141
  932   3HD1  LEU  27          3HD1      LEU  27 -15.387  -5.614  -2.382
  933   1HD2  LEU  27          1HD2      LEU  27 -12.344  -2.728  -3.091
  934   2HD2  LEU  27          2HD2      LEU  27 -13.572  -2.559  -1.839
  935   3HD2  LEU  27          3HD2      LEU  27 -12.257  -3.715  -1.633
  936    H    LYS  28           H        LYS  28 -15.929  -4.955  -5.263
  937    HA   LYS  28           HA       LYS  28 -15.290  -4.240  -8.070
  938   1HB   LYS  28          1HB       LYS  28 -17.880  -3.707  -6.600
  939   2HB   LYS  28          2HB       LYS  28 -17.622  -3.814  -8.342
  940   1HG   LYS  28          1HG       LYS  28 -16.850  -6.242  -7.885
  941   2HG   LYS  28          2HG       LYS  28 -17.608  -6.042  -6.305
  942   1HD   LYS  28          1HD       LYS  28 -18.994  -5.637  -8.972
  943   2HD   LYS  28          2HD       LYS  28 -19.172  -7.054  -7.937
  944   1HE   LYS  28          1HE       LYS  28 -19.903  -5.432  -6.094
  945   2HE   LYS  28          2HE       LYS  28 -20.031  -4.213  -7.362
  946   1HZ   LYS  28          1HZ       LYS  28 -21.385  -6.116  -8.523
  947   2HZ   LYS  28          2HZ       LYS  28 -21.640  -6.618  -6.924
  948   3HZ   LYS  28          3HZ       LYS  28 -22.123  -5.064  -7.412
  949    H    LYS  29           H        LYS  29 -15.547  -2.028  -8.831
  950    HA   LYS  29           HA       LYS  29 -14.361  -0.042  -7.178
  951   1HB   LYS  29          1HB       LYS  29 -14.911   1.534  -8.920
  952   2HB   LYS  29          2HB       LYS  29 -14.398   0.026  -9.661
  953   1HG   LYS  29          1HG       LYS  29 -17.297   0.864  -9.288
  954   2HG   LYS  29          2HG       LYS  29 -16.383   1.029 -10.776
  955   1HD   LYS  29          1HD       LYS  29 -15.933  -1.538 -10.508
  956   2HD   LYS  29          2HD       LYS  29 -17.323  -1.494  -9.423
  957   1HE   LYS  29          1HE       LYS  29 -18.705  -0.511 -11.198
  958   2HE   LYS  29          2HE       LYS  29 -17.318  -0.505 -12.289
  959   1HZ   LYS  29          1HZ       LYS  29 -18.053  -3.029 -11.002
  960   2HZ   LYS  29          2HZ       LYS  29 -19.032  -2.473 -12.270
  961   3HZ   LYS  29          3HZ       LYS  29 -17.377  -2.750 -12.535
  962    H    SER  30           H        SER  30 -17.760  -0.756  -7.866
  963    HA   SER  30           HA       SER  30 -18.926   1.507  -6.610
  964   1HB   SER  30          1HB       SER  30 -20.944   0.032  -6.383
  965   2HB   SER  30          2HB       SER  30 -20.259   0.064  -8.005
  966    HG   SER  30           HG       SER  30 -20.303  -2.036  -7.711
  967    H    GLU  31           H        GLU  31 -18.049  -1.670  -5.254
  968    HA   GLU  31           HA       GLU  31 -19.107  -0.998  -2.652
  969   1HB   GLU  31          1HB       GLU  31 -18.722  -3.360  -3.582
  970   2HB   GLU  31          2HB       GLU  31 -17.020  -3.129  -3.180
  971   1HG   GLU  31          1HG       GLU  31 -17.622  -2.697  -0.832
  972   2HG   GLU  31          2HG       GLU  31 -19.329  -2.904  -1.226
  973    H    LEU  32           H        LEU  32 -16.000  -0.808  -4.251
  974    HA   LEU  32           HA       LEU  32 -14.369  -0.197  -1.970
  975   1HB   LEU  32          1HB       LEU  32 -13.311  -0.837  -4.057
  976   2HB   LEU  32          2HB       LEU  32 -14.115   0.467  -4.920
  977    HG   LEU  32           HG       LEU  32 -12.817   2.138  -3.706
  978   1HD1  LEU  32          1HD1      LEU  32 -11.840  -0.274  -2.168
  979   2HD1  LEU  32          2HD1      LEU  32 -10.931   1.238  -2.205
  980   3HD1  LEU  32          3HD1      LEU  32 -12.555   1.206  -1.535
  981   1HD2  LEU  32          1HD2      LEU  32 -11.820   1.075  -5.718
  982   2HD2  LEU  32          2HD2      LEU  32 -10.589   1.582  -4.562
  983   3HD2  LEU  32          3HD2      LEU  32 -11.040  -0.119  -4.680
  984    H    LYS  33           H        LYS  33 -16.228   1.909  -4.214
  985    HA   LYS  33           HA       LYS  33 -15.262   4.331  -3.236
  986   1HB   LYS  33          1HB       LYS  33 -18.000   3.571  -4.274
  987   2HB   LYS  33          2HB       LYS  33 -17.611   5.231  -3.820
  988   1HG   LYS  33          1HG       LYS  33 -15.882   5.378  -5.464
  989   2HG   LYS  33          2HG       LYS  33 -15.914   3.639  -5.752
  990   1HD   LYS  33          1HD       LYS  33 -17.087   4.752  -7.570
  991   2HD   LYS  33          2HD       LYS  33 -18.259   3.866  -6.594
  992   1HE   LYS  33          1HE       LYS  33 -19.059   5.842  -5.558
  993   2HE   LYS  33          2HE       LYS  33 -17.656   6.780  -6.070
  994   1HZ   LYS  33          1HZ       LYS  33 -18.379   6.491  -8.374
  995   2HZ   LYS  33          2HZ       LYS  33 -19.764   5.665  -7.838
  996   3HZ   LYS  33          3HZ       LYS  33 -19.548   7.300  -7.442
  997    H    GLU  34           H        GLU  34 -18.220   2.627  -2.143
  998    HA   GLU  34           HA       GLU  34 -18.815   4.257   0.072
  999   1HB   GLU  34          1HB       GLU  34 -19.117   1.256  -0.254
 1000   2HB   GLU  34          2HB       GLU  34 -19.808   2.161   1.094
 1001   1HG   GLU  34          1HG       GLU  34 -21.096   3.547  -0.469
 1002   2HG   GLU  34          2HG       GLU  34 -20.379   2.694  -1.837
 1003    H    LEU  35           H        LEU  35 -16.451   1.622  -0.193
 1004    HA   LEU  35           HA       LEU  35 -15.692   1.635   2.597
 1005   1HB   LEU  35          1HB       LEU  35 -15.189  -0.245   1.032
 1006   2HB   LEU  35          2HB       LEU  35 -14.075   0.805   0.168
 1007    HG   LEU  35           HG       LEU  35 -12.775   1.094   2.296
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.896  -0.814   3.274
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.281  -0.867   3.979
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.230   0.612   4.070
 1011   1HD2  LEU  35          1HD2      LEU  35 -13.183  -1.657   1.108
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.918  -0.487   0.733
 1013   3HD2  LEU  35          3HD2      LEU  35 -11.914  -1.322   2.286
 1014    H    ILE  36           H        ILE  36 -14.508   3.441  -0.242
 1015    HA   ILE  36           HA       ILE  36 -12.260   4.688   1.034
 1016    HB   ILE  36           HB       ILE  36 -14.065   5.487  -1.255
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.132   4.707  -1.152
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.434   3.558  -1.454
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.793   6.991   0.048
 1020   2HG2  ILE  36          2HG2      ILE  36 -12.116   7.182  -1.674
 1021   3HG2  ILE  36          3HG2      ILE  36 -13.353   7.606  -0.492
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.210   6.046  -3.140
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.199   4.645  -3.490
 1024   3HD1  ILE  36          3HD1      ILE  36 -12.955   4.499  -3.536
 1025    H    ASN  37           H        ASN  37 -15.712   5.472   0.916
 1026    HA   ASN  37           HA       ASN  37 -15.565   8.073   2.037
 1027   1HB   ASN  37          1HB       ASN  37 -17.818   6.068   2.291
 1028   2HB   ASN  37          2HB       ASN  37 -17.949   7.817   2.480
 1029   1HD2  ASN  37          2HD2      ASN  37 -19.514   7.729   0.612
 1030   2HD2  ASN  37          1HD2      ASN  37 -18.905   7.646  -0.971
 1031    H    ASN  38           H        ASN  38 -15.646   4.901   3.623
 1032    HA   ASN  38           HA       ASN  38 -15.783   6.253   6.293
 1033   1HB   ASN  38          1HB       ASN  38 -17.460   4.506   5.852
 1034   2HB   ASN  38          2HB       ASN  38 -16.169   3.343   5.550
 1035   1HD2  ASN  38          2HD2      ASN  38 -15.829   2.046   7.351
 1036   2HD2  ASN  38          1HD2      ASN  38 -15.946   2.560   8.964
 1037    H    GLU  39           H        GLU  39 -13.349   5.308   4.282
 1038    HA   GLU  39           HA       GLU  39 -11.645   4.382   6.590
 1039   1HB   GLU  39          1HB       GLU  39 -11.553   3.567   3.679
 1040   2HB   GLU  39          2HB       GLU  39 -10.275   3.199   4.838
 1041   1HG   GLU  39          1HG       GLU  39 -13.162   2.456   5.340
 1042   2HG   GLU  39          2HG       GLU  39 -12.048   1.380   4.497
 1043    H    LEU  40           H        LEU  40 -11.885   6.517   3.798
 1044    HA   LEU  40           HA       LEU  40  -9.204   7.678   4.533
 1045   1HB   LEU  40          1HB       LEU  40 -10.652   7.911   1.879
 1046   2HB   LEU  40          2HB       LEU  40  -9.018   8.460   2.245
 1047    HG   LEU  40           HG       LEU  40  -9.994   5.588   2.182
 1048   1HD1  LEU  40          1HD1      LEU  40  -9.468   6.861   0.010
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.794   6.883   0.561
 1050   3HD1  LEU  40          3HD1      LEU  40  -8.605   5.345   0.264
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.428   6.835   3.178
 1052   2HD2  LEU  40          2HD2      LEU  40  -8.407   5.575   3.927
 1053   3HD2  LEU  40          3HD2      LEU  40  -7.424   5.200   2.515
 1054    H    SER  41           H        SER  41 -11.830   8.271   5.759
 1055    HA   SER  41           HA       SER  41 -12.731  10.830   4.733
 1056   1HB   SER  41          1HB       SER  41 -13.206   9.329   7.310
 1057   2HB   SER  41          2HB       SER  41 -13.869  10.937   7.036
 1058    HG   SER  41           HG       SER  41 -14.531   9.806   4.907
 1059    H    HIS  42           H        HIS  42 -10.246   9.822   7.008
 1060    HA   HIS  42           HA       HIS  42  -9.975  12.416   8.277
 1061   1HB   HIS  42          1HB       HIS  42  -9.176  10.359   9.369
 1062   2HB   HIS  42          2HB       HIS  42  -8.007  10.117   8.071
 1063    HD1  HIS  42           HD1      HIS  42  -6.521  12.555   7.697
 1064    HD2  HIS  42           HD2      HIS  42  -7.940  11.589  11.496
 1065    HE1  HIS  42           HE1      HIS  42  -5.131  13.889   9.342
 1066    H    PHE  43           H        PHE  43  -8.053  10.719   5.774
 1067    HA   PHE  43           HA       PHE  43  -6.291  12.930   5.299
 1068   1HB   PHE  43          1HB       PHE  43  -7.091  10.688   3.417
 1069   2HB   PHE  43          2HB       PHE  43  -5.686  11.738   3.231
 1070    HD1  PHE  43           HD1      PHE  43  -4.068  11.866   5.304
 1071    HD2  PHE  43           HD2      PHE  43  -6.846   8.667   4.594
 1072    HE1  PHE  43           HE1      PHE  43  -2.750  10.389   6.797
 1073    HE2  PHE  43           HE2      PHE  43  -5.527   7.191   6.088
 1074    HZ   PHE  43           HZ       PHE  43  -3.479   8.052   7.189
 1075    H    LEU  44           H        LEU  44  -9.506  12.176   4.168
 1076    HA   LEU  44           HA       LEU  44  -9.622  13.719   1.823
 1077   1HB   LEU  44          1HB       LEU  44 -11.459  12.370   3.498
 1078   2HB   LEU  44          2HB       LEU  44 -12.069  14.015   3.423
 1079    HG   LEU  44           HG       LEU  44 -13.114  12.844   1.638
 1080   1HD1  LEU  44          1HD1      LEU  44 -11.699  15.090   1.123
 1081   2HD1  LEU  44          2HD1      LEU  44 -10.939  14.004  -0.040
 1082   3HD1  LEU  44          3HD1      LEU  44 -12.679  14.273  -0.088
 1083   1HD2  LEU  44          1HD2      LEU  44 -10.383  11.646   1.210
 1084   2HD2  LEU  44          2HD2      LEU  44 -11.944  10.845   1.366
 1085   3HD2  LEU  44          3HD2      LEU  44 -11.536  11.693  -0.122
 1086    H    GLU  45           H        GLU  45  -9.344  14.768   5.122
 1087    HA   GLU  45           HA       GLU  45 -10.273  17.483   4.603
 1088   1HB   GLU  45          1HB       GLU  45  -8.836  16.153   6.904
 1089   2HB   GLU  45          2HB       GLU  45  -9.116  17.895   6.873
 1090   1HG   GLU  45          1HG       GLU  45 -11.339  15.877   6.488
 1091   2HG   GLU  45          2HG       GLU  45 -10.899  16.523   8.070
 1092    H    GLU  46           H        GLU  46  -7.125  15.869   4.878
 1093    HA   GLU  46           HA       GLU  46  -5.702  18.384   4.274
 1094   1HB   GLU  46          1HB       GLU  46  -4.808  15.549   4.827
 1095   2HB   GLU  46          2HB       GLU  46  -3.681  16.809   4.322
 1096   1HG   GLU  46          1HG       GLU  46  -4.212  18.158   6.251
 1097   2HG   GLU  46          2HG       GLU  46  -5.534  17.082   6.703
 1098    H    ILE  47           H        ILE  47  -7.196  18.184   2.152
 1099    HA   ILE  47           HA       ILE  47  -5.533  16.863   0.021
 1100    HB   ILE  47           HB       ILE  47  -8.510  17.452  -0.002
 1101   1HG1  ILE  47          1HG1      ILE  47  -8.033  15.588   1.492
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.737  14.962   0.005
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.668  16.125  -2.008
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.429  16.062  -2.099
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.594  17.610  -2.230
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.215  14.718  -0.744
 1107   2HD1  ILE  47          2HD1      ILE  47  -5.906  14.768   0.991
 1108   3HD1  ILE  47          3HD1      ILE  47  -6.938  13.511   0.315
 1109    H    LYS  48           H        LYS  48  -4.280  18.589  -0.629
 1110    HA   LYS  48           HA       LYS  48  -5.479  21.260  -0.971
 1111   1HB   LYS  48          1HB       LYS  48  -2.712  20.119  -1.421
 1112   2HB   LYS  48          2HB       LYS  48  -3.136  21.755  -1.924
 1113   1HG   LYS  48          1HG       LYS  48  -3.910  22.174   0.462
 1114   2HG   LYS  48          2HG       LYS  48  -3.180  20.625   0.887
 1115   1HD   LYS  48          1HD       LYS  48  -0.996  21.392   0.167
 1116   2HD   LYS  48          2HD       LYS  48  -1.684  22.887  -0.465
 1117   1HE   LYS  48          1HE       LYS  48  -0.624  23.195   1.773
 1118   2HE   LYS  48          2HE       LYS  48  -2.345  23.580   1.779
 1119   1HZ   LYS  48          1HZ       LYS  48  -1.254  20.932   2.549
 1120   2HZ   LYS  48          2HZ       LYS  48  -1.588  22.169   3.665
 1121   3HZ   LYS  48          3HZ       LYS  48  -2.845  21.491   2.750
 1122    H    GLU  49           H        GLU  49  -4.211  18.645  -3.034
 1123    HA   GLU  49           HA       GLU  49  -5.019  20.117  -5.460
 1124   1HB   GLU  49          1HB       GLU  49  -3.877  17.324  -5.134
 1125   2HB   GLU  49          2HB       GLU  49  -4.067  18.188  -6.662
 1126   1HG   GLU  49          1HG       GLU  49  -2.619  20.033  -5.559
 1127   2HG   GLU  49          2HG       GLU  49  -2.203  18.798  -4.370
 1128    H    GLN  50           H        GLN  50  -7.251  20.105  -5.757
 1129    HA   GLN  50           HA       GLN  50  -8.841  17.779  -4.923
 1130   1HB   GLN  50          1HB       GLN  50  -9.623  20.155  -4.665
 1131   2HB   GLN  50          2HB       GLN  50  -9.741  20.253  -6.422
 1132   1HG   GLN  50          1HG       GLN  50 -11.439  18.580  -6.503
 1133   2HG   GLN  50          2HG       GLN  50 -11.148  18.099  -4.831
 1134   1HE2  GLN  50          2HE2      GLN  50 -11.532  19.966  -3.171
 1135   2HE2  GLN  50          1HE2      GLN  50 -12.851  20.990  -3.475
 1136    H    GLU  51           H        GLU  51  -7.395  18.959  -7.866
 1137    HA   GLU  51           HA       GLU  51  -9.198  17.551  -9.655
 1138   1HB   GLU  51          1HB       GLU  51  -6.423  18.699 -10.091
 1139   2HB   GLU  51          2HB       GLU  51  -7.408  18.001 -11.376
 1140   1HG   GLU  51          1HG       GLU  51  -8.375  20.255  -9.603
 1141   2HG   GLU  51          2HG       GLU  51  -7.572  20.525 -11.151
 1142    H    VAL  52           H        VAL  52  -6.424  16.498  -7.818
 1143    HA   VAL  52           HA       VAL  52  -5.956  14.161  -9.524
 1144    HB   VAL  52           HB       VAL  52  -4.677  13.369  -7.457
 1145   1HG1  VAL  52          1HG1      VAL  52  -3.969  16.018  -8.739
 1146   2HG1  VAL  52          2HG1      VAL  52  -2.841  15.006  -7.838
 1147   3HG1  VAL  52          3HG1      VAL  52  -3.545  14.417  -9.343
 1148   1HG2  VAL  52          1HG2      VAL  52  -5.283  16.200  -6.580
 1149   2HG2  VAL  52          2HG2      VAL  52  -5.880  14.742  -5.800
 1150   3HG2  VAL  52          3HG2      VAL  52  -4.158  15.104  -5.788
 1151    H    VAL  53           H        VAL  53  -7.633  14.756  -6.383
 1152    HA   VAL  53           HA       VAL  53  -8.491  12.038  -6.110
 1153    HB   VAL  53           HB       VAL  53  -9.659  14.631  -5.050
 1154   1HG1  VAL  53          1HG1      VAL  53 -10.400  11.743  -4.531
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.792  13.038  -3.400
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.462  13.060  -5.031
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.926  12.460  -3.829
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.440  14.119  -4.179
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.634  13.797  -2.923
 1160    H    ASP  54           H        ASP  54  -9.806  14.839  -7.801
 1161    HA   ASP  54           HA       ASP  54 -12.396  13.846  -8.387
 1162   1HB   ASP  54          1HB       ASP  54 -10.577  15.625 -10.038
 1163   2HB   ASP  54          2HB       ASP  54 -12.290  15.369 -10.371
 1164    H    LYS  55           H        LYS  55  -9.325  13.422 -10.167
 1165    HA   LYS  55           HA       LYS  55 -10.541  11.845 -12.254
 1166   1HB   LYS  55          1HB       LYS  55  -7.666  12.128 -11.334
 1167   2HB   LYS  55          2HB       LYS  55  -8.137  11.160 -12.732
 1168   1HG   LYS  55          1HG       LYS  55  -9.149  13.142 -13.782
 1169   2HG   LYS  55          2HG       LYS  55  -8.714  14.118 -12.378
 1170   1HD   LYS  55          1HD       LYS  55  -6.348  13.753 -12.791
 1171   2HD   LYS  55          2HD       LYS  55  -6.713  12.631 -14.102
 1172   1HE   LYS  55          1HE       LYS  55  -7.376  15.589 -14.037
 1173   2HE   LYS  55          2HE       LYS  55  -6.150  14.814 -15.041
 1174   1HZ   LYS  55          1HZ       LYS  55  -8.330  13.379 -15.638
 1175   2HZ   LYS  55          2HZ       LYS  55  -9.020  14.908 -15.371
 1176   3HZ   LYS  55          3HZ       LYS  55  -7.796  14.716 -16.534
 1177    H    VAL  56           H        VAL  56  -9.365  11.052  -9.046
 1178    HA   VAL  56           HA       VAL  56  -9.082   8.198  -9.454
 1179    HB   VAL  56           HB       VAL  56  -9.766   9.827  -6.989
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.137   6.898  -7.398
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.917   7.697  -5.841
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.522   7.605  -6.566
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.515  10.178  -8.134
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.430   9.638  -6.458
 1185   3HG2  VAL  56          3HG2      VAL  56  -7.162   8.490  -7.769
 1186    H    MET  57           H        MET  57 -11.749  10.104  -7.985
 1187    HA   MET  57           HA       MET  57 -13.607   8.011  -7.798
 1188   1HB   MET  57          1HB       MET  57 -14.042  10.952  -8.385
 1189   2HB   MET  57          2HB       MET  57 -15.354   9.830  -8.024
 1190   1HG   MET  57          1HG       MET  57 -12.978  10.131  -6.183
 1191   2HG   MET  57          2HG       MET  57 -14.395  11.171  -6.045
 1192   1HE   MET  57          1HE       MET  57 -14.072  10.272  -3.675
 1193   2HE   MET  57          2HE       MET  57 -15.804  10.497  -3.908
 1194   3HE   MET  57          3HE       MET  57 -15.213   9.056  -3.085
 1195    H    GLU  58           H        GLU  58 -12.511   9.696 -10.651
 1196    HA   GLU  58           HA       GLU  58 -14.696   8.556 -12.299
 1197   1HB   GLU  58          1HB       GLU  58 -13.628  10.878 -12.719
 1198   2HB   GLU  58          2HB       GLU  58 -12.228   9.989 -13.319
 1199   1HG   GLU  58          1HG       GLU  58 -13.584  10.456 -15.234
 1200   2HG   GLU  58          2HG       GLU  58 -13.834   8.750 -14.863
 1201    H    THR  59           H        THR  59 -11.299   7.953 -11.575
 1202    HA   THR  59           HA       THR  59 -11.011   5.950 -13.661
 1203    HB   THR  59           HB       THR  59  -9.459   5.865 -11.071
 1204    HG1  THR  59           HG1      THR  59  -9.676   8.071 -11.870
 1205   1HG2  THR  59          1HG2      THR  59  -9.059   4.197 -12.884
 1206   2HG2  THR  59          2HG2      THR  59  -8.642   5.521 -13.970
 1207   3HG2  THR  59          3HG2      THR  59  -7.641   5.193 -12.557
 1208    H    LEU  60           H        LEU  60 -11.814   5.729 -10.147
 1209    HA   LEU  60           HA       LEU  60 -12.201   2.889 -10.154
 1210   1HB   LEU  60          1HB       LEU  60 -13.780   4.936  -8.572
 1211   2HB   LEU  60          2HB       LEU  60 -13.489   3.250  -8.147
 1212    HG   LEU  60           HG       LEU  60 -11.321   5.354  -8.414
 1213   1HD1  LEU  60          1HD1      LEU  60 -12.812   5.793  -6.494
 1214   2HD1  LEU  60          2HD1      LEU  60 -12.588   4.134  -5.941
 1215   3HD1  LEU  60          3HD1      LEU  60 -11.224   5.253  -5.950
 1216   1HD2  LEU  60          1HD2      LEU  60 -11.358   2.436  -7.619
 1217   2HD2  LEU  60          2HD2      LEU  60 -10.332   3.235  -8.810
 1218   3HD2  LEU  60          3HD2      LEU  60 -10.065   3.513  -7.090
 1219    H    ASP  61           H        ASP  61 -14.648   5.499 -10.484
 1220    HA   ASP  61           HA       ASP  61 -16.832   3.858 -11.117
 1221   1HB   ASP  61          1HB       ASP  61 -16.108   6.609 -12.162
 1222   2HB   ASP  61          2HB       ASP  61 -17.669   5.840 -12.454
 1223    H    GLU  62           H        GLU  62 -13.999   4.544 -12.982
 1224    HA   GLU  62           HA       GLU  62 -15.226   3.378 -15.448
 1225   1HB   GLU  62          1HB       GLU  62 -12.686   4.872 -14.919
 1226   2HB   GLU  62          2HB       GLU  62 -13.034   4.103 -16.460
 1227   1HG   GLU  62          1HG       GLU  62 -14.881   6.127 -15.172
 1228   2HG   GLU  62          2HG       GLU  62 -13.648   6.569 -16.354
 1229    H    ASP  63           H        ASP  63 -14.759   1.747 -13.327
 1230    HA   ASP  63           HA       ASP  63 -12.432   0.289 -12.979
 1231   1HB   ASP  63          1HB       ASP  63 -14.729  -0.175 -11.987
 1232   2HB   ASP  63          2HB       ASP  63 -15.107  -1.036 -13.478
 1233    H    GLY  64           H        GLY  64 -14.647   0.202 -15.713
 1234   1HA   GLY  64          1HA       GLY  64 -14.513  -0.776 -17.821
 1235   2HA   GLY  64          2HA       GLY  64 -12.798  -0.406 -17.690
 1236    H    ASP  65           H        ASP  65 -13.055  -2.474 -15.210
 1237    HA   ASP  65           HA       ASP  65 -12.516  -4.851 -16.953
 1238   1HB   ASP  65          1HB       ASP  65 -11.366  -5.740 -14.899
 1239   2HB   ASP  65          2HB       ASP  65 -10.642  -4.280 -15.572
 1240    H    GLY  66           H        GLY  66 -14.594  -3.884 -14.124
 1241   1HA   GLY  66          1HA       GLY  66 -16.731  -4.972 -13.842
 1242   2HA   GLY  66          2HA       GLY  66 -16.046  -6.445 -14.525
 1243    H    GLU  67           H        GLU  67 -13.528  -6.002 -12.873
 1244    HA   GLU  67           HA       GLU  67 -14.550  -6.323 -10.115
 1245   1HB   GLU  67          1HB       GLU  67 -13.117  -8.513 -11.643
 1246   2HB   GLU  67          2HB       GLU  67 -13.230  -8.495  -9.884
 1247   1HG   GLU  67          1HG       GLU  67 -15.740  -8.335 -10.133
 1248   2HG   GLU  67          2HG       GLU  67 -15.520  -8.608 -11.862
 1249    H    CYS  68           H        CYS  68 -13.113  -5.397  -8.690
 1250    HA   CYS  68           HA       CYS  68 -10.350  -4.788  -9.680
 1251   1HB   CYS  68          1HB       CYS  68 -11.602  -3.550  -7.229
 1252   2HB   CYS  68          2HB       CYS  68 -10.344  -2.903  -8.281
 1253    HG   CYS  68           HG       CYS  68 -13.386  -2.919  -8.941
 1254    H    ASP  69           H        ASP  69  -8.689  -5.906  -8.762
 1255    HA   ASP  69           HA       ASP  69  -9.256  -7.788  -6.581
 1256   1HB   ASP  69          1HB       ASP  69  -7.748  -8.251  -8.596
 1257   2HB   ASP  69          2HB       ASP  69  -6.559  -7.206  -7.819
 1258    H    PHE  70           H        PHE  70  -7.073  -7.876  -5.019
 1259    HA   PHE  70           HA       PHE  70  -7.348  -5.498  -3.356
 1260   1HB   PHE  70          1HB       PHE  70  -6.990  -7.801  -2.418
 1261   2HB   PHE  70          2HB       PHE  70  -5.375  -7.801  -3.124
 1262    HD1  PHE  70           HD1      PHE  70  -3.716  -6.002  -2.395
 1263    HD2  PHE  70           HD2      PHE  70  -7.413  -6.743  -0.340
 1264    HE1  PHE  70           HE1      PHE  70  -2.841  -4.824  -0.391
 1265    HE2  PHE  70           HE2      PHE  70  -6.543  -5.565   1.658
 1266    HZ   PHE  70           HZ       PHE  70  -4.257  -4.604   1.633
 1267    H    GLN  71           H        GLN  71  -5.116  -6.628  -5.790
 1268    HA   GLN  71           HA       GLN  71  -2.915  -4.889  -5.138
 1269   1HB   GLN  71          1HB       GLN  71  -3.803  -6.016  -7.813
 1270   2HB   GLN  71          2HB       GLN  71  -2.249  -5.239  -7.511
 1271   1HG   GLN  71          1HG       GLN  71  -1.791  -6.958  -5.748
 1272   2HG   GLN  71          2HG       GLN  71  -3.284  -7.775  -6.213
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.657  -6.261  -8.178
 1274   2HE2  GLN  71          1HE2      GLN  71  -0.369  -7.644  -9.120
 1275    H    GLU  72           H        GLU  72  -5.769  -4.505  -7.239
 1276    HA   GLU  72           HA       GLU  72  -5.048  -1.853  -8.126
 1277   1HB   GLU  72          1HB       GLU  72  -7.698  -3.324  -8.025
 1278   2HB   GLU  72          2HB       GLU  72  -7.517  -1.712  -8.719
 1279   1HG   GLU  72          1HG       GLU  72  -5.797  -2.598 -10.278
 1280   2HG   GLU  72          2HG       GLU  72  -6.053  -4.213  -9.616
 1281    H    PHE  73           H        PHE  73  -6.502  -3.111  -5.253
 1282    HA   PHE  73           HA       PHE  73  -7.576  -0.513  -4.330
 1283   1HB   PHE  73          1HB       PHE  73  -8.680  -2.526  -3.502
 1284   2HB   PHE  73          2HB       PHE  73  -7.140  -3.201  -2.979
 1285    HD1  PHE  73           HD1      PHE  73  -8.955   0.068  -2.553
 1286    HD2  PHE  73           HD2      PHE  73  -6.820  -3.146  -0.664
 1287    HE1  PHE  73           HE1      PHE  73  -9.241   1.171  -0.352
 1288    HE2  PHE  73           HE2      PHE  73  -7.107  -2.042   1.536
 1289    HZ   PHE  73           HZ       PHE  73  -8.318   0.116   1.693
 1290    H    MET  74           H        MET  74  -4.620  -2.409  -3.781
 1291    HA   MET  74           HA       MET  74  -3.660  -0.488  -1.833
 1292   1HB   MET  74          1HB       MET  74  -2.799  -2.899  -2.211
 1293   2HB   MET  74          2HB       MET  74  -1.880  -2.221  -3.556
 1294   1HG   MET  74          1HG       MET  74  -0.438  -2.192  -1.624
 1295   2HG   MET  74          2HG       MET  74  -0.930  -0.528  -1.933
 1296   1HE   MET  74          1HE       MET  74  -2.238   0.886  -0.606
 1297   2HE   MET  74          2HE       MET  74  -2.488   0.674   1.124
 1298   3HE   MET  74          3HE       MET  74  -0.851   0.671   0.455
 1299    H    ALA  75           H        ALA  75  -3.622  -0.612  -5.387
 1300    HA   ALA  75           HA       ALA  75  -1.649   1.554  -5.620
 1301   1HB   ALA  75          1HB       ALA  75  -3.574   0.230  -7.549
 1302   2HB   ALA  75          2HB       ALA  75  -2.478   1.535  -8.001
 1303   3HB   ALA  75          3HB       ALA  75  -1.830  -0.011  -7.452
 1304    H    PHE  76           H        PHE  76  -5.228   1.325  -5.908
 1305    HA   PHE  76           HA       PHE  76  -5.482   4.141  -6.445
 1306   1HB   PHE  76          1HB       PHE  76  -7.404   2.006  -5.521
 1307   2HB   PHE  76          2HB       PHE  76  -7.910   3.693  -5.509
 1308    HD1  PHE  76           HD1      PHE  76  -7.074   4.992  -7.816
 1309    HD2  PHE  76           HD2      PHE  76  -8.042   0.819  -7.435
 1310    HE1  PHE  76           HE1      PHE  76  -7.514   4.866 -10.244
 1311    HE2  PHE  76           HE2      PHE  76  -8.483   0.702  -9.868
 1312    HZ   PHE  76           HZ       PHE  76  -8.220   2.724 -11.273
 1313    H    VAL  77           H        VAL  77  -5.288   2.253  -3.492
 1314    HA   VAL  77           HA       VAL  77  -6.140   4.292  -1.664
 1315    HB   VAL  77           HB       VAL  77  -4.333   1.879  -1.398
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.016   3.957   0.696
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.541   2.311   1.119
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.420   3.355   0.244
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.927   1.809  -1.623
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.177   0.884  -0.323
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.938   2.437   0.025
 1322    H    SER  78           H        SER  78  -3.030   3.603  -3.209
 1323    HA   SER  78           HA       SER  78  -1.515   5.493  -1.638
 1324   1HB   SER  78          1HB       SER  78  -0.192   3.905  -2.764
 1325   2HB   SER  78          2HB       SER  78  -1.082   4.097  -4.272
 1326    HG   SER  78           HG       SER  78   0.389   5.501  -4.773
 1327    H    MET  79           H        MET  79  -2.880   5.685  -4.951
 1328    HA   MET  79           HA       MET  79  -2.168   8.293  -5.592
 1329   1HB   MET  79          1HB       MET  79  -4.709   6.770  -6.196
 1330   2HB   MET  79          2HB       MET  79  -4.338   8.337  -6.917
 1331   1HG   MET  79          1HG       MET  79  -2.210   7.407  -7.797
 1332   2HG   MET  79          2HG       MET  79  -2.638   5.835  -7.123
 1333   1HE   MET  79          1HE       MET  79  -3.822   8.743  -9.398
 1334   2HE   MET  79          2HE       MET  79  -2.510   7.853 -10.168
 1335   3HE   MET  79          3HE       MET  79  -4.123   7.863 -10.894
 1336    H    VAL  80           H        VAL  80  -4.881   7.259  -3.540
 1337    HA   VAL  80           HA       VAL  80  -5.927   9.955  -3.244
 1338    HB   VAL  80           HB       VAL  80  -6.362   7.480  -1.541
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.697  10.194  -1.616
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.483   8.775  -0.924
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.978   9.376  -0.228
 1342   1HG2  VAL  80          1HG2      VAL  80  -7.927   8.699  -3.838
 1343   2HG2  VAL  80          2HG2      VAL  80  -7.123   7.130  -3.826
 1344   3HG2  VAL  80          3HG2      VAL  80  -8.535   7.405  -2.804
 1345    H    THR  81           H        THR  81  -3.901   7.837  -1.193
 1346    HA   THR  81           HA       THR  81  -3.600   9.822   0.889
 1347    HB   THR  81           HB       THR  81  -1.641   7.603   0.262
 1348    HG1  THR  81           HG1      THR  81  -3.060   6.438   1.780
 1349   1HG2  THR  81          1HG2      THR  81  -2.510   8.993   2.810
 1350   2HG2  THR  81          2HG2      THR  81  -1.397   7.627   2.743
 1351   3HG2  THR  81          3HG2      THR  81  -0.952   9.165   2.003
 1352    H    THR  82           H        THR  82  -1.675   8.887  -1.945
 1353    HA   THR  82           HA       THR  82   0.435  10.806  -1.412
 1354    HB   THR  82           HB       THR  82   1.130  10.274  -3.760
 1355    HG1  THR  82           HG1      THR  82  -1.019   9.916  -4.519
 1356   1HG2  THR  82          1HG2      THR  82   0.490   8.042  -1.828
 1357   2HG2  THR  82          2HG2      THR  82   1.412   7.768  -3.306
 1358   3HG2  THR  82          3HG2      THR  82   2.032   8.863  -2.070
 1359    H    ALA  83           H        ALA  83  -2.686  10.971  -2.948
 1360    HA   ALA  83           HA       ALA  83  -2.263  13.164  -4.710
 1361   1HB   ALA  83          1HB       ALA  83  -4.646  12.133  -3.191
 1362   2HB   ALA  83          2HB       ALA  83  -4.768  13.676  -4.038
 1363   3HB   ALA  83          3HB       ALA  83  -4.386  12.204  -4.933
 1364    H    CYS  84           H        CYS  84  -2.382  12.982  -1.250
 1365    HA   CYS  84           HA       CYS  84  -2.938  15.788  -0.779
 1366   1HB   CYS  84          1HB       CYS  84  -3.324  14.144   0.987
 1367   2HB   CYS  84          2HB       CYS  84  -1.619  13.695   0.977
 1368    HG   CYS  84           HG       CYS  84  -1.732  16.622   1.488
 1369    H    HIS  85           H        HIS  85  -1.497  17.481  -0.599
 1370    HA   HIS  85           HA       HIS  85   0.912  17.553  -1.980
 1371   1HB   HIS  85          1HB       HIS  85   1.489  19.534  -0.587
 1372   2HB   HIS  85          2HB       HIS  85  -0.185  19.577  -1.144
 1373    HD1  HIS  85           HD1      HIS  85   1.788  19.870   1.866
 1374    HD2  HIS  85           HD2      HIS  85  -2.020  18.429   0.974
 1375    HE1  HIS  85           HE1      HIS  85   0.524  19.782   4.059
 1376    H    GLU  86           H        GLU  86   2.171  15.660  -1.559
 1377    HA   GLU  86           HA       GLU  86   3.723  14.328  -0.397
 1378   1HB   GLU  86          1HB       GLU  86   4.266  17.093   0.710
 1379   2HB   GLU  86          2HB       GLU  86   5.283  15.698   1.070
 1380   1HG   GLU  86          1HG       GLU  86   5.835  15.400  -1.254
 1381   2HG   GLU  86          2HG       GLU  86   4.636  16.597  -1.748
 1382    H    PHE  87           H        PHE  87   2.496  12.936   0.903
 1383    HA   PHE  87           HA       PHE  87   1.029  13.707   3.207
 1384   1HB   PHE  87          1HB       PHE  87   1.290  11.283   3.897
 1385   2HB   PHE  87          2HB       PHE  87   0.640  11.526   2.277
 1386    HD1  PHE  87           HD1      PHE  87   2.077  11.180   0.279
 1387    HD2  PHE  87           HD2      PHE  87   3.458  10.304   4.249
 1388    HE1  PHE  87           HE1      PHE  87   3.931   9.829  -0.664
 1389    HE2  PHE  87           HE2      PHE  87   5.309   8.948   3.307
 1390    HZ   PHE  87           HZ       PHE  87   5.544   8.711   0.850
 1391    H    PHE  88           H        PHE  88   4.449  13.262   2.729
 1392    HA   PHE  88           HA       PHE  88   5.346  12.741   5.348
 1393   1HB   PHE  88          1HB       PHE  88   6.601  14.719   3.421
 1394   2HB   PHE  88          2HB       PHE  88   7.413  13.861   4.728
 1395    HD1  PHE  88           HD1      PHE  88   7.202  11.222   4.653
 1396    HD2  PHE  88           HD2      PHE  88   6.686  13.809   1.260
 1397    HE1  PHE  88           HE1      PHE  88   7.679   9.323   3.130
 1398    HE2  PHE  88           HE2      PHE  88   7.166  11.911  -0.259
 1399    HZ   PHE  88           HZ       PHE  88   7.665   9.669   0.674
 1400    H    GLU  89           H        GLU  89   4.323  15.798   3.882
 1401    HA   GLU  89           HA       GLU  89   4.832  17.308   6.337
 1402   1HB   GLU  89          1HB       GLU  89   3.428  18.025   3.748
 1403   2HB   GLU  89          2HB       GLU  89   3.678  19.158   5.077
 1404   1HG   GLU  89          1HG       GLU  89   6.130  18.760   4.919
 1405   2HG   GLU  89          2HG       GLU  89   5.847  17.707   3.532
 1406    H    HIS  90           H        HIS  90   3.355  15.478   7.384
 1407    HA   HIS  90           HA       HIS  90   0.507  15.689   7.042
 1408   1HB   HIS  90          1HB       HIS  90   1.803  13.777   8.144
 1409   2HB   HIS  90          2HB       HIS  90   1.923  14.812   9.568
 1410    HD1  HIS  90           HD1      HIS  90  -0.001  14.696  11.152
 1411    HD2  HIS  90           HD2      HIS  90  -1.071  13.394   7.339
 1412    HE1  HIS  90           HE1      HIS  90  -2.391  13.875  11.320
 1413    H    GLU  91           H        GLU  91   0.608  18.177   7.040
 1414    HA   GLU  91           HA       GLU  91   0.974  19.482   9.623
 1415   1HB   GLU  91          1HB       GLU  91  -0.185  20.447   6.993
 1416   2HB   GLU  91          2HB       GLU  91   0.029  21.478   8.409
 1417   1HG   GLU  91          1HG       GLU  91   2.282  19.908   7.128
 1418   2HG   GLU  91          2HG       GLU  91   1.929  21.594   6.748
  Start of MODEL    9
    1   1H    MET   0          1H        MET   0 -11.817   6.946  11.817
    2   2H    MET   0          2H        MET   0 -12.448   7.319  13.349
    3   3H    MET   0          3H        MET   0 -11.547   8.478  12.500
    4    HA   MET   0           HA       MET   0  -9.551   7.192  12.710
    5   1HB   MET   0          1HB       MET   0 -11.081   7.427  15.320
    6   2HB   MET   0          2HB       MET   0  -9.334   7.227  15.187
    7   1HG   MET   0          1HG       MET   0  -9.648   9.568  15.426
    8   2HG   MET   0          2HG       MET   0  -9.384   9.333  13.698
    9   1HE   MET   0          1HE       MET   0 -10.080  11.603  13.686
   10   2HE   MET   0          2HE       MET   0 -11.721  12.101  13.288
   11   3HE   MET   0          3HE       MET   0 -11.197  12.088  14.969
   12    H    SER   1           H        SER   1 -10.548   5.130  11.562
   13    HA   SER   1           HA       SER   1 -11.307   2.964  13.379
   14   1HB   SER   1          1HB       SER   1 -11.490   1.617  11.414
   15   2HB   SER   1          2HB       SER   1 -12.052   3.218  10.939
   16    HG   SER   1           HG       SER   1  -9.874   1.793  10.106
   17    H    GLU   2           H        GLU   2  -9.967   0.826  13.135
   18    HA   GLU   2           HA       GLU   2  -7.381   1.256  14.228
   19   1HB   GLU   2          1HB       GLU   2  -8.570  -1.157  12.832
   20   2HB   GLU   2          2HB       GLU   2  -7.005  -1.179  13.645
   21   1HG   GLU   2          1HG       GLU   2  -8.643  -1.985  15.222
   22   2HG   GLU   2          2HG       GLU   2  -8.176  -0.362  15.731
   23    H    LEU   3           H        LEU   3  -8.471   0.823  10.906
   24    HA   LEU   3           HA       LEU   3  -5.938   0.413   9.691
   25   1HB   LEU   3          1HB       LEU   3  -8.461   0.441   8.742
   26   2HB   LEU   3          2HB       LEU   3  -7.984   2.057   8.231
   27    HG   LEU   3           HG       LEU   3  -6.532  -0.526   7.570
   28   1HD1  LEU   3          1HD1      LEU   3  -8.727  -0.018   6.384
   29   2HD1  LEU   3          2HD1      LEU   3  -7.935   1.409   5.714
   30   3HD1  LEU   3          3HD1      LEU   3  -7.323  -0.200   5.333
   31   1HD2  LEU   3          1HD2      LEU   3  -5.932   2.382   6.990
   32   2HD2  LEU   3          2HD2      LEU   3  -4.875   1.183   7.736
   33   3HD2  LEU   3          3HD2      LEU   3  -5.256   1.074   6.018
   34    H    GLU   4           H        GLU   4  -7.722   3.482  10.258
   35    HA   GLU   4           HA       GLU   4  -5.871   5.233   9.113
   36   1HB   GLU   4          1HB       GLU   4  -7.501   5.624  11.641
   37   2HB   GLU   4          2HB       GLU   4  -6.692   6.922  10.761
   38   1HG   GLU   4          1HG       GLU   4  -7.989   6.163   8.702
   39   2HG   GLU   4          2HG       GLU   4  -8.947   5.155   9.788
   40    H    LYS   5           H        LYS   5  -5.908   3.947  12.421
   41    HA   LYS   5           HA       LYS   5  -3.660   5.193  13.532
   42   1HB   LYS   5          1HB       LYS   5  -5.224   3.555  14.650
   43   2HB   LYS   5          2HB       LYS   5  -4.324   2.261  13.856
   44   1HG   LYS   5          1HG       LYS   5  -2.266   2.948  14.954
   45   2HG   LYS   5          2HG       LYS   5  -3.068   4.354  15.654
   46   1HD   LYS   5          1HD       LYS   5  -4.457   2.984  17.043
   47   2HD   LYS   5          2HD       LYS   5  -3.981   1.519  16.184
   48   1HE   LYS   5          1HE       LYS   5  -2.077   3.264  17.771
   49   2HE   LYS   5          2HE       LYS   5  -2.811   1.781  18.380
   50   1HZ   LYS   5          1HZ       LYS   5  -1.703   1.262  15.860
   51   2HZ   LYS   5          2HZ       LYS   5  -0.527   2.050  16.795
   52   3HZ   LYS   5          3HZ       LYS   5  -1.246   0.620  17.365
   53    H    ALA   6           H        ALA   6  -3.818   2.266  11.523
   54    HA   ALA   6           HA       ALA   6  -0.937   1.855  11.464
   55   1HB   ALA   6          1HB       ALA   6  -3.365   0.607  10.236
   56   2HB   ALA   6          2HB       ALA   6  -1.816   0.294   9.460
   57   3HB   ALA   6          3HB       ALA   6  -2.065  -0.155  11.147
   58    H    MET   7           H        MET   7  -3.261   3.390   9.222
   59    HA   MET   7           HA       MET   7  -1.395   3.635   7.065
   60   1HB   MET   7          1HB       MET   7  -4.011   4.752   7.780
   61   2HB   MET   7          2HB       MET   7  -3.010   5.968   6.994
   62   1HG   MET   7          1HG       MET   7  -3.491   3.188   5.878
   63   2HG   MET   7          2HG       MET   7  -4.398   4.622   5.393
   64   1HE   MET   7          1HE       MET   7  -3.664   3.657   3.084
   65   2HE   MET   7          2HE       MET   7  -2.053   3.807   2.385
   66   3HE   MET   7          3HE       MET   7  -2.387   2.549   3.583
   67    H    VAL   8           H        VAL   8  -2.166   5.852   9.762
   68    HA   VAL   8           HA       VAL   8  -0.196   7.807   9.098
   69    HB   VAL   8           HB       VAL   8  -1.194   7.068  11.870
   70   1HG1  VAL   8          1HG1      VAL   8   0.763   8.573  11.830
   71   2HG1  VAL   8          2HG1      VAL   8  -0.093   9.654  10.731
   72   3HG1  VAL   8          3HG1      VAL   8  -0.680   9.426  12.378
   73   1HG2  VAL   8          1HG2      VAL   8  -3.000   7.528  10.135
   74   2HG2  VAL   8          2HG2      VAL   8  -3.001   8.618  11.521
   75   3HG2  VAL   8          3HG2      VAL   8  -2.326   9.149   9.981
   76    H    ALA   9           H        ALA   9  -0.065   4.808  10.973
   77    HA   ALA   9           HA       ALA   9   2.519   5.119  12.100
   78   1HB   ALA   9          1HB       ALA   9   0.815   3.269  12.555
   79   2HB   ALA   9          2HB       ALA   9   1.400   2.504  11.079
   80   3HB   ALA   9          3HB       ALA   9   2.497   2.756  12.435
   81    H    LEU  10           H        LEU  10   1.544   3.670   8.977
   82    HA   LEU  10           HA       LEU  10   3.986   2.791   8.011
   83   1HB   LEU  10          1HB       LEU  10   1.566   3.979   6.735
   84   2HB   LEU  10          2HB       LEU  10   3.008   3.945   5.727
   85    HG   LEU  10           HG       LEU  10   3.232   1.487   6.254
   86   1HD1  LEU  10          1HD1      LEU  10   1.825   1.659   8.362
   87   2HD1  LEU  10          2HD1      LEU  10   0.410   1.770   7.315
   88   3HD1  LEU  10          3HD1      LEU  10   1.410   0.317   7.295
   89   1HD2  LEU  10          1HD2      LEU  10   2.175   2.285   4.168
   90   2HD2  LEU  10          2HD2      LEU  10   1.404   0.805   4.742
   91   3HD2  LEU  10          3HD2      LEU  10   0.616   2.364   4.989
   92    H    ILE  11           H        ILE  11   2.786   6.164   7.992
   93    HA   ILE  11           HA       ILE  11   5.103   7.263   6.697
   94    HB   ILE  11           HB       ILE  11   2.994   8.459   8.513
   95   1HG1  ILE  11          1HG1      ILE  11   2.375   9.631   6.413
   96   2HG1  ILE  11          2HG1      ILE  11   3.684   8.800   5.576
   97   1HG2  ILE  11          1HG2      ILE  11   5.441   9.770   7.304
   98   2HG2  ILE  11          2HG2      ILE  11   4.002  10.692   7.745
   99   3HG2  ILE  11          3HG2      ILE  11   4.903   9.818   8.983
  100   1HD1  ILE  11          1HD1      ILE  11   1.578   7.242   7.062
  101   2HD1  ILE  11          2HD1      ILE  11   1.294   7.798   5.414
  102   3HD1  ILE  11          3HD1      ILE  11   2.632   6.702   5.754
  103    H    ASP  12           H        ASP  12   4.240   6.660  10.073
  104    HA   ASP  12           HA       ASP  12   6.326   7.897  11.471
  105   1HB   ASP  12          1HB       ASP  12   4.342   6.521  12.348
  106   2HB   ASP  12          2HB       ASP  12   5.386   5.114  12.152
  107    H    VAL  13           H        VAL  13   6.287   4.536  10.213
  108    HA   VAL  13           HA       VAL  13   9.129   4.196  10.772
  109    HB   VAL  13           HB       VAL  13   7.139   2.496   9.227
  110   1HG1  VAL  13          1HG1      VAL  13  10.025   2.010  10.024
  111   2HG1  VAL  13          2HG1      VAL  13   8.920   0.705   9.592
  112   3HG1  VAL  13          3HG1      VAL  13   9.332   1.942   8.404
  113   1HG2  VAL  13          1HG2      VAL  13   8.256   2.427  12.044
  114   2HG2  VAL  13          2HG2      VAL  13   6.567   2.568  11.555
  115   3HG2  VAL  13          3HG2      VAL  13   7.432   1.051  11.316
  116    H    PHE  14           H        PHE  14   7.266   4.646   7.744
  117    HA   PHE  14           HA       PHE  14   9.457   4.363   6.012
  118   1HB   PHE  14          1HB       PHE  14   7.107   4.692   5.246
  119   2HB   PHE  14          2HB       PHE  14   7.218   6.389   5.715
  120    HD1  PHE  14           HD1      PHE  14   8.903   7.886   4.587
  121    HD2  PHE  14           HD2      PHE  14   8.080   3.901   3.209
  122    HE1  PHE  14           HE1      PHE  14   9.954   8.422   2.406
  123    HE2  PHE  14           HE2      PHE  14   9.131   4.440   1.028
  124    HZ   PHE  14           HZ       PHE  14  10.067   6.700   0.628
  125    H    HIS  15           H        HIS  15   8.516   7.063   8.057
  126    HA   HIS  15           HA       HIS  15  10.544   8.865   6.956
  127   1HB   HIS  15          1HB       HIS  15   8.423   9.741   7.876
  128   2HB   HIS  15          2HB       HIS  15   8.854   9.104   9.463
  129    HD1  HIS  15           HD1      HIS  15  10.071  10.698  10.939
  130    HD2  HIS  15           HD2      HIS  15  10.562  11.662   6.913
  131    HE1  HIS  15           HE1      HIS  15  11.421  12.840  10.875
  132    H    GLN  16           H        GLN  16  10.252   6.650   9.677
  133    HA   GLN  16           HA       GLN  16  12.342   7.567  11.315
  134   1HB   GLN  16          1HB       GLN  16  10.759   5.615  11.757
  135   2HB   GLN  16          2HB       GLN  16  11.826   4.638  10.747
  136   1HG   GLN  16          1HG       GLN  16  13.699   5.035  12.225
  137   2HG   GLN  16          2HG       GLN  16  12.772   6.207  13.162
  138   1HE2  GLN  16          2HE2      GLN  16  13.762   4.184  14.680
  139   2HE2  GLN  16          1HE2      GLN  16  12.563   3.047  15.068
  140    H    TYR  17           H        TYR  17  12.553   5.406   8.478
  141    HA   TYR  17           HA       TYR  17  15.439   5.174   8.661
  142   1HB   TYR  17          1HB       TYR  17  13.418   4.551   6.496
  143   2HB   TYR  17          2HB       TYR  17  15.151   4.351   6.235
  144    HD1  TYR  17           HD1      TYR  17  12.481   3.472   8.719
  145    HD2  TYR  17           HD2      TYR  17  16.146   2.304   6.806
  146    HE1  TYR  17           HE1      TYR  17  12.396   1.287   9.890
  147    HE2  TYR  17           HE2      TYR  17  16.062   0.121   7.979
  148    HH   TYR  17           HH       TYR  17  13.672  -0.537  10.469
  149    H    SER  18           H        SER  18  13.206   7.058   6.619
  150    HA   SER  18           HA       SER  18  15.503   8.678   5.626
  151   1HB   SER  18          1HB       SER  18  13.909   9.530   3.974
  152   2HB   SER  18          2HB       SER  18  13.886   7.769   3.975
  153    HG   SER  18           HG       SER  18  12.146   9.154   5.678
  154    H    GLY  19           H        GLY  19  15.241   9.329   8.205
  155   1HA   GLY  19          1HA       GLY  19  13.607  11.851   8.243
  156   2HA   GLY  19          2HA       GLY  19  13.891  10.865   9.683
  157    H    ARG  20           H        ARG  20  16.681  10.390   8.330
  158    HA   ARG  20           HA       ARG  20  18.167  12.362   9.879
  159   1HB   ARG  20          1HB       ARG  20  18.958  10.021   9.064
  160   2HB   ARG  20          2HB       ARG  20  19.240  10.814   7.514
  161   1HG   ARG  20          1HG       ARG  20  20.591  12.554   8.818
  162   2HG   ARG  20          2HG       ARG  20  20.520  11.437  10.180
  163   1HD   ARG  20          1HD       ARG  20  22.585  11.044   8.953
  164   2HD   ARG  20          2HD       ARG  20  21.513   9.665   8.717
  165    HE   ARG  20           HE       ARG  20  21.257  11.705   6.639
  166   1HH1  ARG  20          1HH1      ARG  20  21.023   8.607   6.536
  167   2HH1  ARG  20          2HH1      ARG  20  22.370   8.235   5.512
  168   1HH2  ARG  20          1HH2      ARG  20  23.822  11.366   5.838
  169   2HH2  ARG  20          2HH2      ARG  20  23.951   9.798   5.114
  170    H    GLU  21           H        GLU  21  16.920  12.341   6.579
  171    HA   GLU  21           HA       GLU  21  17.672  15.201   6.509
  172   1HB   GLU  21          1HB       GLU  21  18.501  13.251   4.330
  173   2HB   GLU  21          2HB       GLU  21  18.657  15.004   4.230
  174   1HG   GLU  21          1HG       GLU  21  20.053  14.900   6.340
  175   2HG   GLU  21          2HG       GLU  21  20.056  13.145   6.165
  176    H    GLY  22           H        GLY  22  16.121  12.524   4.696
  177   1HA   GLY  22          1HA       GLY  22  14.203  12.570   3.327
  178   2HA   GLY  22          2HA       GLY  22  13.557  13.618   4.582
  179    H    ASP  23           H        ASP  23  16.381  14.853   3.112
  180    HA   ASP  23           HA       ASP  23  15.274  17.263   2.246
  181   1HB   ASP  23          1HB       ASP  23  17.731  16.709   2.301
  182   2HB   ASP  23          2HB       ASP  23  17.508  15.799   0.807
  183    H    LYS  24           H        LYS  24  15.852  14.376   0.209
  184    HA   LYS  24           HA       LYS  24  14.066  15.485  -1.878
  185   1HB   LYS  24          1HB       LYS  24  15.385  12.761  -1.870
  186   2HB   LYS  24          2HB       LYS  24  14.842  13.705  -3.259
  187   1HG   LYS  24          1HG       LYS  24  16.550  15.470  -2.556
  188   2HG   LYS  24          2HG       LYS  24  17.203  14.262  -1.451
  189   1HD   LYS  24          1HD       LYS  24  16.986  14.041  -4.467
  190   2HD   LYS  24          2HD       LYS  24  18.467  14.159  -3.518
  191   1HE   LYS  24          1HE       LYS  24  16.532  11.850  -3.693
  192   2HE   LYS  24          2HE       LYS  24  18.271  11.850  -3.981
  193   1HZ   LYS  24          1HZ       LYS  24  18.125  12.723  -1.449
  194   2HZ   LYS  24          2HZ       LYS  24  16.815  11.643  -1.498
  195   3HZ   LYS  24          3HZ       LYS  24  18.378  11.106  -1.892
  196    H    HIS  25           H        HIS  25  12.585  13.550  -2.808
  197    HA   HIS  25           HA       HIS  25  11.211  12.175  -0.524
  198   1HB   HIS  25          1HB       HIS  25   9.922  14.206  -1.151
  199   2HB   HIS  25          2HB       HIS  25   9.863  13.641  -2.820
  200    HD1  HIS  25           HD1      HIS  25   7.156  13.792  -2.114
  201    HD2  HIS  25           HD2      HIS  25   9.395  10.624  -0.587
  202    HE1  HIS  25           HE1      HIS  25   5.493  12.022  -1.391
  203    H    LYS  26           H        LYS  26  13.124  11.023  -2.194
  204    HA   LYS  26           HA       LYS  26  11.447   9.100  -3.739
  205   1HB   LYS  26          1HB       LYS  26  14.155  10.056  -4.683
  206   2HB   LYS  26          2HB       LYS  26  12.973   9.092  -5.570
  207   1HG   LYS  26          1HG       LYS  26  11.398  11.000  -5.538
  208   2HG   LYS  26          2HG       LYS  26  12.599  11.968  -4.682
  209   1HD   LYS  26          1HD       LYS  26  14.173  11.624  -6.593
  210   2HD   LYS  26          2HD       LYS  26  12.885  10.783  -7.457
  211   1HE   LYS  26          1HE       LYS  26  12.648  13.620  -6.416
  212   2HE   LYS  26          2HE       LYS  26  13.091  13.214  -8.074
  213   1HZ   LYS  26          1HZ       LYS  26  10.984  11.917  -8.183
  214   2HZ   LYS  26          2HZ       LYS  26  10.552  12.579  -6.679
  215   3HZ   LYS  26          3HZ       LYS  26  10.767  13.592  -8.026
  216    H    LEU  27           H        LEU  27  12.311   6.955  -3.770
  217    HA   LEU  27           HA       LEU  27  14.556   6.446  -1.833
  218   1HB   LEU  27          1HB       LEU  27  12.156   5.780  -1.133
  219   2HB   LEU  27          2HB       LEU  27  12.271   4.543  -2.381
  220    HG   LEU  27           HG       LEU  27  14.366   3.701  -1.276
  221   1HD1  LEU  27          1HD1      LEU  27  13.737   5.986   0.565
  222   2HD1  LEU  27          2HD1      LEU  27  14.371   4.511   1.291
  223   3HD1  LEU  27          3HD1      LEU  27  15.300   5.352   0.054
  224   1HD2  LEU  27          1HD2      LEU  27  12.007   2.818  -0.838
  225   2HD2  LEU  27          2HD2      LEU  27  13.193   2.475   0.421
  226   3HD2  LEU  27          3HD2      LEU  27  12.022   3.776   0.644
  227    H    LYS  28           H        LYS  28  16.110   4.918  -2.523
  228    HA   LYS  28           HA       LYS  28  15.997   4.273  -5.413
  229   1HB   LYS  28          1HB       LYS  28  18.199   4.045  -3.341
  230   2HB   LYS  28          2HB       LYS  28  18.382   3.514  -5.012
  231   1HG   LYS  28          1HG       LYS  28  17.631   5.896  -5.664
  232   2HG   LYS  28          2HG       LYS  28  17.934   6.318  -3.980
  233   1HD   LYS  28          1HD       LYS  28  19.973   5.034  -5.824
  234   2HD   LYS  28          2HD       LYS  28  19.906   6.756  -5.450
  235   1HE   LYS  28          1HE       LYS  28  20.053   6.076  -2.985
  236   2HE   LYS  28          2HE       LYS  28  20.488   4.468  -3.563
  237   1HZ   LYS  28          1HZ       LYS  28  22.273   5.564  -4.881
  238   2HZ   LYS  28          2HZ       LYS  28  21.923   7.012  -4.066
  239   3HZ   LYS  28          3HZ       LYS  28  22.485   5.662  -3.201
  240    H    LYS  29           H        LYS  29  16.386   2.072  -6.173
  241    HA   LYS  29           HA       LYS  29  14.883   0.062  -4.851
  242   1HB   LYS  29          1HB       LYS  29  16.306  -1.486  -6.418
  243   2HB   LYS  29          2HB       LYS  29  15.214  -0.308  -7.143
  244   1HG   LYS  29          1HG       LYS  29  16.944   1.098  -7.827
  245   2HG   LYS  29          2HG       LYS  29  18.035   0.555  -6.558
  246   1HD   LYS  29          1HD       LYS  29  18.325  -1.602  -7.701
  247   2HD   LYS  29          2HD       LYS  29  17.212  -1.090  -8.968
  248   1HE   LYS  29          1HE       LYS  29  18.700   0.686  -9.654
  249   2HE   LYS  29          2HE       LYS  29  19.755   0.400  -8.270
  250   1HZ   LYS  29          1HZ       LYS  29  19.194  -1.670 -10.313
  251   2HZ   LYS  29          2HZ       LYS  29  20.502  -0.592 -10.433
  252   3HZ   LYS  29          3HZ       LYS  29  20.407  -1.677  -9.129
  253    H    SER  30           H        SER  30  18.377   0.692  -4.856
  254    HA   SER  30           HA       SER  30  19.245  -1.605  -3.464
  255   1HB   SER  30          1HB       SER  30  20.334   1.214  -3.484
  256   2HB   SER  30          2HB       SER  30  21.172  -0.149  -2.747
  257    HG   SER  30           HG       SER  30  20.262  -0.086  -5.438
  258    H    GLU  31           H        GLU  31  18.036   1.494  -2.177
  259    HA   GLU  31           HA       GLU  31  18.579   0.654   0.551
  260   1HB   GLU  31          1HB       GLU  31  16.896   2.964  -0.487
  261   2HB   GLU  31          2HB       GLU  31  17.337   2.726   1.204
  262   1HG   GLU  31          1HG       GLU  31  19.765   2.734   0.460
  263   2HG   GLU  31          2HG       GLU  31  19.196   3.258  -1.126
  264    H    LEU  32           H        LEU  32  15.813   0.742  -1.619
  265    HA   LEU  32           HA       LEU  32  13.770   0.059   0.256
  266   1HB   LEU  32          1HB       LEU  32  13.104   0.778  -1.948
  267   2HB   LEU  32          2HB       LEU  32  14.100  -0.451  -2.715
  268    HG   LEU  32           HG       LEU  32  12.632  -2.221  -1.880
  269   1HD1  LEU  32          1HD1      LEU  32  11.221   0.083  -0.514
  270   2HD1  LEU  32          2HD1      LEU  32  10.472  -1.495  -0.753
  271   3HD1  LEU  32          3HD1      LEU  32  11.917  -1.350   0.240
  272   1HD2  LEU  32          1HD2      LEU  32  11.231   0.106  -3.211
  273   2HD2  LEU  32          2HD2      LEU  32  11.983  -1.284  -3.994
  274   3HD2  LEU  32          3HD2      LEU  32  10.508  -1.495  -3.049
  275    H    LYS  33           H        LYS  33  15.974  -2.016  -1.682
  276    HA   LYS  33           HA       LYS  33  14.875  -4.469  -0.952
  277   1HB   LYS  33          1HB       LYS  33  16.756  -4.234  -2.542
  278   2HB   LYS  33          2HB       LYS  33  17.829  -3.811  -1.208
  279   1HG   LYS  33          1HG       LYS  33  17.653  -5.980  -0.241
  280   2HG   LYS  33          2HG       LYS  33  16.270  -6.400  -1.252
  281   1HD   LYS  33          1HD       LYS  33  17.609  -6.568  -3.208
  282   2HD   LYS  33          2HD       LYS  33  18.965  -5.735  -2.447
  283   1HE   LYS  33          1HE       LYS  33  19.325  -8.197  -2.596
  284   2HE   LYS  33          2HE       LYS  33  19.320  -7.615  -0.932
  285   1HZ   LYS  33          1HZ       LYS  33  16.704  -8.303  -1.858
  286   2HZ   LYS  33          2HZ       LYS  33  17.771  -9.619  -1.937
  287   3HZ   LYS  33          3HZ       LYS  33  17.527  -8.813  -0.462
  288    H    GLU  34           H        GLU  34  17.558  -2.778   0.712
  289    HA   GLU  34           HA       GLU  34  17.730  -4.439   2.981
  290   1HB   GLU  34          1HB       GLU  34  17.988  -1.413   2.922
  291   2HB   GLU  34          2HB       GLU  34  18.619  -2.475   4.180
  292   1HG   GLU  34          1HG       GLU  34  19.949  -3.655   2.370
  293   2HG   GLU  34          2HG       GLU  34  19.471  -2.354   1.279
  294    H    LEU  35           H        LEU  35  15.450  -1.798   2.310
  295    HA   LEU  35           HA       LEU  35  14.189  -1.860   4.907
  296   1HB   LEU  35          1HB       LEU  35  14.068  -0.060   2.977
  297   2HB   LEU  35          2HB       LEU  35  12.727  -1.045   2.403
  298    HG   LEU  35           HG       LEU  35  11.898  -0.877   4.912
  299   1HD1  LEU  35          1HD1      LEU  35  13.705   1.549   4.635
  300   2HD1  LEU  35          2HD1      LEU  35  12.498   1.337   5.901
  301   3HD1  LEU  35          3HD1      LEU  35  13.879   0.248   5.810
  302   1HD2  LEU  35          1HD2      LEU  35  11.759   1.363   2.874
  303   2HD2  LEU  35          2HD2      LEU  35  10.608   0.045   3.095
  304   3HD2  LEU  35          3HD2      LEU  35  10.752   1.306   4.320
  305    H    ILE  36           H        ILE  36  13.542  -3.587   1.855
  306    HA   ILE  36           HA       ILE  36  11.071  -4.797   2.605
  307    HB   ILE  36           HB       ILE  36  13.318  -5.619   0.756
  308   1HG1  ILE  36          1HG1      ILE  36  10.439  -4.823   0.231
  309   2HG1  ILE  36          2HG1      ILE  36  11.783  -3.686   0.218
  310   1HG2  ILE  36          1HG2      ILE  36  10.744  -7.087   1.378
  311   2HG2  ILE  36          2HG2      ILE  36  11.649  -7.338  -0.110
  312   3HG2  ILE  36          3HG2      ILE  36  12.385  -7.727   1.443
  313   1HD1  ILE  36          1HD1      ILE  36  11.984  -6.155  -1.483
  314   2HD1  ILE  36          2HD1      ILE  36  10.965  -4.826  -2.027
  315   3HD1  ILE  36          3HD1      ILE  36  12.680  -4.555  -1.739
  316    H    ASN  37           H        ASN  37  14.430  -5.605   3.369
  317    HA   ASN  37           HA       ASN  37  13.932  -8.226   4.379
  318   1HB   ASN  37          1HB       ASN  37  16.141  -6.238   4.910
  319   2HB   ASN  37          2HB       ASN  37  16.144  -7.875   5.567
  320   1HD2  ASN  37          2HD2      ASN  37  16.017  -6.084   2.456
  321   2HD2  ASN  37          1HD2      ASN  37  16.689  -7.338   1.530
  322    H    ASN  38           H        ASN  38  14.182  -5.092   6.121
  323    HA   ASN  38           HA       ASN  38  13.531  -6.453   8.655
  324   1HB   ASN  38          1HB       ASN  38  15.213  -4.541   8.404
  325   2HB   ASN  38          2HB       ASN  38  13.818  -3.476   8.231
  326   1HD2  ASN  38          2HD2      ASN  38  15.683  -5.366  10.520
  327   2HD2  ASN  38          1HD2      ASN  38  14.800  -4.920  11.899
  328    H    GLU  39           H        GLU  39  11.577  -5.540   6.182
  329    HA   GLU  39           HA       GLU  39   9.374  -4.693   8.057
  330   1HB   GLU  39          1HB       GLU  39   9.861  -3.893   5.176
  331   2HB   GLU  39          2HB       GLU  39   8.385  -3.531   6.070
  332   1HG   GLU  39          1HG       GLU  39   9.900  -2.435   7.828
  333   2HG   GLU  39          2HG       GLU  39  11.184  -2.536   6.623
  334    H    LEU  40           H        LEU  40  10.355  -6.813   5.448
  335    HA   LEU  40           HA       LEU  40   7.640  -8.107   5.540
  336   1HB   LEU  40          1HB       LEU  40   9.620  -7.796   3.281
  337   2HB   LEU  40          2HB       LEU  40   8.304  -8.964   3.224
  338    HG   LEU  40           HG       LEU  40   7.683  -6.089   3.907
  339   1HD1  LEU  40          1HD1      LEU  40   8.307  -7.191   1.166
  340   2HD1  LEU  40          2HD1      LEU  40   7.248  -5.799   1.388
  341   3HD1  LEU  40          3HD1      LEU  40   8.926  -5.725   1.925
  342   1HD2  LEU  40          1HD2      LEU  40   6.200  -8.323   2.474
  343   2HD2  LEU  40          2HD2      LEU  40   5.870  -7.711   4.094
  344   3HD2  LEU  40          3HD2      LEU  40   5.569  -6.692   2.690
  345    H    SER  41           H        SER  41  10.036  -8.596   7.250
  346    HA   SER  41           HA       SER  41  11.254 -11.073   6.376
  347   1HB   SER  41          1HB       SER  41  12.440 -10.985   8.372
  348   2HB   SER  41          2HB       SER  41  11.980  -9.292   8.221
  349    HG   SER  41           HG       SER  41  11.425 -10.903  10.192
  350    H    HIS  42           H        HIS  42   8.781 -10.352   8.882
  351    HA   HIS  42           HA       HIS  42   8.205 -13.008   9.602
  352   1HB   HIS  42          1HB       HIS  42   7.324 -10.922  10.710
  353   2HB   HIS  42          2HB       HIS  42   6.174 -10.771   9.381
  354    HD1  HIS  42           HD1      HIS  42   7.265 -13.686  11.607
  355    HD2  HIS  42           HD2      HIS  42   3.791 -11.892  10.163
  356    HE1  HIS  42           HE1      HIS  42   5.328 -15.035  12.525
  357    H    PHE  43           H        PHE  43   6.596 -11.031   7.086
  358    HA   PHE  43           HA       PHE  43   4.837 -13.091   6.195
  359   1HB   PHE  43          1HB       PHE  43   6.017 -10.712   4.733
  360   2HB   PHE  43          2HB       PHE  43   4.754 -11.745   4.061
  361    HD1  PHE  43           HD1      PHE  43   2.570 -12.001   5.332
  362    HD2  PHE  43           HD2      PHE  43   5.495  -9.016   6.317
  363    HE1  PHE  43           HE1      PHE  43   0.854 -10.741   6.603
  364    HE2  PHE  43           HE2      PHE  43   3.779  -7.755   7.589
  365    HZ   PHE  43           HZ       PHE  43   1.459  -8.617   7.733
  366    H    LEU  44           H        LEU  44   8.204 -12.432   5.520
  367    HA   LEU  44           HA       LEU  44   8.654 -13.827   3.155
  368   1HB   LEU  44          1HB       LEU  44  10.266 -12.654   4.967
  369   2HB   LEU  44          2HB       LEU  44  10.579 -14.330   5.401
  370    HG   LEU  44           HG       LEU  44  10.914 -13.079   2.656
  371   1HD1  LEU  44          1HD1      LEU  44  12.845 -14.099   4.755
  372   2HD1  LEU  44          2HD1      LEU  44  13.318 -13.786   3.086
  373   3HD1  LEU  44          3HD1      LEU  44  12.734 -12.466   4.098
  374   1HD2  LEU  44          1HD2      LEU  44  11.058 -15.936   3.628
  375   2HD2  LEU  44          2HD2      LEU  44  10.236 -15.296   2.205
  376   3HD2  LEU  44          3HD2      LEU  44  11.994 -15.410   2.229
  377    H    GLU  45           H        GLU  45   7.859 -15.130   6.313
  378    HA   GLU  45           HA       GLU  45   8.541 -17.874   5.596
  379   1HB   GLU  45          1HB       GLU  45   6.873 -16.799   7.885
  380   2HB   GLU  45          2HB       GLU  45   7.480 -18.449   7.743
  381   1HG   GLU  45          1HG       GLU  45   9.276 -16.010   7.746
  382   2HG   GLU  45          2HG       GLU  45   8.890 -16.933   9.199
  383    H    GLU  46           H        GLU  46   5.551 -15.969   5.808
  384    HA   GLU  46           HA       GLU  46   3.909 -18.271   5.017
  385   1HB   GLU  46          1HB       GLU  46   3.132 -15.349   5.220
  386   2HB   GLU  46          2HB       GLU  46   2.036 -16.729   5.161
  387   1HG   GLU  46          1HG       GLU  46   2.836 -17.539   7.297
  388   2HG   GLU  46          2HG       GLU  46   4.111 -16.320   7.332
  389    H    ILE  47           H        ILE  47   5.627 -18.167   2.991
  390    HA   ILE  47           HA       ILE  47   4.085 -16.871   0.765
  391    HB   ILE  47           HB       ILE  47   7.085 -16.953   1.183
  392   1HG1  ILE  47          1HG1      ILE  47   5.157 -14.702   0.517
  393   2HG1  ILE  47          2HG1      ILE  47   5.733 -15.069   2.140
  394   1HG2  ILE  47          1HG2      ILE  47   5.481 -16.480  -1.346
  395   2HG2  ILE  47          2HG2      ILE  47   7.134 -15.900  -1.155
  396   3HG2  ILE  47          3HG2      ILE  47   6.798 -17.626  -1.104
  397   1HD1  ILE  47          1HD1      ILE  47   8.109 -14.841   1.123
  398   2HD1  ILE  47          2HD1      ILE  47   7.296 -14.035  -0.218
  399   3HD1  ILE  47          3HD1      ILE  47   7.186 -13.364   1.407
  400    H    LYS  48           H        LYS  48   3.413 -18.316  -0.699
  401    HA   LYS  48           HA       LYS  48   4.481 -21.090  -0.619
  402   1HB   LYS  48          1HB       LYS  48   2.034 -19.779  -1.804
  403   2HB   LYS  48          2HB       LYS  48   2.534 -21.384  -2.336
  404   1HG   LYS  48          1HG       LYS  48   0.870 -21.450  -0.469
  405   2HG   LYS  48          2HG       LYS  48   2.396 -22.234  -0.059
  406   1HD   LYS  48          1HD       LYS  48   3.114 -20.378   1.252
  407   2HD   LYS  48          2HD       LYS  48   1.839 -19.340   0.612
  408   1HE   LYS  48          1HE       LYS  48   1.268 -20.113   2.880
  409   2HE   LYS  48          2HE       LYS  48   0.136 -20.767   1.696
  410   1HZ   LYS  48          1HZ       LYS  48   2.539 -22.237   2.614
  411   2HZ   LYS  48          2HZ       LYS  48   1.024 -22.393   3.359
  412   3HZ   LYS  48          3HZ       LYS  48   1.219 -22.844   1.733
  413    H    GLU  49           H        GLU  49   3.655 -18.706  -3.176
  414    HA   GLU  49           HA       GLU  49   5.264 -20.080  -5.156
  415   1HB   GLU  49          1HB       GLU  49   4.142 -17.264  -5.134
  416   2HB   GLU  49          2HB       GLU  49   4.838 -18.068  -6.541
  417   1HG   GLU  49          1HG       GLU  49   3.108 -19.934  -6.111
  418   2HG   GLU  49          2HG       GLU  49   2.312 -18.777  -5.043
  419    H    GLN  50           H        GLN  50   7.458 -20.174  -4.860
  420    HA   GLN  50           HA       GLN  50   8.901 -17.943  -3.595
  421   1HB   GLN  50          1HB       GLN  50   9.815 -20.587  -4.765
  422   2HB   GLN  50          2HB       GLN  50  10.903 -19.414  -4.022
  423   1HG   GLN  50          1HG       GLN  50   9.566 -19.535  -1.928
  424   2HG   GLN  50          2HG       GLN  50   8.549 -20.770  -2.671
  425   1HE2  GLN  50          1HE2      GLN  50  10.441 -22.370  -3.985
  426   2HE2  GLN  50          2HE2      GLN  50  11.503 -23.052  -2.850
  427    H    GLU  51           H        GLU  51   8.146 -19.069  -6.798
  428    HA   GLU  51           HA       GLU  51  10.324 -17.674  -8.129
  429   1HB   GLU  51          1HB       GLU  51   8.914 -18.049 -10.200
  430   2HB   GLU  51          2HB       GLU  51   9.280 -19.526  -9.307
  431   1HG   GLU  51          1HG       GLU  51   7.104 -19.601  -8.338
  432   2HG   GLU  51          2HG       GLU  51   6.747 -17.946  -8.833
  433    H    VAL  52           H        VAL  52   7.301 -16.643  -6.804
  434    HA   VAL  52           HA       VAL  52   7.048 -14.259  -8.484
  435    HB   VAL  52           HB       VAL  52   5.923 -15.026  -5.767
  436   1HG1  VAL  52          1HG1      VAL  52   5.564 -12.518  -7.422
  437   2HG1  VAL  52          2HG1      VAL  52   4.391 -13.022  -6.205
  438   3HG1  VAL  52          3HG1      VAL  52   6.046 -12.640  -5.730
  439   1HG2  VAL  52          1HG2      VAL  52   5.123 -16.178  -7.907
  440   2HG2  VAL  52          2HG2      VAL  52   3.877 -15.393  -6.938
  441   3HG2  VAL  52          3HG2      VAL  52   4.485 -14.608  -8.395
  442    H    VAL  53           H        VAL  53   8.343 -14.957  -5.205
  443    HA   VAL  53           HA       VAL  53   9.231 -12.306  -4.690
  444    HB   VAL  53           HB       VAL  53  10.359 -14.957  -3.737
  445   1HG1  VAL  53          1HG1      VAL  53  10.790 -12.100  -2.833
  446   2HG1  VAL  53          2HG1      VAL  53  11.144 -13.487  -1.803
  447   3HG1  VAL  53          3HG1      VAL  53  12.012 -13.274  -3.323
  448   1HG2  VAL  53          1HG2      VAL  53   7.960 -14.566  -3.209
  449   2HG2  VAL  53          2HG2      VAL  53   8.968 -14.555  -1.761
  450   3HG2  VAL  53          3HG2      VAL  53   8.395 -13.034  -2.449
  451    H    ASP  54           H        ASP  54  10.664 -14.968  -6.493
  452    HA   ASP  54           HA       ASP  54  13.317 -13.964  -6.677
  453   1HB   ASP  54          1HB       ASP  54  12.581 -16.268  -7.335
  454   2HB   ASP  54          2HB       ASP  54  11.838 -15.572  -8.776
  455    H    LYS  55           H        LYS  55  10.505 -13.503  -8.858
  456    HA   LYS  55           HA       LYS  55  11.985 -11.836 -10.690
  457   1HB   LYS  55          1HB       LYS  55   9.002 -12.151 -10.222
  458   2HB   LYS  55          2HB       LYS  55   9.685 -11.200 -11.541
  459   1HG   LYS  55          1HG       LYS  55  10.561 -14.065 -11.181
  460   2HG   LYS  55          2HG       LYS  55   9.013 -13.725 -11.951
  461   1HD   LYS  55          1HD       LYS  55  10.171 -12.247 -13.585
  462   2HD   LYS  55          2HD       LYS  55  11.715 -12.668 -12.845
  463   1HE   LYS  55          1HE       LYS  55   9.841 -14.800 -13.873
  464   2HE   LYS  55          2HE       LYS  55  11.003 -14.008 -14.936
  465   1HZ   LYS  55          1HZ       LYS  55  12.714 -14.605 -13.193
  466   2HZ   LYS  55          2HZ       LYS  55  11.541 -15.638 -12.527
  467   3HZ   LYS  55          3HZ       LYS  55  12.094 -15.889 -14.113
  468    H    VAL  56           H        VAL  56  10.339 -11.154  -7.678
  469    HA   VAL  56           HA       VAL  56  10.050  -8.299  -8.055
  470    HB   VAL  56           HB       VAL  56  10.426  -9.990  -5.566
  471   1HG1  VAL  56          1HG1      VAL  56   9.791  -7.054  -5.949
  472   2HG1  VAL  56          2HG1      VAL  56   9.434  -7.918  -4.455
  473   3HG1  VAL  56          3HG1      VAL  56  11.101  -7.760  -5.003
  474   1HG2  VAL  56          1HG2      VAL  56   8.355 -10.338  -6.987
  475   2HG2  VAL  56          2HG2      VAL  56   8.030  -9.794  -5.342
  476   3HG2  VAL  56          3HG2      VAL  56   7.946  -8.651  -6.681
  477    H    MET  57           H        MET  57  12.539 -10.199  -6.300
  478    HA   MET  57           HA       MET  57  14.312  -8.081  -5.798
  479   1HB   MET  57          1HB       MET  57  14.897 -10.991  -6.421
  480   2HB   MET  57          2HB       MET  57  16.102  -9.857  -5.805
  481   1HG   MET  57          1HG       MET  57  13.472 -10.366  -4.397
  482   2HG   MET  57          2HG       MET  57  14.936 -11.284  -4.043
  483   1HE   MET  57          1HE       MET  57  14.448 -10.658  -1.728
  484   2HE   MET  57          2HE       MET  57  14.799  -9.107  -0.953
  485   3HE   MET  57          3HE       MET  57  13.287  -9.337  -1.827
  486    H    GLU  58           H        GLU  58  13.654  -9.684  -8.834
  487    HA   GLU  58           HA       GLU  58  16.035  -8.450 -10.104
  488   1HB   GLU  58          1HB       GLU  58  13.839 -10.284 -11.097
  489   2HB   GLU  58          2HB       GLU  58  14.938  -9.480 -12.217
  490   1HG   GLU  58          1HG       GLU  58  15.916 -11.134  -9.879
  491   2HG   GLU  58          2HG       GLU  58  15.637 -11.821 -11.480
  492    H    THR  59           H        THR  59  12.546  -7.943  -9.908
  493    HA   THR  59           HA       THR  59  12.557  -5.888 -11.963
  494    HB   THR  59           HB       THR  59  10.583  -5.943  -9.679
  495    HG1  THR  59           HG1      THR  59  10.993  -8.099 -10.549
  496   1HG2  THR  59          1HG2      THR  59  10.508  -4.194 -11.491
  497   2HG2  THR  59          2HG2      THR  59  10.226  -5.489 -12.653
  498   3HG2  THR  59          3HG2      THR  59   9.044  -5.172 -11.384
  499    H    LEU  60           H        LEU  60  12.717  -5.743  -8.354
  500    HA   LEU  60           HA       LEU  60  13.035  -2.895  -8.238
  501   1HB   LEU  60          1HB       LEU  60  13.821  -5.218  -6.484
  502   2HB   LEU  60          2HB       LEU  60  14.468  -3.618  -6.127
  503    HG   LEU  60           HG       LEU  60  12.172  -2.711  -6.035
  504   1HD1  LEU  60          1HD1      LEU  60  11.467  -5.580  -6.671
  505   2HD1  LEU  60          2HD1      LEU  60  10.313  -4.472  -5.931
  506   3HD1  LEU  60          3HD1      LEU  60  10.971  -4.121  -7.528
  507   1HD2  LEU  60          1HD2      LEU  60  13.376  -3.801  -4.033
  508   2HD2  LEU  60          2HD2      LEU  60  11.630  -3.599  -3.898
  509   3HD2  LEU  60          3HD2      LEU  60  12.305  -5.179  -4.292
  510    H    ASP  61           H        ASP  61  15.539  -5.467  -8.214
  511    HA   ASP  61           HA       ASP  61  17.784  -3.810  -8.443
  512   1HB   ASP  61          1HB       ASP  61  17.749  -6.341  -8.212
  513   2HB   ASP  61          2HB       ASP  61  17.446  -6.417  -9.948
  514    H    GLU  62           H        GLU  62  15.312  -4.487 -10.791
  515    HA   GLU  62           HA       GLU  62  16.921  -3.196 -12.955
  516   1HB   GLU  62          1HB       GLU  62  14.358  -4.756 -12.931
  517   2HB   GLU  62          2HB       GLU  62  14.949  -3.934 -14.366
  518   1HG   GLU  62          1HG       GLU  62  16.622  -5.942 -12.846
  519   2HG   GLU  62          2HG       GLU  62  15.570  -6.411 -14.182
  520    H    ASP  63           H        ASP  63  16.020  -1.672 -10.890
  521    HA   ASP  63           HA       ASP  63  13.652  -0.213 -10.941
  522   1HB   ASP  63          1HB       ASP  63  15.409   0.319  -9.401
  523   2HB   ASP  63          2HB       ASP  63  16.463   0.850 -10.711
  524    H    GLY  64           H        GLY  64  16.377  -0.038 -13.185
  525   1HA   GLY  64          1HA       GLY  64  16.669   1.046 -15.219
  526   2HA   GLY  64          2HA       GLY  64  14.956   0.649 -15.445
  527    H    ASP  65           H        ASP  65  14.783   2.613 -12.840
  528    HA   ASP  65           HA       ASP  65  14.487   5.045 -14.543
  529   1HB   ASP  65          1HB       ASP  65  12.532   4.116 -13.201
  530   2HB   ASP  65          2HB       ASP  65  13.388   4.656 -11.756
  531    H    GLY  66           H        GLY  66  16.197   3.958 -11.513
  532   1HA   GLY  66          1HA       GLY  66  18.269   5.010 -10.885
  533   2HA   GLY  66          2HA       GLY  66  17.710   6.499 -11.644
  534    H    GLU  67           H        GLU  67  14.987   6.124 -10.400
  535    HA   GLU  67           HA       GLU  67  15.577   6.392  -7.505
  536   1HB   GLU  67          1HB       GLU  67  14.160   8.558  -9.103
  537   2HB   GLU  67          2HB       GLU  67  14.360   8.544  -7.355
  538   1HG   GLU  67          1HG       GLU  67  16.127   9.919  -8.055
  539   2HG   GLU  67          2HG       GLU  67  16.912   8.352  -7.877
  540    H    CYS  68           H        CYS  68  13.935   5.390  -6.343
  541    HA   CYS  68           HA       CYS  68  11.400   4.749  -7.802
  542   1HB   CYS  68          1HB       CYS  68  12.215   3.542  -5.157
  543   2HB   CYS  68          2HB       CYS  68  11.155   2.878  -6.398
  544    HG   CYS  68           HG       CYS  68  13.121   1.942  -7.585
  545    H    ASP  69           H        ASP  69   9.595   5.853  -7.235
  546    HA   ASP  69           HA       ASP  69   9.693   7.735  -4.984
  547   1HB   ASP  69          1HB       ASP  69   7.421   8.385  -5.796
  548   2HB   ASP  69          2HB       ASP  69   8.647   8.455  -7.062
  549    H    PHE  70           H        PHE  70   7.235   7.802  -3.909
  550    HA   PHE  70           HA       PHE  70   7.174   5.414  -2.232
  551   1HB   PHE  70          1HB       PHE  70   6.610   7.890  -1.586
  552   2HB   PHE  70          2HB       PHE  70   5.039   7.560  -2.308
  553    HD1  PHE  70           HD1      PHE  70   3.835   5.364  -1.489
  554    HD2  PHE  70           HD2      PHE  70   6.964   7.363   0.670
  555    HE1  PHE  70           HE1      PHE  70   3.083   4.284   0.615
  556    HE2  PHE  70           HE2      PHE  70   6.211   6.278   2.765
  557    HZ   PHE  70           HZ       PHE  70   4.274   4.737   2.738
  558    H    GLN  71           H        GLN  71   5.289   6.687  -4.931
  559    HA   GLN  71           HA       GLN  71   3.077   4.898  -4.754
  560   1HB   GLN  71          1HB       GLN  71   3.285   6.857  -6.339
  561   2HB   GLN  71          2HB       GLN  71   4.392   5.882  -7.305
  562   1HG   GLN  71          1HG       GLN  71   2.701   4.286  -7.822
  563   2HG   GLN  71          2HG       GLN  71   1.621   4.914  -6.577
  564   1HE2  GLN  71          2HE2      GLN  71   1.165   4.705  -9.562
  565   2HE2  GLN  71          1HE2      GLN  71   0.795   6.285 -10.061
  566    H    GLU  72           H        GLU  72   6.317   4.508  -6.146
  567    HA   GLU  72           HA       GLU  72   5.783   1.865  -7.223
  568   1HB   GLU  72          1HB       GLU  72   8.364   3.329  -6.590
  569   2HB   GLU  72          2HB       GLU  72   8.310   1.736  -7.345
  570   1HG   GLU  72          1HG       GLU  72   6.860   4.143  -8.470
  571   2HG   GLU  72          2HG       GLU  72   8.489   3.682  -8.965
  572    H    PHE  73           H        PHE  73   6.619   3.101  -4.104
  573    HA   PHE  73           HA       PHE  73   7.560   0.529  -2.997
  574   1HB   PHE  73          1HB       PHE  73   8.254   2.677  -1.954
  575   2HB   PHE  73          2HB       PHE  73   6.564   3.075  -1.655
  576    HD1  PHE  73           HD1      PHE  73   8.915   0.202  -1.096
  577    HD2  PHE  73           HD2      PHE  73   5.756   2.636   0.496
  578    HE1  PHE  73           HE1      PHE  73   9.026  -1.053   1.042
  579    HE2  PHE  73           HE2      PHE  73   5.865   1.384   2.632
  580    HZ   PHE  73           HZ       PHE  73   7.501  -0.462   2.907
  581    H    MET  74           H        MET  74   4.435   2.225  -3.116
  582    HA   MET  74           HA       MET  74   3.158   0.163  -1.515
  583   1HB   MET  74          1HB       MET  74   2.192   2.345  -3.357
  584   2HB   MET  74          2HB       MET  74   1.060   1.084  -2.867
  585   1HG   MET  74          1HG       MET  74   2.720   2.470  -0.775
  586   2HG   MET  74          2HG       MET  74   1.281   3.266  -1.408
  587   1HE   MET  74          1HE       MET  74   2.147   2.079   1.558
  588   2HE   MET  74          2HE       MET  74   1.354   0.563   2.011
  589   3HE   MET  74          3HE       MET  74   2.722   0.549   0.900
  590    H    ALA  75           H        ALA  75   3.201   0.658  -5.120
  591    HA   ALA  75           HA       ALA  75   1.873  -1.730  -5.764
  592   1HB   ALA  75          1HB       ALA  75   4.132  -0.315  -7.201
  593   2HB   ALA  75          2HB       ALA  75   3.154  -1.601  -7.909
  594   3HB   ALA  75          3HB       ALA  75   2.403  -0.071  -7.453
  595    H    PHE  76           H        PHE  76   5.415  -1.317  -5.279
  596    HA   PHE  76           HA       PHE  76   5.908  -4.108  -5.801
  597   1HB   PHE  76          1HB       PHE  76   7.531  -1.877  -4.599
  598   2HB   PHE  76          2HB       PHE  76   8.116  -3.531  -4.435
  599    HD1  PHE  76           HD1      PHE  76   7.764  -4.940  -6.797
  600    HD2  PHE  76           HD2      PHE  76   8.439  -0.711  -6.419
  601    HE1  PHE  76           HE1      PHE  76   8.605  -4.860  -9.117
  602    HE2  PHE  76           HE2      PHE  76   9.288  -0.640  -8.741
  603    HZ   PHE  76           HZ       PHE  76   9.371  -2.713 -10.093
  604    H    VAL  77           H        VAL  77   5.219  -2.287  -2.865
  605    HA   VAL  77           HA       VAL  77   5.814  -4.401  -1.011
  606    HB   VAL  77           HB       VAL  77   3.999  -1.982  -0.891
  607   1HG1  VAL  77          1HG1      VAL  77   4.383  -4.170   1.160
  608   2HG1  VAL  77          2HG1      VAL  77   3.907  -2.536   1.625
  609   3HG1  VAL  77          3HG1      VAL  77   2.871  -3.488   0.561
  610   1HG2  VAL  77          1HG2      VAL  77   6.625  -1.963  -0.765
  611   2HG2  VAL  77          2HG2      VAL  77   5.701  -1.022   0.405
  612   3HG2  VAL  77          3HG2      VAL  77   6.378  -2.584   0.866
  613    H    SER  78           H        SER  78   3.017  -3.657  -3.014
  614    HA   SER  78           HA       SER  78   1.245  -5.567  -1.749
  615   1HB   SER  78          1HB       SER  78   0.993  -4.690  -4.623
  616   2HB   SER  78          2HB       SER  78  -0.280  -5.041  -3.457
  617    HG   SER  78           HG       SER  78   1.217  -3.118  -2.443
  618    H    MET  79           H        MET  79   3.073  -5.666  -4.842
  619    HA   MET  79           HA       MET  79   2.417  -8.237  -5.661
  620   1HB   MET  79          1HB       MET  79   5.026  -6.726  -5.878
  621   2HB   MET  79          2HB       MET  79   4.769  -8.287  -6.660
  622   1HG   MET  79          1HG       MET  79   2.869  -7.399  -7.902
  623   2HG   MET  79          2HG       MET  79   3.003  -5.857  -7.060
  624   1HE   MET  79          1HE       MET  79   3.710  -7.812 -10.030
  625   2HE   MET  79          2HE       MET  79   5.326  -7.409 -10.622
  626   3HE   MET  79          3HE       MET  79   5.135  -8.442  -9.208
  627    H    VAL  80           H        VAL  80   4.868  -7.337  -3.241
  628    HA   VAL  80           HA       VAL  80   5.757 -10.084  -2.916
  629    HB   VAL  80           HB       VAL  80   6.118  -7.624  -1.176
  630   1HG1  VAL  80          1HG1      VAL  80   7.155 -10.452  -0.901
  631   2HG1  VAL  80          2HG1      VAL  80   8.001  -9.080  -0.185
  632   3HG1  VAL  80          3HG1      VAL  80   6.354  -9.460   0.317
  633   1HG2  VAL  80          1HG2      VAL  80   7.934  -9.108  -3.103
  634   2HG2  VAL  80          2HG2      VAL  80   7.253  -7.499  -3.339
  635   3HG2  VAL  80          3HG2      VAL  80   8.449  -7.773  -2.072
  636    H    THR  81           H        THR  81   3.648  -7.901  -1.023
  637    HA   THR  81           HA       THR  81   2.967  -9.828   0.986
  638    HB   THR  81           HB       THR  81   1.135  -7.629   0.001
  639    HG1  THR  81           HG1      THR  81   2.987  -6.558   0.303
  640   1HG2  THR  81          1HG2      THR  81   0.305  -9.212   1.736
  641   2HG2  THR  81          2HG2      THR  81   1.667  -8.763   2.762
  642   3HG2  THR  81          3HG2      THR  81   0.446  -7.562   2.341
  643    H    THR  82           H        THR  82   1.517  -8.982  -2.137
  644    HA   THR  82           HA       THR  82  -0.673 -10.870  -1.878
  645    HB   THR  82           HB       THR  82  -1.004 -10.408  -4.312
  646    HG1  THR  82           HG1      THR  82   0.391  -8.976  -5.298
  647   1HG2  THR  82          1HG2      THR  82  -0.565  -8.048  -2.468
  648   2HG2  THR  82          2HG2      THR  82  -1.394  -7.936  -4.021
  649   3HG2  THR  82          3HG2      THR  82  -2.070  -8.930  -2.730
  650    H    ALA  83           H        ALA  83   2.658 -11.117  -2.842
  651    HA   ALA  83           HA       ALA  83   2.569 -13.306  -4.632
  652   1HB   ALA  83          1HB       ALA  83   4.653 -12.050  -3.907
  653   2HB   ALA  83          2HB       ALA  83   4.605 -12.974  -2.407
  654   3HB   ALA  83          3HB       ALA  83   4.833 -13.803  -3.947
  655    H    CYS  84           H        CYS  84   2.107 -13.143  -1.167
  656    HA   CYS  84           HA       CYS  84   2.207 -16.016  -0.734
  657   1HB   CYS  84          1HB       CYS  84   2.595 -14.608   1.173
  658   2HB   CYS  84          2HB       CYS  84   1.101 -13.713   0.894
  659    HG   CYS  84           HG       CYS  84   1.215 -16.652   1.951
  660    H    HIS  85           H        HIS  85   0.467 -17.467  -0.706
  661    HA   HIS  85           HA       HIS  85  -1.734 -17.003  -2.415
  662   1HB   HIS  85          1HB       HIS  85  -0.838 -19.244  -1.507
  663   2HB   HIS  85          2HB       HIS  85  -1.829 -18.929  -0.084
  664    HD1  HIS  85           HD1      HIS  85  -3.247 -17.657  -3.236
  665    HD2  HIS  85           HD2      HIS  85  -3.462 -21.185  -1.027
  666    HE1  HIS  85           HE1      HIS  85  -5.231 -18.948  -4.139
  667    H    GLU  86           H        GLU  86  -4.071 -17.673  -1.081
  668    HA   GLU  86           HA       GLU  86  -5.047 -15.221  -0.145
  669   1HB   GLU  86          1HB       GLU  86  -6.768 -16.738   1.120
  670   2HB   GLU  86          2HB       GLU  86  -6.704 -16.810  -0.640
  671   1HG   GLU  86          1HG       GLU  86  -5.397 -18.820  -0.599
  672   2HG   GLU  86          2HG       GLU  86  -5.130 -18.685   1.139
  673    H    PHE  87           H        PHE  87  -3.566 -14.261   1.315
  674    HA   PHE  87           HA       PHE  87  -2.454 -15.489   3.611
  675   1HB   PHE  87          1HB       PHE  87  -2.508 -13.012   4.499
  676   2HB   PHE  87          2HB       PHE  87  -1.517 -13.403   3.094
  677    HD1  PHE  87           HD1      PHE  87  -2.330 -12.888   0.796
  678    HD2  PHE  87           HD2      PHE  87  -4.455 -11.615   4.304
  679    HE1  PHE  87           HE1      PHE  87  -3.609 -11.262  -0.570
  680    HE2  PHE  87           HE2      PHE  87  -5.735  -9.989   2.937
  681    HZ   PHE  87           HZ       PHE  87  -5.313  -9.813   0.500
  682    H    PHE  88           H        PHE  88  -5.676 -14.353   2.981
  683    HA   PHE  88           HA       PHE  88  -6.676 -13.887   5.576
  684   1HB   PHE  88          1HB       PHE  88  -8.047 -15.327   3.284
  685   2HB   PHE  88          2HB       PHE  88  -8.859 -14.630   4.687
  686    HD1  PHE  88           HD1      PHE  88  -8.281 -12.095   5.181
  687    HD2  PHE  88           HD2      PHE  88  -7.807 -14.001   1.360
  688    HE1  PHE  88           HE1      PHE  88  -8.332  -9.880   4.068
  689    HE2  PHE  88           HE2      PHE  88  -7.859 -11.785   0.248
  690    HZ   PHE  88           HZ       PHE  88  -8.123  -9.724   1.602
  691    H    GLU  89           H        GLU  89  -6.128 -16.963   3.914
  692    HA   GLU  89           HA       GLU  89  -7.116 -18.494   6.217
  693   1HB   GLU  89          1HB       GLU  89  -7.322 -19.259   3.802
  694   2HB   GLU  89          2HB       GLU  89  -5.580 -19.538   3.826
  695   1HG   GLU  89          1HG       GLU  89  -5.898 -21.032   5.811
  696   2HG   GLU  89          2HG       GLU  89  -7.642 -20.836   5.629
  697    H    HIS  90           H        HIS  90  -5.416 -17.185   7.543
  698    HA   HIS  90           HA       HIS  90  -2.637 -18.009   7.281
  699   1HB   HIS  90          1HB       HIS  90  -3.271 -15.837   8.286
  700   2HB   HIS  90          2HB       HIS  90  -4.076 -16.688   9.604
  701    HD1  HIS  90           HD1      HIS  90  -2.182 -18.751  10.513
  702    HD2  HIS  90           HD2      HIS  90  -0.818 -15.024   9.240
  703    HE1  HIS  90           HE1      HIS  90   0.116 -18.444  11.531
  704    H    GLU  91           H        GLU  91  -1.791 -19.891   8.032
  705    HA   GLU  91           HA       GLU  91  -3.298 -21.961   9.201
  706   1HB   GLU  91          1HB       GLU  91  -0.334 -21.362   9.287
  707   2HB   GLU  91          2HB       GLU  91  -1.022 -22.833   9.976
  708   1HG   GLU  91          1HG       GLU  91  -2.002 -23.410   7.791
  709   2HG   GLU  91          2HG       GLU  91  -1.330 -21.934   7.096
  710   1H    MET   0          1H        MET   0   9.806  -7.327  13.429
  711   2H    MET   0          2H        MET   0  10.190  -7.727  15.035
  712   3H    MET   0          3H        MET   0   9.438  -8.872  14.035
  713    HA   MET   0           HA       MET   0   7.430  -7.592  13.951
  714   1HB   MET   0          1HB       MET   0   8.531  -7.871  16.765
  715   2HB   MET   0          2HB       MET   0   6.826  -7.671  16.362
  716   1HG   MET   0          1HG       MET   0   7.108 -10.016  16.608
  717   2HG   MET   0          2HG       MET   0   7.118  -9.751  14.864
  718   1HE   MET   0          1HE       MET   0   7.815 -12.019  14.922
  719   2HE   MET   0          2HE       MET   0   9.501 -12.508  14.778
  720   3HE   MET   0          3HE       MET   0   8.719 -12.525  16.357
  721    H    SER   1           H        SER   1   8.586  -5.509  13.009
  722    HA   SER   1           HA       SER   1   9.039  -3.378  14.962
  723   1HB   SER   1          1HB       SER   1   9.526  -1.993  13.071
  724   2HB   SER   1          2HB       SER   1  10.162  -3.585  12.663
  725    HG   SER   1           HG       SER   1   8.136  -2.149  11.523
  726    H    GLU   2           H        GLU   2   7.748  -1.234  14.545
  727    HA   GLU   2           HA       GLU   2   5.024  -1.686  15.211
  728   1HB   GLU   2          1HB       GLU   2   6.409   0.753  14.061
  729   2HB   GLU   2          2HB       GLU   2   4.735   0.759  14.618
  730   1HG   GLU   2          1HG       GLU   2   6.102   1.538  16.446
  731   2HG   GLU   2          2HG       GLU   2   5.567  -0.094  16.848
  732    H    LEU   3           H        LEU   3   6.621  -1.193  12.110
  733    HA   LEU   3           HA       LEU   3   4.308  -0.765  10.519
  734   1HB   LEU   3          1HB       LEU   3   6.950  -0.776   9.976
  735   2HB   LEU   3          2HB       LEU   3   6.564  -2.381   9.370
  736    HG   LEU   3           HG       LEU   3   5.225   0.212   8.534
  737   1HD1  LEU   3          1HD1      LEU   3   7.581  -0.274   7.698
  738   2HD1  LEU   3          2HD1      LEU   3   6.909  -1.689   6.889
  739   3HD1  LEU   3          3HD1      LEU   3   6.358  -0.075   6.443
  740   1HD2  LEU   3          1HD2      LEU   3   4.734  -2.687   7.817
  741   2HD2  LEU   3          2HD2      LEU   3   3.569  -1.502   8.409
  742   3HD2  LEU   3          3HD2      LEU   3   4.214  -1.363   6.774
  743    H    GLU   4           H        GLU   4   5.994  -3.842  11.307
  744    HA   GLU   4           HA       GLU   4   4.351  -5.575   9.854
  745   1HB   GLU   4          1HB       GLU   4   5.567  -6.008  12.600
  746   2HB   GLU   4          2HB       GLU   4   4.911  -7.292  11.582
  747   1HG   GLU   4          1HG       GLU   4   6.512  -6.495   9.766
  748   2HG   GLU   4          2HG       GLU   4   7.283  -5.505  11.005
  749    H    LYS   5           H        LYS   5   3.864  -4.347  13.150
  750    HA   LYS   5           HA       LYS   5   1.474  -5.614  13.872
  751   1HB   LYS   5          1HB       LYS   5   2.836  -3.995  15.249
  752   2HB   LYS   5          2HB       LYS   5   2.068  -2.688  14.346
  753   1HG   LYS   5          1HG       LYS   5  -0.134  -3.396  15.095
  754   2HG   LYS   5          2HG       LYS   5   0.553  -4.814  15.889
  755   1HD   LYS   5          1HD       LYS   5   1.702  -3.466  17.502
  756   2HD   LYS   5          2HD       LYS   5   1.361  -1.986  16.604
  757   1HE   LYS   5          1HE       LYS   5  -0.762  -3.762  17.842
  758   2HE   LYS   5          2HE       LYS   5  -0.138  -2.289  18.584
  759   1HZ   LYS   5          1HZ       LYS   5  -0.839  -1.728  15.930
  760   2HZ   LYS   5          2HZ       LYS   5  -2.144  -2.533  16.656
  761   3HZ   LYS   5          3HZ       LYS   5  -1.529  -1.112  17.356
  762    H    ALA   6           H        ALA   6   1.935  -2.653  11.963
  763    HA   ALA   6           HA       ALA   6  -0.903  -2.245  11.459
  764   1HB   ALA   6          1HB       ALA   6   1.683  -0.971  10.650
  765   2HB   ALA   6          2HB       ALA   6   0.273  -0.647   9.646
  766   3HB   ALA   6          3HB       ALA   6   0.254  -0.227  11.358
  767    H    MET   7           H        MET   7   1.750  -3.737   9.584
  768    HA   MET   7           HA       MET   7   0.247  -3.946   7.158
  769   1HB   MET   7          1HB       MET   7   2.723  -5.073   8.255
  770   2HB   MET   7          2HB       MET   7   1.862  -6.276   7.301
  771   1HG   MET   7          1HG       MET   7   2.501  -3.476   6.322
  772   2HG   MET   7          2HG       MET   7   3.479  -4.899   5.961
  773   1HE   MET   7          1HE       MET   7   3.112  -3.895   3.583
  774   2HE   MET   7          2HE       MET   7   1.632  -4.036   2.636
  775   3HE   MET   7          3HE       MET   7   1.769  -2.798   3.893
  776    H    VAL   8           H        VAL   8   0.594  -6.209   9.904
  777    HA   VAL   8           HA       VAL   8  -1.240  -8.154   8.904
  778    HB   VAL   8           HB       VAL   8  -0.693  -7.462  11.812
  779   1HG1  VAL   8          1HG1      VAL   8  -2.613  -8.968  11.439
  780   2HG1  VAL   8          2HG1      VAL   8  -1.592 -10.030  10.469
  781   3HG1  VAL   8          3HG1      VAL   8  -1.272  -9.831  12.192
  782   1HG2  VAL   8          1HG2      VAL   8   1.365  -7.890  10.374
  783   2HG2  VAL   8          2HG2      VAL   8   1.152  -9.005  11.724
  784   3HG2  VAL   8          3HG2      VAL   8   0.730  -9.510  10.088
  785    H    ALA   9           H        ALA   9  -1.676  -5.189  10.787
  786    HA   ALA   9           HA       ALA   9  -4.404  -5.523  11.488
  787   1HB   ALA   9          1HB       ALA   9  -2.799  -3.679  12.238
  788   2HB   ALA   9          2HB       ALA   9  -3.148  -2.888  10.701
  789   3HB   ALA   9          3HB       ALA   9  -4.444  -3.166  11.863
  790    H    LEU  10           H        LEU  10  -2.956  -4.017   8.583
  791    HA   LEU  10           HA       LEU  10  -5.219  -3.124   7.261
  792   1HB   LEU  10          1HB       LEU  10  -2.624  -4.288   6.360
  793   2HB   LEU  10          2HB       LEU  10  -3.890  -4.237   5.139
  794    HG   LEU  10           HG       LEU  10  -4.203  -1.790   5.666
  795   1HD1  LEU  10          1HD1      LEU  10  -3.144  -1.997   7.966
  796   2HD1  LEU  10          2HD1      LEU  10  -1.582  -2.088   7.152
  797   3HD1  LEU  10          3HD1      LEU  10  -2.572  -0.636   7.000
  798   1HD2  LEU  10          1HD2      LEU  10  -2.829  -2.549   3.759
  799   2HD2  LEU  10          2HD2      LEU  10  -2.164  -1.079   4.472
  800   3HD2  LEU  10          3HD2      LEU  10  -1.418  -2.641   4.814
  801    H    ILE  11           H        ILE  11  -4.018  -6.495   7.373
  802    HA   ILE  11           HA       ILE  11  -6.099  -7.575   5.711
  803    HB   ILE  11           HB       ILE  11  -4.296  -8.800   7.815
  804   1HG1  ILE  11          1HG1      ILE  11  -3.351  -9.934   5.819
  805   2HG1  ILE  11          2HG1      ILE  11  -4.516  -9.090   4.800
  806   1HG2  ILE  11          1HG2      ILE  11  -6.518 -10.092   6.215
  807   2HG2  ILE  11          2HG2      ILE  11  -5.163 -11.019   6.860
  808   3HG2  ILE  11          3HG2      ILE  11  -6.251 -10.168   7.956
  809   1HD1  ILE  11          1HD1      ILE  11  -2.675  -7.555   6.625
  810   2HD1  ILE  11          2HD1      ILE  11  -2.134  -8.083   5.033
  811   3HD1  ILE  11          3HD1      ILE  11  -3.513  -6.993   5.178
  812    H    ASP  12           H        ASP  12  -5.779  -7.030   9.191
  813    HA   ASP  12           HA       ASP  12  -8.053  -8.293  10.222
  814   1HB   ASP  12          1HB       ASP  12  -6.237  -6.930  11.424
  815   2HB   ASP  12          2HB       ASP  12  -7.242  -5.521  11.090
  816    H    VAL  13           H        VAL  13  -7.830  -4.910   9.043
  817    HA   VAL  13           HA       VAL  13 -10.727  -4.584   9.155
  818    HB   VAL  13           HB       VAL  13  -8.525  -2.854   7.971
  819   1HG1  VAL  13          1HG1      VAL  13 -11.503  -2.386   8.313
  820   2HG1  VAL  13          2HG1      VAL  13 -10.349  -1.072   8.082
  821   3HG1  VAL  13          3HG1      VAL  13 -10.563  -2.289   6.824
  822   1HG2  VAL  13          1HG2      VAL  13 -10.071  -2.836  10.578
  823   2HG2  VAL  13          2HG2      VAL  13  -8.326  -2.967  10.359
  824   3HG2  VAL  13          3HG2      VAL  13  -9.147  -1.445  10.010
  825    H    PHE  14           H        PHE  14  -8.410  -4.979   6.450
  826    HA   PHE  14           HA       PHE  14 -10.302  -4.666   4.402
  827   1HB   PHE  14          1HB       PHE  14  -7.861  -4.981   4.008
  828   2HB   PHE  14          2HB       PHE  14  -8.037  -6.686   4.424
  829    HD1  PHE  14           HD1      PHE  14  -9.520  -8.164   3.020
  830    HD2  PHE  14           HD2      PHE  14  -8.504  -4.155   1.857
  831    HE1  PHE  14           HE1      PHE  14 -10.212  -8.663   0.692
  832    HE2  PHE  14           HE2      PHE  14  -9.197  -4.657  -0.470
  833    HZ   PHE  14           HZ       PHE  14 -10.050  -6.910  -1.052
  834    H    HIS  15           H        HIS  15  -9.684  -7.402   6.522
  835    HA   HIS  15           HA       HIS  15 -11.507  -9.187   5.085
  836   1HB   HIS  15          1HB       HIS  15  -9.553 -10.076   6.311
  837   2HB   HIS  15          2HB       HIS  15 -10.230  -9.467   7.822
  838    HD1  HIS  15           HD1      HIS  15 -11.658 -11.088   9.060
  839    HD2  HIS  15           HD2      HIS  15 -11.508 -11.983   4.991
  840    HE1  HIS  15           HE1      HIS  15 -12.972 -13.231   8.749
  841    H    GLN  16           H        GLN  16 -11.654  -7.020   7.856
  842    HA   GLN  16           HA       GLN  16 -13.973  -7.968   9.128
  843   1HB   GLN  16          1HB       GLN  16 -12.486  -6.022   9.848
  844   2HB   GLN  16          2HB       GLN  16 -13.384  -5.029   8.700
  845   1HG   GLN  16          1HG       GLN  16 -15.465  -5.453   9.858
  846   2HG   GLN  16          2HG       GLN  16 -14.692  -6.640  10.908
  847   1HE2  GLN  16          2HE2      GLN  16 -15.915  -4.646  12.286
  848   2HE2  GLN  16          1HE2      GLN  16 -14.797  -3.514  12.878
  849    H    TYR  17           H        TYR  17 -13.744  -5.757   6.332
  850    HA   TYR  17           HA       TYR  17 -16.623  -5.532   6.063
  851   1HB   TYR  17          1HB       TYR  17 -14.290  -4.869   4.253
  852   2HB   TYR  17          2HB       TYR  17 -15.961  -4.667   3.727
  853    HD1  TYR  17           HD1      TYR  17 -13.717  -3.828   6.614
  854    HD2  TYR  17           HD2      TYR  17 -17.041  -2.630   4.170
  855    HE1  TYR  17           HE1      TYR  17 -13.826  -1.664   7.821
  856    HE2  TYR  17           HE2      TYR  17 -17.151  -0.468   5.378
  857    HH   TYR  17           HH       TYR  17 -15.183   0.149   8.223
  858    H    SER  18           H        SER  18 -14.090  -7.377   4.364
  859    HA   SER  18           HA       SER  18 -16.196  -8.982   2.996
  860   1HB   SER  18          1HB       SER  18 -14.359  -9.803   1.600
  861   2HB   SER  18          2HB       SER  18 -14.344  -8.042   1.635
  862    HG   SER  18           HG       SER  18 -12.888  -9.455   3.566
  863    H    GLY  19           H        GLY  19 -16.340  -9.678   5.573
  864   1HA   GLY  19          1HA       GLY  19 -14.723 -12.198   5.824
  865   2HA   GLY  19          2HA       GLY  19 -15.233 -11.238   7.218
  866    H    ARG  20           H        ARG  20 -17.778 -10.743   5.451
  867    HA   ARG  20           HA       ARG  20 -19.481 -12.743   6.714
  868   1HB   ARG  20          1HB       ARG  20 -20.143 -10.389   5.825
  869   2HB   ARG  20          2HB       ARG  20 -20.175 -11.155   4.237
  870   1HG   ARG  20          1HG       ARG  20 -21.707 -12.920   5.282
  871   2HG   ARG  20          2HG       ARG  20 -21.856 -11.826   6.658
  872   1HD   ARG  20          1HD       ARG  20 -23.704 -11.414   5.128
  873   2HD   ARG  20          2HD       ARG  20 -22.612 -10.030   5.088
  874    HE   ARG  20           HE       ARG  20 -22.027 -12.033   3.041
  875   1HH1  ARG  20          1HH1      ARG  20 -21.791  -8.933   3.029
  876   2HH1  ARG  20          2HH1      ARG  20 -22.962  -8.545   1.813
  877   1HH2  ARG  20          1HH2      ARG  20 -24.435 -11.683   1.852
  878   2HH2  ARG  20          2HH2      ARG  20 -24.455 -10.102   1.144
  879    H    GLU  21           H        GLU  21 -17.731 -12.662   3.652
  880    HA   GLU  21           HA       GLU  21 -18.451 -15.523   3.414
  881   1HB   GLU  21          1HB       GLU  21 -18.937 -13.534   1.167
  882   2HB   GLU  21          2HB       GLU  21 -19.068 -15.287   1.014
  883   1HG   GLU  21          1HG       GLU  21 -20.778 -15.221   2.880
  884   2HG   GLU  21          2HG       GLU  21 -20.760 -13.463   2.736
  885    H    GLY  22           H        GLY  22 -16.644 -12.811   1.916
  886   1HA   GLY  22          1HA       GLY  22 -14.536 -12.831   0.864
  887   2HA   GLY  22          2HA       GLY  22 -14.091 -13.901   2.186
  888    H    ASP  23           H        ASP  23 -16.645 -15.113   0.269
  889    HA   ASP  23           HA       ASP  23 -15.406 -17.506  -0.453
  890   1HB   ASP  23          1HB       ASP  23 -17.844 -16.956  -0.774
  891   2HB   ASP  23          2HB       ASP  23 -17.393 -16.020  -2.200
  892    H    LYS  24           H        LYS  24 -15.668 -14.585  -2.505
  893    HA   LYS  24           HA       LYS  24 -13.572 -15.654  -4.305
  894   1HB   LYS  24          1HB       LYS  24 -14.888 -12.933  -4.457
  895   2HB   LYS  24          2HB       LYS  24 -14.129 -13.851  -5.760
  896   1HG   LYS  24          1HG       LYS  24 -15.919 -15.631  -5.364
  897   2HG   LYS  24          2HG       LYS  24 -16.742 -14.443  -4.355
  898   1HD   LYS  24          1HD       LYS  24 -16.055 -14.169  -7.295
  899   2HD   LYS  24          2HD       LYS  24 -17.667 -14.305  -6.593
  900   1HE   LYS  24          1HE       LYS  24 -15.738 -11.992  -6.422
  901   2HE   LYS  24          2HE       LYS  24 -17.409 -11.988  -6.980
  902   1HZ   LYS  24          1HZ       LYS  24 -17.660 -12.906  -4.471
  903   2HZ   LYS  24          2HZ       LYS  24 -16.362 -11.824  -4.295
  904   3HZ   LYS  24          3HZ       LYS  24 -17.846 -11.282  -4.920
  905    H    HIS  25           H        HIS  25 -11.971 -13.703  -4.958
  906    HA   HIS  25           HA       HIS  25 -10.978 -12.366  -2.462
  907   1HB   HIS  25          1HB       HIS  25  -9.599 -14.384  -2.914
  908   2HB   HIS  25          2HB       HIS  25  -9.280 -13.790  -4.544
  909    HD1  HIS  25           HD1      HIS  25  -6.718 -13.950  -3.424
  910    HD2  HIS  25           HD2      HIS  25  -9.181 -10.812  -2.213
  911    HE1  HIS  25           HE1      HIS  25  -5.196 -12.191  -2.418
  912    H    LYS  26           H        LYS  26 -12.609 -11.187  -4.393
  913    HA   LYS  26           HA       LYS  26 -10.718  -9.235  -5.621
  914   1HB   LYS  26          1HB       LYS  26 -13.241 -10.178  -6.996
  915   2HB   LYS  26          2HB       LYS  26 -11.938  -9.197  -7.669
  916   1HG   LYS  26          1HG       LYS  26 -10.380 -11.104  -7.422
  917   2HG   LYS  26          2HG       LYS  26 -11.697 -12.087  -6.783
  918   1HD   LYS  26          1HD       LYS  26 -12.953 -11.711  -8.911
  919   2HD   LYS  26          2HD       LYS  26 -11.548 -10.855  -9.548
  920   1HE   LYS  26          1HE       LYS  26 -11.467 -13.709  -8.531
  921   2HE   LYS  26          2HE       LYS  26 -11.646 -13.274 -10.230
  922   1HZ   LYS  26          1HZ       LYS  26  -9.553 -11.973  -9.985
  923   2HZ   LYS  26          2HZ       LYS  26  -9.360 -12.661  -8.443
  924   3HZ   LYS  26          3HZ       LYS  26  -9.356 -13.650  -9.825
  925    H    LEU  27           H        LEU  27 -11.576  -7.091  -5.751
  926    HA   LEU  27           HA       LEU  27 -14.099  -6.619  -4.182
  927   1HB   LEU  27          1HB       LEU  27 -11.841  -5.962  -3.102
  928   2HB   LEU  27          2HB       LEU  27 -11.763  -4.704  -4.331
  929    HG   LEU  27           HG       LEU  27 -14.009  -3.883  -3.555
  930   1HD1  LEU  27          1HD1      LEU  27 -13.668  -6.201  -1.678
  931   2HD1  LEU  27          2HD1      LEU  27 -14.414  -4.738  -1.036
  932   3HD1  LEU  27          3HD1      LEU  27 -15.134  -5.559  -2.417
  933   1HD2  LEU  27          1HD2      LEU  27 -11.751  -3.006  -2.737
  934   2HD2  LEU  27          2HD2      LEU  27 -13.121  -2.687  -1.674
  935   3HD2  LEU  27          3HD2      LEU  27 -11.995  -3.989  -1.293
  936    H    LYS  28           H        LYS  28 -15.530  -5.081  -5.081
  937    HA   LYS  28           HA       LYS  28 -14.968  -4.385  -7.907
  938   1HB   LYS  28          1HB       LYS  28 -17.470  -4.196  -6.202
  939   2HB   LYS  28          2HB       LYS  28 -17.390  -3.635  -7.872
  940   1HG   LYS  28          1HG       LYS  28 -16.536  -6.005  -8.439
  941   2HG   LYS  28          2HG       LYS  28 -17.099  -6.457  -6.830
  942   1HD   LYS  28          1HD       LYS  28 -18.827  -5.143  -8.949
  943   2HD   LYS  28          2HD       LYS  28 -18.812  -6.871  -8.600
  944   1HE   LYS  28          1HE       LYS  28 -19.348  -6.235  -6.176
  945   2HE   LYS  28          2HE       LYS  28 -19.693  -4.617  -6.788
  946   1HZ   LYS  28          1HZ       LYS  28 -21.245  -5.691  -8.389
  947   2HZ   LYS  28          2HZ       LYS  28 -21.021  -7.154  -7.554
  948   3HZ   LYS  28          3HZ       LYS  28 -21.717  -5.820  -6.765
  949    H    LYS  29           H        LYS  29 -15.241  -2.171  -8.681
  950    HA   LYS  29           HA       LYS  29 -13.973  -0.184  -7.104
  951   1HB   LYS  29          1HB       LYS  29 -15.138   1.392  -8.848
  952   2HB   LYS  29          2HB       LYS  29 -13.941   0.227  -9.413
  953   1HG   LYS  29          1HG       LYS  29 -15.537  -1.169 -10.384
  954   2HG   LYS  29          2HG       LYS  29 -16.815  -0.650  -9.294
  955   1HD   LYS  29          1HD       LYS  29 -16.931   1.527 -10.430
  956   2HD   LYS  29          2HD       LYS  29 -15.631   1.039 -11.516
  957   1HE   LYS  29          1HE       LYS  29 -16.986  -0.727 -12.458
  958   2HE   LYS  29          2HE       LYS  29 -18.246  -0.467 -11.251
  959   1HZ   LYS  29          1HZ       LYS  29 -17.378   1.640 -13.145
  960   2HZ   LYS  29          2HZ       LYS  29 -18.647   0.563 -13.488
  961   3HZ   LYS  29          3HZ       LYS  29 -18.763   1.625 -12.167
  962    H    SER  30           H        SER  30 -17.420  -0.817  -7.669
  963    HA   SER  30           HA       SER  30 -18.504   1.454  -6.391
  964   1HB   SER  30          1HB       SER  30 -19.566  -1.365  -6.630
  965   2HB   SER  30          2HB       SER  30 -20.515  -0.016  -6.011
  966    HG   SER  30           HG       SER  30 -19.193  -0.031  -8.525
  967    H    GLU  31           H        GLU  31 -17.501  -1.664  -4.984
  968    HA   GLU  31           HA       GLU  31 -18.469  -0.874  -2.361
  969   1HB   GLU  31          1HB       GLU  31 -16.634  -3.164  -3.161
  970   2HB   GLU  31          2HB       GLU  31 -17.337  -2.956  -1.557
  971   1HG   GLU  31          1HG       GLU  31 -19.618  -2.953  -2.673
  972   2HG   GLU  31          2HG       GLU  31 -18.805  -3.449  -4.158
  973    H    LEU  32           H        LEU  32 -15.396  -0.920  -4.071
  974    HA   LEU  32           HA       LEU  32 -13.674  -0.269  -1.887
  975   1HB   LEU  32          1HB       LEU  32 -12.669  -0.948  -3.971
  976   2HB   LEU  32          2HB       LEU  32 -13.537   0.294  -4.864
  977    HG   LEU  32           HG       LEU  32 -12.225   2.051  -3.777
  978   1HD1  LEU  32          1HD1      LEU  32 -11.036  -0.275  -2.247
  979   2HD1  LEU  32          2HD1      LEU  32 -10.265   1.307  -2.338
  980   3HD1  LEU  32          3HD1      LEU  32 -11.847   1.143  -1.588
  981   1HD2  LEU  32          1HD2      LEU  32 -10.623  -0.251  -4.913
  982   2HD2  LEU  32          2HD2      LEU  32 -11.248   1.151  -5.780
  983   3HD2  LEU  32          3HD2      LEU  32  -9.941   1.347  -4.612
  984    H    LYS  33           H        LYS  33 -15.555   1.839  -4.111
  985    HA   LYS  33           HA       LYS  33 -14.594   4.279  -3.175
  986   1HB   LYS  33          1HB       LYS  33 -16.201   4.070  -5.045
  987   2HB   LYS  33          2HB       LYS  33 -17.469   3.622  -3.903
  988   1HG   LYS  33          1HG       LYS  33 -17.455   5.774  -2.884
  989   2HG   LYS  33          2HG       LYS  33 -15.932   6.213  -3.658
  990   1HD   LYS  33          1HD       LYS  33 -16.948   6.415  -5.796
  991   2HD   LYS  33          2HD       LYS  33 -18.404   5.567  -5.273
  992   1HE   LYS  33          1HE       LYS  33 -18.745   8.030  -5.434
  993   2HE   LYS  33          2HE       LYS  33 -18.999   7.420  -3.800
  994   1HZ   LYS  33          1HZ       LYS  33 -16.273   8.127  -4.292
  995   2HZ   LYS  33          2HZ       LYS  33 -17.319   9.443  -4.514
  996   3HZ   LYS  33          3HZ       LYS  33 -17.307   8.610  -3.034
  997    H    GLU  34           H        GLU  34 -17.498   2.557  -1.983
  998    HA   GLU  34           HA       GLU  34 -18.031   4.176   0.259
  999   1HB   GLU  34          1HB       GLU  34 -18.264   1.152   0.109
 1000   2HB   GLU  34          2HB       GLU  34 -19.090   2.192   1.270
 1001   1HG   GLU  34          1HG       GLU  34 -20.124   3.401  -0.705
 1002   2HG   GLU  34          2HG       GLU  34 -19.475   2.120  -1.731
 1003    H    LEU  35           H        LEU  35 -15.664   1.551  -0.091
 1004    HA   LEU  35           HA       LEU  35 -14.827   1.568   2.673
 1005   1HB   LEU  35          1HB       LEU  35 -14.397  -0.198   0.755
 1006   2HB   LEU  35          2HB       LEU  35 -12.986   0.799   0.416
 1007    HG   LEU  35           HG       LEU  35 -12.561   0.588   3.021
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.292  -1.835   2.422
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.300  -1.644   3.866
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.654  -0.554   3.577
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.095  -1.615   0.991
 1012   2HD2  LEU  35          2HD2      LEU  35 -10.998  -0.300   1.413
 1013   3HD2  LEU  35          3HD2      LEU  35 -11.328  -1.583   2.579
 1014    H    ILE  36           H        ILE  36 -13.715   3.350  -0.209
 1015    HA   ILE  36           HA       ILE  36 -11.397   4.549   0.940
 1016    HB   ILE  36           HB       ILE  36 -13.330   5.400  -1.225
 1017   1HG1  ILE  36          1HG1      ILE  36 -10.400   4.617  -1.305
 1018   2HG1  ILE  36          2HG1      ILE  36 -11.721   3.479  -1.548
 1019   1HG2  ILE  36          1HG2      ILE  36 -10.891   6.860  -0.181
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.552   7.137  -1.788
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.523   7.497  -0.364
 1022   1HD1  ILE  36          1HD1      ILE  36 -11.663   5.977  -3.217
 1023   2HD1  ILE  36          2HD1      ILE  36 -10.565   4.659  -3.617
 1024   3HD1  ILE  36          3HD1      ILE  36 -12.304   4.382  -3.606
 1025    H    ASN  37           H        ASN  37 -14.837   5.339   1.181
 1026    HA   ASN  37           HA       ASN  37 -14.515   7.942   2.301
 1027   1HB   ASN  37          1HB       ASN  37 -16.772   5.943   2.444
 1028   2HB   ASN  37          2HB       ASN  37 -16.884   7.569   3.121
 1029   1HD2  ASN  37          2HD2      ASN  37 -16.263   5.833   0.039
 1030   2HD2  ASN  37          1HD2      ASN  37 -16.786   7.102  -0.960
 1031    H    ASN  38           H        ASN  38 -15.023   4.778   3.929
 1032    HA   ASN  38           HA       ASN  38 -14.783   6.096   6.557
 1033   1HB   ASN  38          1HB       ASN  38 -16.397   4.187   6.011
 1034   2HB   ASN  38          2HB       ASN  38 -14.988   3.126   6.041
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.197   4.974   8.041
 1036   2HD2  ASN  38          1HD2      ASN  38 -16.540   4.505   9.534
 1037    H    GLU  39           H        GLU  39 -12.462   5.229   4.405
 1038    HA   GLU  39           HA       GLU  39 -10.576   4.351   6.588
 1039   1HB   GLU  39          1HB       GLU  39 -10.602   3.601   3.654
 1040   2HB   GLU  39          2HB       GLU  39  -9.283   3.226   4.762
 1041   1HG   GLU  39          1HG       GLU  39 -11.052   2.097   6.241
 1042   2HG   GLU  39          2HG       GLU  39 -12.131   2.218   4.851
 1043    H    LEU  40           H        LEU  40 -11.144   6.515   3.895
 1044    HA   LEU  40           HA       LEU  40  -8.482   7.810   4.434
 1045   1HB   LEU  40          1HB       LEU  40 -10.082   7.537   1.887
 1046   2HB   LEU  40          2HB       LEU  40  -8.778   8.708   2.057
 1047    HG   LEU  40           HG       LEU  40  -8.260   5.821   2.779
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.451   6.971  -0.006
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.434   5.576   0.356
 1050   3HD1  LEU  40          3HD1      LEU  40  -9.175   5.491   0.621
 1051   1HD2  LEU  40          1HD2      LEU  40  -6.580   8.082   1.635
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.506   7.442   3.277
 1053   3HD2  LEU  40          3HD2      LEU  40  -5.985   6.448   1.920
 1054    H    SER  41           H        SER  41 -11.119   8.266   5.754
 1055    HA   SER  41           HA       SER  41 -12.194  10.758   4.743
 1056   1HB   SER  41          1HB       SER  41 -13.679  10.633   6.527
 1057   2HB   SER  41          2HB       SER  41 -13.193   8.944   6.420
 1058    HG   SER  41           HG       SER  41 -12.962  10.520   8.481
 1059    H    HIS  42           H        HIS  42 -10.143   9.996   7.593
 1060    HA   HIS  42           HA       HIS  42  -9.697  12.640   8.440
 1061   1HB   HIS  42          1HB       HIS  42  -8.992  10.535   9.637
 1062   2HB   HIS  42          2HB       HIS  42  -7.648  10.408   8.502
 1063    HD1  HIS  42           HD1      HIS  42  -9.086  13.283  10.579
 1064    HD2  HIS  42           HD2      HIS  42  -5.422  11.519   9.668
 1065    HE1  HIS  42           HE1      HIS  42  -7.323  14.618  11.813
 1066    H    PHE  43           H        PHE  43  -7.705  10.709   6.174
 1067    HA   PHE  43           HA       PHE  43  -5.836  12.785   5.606
 1068   1HB   PHE  43          1HB       PHE  43  -6.763  10.431   3.936
 1069   2HB   PHE  43          2HB       PHE  43  -5.414  11.477   3.489
 1070    HD1  PHE  43           HD1      PHE  43  -3.457  11.714   5.091
 1071    HD2  PHE  43           HD2      PHE  43  -6.489   8.708   5.554
 1072    HE1  PHE  43           HE1      PHE  43  -1.957  10.433   6.594
 1073    HE2  PHE  43           HE2      PHE  43  -4.990   7.428   7.057
 1074    HZ   PHE  43           HZ       PHE  43  -2.724   8.289   7.578
 1075    H    LEU  44           H        LEU  44  -9.053  12.135   4.399
 1076    HA   LEU  44           HA       LEU  44  -9.132  13.570   2.018
 1077   1HB   LEU  44          1HB       LEU  44 -11.003  12.365   3.534
 1078   2HB   LEU  44          2HB       LEU  44 -11.387  14.032   3.942
 1079    HG   LEU  44           HG       LEU  44 -11.282  12.829   1.157
 1080   1HD1  LEU  44          1HD1      LEU  44 -13.523  13.809   2.944
 1081   2HD1  LEU  44          2HD1      LEU  44 -13.727  13.526   1.215
 1082   3HD1  LEU  44          3HD1      LEU  44 -13.304  12.188   2.285
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.587  15.668   2.143
 1084   2HD2  LEU  44          2HD2      LEU  44 -10.550  15.054   0.855
 1085   3HD2  LEU  44          3HD2      LEU  44 -12.291  15.167   0.606
 1086    H    GLU  45           H        GLU  45  -8.847  14.819   5.282
 1087    HA   GLU  45           HA       GLU  45  -9.418  17.574   4.514
 1088   1HB   GLU  45          1HB       GLU  45  -8.126  16.462   7.019
 1089   2HB   GLU  45          2HB       GLU  45  -8.710  18.113   6.812
 1090   1HG   GLU  45          1HG       GLU  45 -10.475  15.672   6.491
 1091   2HG   GLU  45          2HG       GLU  45 -10.325  16.570   8.002
 1092    H    GLU  46           H        GLU  46  -6.492  15.669   5.161
 1093    HA   GLU  46           HA       GLU  46  -4.754  17.987   4.677
 1094   1HB   GLU  46          1HB       GLU  46  -4.008  15.062   4.950
 1095   2HB   GLU  46          2HB       GLU  46  -2.922  16.445   5.088
 1096   1HG   GLU  46          1HG       GLU  46  -4.051  17.216   7.084
 1097   2HG   GLU  46          2HG       GLU  46  -5.310  15.995   6.899
 1098    H    ILE  47           H        ILE  47  -6.133  17.916   2.405
 1099    HA   ILE  47           HA       ILE  47  -4.256  16.660   0.427
 1100    HB   ILE  47           HB       ILE  47  -7.284  16.732   0.370
 1101   1HG1  ILE  47          1HG1      ILE  47  -5.267  14.496  -0.023
 1102   2HG1  ILE  47          2HG1      ILE  47  -6.092  14.834   1.496
 1103   1HG2  ILE  47          1HG2      ILE  47  -5.301  16.305  -1.883
 1104   2HG2  ILE  47          2HG2      ILE  47  -6.962  15.720  -1.965
 1105   3HG2  ILE  47          3HG2      ILE  47  -6.644  17.446  -1.832
 1106   1HD1  ILE  47          1HD1      ILE  47  -8.278  14.621   0.114
 1107   2HD1  ILE  47          2HD1      ILE  47  -7.261  13.839  -1.096
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.406  13.140   0.514
 1109    H    LYS  48           H        LYS  48  -3.367  18.132  -0.889
 1110    HA   LYS  48           HA       LYS  48  -4.446  20.903  -0.929
 1111   1HB   LYS  48          1HB       LYS  48  -1.838  19.616  -1.738
 1112   2HB   LYS  48          2HB       LYS  48  -2.254  21.230  -2.314
 1113   1HG   LYS  48          1HG       LYS  48  -0.904  21.265  -0.208
 1114   2HG   LYS  48          2HG       LYS  48  -2.479  22.040  -0.030
 1115   1HD   LYS  48          1HD       LYS  48  -3.387  20.160   1.121
 1116   2HD   LYS  48          2HD       LYS  48  -2.023  19.135   0.671
 1117   1HE   LYS  48          1HE       LYS  48  -1.818  19.869   3.013
 1118   2HE   LYS  48          2HE       LYS  48  -0.517  20.545   2.034
 1119   1HZ   LYS  48          1HZ       LYS  48  -3.040  21.996   2.588
 1120   2HZ   LYS  48          2HZ       LYS  48  -1.661  22.141   3.564
 1121   3HZ   LYS  48          3HZ       LYS  48  -1.601  22.620   1.936
 1122    H    GLU  49           H        GLU  49  -3.219  18.565  -3.365
 1123    HA   GLU  49           HA       GLU  49  -4.503  19.973  -5.548
 1124   1HB   GLU  49          1HB       GLU  49  -3.387  17.157  -5.400
 1125   2HB   GLU  49          2HB       GLU  49  -3.857  17.986  -6.885
 1126   1HG   GLU  49          1HG       GLU  49  -2.223  19.845  -6.156
 1127   2HG   GLU  49          2HG       GLU  49  -1.599  18.671  -4.997
 1128    H    GLN  50           H        GLN  50  -6.717  20.059  -5.600
 1129    HA   GLN  50           HA       GLN  50  -8.332  17.803  -4.617
 1130   1HB   GLN  50          1HB       GLN  50  -9.061  20.467  -5.870
 1131   2HB   GLN  50          2HB       GLN  50 -10.247  19.279  -5.326
 1132   1HG   GLN  50          1HG       GLN  50  -9.256  19.365  -3.047
 1133   2HG   GLN  50          2HG       GLN  50  -8.140  20.615  -3.600
 1134   1HE2  GLN  50          2HE2      GLN  50  -9.808  22.235  -5.167
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.038  22.896  -4.201
 1136    H    GLU  51           H        GLU  51  -7.088  18.987  -7.641
 1137    HA   GLU  51           HA       GLU  51  -9.024  17.614  -9.322
 1138   1HB   GLU  51          1HB       GLU  51  -7.308  18.025 -11.138
 1139   2HB   GLU  51          2HB       GLU  51  -7.815  19.486 -10.289
 1140   1HG   GLU  51          1HG       GLU  51  -5.818  19.547  -8.989
 1141   2HG   GLU  51          2HG       GLU  51  -5.381  17.901  -9.450
 1142    H    VAL  52           H        VAL  52  -6.242  16.562  -7.555
 1143    HA   VAL  52           HA       VAL  52  -5.720  14.209  -9.216
 1144    HB   VAL  52           HB       VAL  52  -5.039  14.929  -6.344
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.414  12.451  -7.964
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.449  12.935  -6.570
 1147   3HG1  VAL  52          3HG1      VAL  52  -5.156  12.543  -6.367
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.917  16.119  -8.311
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.835  15.318  -7.171
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.204  14.558  -8.719
 1151    H    VAL  53           H        VAL  53  -7.516  14.847  -6.169
 1152    HA   VAL  53           HA       VAL  53  -8.465  12.187  -5.847
 1153    HB   VAL  53           HB       VAL  53  -9.737  14.819  -5.036
 1154   1HG1  VAL  53          1HG1      VAL  53 -10.294  11.947  -4.261
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.811  13.314  -3.276
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.428  13.127  -4.917
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.450  14.422  -4.145
 1158   2HG2  VAL  53          2HG2      VAL  53  -8.672  14.384  -2.874
 1159   3HG2  VAL  53          3HG2      VAL  53  -7.993  12.876  -3.490
 1160    H    ASP  54           H        ASP  54  -9.607  14.879  -7.806
 1161    HA   ASP  54           HA       ASP  54 -12.194  13.875  -8.421
 1162   1HB   ASP  54          1HB       ASP  54 -11.372  16.191  -8.915
 1163   2HB   ASP  54          2HB       ASP  54 -10.409  15.521 -10.234
 1164    H    LYS  55           H        LYS  55  -9.072  13.455 -10.141
 1165    HA   LYS  55           HA       LYS  55 -10.239  11.820 -12.211
 1166   1HB   LYS  55          1HB       LYS  55  -7.369  12.129 -11.275
 1167   2HB   LYS  55          2HB       LYS  55  -7.832  11.201 -12.701
 1168   1HG   LYS  55          1HG       LYS  55  -8.765  14.058 -12.434
 1169   2HG   LYS  55          2HG       LYS  55  -7.114  13.733 -12.957
 1170   1HD   LYS  55          1HD       LYS  55  -7.995  12.283 -14.778
 1171   2HD   LYS  55          2HD       LYS  55  -9.638  12.689 -14.282
 1172   1HE   LYS  55          1HE       LYS  55  -7.634  14.841 -14.966
 1173   2HE   LYS  55          2HE       LYS  55  -8.612  14.066 -16.212
 1174   1HZ   LYS  55          1HZ       LYS  55 -10.577  14.631 -14.750
 1175   2HZ   LYS  55          2HZ       LYS  55  -9.527  15.652 -13.889
 1176   3HZ   LYS  55          3HZ       LYS  55  -9.826  15.931 -15.539
 1177    H    VAL  56           H        VAL  56  -9.085  11.086  -8.991
 1178    HA   VAL  56           HA       VAL  56  -8.728   8.239  -9.366
 1179    HB   VAL  56           HB       VAL  56  -9.497   9.885  -6.938
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.799   6.957  -7.267
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.684   7.795  -5.721
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.244   7.644  -6.527
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.230  10.260  -8.010
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.165   9.688  -6.343
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.868   8.568  -7.673
 1186    H    MET  57           H        MET  57 -11.470  10.104  -7.991
 1187    HA   MET  57           HA       MET  57 -13.293   7.975  -7.812
 1188   1HB   MET  57          1HB       MET  57 -13.783  10.895  -8.467
 1189   2HB   MET  57          2HB       MET  57 -15.064   9.750  -8.068
 1190   1HG   MET  57          1HG       MET  57 -12.691  10.237  -6.256
 1191   2HG   MET  57          2HG       MET  57 -14.195  11.147  -6.121
 1192   1HE   MET  57          1HE       MET  57 -14.075  10.481  -3.768
 1193   2HE   MET  57          2HE       MET  57 -14.537   8.916  -3.085
 1194   3HE   MET  57          3HE       MET  57 -12.907   9.163  -3.707
 1195    H    GLU  58           H        GLU  58 -12.171   9.633 -10.678
 1196    HA   GLU  58           HA       GLU  58 -14.319   8.419 -12.327
 1197   1HB   GLU  58          1HB       GLU  58 -12.001  10.273 -12.930
 1198   2HB   GLU  58          2HB       GLU  58 -12.907   9.487 -14.223
 1199   1HG   GLU  58          1HG       GLU  58 -14.246  11.099 -12.040
 1200   2HG   GLU  58          2HG       GLU  58 -13.722  11.813 -13.565
 1201    H    THR  59           H        THR  59 -10.901   7.912 -11.594
 1202    HA   THR  59           HA       THR  59 -10.582   5.894 -13.660
 1203    HB   THR  59           HB       THR  59  -8.991   5.910 -11.093
 1204    HG1  THR  59           HG1      THR  59  -9.267   8.081 -11.981
 1205   1HG2  THR  59          1HG2      THR  59  -8.626   4.194 -12.901
 1206   2HG2  THR  59          2HG2      THR  59  -8.170   5.509 -13.981
 1207   3HG2  THR  59          3HG2      THR  59  -7.201   5.172 -12.549
 1208    H    LEU  60           H        LEU  60 -11.306   5.685 -10.123
 1209    HA   LEU  60           HA       LEU  60 -11.627   2.835 -10.108
 1210   1HB   LEU  60          1HB       LEU  60 -12.688   5.126  -8.460
 1211   2HB   LEU  60          2HB       LEU  60 -13.377   3.519  -8.236
 1212    HG   LEU  60           HG       LEU  60 -11.120   2.614  -7.801
 1213   1HD1  LEU  60          1HD1      LEU  60 -10.336   5.494  -8.269
 1214   2HD1  LEU  60          2HD1      LEU  60  -9.307   4.374  -7.375
 1215   3HD1  LEU  60          3HD1      LEU  60  -9.705   4.051  -9.062
 1216   1HD2  LEU  60          1HD2      LEU  60 -12.628   3.667  -5.994
 1217   2HD2  LEU  60          2HD2      LEU  60 -10.924   3.464  -5.590
 1218   3HD2  LEU  60          3HD2      LEU  60 -11.535   5.051  -6.058
 1219    H    ASP  61           H        ASP  61 -14.114   5.403 -10.433
 1220    HA   ASP  61           HA       ASP  61 -16.288   3.749 -11.040
 1221   1HB   ASP  61          1HB       ASP  61 -16.299   6.275 -10.763
 1222   2HB   ASP  61          2HB       ASP  61 -15.728   6.382 -12.429
 1223    H    GLU  62           H        GLU  62 -13.482   4.468 -12.959
 1224    HA   GLU  62           HA       GLU  62 -14.723   3.234 -15.385
 1225   1HB   GLU  62          1HB       GLU  62 -12.203   4.776 -14.915
 1226   2HB   GLU  62          2HB       GLU  62 -12.558   3.978 -16.439
 1227   1HG   GLU  62          1HG       GLU  62 -14.458   5.958 -15.169
 1228   2HG   GLU  62          2HG       GLU  62 -13.211   6.451 -16.314
 1229    H    ASP  63           H        ASP  63 -14.156   1.654 -13.216
 1230    HA   ASP  63           HA       ASP  63 -11.791   0.228 -12.946
 1231   1HB   ASP  63          1HB       ASP  63 -13.774  -0.361 -11.680
 1232   2HB   ASP  63          2HB       ASP  63 -14.608  -0.871 -13.149
 1233    H    GLY  64           H        GLY  64 -14.141   0.062 -15.565
 1234   1HA   GLY  64          1HA       GLY  64 -14.099  -0.979 -17.645
 1235   2HA   GLY  64          2HA       GLY  64 -12.379  -0.599 -17.600
 1236    H    ASP  65           H        ASP  65 -12.609  -2.593 -15.022
 1237    HA   ASP  65           HA       ASP  65 -12.042  -5.008 -16.694
 1238   1HB   ASP  65          1HB       ASP  65 -10.323  -4.086 -15.049
 1239   2HB   ASP  65          2HB       ASP  65 -11.395  -4.653 -13.767
 1240    H    GLY  66           H        GLY  66 -14.209  -3.963 -13.958
 1241   1HA   GLY  66          1HA       GLY  66 -16.347  -5.025 -13.681
 1242   2HA   GLY  66          2HA       GLY  66 -15.678  -6.509 -14.358
 1243    H    GLU  67           H        GLU  67 -13.180  -6.148 -12.704
 1244    HA   GLU  67           HA       GLU  67 -14.217  -6.467  -9.942
 1245   1HB   GLU  67          1HB       GLU  67 -12.558  -8.602 -11.336
 1246   2HB   GLU  67          2HB       GLU  67 -13.030  -8.619  -9.640
 1247   1HG   GLU  67          1HG       GLU  67 -14.660  -9.983 -10.632
 1248   2HG   GLU  67          2HG       GLU  67 -15.469  -8.421 -10.554
 1249    H    CYS  68           H        CYS  68 -12.782  -5.482  -8.521
 1250    HA   CYS  68           HA       CYS  68 -10.051  -4.813  -9.551
 1251   1HB   CYS  68          1HB       CYS  68 -11.276  -3.654  -7.047
 1252   2HB   CYS  68          2HB       CYS  68 -10.037  -2.967  -8.095
 1253    HG   CYS  68           HG       CYS  68 -11.796  -2.013  -9.559
 1254    H    ASP  69           H        ASP  69  -8.353  -5.925  -8.727
 1255    HA   ASP  69           HA       ASP  69  -8.796  -7.847  -6.552
 1256   1HB   ASP  69          1HB       ASP  69  -6.422  -8.479  -7.008
 1257   2HB   ASP  69          2HB       ASP  69  -7.434  -8.529  -8.452
 1258    H    PHE  70           H        PHE  70  -6.538  -7.929  -5.106
 1259    HA   PHE  70           HA       PHE  70  -6.749  -5.571  -3.399
 1260   1HB   PHE  70          1HB       PHE  70  -6.284  -8.058  -2.716
 1261   2HB   PHE  70          2HB       PHE  70  -4.621  -7.713  -3.177
 1262    HD1  PHE  70           HD1      PHE  70  -3.569  -5.530  -2.141
 1263    HD2  PHE  70           HD2      PHE  70  -6.991  -7.571  -0.534
 1264    HE1  PHE  70           HE1      PHE  70  -3.160  -4.488   0.074
 1265    HE2  PHE  70           HE2      PHE  70  -6.579  -6.520   1.671
 1266    HZ   PHE  70           HZ       PHE  70  -4.668  -4.978   1.976
 1267    H    GLN  71           H        GLN  71  -4.459  -6.794  -5.791
 1268    HA   GLN  71           HA       GLN  71  -2.309  -5.007  -5.237
 1269   1HB   GLN  71          1HB       GLN  71  -2.259  -6.938  -6.869
 1270   2HB   GLN  71          2HB       GLN  71  -3.204  -5.947  -7.980
 1271   1HG   GLN  71          1HG       GLN  71  -1.459  -4.340  -8.198
 1272   2HG   GLN  71          2HG       GLN  71  -0.585  -4.988  -6.809
 1273   1HE2  GLN  71          2HE2      GLN  71   0.333  -4.727  -9.681
 1274   2HE2  GLN  71          1HE2      GLN  71   0.783  -6.297 -10.143
 1275    H    GLU  72           H        GLU  72  -5.292  -4.596  -7.114
 1276    HA   GLU  72           HA       GLU  72  -4.605  -1.934  -8.048
 1277   1HB   GLU  72          1HB       GLU  72  -7.249  -3.412  -7.853
 1278   2HB   GLU  72          2HB       GLU  72  -7.084  -1.805  -8.563
 1279   1HG   GLU  72          1HG       GLU  72  -5.465  -4.190  -9.488
 1280   2HG   GLU  72          2HG       GLU  72  -6.998  -3.722 -10.225
 1281    H    PHE  73           H        PHE  73  -5.916  -3.226  -5.121
 1282    HA   PHE  73           HA       PHE  73  -7.030  -0.674  -4.131
 1283   1HB   PHE  73          1HB       PHE  73  -7.870  -2.841  -3.248
 1284   2HB   PHE  73          2HB       PHE  73  -6.247  -3.242  -2.694
 1285    HD1  PHE  73           HD1      PHE  73  -8.667  -0.382  -2.462
 1286    HD2  PHE  73           HD2      PHE  73  -5.789  -2.839  -0.436
 1287    HE1  PHE  73           HE1      PHE  73  -9.117   0.835  -0.347
 1288    HE2  PHE  73           HE2      PHE  73  -6.236  -1.625   1.678
 1289    HZ   PHE  73           HZ       PHE  73  -7.902   0.213   1.724
 1290    H    MET  74           H        MET  74  -3.918  -2.363  -3.788
 1291    HA   MET  74           HA       MET  74  -2.917  -0.330  -1.970
 1292   1HB   MET  74          1HB       MET  74  -1.664  -2.478  -3.675
 1293   2HB   MET  74          2HB       MET  74  -0.629  -1.224  -2.992
 1294   1HG   MET  74          1HG       MET  74  -2.591  -2.648  -1.210
 1295   2HG   MET  74          2HG       MET  74  -1.067  -3.430  -1.624
 1296   1HE   MET  74          1HE       MET  74  -2.393  -2.297   1.190
 1297   2HE   MET  74          2HE       MET  74  -1.686  -0.789   1.787
 1298   3HE   MET  74          3HE       MET  74  -2.863  -0.756   0.476
 1299    H    ALA  75           H        ALA  75  -2.391  -0.761  -5.546
 1300    HA   ALA  75           HA       ALA  75  -0.987   1.639  -5.931
 1301   1HB   ALA  75          1HB       ALA  75  -2.987   0.247  -7.730
 1302   2HB   ALA  75          2HB       ALA  75  -1.915   1.547  -8.253
 1303   3HB   ALA  75          3HB       ALA  75  -1.240   0.010  -7.712
 1304    H    PHE  76           H        PHE  76  -4.560   1.213  -6.016
 1305    HA   PHE  76           HA       PHE  76  -4.975   4.014  -6.561
 1306   1HB   PHE  76          1HB       PHE  76  -6.759   1.760  -5.668
 1307   2HB   PHE  76          2HB       PHE  76  -7.369   3.410  -5.570
 1308    HD1  PHE  76           HD1      PHE  76  -6.655   4.860  -7.823
 1309    HD2  PHE  76           HD2      PHE  76  -7.365   0.624  -7.627
 1310    HE1  PHE  76           HE1      PHE  76  -7.121   4.820 -10.246
 1311    HE2  PHE  76           HE2      PHE  76  -7.838   0.594 -10.055
 1312    HZ   PHE  76           HZ       PHE  76  -7.716   2.690 -11.367
 1313    H    VAL  77           H        VAL  77  -4.749   2.142  -3.586
 1314    HA   VAL  77           HA       VAL  77  -5.637   4.223  -1.812
 1315    HB   VAL  77           HB       VAL  77  -3.853   1.804  -1.449
 1316   1HG1  VAL  77          1HG1      VAL  77  -4.563   3.955   0.553
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.160   2.313   1.058
 1318   3HG1  VAL  77          3HG1      VAL  77  -2.973   3.285   0.187
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.466   1.779  -1.738
 1320   2HG2  VAL  77          2HG2      VAL  77  -5.734   0.819  -0.454
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.481   2.372  -0.079
 1322    H    SER  78           H        SER  78  -2.556   3.516  -3.363
 1323    HA   SER  78           HA       SER  78  -1.013   5.406  -1.804
 1324   1HB   SER  78          1HB       SER  78  -0.309   4.580  -4.616
 1325   2HB   SER  78          2HB       SER  78   0.765   4.911  -3.259
 1326    HG   SER  78           HG       SER  78  -0.866   2.970  -2.526
 1327    H    MET  79           H        MET  79  -2.332   5.557  -5.144
 1328    HA   MET  79           HA       MET  79  -1.566   8.144  -5.804
 1329   1HB   MET  79          1HB       MET  79  -4.102   6.633  -6.455
 1330   2HB   MET  79          2HB       MET  79  -3.733   8.208  -7.160
 1331   1HG   MET  79          1HG       MET  79  -1.657   7.344  -8.103
 1332   2HG   MET  79          2HG       MET  79  -1.916   5.787  -7.319
 1333   1HE   MET  79          1HE       MET  79  -2.155   7.794 -10.329
 1334   2HE   MET  79          2HE       MET  79  -3.657   7.399 -11.174
 1335   3HE   MET  79          3HE       MET  79  -3.694   8.407  -9.730
 1336    H    VAL  80           H        VAL  80  -4.363   7.198  -3.815
 1337    HA   VAL  80           HA       VAL  80  -5.302   9.938  -3.586
 1338    HB   VAL  80           HB       VAL  80  -5.923   7.448  -1.967
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.001  10.269  -1.810
 1340   2HG1  VAL  80          2HG1      VAL  80  -7.943   8.884  -1.259
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.397   9.256  -0.499
 1342   1HG2  VAL  80          1HG2      VAL  80  -7.420   8.963  -4.130
 1343   2HG2  VAL  80          2HG2      VAL  80  -6.703   7.359  -4.283
 1344   3HG2  VAL  80          3HG2      VAL  80  -8.085   7.610  -3.216
 1345    H    THR  81           H        THR  81  -3.509   7.724  -1.423
 1346    HA   THR  81           HA       THR  81  -3.159   9.617   0.701
 1347    HB   THR  81           HB       THR  81  -1.187   7.438  -0.022
 1348    HG1  THR  81           HG1      THR  81  -3.059   6.360  -0.033
 1349   1HG2  THR  81          1HG2      THR  81  -0.645   8.991   1.848
 1350   2HG2  THR  81          2HG2      THR  81  -2.150   8.523   2.639
 1351   3HG2  THR  81          3HG2      THR  81  -0.873   7.330   2.395
 1352    H    THR  82           H        THR  82  -1.234   8.828  -2.171
 1353    HA   THR  82           HA       THR  82   0.881  10.713  -1.539
 1354    HB   THR  82           HB       THR  82   1.592  10.293  -3.899
 1355    HG1  THR  82           HG1      THR  82   0.375   8.878  -5.115
 1356   1HG2  THR  82          1HG2      THR  82   0.879   7.901  -2.186
 1357   2HG2  THR  82          2HG2      THR  82   1.941   7.818  -3.592
 1358   3HG2  THR  82          3HG2      THR  82   2.402   8.789  -2.194
 1359    H    ALA  83           H        ALA  83  -2.258  10.973  -3.009
 1360    HA   ALA  83           HA       ALA  83  -1.897  13.193  -4.725
 1361   1HB   ALA  83          1HB       ALA  83  -4.065  11.923  -4.358
 1362   2HB   ALA  83          2HB       ALA  83  -4.256  12.820  -2.854
 1363   3HB   ALA  83          3HB       ALA  83  -4.243  13.675  -4.395
 1364    H    CYS  84           H        CYS  84  -1.984  12.970  -1.234
 1365    HA   CYS  84           HA       CYS  84  -2.162  15.835  -0.773
 1366   1HB   CYS  84          1HB       CYS  84  -2.839  14.393   1.025
 1367   2HB   CYS  84          2HB       CYS  84  -1.316  13.505   0.969
 1368    HG   CYS  84           HG       CYS  84  -1.607  16.425   2.045
 1369    H    HIS  85           H        HIS  85  -0.455  17.288  -0.447
 1370    HA   HIS  85           HA       HIS  85   1.990  16.856  -1.797
 1371   1HB   HIS  85          1HB       HIS  85   0.954  19.080  -1.003
 1372   2HB   HIS  85          2HB       HIS  85   1.711  18.741   0.553
 1373    HD1  HIS  85           HD1      HIS  85   3.611  17.526  -2.359
 1374    HD2  HIS  85           HD2      HIS  85   3.462  21.014  -0.083
 1375    HE1  HIS  85           HE1      HIS  85   5.706  18.834  -2.916
 1376    H    GLU  86           H        GLU  86   4.086  17.505  -0.101
 1377    HA   GLU  86           HA       GLU  86   4.912  15.038   0.934
 1378   1HB   GLU  86          1HB       GLU  86   6.408  16.535   2.481
 1379   2HB   GLU  86          2HB       GLU  86   6.620  16.638   0.733
 1380   1HG   GLU  86          1HG       GLU  86   5.315  18.644   0.603
 1381   2HG   GLU  86          2HG       GLU  86   4.779  18.478   2.274
 1382    H    PHE  87           H        PHE  87   3.224  14.051   2.127
 1383    HA   PHE  87           HA       PHE  87   1.761  15.236   4.240
 1384   1HB   PHE  87          1HB       PHE  87   1.685  12.745   5.084
 1385   2HB   PHE  87          2HB       PHE  87   0.925  13.160   3.548
 1386    HD1  PHE  87           HD1      PHE  87   2.090  12.686   1.397
 1387    HD2  PHE  87           HD2      PHE  87   3.643  11.354   5.172
 1388    HE1  PHE  87           HE1      PHE  87   3.575  11.085   0.221
 1389    HE2  PHE  87           HE2      PHE  87   5.129   9.754   3.996
 1390    HZ   PHE  87           HZ       PHE  87   5.096   9.619   1.521
 1391    H    PHE  88           H        PHE  88   5.047  14.117   4.105
 1392    HA   PHE  88           HA       PHE  88   5.625  13.598   6.808
 1393   1HB   PHE  88          1HB       PHE  88   7.337  15.087   4.794
 1394   2HB   PHE  88          2HB       PHE  88   7.922  14.367   6.294
 1395    HD1  PHE  88           HD1      PHE  88   7.282  11.823   6.647
 1396    HD2  PHE  88           HD2      PHE  88   7.406  13.795   2.833
 1397    HE1  PHE  88           HE1      PHE  88   7.517   9.626   5.518
 1398    HE2  PHE  88           HE2      PHE  88   7.641  11.599   1.705
 1399    HZ   PHE  88           HZ       PHE  88   7.697   9.514   3.048
 1400    H    GLU  89           H        GLU  89   5.336  16.710   5.143
 1401    HA   GLU  89           HA       GLU  89   5.944  18.201   7.597
 1402   1HB   GLU  89          1HB       GLU  89   6.523  19.008   5.258
 1403   2HB   GLU  89          2HB       GLU  89   4.798  19.285   5.013
 1404   1HG   GLU  89          1HG       GLU  89   4.796  20.745   7.049
 1405   2HG   GLU  89          2HG       GLU  89   6.547  20.554   7.140
 1406    H    HIS  90           H        HIS  90   4.062  16.868   8.618
 1407    HA   HIS  90           HA       HIS  90   1.356  17.692   7.937
 1408   1HB   HIS  90          1HB       HIS  90   1.832  15.503   8.991
 1409   2HB   HIS  90          2HB       HIS  90   2.418  16.333  10.433
 1410    HD1  HIS  90           HD1      HIS  90   0.396  18.378  11.068
 1411    HD2  HIS  90           HD2      HIS  90  -0.737  14.671   9.533
 1412    HE1  HIS  90           HE1      HIS  90  -2.032  18.049  11.708
 1413    H    GLU  91           H        GLU  91   0.396  19.560   8.577
 1414    HA   GLU  91           HA       GLU  91   1.691  21.611  10.003
 1415   1HB   GLU  91          1HB       GLU  91  -1.247  21.008   9.613
 1416   2HB   GLU  91          2HB       GLU  91  -0.682  22.467  10.427
 1417   1HG   GLU  91          1HG       GLU  91   0.627  23.083   8.432
 1418   2HG   GLU  91          2HG       GLU  91   0.079  21.619   7.616
  Start of MODEL   10
    1   1H    MET   0          1H        MET   0 -12.162   7.536  14.576
    2   2H    MET   0          2H        MET   0 -10.929   8.487  15.247
    3   3H    MET   0          3H        MET   0 -11.739   9.012  13.849
    4    HA   MET   0           HA       MET   0 -10.539   7.726  12.475
    5   1HB   MET   0          1HB       MET   0  -8.815   7.712  14.972
    6   2HB   MET   0          2HB       MET   0  -8.235   7.369  13.342
    7   1HG   MET   0          1HG       MET   0  -7.752   9.674  13.709
    8   2HG   MET   0          2HG       MET   0  -9.186   9.653  12.682
    9   1HE   MET   0          1HE       MET   0  -9.106  12.099  13.397
   10   2HE   MET   0          2HE       MET   0  -9.718  12.742  14.927
   11   3HE   MET   0          3HE       MET   0  -8.080  12.101  14.830
   12    H    SER   1           H        SER   1 -10.340   5.624  11.755
   13    HA   SER   1           HA       SER   1 -11.243   3.489  13.583
   14   1HB   SER   1          1HB       SER   1 -11.481   2.146  11.624
   15   2HB   SER   1          2HB       SER   1 -12.006   3.759  11.150
   16    HG   SER   1           HG       SER   1  -9.785   2.295  10.390
   17    H    GLU   2           H        GLU   2  -9.964   1.339  13.415
   18    HA   GLU   2           HA       GLU   2  -7.334   1.753  14.421
   19   1HB   GLU   2          1HB       GLU   2  -8.621  -0.297  14.875
   20   2HB   GLU   2          2HB       GLU   2  -8.522  -0.744  13.171
   21   1HG   GLU   2          1HG       GLU   2  -6.176  -1.086  13.279
   22   2HG   GLU   2          2HG       GLU   2  -6.040  -0.230  14.815
   23    H    LEU   3           H        LEU   3  -8.523   1.131  11.156
   24    HA   LEU   3           HA       LEU   3  -6.036   0.538   9.924
   25   1HB   LEU   3          1HB       LEU   3  -8.562   0.602   9.021
   26   2HB   LEU   3          2HB       LEU   3  -8.059   2.180   8.423
   27    HG   LEU   3           HG       LEU   3  -6.612  -0.434   7.874
   28   1HD1  LEU   3          1HD1      LEU   3  -8.918  -0.061   6.795
   29   2HD1  LEU   3          2HD1      LEU   3  -8.158   1.258   5.905
   30   3HD1  LEU   3          3HD1      LEU   3  -7.574  -0.393   5.702
   31   1HD2  LEU   3          1HD2      LEU   3  -6.158   2.439   7.044
   32   2HD2  LEU   3          2HD2      LEU   3  -5.009   1.314   7.768
   33   3HD2  LEU   3          3HD2      LEU   3  -5.521   1.095   6.097
   34    H    GLU   4           H        GLU   4  -7.660   3.703  10.371
   35    HA   GLU   4           HA       GLU   4  -5.794   5.356   9.098
   36   1HB   GLU   4          1HB       GLU   4  -7.249   5.878  11.710
   37   2HB   GLU   4          2HB       GLU   4  -6.471   7.113  10.719
   38   1HG   GLU   4          1HG       GLU   4  -7.947   6.336   8.799
   39   2HG   GLU   4          2HG       GLU   4  -8.842   5.384   9.985
   40    H    LYS   5           H        LYS   5  -5.681   4.051  12.396
   41    HA   LYS   5           HA       LYS   5  -3.382   5.283  13.404
   42   1HB   LYS   5          1HB       LYS   5  -4.895   3.607  14.558
   43   2HB   LYS   5          2HB       LYS   5  -3.994   2.341  13.723
   44   1HG   LYS   5          1HG       LYS   5  -1.878   3.438  14.700
   45   2HG   LYS   5          2HG       LYS   5  -2.974   4.318  15.767
   46   1HD   LYS   5          1HD       LYS   5  -3.935   2.137  16.514
   47   2HD   LYS   5          2HD       LYS   5  -2.733   1.305  15.527
   48   1HE   LYS   5          1HE       LYS   5  -0.922   2.340  16.813
   49   2HE   LYS   5          2HE       LYS   5  -2.096   3.241  17.773
   50   1HZ   LYS   5          1HZ       LYS   5  -2.584   0.405  17.677
   51   2HZ   LYS   5          2HZ       LYS   5  -1.110   0.817  18.414
   52   3HZ   LYS   5          3HZ       LYS   5  -2.568   1.458  19.006
   53    H    ALA   6           H        ALA   6  -3.640   2.445  11.293
   54    HA   ALA   6           HA       ALA   6  -0.770   1.988  11.134
   55   1HB   ALA   6          1HB       ALA   6  -3.233   0.867   9.824
   56   2HB   ALA   6          2HB       ALA   6  -1.655   0.506   9.129
   57   3HB   ALA   6          3HB       ALA   6  -2.016   0.036  10.789
   58    H    MET   7           H        MET   7  -3.077   3.843   9.193
   59    HA   MET   7           HA       MET   7  -1.338   4.072   6.907
   60   1HB   MET   7          1HB       MET   7  -3.901   5.128   7.733
   61   2HB   MET   7          2HB       MET   7  -2.919   6.470   7.156
   62   1HG   MET   7          1HG       MET   7  -3.475   3.901   5.633
   63   2HG   MET   7          2HG       MET   7  -4.203   5.474   5.305
   64   1HE   MET   7          1HE       MET   7  -3.045   3.789   3.294
   65   2HE   MET   7          2HE       MET   7  -1.524   4.298   2.547
   66   3HE   MET   7          3HE       MET   7  -1.512   3.164   3.896
   67    H    VAL   8           H        VAL   8  -1.839   6.133   9.777
   68    HA   VAL   8           HA       VAL   8   0.201   8.034   9.051
   69    HB   VAL   8           HB       VAL   8  -0.803   7.373  11.836
   70   1HG1  VAL   8          1HG1      VAL   8   1.200   8.824  11.717
   71   2HG1  VAL   8          2HG1      VAL   8   0.343   9.908  10.623
   72   3HG1  VAL   8          3HG1      VAL   8  -0.207   9.720  12.288
   73   1HG2  VAL   8          1HG2      VAL   8  -1.928   9.216   9.703
   74   2HG2  VAL   8          2HG2      VAL   8  -2.717   7.798  10.393
   75   3HG2  VAL   8          3HG2      VAL   8  -2.440   9.226  11.391
   76    H    ALA   9           H        ALA   9   0.209   5.041  10.968
   77    HA   ALA   9           HA       ALA   9   2.813   5.256  12.074
   78   1HB   ALA   9          1HB       ALA   9   1.091   3.458  12.567
   79   2HB   ALA   9          2HB       ALA   9   1.550   2.703  11.041
   80   3HB   ALA   9          3HB       ALA   9   2.735   2.862  12.337
   81    H    LEU  10           H        LEU  10   1.757   3.845   8.964
   82    HA   LEU  10           HA       LEU  10   4.180   2.946   7.953
   83   1HB   LEU  10          1HB       LEU  10   1.912   4.388   6.577
   84   2HB   LEU  10          2HB       LEU  10   3.287   3.752   5.679
   85    HG   LEU  10           HG       LEU  10   1.558   2.089   7.539
   86   1HD1  LEU  10          1HD1      LEU  10   1.465   2.476   4.536
   87   2HD1  LEU  10          2HD1      LEU  10   0.676   1.134   5.365
   88   3HD1  LEU  10          3HD1      LEU  10   0.177   2.790   5.696
   89   1HD2  LEU  10          1HD2      LEU  10   3.943   1.531   5.794
   90   2HD2  LEU  10          2HD2      LEU  10   3.504   0.834   7.353
   91   3HD2  LEU  10          3HD2      LEU  10   2.693   0.292   5.889
   92    H    ILE  11           H        ILE  11   2.892   6.276   7.776
   93    HA   ILE  11           HA       ILE  11   5.145   7.453   6.484
   94    HB   ILE  11           HB       ILE  11   3.380   8.801   8.548
   95   1HG1  ILE  11          1HG1      ILE  11   1.887   7.687   7.012
   96   2HG1  ILE  11          2HG1      ILE  11   1.937   9.389   6.556
   97   1HG2  ILE  11          1HG2      ILE  11   4.912   9.791   6.129
   98   2HG2  ILE  11          2HG2      ILE  11   3.787  10.778   7.060
   99   3HG2  ILE  11          3HG2      ILE  11   5.253  10.159   7.819
  100   1HD1  ILE  11          1HD1      ILE  11   3.828   8.682   4.922
  101   2HD1  ILE  11          2HD1      ILE  11   3.242   7.040   5.186
  102   3HD1  ILE  11          3HD1      ILE  11   2.170   8.258   4.498
  103    H    ASP  12           H        ASP  12   4.337   6.987   9.903
  104    HA   ASP  12           HA       ASP  12   6.420   8.298  11.202
  105   1HB   ASP  12          1HB       ASP  12   4.465   6.913  12.157
  106   2HB   ASP  12          2HB       ASP  12   5.557   5.535  12.040
  107    H    VAL  13           H        VAL  13   6.422   4.915  10.007
  108    HA   VAL  13           HA       VAL  13   9.248   4.570  10.632
  109    HB   VAL  13           HB       VAL  13   7.404   2.859   8.923
  110   1HG1  VAL  13          1HG1      VAL  13  10.142   2.407  10.138
  111   2HG1  VAL  13          2HG1      VAL  13   9.106   1.076   9.620
  112   3HG1  VAL  13          3HG1      VAL  13   9.670   2.264   8.444
  113   1HG2  VAL  13          1HG2      VAL  13   6.656   3.205  11.299
  114   2HG2  VAL  13          2HG2      VAL  13   7.063   1.529  10.929
  115   3HG2  VAL  13          3HG2      VAL  13   8.195   2.533  11.836
  116    H    PHE  14           H        PHE  14   7.514   5.022   7.511
  117    HA   PHE  14           HA       PHE  14   9.811   4.725   5.924
  118   1HB   PHE  14          1HB       PHE  14   7.547   5.029   4.961
  119   2HB   PHE  14          2HB       PHE  14   7.573   6.723   5.458
  120    HD1  PHE  14           HD1      PHE  14   9.324   8.273   4.505
  121    HD2  PHE  14           HD2      PHE  14   8.695   4.299   2.997
  122    HE1  PHE  14           HE1      PHE  14  10.564   8.861   2.436
  123    HE2  PHE  14           HE2      PHE  14   9.935   4.887   0.931
  124    HZ   PHE  14           HZ       PHE  14  10.869   7.167   0.651
  125    H    HIS  15           H        HIS  15   8.706   7.471   7.830
  126    HA   HIS  15           HA       HIS  15  10.757   9.291   6.849
  127   1HB   HIS  15          1HB       HIS  15   8.629  10.153   7.713
  128   2HB   HIS  15          2HB       HIS  15   8.964   9.439   9.291
  129    HD1  HIS  15           HD1      HIS  15  11.375  10.318  10.366
  130    HD2  HIS  15           HD2      HIS  15   9.545  12.747   7.515
  131    HE1  HIS  15           HE1      HIS  15  12.394  12.622  10.627
  132    H    GLN  16           H        GLN  16  10.426   7.051   9.541
  133    HA   GLN  16           HA       GLN  16  12.489   7.972  11.221
  134   1HB   GLN  16          1HB       GLN  16  10.968   6.127  11.833
  135   2HB   GLN  16          2HB       GLN  16  11.733   5.094  10.625
  136   1HG   GLN  16          1HG       GLN  16  13.848   5.179  11.796
  137   2HG   GLN  16          2HG       GLN  16  13.226   6.386  12.922
  138   1HE2  GLN  16          2HE2      GLN  16  14.041   4.428  14.411
  139   2HE2  GLN  16          1HE2      GLN  16  12.840   3.303  14.829
  140    H    TYR  17           H        TYR  17  12.739   5.791   8.400
  141    HA   TYR  17           HA       TYR  17  15.601   5.479   8.676
  142   1HB   TYR  17          1HB       TYR  17  13.604   4.922   6.481
  143   2HB   TYR  17          2HB       TYR  17  15.333   4.780   6.162
  144    HD1  TYR  17           HD1      TYR  17  12.770   3.729   8.699
  145    HD2  TYR  17           HD2      TYR  17  16.389   2.736   6.607
  146    HE1  TYR  17           HE1      TYR  17  12.779   1.495   9.775
  147    HE2  TYR  17           HE2      TYR  17  16.397   0.502   7.683
  148    HH   TYR  17           HH       TYR  17  14.099  -0.323  10.218
  149    H    SER  18           H        SER  18  13.533   7.546   6.630
  150    HA   SER  18           HA       SER  18  15.952   9.060   5.761
  151   1HB   SER  18          1HB       SER  18  13.093   9.349   4.811
  152   2HB   SER  18          2HB       SER  18  14.538  10.013   4.054
  153    HG   SER  18           HG       SER  18  15.236   7.858   3.714
  154    H    GLY  19           H        GLY  19  15.739   9.706   8.309
  155   1HA   GLY  19          1HA       GLY  19  14.175  12.270   8.405
  156   2HA   GLY  19          2HA       GLY  19  14.456  11.262   9.830
  157    H    ARG  20           H        ARG  20  17.208  10.728   8.427
  158    HA   ARG  20           HA       ARG  20  18.787  12.631   9.975
  159   1HB   ARG  20          1HB       ARG  20  19.774  11.117   7.555
  160   2HB   ARG  20          2HB       ARG  20  20.673  11.593   8.994
  161   1HG   ARG  20          1HG       ARG  20  18.444   9.533   8.943
  162   2HG   ARG  20          2HG       ARG  20  20.166   9.161   8.975
  163   1HD   ARG  20          1HD       ARG  20  18.570  10.601  11.109
  164   2HD   ARG  20          2HD       ARG  20  19.360   9.031  11.243
  165    HE   ARG  20           HE       ARG  20  20.664  11.620  11.507
  166   1HH1  ARG  20          1HH1      ARG  20  22.064  10.121   9.260
  167   2HH1  ARG  20          2HH1      ARG  20  23.293   9.271  10.134
  168   1HH2  ARG  20          1HH2      ARG  20  21.797   9.744  13.225
  169   2HH2  ARG  20          2HH2      ARG  20  23.144   9.059  12.377
  170    H    GLU  21           H        GLU  21  17.537  12.683   6.660
  171    HA   GLU  21           HA       GLU  21  18.352  15.537   6.636
  172   1HB   GLU  21          1HB       GLU  21  19.273  13.461   4.642
  173   2HB   GLU  21          2HB       GLU  21  19.099  15.145   4.154
  174   1HG   GLU  21          1HG       GLU  21  20.756  14.246   6.527
  175   2HG   GLU  21          2HG       GLU  21  21.417  14.537   4.921
  176    H    GLY  22           H        GLY  22  16.661  12.932   4.851
  177   1HA   GLY  22          1HA       GLY  22  14.712  13.058   3.532
  178   2HA   GLY  22          2HA       GLY  22  14.144  14.136   4.799
  179    H    ASP  23           H        ASP  23  16.980  15.243   3.249
  180    HA   ASP  23           HA       ASP  23  15.961  17.700   2.407
  181   1HB   ASP  23          1HB       ASP  23  18.393  16.998   2.386
  182   2HB   ASP  23          2HB       ASP  23  18.069  16.145   0.877
  183    H    LYS  24           H        LYS  24  16.511  14.924   0.203
  184    HA   LYS  24           HA       LYS  24  14.520  16.056  -1.681
  185   1HB   LYS  24          1HB       LYS  24  16.009  13.436  -1.972
  186   2HB   LYS  24          2HB       LYS  24  15.309  14.441  -3.242
  187   1HG   LYS  24          1HG       LYS  24  16.956  16.216  -2.738
  188   2HG   LYS  24          2HG       LYS  24  17.669  15.191  -1.491
  189   1HD   LYS  24          1HD       LYS  24  18.267  13.511  -3.151
  190   2HD   LYS  24          2HD       LYS  24  17.451  14.428  -4.417
  191   1HE   LYS  24          1HE       LYS  24  19.813  14.906  -4.579
  192   2HE   LYS  24          2HE       LYS  24  19.021  16.342  -3.930
  193   1HZ   LYS  24          1HZ       LYS  24  19.551  15.179  -1.672
  194   2HZ   LYS  24          2HZ       LYS  24  20.758  14.402  -2.581
  195   3HZ   LYS  24          3HZ       LYS  24  20.735  16.097  -2.466
  196    H    HIS  25           H        HIS  25  13.064  14.163  -2.648
  197    HA   HIS  25           HA       HIS  25  11.916  12.548  -0.390
  198   1HB   HIS  25          1HB       HIS  25   9.694  12.994  -1.244
  199   2HB   HIS  25          2HB       HIS  25  10.503  14.547  -1.046
  200    HD1  HIS  25           HD1      HIS  25  11.854  15.298  -3.406
  201    HD2  HIS  25           HD2      HIS  25   8.562  12.762  -3.745
  202    HE1  HIS  25           HE1      HIS  25  11.078  15.448  -5.812
  203    H    LYS  26           H        LYS  26  13.882  11.550  -2.040
  204    HA   LYS  26           HA       LYS  26  12.390   9.637  -3.774
  205   1HB   LYS  26          1HB       LYS  26  14.399   9.660  -5.271
  206   2HB   LYS  26          2HB       LYS  26  13.538  11.196  -5.218
  207   1HG   LYS  26          1HG       LYS  26  15.161  12.162  -3.744
  208   2HG   LYS  26          2HG       LYS  26  15.929  10.604  -3.462
  209   1HD   LYS  26          1HD       LYS  26  17.270  11.887  -5.047
  210   2HD   LYS  26          2HD       LYS  26  16.558  10.498  -5.864
  211   1HE   LYS  26          1HE       LYS  26  16.431  12.760  -7.086
  212   2HE   LYS  26          2HE       LYS  26  14.936  11.837  -6.966
  213   1HZ   LYS  26          1HZ       LYS  26  15.755  14.042  -5.152
  214   2HZ   LYS  26          2HZ       LYS  26  14.604  14.163  -6.392
  215   3HZ   LYS  26          3HZ       LYS  26  14.306  13.162  -5.052
  216    H    LEU  27           H        LEU  27  13.219   7.491  -3.742
  217    HA   LEU  27           HA       LEU  27  15.355   6.940  -1.704
  218   1HB   LEU  27          1HB       LEU  27  12.924   6.347  -1.055
  219   2HB   LEU  27          2HB       LEU  27  13.023   5.108  -2.302
  220    HG   LEU  27           HG       LEU  27  15.045   4.174  -1.155
  221   1HD1  LEU  27          1HD1      LEU  27  14.513   6.507   0.656
  222   2HD1  LEU  27          2HD1      LEU  27  15.075   5.010   1.400
  223   3HD1  LEU  27          3HD1      LEU  27  16.048   5.794   0.163
  224   1HD2  LEU  27          1HD2      LEU  27  12.595   3.473  -0.708
  225   2HD2  LEU  27          2HD2      LEU  27  13.797   2.991   0.486
  226   3HD2  LEU  27          3HD2      LEU  27  12.747   4.371   0.801
  227    H    LYS  28           H        LYS  28  16.913   5.424  -2.363
  228    HA   LYS  28           HA       LYS  28  16.804   4.703  -5.237
  229   1HB   LYS  28          1HB       LYS  28  19.025   4.670  -3.180
  230   2HB   LYS  28          2HB       LYS  28  19.220   3.999  -4.801
  231   1HG   LYS  28          1HG       LYS  28  18.717   6.144  -5.815
  232   2HG   LYS  28          2HG       LYS  28  18.313   6.838  -4.245
  233   1HD   LYS  28          1HD       LYS  28  20.686   6.322  -3.517
  234   2HD   LYS  28          2HD       LYS  28  21.036   5.915  -5.198
  235   1HE   LYS  28          1HE       LYS  28  21.661   8.195  -5.002
  236   2HE   LYS  28          2HE       LYS  28  20.076   8.241  -5.773
  237   1HZ   LYS  28          1HZ       LYS  28  19.275   8.338  -3.306
  238   2HZ   LYS  28          2HZ       LYS  28  20.833   8.947  -3.030
  239   3HZ   LYS  28          3HZ       LYS  28  19.788   9.748  -4.103
  240    H    LYS  29           H        LYS  29  17.105   2.536  -5.956
  241    HA   LYS  29           HA       LYS  29  15.710   0.511  -4.536
  242   1HB   LYS  29          1HB       LYS  29  16.689  -1.040  -6.200
  243   2HB   LYS  29          2HB       LYS  29  16.014   0.408  -6.935
  244   1HG   LYS  29          1HG       LYS  29  18.030   0.596  -8.008
  245   2HG   LYS  29          2HG       LYS  29  18.644   1.190  -6.470
  246   1HD   LYS  29          1HD       LYS  29  19.279  -1.121  -5.839
  247   2HD   LYS  29          2HD       LYS  29  18.666  -1.704  -7.384
  248   1HE   LYS  29          1HE       LYS  29  20.283  -0.232  -8.560
  249   2HE   LYS  29          2HE       LYS  29  20.929   0.276  -7.000
  250   1HZ   LYS  29          1HZ       LYS  29  21.086  -2.328  -6.695
  251   2HZ   LYS  29          2HZ       LYS  29  21.204  -2.277  -8.386
  252   3HZ   LYS  29          3HZ       LYS  29  22.328  -1.432  -7.432
  253    H    SER  30           H        SER  30  19.206   1.163  -4.749
  254    HA   SER  30           HA       SER  30  20.113  -1.168  -3.424
  255   1HB   SER  30          1HB       SER  30  21.575   0.521  -4.564
  256   2HB   SER  30          2HB       SER  30  21.319   1.604  -3.199
  257    HG   SER  30           HG       SER  30  22.844  -0.696  -3.411
  258    H    GLU  31           H        GLU  31  19.050   1.944  -2.069
  259    HA   GLU  31           HA       GLU  31  19.543   0.971   0.649
  260   1HB   GLU  31          1HB       GLU  31  18.348   3.516  -0.471
  261   2HB   GLU  31          2HB       GLU  31  18.233   3.156   1.251
  262   1HG   GLU  31          1HG       GLU  31  20.219   4.517   0.840
  263   2HG   GLU  31          2HG       GLU  31  20.712   2.894   1.328
  264    H    LEU  32           H        LEU  32  16.845   1.321  -1.569
  265    HA   LEU  32           HA       LEU  32  14.733   0.777   0.286
  266   1HB   LEU  32          1HB       LEU  32  14.692   1.534  -2.261
  267   2HB   LEU  32          2HB       LEU  32  14.633  -0.195  -2.572
  268    HG   LEU  32           HG       LEU  32  12.697   1.144  -0.658
  269   1HD1  LEU  32          1HD1      LEU  32  12.531   0.847  -3.659
  270   2HD1  LEU  32          2HD1      LEU  32  11.097   1.030  -2.651
  271   3HD1  LEU  32          3HD1      LEU  32  12.311   2.306  -2.701
  272   1HD2  LEU  32          1HD2      LEU  32  12.745  -1.468  -2.197
  273   2HD2  LEU  32          2HD2      LEU  32  12.728  -1.247  -0.450
  274   3HD2  LEU  32          3HD2      LEU  32  11.303  -0.850  -1.400
  275    H    LYS  33           H        LYS  33  16.718  -1.422  -1.759
  276    HA   LYS  33           HA       LYS  33  15.447  -3.814  -1.064
  277   1HB   LYS  33          1HB       LYS  33  17.392  -3.546  -2.673
  278   2HB   LYS  33          2HB       LYS  33  18.455  -3.498  -1.266
  279   1HG   LYS  33          1HG       LYS  33  17.543  -5.714  -0.554
  280   2HG   LYS  33          2HG       LYS  33  16.604  -5.771  -2.047
  281   1HD   LYS  33          1HD       LYS  33  18.609  -5.762  -3.392
  282   2HD   LYS  33          2HD       LYS  33  19.617  -5.459  -1.976
  283   1HE   LYS  33          1HE       LYS  33  19.786  -7.809  -2.464
  284   2HE   LYS  33          2HE       LYS  33  18.773  -7.653  -1.029
  285   1HZ   LYS  33          1HZ       LYS  33  17.461  -7.622  -3.643
  286   2HZ   LYS  33          2HZ       LYS  33  18.048  -9.111  -3.073
  287   3HZ   LYS  33          3HZ       LYS  33  16.909  -8.239  -2.162
  288    H    GLU  34           H        GLU  34  18.261  -2.357   0.600
  289    HA   GLU  34           HA       GLU  34  18.448  -4.110   2.762
  290   1HB   GLU  34          1HB       GLU  34  19.928  -2.103   2.353
  291   2HB   GLU  34          2HB       GLU  34  18.652  -1.095   3.038
  292   1HG   GLU  34          1HG       GLU  34  18.765  -2.366   5.145
  293   2HG   GLU  34          2HG       GLU  34  20.031  -3.389   4.464
  294    H    LEU  35           H        LEU  35  16.042  -1.546   2.285
  295    HA   LEU  35           HA       LEU  35  14.907  -1.766   4.942
  296   1HB   LEU  35          1HB       LEU  35  14.519   0.209   3.469
  297   2HB   LEU  35          2HB       LEU  35  13.592  -0.813   2.376
  298    HG   LEU  35           HG       LEU  35  11.995  -1.313   4.203
  299   1HD1  LEU  35          1HD1      LEU  35  13.936   0.380   5.761
  300   2HD1  LEU  35          2HD1      LEU  35  12.228   0.416   6.198
  301   3HD1  LEU  35          3HD1      LEU  35  13.114  -1.105   6.240
  302   1HD2  LEU  35          1HD2      LEU  35  11.788   0.681   2.614
  303   2HD2  LEU  35          2HD2      LEU  35  10.861   0.790   4.110
  304   3HD2  LEU  35          3HD2      LEU  35  12.376   1.678   3.944
  305    H    ILE  36           H        ILE  36  14.147  -3.357   1.825
  306    HA   ILE  36           HA       ILE  36  11.817  -4.762   2.638
  307    HB   ILE  36           HB       ILE  36  14.050  -5.574   0.760
  308   1HG1  ILE  36          1HG1      ILE  36  11.294  -4.403   0.249
  309   2HG1  ILE  36          2HG1      ILE  36  12.788  -3.471   0.240
  310   1HG2  ILE  36          1HG2      ILE  36  11.317  -6.761   1.307
  311   2HG2  ILE  36          2HG2      ILE  36  12.202  -7.076  -0.182
  312   3HG2  ILE  36          3HG2      ILE  36  12.875  -7.581   1.365
  313   1HD1  ILE  36          1HD1      ILE  36  13.614  -5.195  -1.513
  314   2HD1  ILE  36          2HD1      ILE  36  11.911  -5.627  -1.674
  315   3HD1  ILE  36          3HD1      ILE  36  12.442  -3.985  -2.034
  316    H    ASN  37           H        ASN  37  15.262  -5.646   2.962
  317    HA   ASN  37           HA       ASN  37  14.888  -8.231   4.022
  318   1HB   ASN  37          1HB       ASN  37  17.099  -6.324   4.813
  319   2HB   ASN  37          2HB       ASN  37  17.160  -8.087   4.793
  320   1HD2  ASN  37          2HD2      ASN  37  19.078  -7.639   3.265
  321   2HD2  ASN  37          1HD2      ASN  37  18.732  -7.418   1.618
  322    H    ASN  38           H        ASN  38  15.393  -5.183   5.837
  323    HA   ASN  38           HA       ASN  38  14.740  -6.537   8.374
  324   1HB   ASN  38          1HB       ASN  38  15.493  -3.689   7.687
  325   2HB   ASN  38          2HB       ASN  38  15.149  -4.244   9.326
  326   1HD2  ASN  38          2HD2      ASN  38  17.445  -4.534   6.633
  327   2HD2  ASN  38          1HD2      ASN  38  18.667  -5.294   7.533
  328    H    GLU  39           H        GLU  39  12.805  -5.347   5.953
  329    HA   GLU  39           HA       GLU  39  10.799  -4.176   7.853
  330   1HB   GLU  39          1HB       GLU  39  11.367  -2.775   5.925
  331   2HB   GLU  39          2HB       GLU  39  10.927  -4.086   4.828
  332   1HG   GLU  39          1HG       GLU  39   8.634  -3.969   5.429
  333   2HG   GLU  39          2HG       GLU  39   8.976  -2.994   6.859
  334    H    LEU  40           H        LEU  40  11.296  -6.818   5.567
  335    HA   LEU  40           HA       LEU  40   8.609  -7.917   6.359
  336   1HB   LEU  40          1HB       LEU  40  10.057  -8.367   3.736
  337   2HB   LEU  40          2HB       LEU  40   8.449  -8.946   4.166
  338    HG   LEU  40           HG       LEU  40   9.244  -6.023   3.991
  339   1HD1  LEU  40          1HD1      LEU  40   9.139  -7.401   1.809
  340   2HD1  LEU  40          2HD1      LEU  40   7.408  -7.521   2.114
  341   3HD1  LEU  40          3HD1      LEU  40   8.156  -5.940   1.884
  342   1HD2  LEU  40          1HD2      LEU  40   6.684  -7.483   4.661
  343   2HD2  LEU  40          2HD2      LEU  40   7.429  -6.119   5.493
  344   3HD2  LEU  40          3HD2      LEU  40   6.627  -5.870   3.947
  345    H    SER  41           H        SER  41  11.388  -8.286   7.492
  346    HA   SER  41           HA       SER  41  12.477 -10.806   6.815
  347   1HB   SER  41          1HB       SER  41  13.495  -9.150   8.403
  348   2HB   SER  41          2HB       SER  41  12.290  -9.620   9.599
  349    HG   SER  41           HG       SER  41  13.116 -11.710   9.543
  350    H    HIS  42           H        HIS  42  10.191 -10.142   9.515
  351    HA   HIS  42           HA       HIS  42   9.678 -12.896  10.052
  352   1HB   HIS  42          1HB       HIS  42   7.730 -10.622  10.494
  353   2HB   HIS  42          2HB       HIS  42   7.849 -12.129  11.403
  354    HD1  HIS  42           HD1      HIS  42  10.303  -9.333  10.501
  355    HD2  HIS  42           HD2      HIS  42   9.179 -11.671  13.764
  356    HE1  HIS  42           HE1      HIS  42  11.754  -8.598  12.442
  357    H    PHE  43           H        PHE  43   7.950 -10.547   8.001
  358    HA   PHE  43           HA       PHE  43   5.809 -12.257   7.254
  359   1HB   PHE  43          1HB       PHE  43   6.572  -9.655   6.668
  360   2HB   PHE  43          2HB       PHE  43   6.777 -10.441   5.108
  361    HD1  PHE  43           HD1      PHE  43   4.345  -9.945   7.899
  362    HD2  PHE  43           HD2      PHE  43   4.891 -10.945   3.757
  363    HE1  PHE  43           HE1      PHE  43   1.891  -9.859   7.555
  364    HE2  PHE  43           HE2      PHE  43   2.436 -10.859   3.413
  365    HZ   PHE  43           HZ       PHE  43   0.936 -10.316   5.313
  366    H    LEU  44           H        LEU  44   9.127 -12.091   6.172
  367    HA   LEU  44           HA       LEU  44   9.078 -13.365   3.712
  368   1HB   LEU  44          1HB       LEU  44  11.080 -12.566   5.170
  369   2HB   LEU  44          2HB       LEU  44  11.063 -14.192   5.838
  370    HG   LEU  44           HG       LEU  44  11.137 -13.762   2.840
  371   1HD1  LEU  44          1HD1      LEU  44  13.484 -13.793   4.754
  372   2HD1  LEU  44          2HD1      LEU  44  13.622 -13.979   3.006
  373   3HD1  LEU  44          3HD1      LEU  44  13.008 -12.472   3.686
  374   1HD2  LEU  44          1HD2      LEU  44  11.957 -15.993   4.728
  375   2HD2  LEU  44          2HD2      LEU  44  10.721 -16.043   3.473
  376   3HD2  LEU  44          3HD2      LEU  44  12.420 -15.959   3.030
  377    H    GLU  45           H        GLU  45   9.040 -14.992   6.904
  378    HA   GLU  45           HA       GLU  45   9.007 -17.648   5.999
  379   1HB   GLU  45          1HB       GLU  45   9.069 -16.790   8.408
  380   2HB   GLU  45          2HB       GLU  45   7.313 -16.665   8.299
  381   1HG   GLU  45          1HG       GLU  45   7.214 -19.075   7.666
  382   2HG   GLU  45          2HG       GLU  45   8.960 -19.179   7.898
  383    H    GLU  46           H        GLU  46   6.327 -15.341   6.197
  384    HA   GLU  46           HA       GLU  46   4.359 -17.353   5.393
  385   1HB   GLU  46          1HB       GLU  46   3.940 -15.280   6.861
  386   2HB   GLU  46          2HB       GLU  46   3.951 -14.360   5.357
  387   1HG   GLU  46          1HG       GLU  46   2.125 -15.712   4.468
  388   2HG   GLU  46          2HG       GLU  46   2.156 -16.744   5.898
  389    H    ILE  47           H        ILE  47   6.100 -17.611   3.411
  390    HA   ILE  47           HA       ILE  47   4.882 -16.119   1.101
  391    HB   ILE  47           HB       ILE  47   7.781 -16.932   1.497
  392   1HG1  ILE  47          1HG1      ILE  47   6.549 -14.224   0.901
  393   2HG1  ILE  47          2HG1      ILE  47   6.951 -14.771   2.528
  394   1HG2  ILE  47          1HG2      ILE  47   6.269 -15.984  -0.951
  395   2HG2  ILE  47          2HG2      ILE  47   8.020 -15.837  -0.812
  396   3HG2  ILE  47          3HG2      ILE  47   7.266 -17.429  -0.789
  397   1HD1  ILE  47          1HD1      ILE  47   8.971 -14.701   0.274
  398   2HD1  ILE  47          2HD1      ILE  47   8.738 -13.360   1.394
  399   3HD1  ILE  47          3HD1      ILE  47   9.288 -14.925   1.991
  400    H    LYS  48           H        LYS  48   4.851 -17.397  -0.916
  401    HA   LYS  48           HA       LYS  48   5.336 -20.303  -0.607
  402   1HB   LYS  48          1HB       LYS  48   2.650 -19.111  -1.386
  403   2HB   LYS  48          2HB       LYS  48   3.061 -20.821  -1.511
  404   1HG   LYS  48          1HG       LYS  48   3.555 -20.826   0.947
  405   2HG   LYS  48          2HG       LYS  48   2.967 -19.164   1.025
  406   1HD   LYS  48          1HD       LYS  48   0.794 -19.979   0.026
  407   2HD   LYS  48          2HD       LYS  48   1.392 -21.626   0.230
  408   1HE   LYS  48          1HE       LYS  48   0.099 -21.186   2.181
  409   2HE   LYS  48          2HE       LYS  48   1.779 -21.019   2.690
  410   1HZ   LYS  48          1HZ       LYS  48   0.927 -18.551   1.703
  411   2HZ   LYS  48          2HZ       LYS  48  -0.265 -19.102   2.776
  412   3HZ   LYS  48          3HZ       LYS  48   1.344 -18.954   3.300
  413    H    GLU  49           H        GLU  49   4.266 -17.635  -2.702
  414    HA   GLU  49           HA       GLU  49   5.098 -19.064  -5.147
  415   1HB   GLU  49          1HB       GLU  49   4.272 -16.163  -4.841
  416   2HB   GLU  49          2HB       GLU  49   4.292 -17.119  -6.322
  417   1HG   GLU  49          1HG       GLU  49   2.552 -17.723  -3.913
  418   2HG   GLU  49          2HG       GLU  49   1.999 -16.892  -5.368
  419    H    GLN  50           H        GLN  50   7.327 -19.167  -3.902
  420    HA   GLN  50           HA       GLN  50   9.029 -17.060  -3.460
  421   1HB   GLN  50          1HB       GLN  50   9.591 -19.472  -3.165
  422   2HB   GLN  50          2HB       GLN  50   9.842 -19.592  -4.907
  423   1HG   GLN  50          1HG       GLN  50  11.672 -18.056  -4.848
  424   2HG   GLN  50          2HG       GLN  50  11.298 -17.568  -3.195
  425   1HE2  GLN  50          2HE2      GLN  50  13.160 -19.752  -5.077
  426   2HE2  GLN  50          1HE2      GLN  50  13.672 -20.762  -3.812
  427    H    GLU  51           H        GLU  51   7.986 -18.263  -6.610
  428    HA   GLU  51           HA       GLU  51  10.006 -16.824  -8.110
  429   1HB   GLU  51          1HB       GLU  51   8.811 -18.785  -9.067
  430   2HB   GLU  51          2HB       GLU  51   7.308 -17.862  -9.047
  431   1HG   GLU  51          1HG       GLU  51   8.134 -16.299 -10.656
  432   2HG   GLU  51          2HG       GLU  51   9.785 -16.899 -10.493
  433    H    VAL  52           H        VAL  52   6.970 -15.862  -6.697
  434    HA   VAL  52           HA       VAL  52   6.685 -13.477  -8.384
  435    HB   VAL  52           HB       VAL  52   5.515 -14.272  -5.696
  436   1HG1  VAL  52          1HG1      VAL  52   5.161 -11.765  -7.352
  437   2HG1  VAL  52          2HG1      VAL  52   3.961 -12.288  -6.169
  438   3HG1  VAL  52          3HG1      VAL  52   5.598 -11.886  -5.648
  439   1HG2  VAL  52          1HG2      VAL  52   4.778 -15.428  -7.854
  440   2HG2  VAL  52          2HG2      VAL  52   3.499 -14.659  -6.913
  441   3HG2  VAL  52          3HG2      VAL  52   4.133 -13.865  -8.354
  442    H    VAL  53           H        VAL  53   7.895 -14.151  -5.068
  443    HA   VAL  53           HA       VAL  53   8.788 -11.473  -4.620
  444    HB   VAL  53           HB       VAL  53   9.753 -14.108  -3.464
  445   1HG1  VAL  53          1HG1      VAL  53  10.344 -11.234  -2.717
  446   2HG1  VAL  53          2HG1      VAL  53  10.587 -12.579  -1.603
  447   3HG1  VAL  53          3HG1      VAL  53  11.501 -12.506  -3.110
  448   1HG2  VAL  53          1HG2      VAL  53   7.787 -11.999  -2.521
  449   2HG2  VAL  53          2HG2      VAL  53   7.421 -13.669  -2.955
  450   3HG2  VAL  53          3HG2      VAL  53   8.371 -13.321  -1.511
  451    H    ASP  54           H        ASP  54  10.185 -14.258  -6.235
  452    HA   ASP  54           HA       ASP  54  12.887 -13.390  -6.381
  453   1HB   ASP  54          1HB       ASP  54  11.941 -15.669  -7.037
  454   2HB   ASP  54          2HB       ASP  54  11.452 -14.922  -8.559
  455    H    LYS  55           H        LYS  55  10.175 -12.870  -8.680
  456    HA   LYS  55           HA       LYS  55  11.770 -11.298 -10.482
  457   1HB   LYS  55          1HB       LYS  55   8.788 -11.580 -10.064
  458   2HB   LYS  55          2HB       LYS  55   9.439 -10.447 -11.249
  459   1HG   LYS  55          1HG       LYS  55  10.481 -12.192 -12.496
  460   2HG   LYS  55          2HG       LYS  55  10.231 -13.365 -11.202
  461   1HD   LYS  55          1HD       LYS  55   7.857 -13.382 -11.559
  462   2HD   LYS  55          2HD       LYS  55   7.949 -11.995 -12.645
  463   1HE   LYS  55          1HE       LYS  55   7.726 -13.971 -14.013
  464   2HE   LYS  55          2HE       LYS  55   9.386 -13.399 -14.177
  465   1HZ   LYS  55          1HZ       LYS  55  10.018 -14.999 -12.433
  466   2HZ   LYS  55          2HZ       LYS  55   8.432 -15.602 -12.430
  467   3HZ   LYS  55          3HZ       LYS  55   9.395 -15.752 -13.823
  468    H    VAL  56           H        VAL  56  10.103 -10.488  -7.504
  469    HA   VAL  56           HA       VAL  56  10.037  -7.625  -7.899
  470    HB   VAL  56           HB       VAL  56  10.236  -9.333  -5.400
  471   1HG1  VAL  56          1HG1      VAL  56   9.956  -6.347  -5.780
  472   2HG1  VAL  56          2HG1      VAL  56   9.432  -7.157  -4.303
  473   3HG1  VAL  56          3HG1      VAL  56  11.127  -7.212  -4.785
  474   1HG2  VAL  56          1HG2      VAL  56   8.149  -9.474  -6.818
  475   2HG2  VAL  56          2HG2      VAL  56   7.869  -8.872  -5.184
  476   3HG2  VAL  56          3HG2      VAL  56   7.918  -7.748  -6.542
  477    H    MET  57           H        MET  57  12.353  -9.709  -6.125
  478    HA   MET  57           HA       MET  57  14.287  -7.750  -5.609
  479   1HB   MET  57          1HB       MET  57  14.416 -10.728  -6.031
  480   2HB   MET  57          2HB       MET  57  15.918  -9.823  -5.850
  481   1HG   MET  57          1HG       MET  57  15.034 -10.724  -3.682
  482   2HG   MET  57          2HG       MET  57  15.210  -8.970  -3.690
  483   1HE   MET  57          1HE       MET  57  13.817  -9.842  -1.512
  484   2HE   MET  57          2HE       MET  57  13.449  -8.157  -1.904
  485   3HE   MET  57          3HE       MET  57  12.152  -9.268  -1.470
  486    H    GLU  58           H        GLU  58  13.596  -9.418  -8.635
  487    HA   GLU  58           HA       GLU  58  16.030  -8.314  -9.910
  488   1HB   GLU  58          1HB       GLU  58  15.126 -10.622 -10.499
  489   2HB   GLU  58          2HB       GLU  58  13.744  -9.809 -11.237
  490   1HG   GLU  58          1HG       GLU  58  15.165  -8.669 -12.817
  491   2HG   GLU  58          2HG       GLU  58  16.620  -9.228 -11.991
  492    H    THR  59           H        THR  59  12.532  -7.768  -9.885
  493    HA   THR  59           HA       THR  59  12.638  -5.753 -11.971
  494    HB   THR  59           HB       THR  59  10.593  -5.902  -9.737
  495    HG1  THR  59           HG1      THR  59   9.479  -7.247 -11.361
  496   1HG2  THR  59          1HG2      THR  59  10.526  -4.935 -12.607
  497   2HG2  THR  59          2HG2      THR  59   9.106  -5.050 -11.568
  498   3HG2  THR  59          3HG2      THR  59  10.414  -3.942 -11.155
  499    H    LEU  60           H        LEU  60  12.777  -5.611  -8.385
  500    HA   LEU  60           HA       LEU  60  13.072  -2.734  -8.269
  501   1HB   LEU  60          1HB       LEU  60  12.568  -4.410  -6.354
  502   2HB   LEU  60          2HB       LEU  60  14.299  -4.738  -6.370
  503    HG   LEU  60           HG       LEU  60  14.505  -2.095  -6.258
  504   1HD1  LEU  60          1HD1      LEU  60  11.737  -2.619  -5.125
  505   2HD1  LEU  60          2HD1      LEU  60  12.656  -1.139  -4.867
  506   3HD1  LEU  60          3HD1      LEU  60  12.135  -1.576  -6.490
  507   1HD2  LEU  60          1HD2      LEU  60  13.761  -3.921  -3.961
  508   2HD2  LEU  60          2HD2      LEU  60  15.377  -3.465  -4.495
  509   3HD2  LEU  60          3HD2      LEU  60  14.335  -2.271  -3.721
  510    H    ASP  61           H        ASP  61  15.508  -5.357  -8.031
  511    HA   ASP  61           HA       ASP  61  17.794  -3.746  -8.118
  512   1HB   ASP  61          1HB       ASP  61  17.827  -6.216  -7.815
  513   2HB   ASP  61          2HB       ASP  61  17.429  -6.412  -9.522
  514    H    GLU  62           H        GLU  62  15.441  -4.281 -10.573
  515    HA   GLU  62           HA       GLU  62  17.231  -3.155 -12.684
  516   1HB   GLU  62          1HB       GLU  62  14.575  -4.550 -12.728
  517   2HB   GLU  62          2HB       GLU  62  15.223  -3.743 -14.148
  518   1HG   GLU  62          1HG       GLU  62  16.817  -5.825 -12.643
  519   2HG   GLU  62          2HG       GLU  62  15.709  -6.270 -13.941
  520    H    ASP  63           H        ASP  63  16.441  -1.531 -10.700
  521    HA   ASP  63           HA       ASP  63  14.193   0.092 -10.782
  522   1HB   ASP  63          1HB       ASP  63  15.670   1.972 -10.175
  523   2HB   ASP  63          2HB       ASP  63  16.047   0.508  -9.268
  524    H    GLY  64           H        GLY  64  16.888  -0.005 -13.048
  525   1HA   GLY  64          1HA       GLY  64  17.259   1.015 -15.104
  526   2HA   GLY  64          2HA       GLY  64  15.524   0.738 -15.318
  527    H    ASP  65           H        ASP  65  15.484   2.794 -12.787
  528    HA   ASP  65           HA       ASP  65  15.367   5.196 -14.563
  529   1HB   ASP  65          1HB       ASP  65  14.052   6.157 -12.587
  530   2HB   ASP  65          2HB       ASP  65  13.287   4.844 -13.482
  531    H    GLY  66           H        GLY  66  16.984   4.088 -11.498
  532   1HA   GLY  66          1HA       GLY  66  19.140   5.016 -10.920
  533   2HA   GLY  66          2HA       GLY  66  18.662   6.531 -11.682
  534    H    GLU  67           H        GLU  67  15.934   6.338 -10.418
  535    HA   GLU  67           HA       GLU  67  16.560   6.572  -7.528
  536   1HB   GLU  67          1HB       GLU  67  15.246   8.839  -9.065
  537   2HB   GLU  67          2HB       GLU  67  15.629   8.821  -7.344
  538   1HG   GLU  67          1HG       GLU  67  18.058   8.497  -7.988
  539   2HG   GLU  67          2HG       GLU  67  17.582   8.808  -9.658
  540    H    CYS  68           H        CYS  68  14.849   5.759  -6.328
  541    HA   CYS  68           HA       CYS  68  12.257   5.296  -7.765
  542   1HB   CYS  68          1HB       CYS  68  13.126   3.936  -5.209
  543   2HB   CYS  68          2HB       CYS  68  11.915   3.408  -6.376
  544    HG   CYS  68           HG       CYS  68  14.506   2.308  -6.546
  545    H    ASP  69           H        ASP  69  10.512   6.439  -7.073
  546    HA   ASP  69           HA       ASP  69  10.787   8.225  -4.757
  547   1HB   ASP  69          1HB       ASP  69   9.634   8.797  -6.985
  548   2HB   ASP  69          2HB       ASP  69   8.291   7.808  -6.411
  549    H    PHE  70           H        PHE  70   8.351   8.327  -3.589
  550    HA   PHE  70           HA       PHE  70   8.307   5.903  -1.975
  551   1HB   PHE  70          1HB       PHE  70   7.795   8.189  -1.060
  552   2HB   PHE  70          2HB       PHE  70   6.337   8.223  -2.046
  553    HD1  PHE  70           HD1      PHE  70   4.586   6.359  -1.686
  554    HD2  PHE  70           HD2      PHE  70   7.788   7.161   1.063
  555    HE1  PHE  70           HE1      PHE  70   3.356   5.157   0.100
  556    HE2  PHE  70           HE2      PHE  70   6.558   5.963   2.847
  557    HZ   PHE  70           HZ       PHE  70   4.343   4.958   2.366
  558    H    GLN  71           H        GLN  71   6.278   7.250  -4.554
  559    HA   GLN  71           HA       GLN  71   4.094   5.468  -4.390
  560   1HB   GLN  71          1HB       GLN  71   4.287   7.380  -6.000
  561   2HB   GLN  71          2HB       GLN  71   5.435   6.424  -6.938
  562   1HG   GLN  71          1HG       GLN  71   3.760   4.712  -7.345
  563   2HG   GLN  71          2HG       GLN  71   2.614   5.530  -6.281
  564   1HE2  GLN  71          2HE2      GLN  71   1.779   7.673  -7.020
  565   2HE2  GLN  71          1HE2      GLN  71   1.787   8.055  -8.674
  566    H    GLU  72           H        GLU  72   7.335   4.964  -5.734
  567    HA   GLU  72           HA       GLU  72   6.714   2.337  -6.808
  568   1HB   GLU  72          1HB       GLU  72   9.392   3.586  -6.110
  569   2HB   GLU  72          2HB       GLU  72   9.166   2.119  -7.064
  570   1HG   GLU  72          1HG       GLU  72   8.013   4.822  -7.805
  571   2HG   GLU  72          2HG       GLU  72   9.510   4.167  -8.469
  572    H    PHE  73           H        PHE  73   7.602   3.541  -3.685
  573    HA   PHE  73           HA       PHE  73   8.430   0.911  -2.611
  574   1HB   PHE  73          1HB       PHE  73   9.387   2.888  -1.557
  575   2HB   PHE  73          2HB       PHE  73   7.789   3.592  -1.328
  576    HD1  PHE  73           HD1      PHE  73   9.992   0.763  -0.314
  577    HD2  PHE  73           HD2      PHE  73   6.460   3.042   0.568
  578    HE1  PHE  73           HE1      PHE  73   9.816  -0.363   1.888
  579    HE2  PHE  73           HE2      PHE  73   6.285   1.918   2.772
  580    HZ   PHE  73           HZ       PHE  73   7.963   0.216   3.432
  581    H    MET  74           H        MET  74   5.437   2.836  -2.593
  582    HA   MET  74           HA       MET  74   4.125   0.891  -0.887
  583   1HB   MET  74          1HB       MET  74   3.415   3.361  -1.460
  584   2HB   MET  74          2HB       MET  74   2.616   2.619  -2.846
  585   1HG   MET  74          1HG       MET  74   0.975   2.686  -1.107
  586   2HG   MET  74          2HG       MET  74   1.524   1.013  -1.184
  587   1HE   MET  74          1HE       MET  74   2.720  -0.239   0.590
  588   2HE   MET  74          2HE       MET  74   2.418   0.224   2.262
  589   3HE   MET  74          3HE       MET  74   1.077   0.102   1.117
  590    H    ALA  75           H        ALA  75   4.677   1.065  -4.406
  591    HA   ALA  75           HA       ALA  75   2.737  -1.071  -4.974
  592   1HB   ALA  75          1HB       ALA  75   4.971   0.174  -6.597
  593   2HB   ALA  75          2HB       ALA  75   3.807  -1.000  -7.211
  594   3HB   ALA  75          3HB       ALA  75   3.260   0.592  -6.687
  595    H    PHE  76           H        PHE  76   6.344  -0.959  -5.105
  596    HA   PHE  76           HA       PHE  76   6.609  -3.742  -5.549
  597   1HB   PHE  76          1HB       PHE  76   8.433  -1.703  -4.271
  598   2HB   PHE  76          2HB       PHE  76   8.902  -3.400  -4.331
  599    HD1  PHE  76           HD1      PHE  76   8.363  -4.515  -6.791
  600    HD2  PHE  76           HD2      PHE  76   9.260  -0.382  -6.018
  601    HE1  PHE  76           HE1      PHE  76   9.084  -4.225  -9.140
  602    HE2  PHE  76           HE2      PHE  76   9.981  -0.100  -8.367
  603    HZ   PHE  76           HZ       PHE  76   9.895  -2.020  -9.929
  604    H    VAL  77           H        VAL  77   6.074  -1.967  -2.569
  605    HA   VAL  77           HA       VAL  77   6.626  -4.193  -0.803
  606    HB   VAL  77           HB       VAL  77   5.023  -1.648  -0.443
  607   1HG1  VAL  77          1HG1      VAL  77   5.631  -3.888   1.498
  608   2HG1  VAL  77          2HG1      VAL  77   5.253  -2.252   2.038
  609   3HG1  VAL  77          3HG1      VAL  77   4.063  -3.175   1.121
  610   1HG2  VAL  77          1HG2      VAL  77   7.601  -1.678  -0.721
  611   2HG2  VAL  77          2HG2      VAL  77   6.943  -0.831   0.678
  612   3HG2  VAL  77          3HG2      VAL  77   7.629  -2.444   0.867
  613    H    SER  78           H        SER  78   3.757  -3.093  -2.543
  614    HA   SER  78           HA       SER  78   1.883  -4.780  -1.145
  615   1HB   SER  78          1HB       SER  78   1.253  -2.808  -2.562
  616   2HB   SER  78          2HB       SER  78   1.697  -3.743  -3.987
  617    HG   SER  78           HG       SER  78   0.147  -5.296  -2.578
  618    H    MET  79           H        MET  79   3.602  -5.208  -4.281
  619    HA   MET  79           HA       MET  79   2.496  -7.694  -4.969
  620   1HB   MET  79          1HB       MET  79   5.392  -6.906  -5.380
  621   2HB   MET  79          2HB       MET  79   4.442  -8.023  -6.361
  622   1HG   MET  79          1HG       MET  79   2.867  -6.080  -6.832
  623   2HG   MET  79          2HG       MET  79   4.079  -5.031  -6.095
  624   1HE   MET  79          1HE       MET  79   4.999  -3.590  -7.701
  625   2HE   MET  79          2HE       MET  79   5.198  -3.914  -9.421
  626   3HE   MET  79          3HE       MET  79   3.589  -3.959  -8.704
  627    H    VAL  80           H        VAL  80   5.499  -7.137  -3.110
  628    HA   VAL  80           HA       VAL  80   6.082  -9.843  -2.582
  629    HB   VAL  80           HB       VAL  80   6.501  -7.498  -0.696
  630   1HG1  VAL  80          1HG1      VAL  80   7.773 -10.241  -0.899
  631   2HG1  VAL  80          2HG1      VAL  80   8.441  -8.925   0.066
  632   3HG1  VAL  80          3HG1      VAL  80   6.855  -9.591   0.459
  633   1HG2  VAL  80          1HG2      VAL  80   7.410  -7.250  -3.056
  634   2HG2  VAL  80          2HG2      VAL  80   8.630  -7.196  -1.782
  635   3HG2  VAL  80          3HG2      VAL  80   8.415  -8.664  -2.737
  636    H    THR  81           H        THR  81   4.078  -7.597  -0.624
  637    HA   THR  81           HA       THR  81   3.327  -9.608   1.302
  638    HB   THR  81           HB       THR  81   1.376  -7.915   1.678
  639    HG1  THR  81           HG1      THR  81   2.837  -6.811  -0.410
  640   1HG2  THR  81          1HG2      THR  81   4.296  -7.183   1.971
  641   2HG2  THR  81          2HG2      THR  81   2.987  -6.268   2.719
  642   3HG2  THR  81          3HG2      THR  81   3.258  -7.950   3.173
  643    H    THR  82           H        THR  82   1.886  -8.394  -1.701
  644    HA   THR  82           HA       THR  82  -0.495 -10.033  -1.509
  645    HB   THR  82           HB       THR  82   0.698  -8.939  -4.064
  646    HG1  THR  82           HG1      THR  82  -1.109  -7.506  -2.474
  647   1HG2  THR  82          1HG2      THR  82  -1.321 -10.468  -4.092
  648   2HG2  THR  82          2HG2      THR  82  -2.182  -9.230  -3.178
  649   3HG2  THR  82          3HG2      THR  82  -1.590  -8.875  -4.801
  650    H    ALA  83           H        ALA  83   2.772 -10.610  -2.457
  651    HA   ALA  83           HA       ALA  83   2.500 -12.680  -4.356
  652   1HB   ALA  83          1HB       ALA  83   4.662 -11.647  -3.518
  653   2HB   ALA  83          2HB       ALA  83   4.509 -12.665  -2.087
  654   3HB   ALA  83          3HB       ALA  83   4.697 -13.402  -3.678
  655    H    CYS  84           H        CYS  84   2.457 -12.866  -0.793
  656    HA   CYS  84           HA       CYS  84   1.914 -15.727  -0.792
  657   1HB   CYS  84          1HB       CYS  84   1.548 -15.439   1.613
  658   2HB   CYS  84          2HB       CYS  84   2.994 -14.553   1.128
  659    HG   CYS  84           HG       CYS  84   0.338 -13.282   2.055
  660    H    HIS  85           H        HIS  85   0.133 -14.836  -2.551
  661    HA   HIS  85           HA       HIS  85  -2.321 -13.767  -1.787
  662   1HB   HIS  85          1HB       HIS  85  -1.677 -14.444  -4.113
  663   2HB   HIS  85          2HB       HIS  85  -1.970 -16.124  -3.660
  664    HD1  HIS  85           HD1      HIS  85  -4.326 -16.938  -3.885
  665    HD2  HIS  85           HD2      HIS  85  -4.132 -12.775  -3.783
  666    HE1  HIS  85           HE1      HIS  85  -6.677 -16.101  -4.313
  667    H    GLU  86           H        GLU  86  -4.436 -15.196  -1.705
  668    HA   GLU  86           HA       GLU  86  -5.746 -16.621  -0.391
  669   1HB   GLU  86          1HB       GLU  86  -4.238 -18.261  -1.746
  670   2HB   GLU  86          2HB       GLU  86  -3.367 -18.477  -0.229
  671   1HG   GLU  86          1HG       GLU  86  -5.422 -19.192   0.890
  672   2HG   GLU  86          2HG       GLU  86  -6.356 -18.875  -0.571
  673    H    PHE  87           H        PHE  87  -3.783 -14.654   0.862
  674    HA   PHE  87           HA       PHE  87  -2.797 -15.827   3.290
  675   1HB   PHE  87          1HB       PHE  87  -2.817 -13.408   4.111
  676   2HB   PHE  87          2HB       PHE  87  -1.867 -13.725   2.661
  677    HD1  PHE  87           HD1      PHE  87  -2.734 -13.087   0.423
  678    HD2  PHE  87           HD2      PHE  87  -4.814 -12.065   4.038
  679    HE1  PHE  87           HE1      PHE  87  -4.073 -11.412  -0.822
  680    HE2  PHE  87           HE2      PHE  87  -6.150 -10.386   2.795
  681    HZ   PHE  87           HZ       PHE  87  -5.780 -10.060   0.365
  682    H    PHE  88           H        PHE  88  -5.952 -14.724   2.299
  683    HA   PHE  88           HA       PHE  88  -7.195 -14.177   4.768
  684   1HB   PHE  88          1HB       PHE  88  -8.495 -15.865   2.622
  685   2HB   PHE  88          2HB       PHE  88  -9.267 -14.731   3.728
  686    HD1  PHE  88           HD1      PHE  88  -8.591 -12.237   3.548
  687    HD2  PHE  88           HD2      PHE  88  -7.777 -15.146   0.492
  688    HE1  PHE  88           HE1      PHE  88  -8.312 -10.413   1.886
  689    HE2  PHE  88           HE2      PHE  88  -7.497 -13.324  -1.167
  690    HZ   PHE  88           HZ       PHE  88  -7.768 -10.961  -0.471
  691    H    GLU  89           H        GLU  89  -6.418 -17.300   3.304
  692    HA   GLU  89           HA       GLU  89  -7.591 -18.764   5.568
  693   1HB   GLU  89          1HB       GLU  89  -6.024 -19.651   3.130
  694   2HB   GLU  89          2HB       GLU  89  -6.629 -20.763   4.359
  695   1HG   GLU  89          1HG       GLU  89  -8.256 -20.690   2.573
  696   2HG   GLU  89          2HG       GLU  89  -8.937 -19.829   3.954
  697    H    HIS  90           H        HIS  90  -5.901 -17.240   6.846
  698    HA   HIS  90           HA       HIS  90  -3.150 -18.141   6.880
  699   1HB   HIS  90          1HB       HIS  90  -3.893 -15.899   7.710
  700   2HB   HIS  90          2HB       HIS  90  -4.695 -16.703   9.060
  701    HD1  HIS  90           HD1      HIS  90  -3.024 -18.261  10.578
  702    HD2  HIS  90           HD2      HIS  90  -1.213 -15.374   8.178
  703    HE1  HIS  90           HE1      HIS  90  -0.679 -17.946  11.482
  704    H    GLU  91           H        GLU  91  -2.771 -20.261   7.396
  705    HA   GLU  91           HA       GLU  91  -4.405 -21.940   8.964
  706   1HB   GLU  91          1HB       GLU  91  -2.468 -23.406   9.154
  707   2HB   GLU  91          2HB       GLU  91  -2.497 -22.706   7.535
  708   1HG   GLU  91          1HG       GLU  91  -0.949 -20.886   8.450
  709   2HG   GLU  91          2HG       GLU  91  -0.744 -21.915   9.868
  710   1H    MET   0          1H        MET   0   9.655  -7.986  16.307
  711   2H    MET   0          2H        MET   0   8.329  -8.945  16.754
  712   3H    MET   0          3H        MET   0   9.360  -9.453  15.501
  713    HA   MET   0           HA       MET   0   8.400  -8.148  13.966
  714   1HB   MET   0          1HB       MET   0   6.288  -8.166  16.145
  715   2HB   MET   0          2HB       MET   0   5.984  -7.801  14.446
  716   1HG   MET   0          1HG       MET   0   5.451 -10.111  14.699
  717   2HG   MET   0          2HG       MET   0   7.034 -10.077  13.922
  718   1HE   MET   0          1HE       MET   0   6.841 -12.532  14.583
  719   2HE   MET   0          2HE       MET   0   7.195 -13.196  16.184
  720   3HE   MET   0          3HE       MET   0   5.594 -12.552  15.827
  721    H    SER   1           H        SER   1   8.319  -6.037  13.249
  722    HA   SER   1           HA       SER   1   8.904  -3.928  15.229
  723   1HB   SER   1          1HB       SER   1   9.460  -2.558  13.352
  724   2HB   SER   1          2HB       SER   1  10.059  -4.165  12.951
  725    HG   SER   1           HG       SER   1   7.991  -2.691  11.855
  726    H    GLU   2           H        GLU   2   7.668  -1.774  14.879
  727    HA   GLU   2           HA       GLU   2   4.908  -2.200  15.433
  728   1HB   GLU   2          1HB       GLU   2   6.100  -0.156  16.119
  729   2HB   GLU   2          2HB       GLU   2   6.283   0.313  14.428
  730   1HG   GLU   2          1HG       GLU   2   3.950   0.654  14.153
  731   2HG   GLU   2          2HG       GLU   2   3.564  -0.221  15.635
  732    H    LEU   3           H        LEU   3   6.618  -1.536  12.417
  733    HA   LEU   3           HA       LEU   3   4.367  -0.925  10.800
  734   1HB   LEU   3          1HB       LEU   3   7.008  -0.979  10.324
  735   2HB   LEU   3          2HB       LEU   3   6.612  -2.549   9.632
  736    HG   LEU   3           HG       LEU   3   5.271   0.072   8.885
  737   1HD1  LEU   3          1HD1      LEU   3   7.723  -0.287   8.196
  738   2HD1  LEU   3          2HD1      LEU   3   7.123  -1.595   7.177
  739   3HD1  LEU   3          3HD1      LEU   3   6.577   0.059   6.901
  740   1HD2  LEU   3          1HD2      LEU   3   4.964  -2.790   7.955
  741   2HD2  LEU   3          2HD2      LEU   3   3.710  -1.673   8.495
  742   3HD2  LEU   3          3HD2      LEU   3   4.490  -1.432   6.933
  743    H    GLU   4           H        GLU   4   5.900  -4.097  11.467
  744    HA   GLU   4           HA       GLU   4   4.272  -5.732   9.884
  745   1HB   GLU   4          1HB       GLU   4   5.278  -6.289  12.693
  746   2HB   GLU   4          2HB       GLU   4   4.675  -7.511  11.571
  747   1HG   GLU   4          1HG       GLU   4   6.446  -6.710   9.931
  748   2HG   GLU   4          2HG       GLU   4   7.132  -5.774  11.260
  749    H    LYS   5           H        LYS   5   3.616  -4.470  13.134
  750    HA   LYS   5           HA       LYS   5   1.184  -5.713  13.735
  751   1HB   LYS   5          1HB       LYS   5   2.483  -4.054  15.143
  752   2HB   LYS   5          2HB       LYS   5   1.730  -2.777  14.187
  753   1HG   LYS   5          1HG       LYS   5  -0.516  -3.885  14.789
  754   2HG   LYS   5          2HG       LYS   5   0.390  -4.779  16.010
  755   1HD   LYS   5          1HD       LYS   5   1.212  -2.609  16.933
  756   2HD   LYS   5          2HD       LYS   5   0.188  -1.763  15.773
  757   1HE   LYS   5          1HE       LYS   5  -1.809  -2.814  16.729
  758   2HE   LYS   5          2HE       LYS   5  -0.808  -3.728  17.858
  759   1HZ   LYS   5          1HZ       LYS   5  -0.314  -0.890  17.880
  760   2HZ   LYS   5          2HZ       LYS   5  -1.890  -1.311  18.359
  761   3HZ   LYS   5          3HZ       LYS   5  -0.548  -1.961  19.174
  762    H    ALA   6           H        ALA   6   1.781  -2.849  11.731
  763    HA   ALA   6           HA       ALA   6  -1.024  -2.388  11.108
  764   1HB   ALA   6          1HB       ALA   6   1.619  -1.252  10.236
  765   2HB   ALA   6          2HB       ALA   6   0.177  -0.881   9.295
  766   3HB   ALA   6          3HB       ALA   6   0.258  -0.433  10.998
  767    H    MET   7           H        MET   7   1.574  -4.219   9.550
  768    HA   MET   7           HA       MET   7   0.235  -4.418   7.006
  769   1HB   MET   7          1HB       MET   7   2.629  -5.486   8.228
  770   2HB   MET   7          2HB       MET   7   1.757  -6.820   7.481
  771   1HG   MET   7          1HG       MET   7   2.552  -4.231   6.103
  772   2HG   MET   7          2HG       MET   7   3.326  -5.800   5.880
  773   1HE   MET   7          1HE       MET   7   2.513  -4.089   3.727
  774   2HE   MET   7          2HE       MET   7   1.137  -4.587   2.734
  775   3HE   MET   7          3HE       MET   7   0.901  -3.471   4.076
  776    H    VAL   8           H        VAL   8   0.261  -6.516   9.892
  777    HA   VAL   8           HA       VAL   8  -1.630  -8.406   8.816
  778    HB   VAL   8           HB       VAL   8  -1.099  -7.782  11.736
  779   1HG1  VAL   8          1HG1      VAL   8  -3.053  -9.230  11.271
  780   2HG1  VAL   8          2HG1      VAL   8  -2.025 -10.301  10.319
  781   3HG1  VAL   8          3HG1      VAL   8  -1.757 -10.134  12.054
  782   1HG2  VAL   8          1HG2      VAL   8   0.365  -9.598   9.794
  783   2HG2  VAL   8          2HG2      VAL   8   1.028  -8.189  10.623
  784   3HG2  VAL   8          3HG2      VAL   8   0.593  -9.630  11.543
  785    H    ALA   9           H        ALA   9  -1.958  -5.439  10.743
  786    HA   ALA   9           HA       ALA   9  -4.708  -5.666  11.403
  787   1HB   ALA   9          1HB       ALA   9  -3.094  -3.876  12.196
  788   2HB   ALA   9          2HB       ALA   9  -3.296  -3.101  10.625
  789   3HB   ALA   9          3HB       ALA   9  -4.678  -3.276  11.706
  790    H    LEU  10           H        LEU  10  -3.156  -4.216   8.528
  791    HA   LEU  10           HA       LEU  10  -5.381  -3.303   7.143
  792   1HB   LEU  10          1HB       LEU  10  -2.916  -4.727   6.141
  793   2HB   LEU  10          2HB       LEU  10  -4.125  -4.079   5.037
  794    HG   LEU  10           HG       LEU  10  -2.728  -2.441   7.177
  795   1HD1  LEU  10          1HD1      LEU  10  -2.142  -2.789   4.226
  796   2HD1  LEU  10          2HD1      LEU  10  -1.503  -1.459   5.190
  797   3HD1  LEU  10          3HD1      LEU  10  -1.062  -3.120   5.579
  798   1HD2  LEU  10          1HD2      LEU  10  -4.794  -1.859   5.071
  799   2HD2  LEU  10          2HD2      LEU  10  -4.619  -1.183   6.690
  800   3HD2  LEU  10          3HD2      LEU  10  -3.579  -0.622   5.386
  801    H    ILE  11           H        ILE  11  -4.077  -6.630   7.138
  802    HA   ILE  11           HA       ILE  11  -6.084  -7.789   5.478
  803    HB   ILE  11           HB       ILE  11  -4.681  -9.165   7.787
  804   1HG1  ILE  11          1HG1      ILE  11  -2.957  -8.032   6.531
  805   2HG1  ILE  11          2HG1      ILE  11  -2.929  -9.728   6.052
  806   1HG2  ILE  11          1HG2      ILE  11  -5.793 -10.123   5.135
  807   2HG2  ILE  11          2HG2      ILE  11  -4.834 -11.123   6.227
  808   3HG2  ILE  11          3HG2      ILE  11  -6.407 -10.512   6.742
  809   1HD1  ILE  11          1HD1      ILE  11  -4.526  -8.999   4.138
  810   2HD1  ILE  11          2HD1      ILE  11  -3.994  -7.361   4.516
  811   3HD1  ILE  11          3HD1      ILE  11  -2.821  -8.570   3.999
  812    H    ASP  12           H        ASP  12  -5.851  -7.368   8.988
  813    HA   ASP  12           HA       ASP  12  -8.118  -8.695   9.910
  814   1HB   ASP  12          1HB       ASP  12  -6.348  -7.323  11.191
  815   2HB   ASP  12          2HB       ASP  12  -7.408  -5.943  10.914
  816    H    VAL  13           H        VAL  13  -7.928  -5.296   8.774
  817    HA   VAL  13           HA       VAL  13 -10.819  -4.958   8.930
  818    HB   VAL  13           HB       VAL  13  -8.721  -3.226   7.570
  819   1HG1  VAL  13          1HG1      VAL  13 -11.622  -2.788   8.323
  820   2HG1  VAL  13          2HG1      VAL  13 -10.517  -1.452   8.000
  821   3HG1  VAL  13          3HG1      VAL  13 -10.879  -2.623   6.732
  822   1HG2  VAL  13          1HG2      VAL  13  -8.374  -3.603  10.032
  823   2HG2  VAL  13          2HG2      VAL  13  -8.717  -1.922   9.622
  824   3HG2  VAL  13          3HG2      VAL  13  -9.982  -2.937  10.317
  825    H    PHE  14           H        PHE  14  -8.594  -5.371   6.132
  826    HA   PHE  14           HA       PHE  14 -10.599  -5.052   4.192
  827   1HB   PHE  14          1HB       PHE  14  -8.207  -5.345   3.611
  828   2HB   PHE  14          2HB       PHE  14  -8.311  -7.045   4.075
  829    HD1  PHE  14           HD1      PHE  14  -9.879  -8.581   2.827
  830    HD2  PHE  14           HD2      PHE  14  -9.017  -4.588   1.494
  831    HE1  PHE  14           HE1      PHE  14 -10.760  -9.142   0.575
  832    HE2  PHE  14           HE2      PHE  14  -9.899  -5.150  -0.755
  833    HZ   PHE  14           HZ       PHE  14 -10.770  -7.425  -1.214
  834    H    HIS  15           H        HIS  15  -9.818  -7.823   6.219
  835    HA   HIS  15           HA       HIS  15 -11.677  -9.629   4.890
  836   1HB   HIS  15          1HB       HIS  15  -9.719 -10.503   6.082
  837   2HB   HIS  15          2HB       HIS  15 -10.310  -9.810   7.592
  838    HD1  HIS  15           HD1      HIS  15 -12.864 -10.701   8.244
  839    HD2  HIS  15           HD2      HIS  15 -10.586 -13.094   5.702
  840    HE1  HIS  15           HE1      HIS  15 -13.909 -13.007   8.304
  841    H    GLN  16           H        GLN  16 -11.798  -7.424   7.628
  842    HA   GLN  16           HA       GLN  16 -14.107  -8.366   8.933
  843   1HB   GLN  16          1HB       GLN  16 -12.711  -6.529   9.812
  844   2HB   GLN  16          2HB       GLN  16 -13.268  -5.480   8.507
  845   1HG   GLN  16          1HG       GLN  16 -15.546  -5.579   9.313
  846   2HG   GLN  16          2HG       GLN  16 -15.117  -6.801  10.511
  847   1HE2  GLN  16          2HE2      GLN  16 -16.168  -4.862  11.870
  848   2HE2  GLN  16          1HE2      GLN  16 -15.055  -3.744  12.494
  849    H    TYR  17           H        TYR  17 -13.893  -6.148   6.138
  850    HA   TYR  17           HA       TYR  17 -16.762  -5.838   5.943
  851   1HB   TYR  17          1HB       TYR  17 -14.432  -5.254   4.114
  852   2HB   TYR  17          2HB       TYR  17 -16.084  -5.107   3.517
  853    HD1  TYR  17           HD1      TYR  17 -13.976  -4.090   6.455
  854    HD2  TYR  17           HD2      TYR  17 -17.203  -3.068   3.808
  855    HE1  TYR  17           HE1      TYR  17 -14.166  -1.870   7.543
  856    HE2  TYR  17           HE2      TYR  17 -17.392  -0.848   4.897
  857    HH   TYR  17           HH       TYR  17 -15.543  -0.057   7.786
  858    H    SER  18           H        SER  18 -14.381  -7.879   4.240
  859    HA   SER  18           HA       SER  18 -16.623  -9.380   2.965
  860   1HB   SER  18          1HB       SER  18 -13.645  -9.659   2.495
  861   2HB   SER  18          2HB       SER  18 -14.945 -10.313   1.502
  862    HG   SER  18           HG       SER  18 -15.581  -8.153   1.079
  863    H    GLY  19           H        GLY  19 -16.830 -10.060   5.504
  864   1HA   GLY  19          1HA       GLY  19 -15.300 -12.625   5.824
  865   2HA   GLY  19          2HA       GLY  19 -15.813 -11.636   7.196
  866    H    ARG  20           H        ARG  20 -18.297 -11.083   5.366
  867    HA   ARG  20           HA       ARG  20 -20.107 -13.004   6.608
  868   1HB   ARG  20          1HB       ARG  20 -20.684 -11.459   4.078
  869   2HB   ARG  20          2HB       ARG  20 -21.808 -11.952   5.343
  870   1HG   ARG  20          1HG       ARG  20 -19.604  -9.893   5.686
  871   2HG   ARG  20          2HG       ARG  20 -21.308  -9.521   5.440
  872   1HD   ARG  20          1HD       ARG  20 -20.083 -10.990   7.788
  873   2HD   ARG  20          2HD       ARG  20 -20.887  -9.421   7.811
  874    HE   ARG  20           HE       ARG  20 -22.212 -12.013   7.823
  875   1HH1  ARG  20          1HH1      ARG  20 -23.225 -10.484   5.396
  876   2HH1  ARG  20          2HH1      ARG  20 -24.583  -9.644   6.066
  877   1HH2  ARG  20          1HH2      ARG  20 -23.616 -10.158   9.355
  878   2HH2  ARG  20          2HH2      ARG  20 -24.805  -9.461   8.306
  879    H    GLU  21           H        GLU  21 -18.328 -13.014   3.543
  880    HA   GLU  21           HA       GLU  21 -19.124 -15.867   3.349
  881   1HB   GLU  21          1HB       GLU  21 -19.707 -13.765   1.257
  882   2HB   GLU  21          2HB       GLU  21 -19.452 -15.443   0.783
  883   1HG   GLU  21          1HG       GLU  21 -21.479 -14.574   2.863
  884   2HG   GLU  21          2HG       GLU  21 -21.866 -14.844   1.166
  885    H    GLY  22           H        GLY  22 -17.165 -13.240   1.901
  886   1HA   GLY  22          1HA       GLY  22 -15.026 -13.350   0.920
  887   2HA   GLY  22          2HA       GLY  22 -14.673 -14.445   2.248
  888    H    ASP  23           H        ASP  23 -17.213 -15.530   0.238
  889    HA   ASP  23           HA       ASP  23 -16.065 -17.977  -0.456
  890   1HB   ASP  23          1HB       ASP  23 -18.462 -17.273  -0.868
  891   2HB   ASP  23          2HB       ASP  23 -17.895 -16.401  -2.292
  892    H    LYS  24           H        LYS  24 -16.250 -15.172  -2.684
  893    HA   LYS  24           HA       LYS  24 -13.974 -16.281  -4.230
  894   1HB   LYS  24          1HB       LYS  24 -15.398 -13.657  -4.727
  895   2HB   LYS  24          2HB       LYS  24 -14.497 -14.645  -5.878
  896   1HG   LYS  24          1HG       LYS  24 -16.202 -16.426  -5.675
  897   2HG   LYS  24          2HG       LYS  24 -17.112 -15.417  -4.549
  898   1HD   LYS  24          1HD       LYS  24 -17.431 -13.715  -6.263
  899   2HD   LYS  24          2HD       LYS  24 -16.416 -14.616  -7.390
  900   1HE   LYS  24          1HE       LYS  24 -18.719 -15.090  -7.944
  901   2HE   LYS  24          2HE       LYS  24 -18.042 -16.535  -7.192
  902   1HZ   LYS  24          1HZ       LYS  24 -18.939 -15.401  -5.037
  903   2HZ   LYS  24          2HZ       LYS  24 -19.981 -14.612  -6.123
  904   3HZ   LYS  24          3HZ       LYS  24 -19.975 -16.309  -6.027
  905    H    HIS  25           H        HIS  25 -12.381 -14.377  -4.919
  906    HA   HIS  25           HA       HIS  25 -11.624 -12.792  -2.482
  907   1HB   HIS  25          1HB       HIS  25  -9.290 -13.227  -2.964
  908   2HB   HIS  25          2HB       HIS  25 -10.119 -14.782  -2.922
  909    HD1  HIS  25           HD1      HIS  25 -11.061 -15.502  -5.482
  910    HD2  HIS  25           HD2      HIS  25  -7.762 -12.964  -5.241
  911    HE1  HIS  25           HE1      HIS  25  -9.899 -15.621  -7.729
  912    H    LYS  26           H        LYS  26 -13.292 -11.772  -4.420
  913    HA   LYS  26           HA       LYS  26 -11.538  -9.836  -5.860
  914   1HB   LYS  26          1HB       LYS  26 -13.273  -9.839  -7.668
  915   2HB   LYS  26          2HB       LYS  26 -12.430 -11.376  -7.494
  916   1HG   LYS  26          1HG       LYS  26 -14.272 -12.360  -6.320
  917   2HG   LYS  26          2HG       LYS  26 -15.079 -10.806  -6.148
  918   1HD   LYS  26          1HD       LYS  26 -16.139 -12.067  -7.948
  919   2HD   LYS  26          2HD       LYS  26 -15.304 -10.668  -8.619
  920   1HE   LYS  26          1HE       LYS  26 -14.974 -12.915  -9.832
  921   2HE   LYS  26          2HE       LYS  26 -13.521 -11.994  -9.456
  922   1HZ   LYS  26          1HZ       LYS  26 -14.624 -14.222  -7.830
  923   2HZ   LYS  26          2HZ       LYS  26 -13.284 -14.328  -8.865
  924   3HZ   LYS  26          3HZ       LYS  26 -13.212 -13.344  -7.481
  925    H    LEU  27           H        LEU  27 -12.364  -7.690  -5.938
  926    HA   LEU  27           HA       LEU  27 -14.808  -7.165  -4.273
  927   1HB   LEU  27          1HB       LEU  27 -12.518  -6.582  -3.225
  928   2HB   LEU  27          2HB       LEU  27 -12.413  -5.326  -4.455
  929    HG   LEU  27           HG       LEU  27 -14.596  -4.406  -3.644
  930   1HD1  LEU  27          1HD1      LEU  27 -14.367  -6.763  -1.800
  931   2HD1  LEU  27          2HD1      LEU  27 -15.046  -5.275  -1.140
  932   3HD1  LEU  27          3HD1      LEU  27 -15.801  -6.043  -2.530
  933   1HD2  LEU  27          1HD2      LEU  27 -12.255  -3.713  -2.791
  934   2HD2  LEU  27          2HD2      LEU  27 -13.638  -3.245  -1.806
  935   3HD2  LEU  27          3HD2      LEU  27 -12.652  -4.630  -1.340
  936    H    LYS  28           H        LYS  28 -16.239  -5.640  -5.159
  937    HA   LYS  28           HA       LYS  28 -15.659  -4.882  -7.967
  938   1HB   LYS  28          1HB       LYS  28 -18.189  -4.874  -6.303
  939   2HB   LYS  28          2HB       LYS  28 -18.115  -4.182  -7.925
  940   1HG   LYS  28          1HG       LYS  28 -17.449  -6.314  -8.870
  941   2HG   LYS  28          2HG       LYS  28 -17.307  -7.028  -7.265
  942   1HD   LYS  28          1HD       LYS  28 -19.768  -6.521  -6.930
  943   2HD   LYS  28          2HD       LYS  28 -19.837  -6.092  -8.640
  944   1HE   LYS  28          1HE       LYS  28 -20.483  -8.373  -8.580
  945   2HE   LYS  28          2HE       LYS  28 -18.793  -8.411  -9.080
  946   1HZ   LYS  28          1HZ       LYS  28 -18.408  -8.540  -6.516
  947   2HZ   LYS  28          2HZ       LYS  28 -19.990  -9.152  -6.508
  948   3HZ   LYS  28          3HZ       LYS  28 -18.781  -9.939  -7.405
  949    H    LYS  29           H        LYS  29 -15.841  -2.705  -8.698
  950    HA   LYS  29           HA       LYS  29 -14.702  -0.699  -7.041
  951   1HB   LYS  29          1HB       LYS  29 -15.396   0.874  -8.824
  952   2HB   LYS  29          2HB       LYS  29 -14.607  -0.566  -9.456
  953   1HG   LYS  29          1HG       LYS  29 -16.418  -0.738 -10.849
  954   2HG   LYS  29          2HG       LYS  29 -17.276  -1.352  -9.440
  955   1HD   LYS  29          1HD       LYS  29 -18.010   0.951  -8.893
  956   2HD   LYS  29          2HD       LYS  29 -17.152   1.554 -10.309
  957   1HE   LYS  29          1HE       LYS  29 -18.551   0.098 -11.754
  958   2HE   LYS  29          2HE       LYS  29 -19.444  -0.430 -10.327
  959   1HZ   LYS  29          1HZ       LYS  29 -19.653   2.170 -10.020
  960   2HZ   LYS  29          2HZ       LYS  29 -19.492   2.141 -11.708
  961   3HZ   LYS  29          3HZ       LYS  29 -20.755   1.284 -10.962
  962    H    SER  30           H        SER  30 -18.114  -1.347  -7.836
  963    HA   SER  30           HA       SER  30 -19.230   0.968  -6.648
  964   1HB   SER  30          1HB       SER  30 -20.483  -0.706  -8.035
  965   2HB   SER  30          2HB       SER  30 -20.453  -1.806  -6.660
  966    HG   SER  30           HG       SER  30 -21.926   0.497  -7.090
  967    H    GLU  31           H        GLU  31 -18.401  -2.162  -5.176
  968    HA   GLU  31           HA       GLU  31 -19.336  -1.225  -2.564
  969   1HB   GLU  31          1HB       GLU  31 -17.968  -3.755  -3.505
  970   2HB   GLU  31          2HB       GLU  31 -18.139  -3.418  -1.783
  971   1HG   GLU  31          1HG       GLU  31 -20.028  -4.772  -2.533
  972   2HG   GLU  31          2HG       GLU  31 -20.597  -3.156  -2.112
  973    H    LEU  32           H        LEU  32 -16.309  -1.547  -4.313
  974    HA   LEU  32           HA       LEU  32 -14.532  -1.029  -2.128
  975   1HB   LEU  32          1HB       LEU  32 -14.071  -1.753  -4.643
  976   2HB   LEU  32          2HB       LEU  32 -13.964  -0.020  -4.918
  977    HG   LEU  32           HG       LEU  32 -12.367  -1.385  -2.729
  978   1HD1  LEU  32          1HD1      LEU  32 -11.710  -1.049  -5.658
  979   2HD1  LEU  32          2HD1      LEU  32 -10.461  -1.245  -4.430
  980   3HD1  LEU  32          3HD1      LEU  32 -11.648  -2.521  -4.695
  981   1HD2  LEU  32          1HD2      LEU  32 -12.166   1.248  -4.221
  982   2HD2  LEU  32          2HD2      LEU  32 -12.437   1.004  -2.498
  983   3HD2  LEU  32          3HD2      LEU  32 -10.873   0.618  -3.205
  984    H    LYS  33           H        LYS  33 -16.156   1.198  -4.443
  985    HA   LYS  33           HA       LYS  33 -15.021   3.580  -3.518
  986   1HB   LYS  33          1HB       LYS  33 -16.674   3.334  -5.429
  987   2HB   LYS  33          2HB       LYS  33 -17.954   3.269  -4.217
  988   1HG   LYS  33          1HG       LYS  33 -17.175   5.475  -3.336
  989   2HG   LYS  33          2HG       LYS  33 -16.004   5.550  -4.653
  990   1HD   LYS  33          1HD       LYS  33 -17.760   5.559  -6.310
  991   2HD   LYS  33          2HD       LYS  33 -18.986   5.238  -5.084
  992   1HE   LYS  33          1HE       LYS  33 -19.076   7.595  -5.562
  993   2HE   LYS  33          2HE       LYS  33 -18.313   7.420  -3.982
  994   1HZ   LYS  33          1HZ       LYS  33 -16.588   7.422  -6.344
  995   2HZ   LYS  33          2HZ       LYS  33 -17.264   8.904  -5.860
  996   3HZ   LYS  33          3HZ       LYS  33 -16.289   8.020  -4.785
  997    H    GLU  34           H        GLU  34 -18.068   2.103  -2.359
  998    HA   GLU  34           HA       GLU  34 -18.611   3.828  -0.235
  999   1HB   GLU  34          1HB       GLU  34 -20.001   1.827  -0.908
 1000   2HB   GLU  34          2HB       GLU  34 -18.853   0.810  -0.036
 1001   1HG   GLU  34          1HG       GLU  34 -19.313   2.054   2.040
 1002   2HG   GLU  34          2HG       GLU  34 -20.452   3.087   1.174
 1003    H    LEU  35           H        LEU  35 -16.156   1.269  -0.343
 1004    HA   LEU  35           HA       LEU  35 -15.473   1.454   2.468
 1005   1HB   LEU  35          1HB       LEU  35 -14.845  -0.501   1.054
 1006   2HB   LEU  35          2HB       LEU  35 -13.753   0.533   0.141
 1007    HG   LEU  35           HG       LEU  35 -12.479   1.010   2.212
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.648  -0.703   3.408
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.035  -0.746   4.120
 1010   3HD1  LEU  35          3HD1      LEU  35 -13.918   0.776   4.035
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.011  -0.964   0.654
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.342  -1.093   2.281
 1013   3HD2  LEU  35          3HD2      LEU  35 -12.808  -1.978   1.856
 1014    H    ILE  36           H        ILE  36 -14.213   3.085  -0.461
 1015    HA   ILE  36           HA       ILE  36 -12.051   4.479   0.742
 1016    HB   ILE  36           HB       ILE  36 -13.946   5.316  -1.467
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.142   4.150  -1.532
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.613   3.218  -1.799
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.342   6.494  -0.462
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.971   6.828  -2.072
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.890   7.314  -0.651
 1022   1HD1  ILE  36          1HD1      ILE  36 -13.141   4.966  -3.642
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.436   5.399  -3.515
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.897   3.762  -3.978
 1025    H    ASN  37           H        ASN  37 -15.504   5.360   0.506
 1026    HA   ASN  37           HA       ASN  37 -15.314   7.931   1.646
 1027   1HB   ASN  37          1HB       ASN  37 -17.622   6.015   2.038
 1028   2HB   ASN  37          2HB       ASN  37 -17.682   7.778   2.031
 1029   1HD2  ASN  37          2HD2      ASN  37 -19.321   7.350   0.203
 1030   2HD2  ASN  37          1HD2      ASN  37 -18.709   7.151  -1.368
 1031    H    ASN  38           H        ASN  38 -16.106   4.859   3.315
 1032    HA   ASN  38           HA       ASN  38 -15.882   6.180   5.941
 1033   1HB   ASN  38          1HB       ASN  38 -16.506   3.342   5.104
 1034   2HB   ASN  38          2HB       ASN  38 -16.438   3.875   6.784
 1035   1HD2  ASN  38          2HD2      ASN  38 -18.260   4.201   3.754
 1036   2HD2  ASN  38          1HD2      ASN  38 -19.615   4.950   4.449
 1037    H    GLU  39           H        GLU  39 -13.573   5.021   3.857
 1038    HA   GLU  39           HA       GLU  39 -11.905   3.824   6.046
 1039   1HB   GLU  39          1HB       GLU  39 -12.146   2.449   4.033
 1040   2HB   GLU  39          2HB       GLU  39 -11.533   3.773   3.041
 1041   1HG   GLU  39          1HG       GLU  39  -9.370   3.647   4.010
 1042   2HG   GLU  39          2HG       GLU  39  -9.942   2.654   5.351
 1043    H    LEU  40           H        LEU  40 -12.023   6.496   3.744
 1044    HA   LEU  40           HA       LEU  40  -9.505   7.583   4.982
 1045   1HB   LEU  40          1HB       LEU  40 -10.502   8.068   2.161
 1046   2HB   LEU  40          2HB       LEU  40  -8.987   8.640   2.858
 1047    HG   LEU  40           HG       LEU  40  -9.738   5.720   2.517
 1048   1HD1  LEU  40          1HD1      LEU  40  -9.278   7.126   0.400
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.621   7.241   0.988
 1050   3HD1  LEU  40          3HD1      LEU  40  -8.318   5.664   0.617
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.326   7.169   3.618
 1052   2HD2  LEU  40          2HD2      LEU  40  -8.196   5.795   4.299
 1053   3HD2  LEU  40          3HD2      LEU  40  -7.149   5.566   2.902
 1054    H    SER  41           H        SER  41 -12.432   7.939   5.646
 1055    HA   SER  41           HA       SER  41 -13.400  10.468   4.831
 1056   1HB   SER  41          1HB       SER  41 -14.662   8.793   6.208
 1057   2HB   SER  41          2HB       SER  41 -13.672   9.246   7.593
 1058    HG   SER  41           HG       SER  41 -14.481  11.337   7.428
 1059    H    HIS  42           H        HIS  42 -11.588   9.768   7.862
 1060    HA   HIS  42           HA       HIS  42 -11.175  12.515   8.512
 1061   1HB   HIS  42          1HB       HIS  42  -9.323  10.234   9.239
 1062   2HB   HIS  42          2HB       HIS  42  -9.592  11.728  10.135
 1063    HD1  HIS  42           HD1      HIS  42 -11.860   8.946   8.806
 1064    HD2  HIS  42           HD2      HIS  42 -11.292  11.241  12.239
 1065    HE1  HIS  42           HE1      HIS  42 -13.609   8.187  10.472
 1066    H    PHE  43           H        PHE  43  -9.129  10.191   6.743
 1067    HA   PHE  43           HA       PHE  43  -6.897  11.910   6.380
 1068   1HB   PHE  43          1HB       PHE  43  -7.549   9.315   5.644
 1069   2HB   PHE  43          2HB       PHE  43  -7.496  10.122   4.081
 1070    HD1  PHE  43           HD1      PHE  43  -5.556   9.589   7.228
 1071    HD2  PHE  43           HD2      PHE  43  -5.414  10.642   3.066
 1072    HE1  PHE  43           HE1      PHE  43  -3.078   9.506   7.292
 1073    HE2  PHE  43           HE2      PHE  43  -2.936  10.559   3.130
 1074    HZ   PHE  43           HZ       PHE  43  -1.768   9.991   5.243
 1075    H    LEU  44           H        LEU  44  -9.992  11.759   4.765
 1076    HA   LEU  44           HA       LEU  44  -9.541  13.065   2.364
 1077   1HB   LEU  44          1HB       LEU  44 -11.753  12.248   3.462
 1078   2HB   LEU  44          2HB       LEU  44 -11.849  13.866   4.144
 1079    HG   LEU  44           HG       LEU  44 -11.428  13.474   1.169
 1080   1HD1  LEU  44          1HD1      LEU  44 -14.058  13.482   2.671
 1081   2HD1  LEU  44          2HD1      LEU  44 -13.906  13.691   0.926
 1082   3HD1  LEU  44          3HD1      LEU  44 -13.411  12.175   1.679
 1083   1HD2  LEU  44          1HD2      LEU  44 -12.551  15.681   2.925
 1084   2HD2  LEU  44          2HD2      LEU  44 -11.125  15.746   1.892
 1085   3HD2  LEU  44          3HD2      LEU  44 -12.728  15.669   1.173
 1086    H    GLU  45           H        GLU  45 -10.030  14.651   5.538
 1087    HA   GLU  45           HA       GLU  45  -9.853  17.318   4.685
 1088   1HB   GLU  45          1HB       GLU  45 -10.310  16.429   7.041
 1089   2HB   GLU  45          2HB       GLU  45  -8.559  16.304   7.221
 1090   1HG   GLU  45          1HG       GLU  45  -8.361  18.722   6.643
 1091   2HG   GLU  45          2HG       GLU  45 -10.121  18.824   6.585
 1092    H    GLU  46           H        GLU  46  -7.239  15.007   5.293
 1093    HA   GLU  46           HA       GLU  46  -5.168  17.028   4.849
 1094   1HB   GLU  46          1HB       GLU  46  -4.994  14.936   6.340
 1095   2HB   GLU  46          2HB       GLU  46  -4.756  14.036   4.843
 1096   1HG   GLU  46          1HG       GLU  46  -2.810  15.398   4.283
 1097   2HG   GLU  46          2HG       GLU  46  -3.078  16.411   5.703
 1098    H    ILE  47           H        ILE  47  -6.560  17.313   2.611
 1099    HA   ILE  47           HA       ILE  47  -4.976  15.850   0.514
 1100    HB   ILE  47           HB       ILE  47  -7.902  16.659   0.438
 1101   1HG1  ILE  47          1HG1      ILE  47  -6.585  13.959   0.018
 1102   2HG1  ILE  47          2HG1      ILE  47  -7.249  14.485   1.564
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.006  15.742  -1.739
 1104   2HG2  ILE  47          2HG2      ILE  47  -7.756  15.594  -1.893
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.018  17.186  -1.725
 1106   1HD1  ILE  47          1HD1      ILE  47  -8.871  14.445  -0.993
 1107   2HD1  ILE  47          2HD1      ILE  47  -8.823  13.090   0.133
 1108   3HD1  ILE  47          3HD1      ILE  47  -9.466  14.648   0.651
 1109    H    LYS  48           H        LYS  48  -4.615  17.154  -1.454
 1110    HA   LYS  48           HA       LYS  48  -5.149  20.055  -1.191
 1111   1HB   LYS  48          1HB       LYS  48  -2.370  18.872  -1.533
 1112   2HB   LYS  48          2HB       LYS  48  -2.757  20.585  -1.702
 1113   1HG   LYS  48          1HG       LYS  48  -3.649  20.557   0.641
 1114   2HG   LYS  48          2HG       LYS  48  -3.079  18.895   0.794
 1115   1HD   LYS  48          1HD       LYS  48  -0.772  19.722   0.177
 1116   2HD   LYS  48          2HD       LYS  48  -1.399  21.366   0.300
 1117   1HE   LYS  48          1HE       LYS  48  -0.444  20.900   2.432
 1118   2HE   LYS  48          2HE       LYS  48  -2.185  20.727   2.655
 1119   1HZ   LYS  48          1HZ       LYS  48  -1.178  18.272   1.790
 1120   2HZ   LYS  48          2HZ       LYS  48  -0.179  18.809   3.052
 1121   3HZ   LYS  48          3HZ       LYS  48  -1.852  18.654   3.302
 1122    H    GLU  49           H        GLU  49  -3.744  17.415  -3.116
 1123    HA   GLU  49           HA       GLU  49  -4.165  18.875  -5.645
 1124   1HB   GLU  49          1HB       GLU  49  -3.396  15.970  -5.245
 1125   2HB   GLU  49          2HB       GLU  49  -3.173  16.945  -6.697
 1126   1HG   GLU  49          1HG       GLU  49  -1.855  17.517  -4.027
 1127   2HG   GLU  49          2HG       GLU  49  -1.069  16.705  -5.381
 1128    H    GLN  50           H        GLN  50  -6.569  18.964  -4.783
 1129    HA   GLN  50           HA       GLN  50  -8.316  16.853  -4.655
 1130   1HB   GLN  50          1HB       GLN  50  -8.924  19.260  -4.426
 1131   2HB   GLN  50          2HB       GLN  50  -8.884  19.403  -6.184
 1132   1HG   GLN  50          1HG       GLN  50 -10.697  17.868  -6.446
 1133   2HG   GLN  50          2HG       GLN  50 -10.599  17.358  -4.760
 1134   1HE2  GLN  50          2HE2      GLN  50 -12.130  19.567  -6.895
 1135   2HE2  GLN  50          1HE2      GLN  50 -12.844  20.561  -5.719
 1136    H    GLU  51           H        GLU  51  -6.771  18.095  -7.574
 1137    HA   GLU  51           HA       GLU  51  -8.514  16.676  -9.405
 1138   1HB   GLU  51          1HB       GLU  51  -7.182  18.649 -10.127
 1139   2HB   GLU  51          2HB       GLU  51  -5.701  17.725  -9.872
 1140   1HG   GLU  51          1HG       GLU  51  -6.249  16.183 -11.614
 1141   2HG   GLU  51          2HG       GLU  51  -7.904  16.783 -11.717
 1142    H    VAL  52           H        VAL  52  -5.751  15.694  -7.524
 1143    HA   VAL  52           HA       VAL  52  -5.188  13.332  -9.172
 1144    HB   VAL  52           HB       VAL  52  -4.478  14.091  -6.317
 1145   1HG1  VAL  52          1HG1      VAL  52  -3.852  11.605  -7.924
 1146   2HG1  VAL  52          2HG1      VAL  52  -2.865  12.113  -6.553
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.564  11.705  -6.314
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.398  15.274  -8.310
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.290  14.493  -7.181
 1150   3HG2  VAL  52          3HG2      VAL  52  -2.677  13.718  -8.717
 1151    H    VAL  53           H        VAL  53  -6.929  13.963  -6.091
 1152    HA   VAL  53           HA       VAL  53  -7.880  11.281  -5.831
 1153    HB   VAL  53           HB       VAL  53  -9.026  13.901  -4.816
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.727  11.018  -4.214
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.152  12.349  -3.137
 1156   3HG1  VAL  53          3HG1      VAL  53 -10.806  12.295  -4.775
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.239  11.779  -3.589
 1158   2HG2  VAL  53          2HG2      VAL  53  -6.809  13.454  -3.935
 1159   3HG2  VAL  53          3HG2      VAL  53  -7.983  13.088  -2.672
 1160    H    ASP  54           H        ASP  54  -8.996  14.087  -7.618
 1161    HA   ASP  54           HA       ASP  54 -11.635  13.223  -8.218
 1162   1HB   ASP  54          1HB       ASP  54 -10.598  15.509  -8.680
 1163   2HB   ASP  54          2HB       ASP  54  -9.864  14.781 -10.110
 1164    H    LYS  55           H        LYS  55  -8.581  12.731 -10.045
 1165    HA   LYS  55           HA       LYS  55  -9.856  11.183 -12.106
 1166   1HB   LYS  55          1HB       LYS  55  -6.983  11.458 -11.198
 1167   2HB   LYS  55          2HB       LYS  55  -7.428  10.340 -12.489
 1168   1HG   LYS  55          1HG       LYS  55  -8.253  12.103 -13.869
 1169   2HG   LYS  55          2HG       LYS  55  -8.222  13.258 -12.536
 1170   1HD   LYS  55          1HD       LYS  55  -5.821  13.278 -12.497
 1171   2HD   LYS  55          2HD       LYS  55  -5.732  11.906 -13.600
 1172   1HE   LYS  55          1HE       LYS  55  -5.289  13.899 -14.888
 1173   2HE   LYS  55          2HE       LYS  55  -6.899  13.330 -15.331
 1174   1HZ   LYS  55          1HZ       LYS  55  -7.812  14.908 -13.693
 1175   2HZ   LYS  55          2HZ       LYS  55  -6.249  15.509 -13.422
 1176   3HZ   LYS  55          3HZ       LYS  55  -6.969  15.678 -14.952
 1177    H    VAL  56           H        VAL  56  -8.700  10.333  -8.904
 1178    HA   VAL  56           HA       VAL  56  -8.566   7.476  -9.320
 1179    HB   VAL  56           HB       VAL  56  -9.176   9.152  -6.866
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.832   6.171  -7.233
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.560   6.961  -5.680
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.153   7.023  -6.433
 1183   1HG2  VAL  56          1HG2      VAL  56  -6.884   9.310  -7.919
 1184   2HG2  VAL  56          2HG2      VAL  56  -6.876   8.686  -6.269
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.699   7.580  -7.631
 1186    H    MET  57           H        MET  57 -11.145   9.538  -7.924
 1187    HA   MET  57           HA       MET  57 -13.135   7.573  -7.759
 1188   1HB   MET  57          1HB       MET  57 -13.197  10.556  -8.159
 1189   2HB   MET  57          2HB       MET  57 -14.707   9.650  -8.239
 1190   1HG   MET  57          1HG       MET  57 -14.193  10.523  -5.944
 1191   2HG   MET  57          2HG       MET  57 -14.363   8.770  -6.003
 1192   1HE   MET  57          1HE       MET  57 -13.349   9.612  -3.614
 1193   2HE   MET  57          2HE       MET  57 -12.919   7.932  -3.962
 1194   3HE   MET  57          3HE       MET  57 -11.713   9.037  -3.307
 1195    H    GLU  58           H        GLU  58 -11.958   9.280 -10.608
 1196    HA   GLU  58           HA       GLU  58 -14.146   8.194 -12.281
 1197   1HB   GLU  58          1HB       GLU  58 -13.161  10.509 -12.684
 1198   2HB   GLU  58          2HB       GLU  58 -11.676   9.705 -13.194
 1199   1HG   GLU  58          1HG       GLU  58 -12.816   8.586 -15.002
 1200   2HG   GLU  58          2HG       GLU  58 -14.387   9.136 -14.419
 1201    H    THR  59           H        THR  59 -10.700   7.646 -11.688
 1202    HA   THR  59           HA       THR  59 -10.458   5.658 -13.788
 1203    HB   THR  59           HB       THR  59  -8.809   5.777 -11.247
 1204    HG1  THR  59           HG1      THR  59  -7.444   7.143 -12.648
 1205   1HG2  THR  59          1HG2      THR  59  -8.269   4.847 -14.078
 1206   2HG2  THR  59          2HG2      THR  59  -7.039   4.948 -12.818
 1207   3HG2  THR  59          3HG2      THR  59  -8.395   3.835 -12.641
 1208    H    LEU  60           H        LEU  60 -11.185   5.470 -10.276
 1209    HA   LEU  60           HA       LEU  60 -11.490   2.591 -10.247
 1210   1HB   LEU  60          1HB       LEU  60 -11.312   4.243  -8.254
 1211   2HB   LEU  60          2HB       LEU  60 -13.017   4.572  -8.550
 1212    HG   LEU  60           HG       LEU  60 -13.234   1.928  -8.508
 1213   1HD1  LEU  60          1HD1      LEU  60 -10.691   2.435  -6.928
 1214   2HD1  LEU  60          2HD1      LEU  60 -11.638   0.953  -6.844
 1215   3HD1  LEU  60          3HD1      LEU  60 -10.858   1.410  -8.353
 1216   1HD2  LEU  60          1HD2      LEU  60 -12.881   3.723  -6.096
 1217   2HD2  LEU  60          2HD2      LEU  60 -14.387   3.275  -6.895
 1218   3HD2  LEU  60          3HD2      LEU  60 -13.484   2.071  -5.976
 1219    H    ASP  61           H        ASP  61 -13.936   5.213 -10.380
 1220    HA   ASP  61           HA       ASP  61 -16.175   3.605 -10.863
 1221   1HB   ASP  61          1HB       ASP  61 -16.261   6.070 -10.537
 1222   2HB   ASP  61          2HB       ASP  61 -15.588   6.288 -12.153
 1223    H    GLU  62           H        GLU  62 -13.450   4.169 -12.889
 1224    HA   GLU  62           HA       GLU  62 -14.863   3.083 -15.290
 1225   1HB   GLU  62          1HB       GLU  62 -12.241   4.466 -14.869
 1226   2HB   GLU  62          2HB       GLU  62 -12.646   3.677 -16.386
 1227   1HG   GLU  62          1HG       GLU  62 -14.469   5.741 -15.138
 1228   2HG   GLU  62          2HG       GLU  62 -13.163   6.202 -16.230
 1229    H    ASP  63           H        ASP  63 -14.411   1.422 -13.215
 1230    HA   ASP  63           HA       ASP  63 -12.172  -0.190 -12.957
 1231   1HB   ASP  63          1HB       ASP  63 -13.732  -2.089 -12.614
 1232   2HB   ASP  63          2HB       ASP  63 -14.255  -0.636 -11.763
 1233    H    GLY  64           H        GLY  64 -14.464  -0.073 -15.623
 1234   1HA   GLY  64          1HA       GLY  64 -14.485  -1.062 -17.729
 1235   2HA   GLY  64          2HA       GLY  64 -12.743  -0.796 -17.656
 1236    H    ASP  65           H        ASP  65 -13.117  -2.876 -15.171
 1237    HA   ASP  65           HA       ASP  65 -12.706  -5.260 -16.933
 1238   1HB   ASP  65          1HB       ASP  65 -11.733  -6.242 -14.781
 1239   2HB   ASP  65          2HB       ASP  65 -10.832  -4.918 -15.521
 1240    H    GLY  66           H        GLY  66 -14.807  -4.186 -14.163
 1241   1HA   GLY  66          1HA       GLY  66 -17.026  -5.119 -13.961
 1242   2HA   GLY  66          2HA       GLY  66 -16.429  -6.628 -14.649
 1243    H    GLU  67           H        GLU  67 -13.945  -6.450 -12.954
 1244    HA   GLU  67           HA       GLU  67 -15.038  -6.721 -10.210
 1245   1HB   GLU  67          1HB       GLU  67 -13.486  -8.969 -11.539
 1246   2HB   GLU  67          2HB       GLU  67 -14.146  -8.973  -9.904
 1247   1HG   GLU  67          1HG       GLU  67 -16.437  -8.639 -10.935
 1248   2HG   GLU  67          2HG       GLU  67 -15.692  -8.929 -12.508
 1249    H    CYS  68           H        CYS  68 -13.549  -5.924  -8.734
 1250    HA   CYS  68           HA       CYS  68 -10.757  -5.444  -9.719
 1251   1HB   CYS  68          1HB       CYS  68 -12.037  -4.117  -7.324
 1252   2HB   CYS  68          2HB       CYS  68 -10.651  -3.574  -8.268
 1253    HG   CYS  68           HG       CYS  68 -13.180  -2.471  -8.848
 1254    H    ASP  69           H        ASP  69  -9.148  -6.597  -8.764
 1255    HA   ASP  69           HA       ASP  69  -9.798  -8.413  -6.548
 1256   1HB   ASP  69          1HB       ASP  69  -8.293  -8.956  -8.563
 1257   2HB   ASP  69          2HB       ASP  69  -7.064  -7.976  -7.763
 1258    H    PHE  70           H        PHE  70  -7.587  -8.532  -4.996
 1259    HA   PHE  70           HA       PHE  70  -7.813  -6.129  -3.366
 1260   1HB   PHE  70          1HB       PHE  70  -7.456  -8.427  -2.408
 1261   2HB   PHE  70          2HB       PHE  70  -5.855  -8.448  -3.142
 1262    HD1  PHE  70           HD1      PHE  70  -4.189  -6.591  -2.474
 1263    HD2  PHE  70           HD2      PHE  70  -7.800  -7.426  -0.301
 1264    HE1  PHE  70           HE1      PHE  70  -3.272  -5.412  -0.494
 1265    HE2  PHE  70           HE2      PHE  70  -6.882  -6.251   1.677
 1266    HZ   PHE  70           HZ       PHE  70  -4.620  -5.242   1.580
 1267    H    GLN  71           H        GLN  71  -5.385  -7.443  -5.593
 1268    HA   GLN  71           HA       GLN  71  -3.260  -5.665  -5.048
 1269   1HB   GLN  71          1HB       GLN  71  -3.183  -7.556  -6.692
 1270   2HB   GLN  71          2HB       GLN  71  -4.162  -6.587  -7.794
 1271   1HG   GLN  71          1HG       GLN  71  -2.445  -4.871  -7.898
 1272   2HG   GLN  71          2HG       GLN  71  -1.489  -5.703  -6.671
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.541  -7.837  -7.290
 1274   2HE2  GLN  71          1HE2      GLN  71  -0.276  -8.198  -8.927
 1275    H    GLU  72           H        GLU  72  -6.237  -5.142  -6.901
 1276    HA   GLU  72           HA       GLU  72  -5.452  -2.501  -7.824
 1277   1HB   GLU  72          1HB       GLU  72  -8.206  -3.757  -7.593
 1278   2HB   GLU  72          2HB       GLU  72  -7.828  -2.278  -8.478
 1279   1HG   GLU  72          1HG       GLU  72  -6.565  -4.973  -9.053
 1280   2HG   GLU  72          2HG       GLU  72  -7.933  -4.308  -9.947
 1281    H    PHE  73           H        PHE  73  -6.840  -3.745  -4.906
 1282    HA   PHE  73           HA       PHE  73  -7.837  -1.129  -3.949
 1283   1HB   PHE  73          1HB       PHE  73  -8.952  -3.118  -3.093
 1284   2HB   PHE  73          2HB       PHE  73  -7.412  -3.826  -2.613
 1285    HD1  PHE  73           HD1      PHE  73  -9.757  -1.010  -1.940
 1286    HD2  PHE  73           HD2      PHE  73  -6.414  -3.302  -0.517
 1287    HE1  PHE  73           HE1      PHE  73  -9.947   0.087   0.276
 1288    HE2  PHE  73           HE2      PHE  73  -6.606  -2.207   1.700
 1289    HZ   PHE  73           HZ       PHE  73  -8.373  -0.512   2.097
 1290    H    MET  74           H        MET  74  -4.885  -3.055  -3.464
 1291    HA   MET  74           HA       MET  74  -3.875  -1.133  -1.540
 1292   1HB   MET  74          1HB       MET  74  -3.076  -3.597  -2.020
 1293   2HB   MET  74          2HB       MET  74  -2.061  -2.837  -3.246
 1294   1HG   MET  74          1HG       MET  74  -0.729  -2.927  -1.261
 1295   2HG   MET  74          2HG       MET  74  -1.261  -1.252  -1.406
 1296   1HE   MET  74          1HE       MET  74  -2.734  -0.023   0.163
 1297   2HE   MET  74          2HE       MET  74  -2.711  -0.508   1.855
 1298   3HE   MET  74          3HE       MET  74  -1.200  -0.372   0.949
 1299    H    ALA  75           H        ALA  75  -3.840  -1.262  -5.104
 1300    HA   ALA  75           HA       ALA  75  -1.836   0.881  -5.317
 1301   1HB   ALA  75          1HB       ALA  75  -3.770  -0.343  -7.302
 1302   2HB   ALA  75          2HB       ALA  75  -2.523   0.839  -7.700
 1303   3HB   ALA  75          3HB       ALA  75  -2.067  -0.760  -7.114
 1304    H    PHE  76           H        PHE  76  -5.372   0.772  -6.041
 1305    HA   PHE  76           HA       PHE  76  -5.565   3.561  -6.487
 1306   1HB   PHE  76          1HB       PHE  76  -7.572   1.506  -5.553
 1307   2HB   PHE  76          2HB       PHE  76  -8.027   3.205  -5.668
 1308    HD1  PHE  76           HD1      PHE  76  -7.092   4.351  -7.991
 1309    HD2  PHE  76           HD2      PHE  76  -8.097   0.209  -7.429
 1310    HE1  PHE  76           HE1      PHE  76  -7.416   4.092 -10.430
 1311    HE2  PHE  76           HE2      PHE  76  -8.422  -0.042  -9.868
 1312    HZ   PHE  76           HZ       PHE  76  -8.083   1.898 -11.370
 1313    H    VAL  77           H        VAL  77  -5.525   1.748  -3.483
 1314    HA   VAL  77           HA       VAL  77  -6.363   3.951  -1.804
 1315    HB   VAL  77           HB       VAL  77  -4.838   1.400  -1.217
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.761   3.615   0.626
 1317   2HG1  VAL  77          2HG1      VAL  77  -5.475   1.972   1.200
 1318   3HG1  VAL  77          3HG1      VAL  77  -4.151   2.907   0.502
 1319   1HG2  VAL  77          1HG2      VAL  77  -7.336   1.435  -1.916
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.915   0.570  -0.439
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.625   2.180  -0.344
 1322    H    SER  78           H        SER  78  -3.246   2.871  -3.062
 1323    HA   SER  78           HA       SER  78  -1.630   4.540  -1.352
 1324   1HB   SER  78          1HB       SER  78  -0.773   2.585  -2.672
 1325   2HB   SER  78          2HB       SER  78  -0.977   3.539  -4.138
 1326    HG   SER  78           HG       SER  78   0.317   5.073  -2.473
 1327    H    MET  79           H        MET  79  -2.811   5.009  -4.723
 1328    HA   MET  79           HA       MET  79  -1.610   7.503  -5.187
 1329   1HB   MET  79          1HB       MET  79  -4.398   6.722  -6.080
 1330   2HB   MET  79          2HB       MET  79  -3.301   7.851  -6.876
 1331   1HG   MET  79          1HG       MET  79  -1.667   5.913  -7.106
 1332   2HG   MET  79          2HG       MET  79  -2.982   4.856  -6.593
 1333   1HE   MET  79          1HE       MET  79  -3.623   3.436  -8.346
 1334   2HE   MET  79          2HE       MET  79  -3.536   3.782 -10.072
 1335   3HE   MET  79          3HE       MET  79  -2.068   3.817  -9.099
 1336    H    VAL  80           H        VAL  80  -4.877   6.923  -3.856
 1337    HA   VAL  80           HA       VAL  80  -5.544   9.623  -3.396
 1338    HB   VAL  80           HB       VAL  80  -6.263   7.254  -1.635
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.489  10.000  -2.010
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.304   8.672  -1.185
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.806   9.332  -0.527
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.771   7.037  -4.116
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.184   6.967  -3.061
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.817   8.447  -3.948
 1345    H    THR  81           H        THR  81  -3.886   7.351  -1.164
 1346    HA   THR  81           HA       THR  81  -3.465   9.336   0.885
 1347    HB   THR  81           HB       THR  81  -1.600   7.638   1.555
 1348    HG1  THR  81           HG1      THR  81  -2.695   6.561  -0.759
 1349   1HG2  THR  81          1HG2      THR  81  -4.527   6.903   1.354
 1350   2HG2  THR  81          2HG2      THR  81  -3.357   5.978   2.296
 1351   3HG2  THR  81          3HG2      THR  81  -3.702   7.654   2.720
 1352    H    THR  82           H        THR  82  -1.547   8.160  -1.855
 1353    HA   THR  82           HA       THR  82   0.767   9.796  -1.253
 1354    HB   THR  82           HB       THR  82   0.013   8.735  -3.983
 1355    HG1  THR  82           HG1      THR  82   1.536   7.281  -2.135
 1356   1HG2  THR  82          1HG2      THR  82   2.006  10.263  -3.659
 1357   2HG2  THR  82          2HG2      THR  82   2.707   9.013  -2.631
 1358   3HG2  THR  82          3HG2      THR  82   2.391   8.679  -4.334
 1359    H    ALA  83           H        ALA  83  -2.300  10.387  -2.718
 1360    HA   ALA  83           HA       ALA  83  -1.723  12.480  -4.519
 1361   1HB   ALA  83          1HB       ALA  83  -3.992  11.437  -4.063
 1362   2HB   ALA  83          2HB       ALA  83  -4.078  12.437  -2.613
 1363   3HB   ALA  83          3HB       ALA  83  -4.002  13.195  -4.203
 1364    H    CYS  84           H        CYS  84  -2.267  12.621  -0.996
 1365    HA   CYS  84           HA       CYS  84  -1.736  15.481  -0.869
 1366   1HB   CYS  84          1HB       CYS  84  -1.771  15.162   1.560
 1367   2HB   CYS  84          2HB       CYS  84  -3.115  14.283   0.831
 1368    HG   CYS  84           HG       CYS  84  -0.646  12.999   2.167
 1369    H    HIS  85           H        HIS  85   0.312  14.612  -2.322
 1370    HA   HIS  85           HA       HIS  85   2.608  13.531  -1.178
 1371   1HB   HIS  85          1HB       HIS  85   2.355  14.239  -3.569
 1372   2HB   HIS  85          2HB       HIS  85   2.566  15.912  -3.053
 1373    HD1  HIS  85           HD1      HIS  85   4.926  16.728  -2.876
 1374    HD2  HIS  85           HD2      HIS  85   4.724  12.564  -2.862
 1375    HE1  HIS  85           HE1      HIS  85   7.317  15.895  -2.922
 1376    H    GLU  86           H        GLU  86   4.679  14.958  -0.731
 1377    HA   GLU  86           HA       GLU  86   5.752  16.366   0.799
 1378   1HB   GLU  86          1HB       GLU  86   4.485  18.023  -0.765
 1379   2HB   GLU  86          2HB       GLU  86   3.375  18.220   0.591
 1380   1HG   GLU  86          1HG       GLU  86   5.217  18.920   2.042
 1381   2HG   GLU  86          2HG       GLU  86   6.380  18.621   0.751
 1382    H    PHE  87           H        PHE  87   3.613  14.384   1.686
 1383    HA   PHE  87           HA       PHE  87   2.238  15.525   3.934
 1384   1HB   PHE  87          1HB       PHE  87   2.127  13.096   4.716
 1385   2HB   PHE  87          2HB       PHE  87   1.428  13.432   3.133
 1386    HD1  PHE  87           HD1      PHE  87   2.652  12.823   1.060
 1387    HD2  PHE  87           HD2      PHE  87   4.110  11.753   4.955
 1388    HE1  PHE  87           HE1      PHE  87   4.181  11.163   0.032
 1389    HE2  PHE  87           HE2      PHE  87   5.636  10.090   3.927
 1390    HZ   PHE  87           HZ       PHE  87   5.671   9.795   1.466
 1391    H    PHE  88           H        PHE  88   5.516  14.434   3.461
 1392    HA   PHE  88           HA       PHE  88   6.334  13.850   6.089
 1393   1HB   PHE  88          1HB       PHE  88   7.968  15.569   4.213
 1394   2HB   PHE  88          2HB       PHE  88   8.550  14.420   5.417
 1395    HD1  PHE  88           HD1      PHE  88   7.917  11.929   5.097
 1396    HD2  PHE  88           HD2      PHE  88   7.612  14.878   1.986
 1397    HE1  PHE  88           HE1      PHE  88   7.917  10.127   3.388
 1398    HE2  PHE  88           HE2      PHE  88   7.612  13.078   0.280
 1399    HZ   PHE  88           HZ       PHE  88   7.769  10.705   0.980
 1400    H    GLU  89           H        GLU  89   5.806  16.996   4.563
 1401    HA   GLU  89           HA       GLU  89   6.587  18.431   7.008
 1402   1HB   GLU  89          1HB       GLU  89   5.442  19.349   4.357
 1403   2HB   GLU  89          2HB       GLU  89   5.835  20.445   5.683
 1404   1HG   GLU  89          1HG       GLU  89   7.733  20.395   4.188
 1405   2HG   GLU  89          2HG       GLU  89   8.179  19.515   5.651
 1406    H    HIS  90           H        HIS  90   4.713  16.891   7.970
 1407    HA   HIS  90           HA       HIS  90   1.992  17.792   7.562
 1408   1HB   HIS  90          1HB       HIS  90   2.591  15.540   8.474
 1409   2HB   HIS  90          2HB       HIS  90   3.159  16.326   9.948
 1410    HD1  HIS  90           HD1      HIS  90   1.259  17.865  11.190
 1411    HD2  HIS  90           HD2      HIS  90  -0.128  15.010   8.488
 1412    HE1  HIS  90           HE1      HIS  90  -1.203  17.540  11.692
 1413    H    GLU  91           H        GLU  91   1.530  19.906   8.036
 1414    HA   GLU  91           HA       GLU  91   2.881  21.564   9.873
 1415   1HB   GLU  91          1HB       GLU  91   0.936  23.029   9.761
 1416   2HB   GLU  91          2HB       GLU  91   1.232  22.349   8.160
 1417   1HG   GLU  91          1HG       GLU  91  -0.442  20.518   8.783
 1418   2HG   GLU  91          2HG       GLU  91  -0.879  21.529  10.162
  Start of MODEL   11
    1   1H    MET   0          1H        MET   0 -12.517   6.908  12.819
    2   2H    MET   0          2H        MET   0 -11.735   8.353  12.397
    3   3H    MET   0          3H        MET   0 -11.694   7.025  11.337
    4    HA   MET   0           HA       MET   0  -9.591   7.125  12.397
    5   1HB   MET   0          1HB       MET   0  -9.483   6.997  14.905
    6   2HB   MET   0          2HB       MET   0 -10.171   8.507  14.308
    7   1HG   MET   0          1HG       MET   0 -12.462   7.480  14.606
    8   2HG   MET   0          2HG       MET   0 -11.677   6.118  15.407
    9   1HE   MET   0          1HE       MET   0 -13.609   6.871  16.829
   10   2HE   MET   0          2HE       MET   0 -12.514   6.411  18.129
   11   3HE   MET   0          3HE       MET   0 -13.415   7.921  18.239
   12    H    SER   1           H        SER   1 -11.089   5.096  11.218
   13    HA   SER   1           HA       SER   1 -11.554   2.843  12.916
   14   1HB   SER   1          1HB       SER   1 -11.667   1.539  10.907
   15   2HB   SER   1          2HB       SER   1 -12.300   3.127  10.484
   16    HG   SER   1           HG       SER   1 -10.686   3.373   9.165
   17    H    GLU   2           H        GLU   2 -10.165   0.786  12.776
   18    HA   GLU   2           HA       GLU   2  -7.595   1.299  13.845
   19   1HB   GLU   2          1HB       GLU   2  -8.568  -1.212  12.445
   20   2HB   GLU   2          2HB       GLU   2  -7.178  -1.108  13.527
   21   1HG   GLU   2          1HG       GLU   2  -8.543  -0.626  15.414
   22   2HG   GLU   2          2HG       GLU   2  -9.942  -0.255  14.407
   23    H    LEU   3           H        LEU   3  -8.622   0.780  10.505
   24    HA   LEU   3           HA       LEU   3  -6.014   0.396   9.407
   25   1HB   LEU   3          1HB       LEU   3  -8.485   0.226   8.357
   26   2HB   LEU   3          2HB       LEU   3  -8.091   1.844   7.788
   27    HG   LEU   3           HG       LEU   3  -6.355  -0.611   7.339
   28   1HD1  LEU   3          1HD1      LEU   3  -8.289   0.835   5.507
   29   2HD1  LEU   3          2HD1      LEU   3  -7.127  -0.377   4.969
   30   3HD1  LEU   3          3HD1      LEU   3  -8.421  -0.827   6.080
   31   1HD2  LEU   3          1HD2      LEU   3  -6.180   2.289   6.502
   32   2HD2  LEU   3          2HD2      LEU   3  -4.940   1.285   7.252
   33   3HD2  LEU   3          3HD2      LEU   3  -5.384   1.023   5.567
   34    H    GLU   4           H        GLU   4  -7.929   3.388   9.928
   35    HA   GLU   4           HA       GLU   4  -6.181   5.207   8.700
   36   1HB   GLU   4          1HB       GLU   4  -7.734   5.570  11.285
   37   2HB   GLU   4          2HB       GLU   4  -7.033   6.880  10.335
   38   1HG   GLU   4          1HG       GLU   4  -8.404   5.995   8.365
   39   2HG   GLU   4          2HG       GLU   4  -9.264   5.001   9.541
   40    H    LYS   5           H        LYS   5  -6.115   3.970  12.028
   41    HA   LYS   5           HA       LYS   5  -3.908   5.307  13.088
   42   1HB   LYS   5          1HB       LYS   5  -4.601   2.381  13.442
   43   2HB   LYS   5          2HB       LYS   5  -3.595   3.344  14.523
   44   1HG   LYS   5          1HG       LYS   5  -5.537   4.893  14.864
   45   2HG   LYS   5          2HG       LYS   5  -6.529   3.790  13.909
   46   1HD   LYS   5          1HD       LYS   5  -6.060   1.971  15.506
   47   2HD   LYS   5          2HD       LYS   5  -5.057   3.064  16.461
   48   1HE   LYS   5          1HE       LYS   5  -7.258   2.964  17.479
   49   2HE   LYS   5          2HE       LYS   5  -7.056   4.555  16.746
   50   1HZ   LYS   5          1HZ       LYS   5  -8.104   3.312  14.701
   51   2HZ   LYS   5          2HZ       LYS   5  -8.756   2.323  15.914
   52   3HZ   LYS   5          3HZ       LYS   5  -9.079   3.991  15.915
   53    H    ALA   6           H        ALA   6  -3.944   2.396  11.053
   54    HA   ALA   6           HA       ALA   6  -1.043   2.092  11.049
   55   1HB   ALA   6          1HB       ALA   6  -3.356   0.768   9.654
   56   2HB   ALA   6          2HB       ALA   6  -1.714   0.467   9.091
   57   3HB   ALA   6          3HB       ALA   6  -2.169   0.056  10.745
   58    H    MET   7           H        MET   7  -3.350   3.728   8.925
   59    HA   MET   7           HA       MET   7  -1.557   3.982   6.690
   60   1HB   MET   7          1HB       MET   7  -4.004   5.427   7.658
   61   2HB   MET   7          2HB       MET   7  -3.002   6.259   6.471
   62   1HG   MET   7          1HG       MET   7  -3.722   3.394   5.934
   63   2HG   MET   7          2HG       MET   7  -4.963   4.623   5.703
   64   1HE   MET   7          1HE       MET   7  -3.124   2.553   3.752
   65   2HE   MET   7          2HE       MET   7  -1.913   3.396   2.777
   66   3HE   MET   7          3HE       MET   7  -1.621   3.102   4.489
   67    H    VAL   8           H        VAL   8  -2.187   6.097   9.496
   68    HA   VAL   8           HA       VAL   8  -0.137   8.003   8.810
   69    HB   VAL   8           HB       VAL   8  -1.153   7.458  11.606
   70   1HG1  VAL   8          1HG1      VAL   8   0.691   9.104  11.278
   71   2HG1  VAL   8          2HG1      VAL   8  -0.342  10.002  10.165
   72   3HG1  VAL   8          3HG1      VAL   8  -0.787   9.864  11.866
   73   1HG2  VAL   8          1HG2      VAL   8  -2.486   9.057   9.393
   74   2HG2  VAL   8          2HG2      VAL   8  -3.093   7.551  10.079
   75   3HG2  VAL   8          3HG2      VAL   8  -3.016   9.004  11.074
   76    H    ALA   9           H        ALA   9  -0.184   5.057  10.804
   77    HA   ALA   9           HA       ALA   9   2.373   5.350  12.011
   78   1HB   ALA   9          1HB       ALA   9   0.646   3.538  12.485
   79   2HB   ALA   9          2HB       ALA   9   1.205   2.739  11.015
   80   3HB   ALA   9          3HB       ALA   9   2.313   2.976  12.366
   81    H    LEU  10           H        LEU  10   1.431   3.822   8.923
   82    HA   LEU  10           HA       LEU  10   3.878   2.917   7.994
   83   1HB   LEU  10          1HB       LEU  10   1.510   4.164   6.646
   84   2HB   LEU  10          2HB       LEU  10   2.953   3.898   5.672
   85    HG   LEU  10           HG       LEU  10   1.877   1.663   7.398
   86   1HD1  LEU  10          1HD1      LEU  10   0.815   2.593   4.727
   87   2HD1  LEU  10          2HD1      LEU  10   0.660   0.915   5.252
   88   3HD1  LEU  10          3HD1      LEU  10  -0.090   2.206   6.191
   89   1HD2  LEU  10          1HD2      LEU  10   3.437   1.812   4.794
   90   2HD2  LEU  10          2HD2      LEU  10   4.048   1.290   6.364
   91   3HD2  LEU  10          3HD2      LEU  10   2.859   0.311   5.510
   92    H    ILE  11           H        ILE  11   2.673   6.278   7.971
   93    HA   ILE  11           HA       ILE  11   4.950   7.401   6.619
   94    HB   ILE  11           HB       ILE  11   3.059   8.682   8.623
   95   1HG1  ILE  11          1HG1      ILE  11   3.075   8.809   5.591
   96   2HG1  ILE  11          2HG1      ILE  11   2.028   7.739   6.523
   97   1HG2  ILE  11          1HG2      ILE  11   5.126   9.826   6.726
   98   2HG2  ILE  11          2HG2      ILE  11   3.849  10.800   7.455
   99   3HG2  ILE  11          3HG2      ILE  11   5.052  10.017   8.478
  100   1HD1  ILE  11          1HD1      ILE  11   1.163   9.780   7.734
  101   2HD1  ILE  11          2HD1      ILE  11   2.066  10.768   6.584
  102   3HD1  ILE  11          3HD1      ILE  11   0.758   9.727   6.019
  103    H    ASP  12           H        ASP  12   4.128   6.837  10.012
  104    HA   ASP  12           HA       ASP  12   6.209   8.095  11.375
  105   1HB   ASP  12          1HB       ASP  12   4.270   6.689  12.296
  106   2HB   ASP  12          2HB       ASP  12   5.321   5.294  12.060
  107    H    VAL  13           H        VAL  13   6.208   4.757  10.076
  108    HA   VAL  13           HA       VAL  13   9.051   4.422  10.630
  109    HB   VAL  13           HB       VAL  13   7.088   2.735   9.039
  110   1HG1  VAL  13          1HG1      VAL  13   9.961   2.268   9.879
  111   2HG1  VAL  13          2HG1      VAL  13   8.875   0.951   9.436
  112   3HG1  VAL  13          3HG1      VAL  13   9.284   2.193   8.253
  113   1HG2  VAL  13          1HG2      VAL  13   6.711   3.036  11.536
  114   2HG2  VAL  13          2HG2      VAL  13   6.956   1.370  11.016
  115   3HG2  VAL  13          3HG2      VAL  13   8.271   2.254  11.789
  116    H    PHE  14           H        PHE  14   7.214   5.280   7.708
  117    HA   PHE  14           HA       PHE  14   9.432   4.839   5.962
  118   1HB   PHE  14          1HB       PHE  14   7.129   5.167   5.114
  119   2HB   PHE  14          2HB       PHE  14   7.184   6.852   5.637
  120    HD1  PHE  14           HD1      PHE  14   8.744   8.460   4.559
  121    HD2  PHE  14           HD2      PHE  14   8.321   4.423   3.147
  122    HE1  PHE  14           HE1      PHE  14   9.871   9.083   2.436
  123    HE2  PHE  14           HE2      PHE  14   9.450   5.047   1.028
  124    HZ   PHE  14           HZ       PHE  14  10.224   7.376   0.672
  125    H    HIS  15           H        HIS  15   8.446   7.583   7.949
  126    HA   HIS  15           HA       HIS  15  10.519   9.347   6.885
  127   1HB   HIS  15          1HB       HIS  15   8.392  10.242   7.790
  128   2HB   HIS  15          2HB       HIS  15   8.819   9.617   9.383
  129    HD1  HIS  15           HD1      HIS  15  10.416  11.885   6.745
  130    HD2  HIS  15           HD2      HIS  15  10.182  11.476  10.888
  131    HE1  HIS  15           HE1      HIS  15  11.687  13.841   7.733
  132    H    GLN  16           H        GLN  16  10.161   7.152   9.607
  133    HA   GLN  16           HA       GLN  16  12.253   8.031  11.262
  134   1HB   GLN  16          1HB       GLN  16  10.576   6.070  11.590
  135   2HB   GLN  16          2HB       GLN  16  11.772   5.092  10.742
  136   1HG   GLN  16          1HG       GLN  16  12.396   6.763  13.198
  137   2HG   GLN  16          2HG       GLN  16  12.006   5.044  13.250
  138   1HE2  GLN  16          2HE2      GLN  16  14.632   6.631  13.760
  139   2HE2  GLN  16          1HE2      GLN  16  15.779   5.803  12.821
  140    H    TYR  17           H        TYR  17  12.438   5.837   8.446
  141    HA   TYR  17           HA       TYR  17  15.309   5.528   8.656
  142   1HB   TYR  17          1HB       TYR  17  13.284   4.958   6.484
  143   2HB   TYR  17          2HB       TYR  17  15.010   4.720   6.216
  144    HD1  TYR  17           HD1      TYR  17  12.386   3.939   8.789
  145    HD2  TYR  17           HD2      TYR  17  15.899   2.608   6.705
  146    HE1  TYR  17           HE1      TYR  17  12.248   1.753   9.951
  147    HE2  TYR  17           HE2      TYR  17  15.761   0.423   7.867
  148    HH   TYR  17           HH       TYR  17  13.499  -0.896   9.036
  149    H    SER  18           H        SER  18  13.179   7.469   6.546
  150    HA   SER  18           HA       SER  18  15.549   9.006   5.600
  151   1HB   SER  18          1HB       SER  18  12.657   8.969   4.693
  152   2HB   SER  18          2HB       SER  18  13.904  10.001   3.996
  153    HG   SER  18           HG       SER  18  13.639   7.197   3.938
  154    H    GLY  19           H        GLY  19  15.360   9.717   8.139
  155   1HA   GLY  19          1HA       GLY  19  13.748  12.254   8.204
  156   2HA   GLY  19          2HA       GLY  19  14.066  11.271   9.638
  157    H    ARG  20           H        ARG  20  16.811  10.805   8.158
  158    HA   ARG  20           HA       ARG  20  18.387  12.734   9.680
  159   1HB   ARG  20          1HB       ARG  20  19.257  11.187   7.226
  160   2HB   ARG  20          2HB       ARG  20  20.270  11.798   8.534
  161   1HG   ARG  20          1HG       ARG  20  19.113  10.255  10.111
  162   2HG   ARG  20          2HG       ARG  20  18.192   9.601   8.756
  163   1HD   ARG  20          1HD       ARG  20  20.363   9.010   7.642
  164   2HD   ARG  20          2HD       ARG  20  21.202   9.521   9.106
  165    HE   ARG  20           HE       ARG  20  20.137   6.967   8.788
  166   1HH1  ARG  20          1HH1      ARG  20  20.834   9.192  11.188
  167   2HH1  ARG  20          2HH1      ARG  20  19.886   8.429  12.421
  168   1HH2  ARG  20          1HH2      ARG  20  18.406   6.165  10.252
  169   2HH2  ARG  20          2HH2      ARG  20  18.510   6.716  11.891
  170    H    GLU  21           H        GLU  21  17.016  12.793   6.421
  171    HA   GLU  21           HA       GLU  21  17.761  15.662   6.382
  172   1HB   GLU  21          1HB       GLU  21  18.616  13.678   4.253
  173   2HB   GLU  21          2HB       GLU  21  18.621  15.426   4.013
  174   1HG   GLU  21          1HG       GLU  21  20.076  15.584   6.102
  175   2HG   GLU  21          2HG       GLU  21  20.242  13.830   6.008
  176    H    GLY  22           H        GLY  22  16.161  13.005   4.593
  177   1HA   GLY  22          1HA       GLY  22  14.208  13.066   3.281
  178   2HA   GLY  22          2HA       GLY  22  13.609  14.135   4.539
  179    H    ASP  23           H        ASP  23  16.414  15.333   3.014
  180    HA   ASP  23           HA       ASP  23  15.320  17.748   2.143
  181   1HB   ASP  23          1HB       ASP  23  17.769  17.186   2.147
  182   2HB   ASP  23          2HB       ASP  23  17.509  16.231   0.687
  183    H    LYS  24           H        LYS  24  15.952  14.932   0.021
  184    HA   LYS  24           HA       LYS  24  14.036  15.994  -1.965
  185   1HB   LYS  24          1HB       LYS  24  15.697  13.449  -1.912
  186   2HB   LYS  24          2HB       LYS  24  14.675  13.951  -3.257
  187   1HG   LYS  24          1HG       LYS  24  16.004  16.064  -3.420
  188   2HG   LYS  24          2HG       LYS  24  17.080  15.441  -2.167
  189   1HD   LYS  24          1HD       LYS  24  17.643  13.512  -3.574
  190   2HD   LYS  24          2HD       LYS  24  16.526  14.073  -4.818
  191   1HE   LYS  24          1HE       LYS  24  18.760  14.757  -5.455
  192   2HE   LYS  24          2HE       LYS  24  17.866  16.197  -4.967
  193   1HZ   LYS  24          1HZ       LYS  24  18.900  15.435  -2.637
  194   2HZ   LYS  24          2HZ       LYS  24  20.117  14.887  -3.686
  195   3HZ   LYS  24          3HZ       LYS  24  19.668  16.526  -3.689
  196    H    HIS  25           H        HIS  25  12.512  14.137  -2.833
  197    HA   HIS  25           HA       HIS  25  11.294  12.656  -0.519
  198   1HB   HIS  25          1HB       HIS  25   9.824  13.979  -2.829
  199   2HB   HIS  25          2HB       HIS  25   9.088  13.125  -1.473
  200    HD1  HIS  25           HD1      HIS  25   9.463  16.425  -2.480
  201    HD2  HIS  25           HD2      HIS  25  10.406  14.494   1.093
  202    HE1  HIS  25           HE1      HIS  25   9.607  18.228  -0.708
  203    H    LYS  26           H        LYS  26  13.244  11.575  -2.126
  204    HA   LYS  26           HA       LYS  26  11.711   9.618  -3.784
  205   1HB   LYS  26          1HB       LYS  26  14.451  10.709  -4.473
  206   2HB   LYS  26          2HB       LYS  26  13.459   9.625  -5.447
  207   1HG   LYS  26          1HG       LYS  26  11.697  11.445  -5.505
  208   2HG   LYS  26          2HG       LYS  26  12.890  12.521  -4.775
  209   1HD   LYS  26          1HD       LYS  26  14.448  11.905  -6.688
  210   2HD   LYS  26          2HD       LYS  26  13.065  11.124  -7.454
  211   1HE   LYS  26          1HE       LYS  26  13.310  14.047  -6.695
  212   2HE   LYS  26          2HE       LYS  26  13.236  13.379  -8.326
  213   1HZ   LYS  26          1HZ       LYS  26  11.017  12.439  -7.651
  214   2HZ   LYS  26          2HZ       LYS  26  11.097  13.440  -6.280
  215   3HZ   LYS  26          3HZ       LYS  26  11.082  14.124  -7.835
  216    H    LEU  27           H        LEU  27  12.552   7.492  -3.758
  217    HA   LEU  27           HA       LEU  27  14.735   6.941  -1.768
  218   1HB   LEU  27          1HB       LEU  27  12.422   6.398  -0.925
  219   2HB   LEU  27          2HB       LEU  27  12.255   5.271  -2.266
  220    HG   LEU  27           HG       LEU  27  14.418   4.168  -1.407
  221   1HD1  LEU  27          1HD1      LEU  27  13.747   5.995   0.912
  222   2HD1  LEU  27          2HD1      LEU  27  14.631   4.490   1.148
  223   3HD1  LEU  27          3HD1      LEU  27  15.305   5.754   0.125
  224   1HD2  LEU  27          1HD2      LEU  27  12.131   3.221  -1.152
  225   2HD2  LEU  27          2HD2      LEU  27  13.174   2.821   0.214
  226   3HD2  LEU  27          3HD2      LEU  27  11.963   4.094   0.371
  227    H    LYS  28           H        LYS  28  16.198   5.288  -2.406
  228    HA   LYS  28           HA       LYS  28  16.049   4.566  -5.278
  229   1HB   LYS  28          1HB       LYS  28  18.259   4.241  -3.225
  230   2HB   LYS  28          2HB       LYS  28  18.396   3.753  -4.914
  231   1HG   LYS  28          1HG       LYS  28  18.077   6.032  -5.664
  232   2HG   LYS  28          2HG       LYS  28  17.723   6.569  -4.021
  233   1HD   LYS  28          1HD       LYS  28  20.046   5.737  -3.382
  234   2HD   LYS  28          2HD       LYS  28  20.362   5.563  -5.109
  235   1HE   LYS  28          1HE       LYS  28  21.151   7.752  -4.251
  236   2HE   LYS  28          2HE       LYS  28  19.878   7.946  -5.456
  237   1HZ   LYS  28          1HZ       LYS  28  18.711   7.664  -2.916
  238   2HZ   LYS  28          2HZ       LYS  28  19.902   8.873  -2.833
  239   3HZ   LYS  28          3HZ       LYS  28  18.648   8.996  -3.969
  240    H    LYS  29           H        LYS  29  16.432   2.322  -5.954
  241    HA   LYS  29           HA       LYS  29  14.828   0.386  -4.607
  242   1HB   LYS  29          1HB       LYS  29  16.191  -1.233  -6.130
  243   2HB   LYS  29          2HB       LYS  29  15.172  -0.015  -6.893
  244   1HG   LYS  29          1HG       LYS  29  16.976   1.274  -7.594
  245   2HG   LYS  29          2HG       LYS  29  18.015   0.738  -6.281
  246   1HD   LYS  29          1HD       LYS  29  18.197  -1.495  -7.342
  247   2HD   LYS  29          2HD       LYS  29  17.199  -0.929  -8.679
  248   1HE   LYS  29          1HE       LYS  29  19.360  -0.597  -9.518
  249   2HE   LYS  29          2HE       LYS  29  18.990   0.992  -8.850
  250   1HZ   LYS  29          1HZ       LYS  29  20.008  -0.512  -6.766
  251   2HZ   LYS  29          2HZ       LYS  29  21.018  -0.829  -8.094
  252   3HZ   LYS  29          3HZ       LYS  29  20.774   0.768  -7.579
  253    H    SER  30           H        SER  30  18.339   0.926  -4.581
  254    HA   SER  30           HA       SER  30  19.141  -1.382  -3.169
  255   1HB   SER  30          1HB       SER  30  21.156  -0.174  -2.641
  256   2HB   SER  30          2HB       SER  30  20.646   0.300  -4.259
  257    HG   SER  30           HG       SER  30  19.978   1.705  -1.883
  258    H    GLU  31           H        GLU  31  18.016   1.758  -1.919
  259    HA   GLU  31           HA       GLU  31  18.495   0.928   0.819
  260   1HB   GLU  31          1HB       GLU  31  16.833   3.265  -0.200
  261   2HB   GLU  31          2HB       GLU  31  17.384   3.046   1.462
  262   1HG   GLU  31          1HG       GLU  31  19.709   3.199   0.766
  263   2HG   GLU  31          2HG       GLU  31  19.233   3.258  -0.932
  264    H    LEU  32           H        LEU  32  15.684   1.218  -1.316
  265    HA   LEU  32           HA       LEU  32  13.644   0.542   0.536
  266   1HB   LEU  32          1HB       LEU  32  13.591   1.179  -2.063
  267   2HB   LEU  32          2HB       LEU  32  13.561  -0.569  -2.264
  268    HG   LEU  32           HG       LEU  32  11.612   1.020  -0.565
  269   1HD1  LEU  32          1HD1      LEU  32  11.352  -0.230  -3.315
  270   2HD1  LEU  32          2HD1      LEU  32   9.998   0.392  -2.376
  271   3HD1  LEU  32          3HD1      LEU  32  11.265   1.487  -2.925
  272   1HD2  LEU  32          1HD2      LEU  32  11.978  -1.915  -1.169
  273   2HD2  LEU  32          2HD2      LEU  32  11.640  -1.131   0.374
  274   3HD2  LEU  32          3HD2      LEU  32  10.366  -1.282  -0.831
  275    H    LYS  33           H        LYS  33  15.771  -1.617  -1.388
  276    HA   LYS  33           HA       LYS  33  14.611  -4.046  -0.671
  277   1HB   LYS  33          1HB       LYS  33  16.570  -3.807  -2.197
  278   2HB   LYS  33          2HB       LYS  33  17.590  -3.475  -0.797
  279   1HG   LYS  33          1HG       LYS  33  17.230  -5.664   0.101
  280   2HG   LYS  33          2HG       LYS  33  15.933  -5.992  -1.049
  281   1HD   LYS  33          1HD       LYS  33  17.447  -6.123  -2.881
  282   2HD   LYS  33          2HD       LYS  33  18.757  -5.401  -1.947
  283   1HE   LYS  33          1HE       LYS  33  19.013  -7.868  -2.189
  284   2HE   LYS  33          2HE       LYS  33  18.865  -7.368  -0.504
  285   1HZ   LYS  33          1HZ       LYS  33  16.333  -7.755  -1.024
  286   2HZ   LYS  33          2HZ       LYS  33  16.962  -8.812  -2.192
  287   3HZ   LYS  33          3HZ       LYS  33  17.345  -9.036  -0.552
  288    H    GLU  34           H        GLU  34  17.242  -2.386   1.071
  289    HA   GLU  34           HA       GLU  34  17.434  -4.072   3.280
  290   1HB   GLU  34          1HB       GLU  34  18.842  -2.019   2.862
  291   2HB   GLU  34          2HB       GLU  34  17.505  -1.044   3.473
  292   1HG   GLU  34          1HG       GLU  34  17.631  -2.102   5.639
  293   2HG   GLU  34          2HG       GLU  34  18.802  -3.281   5.050
  294    H    LEU  35           H        LEU  35  14.913  -1.633   2.690
  295    HA   LEU  35           HA       LEU  35  13.727  -1.871   5.327
  296   1HB   LEU  35          1HB       LEU  35  12.825  -0.767   2.682
  297   2HB   LEU  35          2HB       LEU  35  11.615  -1.042   3.924
  298    HG   LEU  35           HG       LEU  35  12.642   1.291   3.860
  299   1HD1  LEU  35          1HD1      LEU  35  11.563   0.077   5.919
  300   2HD1  LEU  35          2HD1      LEU  35  13.216   0.020   6.530
  301   3HD1  LEU  35          3HD1      LEU  35  12.462   1.569   6.170
  302   1HD2  LEU  35          1HD2      LEU  35  15.000   0.243   3.498
  303   2HD2  LEU  35          2HD2      LEU  35  14.861   1.657   4.537
  304   3HD2  LEU  35          3HD2      LEU  35  15.017   0.053   5.249
  305    H    ILE  36           H        ILE  36  13.040  -3.530   2.219
  306    HA   ILE  36           HA       ILE  36  10.813  -5.056   3.053
  307    HB   ILE  36           HB       ILE  36  13.079  -6.034   1.303
  308   1HG1  ILE  36          1HG1      ILE  36  10.726  -4.220   0.683
  309   2HG1  ILE  36          2HG1      ILE  36  12.436  -3.830   0.522
  310   1HG2  ILE  36          1HG2      ILE  36  11.248  -7.642   2.024
  311   2HG2  ILE  36          2HG2      ILE  36  10.103  -6.601   1.181
  312   3HG2  ILE  36          3HG2      ILE  36  11.383  -7.415   0.283
  313   1HD1  ILE  36          1HD1      ILE  36  12.565  -5.800  -1.124
  314   2HD1  ILE  36          2HD1      ILE  36  10.801  -5.751  -1.137
  315   3HD1  ILE  36          3HD1      ILE  36  11.727  -4.352  -1.683
  316    H    ASN  37           H        ASN  37  14.272  -5.559   3.631
  317    HA   ASN  37           HA       ASN  37  14.046  -8.216   4.653
  318   1HB   ASN  37          1HB       ASN  37  16.158  -7.045   3.896
  319   2HB   ASN  37          2HB       ASN  37  16.148  -6.195   5.443
  320   1HD2  ASN  37          2HD2      ASN  37  17.067  -9.130   3.889
  321   2HD2  ASN  37          1HD2      ASN  37  17.478 -10.002   5.286
  322    H    ASN  38           H        ASN  38  13.816  -5.054   6.290
  323    HA   ASN  38           HA       ASN  38  13.477  -6.471   8.897
  324   1HB   ASN  38          1HB       ASN  38  13.951  -3.555   8.226
  325   2HB   ASN  38          2HB       ASN  38  13.695  -4.162   9.862
  326   1HD2  ASN  38          2HD2      ASN  38  16.104  -3.009   9.639
  327   2HD2  ASN  38          1HD2      ASN  38  17.355  -4.140   9.450
  328    H    GLU  39           H        GLU  39  11.602  -4.749   6.514
  329    HA   GLU  39           HA       GLU  39   9.378  -4.356   8.479
  330   1HB   GLU  39          1HB       GLU  39   9.992  -3.249   5.744
  331   2HB   GLU  39          2HB       GLU  39   8.346  -3.194   6.371
  332   1HG   GLU  39          1HG       GLU  39   9.692  -1.123   6.863
  333   2HG   GLU  39          2HG       GLU  39   9.054  -1.917   8.302
  334    H    LEU  40           H        LEU  40  10.292  -6.288   5.695
  335    HA   LEU  40           HA       LEU  40   7.589  -7.611   5.768
  336   1HB   LEU  40          1HB       LEU  40   9.464  -6.920   3.533
  337   2HB   LEU  40          2HB       LEU  40   8.552  -8.420   3.384
  338    HG   LEU  40           HG       LEU  40   6.450  -7.251   3.586
  339   1HD1  LEU  40          1HD1      LEU  40   8.209  -4.961   4.434
  340   2HD1  LEU  40          2HD1      LEU  40   6.662  -4.612   3.661
  341   3HD1  LEU  40          3HD1      LEU  40   6.708  -5.545   5.153
  342   1HD2  LEU  40          1HD2      LEU  40   7.814  -7.189   1.385
  343   2HD2  LEU  40          2HD2      LEU  40   6.468  -6.060   1.537
  344   3HD2  LEU  40          3HD2      LEU  40   8.121  -5.497   1.779
  345    H    SER  41           H        SER  41  10.060  -8.118   7.414
  346    HA   SER  41           HA       SER  41  11.282 -10.570   6.516
  347   1HB   SER  41          1HB       SER  41  12.386 -10.556   8.559
  348   2HB   SER  41          2HB       SER  41  11.931  -8.858   8.446
  349    HG   SER  41           HG       SER  41  10.577 -10.939   9.824
  350    H    HIS  42           H        HIS  42   8.687  -9.971   8.926
  351    HA   HIS  42           HA       HIS  42   8.141 -12.655   9.562
  352   1HB   HIS  42          1HB       HIS  42   7.096 -10.838  10.791
  353   2HB   HIS  42          2HB       HIS  42   6.234 -10.306   9.348
  354    HD1  HIS  42           HD1      HIS  42   6.543 -13.544  11.363
  355    HD2  HIS  42           HD2      HIS  42   3.688 -11.355   9.256
  356    HE1  HIS  42           HE1      HIS  42   4.354 -14.796  11.609
  357    H    PHE  43           H        PHE  43   6.920 -10.725   6.824
  358    HA   PHE  43           HA       PHE  43   5.177 -12.830   5.863
  359   1HB   PHE  43          1HB       PHE  43   6.292 -10.316   4.603
  360   2HB   PHE  43          2HB       PHE  43   5.243 -11.426   3.719
  361    HD1  PHE  43           HD1      PHE  43   5.452  -9.128   6.618
  362    HD2  PHE  43           HD2      PHE  43   2.889 -11.622   4.240
  363    HE1  PHE  43           HE1      PHE  43   3.465  -8.122   7.705
  364    HE2  PHE  43           HE2      PHE  43   0.901 -10.614   5.325
  365    HZ   PHE  43           HZ       PHE  43   1.188  -8.865   7.059
  366    H    LEU  44           H        LEU  44   8.551 -12.008   5.382
  367    HA   LEU  44           HA       LEU  44   9.139 -13.395   3.021
  368   1HB   LEU  44          1HB       LEU  44  10.634 -12.077   4.844
  369   2HB   LEU  44          2HB       LEU  44  11.041 -13.718   5.320
  370    HG   LEU  44           HG       LEU  44  12.679 -12.966   3.710
  371   1HD1  LEU  44          1HD1      LEU  44  11.683 -15.326   3.562
  372   2HD1  LEU  44          2HD1      LEU  44  10.826 -14.748   2.132
  373   3HD1  LEU  44          3HD1      LEU  44  12.588 -14.750   2.163
  374   1HD2  LEU  44          1HD2      LEU  44  10.835 -11.315   2.660
  375   2HD2  LEU  44          2HD2      LEU  44  12.238 -11.848   1.740
  376   3HD2  LEU  44          3HD2      LEU  44  10.681 -12.630   1.496
  377    H    GLU  45           H        GLU  45   8.259 -14.660   6.149
  378    HA   GLU  45           HA       GLU  45   9.186 -17.368   5.591
  379   1HB   GLU  45          1HB       GLU  45   8.903 -16.367   7.906
  380   2HB   GLU  45          2HB       GLU  45   7.161 -16.515   7.670
  381   1HG   GLU  45          1HG       GLU  45   7.865 -18.494   8.832
  382   2HG   GLU  45          2HG       GLU  45   7.550 -18.973   7.163
  383    H    GLU  46           H        GLU  46   6.091 -15.646   5.420
  384    HA   GLU  46           HA       GLU  46   4.673 -18.081   4.557
  385   1HB   GLU  46          1HB       GLU  46   3.726 -15.200   4.657
  386   2HB   GLU  46          2HB       GLU  46   2.707 -16.619   4.416
  387   1HG   GLU  46          1HG       GLU  46   3.581 -17.475   6.650
  388   2HG   GLU  46          2HG       GLU  46   4.275 -15.870   6.892
  389    H    ILE  47           H        ILE  47   6.531 -17.971   2.714
  390    HA   ILE  47           HA       ILE  47   5.312 -16.586   0.334
  391    HB   ILE  47           HB       ILE  47   8.224 -17.303   0.800
  392   1HG1  ILE  47          1HG1      ILE  47   7.586 -15.438   2.235
  393   2HG1  ILE  47          2HG1      ILE  47   8.549 -14.825   0.895
  394   1HG2  ILE  47          1HG2      ILE  47   6.795 -15.854  -1.445
  395   2HG2  ILE  47          2HG2      ILE  47   8.548 -15.895  -1.255
  396   3HG2  ILE  47          3HG2      ILE  47   7.657 -17.389  -1.551
  397   1HD1  ILE  47          1HD1      ILE  47   6.174 -14.476  -0.240
  398   2HD1  ILE  47          2HD1      ILE  47   5.616 -14.499   1.430
  399   3HD1  ILE  47          3HD1      ILE  47   6.794 -13.298   0.914
  400    H    LYS  48           H        LYS  48   4.254 -18.151  -0.801
  401    HA   LYS  48           HA       LYS  48   5.340 -20.915  -0.842
  402   1HB   LYS  48          1HB       LYS  48   2.733 -19.653  -1.707
  403   2HB   LYS  48          2HB       LYS  48   3.173 -21.274  -2.246
  404   1HG   LYS  48          1HG       LYS  48   1.787 -21.299  -0.174
  405   2HG   LYS  48          2HG       LYS  48   3.373 -22.033   0.064
  406   1HD   LYS  48          1HD       LYS  48   4.204 -20.126   1.213
  407   2HD   LYS  48          2HD       LYS  48   2.859 -19.119   0.675
  408   1HE   LYS  48          1HE       LYS  48   1.296 -20.442   2.026
  409   2HE   LYS  48          2HE       LYS  48   2.610 -21.506   2.530
  410   1HZ   LYS  48          1HZ       LYS  48   2.677 -18.585   2.993
  411   2HZ   LYS  48          2HZ       LYS  48   1.983 -19.661   4.109
  412   3HZ   LYS  48          3HZ       LYS  48   3.632 -19.784   3.719
  413    H    GLU  49           H        GLU  49   4.346 -18.378  -3.171
  414    HA   GLU  49           HA       GLU  49   5.612 -19.822  -5.394
  415   1HB   GLU  49          1HB       GLU  49   4.622 -16.965  -5.429
  416   2HB   GLU  49          2HB       GLU  49   4.775 -18.082  -6.786
  417   1HG   GLU  49          1HG       GLU  49   3.056 -19.550  -5.653
  418   2HG   GLU  49          2HG       GLU  49   2.801 -18.244  -4.496
  419    H    GLN  50           H        GLN  50   7.731 -19.737  -4.018
  420    HA   GLN  50           HA       GLN  50   9.225 -17.475  -3.480
  421   1HB   GLN  50          1HB       GLN  50  10.364 -19.938  -4.830
  422   2HB   GLN  50          2HB       GLN  50  11.214 -18.821  -3.761
  423   1HG   GLN  50          1HG       GLN  50   9.620 -19.436  -1.932
  424   2HG   GLN  50          2HG       GLN  50   8.913 -20.645  -3.004
  425   1HE2  GLN  50          2HE2      GLN  50  11.589 -21.290  -4.229
  426   2HE2  GLN  50          1HE2      GLN  50  12.408 -22.205  -3.057
  427    H    GLU  51           H        GLU  51   8.256 -18.642  -6.600
  428    HA   GLU  51           HA       GLU  51  10.286 -17.176  -8.096
  429   1HB   GLU  51          1HB       GLU  51   7.729 -18.599  -8.860
  430   2HB   GLU  51          2HB       GLU  51   8.618 -17.636 -10.039
  431   1HG   GLU  51          1HG       GLU  51  10.555 -19.011  -9.857
  432   2HG   GLU  51          2HG       GLU  51   9.953 -19.793  -8.395
  433    H    VAL  52           H        VAL  52   7.224 -16.321  -6.671
  434    HA   VAL  52           HA       VAL  52   6.828 -13.957  -8.367
  435    HB   VAL  52           HB       VAL  52   5.696 -14.769  -5.665
  436   1HG1  VAL  52          1HG1      VAL  52   5.257 -12.308  -7.364
  437   2HG1  VAL  52          2HG1      VAL  52   4.037 -12.873  -6.223
  438   3HG1  VAL  52          3HG1      VAL  52   5.633 -12.397  -5.643
  439   1HG2  VAL  52          1HG2      VAL  52   5.037 -16.000  -7.828
  440   2HG2  VAL  52          2HG2      VAL  52   3.719 -15.326  -6.869
  441   3HG2  VAL  52          3HG2      VAL  52   4.272 -14.489  -8.319
  442    H    VAL  53           H        VAL  53   8.055 -14.541  -5.037
  443    HA   VAL  53           HA       VAL  53   8.822 -11.816  -4.614
  444    HB   VAL  53           HB       VAL  53   9.935 -14.383  -3.439
  445   1HG1  VAL  53          1HG1      VAL  53  10.379 -11.468  -2.768
  446   2HG1  VAL  53          2HG1      VAL  53  10.632 -12.745  -1.579
  447   3HG1  VAL  53          3HG1      VAL  53  11.589 -12.716  -3.060
  448   1HG2  VAL  53          1HG2      VAL  53   7.774 -12.435  -2.603
  449   2HG2  VAL  53          2HG2      VAL  53   7.630 -14.175  -2.852
  450   3HG2  VAL  53          3HG2      VAL  53   8.523 -13.554  -1.464
  451    H    ASP  54           H        ASP  54  10.397 -14.562  -6.146
  452    HA   ASP  54           HA       ASP  54  13.029 -13.546  -6.324
  453   1HB   ASP  54          1HB       ASP  54  12.369 -15.863  -6.940
  454   2HB   ASP  54          2HB       ASP  54  11.568 -15.230  -8.379
  455    H    LYS  55           H        LYS  55  10.262 -13.151  -8.564
  456    HA   LYS  55           HA       LYS  55  11.747 -11.517 -10.416
  457   1HB   LYS  55          1HB       LYS  55   9.539 -12.779 -10.862
  458   2HB   LYS  55          2HB       LYS  55   8.743 -11.425 -10.058
  459   1HG   LYS  55          1HG       LYS  55  10.020  -9.909 -11.689
  460   2HG   LYS  55          2HG       LYS  55  10.387 -11.378 -12.593
  461   1HD   LYS  55          1HD       LYS  55   7.615 -10.352 -11.912
  462   2HD   LYS  55          2HD       LYS  55   8.373 -10.311 -13.502
  463   1HE   LYS  55          1HE       LYS  55   8.628 -12.931 -13.083
  464   2HE   LYS  55          2HE       LYS  55   7.269 -12.654 -11.991
  465   1HZ   LYS  55          1HZ       LYS  55   6.368 -11.333 -14.041
  466   2HZ   LYS  55          2HZ       LYS  55   7.414 -12.358 -14.902
  467   3HZ   LYS  55          3HZ       LYS  55   6.177 -13.016 -13.940
  468    H    VAL  56           H        VAL  56  10.074 -10.792  -7.428
  469    HA   VAL  56           HA       VAL  56   9.826  -7.929  -7.853
  470    HB   VAL  56           HB       VAL  56  10.121  -9.555  -5.310
  471   1HG1  VAL  56          1HG1      VAL  56   9.425  -6.657  -5.847
  472   2HG1  VAL  56          2HG1      VAL  56   9.044  -7.461  -4.326
  473   3HG1  VAL  56          3HG1      VAL  56  10.724  -7.284  -4.831
  474   1HG2  VAL  56          1HG2      VAL  56   8.103  -9.963  -6.851
  475   2HG2  VAL  56          2HG2      VAL  56   7.737  -9.503  -5.189
  476   3HG2  VAL  56          3HG2      VAL  56   7.623  -8.307  -6.480
  477    H    MET  57           H        MET  57  12.198  -9.858  -5.981
  478    HA   MET  57           HA       MET  57  13.990  -7.771  -5.445
  479   1HB   MET  57          1HB       MET  57  14.509 -10.715  -5.929
  480   2HB   MET  57          2HB       MET  57  15.732  -9.599  -5.321
  481   1HG   MET  57          1HG       MET  57  13.037  -9.870  -3.982
  482   2HG   MET  57          2HG       MET  57  14.387 -10.925  -3.566
  483   1HE   MET  57          1HE       MET  57  13.852 -10.210  -1.331
  484   2HE   MET  57          2HE       MET  57  15.620 -10.204  -1.256
  485   3HE   MET  57          3HE       MET  57  14.698  -8.899  -0.512
  486    H    GLU  58           H        GLU  58  13.482  -9.518  -8.444
  487    HA   GLU  58           HA       GLU  58  15.940  -8.392  -9.653
  488   1HB   GLU  58          1HB       GLU  58  13.758 -10.241 -10.652
  489   2HB   GLU  58          2HB       GLU  58  14.912  -9.505 -11.766
  490   1HG   GLU  58          1HG       GLU  58  15.742 -11.094  -9.325
  491   2HG   GLU  58          2HG       GLU  58  15.574 -11.801 -10.932
  492    H    THR  59           H        THR  59  12.450  -7.804  -9.696
  493    HA   THR  59           HA       THR  59  12.661  -5.850 -11.833
  494    HB   THR  59           HB       THR  59  10.548  -5.866  -9.665
  495    HG1  THR  59           HG1      THR  59  10.130  -7.212 -12.052
  496   1HG2  THR  59          1HG2      THR  59  10.741  -3.991 -11.396
  497   2HG2  THR  59          2HG2      THR  59  10.306  -5.201 -12.603
  498   3HG2  THR  59          3HG2      THR  59   9.179  -4.804 -11.307
  499    H    LEU  60           H        LEU  60  12.716  -5.602  -8.243
  500    HA   LEU  60           HA       LEU  60  13.012  -2.744  -8.155
  501   1HB   LEU  60          1HB       LEU  60  14.201  -4.874  -6.347
  502   2HB   LEU  60          2HB       LEU  60  14.073  -3.159  -5.967
  503    HG   LEU  60           HG       LEU  60  11.702  -4.955  -6.563
  504   1HD1  LEU  60          1HD1      LEU  60  12.892  -4.015  -3.938
  505   2HD1  LEU  60          2HD1      LEU  60  11.290  -4.738  -4.088
  506   3HD1  LEU  60          3HD1      LEU  60  12.724  -5.681  -4.493
  507   1HD2  LEU  60          1HD2      LEU  60  12.033  -2.060  -5.763
  508   2HD2  LEU  60          2HD2      LEU  60  10.997  -2.754  -7.010
  509   3HD2  LEU  60          3HD2      LEU  60  10.573  -2.939  -5.312
  510    H    ASP  61           H        ASP  61  15.523  -5.299  -8.044
  511    HA   ASP  61           HA       ASP  61  17.766  -3.638  -8.243
  512   1HB   ASP  61          1HB       ASP  61  17.237  -6.381  -9.409
  513   2HB   ASP  61          2HB       ASP  61  18.812  -5.596  -9.521
  514    H    GLU  62           H        GLU  62  15.317  -4.277 -10.603
  515    HA   GLU  62           HA       GLU  62  16.963  -3.035 -12.768
  516   1HB   GLU  62          1HB       GLU  62  14.353  -4.521 -12.763
  517   2HB   GLU  62          2HB       GLU  62  15.018  -3.756 -14.198
  518   1HG   GLU  62          1HG       GLU  62  16.946  -5.193 -14.179
  519   2HG   GLU  62          2HG       GLU  62  16.534  -5.817 -12.582
  520    H    ASP  63           H        ASP  63  16.083  -1.471 -10.722
  521    HA   ASP  63           HA       ASP  63  13.734   0.019 -10.798
  522   1HB   ASP  63          1HB       ASP  63  15.097   1.987 -10.211
  523   2HB   ASP  63          2HB       ASP  63  15.502   0.557  -9.264
  524    H    GLY  64           H        GLY  64  16.460   0.117 -13.043
  525   1HA   GLY  64          1HA       GLY  64  16.765   1.178 -15.091
  526   2HA   GLY  64          2HA       GLY  64  15.045   0.803 -15.306
  527    H    ASP  65           H        ASP  65  14.972   2.800 -12.707
  528    HA   ASP  65           HA       ASP  65  14.650   5.217 -14.429
  529   1HB   ASP  65          1HB       ASP  65  12.666   4.432 -13.170
  530   2HB   ASP  65          2HB       ASP  65  13.544   4.681 -11.660
  531    H    GLY  66           H        GLY  66  16.412   4.164 -11.414
  532   1HA   GLY  66          1HA       GLY  66  18.499   5.235 -10.843
  533   2HA   GLY  66          2HA       GLY  66  17.909   6.720 -11.589
  534    H    GLU  67           H        GLU  67  15.221   6.314 -10.288
  535    HA   GLU  67           HA       GLU  67  15.851   6.569  -7.404
  536   1HB   GLU  67          1HB       GLU  67  14.527   8.779  -9.013
  537   2HB   GLU  67          2HB       GLU  67  14.626   8.743  -7.255
  538   1HG   GLU  67          1HG       GLU  67  17.139   8.594  -7.485
  539   2HG   GLU  67          2HG       GLU  67  16.930   8.891  -9.211
  540    H    CYS  68           H        CYS  68  14.200   5.626  -6.216
  541    HA   CYS  68           HA       CYS  68  11.656   4.993  -7.659
  542   1HB   CYS  68          1HB       CYS  68  12.430   3.766  -5.018
  543   2HB   CYS  68          2HB       CYS  68  11.480   3.075  -6.335
  544    HG   CYS  68           HG       CYS  68  13.616   2.009  -7.009
  545    H    ASP  69           H        ASP  69   9.830   6.068  -7.044
  546    HA   ASP  69           HA       ASP  69   9.956   7.920  -4.761
  547   1HB   ASP  69          1HB       ASP  69   7.662   8.575  -5.543
  548   2HB   ASP  69          2HB       ASP  69   8.901   8.722  -6.790
  549    H    PHE  70           H        PHE  70   7.478   7.969  -3.706
  550    HA   PHE  70           HA       PHE  70   7.433   5.577  -2.039
  551   1HB   PHE  70          1HB       PHE  70   6.869   7.976  -1.299
  552   2HB   PHE  70          2HB       PHE  70   5.347   7.781  -2.163
  553    HD1  PHE  70           HD1      PHE  70   3.836   5.797  -1.516
  554    HD2  PHE  70           HD2      PHE  70   7.115   7.160   0.903
  555    HE1  PHE  70           HE1      PHE  70   2.850   4.672   0.461
  556    HE2  PHE  70           HE2      PHE  70   6.128   6.031   2.876
  557    HZ   PHE  70           HZ       PHE  70   3.998   4.783   2.655
  558    H    GLN  71           H        GLN  71   5.728   6.652  -4.895
  559    HA   GLN  71           HA       GLN  71   3.444   4.924  -4.657
  560   1HB   GLN  71          1HB       GLN  71   4.889   5.894  -7.147
  561   2HB   GLN  71          2HB       GLN  71   3.290   5.149  -7.127
  562   1HG   GLN  71          1HG       GLN  71   2.532   6.979  -5.576
  563   2HG   GLN  71          2HG       GLN  71   4.096   7.760  -5.818
  564   1HE2  GLN  71          2HE2      GLN  71   1.346   6.452  -7.762
  565   2HE2  GLN  71          1HE2      GLN  71   1.464   7.624  -8.984
  566    H    GLU  72           H        GLU  72   6.732   4.425  -5.879
  567    HA   GLU  72           HA       GLU  72   6.215   1.742  -6.860
  568   1HB   GLU  72          1HB       GLU  72   8.701   3.351  -6.264
  569   2HB   GLU  72          2HB       GLU  72   8.833   1.630  -6.623
  570   1HG   GLU  72          1HG       GLU  72   9.112   2.857  -8.693
  571   2HG   GLU  72          2HG       GLU  72   7.548   2.045  -8.747
  572    H    PHE  73           H        PHE  73   6.820   3.068  -3.735
  573    HA   PHE  73           HA       PHE  73   7.677   0.517  -2.523
  574   1HB   PHE  73          1HB       PHE  73   8.371   2.639  -1.472
  575   2HB   PHE  73          2HB       PHE  73   6.686   3.127  -1.315
  576    HD1  PHE  73           HD1      PHE  73   9.265   0.752  -0.123
  577    HD2  PHE  73           HD2      PHE  73   5.270   2.234   0.416
  578    HE1  PHE  73           HE1      PHE  73   9.130  -0.409   2.066
  579    HE2  PHE  73           HE2      PHE  73   5.135   1.076   2.605
  580    HZ   PHE  73           HZ       PHE  73   7.065  -0.245   3.430
  581    H    MET  74           H        MET  74   4.570   2.245  -2.788
  582    HA   MET  74           HA       MET  74   3.239   0.213  -1.193
  583   1HB   MET  74          1HB       MET  74   2.335   2.428  -3.019
  584   2HB   MET  74          2HB       MET  74   1.174   1.170  -2.595
  585   1HG   MET  74          1HG       MET  74   2.792   2.531  -0.447
  586   2HG   MET  74          2HG       MET  74   1.328   3.284  -1.076
  587   1HE   MET  74          1HE       MET  74   2.897   0.650   1.155
  588   2HE   MET  74          2HE       MET  74   2.164   2.050   1.935
  589   3HE   MET  74          3HE       MET  74   1.532   0.427   2.246
  590    H    ALA  75           H        ALA  75   3.371   0.674  -4.806
  591    HA   ALA  75           HA       ALA  75   1.968  -1.701  -5.412
  592   1HB   ALA  75          1HB       ALA  75   2.665   0.157  -6.996
  593   2HB   ALA  75          2HB       ALA  75   4.269  -0.575  -7.013
  594   3HB   ALA  75          3HB       ALA  75   2.879  -1.483  -7.608
  595    H    PHE  76           H        PHE  76   5.547  -1.333  -5.128
  596    HA   PHE  76           HA       PHE  76   5.970  -4.126  -5.654
  597   1HB   PHE  76          1HB       PHE  76   7.681  -1.945  -4.479
  598   2HB   PHE  76          2HB       PHE  76   8.234  -3.613  -4.365
  599    HD1  PHE  76           HD1      PHE  76   7.792  -4.982  -6.714
  600    HD2  PHE  76           HD2      PHE  76   8.505  -0.760  -6.331
  601    HE1  PHE  76           HE1      PHE  76   8.537  -4.889  -9.064
  602    HE2  PHE  76           HE2      PHE  76   9.258  -0.675  -8.686
  603    HZ   PHE  76           HZ       PHE  76   9.276  -2.741 -10.055
  604    H    VAL  77           H        VAL  77   5.354  -2.348  -2.683
  605    HA   VAL  77           HA       VAL  77   5.978  -4.553  -0.917
  606    HB   VAL  77           HB       VAL  77   4.279  -2.068  -0.596
  607   1HG1  VAL  77          1HG1      VAL  77   4.797  -4.329   1.346
  608   2HG1  VAL  77          2HG1      VAL  77   4.396  -2.702   1.896
  609   3HG1  VAL  77          3HG1      VAL  77   3.251  -3.605   0.905
  610   1HG2  VAL  77          1HG2      VAL  77   6.891  -2.094  -0.720
  611   2HG2  VAL  77          2HG2      VAL  77   6.120  -1.210   0.594
  612   3HG2  VAL  77          3HG2      VAL  77   6.803  -2.807   0.889
  613    H    SER  78           H        SER  78   3.107  -3.567  -2.716
  614    HA   SER  78           HA       SER  78   1.295  -5.402  -1.417
  615   1HB   SER  78          1HB       SER  78  -0.255  -4.811  -3.105
  616   2HB   SER  78          2HB       SER  78   0.730  -3.365  -2.908
  617    HG   SER  78           HG       SER  78   2.030  -4.233  -4.668
  618    H    MET  79           H        MET  79   2.982  -5.578  -4.595
  619    HA   MET  79           HA       MET  79   2.156  -8.123  -5.362
  620   1HB   MET  79          1HB       MET  79   4.839  -6.766  -5.704
  621   2HB   MET  79          2HB       MET  79   4.445  -8.304  -6.472
  622   1HG   MET  79          1HG       MET  79   2.558  -7.289  -7.636
  623   2HG   MET  79          2HG       MET  79   2.826  -5.762  -6.796
  624   1HE   MET  79          1HE       MET  79   4.512  -8.483  -9.009
  625   2HE   MET  79          2HE       MET  79   3.274  -7.620  -9.918
  626   3HE   MET  79          3HE       MET  79   4.963  -7.491 -10.402
  627    H    VAL  80           H        VAL  80   4.715  -7.315  -3.022
  628    HA   VAL  80           HA       VAL  80   5.524 -10.087  -2.716
  629    HB   VAL  80           HB       VAL  80   5.957  -7.703  -0.888
  630   1HG1  VAL  80          1HG1      VAL  80   7.093 -10.505  -0.928
  631   2HG1  VAL  80          2HG1      VAL  80   7.912  -9.170  -0.119
  632   3HG1  VAL  80          3HG1      VAL  80   6.307  -9.672   0.412
  633   1HG2  VAL  80          1HG2      VAL  80   6.876  -7.644  -3.285
  634   2HG2  VAL  80          2HG2      VAL  80   8.054  -7.431  -1.991
  635   3HG2  VAL  80          3HG2      VAL  80   7.911  -8.989  -2.806
  636    H    THR  81           H        THR  81   3.801  -7.842  -0.509
  637    HA   THR  81           HA       THR  81   2.977  -9.809   1.366
  638    HB   THR  81           HB       THR  81   1.445  -7.313   0.563
  639    HG1  THR  81           HG1      THR  81   3.889  -7.517   1.471
  640   1HG2  THR  81          1HG2      THR  81   1.489  -9.074   3.015
  641   2HG2  THR  81          2HG2      THR  81   0.903  -7.411   3.076
  642   3HG2  THR  81          3HG2      THR  81   0.102  -8.591   2.039
  643    H    THR  82           H        THR  82   1.522  -8.673  -1.645
  644    HA   THR  82           HA       THR  82  -0.863 -10.308  -1.394
  645    HB   THR  82           HB       THR  82   0.264  -9.204  -3.972
  646    HG1  THR  82           HG1      THR  82  -1.550  -7.685  -2.582
  647   1HG2  THR  82          1HG2      THR  82  -1.810 -10.744  -3.829
  648   2HG2  THR  82          2HG2      THR  82  -2.611  -9.366  -3.073
  649   3HG2  THR  82          3HG2      THR  82  -1.979  -9.228  -4.712
  650    H    ALA  83           H        ALA  83   2.398 -10.882  -2.433
  651    HA   ALA  83           HA       ALA  83   2.104 -12.925  -4.336
  652   1HB   ALA  83          1HB       ALA  83   4.288 -11.979  -3.433
  653   2HB   ALA  83          2HB       ALA  83   4.070 -13.026  -2.031
  654   3HB   ALA  83          3HB       ALA  83   4.265 -13.730  -3.635
  655    H    CYS  84           H        CYS  84   1.995 -13.170  -0.785
  656    HA   CYS  84           HA       CYS  84   1.364 -16.015  -0.847
  657   1HB   CYS  84          1HB       CYS  84   2.476 -14.922   1.099
  658   2HB   CYS  84          2HB       CYS  84   0.998 -14.012   1.404
  659    HG   CYS  84           HG       CYS  84   0.019 -16.007   2.493
  660    H    HIS  85           H        HIS  85  -0.402 -15.070  -2.587
  661    HA   HIS  85           HA       HIS  85  -2.817 -13.921  -1.830
  662   1HB   HIS  85          1HB       HIS  85  -3.876 -15.245  -3.618
  663   2HB   HIS  85          2HB       HIS  85  -2.302 -14.644  -4.142
  664    HD1  HIS  85           HD1      HIS  85  -4.162 -17.590  -4.404
  665    HD2  HIS  85           HD2      HIS  85  -0.237 -16.852  -3.209
  666    HE1  HIS  85           HE1      HIS  85  -2.915 -19.781  -4.650
  667    H    GLU  86           H        GLU  86  -4.965 -15.131  -1.488
  668    HA   GLU  86           HA       GLU  86  -6.275 -16.493  -0.104
  669   1HB   GLU  86          1HB       GLU  86  -4.963 -18.212  -1.584
  670   2HB   GLU  86          2HB       GLU  86  -4.037 -18.522  -0.117
  671   1HG   GLU  86          1HG       GLU  86  -6.328 -18.817   1.042
  672   2HG   GLU  86          2HG       GLU  86  -6.993 -18.922  -0.587
  673    H    PHE  87           H        PHE  87  -4.034 -14.705   0.992
  674    HA   PHE  87           HA       PHE  87  -2.936 -15.947   3.319
  675   1HB   PHE  87          1HB       PHE  87  -2.773 -13.542   4.173
  676   2HB   PHE  87          2HB       PHE  87  -1.959 -13.883   2.649
  677    HD1  PHE  87           HD1      PHE  87  -3.025 -13.214   0.481
  678    HD2  PHE  87           HD2      PHE  87  -4.641 -12.050   4.287
  679    HE1  PHE  87           HE1      PHE  87  -4.375 -11.453  -0.629
  680    HE2  PHE  87           HE2      PHE  87  -5.988 -10.289   3.177
  681    HZ   PHE  87           HZ       PHE  87  -5.856  -9.991   0.719
  682    H    PHE  88           H        PHE  88  -6.112 -14.677   2.640
  683    HA   PHE  88           HA       PHE  88  -7.090 -14.139   5.239
  684   1HB   PHE  88          1HB       PHE  88  -8.759 -15.705   3.278
  685   2HB   PHE  88          2HB       PHE  88  -9.243 -14.386   4.345
  686    HD1  PHE  88           HD1      PHE  88  -8.410 -12.035   3.848
  687    HD2  PHE  88           HD2      PHE  88  -8.014 -15.285   1.068
  688    HE1  PHE  88           HE1      PHE  88  -8.048 -10.413   2.003
  689    HE2  PHE  88           HE2      PHE  88  -7.654 -13.666  -0.776
  690    HZ   PHE  88           HZ       PHE  88  -7.672 -11.230  -0.308
  691    H    GLU  89           H        GLU  89  -6.327 -17.206   3.731
  692    HA   GLU  89           HA       GLU  89  -7.514 -18.711   5.983
  693   1HB   GLU  89          1HB       GLU  89  -6.117 -19.552   3.432
  694   2HB   GLU  89          2HB       GLU  89  -6.628 -20.697   4.672
  695   1HG   GLU  89          1HG       GLU  89  -8.958 -19.784   4.468
  696   2HG   GLU  89          2HG       GLU  89  -8.405 -18.805   3.108
  697    H    HIS  90           H        HIS  90  -5.691 -17.231   7.172
  698    HA   HIS  90           HA       HIS  90  -2.983 -18.230   7.047
  699   1HB   HIS  90          1HB       HIS  90  -3.692 -15.976   7.965
  700   2HB   HIS  90          2HB       HIS  90  -4.286 -16.827   9.392
  701    HD1  HIS  90           HD1      HIS  90  -2.578 -17.578  11.108
  702    HD2  HIS  90           HD2      HIS  90  -0.802 -16.213   7.593
  703    HE1  HIS  90           HE1      HIS  90  -0.089 -17.464  11.561
  704    H    GLU  91           H        GLU  91  -4.852 -20.403   7.299
  705    HA   GLU  91           HA       GLU  91  -4.951 -21.344  10.031
  706   1HB   GLU  91          1HB       GLU  91  -5.316 -22.671   7.340
  707   2HB   GLU  91          2HB       GLU  91  -5.350 -23.610   8.833
  708   1HG   GLU  91          1HG       GLU  91  -7.626 -22.966   8.233
  709   2HG   GLU  91          2HG       GLU  91  -7.143 -22.108   9.697
  710   1H    MET   0          1H        MET   0  10.285  -7.220  14.698
  711   2H    MET   0          2H        MET   0   9.584  -8.664  14.149
  712   3H    MET   0          3H        MET   0   9.716  -7.334  13.101
  713    HA   MET   0           HA       MET   0   7.467  -7.437  13.801
  714   1HB   MET   0          1HB       MET   0   6.950  -7.316  16.257
  715   2HB   MET   0          2HB       MET   0   7.728  -8.824  15.779
  716   1HG   MET   0          1HG       MET   0   9.938  -7.796  16.451
  717   2HG   MET   0          2HG       MET   0   9.031  -6.436  17.114
  718   1HE   MET   0          1HE       MET   0  10.705  -7.192  18.832
  719   2HE   MET   0          2HE       MET   0   9.411  -6.735  19.937
  720   3HE   MET   0          3HE       MET   0  10.283  -8.244  20.190
  721    H    SER   1           H        SER   1   9.137  -5.404  12.887
  722    HA   SER   1           HA       SER   1   9.309  -3.164  14.649
  723   1HB   SER   1          1HB       SER   1   9.756  -1.846  12.684
  724   2HB   SER   1          2HB       SER   1  10.452  -3.433  12.367
  725    HG   SER   1           HG       SER   1   9.074  -3.677  10.801
  726    H    GLU   2           H        GLU   2   7.965  -1.099  14.282
  727    HA   GLU   2           HA       GLU   2   5.256  -1.616  14.915
  728   1HB   GLU   2          1HB       GLU   2   6.443   0.898  13.699
  729   2HB   GLU   2          2HB       GLU   2   4.895   0.791  14.538
  730   1HG   GLU   2          1HG       GLU   2   5.932   0.306  16.622
  731   2HG   GLU   2          2HG       GLU   2   7.478  -0.061  15.857
  732    H    LEU   3           H        LEU   3   6.816  -1.089  11.790
  733    HA   LEU   3           HA       LEU   3   4.424  -0.704  10.279
  734   1HB   LEU   3          1HB       LEU   3   7.032  -0.531   9.649
  735   2HB   LEU   3          2HB       LEU   3   6.739  -2.148   9.020
  736    HG   LEU   3           HG       LEU   3   5.099   0.308   8.298
  737   1HD1  LEU   3          1HD1      LEU   3   7.307  -1.133   6.804
  738   2HD1  LEU   3          2HD1      LEU   3   6.248   0.080   6.085
  739   3HD1  LEU   3          3HD1      LEU   3   7.342   0.528   7.395
  740   1HD2  LEU   3          1HD2      LEU   3   5.065  -2.591   7.437
  741   2HD2  LEU   3          2HD2      LEU   3   3.718  -1.588   7.975
  742   3HD2  LEU   3          3HD2      LEU   3   4.431  -1.323   6.387
  743    H    GLU   4           H        GLU   4   6.229  -3.695  11.101
  744    HA   GLU   4           HA       GLU   4   4.708  -5.514   9.599
  745   1HB   GLU   4          1HB       GLU   4   5.816  -5.880  12.403
  746   2HB   GLU   4          2HB       GLU   4   5.282  -7.190  11.348
  747   1HG   GLU   4          1HG       GLU   4   6.956  -6.299   9.632
  748   2HG   GLU   4          2HG       GLU   4   7.612  -5.307  10.935
  749    H    LYS   5           H        LYS   5   4.096  -4.283  12.874
  750    HA   LYS   5           HA       LYS   5   1.747  -5.625  13.554
  751   1HB   LYS   5          1HB       LYS   5   2.370  -2.699  14.024
  752   2HB   LYS   5          2HB       LYS   5   1.201  -3.664  14.923
  753   1HG   LYS   5          1HG       LYS   5   3.062  -5.213  15.575
  754   2HG   LYS   5          2HG       LYS   5   4.196  -4.107  14.798
  755   1HD   LYS   5          1HD       LYS   5   3.470  -2.293  16.300
  756   2HD   LYS   5          2HD       LYS   5   2.326  -3.388  17.074
  757   1HE   LYS   5          1HE       LYS   5   4.329  -3.289  18.442
  758   2HE   LYS   5          2HE       LYS   5   4.251  -4.878  17.681
  759   1HZ   LYS   5          1HZ       LYS   5   5.619  -3.630  15.838
  760   2HZ   LYS   5          2HZ       LYS   5   6.063  -2.643  17.144
  761   3HZ   LYS   5          3HZ       LYS   5   6.383  -4.312  17.194
  762    H    ALA   6           H        ALA   6   2.113  -2.708  11.560
  763    HA   ALA   6           HA       ALA   6  -0.749  -2.405  11.081
  764   1HB   ALA   6          1HB       ALA   6   1.761  -1.077  10.087
  765   2HB   ALA   6          2HB       ALA   6   0.234  -0.776   9.263
  766   3HB   ALA   6          3HB       ALA   6   0.410  -0.369  10.969
  767    H    MET   7           H        MET   7   1.877  -4.037   9.360
  768    HA   MET   7           HA       MET   7   0.475  -4.286   6.862
  769   1HB   MET   7          1HB       MET   7   2.731  -5.732   8.214
  770   2HB   MET   7          2HB       MET   7   1.938  -6.562   6.878
  771   1HG   MET   7          1HG       MET   7   2.735  -3.694   6.472
  772   2HG   MET   7          2HG       MET   7   3.997  -4.923   6.444
  773   1HE   MET   7          1HE       MET   7   2.501  -2.849   4.222
  774   2HE   MET   7          2HE       MET   7   1.467  -3.692   3.060
  775   3HE   MET   7          3HE       MET   7   0.898  -3.401   4.701
  776    H    VAL   8           H        VAL   8   0.638  -6.407   9.727
  777    HA   VAL   8           HA       VAL   8  -1.270  -8.312   8.711
  778    HB   VAL   8           HB       VAL   8  -0.726  -7.772  11.636
  779   1HG1  VAL   8          1HG1      VAL   8  -2.490  -9.419  11.007
  780   2HG1  VAL   8          2HG1      VAL   8  -1.288 -10.315  10.077
  781   3HG1  VAL   8          3HG1      VAL   8  -1.127 -10.180  11.828
  782   1HG2  VAL   8          1HG2      VAL   8   0.952  -9.366   9.669
  783   2HG2  VAL   8          2HG2      VAL   8   1.438  -7.861  10.449
  784   3HG2  VAL   8          3HG2      VAL   8   1.199  -9.317  11.414
  785    H    ALA   9           H        ALA   9  -1.553  -5.371  10.692
  786    HA   ALA   9           HA       ALA   9  -4.273  -5.668  11.462
  787   1HB   ALA   9          1HB       ALA   9  -2.649  -3.856  12.217
  788   2HB   ALA   9          2HB       ALA   9  -2.960  -3.054  10.677
  789   3HB   ALA   9          3HB       ALA   9  -4.274  -3.294  11.828
  790    H    LEU  10           H        LEU  10  -2.838  -4.133   8.575
  791    HA   LEU  10           HA       LEU  10  -5.102  -3.226   7.259
  792   1HB   LEU  10          1HB       LEU  10  -2.543  -4.470   6.314
  793   2HB   LEU  10          2HB       LEU  10  -3.807  -4.202   5.117
  794    HG   LEU  10           HG       LEU  10  -3.031  -1.971   7.002
  795   1HD1  LEU  10          1HD1      LEU  10  -1.544  -2.894   4.539
  796   2HD1  LEU  10          2HD1      LEU  10  -1.479  -1.217   5.085
  797   3HD1  LEU  10          3HD1      LEU  10  -0.891  -2.510   6.131
  798   1HD2  LEU  10          1HD2      LEU  10  -4.143  -2.115   4.176
  799   2HD2  LEU  10          2HD2      LEU  10  -5.002  -1.596   5.625
  800   3HD2  LEU  10          3HD2      LEU  10  -3.691  -0.614   4.981
  801    H    ILE  11           H        ILE  11  -3.905  -6.587   7.426
  802    HA   ILE  11           HA       ILE  11  -5.929  -7.708   5.718
  803    HB   ILE  11           HB       ILE  11  -4.392  -8.992   8.001
  804   1HG1  ILE  11          1HG1      ILE  11  -3.910  -9.113   5.007
  805   2HG1  ILE  11          2HG1      ILE  11  -3.031  -8.045   6.101
  806   1HG2  ILE  11          1HG2      ILE  11  -6.118 -10.134   5.789
  807   2HG2  ILE  11          2HG2      ILE  11  -4.978 -11.109   6.715
  808   3HG2  ILE  11          3HG2      ILE  11  -6.332 -10.329   7.528
  809   1HD1  ILE  11          1HD1      ILE  11  -2.375 -10.088   7.433
  810   2HD1  ILE  11          2HD1      ILE  11  -3.075 -11.073   6.149
  811   3HD1  ILE  11          3HD1      ILE  11  -1.693 -10.032   5.807
  812    H    ASP  12           H        ASP  12  -5.675  -7.152   9.200
  813    HA   ASP  12           HA       ASP  12  -7.950  -8.414  10.200
  814   1HB   ASP  12          1HB       ASP  12  -6.190  -7.008  11.430
  815   2HB   ASP  12          2HB       ASP  12  -7.190  -5.613  11.028
  816    H    VAL  13           H        VAL  13  -7.740  -5.072   8.927
  817    HA   VAL  13           HA       VAL  13 -10.635  -4.741   9.008
  818    HB   VAL  13           HB       VAL  13  -8.439  -3.048   7.764
  819   1HG1  VAL  13          1HG1      VAL  13 -11.411  -2.585   8.122
  820   2HG1  VAL  13          2HG1      VAL  13 -10.268  -1.267   7.866
  821   3HG1  VAL  13          3HG1      VAL  13 -10.477  -2.506   6.629
  822   1HG2  VAL  13          1HG2      VAL  13  -8.476  -3.355  10.288
  823   2HG2  VAL  13          2HG2      VAL  13  -8.635  -1.688   9.738
  824   3HG2  VAL  13          3HG2      VAL  13 -10.058  -2.574  10.284
  825    H    PHE  14           H        PHE  14  -8.343  -5.591   6.425
  826    HA   PHE  14           HA       PHE  14 -10.246  -5.148   4.340
  827   1HB   PHE  14          1HB       PHE  14  -7.834  -5.472   3.879
  828   2HB   PHE  14          2HB       PHE  14  -7.972  -7.158   4.384
  829    HD1  PHE  14           HD1      PHE  14  -9.333  -8.765   3.061
  830    HD2  PHE  14           HD2      PHE  14  -8.688  -4.725   1.746
  831    HE1  PHE  14           HE1      PHE  14 -10.096  -9.383   0.780
  832    HE2  PHE  14           HE2      PHE  14  -9.454  -5.344  -0.532
  833    HZ   PHE  14           HZ       PHE  14 -10.157  -7.673  -1.013
  834    H    HIS  15           H        HIS  15  -9.596  -7.895   6.455
  835    HA   HIS  15           HA       HIS  15 -11.465  -9.658   5.062
  836   1HB   HIS  15          1HB       HIS  15  -9.514 -10.554   6.302
  837   2HB   HIS  15          2HB       HIS  15 -10.197  -9.932   7.805
  838    HD1  HIS  15           HD1      HIS  15 -11.338 -12.195   4.936
  839    HD2  HIS  15           HD2      HIS  15 -11.786 -11.795   9.062
  840    HE1  HIS  15           HE1      HIS  15 -12.752 -14.155   5.697
  841    H    GLN  16           H        GLN  16 -11.560  -7.469   7.810
  842    HA   GLN  16           HA       GLN  16 -13.895  -8.353   9.098
  843   1HB   GLN  16          1HB       GLN  16 -12.295  -6.391   9.702
  844   2HB   GLN  16          2HB       GLN  16 -13.337  -5.413   8.671
  845   1HG   GLN  16          1HG       GLN  16 -14.353  -7.089  10.987
  846   2HG   GLN  16          2HG       GLN  16 -13.979  -5.370  11.106
  847   1HE2  GLN  16          2HE2      GLN  16 -16.652  -6.959  11.175
  848   2HE2  GLN  16          1HE2      GLN  16 -17.630  -6.129  10.063
  849    H    TYR  17           H        TYR  17 -13.617  -6.152   6.295
  850    HA   TYR  17           HA       TYR  17 -16.483  -5.845   6.032
  851   1HB   TYR  17          1HB       TYR  17 -14.130  -5.270   4.222
  852   2HB   TYR  17          2HB       TYR  17 -15.789  -5.032   3.677
  853    HD1  TYR  17           HD1      TYR  17 -13.623  -4.256   6.646
  854    HD2  TYR  17           HD2      TYR  17 -16.749  -2.921   4.017
  855    HE1  TYR  17           HE1      TYR  17 -13.679  -2.072   7.819
  856    HE2  TYR  17           HE2      TYR  17 -16.804  -0.739   5.190
  857    HH   TYR  17           HH       TYR  17 -14.767   0.578   6.717
  858    H    SER  18           H        SER  18 -14.035  -7.781   4.296
  859    HA   SER  18           HA       SER  18 -16.217  -9.316   2.971
  860   1HB   SER  18          1HB       SER  18 -13.215  -9.277   2.550
  861   2HB   SER  18          2HB       SER  18 -14.329 -10.307   1.656
  862    HG   SER  18           HG       SER  18 -14.061  -7.502   1.649
  863    H    GLY  19           H        GLY  19 -16.445 -10.033   5.505
  864   1HA   GLY  19          1HA       GLY  19 -14.864 -12.569   5.828
  865   2HA   GLY  19          2HA       GLY  19 -15.413 -11.590   7.193
  866    H    ARG  20           H        ARG  20 -17.879 -11.122   5.284
  867    HA   ARG  20           HA       ARG  20 -19.682 -13.055   6.523
  868   1HB   ARG  20          1HB       ARG  20 -20.139 -11.504   3.962
  869   2HB   ARG  20          2HB       ARG  20 -21.352 -12.117   5.085
  870   1HG   ARG  20          1HG       ARG  20 -20.470 -10.578   6.834
  871   2HG   ARG  20          2HG       ARG  20 -19.340  -9.920   5.649
  872   1HD   ARG  20          1HD       ARG  20 -21.300  -9.328   4.196
  873   2HD   ARG  20          2HD       ARG  20 -22.368  -9.842   5.502
  874    HE   ARG  20           HE       ARG  20 -21.267  -7.287   5.367
  875   1HH1  ARG  20          1HH1      ARG  20 -22.346  -9.517   7.617
  876   2HH1  ARG  20          2HH1      ARG  20 -21.614  -8.757   8.990
  877   1HH2  ARG  20          1HH2      ARG  20 -19.800  -6.487   7.097
  878   2HH2  ARG  20          2HH2      ARG  20 -20.171  -7.042   8.696
  879    H    GLU  21           H        GLU  21 -17.794 -13.106   3.532
  880    HA   GLU  21           HA       GLU  21 -18.521 -15.976   3.366
  881   1HB   GLU  21          1HB       GLU  21 -19.017 -13.988   1.130
  882   2HB   GLU  21          2HB       GLU  21 -18.981 -15.734   0.889
  883   1HG   GLU  21          1HG       GLU  21 -20.758 -15.898   2.710
  884   2HG   GLU  21          2HG       GLU  21 -20.909 -14.144   2.594
  885    H    GLY  22           H        GLY  22 -16.652 -13.314   1.869
  886   1HA   GLY  22          1HA       GLY  22 -14.509 -13.371   0.895
  887   2HA   GLY  22          2HA       GLY  22 -14.124 -14.442   2.232
  888    H    ASP  23           H        ASP  23 -16.640 -15.638   0.265
  889    HA   ASP  23           HA       ASP  23 -15.416 -18.051  -0.421
  890   1HB   ASP  23          1HB       ASP  23 -17.833 -17.490  -0.817
  891   2HB   ASP  23          2HB       ASP  23 -17.339 -16.532  -2.213
  892    H    LYS  24           H        LYS  24 -15.694 -15.230  -2.612
  893    HA   LYS  24           HA       LYS  24 -13.478 -16.287  -4.259
  894   1HB   LYS  24          1HB       LYS  24 -15.128 -13.743  -4.473
  895   2HB   LYS  24          2HB       LYS  24 -13.898 -14.241  -5.633
  896   1HG   LYS  24          1HG       LYS  24 -15.181 -16.355  -6.016
  897   2HG   LYS  24          2HG       LYS  24 -16.448 -15.736  -4.956
  898   1HD   LYS  24          1HD       LYS  24 -16.774 -13.803  -6.432
  899   2HD   LYS  24          2HD       LYS  24 -15.468 -14.362  -7.477
  900   1HE   LYS  24          1HE       LYS  24 -17.567 -15.045  -8.473
  901   2HE   LYS  24          2HE       LYS  24 -16.763 -16.485  -7.848
  902   1HZ   LYS  24          1HZ       LYS  24 -18.167 -15.729  -5.718
  903   2HZ   LYS  24          2HZ       LYS  24 -19.195 -15.179  -6.950
  904   3HZ   LYS  24          3HZ       LYS  24 -18.751 -16.819  -6.884
  905    H    HIS  25           H        HIS  25 -11.833 -14.428  -4.861
  906    HA   HIS  25           HA       HIS  25 -11.012 -12.951  -2.375
  907   1HB   HIS  25          1HB       HIS  25  -9.182 -14.268  -4.417
  908   2HB   HIS  25          2HB       HIS  25  -8.679 -13.416  -2.956
  909    HD1  HIS  25           HD1      HIS  25  -8.881 -16.714  -4.018
  910    HD2  HIS  25           HD2      HIS  25 -10.399 -14.792  -0.644
  911    HE1  HIS  25           HE1      HIS  25  -9.313 -18.521  -2.297
  912    H    LYS  26           H        LYS  26 -12.673 -11.867  -4.279
  913    HA   LYS  26           HA       LYS  26 -10.892  -9.906  -5.658
  914   1HB   LYS  26          1HB       LYS  26 -13.480 -10.997  -6.790
  915   2HB   LYS  26          2HB       LYS  26 -12.343  -9.911  -7.585
  916   1HG   LYS  26          1HG       LYS  26 -10.594 -11.729  -7.357
  917   2HG   LYS  26          2HG       LYS  26 -11.889 -12.808  -6.835
  918   1HD   LYS  26          1HD       LYS  26 -13.113 -12.188  -8.977
  919   2HD   LYS  26          2HD       LYS  26 -11.624 -11.404  -9.504
  920   1HE   LYS  26          1HE       LYS  26 -11.988 -14.330  -8.802
  921   2HE   LYS  26          2HE       LYS  26 -11.648 -13.658 -10.396
  922   1HZ   LYS  26          1HZ       LYS  26  -9.570 -12.718  -9.365
  923   2HZ   LYS  26          2HZ       LYS  26  -9.873 -13.722  -8.028
  924   3HZ   LYS  26          3HZ       LYS  26  -9.603 -14.402  -9.561
  925    H    LEU  27           H        LEU  27 -11.727  -7.780  -5.766
  926    HA   LEU  27           HA       LEU  27 -14.208  -7.235  -4.159
  927   1HB   LEU  27          1HB       LEU  27 -12.065  -6.693  -2.948
  928   2HB   LEU  27          2HB       LEU  27 -11.681  -5.563  -4.241
  929    HG   LEU  27           HG       LEU  27 -13.957  -4.462  -3.746
  930   1HD1  LEU  27          1HD1      LEU  27 -13.673  -6.295  -1.352
  931   2HD1  LEU  27          2HD1      LEU  27 -14.585  -4.791  -1.261
  932   3HD1  LEU  27          3HD1      LEU  27 -15.081  -6.052  -2.384
  933   1HD2  LEU  27          1HD2      LEU  27 -11.743  -3.514  -3.117
  934   2HD2  LEU  27          2HD2      LEU  27 -12.996  -3.119  -1.940
  935   3HD2  LEU  27          3HD2      LEU  27 -11.826  -4.391  -1.589
  936    H    LYS  28           H        LYS  28 -15.548  -5.581  -5.026
  937    HA   LYS  28           HA       LYS  28 -14.931  -4.852  -7.833
  938   1HB   LYS  28          1HB       LYS  28 -17.447  -4.534  -6.169
  939   2HB   LYS  28          2HB       LYS  28 -17.306  -4.041  -7.856
  940   1HG   LYS  28          1HG       LYS  28 -16.866  -6.319  -8.549
  941   2HG   LYS  28          2HG       LYS  28 -16.786  -6.859  -6.872
  942   1HD   LYS  28          1HD       LYS  28 -19.183  -6.030  -6.620
  943   2HD   LYS  28          2HD       LYS  28 -19.211  -5.853  -8.375
  944   1HE   LYS  28          1HE       LYS  28 -20.128  -8.044  -7.662
  945   2HE   LYS  28          2HE       LYS  28 -18.676  -8.234  -8.644
  946   1HZ   LYS  28          1HZ       LYS  28 -17.941  -7.958  -5.945
  947   2HZ   LYS  28          2HZ       LYS  28 -19.128  -9.167  -6.061
  948   3HZ   LYS  28          3HZ       LYS  28 -17.705  -9.287  -6.977
  949    H    LYS  29           H        LYS  29 -15.199  -2.607  -8.558
  950    HA   LYS  29           HA       LYS  29 -13.839  -0.674  -6.962
  951   1HB   LYS  29          1HB       LYS  29 -14.936   0.948  -8.683
  952   2HB   LYS  29          2HB       LYS  29 -13.805  -0.268  -9.272
  953   1HG   LYS  29          1HG       LYS  29 -15.469  -1.557 -10.263
  954   2HG   LYS  29          2HG       LYS  29 -16.708  -1.023  -9.136
  955   1HD   LYS  29          1HD       LYS  29 -16.716   1.211 -10.209
  956   2HD   LYS  29          2HD       LYS  29 -15.512   0.649 -11.365
  957   1HE   LYS  29          1HE       LYS  29 -17.506   0.318 -12.547
  958   2HE   LYS  29          2HE       LYS  29 -17.249  -1.273 -11.831
  959   1HZ   LYS  29          1HZ       LYS  29 -18.597   0.227  -9.939
  960   2HZ   LYS  29          2HZ       LYS  29 -19.376   0.546 -11.414
  961   3HZ   LYS  29          3HZ       LYS  29 -19.217  -1.052 -10.869
  962    H    SER  30           H        SER  30 -17.307  -1.215  -7.513
  963    HA   SER  30           HA       SER  30 -18.331   1.088  -6.246
  964   1HB   SER  30          1HB       SER  30 -20.404  -0.121  -6.058
  965   2HB   SER  30          2HB       SER  30 -19.636  -0.592  -7.572
  966    HG   SER  30           HG       SER  30 -19.365  -2.001  -5.122
  967    H    GLU  31           H        GLU  31 -17.423  -2.053  -4.836
  968    HA   GLU  31           HA       GLU  31 -18.346  -1.230  -2.211
  969   1HB   GLU  31          1HB       GLU  31 -16.537  -3.563  -2.949
  970   2HB   GLU  31          2HB       GLU  31 -17.353  -3.348  -1.400
  971   1HG   GLU  31          1HG       GLU  31 -19.533  -3.500  -2.468
  972   2HG   GLU  31          2HG       GLU  31 -18.785  -3.557  -4.065
  973    H    LEU  32           H        LEU  32 -15.222  -1.514  -3.858
  974    HA   LEU  32           HA       LEU  32 -13.514  -0.841  -1.695
  975   1HB   LEU  32          1HB       LEU  32 -13.036  -1.472  -4.251
  976   2HB   LEU  32          2HB       LEU  32 -12.975   0.277  -4.442
  977    HG   LEU  32           HG       LEU  32 -11.329  -1.315  -2.448
  978   1HD1  LEU  32          1HD1      LEU  32 -10.623  -0.058  -5.116
  979   2HD1  LEU  32          2HD1      LEU  32  -9.440  -0.682  -3.969
  980   3HD1  LEU  32          3HD1      LEU  32 -10.600  -1.777  -4.721
  981   1HD2  LEU  32          1HD2      LEU  32 -11.593   1.621  -3.098
  982   2HD2  LEU  32          2HD2      LEU  32 -11.512   0.834  -1.522
  983   3HD2  LEU  32          3HD2      LEU  32 -10.058   0.989  -2.502
  984    H    LYS  33           H        LYS  33 -15.300   1.322  -3.936
  985    HA   LYS  33           HA       LYS  33 -14.274   3.750  -3.034
  986   1HB   LYS  33          1HB       LYS  33 -15.957   3.512  -4.862
  987   2HB   LYS  33          2HB       LYS  33 -17.192   3.177  -3.648
  988   1HG   LYS  33          1HG       LYS  33 -16.986   5.365  -2.698
  989   2HG   LYS  33          2HG       LYS  33 -15.518   5.696  -3.619
  990   1HD   LYS  33          1HD       LYS  33 -16.712   5.830  -5.675
  991   2HD   LYS  33          2HD       LYS  33 -18.157   5.105  -4.970
  992   1HE   LYS  33          1HE       LYS  33 -18.372   7.573  -5.245
  993   2HE   LYS  33          2HE       LYS  33 -18.501   7.069  -3.560
  994   1HZ   LYS  33          1HZ       LYS  33 -15.919   7.460  -3.657
  995   2HZ   LYS  33          2HZ       LYS  33 -16.348   8.518  -4.910
  996   3HZ   LYS  33          3HZ       LYS  33 -16.996   8.737  -3.354
  997    H    GLU  34           H        GLU  34 -17.154   2.084  -1.750
  998    HA   GLU  34           HA       GLU  34 -17.707   3.765   0.400
  999   1HB   GLU  34          1HB       GLU  34 -19.025   1.713  -0.247
 1000   2HB   GLU  34          2HB       GLU  34 -17.806   0.737   0.573
 1001   1HG   GLU  34          1HG       GLU  34 -18.286   1.790   2.692
 1002   2HG   GLU  34          2HG       GLU  34 -19.346   2.970   1.920
 1003    H    LEU  35           H        LEU  35 -15.121   1.329   0.227
 1004    HA   LEU  35           HA       LEU  35 -14.384   1.562   3.023
 1005   1HB   LEU  35          1HB       LEU  35 -13.059   0.464   0.559
 1006   2HB   LEU  35          2HB       LEU  35 -12.070   0.737   1.984
 1007    HG   LEU  35           HG       LEU  35 -13.071  -1.597   1.747
 1008   1HD1  LEU  35          1HD1      LEU  35 -12.344  -0.386   3.958
 1009   2HD1  LEU  35          2HD1      LEU  35 -14.075  -0.331   4.289
 1010   3HD1  LEU  35          3HD1      LEU  35 -13.271  -1.879   4.054
 1011   1HD2  LEU  35          1HD2      LEU  35 -15.338  -0.549   1.006
 1012   2HD2  LEU  35          2HD2      LEU  35 -15.369  -1.965   2.051
 1013   3HD2  LEU  35          3HD2      LEU  35 -15.642  -0.363   2.730
 1014    H    ILE  36           H        ILE  36 -13.199   3.228   0.073
 1015    HA   ILE  36           HA       ILE  36 -11.139   4.753   1.264
 1016    HB   ILE  36           HB       ILE  36 -13.089   5.734  -0.832
 1017   1HG1  ILE  36          1HG1      ILE  36 -10.664   3.922  -1.061
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.325   3.532  -1.501
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.403   7.341   0.183
 1020   2HG2  ILE  36          2HG2      ILE  36 -10.133   6.303  -0.463
 1021   3HG2  ILE  36          3HG2      ILE  36 -11.250   7.118  -1.557
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.183   5.506  -3.141
 1023   2HD1  ILE  36          2HD1      ILE  36 -10.442   5.458  -2.866
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.264   4.060  -3.558
 1025    H    ASN  37           H        ASN  37 -14.647   5.254   1.268
 1026    HA   ASN  37           HA       ASN  37 -14.594   7.908   2.319
 1027   1HB   ASN  37          1HB       ASN  37 -16.551   6.738   1.224
 1028   2HB   ASN  37          2HB       ASN  37 -16.795   5.885   2.749
 1029   1HD2  ASN  37          2HD2      ASN  37 -17.449   8.823   1.072
 1030   2HD2  ASN  37          1HD2      ASN  37 -18.084   9.691   2.385
 1031    H    ASN  38           H        ASN  38 -14.632   4.743   3.965
 1032    HA   ASN  38           HA       ASN  38 -14.726   6.154   6.596
 1033   1HB   ASN  38          1HB       ASN  38 -15.081   3.239   5.849
 1034   2HB   ASN  38          2HB       ASN  38 -15.098   3.843   7.507
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.436   2.689   6.890
 1036   2HD2  ASN  38          1HD2      ASN  38 -18.640   3.820   6.500
 1037    H    GLU  39           H        GLU  39 -12.484   4.439   4.549
 1038    HA   GLU  39           HA       GLU  39 -10.612   4.043   6.851
 1039   1HB   GLU  39          1HB       GLU  39 -10.769   2.941   4.049
 1040   2HB   GLU  39          2HB       GLU  39  -9.248   2.886   4.937
 1041   1HG   GLU  39          1HG       GLU  39 -10.654   0.813   5.198
 1042   2HG   GLU  39          2HG       GLU  39 -10.262   1.604   6.724
 1043    H    LEU  40           H        LEU  40 -11.060   5.980   3.958
 1044    HA   LEU  40           HA       LEU  40  -8.406   7.304   4.476
 1045   1HB   LEU  40          1HB       LEU  40  -9.889   6.617   1.963
 1046   2HB   LEU  40          2HB       LEU  40  -8.967   8.118   1.968
 1047    HG   LEU  40           HG       LEU  40  -6.925   6.950   2.510
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.797   4.656   3.053
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.143   4.311   2.544
 1050   3HD1  LEU  40          3HD1      LEU  40  -7.435   5.240   4.009
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.909   6.892   0.115
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.605   5.764   0.483
 1053   3HD2  LEU  40          3HD2      LEU  40  -8.275   5.199   0.450
 1054    H    SER  41           H        SER  41 -11.114   7.806   5.696
 1055    HA   SER  41           HA       SER  41 -12.175  10.260   4.615
 1056   1HB   SER  41          1HB       SER  41 -13.598  10.240   6.449
 1057   2HB   SER  41          2HB       SER  41 -13.129   8.543   6.408
 1058    HG   SER  41           HG       SER  41 -12.022  10.622   7.994
 1059    H    HIS  42           H        HIS  42 -10.009   9.656   7.417
 1060    HA   HIS  42           HA       HIS  42  -9.577  12.339   8.138
 1061   1HB   HIS  42          1HB       HIS  42  -8.747  10.520   9.519
 1062   2HB   HIS  42          2HB       HIS  42  -7.659   9.991   8.236
 1063    HD1  HIS  42           HD1      HIS  42  -8.296  13.225  10.179
 1064    HD2  HIS  42           HD2      HIS  42  -5.133  11.042   8.565
 1065    HE1  HIS  42           HE1      HIS  42  -6.179  14.478  10.784
 1066    H    PHE  43           H        PHE  43  -7.922  10.416   5.634
 1067    HA   PHE  43           HA       PHE  43  -6.047  12.524   4.976
 1068   1HB   PHE  43          1HB       PHE  43  -6.938  10.013   3.545
 1069   2HB   PHE  43          2HB       PHE  43  -5.759  11.124   2.848
 1070    HD1  PHE  43           HD1      PHE  43  -6.439   8.820   5.669
 1071    HD2  PHE  43           HD2      PHE  43  -3.523  11.321   3.748
 1072    HE1  PHE  43           HE1      PHE  43  -4.656   7.812   7.064
 1073    HE2  PHE  43           HE2      PHE  43  -1.739  10.312   5.142
 1074    HZ   PHE  43           HZ       PHE  43  -2.305   8.559   6.802
 1075    H    LEU  44           H        LEU  44  -9.296  11.702   3.947
 1076    HA   LEU  44           HA       LEU  44  -9.490  13.093   1.524
 1077   1HB   LEU  44          1HB       LEU  44 -11.262  11.771   3.075
 1078   2HB   LEU  44          2HB       LEU  44 -11.744  13.411   3.481
 1079    HG   LEU  44           HG       LEU  44 -13.095  12.661   1.623
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.090  15.022   1.645
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.009  14.447   0.374
 1082   3HD1  LEU  44          3HD1      LEU  44 -12.753  14.449   0.116
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.102  11.013   0.886
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.336  11.547  -0.251
 1085   3HD2  LEU  44          3HD2      LEU  44 -10.760  12.331  -0.234
 1086    H    GLU  45           H        GLU  45  -9.136  14.352   4.757
 1087    HA   GLU  45           HA       GLU  45  -9.961  17.061   4.061
 1088   1HB   GLU  45          1HB       GLU  45 -10.060  16.055   6.389
 1089   2HB   GLU  45          2HB       GLU  45  -8.304  16.204   6.442
 1090   1HG   GLU  45          1HG       GLU  45  -9.190  18.181   7.476
 1091   2HG   GLU  45          2HG       GLU  45  -8.606  18.663   5.883
 1092    H    GLU  46           H        GLU  46  -6.878  15.341   4.395
 1093    HA   GLU  46           HA       GLU  46  -5.340  17.778   3.782
 1094   1HB   GLU  46          1HB       GLU  46  -4.420  14.898   4.030
 1095   2HB   GLU  46          2HB       GLU  46  -3.376  16.317   3.962
 1096   1HG   GLU  46          1HG       GLU  46  -4.606  17.168   6.025
 1097   2HG   GLU  46          2HG       GLU  46  -5.328  15.563   6.146
 1098    H    ILE  47           H        ILE  47  -6.871  17.671   1.659
 1099    HA   ILE  47           HA       ILE  47  -5.277  16.293  -0.492
 1100    HB   ILE  47           HB       ILE  47  -8.226  17.006  -0.508
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.831  15.139   1.008
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.560  14.528  -0.473
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.448  15.564  -2.491
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.208  15.603  -2.591
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.282  17.098  -2.734
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.032  14.183  -1.204
 1107   2HD1  ILE  47          2HD1      ILE  47  -5.755  14.203   0.535
 1108   3HD1  ILE  47          3HD1      ILE  47  -6.831  13.003  -0.169
 1109    H    LYS  48           H        LYS  48  -4.049  17.860  -1.435
 1110    HA   LYS  48           HA       LYS  48  -5.116  20.623  -1.648
 1111   1HB   LYS  48          1HB       LYS  48  -2.401  19.366  -2.076
 1112   2HB   LYS  48          2HB       LYS  48  -2.748  20.987  -2.676
 1113   1HG   LYS  48          1HG       LYS  48  -1.720  21.008  -0.406
 1114   2HG   LYS  48          2HG       LYS  48  -3.325  21.741  -0.430
 1115   1HD   LYS  48          1HD       LYS  48  -4.331  19.831   0.564
 1116   2HD   LYS  48          2HD       LYS  48  -2.915  18.826   0.252
 1117   1HE   LYS  48          1HE       LYS  48  -1.596  20.147   1.844
 1118   2HE   LYS  48          2HE       LYS  48  -2.976  21.209   2.127
 1119   1HZ   LYS  48          1HZ       LYS  48  -3.116  18.287   2.567
 1120   2HZ   LYS  48          2HZ       LYS  48  -2.614  19.361   3.784
 1121   3HZ   LYS  48          3HZ       LYS  48  -4.178  19.483   3.129
 1122    H    GLU  49           H        GLU  49  -3.751  18.093  -3.787
 1123    HA   GLU  49           HA       GLU  49  -4.636  19.541  -6.184
 1124   1HB   GLU  49          1HB       GLU  49  -3.652  16.684  -6.063
 1125   2HB   GLU  49          2HB       GLU  49  -3.582  17.804  -7.424
 1126   1HG   GLU  49          1HG       GLU  49  -2.072  19.271  -6.022
 1127   2HG   GLU  49          2HG       GLU  49  -2.010  17.962  -4.841
 1128    H    GLN  50           H        GLN  50  -6.953  19.452  -5.175
 1129    HA   GLN  50           HA       GLN  50  -8.513  17.188  -4.894
 1130   1HB   GLN  50          1HB       GLN  50  -9.417  19.653  -6.408
 1131   2HB   GLN  50          2HB       GLN  50 -10.430  18.534  -5.495
 1132   1HG   GLN  50          1HG       GLN  50  -9.158  19.145  -3.427
 1133   2HG   GLN  50          2HG       GLN  50  -8.286  20.356  -4.367
 1134   1HE2  GLN  50          2HE2      GLN  50 -10.725  21.003  -6.012
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.726  21.915  -4.989
 1136    H    GLU  51           H        GLU  51  -7.046  18.362  -7.811
 1137    HA   GLU  51           HA       GLU  51  -8.802  16.898  -9.622
 1138   1HB   GLU  51          1HB       GLU  51  -6.156  18.325  -9.953
 1139   2HB   GLU  51          2HB       GLU  51  -6.839  17.363 -11.265
 1140   1HG   GLU  51          1HG       GLU  51  -8.780  18.737 -11.400
 1141   2HG   GLU  51          2HG       GLU  51  -8.427  19.516  -9.857
 1142    H    VAL  52           H        VAL  52  -6.014  16.042  -7.716
 1143    HA   VAL  52           HA       VAL  52  -5.344  13.683  -9.329
 1144    HB   VAL  52           HB       VAL  52  -4.670  14.489  -6.476
 1145   1HG1  VAL  52          1HG1      VAL  52  -3.957  12.032  -8.086
 1146   2HG1  VAL  52          2HG1      VAL  52  -2.941  12.595  -6.758
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.610  12.116  -6.450
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.667  15.725  -8.499
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.524  15.049  -7.339
 1150   3HG2  VAL  52          3HG2      VAL  52  -2.831  14.215  -8.862
 1151    H    VAL  53           H        VAL  53  -7.101  14.258  -6.244
 1152    HA   VAL  53           HA       VAL  53  -7.925  11.531  -5.959
 1153    HB   VAL  53           HB       VAL  53  -9.218  14.095  -4.977
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.762  11.178  -4.393
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.208  12.453  -3.259
 1156   3HG1  VAL  53          3HG1      VAL  53 -10.910  12.427  -4.877
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.221  12.146  -3.802
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.039  13.887  -4.020
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.147  13.262  -2.798
 1160    H    ASP  54           H        ASP  54  -9.229  14.280  -7.722
 1161    HA   ASP  54           HA       ASP  54 -11.796  13.263  -8.332
 1162   1HB   ASP  54          1HB       ASP  54 -11.046  15.581  -8.826
 1163   2HB   ASP  54          2HB       ASP  54 -10.019  14.952 -10.115
 1164    H    LYS  55           H        LYS  55  -8.699  12.875 -10.088
 1165    HA   LYS  55           HA       LYS  55  -9.858  11.243 -12.163
 1166   1HB   LYS  55          1HB       LYS  55  -7.608  12.508 -12.237
 1167   2HB   LYS  55          2HB       LYS  55  -6.953  11.153 -11.317
 1168   1HG   LYS  55          1HG       LYS  55  -7.945   9.640 -13.138
 1169   2HG   LYS  55          2HG       LYS  55  -8.160  11.110 -14.087
 1170   1HD   LYS  55          1HD       LYS  55  -5.535  10.084 -12.962
 1171   2HD   LYS  55          2HD       LYS  55  -6.023  10.047 -14.656
 1172   1HE   LYS  55          1HE       LYS  55  -6.346  12.665 -14.278
 1173   2HE   LYS  55          2HE       LYS  55  -5.183  12.387 -12.979
 1174   1HZ   LYS  55          1HZ       LYS  55  -3.957  11.071 -14.857
 1175   2HZ   LYS  55          2HZ       LYS  55  -4.849  12.097 -15.875
 1176   3HZ   LYS  55          3HZ       LYS  55  -3.788  12.753 -14.722
 1177    H    VAL  56           H        VAL  56  -8.697  10.513  -8.942
 1178    HA   VAL  56           HA       VAL  56  -8.380   7.652  -9.327
 1179    HB   VAL  56           HB       VAL  56  -9.090   9.271  -6.863
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.313   6.375  -7.284
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.187   7.176  -5.720
 1182   3HG1  VAL  56          3HG1      VAL  56  -9.761   6.999  -6.494
 1183   1HG2  VAL  56          1HG2      VAL  56  -6.847   9.684  -8.051
 1184   2HG2  VAL  56          2HG2      VAL  56  -6.758   9.221  -6.352
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.432   8.028  -7.610
 1186    H    MET  57           H        MET  57 -11.029   9.575  -7.865
 1187    HA   MET  57           HA       MET  57 -12.883   7.485  -7.635
 1188   1HB   MET  57          1HB       MET  57 -13.318  10.430  -8.190
 1189   2HB   MET  57          2HB       MET  57 -14.623   9.312  -7.793
 1190   1HG   MET  57          1HG       MET  57 -12.184   9.582  -6.030
 1191   2HG   MET  57          2HG       MET  57 -13.585  10.635  -5.839
 1192   1HE   MET  57          1HE       MET  57 -13.423   9.916  -3.548
 1193   2HE   MET  57          2HE       MET  57 -15.179   9.908  -3.763
 1194   3HE   MET  57          3HE       MET  57 -14.391   8.602  -2.882
 1195    H    GLU  58           H        GLU  58 -11.890   9.239 -10.506
 1196    HA   GLU  58           HA       GLU  58 -14.117   8.114 -12.103
 1197   1HB   GLU  58          1HB       GLU  58 -11.802   9.967 -12.728
 1198   2HB   GLU  58          2HB       GLU  58 -12.757   9.233 -14.016
 1199   1HG   GLU  58          1HG       GLU  58 -13.978  10.816 -11.741
 1200   2HG   GLU  58          2HG       GLU  58 -13.549  11.527 -13.297
 1201    H    THR  59           H        THR  59 -10.666   7.529 -11.574
 1202    HA   THR  59           HA       THR  59 -10.522   5.579 -13.721
 1203    HB   THR  59           HB       THR  59  -8.793   5.591 -11.236
 1204    HG1  THR  59           HG1      THR  59  -7.991   6.943 -13.519
 1205   1HG2  THR  59          1HG2      THR  59  -8.699   3.721 -12.980
 1206   2HG2  THR  59          2HG2      THR  59  -8.073   4.933 -14.096
 1207   3HG2  THR  59          3HG2      THR  59  -7.173   4.534 -12.634
 1208    H    LEU  60           H        LEU  60 -11.165   5.324 -10.189
 1209    HA   LEU  60           HA       LEU  60 -11.469   2.466 -10.157
 1210   1HB   LEU  60          1HB       LEU  60 -12.940   4.591  -8.564
 1211   2HB   LEU  60          2HB       LEU  60 -12.875   2.875  -8.172
 1212    HG   LEU  60           HG       LEU  60 -10.440   4.674  -8.368
 1213   1HD1  LEU  60          1HD1      LEU  60 -12.043   3.727  -5.975
 1214   2HD1  LEU  60          2HD1      LEU  60 -10.439   4.451  -5.859
 1215   3HD1  LEU  60          3HD1      LEU  60 -11.788   5.394  -6.491
 1216   1HD2  LEU  60          1HD2      LEU  60 -10.894   1.776  -7.639
 1217   2HD2  LEU  60          2HD2      LEU  60  -9.669   2.473  -8.697
 1218   3HD2  LEU  60          3HD2      LEU  60  -9.529   2.656  -6.952
 1219    H    ASP  61           H        ASP  61 -13.967   5.019 -10.454
 1220    HA   ASP  61           HA       ASP  61 -16.145   3.357 -11.022
 1221   1HB   ASP  61          1HB       ASP  61 -15.434   6.102 -12.080
 1222   2HB   ASP  61          2HB       ASP  61 -16.970   5.317 -12.450
 1223    H    GLU  62           H        GLU  62 -13.344   4.001 -12.947
 1224    HA   GLU  62           HA       GLU  62 -14.608   2.784 -15.370
 1225   1HB   GLU  62          1HB       GLU  62 -12.037   4.250 -14.917
 1226   2HB   GLU  62          2HB       GLU  62 -12.456   3.488 -16.443
 1227   1HG   GLU  62          1HG       GLU  62 -14.363   4.924 -16.739
 1228   2HG   GLU  62          2HG       GLU  62 -14.220   5.546 -15.095
 1229    H    ASP  63           H        ASP  63 -14.079   1.196 -13.196
 1230    HA   ASP  63           HA       ASP  63 -11.736  -0.266 -12.913
 1231   1HB   ASP  63          1HB       ASP  63 -13.183  -2.264 -12.533
 1232   2HB   ASP  63          2HB       ASP  63 -13.739  -0.836 -11.663
 1233    H    GLY  64           H        GLY  64 -14.068  -0.387 -15.549
 1234   1HA   GLY  64          1HA       GLY  64 -14.024  -1.436 -17.629
 1235   2HA   GLY  64          2HA       GLY  64 -12.299  -1.083 -17.566
 1236    H    ASP  65           H        ASP  65 -12.650  -3.069 -14.981
 1237    HA   ASP  65           HA       ASP  65 -12.050  -5.496 -16.626
 1238   1HB   ASP  65          1HB       ASP  65 -10.299  -4.699 -15.062
 1239   2HB   ASP  65          2HB       ASP  65 -11.412  -4.952 -13.718
 1240    H    GLY  66           H        GLY  66 -14.283  -4.438 -13.945
 1241   1HA   GLY  66          1HA       GLY  66 -16.432  -5.509 -13.727
 1242   2HA   GLY  66          2HA       GLY  66 -15.732  -6.998 -14.361
 1243    H    GLU  67           H        GLU  67 -13.291  -6.590 -12.643
 1244    HA   GLU  67           HA       GLU  67 -14.384  -6.851  -9.901
 1245   1HB   GLU  67          1HB       GLU  67 -12.813  -9.057 -11.277
 1246   2HB   GLU  67          2HB       GLU  67 -13.198  -9.024  -9.558
 1247   1HG   GLU  67          1HG       GLU  67 -15.639  -8.876 -10.196
 1248   2HG   GLU  67          2HG       GLU  67 -15.151  -9.170 -11.866
 1249    H    CYS  68           H        CYS  68 -12.952  -5.910  -8.457
 1250    HA   CYS  68           HA       CYS  68 -10.206  -5.272  -9.462
 1251   1HB   CYS  68          1HB       CYS  68 -11.404  -4.051  -6.981
 1252   2HB   CYS  68          2HB       CYS  68 -10.251  -3.357  -8.123
 1253    HG   CYS  68           HG       CYS  68 -12.248  -2.291  -9.136
 1254    H    ASP  69           H        ASP  69  -8.504  -6.348  -8.558
 1255    HA   ASP  69           HA       ASP  69  -9.001  -8.205  -6.331
 1256   1HB   ASP  69          1HB       ASP  69  -6.610  -8.857  -6.728
 1257   2HB   ASP  69          2HB       ASP  69  -7.628  -9.001  -8.161
 1258    H    PHE  70           H        PHE  70  -6.729  -8.255  -4.884
 1259    HA   PHE  70           HA       PHE  70  -6.960  -5.867  -3.227
 1260   1HB   PHE  70          1HB       PHE  70  -6.524  -8.267  -2.410
 1261   2HB   PHE  70          2HB       PHE  70  -4.881  -8.069  -3.012
 1262    HD1  PHE  70           HD1      PHE  70  -3.498  -6.086  -2.122
 1263    HD2  PHE  70           HD2      PHE  70  -7.128  -7.456  -0.276
 1264    HE1  PHE  70           HE1      PHE  70  -2.850  -4.965  -0.007
 1265    HE2  PHE  70           HE2      PHE  70  -6.479  -6.331   1.835
 1266    HZ   PHE  70           HZ       PHE  70  -4.343  -5.081   1.969
 1267    H    GLN  71           H        GLN  71  -4.809  -6.934  -5.767
 1268    HA   GLN  71           HA       GLN  71  -2.597  -5.206  -5.154
 1269   1HB   GLN  71          1HB       GLN  71  -3.613  -6.170  -7.849
 1270   2HB   GLN  71          2HB       GLN  71  -2.040  -5.425  -7.565
 1271   1HG   GLN  71          1HG       GLN  71  -1.545  -7.258  -5.916
 1272   2HG   GLN  71          2HG       GLN  71  -3.048  -8.039  -6.414
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.017  -6.725  -7.877
 1274   2HE2  GLN  71          1HE2      GLN  71   0.067  -7.895  -9.104
 1275    H    GLU  72           H        GLU  72  -5.641  -4.706  -6.898
 1276    HA   GLU  72           HA       GLU  72  -4.973  -2.020  -7.775
 1277   1HB   GLU  72          1HB       GLU  72  -7.521  -3.632  -7.598
 1278   2HB   GLU  72          2HB       GLU  72  -7.593  -1.911  -7.971
 1279   1HG   GLU  72          1HG       GLU  72  -7.528  -3.133 -10.060
 1280   2HG   GLU  72          2HG       GLU  72  -5.978  -2.319  -9.856
 1281    H    PHE  73           H        PHE  73  -6.080  -3.354  -4.794
 1282    HA   PHE  73           HA       PHE  73  -7.126  -0.806  -3.733
 1283   1HB   PHE  73          1HB       PHE  73  -7.982  -2.930  -2.815
 1284   2HB   PHE  73          2HB       PHE  73  -6.344  -3.418  -2.385
 1285    HD1  PHE  73           HD1      PHE  73  -9.087  -1.046  -1.627
 1286    HD2  PHE  73           HD2      PHE  73  -5.233  -2.528  -0.443
 1287    HE1  PHE  73           HE1      PHE  73  -9.313   0.110   0.557
 1288    HE2  PHE  73           HE2      PHE  73  -5.460  -1.375   1.740
 1289    HZ   PHE  73           HZ       PHE  73  -7.499  -0.056   2.241
 1290    H    MET  74           H        MET  74  -4.017  -2.531  -3.490
 1291    HA   MET  74           HA       MET  74  -2.967  -0.503  -1.693
 1292   1HB   MET  74          1HB       MET  74  -1.774  -2.713  -3.351
 1293   2HB   MET  74          2HB       MET  74  -0.699  -1.455  -2.740
 1294   1HG   MET  74          1HG       MET  74  -2.646  -2.821  -0.889
 1295   2HG   MET  74          2HG       MET  74  -1.098  -3.572  -1.271
 1296   1HE   MET  74          1HE       MET  74  -3.015  -0.944   0.678
 1297   2HE   MET  74          2HE       MET  74  -2.418  -2.346   1.564
 1298   3HE   MET  74          3HE       MET  74  -1.847  -0.723   1.978
 1299    H    ALA  75           H        ALA  75  -2.504  -0.955  -5.281
 1300    HA   ALA  75           HA       ALA  75  -1.023   1.421  -5.643
 1301   1HB   ALA  75          1HB       ALA  75  -1.449  -0.433  -7.324
 1302   2HB   ALA  75          2HB       ALA  75  -3.030   0.298  -7.602
 1303   3HB   ALA  75          3HB       ALA  75  -1.561   1.208  -7.959
 1304    H    PHE  76           H        PHE  76  -4.600   1.051  -5.951
 1305    HA   PHE  76           HA       PHE  76  -4.933   3.845  -6.532
 1306   1HB   PHE  76          1HB       PHE  76  -6.813   1.661  -5.659
 1307   2HB   PHE  76          2HB       PHE  76  -7.378   3.328  -5.633
 1308    HD1  PHE  76           HD1      PHE  76  -6.558   4.703  -7.875
 1309    HD2  PHE  76           HD2      PHE  76  -7.320   0.480  -7.623
 1310    HE1  PHE  76           HE1      PHE  76  -6.907   4.614 -10.316
 1311    HE2  PHE  76           HE2      PHE  76  -7.677   0.399 -10.070
 1312    HZ   PHE  76           HZ       PHE  76  -7.472   2.468 -11.420
 1313    H    VAL  77           H        VAL  77  -4.811   2.061  -3.505
 1314    HA   VAL  77           HA       VAL  77  -5.718   4.262  -1.860
 1315    HB   VAL  77           HB       VAL  77  -4.093   1.777  -1.270
 1316   1HG1  VAL  77          1HG1      VAL  77  -4.924   4.033   0.565
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.617   2.405   1.170
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.326   3.311   0.382
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.649   1.802  -1.821
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.103   0.915  -0.400
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.826   2.512  -0.217
 1322    H    SER  78           H        SER  78  -2.591   3.281  -3.167
 1323    HA   SER  78           HA       SER  78  -1.018   5.114  -1.584
 1324   1HB   SER  78          1HB       SER  78   0.789   4.528  -2.997
 1325   2HB   SER  78          2HB       SER  78  -0.214   3.080  -2.967
 1326    HG   SER  78           HG       SER  78  -1.209   3.952  -4.915
 1327    H    MET  79           H        MET  79  -2.161   5.296  -4.995
 1328    HA   MET  79           HA       MET  79  -1.222   7.844  -5.611
 1329   1HB   MET  79          1HB       MET  79  -3.812   6.486  -6.391
 1330   2HB   MET  79          2HB       MET  79  -3.299   8.026  -7.081
 1331   1HG   MET  79          1HG       MET  79  -1.246   7.014  -7.923
 1332   2HG   MET  79          2HG       MET  79  -1.646   5.485  -7.141
 1333   1HE   MET  79          1HE       MET  79  -2.949   8.210  -9.594
 1334   2HE   MET  79          2HE       MET  79  -1.578   7.350 -10.290
 1335   3HE   MET  79          3HE       MET  79  -3.164   7.222 -11.045
 1336    H    VAL  80           H        VAL  80  -4.130   7.030  -3.724
 1337    HA   VAL  80           HA       VAL  80  -4.980   9.801  -3.548
 1338    HB   VAL  80           HB       VAL  80  -5.705   7.411  -1.822
 1339   1HG1  VAL  80          1HG1      VAL  80  -6.822  10.214  -2.042
 1340   2HG1  VAL  80          2HG1      VAL  80  -7.761   8.876  -1.380
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.266   9.377  -0.592
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.218   7.357  -4.337
 1343   2HG2  VAL  80          2HG2      VAL  80  -7.593   7.141  -3.254
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.320   8.701  -4.032
 1345    H    THR  81           H        THR  81  -3.641   7.551  -1.094
 1346    HA   THR  81           HA       THR  81  -3.137   9.514   0.894
 1347    HB   THR  81           HB       THR  81  -1.491   7.021   0.348
 1348    HG1  THR  81           HG1      THR  81  -4.052   7.221   0.844
 1349   1HG2  THR  81          1HG2      THR  81  -1.939   8.776   2.764
 1350   2HG2  THR  81          2HG2      THR  81  -1.370   7.113   2.916
 1351   3HG2  THR  81          3HG2      THR  81  -0.410   8.296   2.027
 1352    H    THR  82           H        THR  82  -1.207   8.386  -1.839
 1353    HA   THR  82           HA       THR  82   1.103  10.022  -1.197
 1354    HB   THR  82           HB       THR  82   0.415   8.923  -3.927
 1355    HG1  THR  82           HG1      THR  82   1.978   7.402  -2.262
 1356   1HG2  THR  82          1HG2      THR  82   2.436  10.463  -3.443
 1357   2HG2  THR  82          2HG2      THR  82   3.103   9.084  -2.569
 1358   3HG2  THR  82          3HG2      THR  82   2.750   8.949  -4.291
 1359    H    ALA  83           H        ALA  83  -1.944  10.596  -2.755
 1360    HA   ALA  83           HA       ALA  83  -1.344  12.643  -4.581
 1361   1HB   ALA  83          1HB       ALA  83  -3.645  11.695  -4.049
 1362   2HB   ALA  83          2HB       ALA  83  -3.661  12.738  -2.628
 1363   3HB   ALA  83          3HB       ALA  83  -3.591  13.446  -4.242
 1364    H    CYS  84           H        CYS  84  -1.818  12.880  -1.059
 1365    HA   CYS  84           HA       CYS  84  -1.188  15.726  -1.011
 1366   1HB   CYS  84          1HB       CYS  84  -2.603  14.629   0.724
 1367   2HB   CYS  84          2HB       CYS  84  -1.194  13.719   1.265
 1368    HG   CYS  84           HG       CYS  84  -0.409  15.711   2.504
 1369    H    HIS  85           H        HIS  85   0.840  14.786  -2.440
 1370    HA   HIS  85           HA       HIS  85   3.098  13.636  -1.300
 1371   1HB   HIS  85          1HB       HIS  85   4.436  14.965  -2.887
 1372   2HB   HIS  85          2HB       HIS  85   2.969  14.364  -3.663
 1373    HD1  HIS  85           HD1      HIS  85   4.845  17.312  -3.611
 1374    HD2  HIS  85           HD2      HIS  85   0.777  16.570  -3.077
 1375    HE1  HIS  85           HE1      HIS  85   3.652  19.503  -4.053
 1376    H    GLU  86           H        GLU  86   5.161  14.847  -0.608
 1377    HA   GLU  86           HA       GLU  86   6.225  16.206   0.975
 1378   1HB   GLU  86          1HB       GLU  86   5.172  17.928  -0.696
 1379   2HB   GLU  86          2HB       GLU  86   4.017  18.234   0.600
 1380   1HG   GLU  86          1HG       GLU  86   6.087  18.528   2.120
 1381   2HG   GLU  86          2HG       GLU  86   7.011  18.636   0.622
 1382    H    PHE  87           H        PHE  87   3.837  14.414   1.686
 1383    HA   PHE  87           HA       PHE  87   2.371  15.652   3.803
 1384   1HB   PHE  87          1HB       PHE  87   2.072  13.244   4.614
 1385   2HB   PHE  87          2HB       PHE  87   1.518  13.588   2.978
 1386    HD1  PHE  87           HD1      PHE  87   2.926  12.924   1.013
 1387    HD2  PHE  87           HD2      PHE  87   3.897  11.752   5.030
 1388    HE1  PHE  87           HE1      PHE  87   4.442  11.167   0.135
 1389    HE2  PHE  87           HE2      PHE  87   5.410   9.995   4.152
 1390    HZ   PHE  87           HZ       PHE  87   5.682   9.702   1.705
 1391    H    PHE  88           H        PHE  88   5.617  14.385   3.652
 1392    HA   PHE  88           HA       PHE  88   6.151  13.830   6.362
 1393   1HB   PHE  88          1HB       PHE  88   8.122  15.413   4.718
 1394   2HB   PHE  88          2HB       PHE  88   8.425  14.092   5.847
 1395    HD1  PHE  88           HD1      PHE  88   7.687  11.741   5.215
 1396    HD2  PHE  88           HD2      PHE  88   7.749  14.997   2.414
 1397    HE1  PHE  88           HE1      PHE  88   7.634  10.122   3.331
 1398    HE2  PHE  88           HE2      PHE  88   7.698  13.381   0.533
 1399    HZ   PHE  88           HZ       PHE  88   7.642  10.944   0.992
 1400    H    GLU  89           H        GLU  89   5.648  16.910   4.769
 1401    HA   GLU  89           HA       GLU  89   6.448  18.412   7.188
 1402   1HB   GLU  89          1HB       GLU  89   5.487  19.257   4.444
 1403   2HB   GLU  89          2HB       GLU  89   5.787  20.400   5.754
 1404   1HG   GLU  89          1HG       GLU  89   8.119  19.488   5.933
 1405   2HG   GLU  89          2HG       GLU  89   7.798  18.513   4.498
 1406    H    HIS  90           H        HIS  90   4.456  16.928   8.059
 1407    HA   HIS  90           HA       HIS  90   1.803  17.926   7.494
 1408   1HB   HIS  90          1HB       HIS  90   2.355  15.670   8.511
 1409   2HB   HIS  90          2HB       HIS  90   2.707  16.518  10.017
 1410    HD1  HIS  90           HD1      HIS  90   0.740  17.265  11.432
 1411    HD2  HIS  90           HD2      HIS  90  -0.435  15.906   7.670
 1412    HE1  HIS  90           HE1      HIS  90  -1.790  17.148  11.470
 1413    H    GLU  91           H        GLU  91   3.604  20.099   8.053
 1414    HA   GLU  91           HA       GLU  91   3.253  21.034  10.767
 1415   1HB   GLU  91          1HB       GLU  91   4.053  22.367   8.175
 1416   2HB   GLU  91          2HB       GLU  91   3.841  23.303   9.655
 1417   1HG   GLU  91          1HG       GLU  91   6.186  22.661   9.435
 1418   2HG   GLU  91          2HG       GLU  91   5.470  21.800  10.798
  Start of MODEL   12
    1   1H    MET   0          1H        MET   0 -11.177   6.930  11.214
    2   2H    MET   0          2H        MET   0 -12.520   7.563  12.039
    3   3H    MET   0          3H        MET   0 -11.164   8.542  11.741
    4    HA   MET   0           HA       MET   0  -9.839   7.401  13.282
    5   1HB   MET   0          1HB       MET   0 -12.643   7.577  14.427
    6   2HB   MET   0          2HB       MET   0 -11.141   7.593  15.351
    7   1HG   MET   0          1HG       MET   0 -11.718   9.880  15.153
    8   2HG   MET   0          2HG       MET   0 -10.497   9.639  13.904
    9   1HE   MET   0          1HE       MET   0 -11.237  11.818  13.079
   10   2HE   MET   0          2HE       MET   0 -12.689  12.159  12.128
   11   3HE   MET   0          3HE       MET   0 -12.773  12.119  13.887
   12    H    SER   1           H        SER   1 -10.644   5.298  11.510
   13    HA   SER   1           HA       SER   1 -11.729   3.161  13.257
   14   1HB   SER   1          1HB       SER   1 -12.070   1.925  11.313
   15   2HB   SER   1          2HB       SER   1 -12.174   3.561  10.669
   16    HG   SER   1           HG       SER   1  -9.761   2.079  10.814
   17    H    GLU   2           H        GLU   2 -10.485   1.007  13.204
   18    HA   GLU   2           HA       GLU   2  -7.933   1.351  14.386
   19   1HB   GLU   2          1HB       GLU   2  -9.428  -0.695  14.540
   20   2HB   GLU   2          2HB       GLU   2  -8.850  -1.143  12.935
   21   1HG   GLU   2          1HG       GLU   2  -7.447  -2.299  14.495
   22   2HG   GLU   2          2HG       GLU   2  -6.487  -0.959  13.868
   23    H    LEU   3           H        LEU   3  -8.828   0.686  11.015
   24    HA   LEU   3           HA       LEU   3  -6.199   0.183  10.040
   25   1HB   LEU   3          1HB       LEU   3  -8.332  -0.184   8.763
   26   2HB   LEU   3          2HB       LEU   3  -8.465   1.557   8.558
   27    HG   LEU   3           HG       LEU   3  -5.836   0.366   7.752
   28   1HD1  LEU   3          1HD1      LEU   3  -8.422  -0.249   6.317
   29   2HD1  LEU   3          2HD1      LEU   3  -6.869  -0.240   5.482
   30   3HD1  LEU   3          3HD1      LEU   3  -7.152  -1.369   6.807
   31   1HD2  LEU   3          1HD2      LEU   3  -7.749   2.366   6.491
   32   2HD2  LEU   3          2HD2      LEU   3  -6.284   2.748   7.395
   33   3HD2  LEU   3          3HD2      LEU   3  -6.170   1.939   5.835
   34    H    GLU   4           H        GLU   4  -7.996   3.210  10.511
   35    HA   GLU   4           HA       GLU   4  -6.178   4.977   9.272
   36   1HB   GLU   4          1HB       GLU   4  -8.428   5.600  10.176
   37   2HB   GLU   4          2HB       GLU   4  -7.765   5.488  11.806
   38   1HG   GLU   4          1HG       GLU   4  -6.146   7.245  11.309
   39   2HG   GLU   4          2HG       GLU   4  -6.705   7.319   9.636
   40    H    LYS   5           H        LYS   5  -6.291   3.838  12.638
   41    HA   LYS   5           HA       LYS   5  -4.130   5.181  13.774
   42   1HB   LYS   5          1HB       LYS   5  -4.723   2.233  14.126
   43   2HB   LYS   5          2HB       LYS   5  -3.882   3.279  15.266
   44   1HG   LYS   5          1HG       LYS   5  -6.740   3.744  14.360
   45   2HG   LYS   5          2HG       LYS   5  -6.313   2.861  15.823
   46   1HD   LYS   5          1HD       LYS   5  -4.938   4.966  16.459
   47   2HD   LYS   5          2HD       LYS   5  -5.864   5.782  15.199
   48   1HE   LYS   5          1HE       LYS   5  -6.986   4.362  17.629
   49   2HE   LYS   5          2HE       LYS   5  -6.996   6.099  17.326
   50   1HZ   LYS   5          1HZ       LYS   5  -8.184   5.305  15.135
   51   2HZ   LYS   5          2HZ       LYS   5  -8.616   3.989  16.114
   52   3HZ   LYS   5          3HZ       LYS   5  -9.053   5.566  16.572
   53    H    ALA   6           H        ALA   6  -4.098   2.281  11.748
   54    HA   ALA   6           HA       ALA   6  -1.191   2.006  11.814
   55   1HB   ALA   6          1HB       ALA   6  -3.494   0.591  10.517
   56   2HB   ALA   6          2HB       ALA   6  -1.886   0.341   9.845
   57   3HB   ALA   6          3HB       ALA   6  -2.212  -0.069  11.528
   58    H    MET   7           H        MET   7  -3.520   3.485   9.572
   59    HA   MET   7           HA       MET   7  -1.725   3.682   7.367
   60   1HB   MET   7          1HB       MET   7  -4.289   4.358   7.614
   61   2HB   MET   7          2HB       MET   7  -3.618   5.951   7.958
   62   1HG   MET   7          1HG       MET   7  -3.907   5.978   5.617
   63   2HG   MET   7          2HG       MET   7  -2.201   5.576   5.805
   64   1HE   MET   7          1HE       MET   7  -1.898   4.674   3.572
   65   2HE   MET   7          2HE       MET   7  -1.126   3.519   4.655
   66   3HE   MET   7          3HE       MET   7  -2.066   2.935   3.283
   67    H    VAL   8           H        VAL   8  -2.178   5.755  10.217
   68    HA   VAL   8           HA       VAL   8  -0.216   7.739   9.412
   69    HB   VAL   8           HB       VAL   8  -1.026   7.092  12.252
   70   1HG1  VAL   8          1HG1      VAL   8   0.807   8.740  11.835
   71   2HG1  VAL   8          2HG1      VAL   8  -0.312   9.691  10.857
   72   3HG1  VAL   8          3HG1      VAL   8  -0.611   9.477  12.582
   73   1HG2  VAL   8          1HG2      VAL   8  -2.537   8.556  10.077
   74   2HG2  VAL   8          2HG2      VAL   8  -3.120   7.269  11.129
   75   3HG2  VAL   8          3HG2      VAL   8  -2.827   8.876  11.787
   76    H    ALA   9           H        ALA   9  -0.113   4.727  11.270
   77    HA   ALA   9           HA       ALA   9   2.504   4.962  12.370
   78   1HB   ALA   9          1HB       ALA   9   0.812   3.207  12.936
   79   2HB   ALA   9          2HB       ALA   9   1.153   2.440  11.385
   80   3HB   ALA   9          3HB       ALA   9   2.419   2.560  12.608
   81    H    LEU  10           H        LEU  10   1.398   3.427   9.346
   82    HA   LEU  10           HA       LEU  10   3.811   2.502   8.305
   83   1HB   LEU  10          1HB       LEU  10   1.235   3.460   7.153
   84   2HB   LEU  10          2HB       LEU  10   2.582   3.341   6.026
   85    HG   LEU  10           HG       LEU  10   2.940   0.971   6.809
   86   1HD1  LEU  10          1HD1      LEU  10   1.704   1.364   9.007
   87   2HD1  LEU  10          2HD1      LEU  10   0.210   1.279   8.075
   88   3HD1  LEU  10          3HD1      LEU  10   1.282  -0.117   8.150
   89   1HD2  LEU  10          1HD2      LEU  10   0.231   1.705   5.660
   90   2HD2  LEU  10          2HD2      LEU  10   1.713   1.407   4.750
   91   3HD2  LEU  10          3HD2      LEU  10   0.928   0.086   5.615
   92    H    ILE  11           H        ILE  11   2.297   5.647   7.625
   93    HA   ILE  11           HA       ILE  11   4.374   6.783   6.111
   94    HB   ILE  11           HB       ILE  11   2.369   8.106   7.955
   95   1HG1  ILE  11          1HG1      ILE  11   2.358   7.907   4.936
   96   2HG1  ILE  11          2HG1      ILE  11   1.595   6.690   5.959
   97   1HG2  ILE  11          1HG2      ILE  11   4.312   9.242   5.940
   98   2HG2  ILE  11          2HG2      ILE  11   2.842  10.100   6.401
   99   3HG2  ILE  11          3HG2      ILE  11   4.068   9.734   7.615
  100   1HD1  ILE  11          1HD1      ILE  11   0.239   8.489   7.029
  101   2HD1  ILE  11          2HD1      ILE  11   0.947   9.652   5.908
  102   3HD1  ILE  11          3HD1      ILE  11  -0.072   8.348   5.299
  103    H    ASP  12           H        ASP  12   3.973   6.722   9.659
  104    HA   ASP  12           HA       ASP  12   6.142   8.537  10.078
  105   1HB   ASP  12          1HB       ASP  12   5.211   6.452  12.072
  106   2HB   ASP  12          2HB       ASP  12   5.960   8.010  12.418
  107    H    VAL  13           H        VAL  13   6.018   4.970   9.836
  108    HA   VAL  13           HA       VAL  13   8.796   4.699  10.667
  109    HB   VAL  13           HB       VAL  13   6.945   2.812   9.170
  110   1HG1  VAL  13          1HG1      VAL  13   9.784   2.449  10.161
  111   2HG1  VAL  13          2HG1      VAL  13   8.713   1.089   9.821
  112   3HG1  VAL  13          3HG1      VAL  13   9.172   2.195   8.526
  113   1HG2  VAL  13          1HG2      VAL  13   7.896   3.030  12.038
  114   2HG2  VAL  13          2HG2      VAL  13   6.238   3.115  11.445
  115   3HG2  VAL  13          3HG2      VAL  13   7.114   1.586  11.401
  116    H    PHE  14           H        PHE  14   7.196   5.139   7.542
  117    HA   PHE  14           HA       PHE  14   9.528   4.625   5.952
  118   1HB   PHE  14          1HB       PHE  14   7.270   4.860   4.955
  119   2HB   PHE  14          2HB       PHE  14   7.256   6.566   5.404
  120    HD1  PHE  14           HD1      PHE  14   8.941   8.136   4.401
  121    HD2  PHE  14           HD2      PHE  14   8.484   4.087   3.039
  122    HE1  PHE  14           HE1      PHE  14  10.176   8.696   2.321
  123    HE2  PHE  14           HE2      PHE  14   9.719   4.647   0.962
  124    HZ   PHE  14           HZ       PHE  14  10.563   6.950   0.603
  125    H    HIS  15           H        HIS  15   8.388   7.425   7.747
  126    HA   HIS  15           HA       HIS  15  10.409   9.237   6.708
  127   1HB   HIS  15          1HB       HIS  15   8.178   9.907   7.745
  128   2HB   HIS  15          2HB       HIS  15   8.885   9.504   9.309
  129    HD1  HIS  15           HD1      HIS  15   8.661  12.201   6.863
  130    HD2  HIS  15           HD2      HIS  15  11.347  11.098   9.854
  131    HE1  HIS  15           HE1      HIS  15  10.093  14.238   7.327
  132    H    GLN  16           H        GLN  16  10.170   6.985   9.386
  133    HA   GLN  16           HA       GLN  16  12.250   7.912  11.043
  134   1HB   GLN  16          1HB       GLN  16  10.762   6.042  11.654
  135   2HB   GLN  16          2HB       GLN  16  11.518   5.035  10.419
  136   1HG   GLN  16          1HG       GLN  16  13.589   4.976  11.568
  137   2HG   GLN  16          2HG       GLN  16  13.155   6.342  12.597
  138   1HE2  GLN  16          2HE2      GLN  16  13.043   5.450  14.681
  139   2HE2  GLN  16          1HE2      GLN  16  12.130   4.078  15.090
  140    H    TYR  17           H        TYR  17  12.467   5.782   8.183
  141    HA   TYR  17           HA       TYR  17  15.333   5.472   8.397
  142   1HB   TYR  17          1HB       TYR  17  13.334   4.991   6.179
  143   2HB   TYR  17          2HB       TYR  17  15.063   4.745   5.935
  144    HD1  TYR  17           HD1      TYR  17  12.303   3.849   8.310
  145    HD2  TYR  17           HD2      TYR  17  16.012   2.670   6.494
  146    HE1  TYR  17           HE1      TYR  17  12.132   1.629   9.401
  147    HE2  TYR  17           HE2      TYR  17  15.841   0.450   7.586
  148    HH   TYR  17           HH       TYR  17  14.649  -0.453   9.736
  149    H    SER  18           H        SER  18  13.232   7.529   6.367
  150    HA   SER  18           HA       SER  18  15.633   9.055   5.478
  151   1HB   SER  18          1HB       SER  18  14.189   8.488   3.659
  152   2HB   SER  18          2HB       SER  18  12.754   8.984   4.551
  153    HG   SER  18           HG       SER  18  13.112  10.774   3.470
  154    H    GLY  19           H        GLY  19  15.467   9.683   8.038
  155   1HA   GLY  19          1HA       GLY  19  13.903  12.242   8.185
  156   2HA   GLY  19          2HA       GLY  19  14.221  11.224   9.594
  157    H    ARG  20           H        ARG  20  16.932  10.708   8.108
  158    HA   ARG  20           HA       ARG  20  18.566  12.569   9.636
  159   1HB   ARG  20          1HB       ARG  20  19.259  10.267   8.722
  160   2HB   ARG  20          2HB       ARG  20  19.391  11.055   7.149
  161   1HG   ARG  20          1HG       ARG  20  20.997  12.672   8.085
  162   2HG   ARG  20          2HG       ARG  20  20.864  11.895   9.663
  163   1HD   ARG  20          1HD       ARG  20  21.874   9.889   8.879
  164   2HD   ARG  20          2HD       ARG  20  21.682  10.362   7.190
  165    HE   ARG  20           HE       ARG  20  23.801  11.344   7.426
  166   1HH1  ARG  20          1HH1      ARG  20  23.356  10.375  10.478
  167   2HH1  ARG  20          2HH1      ARG  20  23.964  11.791  11.268
  168   1HH2  ARG  20          1HH2      ARG  20  23.996  13.711   8.380
  169   2HH2  ARG  20          2HH2      ARG  20  24.327  13.680  10.080
  170    H    GLU  21           H        GLU  21  17.156  12.722   6.401
  171    HA   GLU  21           HA       GLU  21  17.973  15.565   6.400
  172   1HB   GLU  21          1HB       GLU  21  18.743  13.628   4.194
  173   2HB   GLU  21          2HB       GLU  21  18.840  15.384   4.047
  174   1HG   GLU  21          1HG       GLU  21  20.298  15.357   6.134
  175   2HG   GLU  21          2HG       GLU  21  20.369  13.603   5.957
  176    H    GLY  22           H        GLY  22  16.307  12.978   4.571
  177   1HA   GLY  22          1HA       GLY  22  14.336  13.098   3.286
  178   2HA   GLY  22          2HA       GLY  22  13.777  14.173   4.560
  179    H    ASP  23           H        ASP  23  16.597  15.339   3.060
  180    HA   ASP  23           HA       ASP  23  15.501  17.760   2.181
  181   1HB   ASP  23          1HB       ASP  23  17.865  16.176   1.151
  182   2HB   ASP  23          2HB       ASP  23  17.449  17.757   0.488
  183    H    LYS  24           H        LYS  24  16.119  14.861   0.174
  184    HA   LYS  24           HA       LYS  24  14.314  15.939  -1.918
  185   1HB   LYS  24          1HB       LYS  24  15.763  13.274  -1.918
  186   2HB   LYS  24          2HB       LYS  24  15.124  14.152  -3.307
  187   1HG   LYS  24          1HG       LYS  24  16.761  15.945  -2.959
  188   2HG   LYS  24          2HG       LYS  24  17.379  15.124  -1.525
  189   1HD   LYS  24          1HD       LYS  24  17.848  13.122  -3.040
  190   2HD   LYS  24          2HD       LYS  24  17.543  14.204  -4.399
  191   1HE   LYS  24          1HE       LYS  24  19.305  15.730  -3.576
  192   2HE   LYS  24          2HE       LYS  24  19.619  14.634  -2.231
  193   1HZ   LYS  24          1HZ       LYS  24  19.660  13.141  -4.590
  194   2HZ   LYS  24          2HZ       LYS  24  20.628  14.514  -4.842
  195   3HZ   LYS  24          3HZ       LYS  24  20.953  13.477  -3.540
  196    H    HIS  25           H        HIS  25  12.857  14.010  -2.855
  197    HA   HIS  25           HA       HIS  25  11.541  12.563  -0.578
  198   1HB   HIS  25          1HB       HIS  25   9.370  13.071  -1.560
  199   2HB   HIS  25          2HB       HIS  25  10.239  14.585  -1.316
  200    HD1  HIS  25           HD1      HIS  25   8.999  12.283  -3.999
  201    HD2  HIS  25           HD2      HIS  25  11.112  15.867  -3.718
  202    HE1  HIS  25           HE1      HIS  25   9.085  13.250  -6.339
  203    H    LYS  26           H        LYS  26  13.503  11.403  -2.130
  204    HA   LYS  26           HA       LYS  26  11.935   9.477  -3.790
  205   1HB   LYS  26          1HB       LYS  26  14.668  10.586  -4.487
  206   2HB   LYS  26          2HB       LYS  26  13.750   9.407  -5.424
  207   1HG   LYS  26          1HG       LYS  26  11.931  11.089  -5.699
  208   2HG   LYS  26          2HG       LYS  26  12.929  12.269  -4.850
  209   1HD   LYS  26          1HD       LYS  26  14.637  12.151  -6.565
  210   2HD   LYS  26          2HD       LYS  26  13.798  10.822  -7.367
  211   1HE   LYS  26          1HE       LYS  26  12.627  13.591  -6.978
  212   2HE   LYS  26          2HE       LYS  26  13.396  13.037  -8.465
  213   1HZ   LYS  26          1HZ       LYS  26  11.490  11.144  -7.590
  214   2HZ   LYS  26          2HZ       LYS  26  10.762  12.672  -7.695
  215   3HZ   LYS  26          3HZ       LYS  26  11.542  12.009  -9.051
  216    H    LEU  27           H        LEU  27  12.799   7.334  -3.811
  217    HA   LEU  27           HA       LEU  27  14.923   6.772  -1.761
  218   1HB   LEU  27          1HB       LEU  27  12.522   6.215  -1.057
  219   2HB   LEU  27          2HB       LEU  27  12.529   5.012  -2.342
  220    HG   LEU  27           HG       LEU  27  14.753   4.181  -1.222
  221   1HD1  LEU  27          1HD1      LEU  27  13.468   5.795   1.004
  222   2HD1  LEU  27          2HD1      LEU  27  14.639   4.511   1.290
  223   3HD1  LEU  27          3HD1      LEU  27  15.111   5.945   0.384
  224   1HD2  LEU  27          1HD2      LEU  27  12.028   3.793   0.054
  225   2HD2  LEU  27          2HD2      LEU  27  12.706   2.856  -1.278
  226   3HD2  LEU  27          3HD2      LEU  27  13.421   2.747   0.331
  227    H    LYS  28           H        LYS  28  16.418   5.161  -2.394
  228    HA   LYS  28           HA       LYS  28  16.298   4.442  -5.271
  229   1HB   LYS  28          1HB       LYS  28  18.514   4.247  -3.210
  230   2HB   LYS  28          2HB       LYS  28  18.674   3.689  -4.875
  231   1HG   LYS  28          1HG       LYS  28  18.077   5.987  -5.657
  232   2HG   LYS  28          2HG       LYS  28  18.072   6.520  -3.975
  233   1HD   LYS  28          1HD       LYS  28  20.437   5.773  -3.760
  234   2HD   LYS  28          2HD       LYS  28  20.432   5.343  -5.471
  235   1HE   LYS  28          1HE       LYS  28  20.043   8.105  -4.287
  236   2HE   LYS  28          2HE       LYS  28  21.400   7.550  -5.268
  237   1HZ   LYS  28          1HZ       LYS  28  19.151   6.981  -6.740
  238   2HZ   LYS  28          2HZ       LYS  28  18.863   8.527  -6.098
  239   3HZ   LYS  28          3HZ       LYS  28  20.258   8.235  -7.023
  240    H    LYS  29           H        LYS  29  16.703   2.228  -5.947
  241    HA   LYS  29           HA       LYS  29  15.198   0.245  -4.547
  242   1HB   LYS  29          1HB       LYS  29  16.021  -1.311  -6.181
  243   2HB   LYS  29          2HB       LYS  29  15.689   0.215  -6.985
  244   1HG   LYS  29          1HG       LYS  29  18.450  -0.700  -6.096
  245   2HG   LYS  29          2HG       LYS  29  17.821  -0.827  -7.729
  246   1HD   LYS  29          1HD       LYS  29  17.400   1.736  -7.542
  247   2HD   LYS  29          2HD       LYS  29  18.526   1.668  -6.189
  248   1HE   LYS  29          1HE       LYS  29  19.123   0.664  -8.983
  249   2HE   LYS  29          2HE       LYS  29  19.685   2.196  -8.313
  250   1HZ   LYS  29          1HZ       LYS  29  20.210  -0.303  -6.858
  251   2HZ   LYS  29          2HZ       LYS  29  21.187   0.108  -8.186
  252   3HZ   LYS  29          3HZ       LYS  29  21.084   1.150  -6.848
  253    H    SER  30           H        SER  30  18.667   0.963  -4.594
  254    HA   SER  30           HA       SER  30  19.593  -1.331  -3.217
  255   1HB   SER  30          1HB       SER  30  21.086   0.293  -4.320
  256   2HB   SER  30          2HB       SER  30  20.679   1.497  -3.101
  257    HG   SER  30           HG       SER  30  21.362  -0.531  -1.703
  258    H    GLU  31           H        GLU  31  18.400   1.773  -1.920
  259    HA   GLU  31           HA       GLU  31  18.917   0.883   0.806
  260   1HB   GLU  31          1HB       GLU  31  18.976   3.302   0.234
  261   2HB   GLU  31          2HB       GLU  31  17.256   3.246  -0.151
  262   1HG   GLU  31          1HG       GLU  31  16.681   2.719   2.127
  263   2HG   GLU  31          2HG       GLU  31  18.375   2.474   2.555
  264    H    LEU  32           H        LEU  32  16.202   1.014  -1.413
  265    HA   LEU  32           HA       LEU  32  14.121   0.369   0.449
  266   1HB   LEU  32          1HB       LEU  32  14.035   1.104  -2.099
  267   2HB   LEU  32          2HB       LEU  32  14.085  -0.628  -2.402
  268    HG   LEU  32           HG       LEU  32  12.064   0.722  -0.580
  269   1HD1  LEU  32          1HD1      LEU  32  11.827   1.431  -2.948
  270   2HD1  LEU  32          2HD1      LEU  32  11.734  -0.263  -3.430
  271   3HD1  LEU  32          3HD1      LEU  32  10.471   0.436  -2.418
  272   1HD2  LEU  32          1HD2      LEU  32  12.509  -2.104  -1.547
  273   2HD2  LEU  32          2HD2      LEU  32  12.136  -1.530   0.077
  274   3HD2  LEU  32          3HD2      LEU  32  10.879  -1.559  -1.155
  275    H    LYS  33           H        LYS  33  16.227  -1.717  -1.590
  276    HA   LYS  33           HA       LYS  33  15.087  -4.168  -0.914
  277   1HB   LYS  33          1HB       LYS  33  16.948  -3.923  -2.536
  278   2HB   LYS  33          2HB       LYS  33  18.053  -3.581  -1.204
  279   1HG   LYS  33          1HG       LYS  33  17.813  -5.778  -0.306
  280   2HG   LYS  33          2HG       LYS  33  16.413  -6.117  -1.323
  281   1HD   LYS  33          1HD       LYS  33  18.468  -7.219  -2.181
  282   2HD   LYS  33          2HD       LYS  33  17.817  -6.050  -3.330
  283   1HE   LYS  33          1HE       LYS  33  20.361  -5.986  -2.888
  284   2HE   LYS  33          2HE       LYS  33  19.492  -4.453  -2.831
  285   1HZ   LYS  33          1HZ       LYS  33  19.883  -6.080  -0.399
  286   2HZ   LYS  33          2HZ       LYS  33  21.083  -5.001  -0.932
  287   3HZ   LYS  33          3HZ       LYS  33  19.542  -4.420  -0.525
  288    H    GLU  34           H        GLU  34  17.828  -2.586   0.756
  289    HA   GLU  34           HA       GLU  34  18.088  -4.333   2.919
  290   1HB   GLU  34          1HB       GLU  34  18.207  -1.301   3.094
  291   2HB   GLU  34          2HB       GLU  34  18.949  -2.433   4.224
  292   1HG   GLU  34          1HG       GLU  34  19.598  -2.400   1.268
  293   2HG   GLU  34          2HG       GLU  34  20.517  -1.483   2.463
  294    H    LEU  35           H        LEU  35  15.612  -1.854   2.411
  295    HA   LEU  35           HA       LEU  35  14.431  -2.116   5.044
  296   1HB   LEU  35          1HB       LEU  35  13.869  -0.674   2.561
  297   2HB   LEU  35          2HB       LEU  35  12.383  -1.345   3.222
  298    HG   LEU  35           HG       LEU  35  14.323   0.211   4.950
  299   1HD1  LEU  35          1HD1      LEU  35  12.030   1.255   3.265
  300   2HD1  LEU  35          2HD1      LEU  35  12.796   2.169   4.564
  301   3HD1  LEU  35          3HD1      LEU  35  13.729   1.710   3.139
  302   1HD2  LEU  35          1HD2      LEU  35  11.366  -0.462   5.128
  303   2HD2  LEU  35          2HD2      LEU  35  12.652  -1.097   6.153
  304   3HD2  LEU  35          3HD2      LEU  35  12.206   0.606   6.250
  305    H    ILE  36           H        ILE  36  13.798  -3.735   1.906
  306    HA   ILE  36           HA       ILE  36  11.536  -5.250   2.672
  307    HB   ILE  36           HB       ILE  36  13.864  -6.151   0.955
  308   1HG1  ILE  36          1HG1      ILE  36  12.650  -3.887   0.406
  309   2HG1  ILE  36          2HG1      ILE  36  12.897  -5.056  -0.882
  310   1HG2  ILE  36          1HG2      ILE  36  11.018  -7.101   1.290
  311   2HG2  ILE  36          2HG2      ILE  36  11.944  -7.450  -0.169
  312   3HG2  ILE  36          3HG2      ILE  36  12.507  -8.040   1.395
  313   1HD1  ILE  36          1HD1      ILE  36  10.350  -5.207   0.699
  314   2HD1  ILE  36          2HD1      ILE  36  10.521  -3.938  -0.510
  315   3HD1  ILE  36          3HD1      ILE  36  10.652  -5.631  -0.984
  316    H    ASN  37           H        ASN  37  14.972  -5.752   3.345
  317    HA   ASN  37           HA       ASN  37  14.745  -8.405   4.377
  318   1HB   ASN  37          1HB       ASN  37  16.755  -6.198   4.844
  319   2HB   ASN  37          2HB       ASN  37  16.925  -7.802   5.557
  320   1HD2  ASN  37          2HD2      ASN  37  17.786  -9.442   4.233
  321   2HD2  ASN  37          1HD2      ASN  37  18.081  -9.267   2.571
  322    H    ASN  38           H        ASN  38  14.323  -5.237   5.901
  323    HA   ASN  38           HA       ASN  38  13.740  -6.594   8.521
  324   1HB   ASN  38          1HB       ASN  38  14.652  -3.793   7.841
  325   2HB   ASN  38          2HB       ASN  38  14.079  -4.257   9.443
  326   1HD2  ASN  38          2HD2      ASN  38  16.038  -6.260   7.204
  327   2HD2  ASN  38          1HD2      ASN  38  17.379  -6.380   8.237
  328    H    GLU  39           H        GLU  39  12.220  -5.065   5.888
  329    HA   GLU  39           HA       GLU  39  10.036  -3.917   7.534
  330   1HB   GLU  39          1HB       GLU  39  10.975  -2.801   5.444
  331   2HB   GLU  39          2HB       GLU  39  10.186  -4.078   4.518
  332   1HG   GLU  39          1HG       GLU  39   8.612  -2.298   4.561
  333   2HG   GLU  39          2HG       GLU  39   8.038  -3.438   5.778
  334    H    LEU  40           H        LEU  40  10.650  -6.678   5.426
  335    HA   LEU  40           HA       LEU  40   7.930  -7.748   6.127
  336   1HB   LEU  40          1HB       LEU  40   9.435  -8.181   3.530
  337   2HB   LEU  40          2HB       LEU  40   7.835  -8.805   3.928
  338    HG   LEU  40           HG       LEU  40   8.534  -5.855   3.819
  339   1HD1  LEU  40          1HD1      LEU  40   8.703  -6.943   1.597
  340   2HD1  LEU  40          2HD1      LEU  40   7.068  -7.572   1.794
  341   3HD1  LEU  40          3HD1      LEU  40   7.335  -5.833   1.677
  342   1HD2  LEU  40          1HD2      LEU  40   5.995  -7.429   4.287
  343   2HD2  LEU  40          2HD2      LEU  40   6.633  -6.062   5.201
  344   3HD2  LEU  40          3HD2      LEU  40   5.923  -5.803   3.609
  345    H    SER  41           H        SER  41  10.388  -8.174   7.571
  346    HA   SER  41           HA       SER  41  11.575 -10.688   6.794
  347   1HB   SER  41          1HB       SER  41  12.729 -10.583   8.894
  348   2HB   SER  41          2HB       SER  41  12.606  -8.927   8.309
  349    HG   SER  41           HG       SER  41  11.378  -8.468   9.949
  350    H    HIS  42           H        HIS  42   8.769  -9.808   8.722
  351    HA   HIS  42           HA       HIS  42   8.510 -12.403   9.997
  352   1HB   HIS  42          1HB       HIS  42   7.493 -10.394  10.976
  353   2HB   HIS  42          2HB       HIS  42   6.463 -10.209   9.556
  354    HD1  HIS  42           HD1      HIS  42   4.204 -11.210   9.828
  355    HD2  HIS  42           HD2      HIS  42   7.031 -13.179  12.173
  356    HE1  HIS  42           HE1      HIS  42   2.951 -13.000  11.108
  357    H    PHE  43           H        PHE  43   6.767 -10.825   7.289
  358    HA   PHE  43           HA       PHE  43   5.187 -13.116   6.636
  359   1HB   PHE  43          1HB       PHE  43   6.133 -10.811   4.907
  360   2HB   PHE  43          2HB       PHE  43   4.929 -11.998   4.403
  361    HD1  PHE  43           HD1      PHE  43   5.647  -9.197   6.689
  362    HD2  PHE  43           HD2      PHE  43   2.701 -12.046   5.403
  363    HE1  PHE  43           HE1      PHE  43   3.887  -7.910   7.868
  364    HE2  PHE  43           HE2      PHE  43   0.942 -10.759   6.582
  365    HZ   PHE  43           HZ       PHE  43   1.534  -8.691   7.815
  366    H    LEU  44           H        LEU  44   8.508 -12.362   6.096
  367    HA   LEU  44           HA       LEU  44   9.176 -13.742   3.780
  368   1HB   LEU  44          1HB       LEU  44  10.641 -12.534   5.650
  369   2HB   LEU  44          2HB       LEU  44  10.875 -14.179   6.224
  370    HG   LEU  44           HG       LEU  44  12.689 -13.662   4.724
  371   1HD1  LEU  44          1HD1      LEU  44  11.456 -15.918   4.557
  372   2HD1  LEU  44          2HD1      LEU  44  10.798 -15.301   3.041
  373   3HD1  LEU  44          3HD1      LEU  44  12.540 -15.489   3.235
  374   1HD2  LEU  44          1HD2      LEU  44  11.110 -11.875   3.484
  375   2HD2  LEU  44          2HD2      LEU  44  12.512 -12.580   2.689
  376   3HD2  LEU  44          3HD2      LEU  44  10.902 -13.211   2.352
  377    H    GLU  45           H        GLU  45   8.691 -15.144   7.026
  378    HA   GLU  45           HA       GLU  45   9.276 -17.836   6.299
  379   1HB   GLU  45          1HB       GLU  45   8.998 -16.907   8.648
  380   2HB   GLU  45          2HB       GLU  45   7.256 -16.981   8.382
  381   1HG   GLU  45          1HG       GLU  45   7.392 -19.391   7.967
  382   2HG   GLU  45          2HG       GLU  45   9.146 -19.341   8.145
  383    H    GLU  46           H        GLU  46   6.272 -15.970   6.121
  384    HA   GLU  46           HA       GLU  46   4.770 -18.322   5.156
  385   1HB   GLU  46          1HB       GLU  46   3.992 -15.427   5.593
  386   2HB   GLU  46          2HB       GLU  46   2.880 -16.669   5.015
  387   1HG   GLU  46          1HG       GLU  46   4.451 -16.917   7.593
  388   2HG   GLU  46          2HG       GLU  46   2.809 -16.275   7.516
  389    H    ILE  47           H        ILE  47   6.578 -18.218   3.298
  390    HA   ILE  47           HA       ILE  47   5.370 -16.707   0.995
  391    HB   ILE  47           HB       ILE  47   8.292 -17.400   1.425
  392   1HG1  ILE  47          1HG1      ILE  47   7.194 -15.495   2.836
  393   2HG1  ILE  47          2HG1      ILE  47   8.696 -15.158   1.988
  394   1HG2  ILE  47          1HG2      ILE  47   6.782 -16.052  -0.815
  395   2HG2  ILE  47          2HG2      ILE  47   8.514 -15.812  -0.584
  396   3HG2  ILE  47          3HG2      ILE  47   7.883 -17.426  -0.907
  397   1HD1  ILE  47          1HD1      ILE  47   6.147 -14.602   0.518
  398   2HD1  ILE  47          2HD1      ILE  47   6.590 -13.514   1.829
  399   3HD1  ILE  47          3HD1      ILE  47   7.685 -13.747   0.470
  400    H    LYS  48           H        LYS  48   4.426 -18.168  -0.345
  401    HA   LYS  48           HA       LYS  48   5.439 -20.960  -0.376
  402   1HB   LYS  48          1HB       LYS  48   2.947 -19.657  -1.505
  403   2HB   LYS  48          2HB       LYS  48   3.370 -21.345  -1.792
  404   1HG   LYS  48          1HG       LYS  48   3.267 -21.856   0.554
  405   2HG   LYS  48          2HG       LYS  48   3.138 -20.150   0.980
  406   1HD   LYS  48          1HD       LYS  48   0.940 -21.340   1.069
  407   2HD   LYS  48          2HD       LYS  48   0.949 -20.002  -0.078
  408   1HE   LYS  48          1HE       LYS  48   1.034 -21.434  -1.942
  409   2HE   LYS  48          2HE       LYS  48   1.623 -22.797  -0.989
  410   1HZ   LYS  48          1HZ       LYS  48  -0.662 -22.411   0.229
  411   2HZ   LYS  48          2HZ       LYS  48  -1.096 -21.763  -1.281
  412   3HZ   LYS  48          3HZ       LYS  48  -0.550 -23.368  -1.167
  413    H    GLU  49           H        GLU  49   4.451 -18.511  -2.814
  414    HA   GLU  49           HA       GLU  49   5.954 -19.919  -4.895
  415   1HB   GLU  49          1HB       GLU  49   3.757 -18.476  -5.105
  416   2HB   GLU  49          2HB       GLU  49   4.876 -17.119  -5.215
  417   1HG   GLU  49          1HG       GLU  49   4.431 -17.856  -7.464
  418   2HG   GLU  49          2HG       GLU  49   6.067 -18.382  -7.065
  419    H    GLN  50           H        GLN  50   8.169 -19.784  -4.756
  420    HA   GLN  50           HA       GLN  50   9.461 -17.395  -3.657
  421   1HB   GLN  50          1HB       GLN  50  10.369 -19.657  -3.233
  422   2HB   GLN  50          2HB       GLN  50  10.663 -19.854  -4.961
  423   1HG   GLN  50          1HG       GLN  50  12.272 -18.075  -4.981
  424   2HG   GLN  50          2HG       GLN  50  11.829 -17.575  -3.348
  425   1HE2  GLN  50          2HE2      GLN  50  11.900 -21.003  -3.808
  426   2HE2  GLN  50          1HE2      GLN  50  13.401 -21.288  -3.069
  427    H    GLU  51           H        GLU  51   8.581 -18.574  -6.805
  428    HA   GLU  51           HA       GLU  51  10.581 -17.068  -8.267
  429   1HB   GLU  51          1HB       GLU  51   7.950 -18.309  -9.126
  430   2HB   GLU  51          2HB       GLU  51   9.049 -17.502 -10.246
  431   1HG   GLU  51          1HG       GLU  51   9.954 -19.752  -8.440
  432   2HG   GLU  51          2HG       GLU  51   9.304 -20.042 -10.054
  433    H    VAL  52           H        VAL  52   7.524 -16.167  -6.847
  434    HA   VAL  52           HA       VAL  52   7.231 -13.772  -8.523
  435    HB   VAL  52           HB       VAL  52   6.005 -14.556  -5.857
  436   1HG1  VAL  52          1HG1      VAL  52   5.605 -12.151  -7.648
  437   2HG1  VAL  52          2HG1      VAL  52   4.388 -12.666  -6.481
  438   3HG1  VAL  52          3HG1      VAL  52   5.988 -12.170  -5.926
  439   1HG2  VAL  52          1HG2      VAL  52   5.415 -15.826  -8.025
  440   2HG2  VAL  52          2HG2      VAL  52   4.072 -15.146  -7.106
  441   3HG2  VAL  52          3HG2      VAL  52   4.656 -14.326  -8.554
  442    H    VAL  53           H        VAL  53   8.364 -14.440  -5.170
  443    HA   VAL  53           HA       VAL  53   9.165 -11.742  -4.671
  444    HB   VAL  53           HB       VAL  53  10.211 -14.355  -3.537
  445   1HG1  VAL  53          1HG1      VAL  53  10.672 -11.469  -2.758
  446   2HG1  VAL  53          2HG1      VAL  53  10.917 -12.801  -1.630
  447   3HG1  VAL  53          3HG1      VAL  53  11.881 -12.705  -3.103
  448   1HG2  VAL  53          1HG2      VAL  53   8.164 -12.344  -2.548
  449   2HG2  VAL  53          2HG2      VAL  53   7.832 -13.987  -3.096
  450   3HG2  VAL  53          3HG2      VAL  53   8.751 -13.720  -1.615
  451    H    ASP  54           H        ASP  54  10.729 -14.467  -6.256
  452    HA   ASP  54           HA       ASP  54  13.383 -13.465  -6.345
  453   1HB   ASP  54          1HB       ASP  54  12.831 -15.758  -7.022
  454   2HB   ASP  54          2HB       ASP  54  11.906 -15.145  -8.392
  455    H    LYS  55           H        LYS  55  10.679 -13.020  -8.653
  456    HA   LYS  55           HA       LYS  55  12.209 -11.354 -10.425
  457   1HB   LYS  55          1HB       LYS  55  10.055 -12.527 -11.041
  458   2HB   LYS  55          2HB       LYS  55   9.197 -11.343 -10.054
  459   1HG   LYS  55          1HG       LYS  55   9.814  -9.543 -11.474
  460   2HG   LYS  55          2HG       LYS  55  11.067 -10.494 -12.272
  461   1HD   LYS  55          1HD       LYS  55   9.038 -10.249 -13.689
  462   2HD   LYS  55          2HD       LYS  55   9.370 -11.934 -13.290
  463   1HE   LYS  55          1HE       LYS  55   7.636 -12.008 -11.670
  464   2HE   LYS  55          2HE       LYS  55   7.495 -10.250 -11.623
  465   1HZ   LYS  55          1HZ       LYS  55   7.008 -11.721 -14.129
  466   2HZ   LYS  55          2HZ       LYS  55   5.784 -11.597 -12.957
  467   3HZ   LYS  55          3HZ       LYS  55   6.438 -10.194 -13.659
  468    H    VAL  56           H        VAL  56  10.505 -10.660  -7.437
  469    HA   VAL  56           HA       VAL  56  10.322  -7.792  -7.808
  470    HB   VAL  56           HB       VAL  56  10.443  -9.577  -5.365
  471   1HG1  VAL  56          1HG1      VAL  56  10.325  -6.567  -5.588
  472   2HG1  VAL  56          2HG1      VAL  56   9.656  -7.412  -4.192
  473   3HG1  VAL  56          3HG1      VAL  56  11.374  -7.549  -4.566
  474   1HG2  VAL  56          1HG2      VAL  56   8.392  -9.642  -6.756
  475   2HG2  VAL  56          2HG2      VAL  56   8.077  -8.919  -5.179
  476   3HG2  VAL  56          3HG2      VAL  56   8.244  -7.891  -6.602
  477    H    MET  57           H        MET  57  12.685  -9.809  -6.004
  478    HA   MET  57           HA       MET  57  14.545  -7.779  -5.456
  479   1HB   MET  57          1HB       MET  57  15.101 -10.677  -6.179
  480   2HB   MET  57          2HB       MET  57  16.251  -9.589  -5.400
  481   1HG   MET  57          1HG       MET  57  13.529 -10.264  -4.251
  482   2HG   MET  57          2HG       MET  57  15.021 -11.086  -3.793
  483   1HE   MET  57          1HE       MET  57  13.966 -10.313  -1.401
  484   2HE   MET  57          2HE       MET  57  13.882  -8.636  -0.866
  485   3HE   MET  57          3HE       MET  57  12.779  -9.226  -2.117
  486    H    GLU  58           H        GLU  58  13.859  -9.360  -8.506
  487    HA   GLU  58           HA       GLU  58  16.254  -8.160  -9.773
  488   1HB   GLU  58          1HB       GLU  58  15.265 -10.480 -10.403
  489   2HB   GLU  58          2HB       GLU  58  13.992  -9.567 -11.213
  490   1HG   GLU  58          1HG       GLU  58  15.731  -8.362 -12.525
  491   2HG   GLU  58          2HG       GLU  58  16.966  -9.365 -11.764
  492    H    THR  59           H        THR  59  12.771  -7.639  -9.566
  493    HA   THR  59           HA       THR  59  12.731  -5.557 -11.594
  494    HB   THR  59           HB       THR  59  10.855  -5.707  -9.223
  495    HG1  THR  59           HG1      THR  59  10.030  -7.017 -11.450
  496   1HG2  THR  59          1HG2      THR  59  10.557  -4.845 -12.112
  497   2HG2  THR  59          2HG2      THR  59   9.234  -4.907 -10.947
  498   3HG2  THR  59          3HG2      THR  59  10.577  -3.792 -10.698
  499    H    LEU  60           H        LEU  60  13.063  -5.476  -8.008
  500    HA   LEU  60           HA       LEU  60  13.366  -2.618  -7.866
  501   1HB   LEU  60          1HB       LEU  60  14.379  -4.901  -6.154
  502   2HB   LEU  60          2HB       LEU  60  14.671  -3.211  -5.751
  503    HG   LEU  60           HG       LEU  60  11.854  -4.147  -6.311
  504   1HD1  LEU  60          1HD1      LEU  60  12.815  -5.701  -4.615
  505   2HD1  LEU  60          2HD1      LEU  60  13.244  -4.310  -3.619
  506   3HD1  LEU  60          3HD1      LEU  60  11.549  -4.673  -3.944
  507   1HD2  LEU  60          1HD2      LEU  60  13.090  -1.974  -4.582
  508   2HD2  LEU  60          2HD2      LEU  60  12.192  -1.743  -6.080
  509   3HD2  LEU  60          3HD2      LEU  60  11.366  -2.332  -4.640
  510    H    ASP  61           H        ASP  61  15.863  -5.191  -7.889
  511    HA   ASP  61           HA       ASP  61  18.093  -3.494  -8.121
  512   1HB   ASP  61          1HB       ASP  61  18.246  -5.945  -7.772
  513   2HB   ASP  61          2HB       ASP  61  17.718  -6.203  -9.436
  514    H    GLU  62           H        GLU  62  15.660  -4.282 -10.493
  515    HA   GLU  62           HA       GLU  62  17.302  -3.059 -12.664
  516   1HB   GLU  62          1HB       GLU  62  14.737  -4.617 -12.616
  517   2HB   GLU  62          2HB       GLU  62  15.294  -3.794 -14.065
  518   1HG   GLU  62          1HG       GLU  62  17.391  -5.085 -14.012
  519   2HG   GLU  62          2HG       GLU  62  16.850  -5.912 -12.552
  520    H    ASP  63           H        ASP  63  16.441  -1.466 -10.669
  521    HA   ASP  63           HA       ASP  63  14.104   0.032 -10.765
  522   1HB   ASP  63          1HB       ASP  63  15.419   1.955 -10.092
  523   2HB   ASP  63          2HB       ASP  63  16.007   0.506  -9.277
  524    H    GLY  64           H        GLY  64  16.798   0.031 -13.036
  525   1HA   GLY  64          1HA       GLY  64  17.118   1.038 -15.107
  526   2HA   GLY  64          2HA       GLY  64  15.388   0.722 -15.305
  527    H    ASP  65           H        ASP  65  15.327   2.766 -12.773
  528    HA   ASP  65           HA       ASP  65  15.166   5.177 -14.535
  529   1HB   ASP  65          1HB       ASP  65  13.783   6.062 -12.529
  530   2HB   ASP  65          2HB       ASP  65  13.064   4.816 -13.550
  531    H    GLY  66           H        GLY  66  16.737   4.089 -11.427
  532   1HA   GLY  66          1HA       GLY  66  18.855   5.101 -10.803
  533   2HA   GLY  66          2HA       GLY  66  18.308   6.604 -11.543
  534    H    GLU  67           H        GLU  67  15.574   6.186 -10.321
  535    HA   GLU  67           HA       GLU  67  16.132   6.408  -7.419
  536   1HB   GLU  67          1HB       GLU  67  14.691   8.606  -8.942
  537   2HB   GLU  67          2HB       GLU  67  15.014   8.573  -7.210
  538   1HG   GLU  67          1HG       GLU  67  17.479   8.470  -7.759
  539   2HG   GLU  67          2HG       GLU  67  17.048   8.758  -9.446
  540    H    CYS  68           H        CYS  68  14.459   5.438  -6.275
  541    HA   CYS  68           HA       CYS  68  11.982   4.750  -7.802
  542   1HB   CYS  68          1HB       CYS  68  12.777   3.627  -5.108
  543   2HB   CYS  68          2HB       CYS  68  11.693   2.930  -6.311
  544    HG   CYS  68           HG       CYS  68  13.981   2.783  -7.853
  545    H    ASP  69           H        ASP  69  10.151   5.860  -7.329
  546    HA   ASP  69           HA       ASP  69  10.145   7.775  -5.110
  547   1HB   ASP  69          1HB       ASP  69   9.117   8.125  -7.446
  548   2HB   ASP  69          2HB       ASP  69   7.799   7.094  -6.891
  549    H    PHE  70           H        PHE  70   7.718   7.802  -4.019
  550    HA   PHE  70           HA       PHE  70   7.678   5.388  -2.379
  551   1HB   PHE  70          1HB       PHE  70   7.135   7.742  -1.552
  552   2HB   PHE  70          2HB       PHE  70   5.622   7.622  -2.449
  553    HD1  PHE  70           HD1      PHE  70   4.045   5.674  -1.920
  554    HD2  PHE  70           HD2      PHE  70   7.347   6.778   0.596
  555    HE1  PHE  70           HE1      PHE  70   3.016   4.441  -0.026
  556    HE2  PHE  70           HE2      PHE  70   6.319   5.548   2.486
  557    HZ   PHE  70           HZ       PHE  70   4.156   4.376   2.175
  558    H    GLN  71           H        GLN  71   5.862   6.623  -5.118
  559    HA   GLN  71           HA       GLN  71   3.618   4.851  -4.930
  560   1HB   GLN  71          1HB       GLN  71   3.763   6.803  -6.493
  561   2HB   GLN  71          2HB       GLN  71   4.947   5.909  -7.446
  562   1HG   GLN  71          1HG       GLN  71   3.310   4.133  -7.863
  563   2HG   GLN  71          2HG       GLN  71   2.125   4.967  -6.857
  564   1HE2  GLN  71          2HE2      GLN  71   2.048   7.520  -7.635
  565   2HE2  GLN  71          1HE2      GLN  71   1.808   7.694  -9.306
  566    H    GLU  72           H        GLU  72   6.870   4.462  -6.294
  567    HA   GLU  72           HA       GLU  72   6.322   1.840  -7.419
  568   1HB   GLU  72          1HB       GLU  72   9.052   2.874  -6.635
  569   2HB   GLU  72          2HB       GLU  72   8.643   1.753  -7.933
  570   1HG   GLU  72          1HG       GLU  72   7.398   3.588  -9.077
  571   2HG   GLU  72          2HG       GLU  72   7.934   4.698  -7.815
  572    H    PHE  73           H        PHE  73   7.176   3.015  -4.280
  573    HA   PHE  73           HA       PHE  73   8.097   0.410  -3.224
  574   1HB   PHE  73          1HB       PHE  73   8.969   2.324  -2.064
  575   2HB   PHE  73          2HB       PHE  73   7.386   3.091  -1.997
  576    HD1  PHE  73           HD1      PHE  73   8.699  -0.319  -1.087
  577    HD2  PHE  73           HD2      PHE  73   6.568   3.188   0.191
  578    HE1  PHE  73           HE1      PHE  73   8.298  -1.365   1.122
  579    HE2  PHE  73           HE2      PHE  73   6.170   2.139   2.400
  580    HZ   PHE  73           HZ       PHE  73   7.034  -0.138   2.867
  581    H    MET  74           H        MET  74   4.990   2.176  -3.175
  582    HA   MET  74           HA       MET  74   3.770   0.114  -1.551
  583   1HB   MET  74          1HB       MET  74   2.911   2.563  -2.562
  584   2HB   MET  74          2HB       MET  74   1.987   1.426  -3.540
  585   1HG   MET  74          1HG       MET  74   0.696   1.963  -1.551
  586   2HG   MET  74          2HG       MET  74   1.255   0.295  -1.420
  587   1HE   MET  74          1HE       MET  74   1.575  -0.413   0.789
  588   2HE   MET  74          2HE       MET  74   1.917   0.616   2.176
  589   3HE   MET  74          3HE       MET  74   0.458   0.882   1.213
  590    H    ALA  75           H        ALA  75   3.928   0.514  -5.148
  591    HA   ALA  75           HA       ALA  75   2.522  -1.841  -5.805
  592   1HB   ALA  75          1HB       ALA  75   4.968  -0.627  -7.121
  593   2HB   ALA  75          2HB       ALA  75   3.949  -1.871  -7.847
  594   3HB   ALA  75          3HB       ALA  75   3.285  -0.272  -7.512
  595    H    PHE  76           H        PHE  76   5.987  -1.578  -4.882
  596    HA   PHE  76           HA       PHE  76   6.411  -4.415  -5.297
  597   1HB   PHE  76          1HB       PHE  76   7.961  -2.427  -3.608
  598   2HB   PHE  76          2HB       PHE  76   8.475  -4.085  -3.898
  599    HD1  PHE  76           HD1      PHE  76   8.201  -4.702  -6.628
  600    HD2  PHE  76           HD2      PHE  76   9.107  -0.864  -4.906
  601    HE1  PHE  76           HE1      PHE  76   9.244  -3.991  -8.751
  602    HE2  PHE  76           HE2      PHE  76  10.148  -0.160  -7.039
  603    HZ   PHE  76           HZ       PHE  76  10.219  -1.722  -8.961
  604    H    VAL  77           H        VAL  77   5.312  -2.489  -2.576
  605    HA   VAL  77           HA       VAL  77   5.562  -4.574  -0.599
  606    HB   VAL  77           HB       VAL  77   3.805  -2.109  -0.755
  607   1HG1  VAL  77          1HG1      VAL  77   4.105  -4.184   1.426
  608   2HG1  VAL  77          2HG1      VAL  77   3.551  -2.543   1.760
  609   3HG1  VAL  77          3HG1      VAL  77   2.617  -3.589   0.691
  610   1HG2  VAL  77          1HG2      VAL  77   6.371  -1.978  -0.511
  611   2HG2  VAL  77          2HG2      VAL  77   5.408  -1.119   0.689
  612   3HG2  VAL  77          3HG2      VAL  77   6.133  -2.676   1.090
  613    H    SER  78           H        SER  78   3.016  -3.687  -2.899
  614    HA   SER  78           HA       SER  78   1.034  -5.476  -1.795
  615   1HB   SER  78          1HB       SER  78  -0.290  -4.889  -3.641
  616   2HB   SER  78          2HB       SER  78   0.737  -3.472  -3.440
  617    HG   SER  78           HG       SER  78   1.730  -3.939  -5.249
  618    H    MET  79           H        MET  79   3.090  -5.753  -4.734
  619    HA   MET  79           HA       MET  79   2.335  -8.333  -5.484
  620   1HB   MET  79          1HB       MET  79   5.026  -6.964  -5.682
  621   2HB   MET  79          2HB       MET  79   4.651  -8.491  -6.481
  622   1HG   MET  79          1HG       MET  79   2.685  -7.342  -7.572
  623   2HG   MET  79          2HG       MET  79   3.286  -5.822  -6.913
  624   1HE   MET  79          1HE       MET  79   5.422  -4.633  -7.587
  625   2HE   MET  79          2HE       MET  79   5.733  -4.603  -9.321
  626   3HE   MET  79          3HE       MET  79   4.091  -4.360  -8.709
  627    H    VAL  80           H        VAL  80   5.055  -7.447  -3.355
  628    HA   VAL  80           HA       VAL  80   5.880 -10.097  -2.756
  629    HB   VAL  80           HB       VAL  80   6.069  -7.560  -1.102
  630   1HG1  VAL  80          1HG1      VAL  80   7.253 -10.312  -0.677
  631   2HG1  VAL  80          2HG1      VAL  80   7.955  -8.862   0.041
  632   3HG1  VAL  80          3HG1      VAL  80   6.313  -9.349   0.463
  633   1HG2  VAL  80          1HG2      VAL  80   8.061  -9.045  -2.846
  634   2HG2  VAL  80          2HG2      VAL  80   7.271  -7.521  -3.254
  635   3HG2  VAL  80          3HG2      VAL  80   8.413  -7.592  -1.910
  636    H    THR  81           H        THR  81   3.532  -7.993  -1.063
  637    HA   THR  81           HA       THR  81   2.969  -9.886   1.028
  638    HB   THR  81           HB       THR  81   0.825  -8.451   1.216
  639    HG1  THR  81           HG1      THR  81   1.604  -7.728  -1.142
  640   1HG2  THR  81          1HG2      THR  81   3.630  -7.361   1.422
  641   2HG2  THR  81          2HG2      THR  81   2.229  -6.436   1.962
  642   3HG2  THR  81          3HG2      THR  81   2.605  -7.986   2.713
  643    H    THR  82           H        THR  82   1.435  -9.223  -2.121
  644    HA   THR  82           HA       THR  82  -0.813 -10.918  -1.824
  645    HB   THR  82           HB       THR  82  -0.594 -11.160  -4.383
  646    HG1  THR  82           HG1      THR  82   1.817 -10.347  -3.816
  647   1HG2  THR  82          1HG2      THR  82  -0.651  -8.445  -3.042
  648   2HG2  THR  82          2HG2      THR  82  -1.119  -8.726  -4.719
  649   3HG2  THR  82          3HG2      THR  82  -2.034  -9.475  -3.411
  650    H    ALA  83           H        ALA  83   2.406 -11.722  -3.196
  651    HA   ALA  83           HA       ALA  83   1.921 -14.443  -3.719
  652   1HB   ALA  83          1HB       ALA  83   4.028 -13.040  -4.211
  653   2HB   ALA  83          2HB       ALA  83   4.539 -13.455  -2.577
  654   3HB   ALA  83          3HB       ALA  83   4.276 -14.728  -3.770
  655    H    CYS  84           H        CYS  84   2.528 -12.822  -0.659
  656    HA   CYS  84           HA       CYS  84   2.954 -15.297   0.824
  657   1HB   CYS  84          1HB       CYS  84   3.897 -13.210   1.672
  658   2HB   CYS  84          2HB       CYS  84   2.292 -12.484   1.747
  659    HG   CYS  84           HG       CYS  84   1.833 -14.655   3.473
  660    H    HIS  85           H        HIS  85   1.242 -16.709   0.862
  661    HA   HIS  85           HA       HIS  85  -1.502 -15.973   0.629
  662   1HB   HIS  85          1HB       HIS  85  -1.989 -18.260   1.379
  663   2HB   HIS  85          2HB       HIS  85  -0.652 -18.272   0.229
  664    HD1  HIS  85           HD1      HIS  85   1.783 -17.752   1.757
  665    HD2  HIS  85           HD2      HIS  85  -1.326 -19.954   3.448
  666    HE1  HIS  85           HE1      HIS  85   2.805 -19.104   3.639
  667    H    GLU  86           H        GLU  86  -2.422 -17.587   2.998
  668    HA   GLU  86           HA       GLU  86  -3.186 -17.130   5.168
  669   1HB   GLU  86          1HB       GLU  86  -0.586 -17.174   5.443
  670   2HB   GLU  86          2HB       GLU  86  -0.724 -15.422   5.566
  671   1HG   GLU  86          1HG       GLU  86  -2.355 -15.703   7.423
  672   2HG   GLU  86          2HG       GLU  86  -2.142 -17.451   7.321
  673    H    PHE  87           H        PHE  87  -3.214 -15.019   2.772
  674    HA   PHE  87           HA       PHE  87  -3.544 -12.475   4.108
  675   1HB   PHE  87          1HB       PHE  87  -3.107 -13.049   1.568
  676   2HB   PHE  87          2HB       PHE  87  -4.863 -13.130   1.473
  677    HD1  PHE  87           HD1      PHE  87  -6.133 -11.097   2.641
  678    HD2  PHE  87           HD2      PHE  87  -2.073 -10.972   1.241
  679    HE1  PHE  87           HE1      PHE  87  -6.248  -8.624   2.526
  680    HE2  PHE  87           HE2      PHE  87  -2.189  -8.499   1.128
  681    HZ   PHE  87           HZ       PHE  87  -4.276  -7.326   1.772
  682    H    PHE  88           H        PHE  88  -5.970 -14.624   2.566
  683    HA   PHE  88           HA       PHE  88  -8.075 -13.414   4.293
  684   1HB   PHE  88          1HB       PHE  88  -8.466 -15.380   2.030
  685   2HB   PHE  88          2HB       PHE  88  -9.662 -14.298   2.744
  686    HD1  PHE  88           HD1      PHE  88  -8.846 -11.713   2.771
  687    HD2  PHE  88           HD2      PHE  88  -7.577 -14.713  -0.032
  688    HE1  PHE  88           HE1      PHE  88  -8.233  -9.938   1.147
  689    HE2  PHE  88           HE2      PHE  88  -6.965 -12.939  -1.653
  690    HZ   PHE  88           HZ       PHE  88  -7.294 -10.553  -1.064
  691    H    GLU  89           H        GLU  89  -6.671 -16.541   3.408
  692    HA   GLU  89           HA       GLU  89  -8.275 -17.918   5.460
  693   1HB   GLU  89          1HB       GLU  89  -6.053 -18.924   3.651
  694   2HB   GLU  89          2HB       GLU  89  -7.056 -19.935   4.692
  695   1HG   GLU  89          1HG       GLU  89  -9.075 -19.149   3.473
  696   2HG   GLU  89          2HG       GLU  89  -8.038 -18.210   2.398
  697    H    HIS  90           H        HIS  90  -7.137 -16.247   7.018
  698    HA   HIS  90           HA       HIS  90  -4.381 -16.838   7.715
  699   1HB   HIS  90          1HB       HIS  90  -5.546 -14.625   8.139
  700   2HB   HIS  90          2HB       HIS  90  -6.454 -15.426   9.421
  701    HD1  HIS  90           HD1      HIS  90  -4.826 -13.283  10.538
  702    HD2  HIS  90           HD2      HIS  90  -3.123 -17.005   9.745
  703    HE1  HIS  90           HE1      HIS  90  -2.738 -13.433  11.963
  704    H    GLU  91           H        GLU  91  -4.474 -19.152   8.045
  705    HA   GLU  91           HA       GLU  91  -6.247 -20.447   9.855
  706   1HB   GLU  91          1HB       GLU  91  -4.524 -22.249   9.927
  707   2HB   GLU  91          2HB       GLU  91  -4.883 -21.725   8.283
  708   1HG   GLU  91          1HG       GLU  91  -2.526 -21.802   8.329
  709   2HG   GLU  91          2HG       GLU  91  -2.880 -20.095   8.584
  710   1H    MET   0          1H        MET   0   8.953  -7.503  12.927
  711   2H    MET   0          2H        MET   0  10.121  -8.160  13.971
  712   3H    MET   0          3H        MET   0   8.846  -9.127  13.401
  713    HA   MET   0           HA       MET   0   7.255  -8.022  14.698
  714   1HB   MET   0          1HB       MET   0   9.798  -8.234  16.339
  715   2HB   MET   0          2HB       MET   0   8.150  -8.269  16.967
  716   1HG   MET   0          1HG       MET   0   8.759 -10.552  16.822
  717   2HG   MET   0          2HG       MET   0   7.790 -10.276  15.375
  718   1HE   MET   0          1HE       MET   0   8.675 -12.436  14.646
  719   2HE   MET   0          2HE       MET   0  10.279 -12.757  13.974
  720   3HE   MET   0          3HE       MET   0  10.035 -12.762  15.718
  721    H    SER   1           H        SER   1   8.371  -5.877  13.160
  722    HA   SER   1           HA       SER   1   9.105  -3.792  15.134
  723   1HB   SER   1          1HB       SER   1   9.804  -2.504  13.317
  724   2HB   SER   1          2HB       SER   1  10.029  -4.124  12.662
  725    HG   SER   1           HG       SER   1   7.627  -2.639  12.393
  726    H    GLU   2           H        GLU   2   7.892  -1.630  14.903
  727    HA   GLU   2           HA       GLU   2   5.166  -1.996  15.581
  728   1HB   GLU   2          1HB       GLU   2   6.603   0.042  16.061
  729   2HB   GLU   2          2HB       GLU   2   6.332   0.531  14.388
  730   1HG   GLU   2          1HG       GLU   2   4.661   1.652  15.689
  731   2HG   GLU   2          2HG       GLU   2   3.837   0.330  14.861
  732    H    LEU   3           H        LEU   3   6.671  -1.249  12.453
  733    HA   LEU   3           HA       LEU   3   4.268  -0.714  11.019
  734   1HB   LEU   3          1HB       LEU   3   6.600  -0.321  10.171
  735   2HB   LEU   3          2HB       LEU   3   6.773  -2.056   9.950
  736    HG   LEU   3           HG       LEU   3   4.337  -0.839   8.699
  737   1HD1  LEU   3          1HD1      LEU   3   7.143  -0.194   7.786
  738   2HD1  LEU   3          2HD1      LEU   3   5.772  -0.178   6.677
  739   3HD1  LEU   3          3HD1      LEU   3   5.803   0.916   8.060
  740   1HD2  LEU   3          1HD2      LEU   3   6.454  -2.812   7.766
  741   2HD2  LEU   3          2HD2      LEU   3   4.848  -3.212   8.372
  742   3HD2  LEU   3          3HD2      LEU   3   5.024  -2.363   6.838
  743    H    GLU   4           H        GLU   4   5.952  -3.756  11.739
  744    HA   GLU   4           HA       GLU   4   4.399  -5.487  10.140
  745   1HB   GLU   4          1HB       GLU   4   6.443  -6.139  11.430
  746   2HB   GLU   4          2HB       GLU   4   5.488  -6.066  12.910
  747   1HG   GLU   4          1HG       GLU   4   3.993  -7.806  12.077
  748   2HG   GLU   4          2HG       GLU   4   4.853  -7.839  10.536
  749    H    LYS   5           H        LYS   5   3.882  -4.433  13.496
  750    HA   LYS   5           HA       LYS   5   1.550  -5.799  14.176
  751   1HB   LYS   5          1HB       LYS   5   2.062  -2.861  14.706
  752   2HB   LYS   5          2HB       LYS   5   1.025  -3.934  15.643
  753   1HG   LYS   5          1HG       LYS   5   4.003  -4.384  15.273
  754   2HG   LYS   5          2HG       LYS   5   3.310  -3.537  16.653
  755   1HD   LYS   5          1HD       LYS   5   1.845  -5.654  16.968
  756   2HD   LYS   5          2HD       LYS   5   2.990  -6.441  15.882
  757   1HE   LYS   5          1HE       LYS   5   3.639  -5.085  18.514
  758   2HE   LYS   5          2HE       LYS   5   3.708  -6.814  18.174
  759   1HZ   LYS   5          1HZ       LYS   5   5.280  -5.968  16.263
  760   2HZ   LYS   5          2HZ       LYS   5   5.520  -4.679  17.338
  761   3HZ   LYS   5          3HZ       LYS   5   5.867  -6.268  17.829
  762    H    ALA   6           H        ALA   6   1.890  -2.848  12.253
  763    HA   ALA   6           HA       ALA   6  -0.979  -2.566  11.785
  764   1HB   ALA   6          1HB       ALA   6   1.522  -1.126  10.975
  765   2HB   ALA   6          2HB       ALA   6   0.067  -0.855  10.021
  766   3HB   ALA   6          3HB       ALA   6   0.073  -0.488  11.746
  767    H    MET   7           H        MET   7   1.729  -3.996   9.978
  768    HA   MET   7           HA       MET   7   0.376  -4.132   7.473
  769   1HB   MET   7          1HB       MET   7   2.850  -4.821   8.175
  770   2HB   MET   7          2HB       MET   7   2.130  -6.420   8.348
  771   1HG   MET   7          1HG       MET   7   2.849  -6.389   6.102
  772   2HG   MET   7          2HG       MET   7   1.136  -5.988   5.980
  773   1HE   MET   7          1HE       MET   7   1.253  -5.028   3.753
  774   2HE   MET   7          2HE       MET   7   0.291  -3.899   4.702
  775   3HE   MET   7          3HE       MET   7   1.468  -3.283   3.544
  776    H    VAL   8           H        VAL   8   0.294  -6.277  10.305
  777    HA   VAL   8           HA       VAL   8  -1.480  -8.234   9.099
  778    HB   VAL   8           HB       VAL   8  -1.213  -7.662  12.056
  779   1HG1  VAL   8          1HG1      VAL   8  -2.933  -9.294  11.263
  780   2HG1  VAL   8          2HG1      VAL   8  -1.650 -10.223  10.486
  781   3HG1  VAL   8          3HG1      VAL   8  -1.678 -10.053  12.242
  782   1HG2  VAL   8          1HG2      VAL   8   0.679  -9.075  10.163
  783   2HG2  VAL   8          2HG2      VAL   8   1.053  -7.816  11.337
  784   3HG2  VAL   8          3HG2      VAL   8   0.646  -9.439  11.888
  785    H    ALA   9           H        ALA   9  -1.932  -5.270  10.981
  786    HA   ALA   9           HA       ALA   9  -4.708  -5.525  11.569
  787   1HB   ALA   9          1HB       ALA   9  -3.153  -3.790  12.484
  788   2HB   ALA   9          2HB       ALA   9  -3.202  -2.983  10.917
  789   3HB   ALA   9          3HB       ALA   9  -4.673  -3.131  11.879
  790    H    LEU  10           H        LEU  10  -3.062  -3.918   8.843
  791    HA   LEU  10           HA       LEU  10  -5.241  -2.960   7.395
  792   1HB   LEU  10          1HB       LEU  10  -2.494  -3.896   6.719
  793   2HB   LEU  10          2HB       LEU  10  -3.608  -3.745   5.364
  794    HG   LEU  10           HG       LEU  10  -4.110  -1.394   6.126
  795   1HD1  LEU  10          1HD1      LEU  10  -3.303  -1.846   8.505
  796   2HD1  LEU  10          2HD1      LEU  10  -1.662  -1.742   7.870
  797   3HD1  LEU  10          3HD1      LEU  10  -2.733  -0.345   7.779
  798   1HD2  LEU  10          1HD2      LEU  10  -1.233  -2.107   5.482
  799   2HD2  LEU  10          2HD2      LEU  10  -2.520  -1.782   4.321
  800   3HD2  LEU  10          3HD2      LEU  10  -1.912  -0.485   5.350
  801    H    ILE  11           H        ILE  11  -3.621  -6.091   6.929
  802    HA   ILE  11           HA       ILE  11  -5.378  -7.183   5.027
  803    HB   ILE  11           HB       ILE  11  -3.748  -8.557   7.178
  804   1HG1  ILE  11          1HG1      ILE  11  -3.177  -8.283   4.220
  805   2HG1  ILE  11          2HG1      ILE  11  -2.619  -7.094   5.397
  806   1HG2  ILE  11          1HG2      ILE  11  -5.281  -9.637   4.808
  807   2HG2  ILE  11          2HG2      ILE  11  -3.921 -10.511   5.513
  808   3HG2  ILE  11          3HG2      ILE  11  -5.351 -10.171   6.487
  809   1HD1  ILE  11          1HD1      ILE  11  -1.483  -8.923   6.655
  810   2HD1  ILE  11          2HD1      ILE  11  -1.968 -10.055   5.393
  811   3HD1  ILE  11          3HD1      ILE  11  -0.856  -8.739   5.017
  812    H    ASP  12           H        ASP  12  -5.644  -7.212   8.589
  813    HA   ASP  12           HA       ASP  12  -7.849  -9.031   8.551
  814   1HB   ASP  12          1HB       ASP  12  -7.309  -6.999  10.736
  815   2HB   ASP  12          2HB       ASP  12  -8.107  -8.564  10.897
  816    H    VAL  13           H        VAL  13  -7.689  -5.460   8.426
  817    HA   VAL  13           HA       VAL  13 -10.574  -5.202   8.733
  818    HB   VAL  13           HB       VAL  13  -8.480  -3.283   7.654
  819   1HG1  VAL  13          1HG1      VAL  13 -11.454  -2.937   8.109
  820   2HG1  VAL  13          2HG1      VAL  13 -10.342  -1.572   8.009
  821   3HG1  VAL  13          3HG1      VAL  13 -10.550  -2.644   6.624
  822   1HG2  VAL  13          1HG2      VAL  13  -9.948  -3.571  10.289
  823   2HG2  VAL  13          2HG2      VAL  13  -8.208  -3.645  10.013
  824   3HG2  VAL  13          3HG2      VAL  13  -9.063  -2.113   9.845
  825    H    PHE  14           H        PHE  14  -8.421  -5.568   5.950
  826    HA   PHE  14           HA       PHE  14 -10.417  -5.007   3.967
  827   1HB   PHE  14          1HB       PHE  14  -8.012  -5.223   3.402
  828   2HB   PHE  14          2HB       PHE  14  -8.079  -6.940   3.803
  829    HD1  PHE  14           HD1      PHE  14  -9.545  -8.479   2.464
  830    HD2  PHE  14           HD2      PHE  14  -8.850  -4.399   1.314
  831    HE1  PHE  14           HE1      PHE  14 -10.370  -8.983   0.178
  832    HE2  PHE  14           HE2      PHE  14  -9.676  -4.902  -0.970
  833    HZ   PHE  14           HZ       PHE  14 -10.435  -7.193  -1.537
  834    H    HIS  15           H        HIS  15  -9.625  -7.854   5.872
  835    HA   HIS  15           HA       HIS  15 -11.414  -9.634   4.430
  836   1HB   HIS  15          1HB       HIS  15  -9.414 -10.336   5.846
  837   2HB   HIS  15          2HB       HIS  15 -10.400  -9.971   7.262
  838    HD1  HIS  15           HD1      HIS  15  -9.720 -12.606   4.832
  839    HD2  HIS  15           HD2      HIS  15 -12.917 -11.571   7.299
  840    HE1  HIS  15           HE1      HIS  15 -11.209 -14.650   4.970
  841    H    GLN  16           H        GLN  16 -11.681  -7.451   7.162
  842    HA   GLN  16           HA       GLN  16 -14.031  -8.414   8.379
  843   1HB   GLN  16          1HB       GLN  16 -12.686  -6.564   9.303
  844   2HB   GLN  16          2HB       GLN  16 -13.202  -5.524   7.975
  845   1HG   GLN  16          1HG       GLN  16 -15.450  -5.487   8.720
  846   2HG   GLN  16          2HG       GLN  16 -15.213  -6.880   9.777
  847   1HE2  GLN  16          2HE2      GLN  16 -15.491  -6.042  11.867
  848   2HE2  GLN  16          1HE2      GLN  16 -14.674  -4.683  12.473
  849    H    TYR  17           H        TYR  17 -13.717  -6.212   5.584
  850    HA   TYR  17           HA       TYR  17 -16.573  -5.899   5.269
  851   1HB   TYR  17          1HB       TYR  17 -14.198  -5.368   3.474
  852   2HB   TYR  17          2HB       TYR  17 -15.852  -5.111   2.919
  853    HD1  TYR  17           HD1      TYR  17 -13.583  -4.283   5.788
  854    HD2  TYR  17           HD2      TYR  17 -16.892  -3.048   3.344
  855    HE1  TYR  17           HE1      TYR  17 -13.622  -2.091   6.947
  856    HE2  TYR  17           HE2      TYR  17 -16.931  -0.856   4.504
  857    HH   TYR  17           HH       TYR  17 -16.161  -0.011   6.861
  858    H    SER  18           H        SER  18 -14.128  -7.910   3.613
  859    HA   SER  18           HA       SER  18 -16.319  -9.407   2.255
  860   1HB   SER  18          1HB       SER  18 -14.563  -8.798   0.751
  861   2HB   SER  18          2HB       SER  18 -13.317  -9.320   1.882
  862    HG   SER  18           HG       SER  18 -13.465 -11.082   0.708
  863    H    GLY  19           H        GLY  19 -16.630 -10.099   4.784
  864   1HA   GLY  19          1HA       GLY  19 -15.116 -12.666   5.155
  865   2HA   GLY  19          2HA       GLY  19 -15.693 -11.683   6.506
  866    H    ARG  20           H        ARG  20 -18.081 -11.122   4.555
  867    HA   ARG  20           HA       ARG  20 -19.968 -13.016   5.705
  868   1HB   ARG  20          1HB       ARG  20 -20.482 -10.689   4.736
  869   2HB   ARG  20          2HB       ARG  20 -20.318 -11.437   3.147
  870   1HG   ARG  20          1HG       ARG  20 -22.067 -13.073   3.727
  871   2HG   ARG  20          2HG       ARG  20 -22.231 -12.336   5.322
  872   1HD   ARG  20          1HD       ARG  20 -23.081 -10.308   4.414
  873   2HD   ARG  20          2HD       ARG  20 -22.578 -10.739   2.779
  874    HE   ARG  20           HE       ARG  20 -24.702 -11.721   2.592
  875   1HH1  ARG  20          1HH1      ARG  20 -24.834 -10.830   5.697
  876   2HH1  ARG  20          2HH1      ARG  20 -25.575 -12.264   6.325
  877   1HH2  ARG  20          1HH2      ARG  20 -25.066 -14.111   3.433
  878   2HH2  ARG  20          2HH2      ARG  20 -25.708 -14.121   5.042
  879    H    GLU  21           H        GLU  21 -17.979 -13.091   2.786
  880    HA   GLU  21           HA       GLU  21 -18.777 -15.932   2.560
  881   1HB   GLU  21          1HB       GLU  21 -19.127 -13.937   0.300
  882   2HB   GLU  21          2HB       GLU  21 -19.192 -15.688   0.094
  883   1HG   GLU  21          1HG       GLU  21 -21.012 -15.710   1.873
  884   2HG   GLU  21          2HG       GLU  21 -21.052 -13.952   1.731
  885    H    GLY  22           H        GLY  22 -16.805 -13.304   1.140
  886   1HA   GLY  22          1HA       GLY  22 -14.629 -13.397   0.242
  887   2HA   GLY  22          2HA       GLY  22 -14.314 -14.505   1.569
  888    H    ASP  23           H        ASP  23 -16.805 -15.625  -0.458
  889    HA   ASP  23           HA       ASP  23 -15.559 -18.025  -1.179
  890   1HB   ASP  23          1HB       ASP  23 -17.694 -16.410  -2.590
  891   2HB   ASP  23          2HB       ASP  23 -17.158 -17.974  -3.204
  892    H    LYS  24           H        LYS  24 -15.799 -15.075  -3.192
  893    HA   LYS  24           HA       LYS  24 -13.635 -16.106  -4.939
  894   1HB   LYS  24          1HB       LYS  24 -15.063 -13.437  -5.140
  895   2HB   LYS  24          2HB       LYS  24 -14.175 -14.282  -6.408
  896   1HG   LYS  24          1HG       LYS  24 -15.846 -16.079  -6.416
  897   2HG   LYS  24          2HG       LYS  24 -16.720 -15.293  -5.101
  898   1HD   LYS  24          1HD       LYS  24 -16.904 -13.251  -6.626
  899   2HD   LYS  24          2HD       LYS  24 -16.349 -14.300  -7.932
  900   1HE   LYS  24          1HE       LYS  24 -18.231 -15.841  -7.490
  901   2HE   LYS  24          2HE       LYS  24 -18.791 -14.778  -6.199
  902   1HZ   LYS  24          1HZ       LYS  24 -18.396 -13.226  -8.486
  903   2HZ   LYS  24          2HZ       LYS  24 -19.298 -14.590  -8.948
  904   3HZ   LYS  24          3HZ       LYS  24 -19.861 -13.585  -7.704
  905    H    HIS  25           H        HIS  25 -12.033 -14.158  -5.539
  906    HA   HIS  25           HA       HIS  25 -11.166 -12.773  -3.022
  907   1HB   HIS  25          1HB       HIS  25  -8.849 -13.261  -3.596
  908   2HB   HIS  25          2HB       HIS  25  -9.745 -14.779  -3.555
  909    HD1  HIS  25           HD1      HIS  25  -8.032 -12.414  -5.902
  910    HD2  HIS  25           HD2      HIS  25 -10.153 -15.997  -6.109
  911    HE1  HIS  25           HE1      HIS  25  -7.680 -13.321  -8.241
  912    H    LYS  26           H        LYS  26 -12.807 -11.568  -4.881
  913    HA   LYS  26           HA       LYS  26 -10.961  -9.606  -6.172
  914   1HB   LYS  26          1HB       LYS  26 -13.515 -10.689  -7.392
  915   2HB   LYS  26          2HB       LYS  26 -12.441  -9.489  -8.112
  916   1HG   LYS  26          1HG       LYS  26 -10.599 -11.168  -8.087
  917   2HG   LYS  26          2HG       LYS  26 -11.736 -12.367  -7.468
  918   1HD   LYS  26          1HD       LYS  26 -13.095 -12.201  -9.467
  919   2HD   LYS  26          2HD       LYS  26 -12.124 -10.855 -10.065
  920   1HE   LYS  26          1HE       LYS  26 -11.041 -13.636  -9.535
  921   2HE   LYS  26          2HE       LYS  26 -11.521 -13.042 -11.125
  922   1HZ   LYS  26          1HZ       LYS  26  -9.815 -11.177  -9.863
  923   2HZ   LYS  26          2HZ       LYS  26  -9.076 -12.704  -9.870
  924   3HZ   LYS  26          3HZ       LYS  26  -9.592 -12.005 -11.330
  925    H    LEU  27           H        LEU  27 -11.810  -7.460  -6.298
  926    HA   LEU  27           HA       LEU  27 -14.280  -6.944  -4.666
  927   1HB   LEU  27          1HB       LEU  27 -12.052  -6.412  -3.513
  928   2HB   LEU  27          2HB       LEU  27 -11.823  -5.176  -4.747
  929    HG   LEU  27           HG       LEU  27 -14.218  -4.367  -4.039
  930   1HD1  LEU  27          1HD1      LEU  27 -13.365  -6.041  -1.655
  931   2HD1  LEU  27          2HD1      LEU  27 -14.572  -4.761  -1.559
  932   3HD1  LEU  27          3HD1      LEU  27 -14.864  -6.171  -2.573
  933   1HD2  LEU  27          1HD2      LEU  27 -11.778  -4.019  -2.270
  934   2HD2  LEU  27          2HD2      LEU  27 -12.198  -3.048  -3.680
  935   3HD2  LEU  27          3HD2      LEU  27 -13.200  -2.977  -2.230
  936    H    LYS  28           H        LYS  28 -15.634  -5.313  -5.524
  937    HA   LYS  28           HA       LYS  28 -14.983  -4.522  -8.310
  938   1HB   LYS  28          1HB       LYS  28 -17.544  -4.373  -6.692
  939   2HB   LYS  28          2HB       LYS  28 -17.392  -3.772  -8.344
  940   1HG   LYS  28          1HG       LYS  28 -16.656  -6.053  -9.059
  941   2HG   LYS  28          2HG       LYS  28 -16.962  -6.628  -7.420
  942   1HD   LYS  28          1HD       LYS  28 -19.328  -5.879  -7.629
  943   2HD   LYS  28          2HD       LYS  28 -19.005  -5.406  -9.298
  944   1HE   LYS  28          1HE       LYS  28 -18.838  -8.198  -8.132
  945   2HE   LYS  28          2HE       LYS  28 -19.990  -7.615  -9.334
  946   1HZ   LYS  28          1HZ       LYS  28 -17.508  -7.016 -10.348
  947   2HZ   LYS  28          2HZ       LYS  28 -17.342  -8.578  -9.702
  948   3HZ   LYS  28          3HZ       LYS  28 -18.540  -8.258 -10.863
  949    H    LYS  29           H        LYS  29 -15.259  -2.291  -8.994
  950    HA   LYS  29           HA       LYS  29 -14.044  -0.348  -7.288
  951   1HB   LYS  29          1HB       LYS  29 -14.552   1.251  -9.007
  952   2HB   LYS  29          2HB       LYS  29 -14.074  -0.255  -9.773
  953   1HG   LYS  29          1HG       LYS  29 -16.954   0.645  -9.390
  954   2HG   LYS  29          2HG       LYS  29 -16.032   0.811 -10.874
  955   1HD   LYS  29          1HD       LYS  29 -15.648  -1.757 -10.678
  956   2HD   LYS  29          2HD       LYS  29 -17.006  -1.720  -9.556
  957   1HE   LYS  29          1HE       LYS  29 -17.075  -0.645 -12.387
  958   2HE   LYS  29          2HE       LYS  29 -17.749  -2.191 -11.871
  959   1HZ   LYS  29          1HZ       LYS  29 -18.540   0.272 -10.476
  960   2HZ   LYS  29          2HZ       LYS  29 -19.252  -0.103 -11.973
  961   3HZ   LYS  29          3HZ       LYS  29 -19.399  -1.178 -10.665
  962    H    SER  30           H        SER  30 -17.442  -1.055  -7.998
  963    HA   SER  30           HA       SER  30 -18.613   1.206  -6.759
  964   1HB   SER  30          1HB       SER  30 -19.872  -0.385  -8.161
  965   2HB   SER  30          2HB       SER  30 -19.696  -1.620  -6.919
  966    HG   SER  30           HG       SER  30 -20.631   0.373  -5.621
  967    H    GLU  31           H        GLU  31 -17.676  -1.933  -5.342
  968    HA   GLU  31           HA       GLU  31 -18.692  -1.110  -2.738
  969   1HB   GLU  31          1HB       GLU  31 -18.640  -3.514  -3.372
  970   2HB   GLU  31          2HB       GLU  31 -16.877  -3.453  -3.429
  971   1HG   GLU  31          1HG       GLU  31 -16.737  -2.985  -1.072
  972   2HG   GLU  31          2HG       GLU  31 -18.482  -2.746  -0.960
  973    H    LEU  32           H        LEU  32 -15.612  -1.193  -4.416
  974    HA   LEU  32           HA       LEU  32 -13.914  -0.601  -2.185
  975   1HB   LEU  32          1HB       LEU  32 -13.354  -1.272  -4.689
  976   2HB   LEU  32          2HB       LEU  32 -13.351   0.468  -4.953
  977    HG   LEU  32           HG       LEU  32 -11.701  -0.933  -2.821
  978   1HD1  LEU  32          1HD1      LEU  32 -11.027  -1.583  -5.121
  979   2HD1  LEU  32          2HD1      LEU  32 -10.849   0.122  -5.534
  980   3HD1  LEU  32          3HD1      LEU  32  -9.794  -0.606  -4.324
  981   1HD2  LEU  32          1HD2      LEU  32 -11.965   1.917  -3.782
  982   2HD2  LEU  32          2HD2      LEU  32 -11.899   1.301  -2.132
  983   3HD2  LEU  32          3HD2      LEU  32 -10.435   1.357  -3.108
  984    H    LYS  33           H        LYS  33 -15.609   1.542  -4.525
  985    HA   LYS  33           HA       LYS  33 -14.619   3.971  -3.588
  986   1HB   LYS  33          1HB       LYS  33 -16.145   3.773  -5.533
  987   2HB   LYS  33          2HB       LYS  33 -17.478   3.401  -4.439
  988   1HG   LYS  33          1HG       LYS  33 -17.413   5.573  -3.457
  989   2HG   LYS  33          2HG       LYS  33 -15.849   5.935  -4.187
  990   1HD   LYS  33          1HD       LYS  33 -17.711   7.063  -5.384
  991   2HD   LYS  33          2HD       LYS  33 -16.856   5.921  -6.421
  992   1HE   LYS  33          1HE       LYS  33 -19.438   5.854  -6.462
  993   2HE   LYS  33          2HE       LYS  33 -18.591   4.318  -6.283
  994   1HZ   LYS  33          1HZ       LYS  33 -19.431   5.883  -3.925
  995   2HZ   LYS  33          2HZ       LYS  33 -20.508   4.822  -4.699
  996   3HZ   LYS  33          3HZ       LYS  33 -19.069   4.227  -4.027
  997    H    GLU  34           H        GLU  34 -17.620   2.356  -2.497
  998    HA   GLU  34           HA       GLU  34 -18.280   4.049  -0.376
  999   1HB   GLU  34          1HB       GLU  34 -18.424   1.014  -0.304
 1000   2HB   GLU  34          2HB       GLU  34 -19.366   2.119   0.697
 1001   1HG   GLU  34          1HG       GLU  34 -19.454   2.163  -2.328
 1002   2HG   GLU  34          2HG       GLU  34 -20.577   1.218  -1.348
 1003    H    LEU  35           H        LEU  35 -15.748   1.577  -0.478
 1004    HA   LEU  35           HA       LEU  35 -15.079   1.768   2.334
 1005   1HB   LEU  35          1HB       LEU  35 -14.062   0.388  -0.037
 1006   2HB   LEU  35          2HB       LEU  35 -12.726   1.038   0.906
 1007    HG   LEU  35           HG       LEU  35 -14.950  -0.556   2.204
 1008   1HD1  LEU  35          1HD1      LEU  35 -12.382  -1.563   0.948
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.374  -2.507   2.059
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.027  -2.010   0.498
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.078   0.104   2.945
 1012   2HD2  LEU  35          2HD2      LEU  35 -13.534   0.717   3.728
 1013   3HD2  LEU  35          3HD2      LEU  35 -13.111  -0.989   3.864
 1014    H    ILE  36           H        ILE  36 -13.876   3.464  -0.589
 1015    HA   ILE  36           HA       ILE  36 -11.798   4.953   0.622
 1016    HB   ILE  36           HB       ILE  36 -13.768   5.903  -1.475
 1017   1HG1  ILE  36          1HG1      ILE  36 -12.469   3.650  -1.845
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.475   4.853  -3.127
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.036   6.837  -0.592
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.675   7.225  -2.189
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.521   7.777  -0.742
 1022   1HD1  ILE  36          1HD1      ILE  36 -10.266   4.956  -1.096
 1023   2HD1  ILE  36          2HD1      ILE  36 -10.207   3.719  -2.348
 1024   3HD1  ILE  36          3HD1      ILE  36 -10.251   5.423  -2.795
 1025    H    ASN  37           H        ASN  37 -15.301   5.448   0.657
 1026    HA   ASN  37           HA       ASN  37 -15.275   8.073   1.780
 1027   1HB   ASN  37          1HB       ASN  37 -17.332   5.861   1.809
 1028   2HB   ASN  37          2HB       ASN  37 -17.635   7.447   2.519
 1029   1HD2  ASN  37          2HD2      ASN  37 -18.238   9.122   1.099
 1030   2HD2  ASN  37          1HD2      ASN  37 -18.218   8.990  -0.593
 1031    H    ASN  38           H        ASN  38 -15.137   4.867   3.275
 1032    HA   ASN  38           HA       ASN  38 -15.054   6.155   5.991
 1033   1HB   ASN  38          1HB       ASN  38 -15.818   3.375   5.083
 1034   2HB   ASN  38          2HB       ASN  38 -15.554   3.797   6.775
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.066   5.861   4.262
 1036   2HD2  ASN  38          1HD2      ASN  38 -18.577   5.959   5.031
 1037    H    GLU  39           H        GLU  39 -13.068   4.689   3.650
 1038    HA   GLU  39           HA       GLU  39 -11.226   3.494   5.643
 1039   1HB   GLU  39          1HB       GLU  39 -11.758   2.433   3.387
 1040   2HB   GLU  39          2HB       GLU  39 -10.813   3.731   2.656
 1041   1HG   GLU  39          1HG       GLU  39  -9.271   1.947   2.946
 1042   2HG   GLU  39          2HG       GLU  39  -8.936   3.054   4.278
 1043    H    LEU  40           H        LEU  40 -11.443   6.309   3.527
 1044    HA   LEU  40           HA       LEU  40  -8.902   7.353   4.749
 1045   1HB   LEU  40          1HB       LEU  40  -9.899   7.856   1.930
 1046   2HB   LEU  40          2HB       LEU  40  -8.403   8.465   2.633
 1047    HG   LEU  40           HG       LEU  40  -9.063   5.520   2.322
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.818   6.665   0.135
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.249   7.284   0.648
 1050   3HD1  LEU  40          3HD1      LEU  40  -7.487   5.549   0.440
 1051   1HD2  LEU  40          1HD2      LEU  40  -6.659   7.075   3.294
 1052   2HD2  LEU  40          2HD2      LEU  40  -7.452   5.687   4.038
 1053   3HD2  LEU  40          3HD2      LEU  40  -6.459   5.467   2.600
 1054    H    SER  41           H        SER  41 -11.586   7.750   5.721
 1055    HA   SER  41           HA       SER  41 -12.614  10.286   4.801
 1056   1HB   SER  41          1HB       SER  41 -14.138  10.131   6.646
 1057   2HB   SER  41          2HB       SER  41 -13.905   8.490   6.052
 1058    HG   SER  41           HG       SER  41 -13.003   7.986   7.881
 1059    H    HIS  42           H        HIS  42 -10.213   9.349   7.194
 1060    HA   HIS  42           HA       HIS  42 -10.201  11.910   8.560
 1061   1HB   HIS  42          1HB       HIS  42  -9.380   9.875   9.660
 1062   2HB   HIS  42          2HB       HIS  42  -8.104   9.723   8.452
 1063    HD1  HIS  42           HD1      HIS  42  -5.936  10.710   9.164
 1064    HD2  HIS  42           HD2      HIS  42  -9.154  12.628  10.992
 1065    HE1  HIS  42           HE1      HIS  42  -4.946  12.464  10.700
 1066    H    PHE  43           H        PHE  43  -7.982  10.396   6.185
 1067    HA   PHE  43           HA       PHE  43  -6.312  12.698   5.895
 1068   1HB   PHE  43          1HB       PHE  43  -6.916  10.441   3.962
 1069   2HB   PHE  43          2HB       PHE  43  -5.642  11.637   3.721
 1070    HD1  PHE  43           HD1      PHE  43  -6.767   8.781   5.762
 1071    HD2  PHE  43           HD2      PHE  43  -3.638  11.653   5.118
 1072    HE1  PHE  43           HE1      PHE  43  -5.254   7.459   7.215
 1073    HE2  PHE  43           HE2      PHE  43  -2.126  10.332   6.571
 1074    HZ   PHE  43           HZ       PHE  43  -2.934   8.235   7.620
 1075    H    LEU  44           H        LEU  44  -9.473  11.968   4.727
 1076    HA   LEU  44           HA       LEU  44  -9.702  13.408   2.364
 1077   1HB   LEU  44          1HB       LEU  44 -11.486  12.158   3.898
 1078   2HB   LEU  44          2HB       LEU  44 -11.827  13.788   4.460
 1079    HG   LEU  44           HG       LEU  44 -13.329  13.314   2.635
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.091  15.570   2.758
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.161  14.990   1.376
 1082   3HD1  LEU  44          3HD1      LEU  44 -12.909  15.177   1.247
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.543  11.554   1.666
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.775  12.284   0.642
 1085   3HD2  LEU  44          3HD2      LEU  44 -11.132  12.917   0.627
 1086    H    GLU  45           H        GLU  45  -9.832  14.727   5.677
 1087    HA   GLU  45           HA       GLU  45 -10.277  17.437   4.923
 1088   1HB   GLU  45          1HB       GLU  45 -10.438  16.449   7.258
 1089   2HB   GLU  45          2HB       GLU  45  -8.677  16.525   7.323
 1090   1HG   GLU  45          1HG       GLU  45  -8.738  18.944   6.950
 1091   2HG   GLU  45          2HG       GLU  45 -10.495  18.895   6.798
 1092    H    GLU  46           H        GLU  46  -7.288  15.568   5.259
 1093    HA   GLU  46           HA       GLU  46  -5.637  17.939   4.650
 1094   1HB   GLU  46          1HB       GLU  46  -4.948  15.032   5.151
 1095   2HB   GLU  46          2HB       GLU  46  -3.751  16.285   4.821
 1096   1HG   GLU  46          1HG       GLU  46  -5.774  16.472   7.067
 1097   2HG   GLU  46          2HG       GLU  46  -4.145  15.828   7.281
 1098    H    ILE  47           H        ILE  47  -7.068  17.887   2.486
 1099    HA   ILE  47           HA       ILE  47  -5.450  16.432   0.410
 1100    HB   ILE  47           HB       ILE  47  -8.402  17.121   0.307
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.582  15.179   1.849
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.900  14.867   0.729
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.499  15.826  -1.646
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.244  15.585  -1.748
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.567  17.205  -1.906
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.121  14.341  -0.256
 1107   2HD1  ILE  47          2HD1      ILE  47  -6.798  13.221   0.922
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.622  13.492  -0.611
 1109    H    LYS  48           H        LYS  48  -4.276  17.922  -0.694
 1110    HA   LYS  48           HA       LYS  48  -5.271  20.717  -0.841
 1111   1HB   LYS  48          1HB       LYS  48  -2.610  19.436  -1.520
 1112   2HB   LYS  48          2HB       LYS  48  -2.975  21.132  -1.838
 1113   1HG   LYS  48          1HG       LYS  48  -3.311  21.584   0.499
 1114   2HG   LYS  48          2HG       LYS  48  -3.260  19.867   0.897
 1115   1HD   LYS  48          1HD       LYS  48  -1.120  21.048   1.424
 1116   2HD   LYS  48          2HD       LYS  48  -0.913  19.739   0.261
 1117   1HE   LYS  48          1HE       LYS  48  -0.652  21.219  -1.549
 1118   2HE   LYS  48          2HE       LYS  48  -1.411  22.559  -0.688
 1119   1HZ   LYS  48          1HZ       LYS  48   0.608  22.136   0.923
 1120   2HZ   LYS  48          2HZ       LYS  48   1.316  21.525  -0.495
 1121   3HZ   LYS  48          3HZ       LYS  48   0.756  23.128  -0.444
 1122    H    GLU  49           H        GLU  49  -3.843  18.328  -3.115
 1123    HA   GLU  49           HA       GLU  49  -4.935  19.792  -5.402
 1124   1HB   GLU  49          1HB       GLU  49  -2.734  18.348  -5.237
 1125   2HB   GLU  49          2HB       GLU  49  -3.811  16.998  -5.587
 1126   1HG   GLU  49          1HG       GLU  49  -2.957  17.790  -7.694
 1127   2HG   GLU  49          2HG       GLU  49  -4.639  18.311  -7.594
 1128    H    GLN  50           H        GLN  50  -7.136  19.660  -5.681
 1129    HA   GLN  50           HA       GLN  50  -8.606  17.248  -4.902
 1130   1HB   GLN  50          1HB       GLN  50  -9.581  19.501  -4.597
 1131   2HB   GLN  50          2HB       GLN  50  -9.549  19.742  -6.344
 1132   1HG   GLN  50          1HG       GLN  50 -11.123  17.969  -6.707
 1133   2HG   GLN  50          2HG       GLN  50 -10.991  17.426  -5.034
 1134   1HE2  GLN  50          2HE2      GLN  50 -10.981  20.865  -5.413
 1135   2HE2  GLN  50          1HE2      GLN  50 -12.594  21.136  -4.958
 1136    H    GLU  51           H        GLU  51  -7.158  18.503  -7.801
 1137    HA   GLU  51           HA       GLU  51  -8.849  17.040  -9.647
 1138   1HB   GLU  51          1HB       GLU  51  -6.106  18.295  -9.970
 1139   2HB   GLU  51          2HB       GLU  51  -6.976  17.520 -11.294
 1140   1HG   GLU  51          1HG       GLU  51  -8.206  19.726  -9.633
 1141   2HG   GLU  51          2HG       GLU  51  -7.267  20.055 -11.090
 1142    H    VAL  52           H        VAL  52  -6.108  16.095  -7.706
 1143    HA   VAL  52           HA       VAL  52  -5.503  13.743  -9.359
 1144    HB   VAL  52           HB       VAL  52  -4.796  14.456  -6.492
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.065  12.094  -8.238
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.088  12.577  -6.852
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.762  12.072  -6.618
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.815  15.778  -8.480
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.666  15.071  -7.345
 1150   3HG2  VAL  52          3HG2      VAL  52  -2.969  14.289  -8.896
 1151    H    VAL  53           H        VAL  53  -7.241  14.329  -6.259
 1152    HA   VAL  53           HA       VAL  53  -8.116  11.621  -5.986
 1153    HB   VAL  53           HB       VAL  53  -9.359  14.208  -5.000
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.951  11.304  -4.394
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.405  12.608  -3.297
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.078  12.552  -4.926
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.528  12.166  -3.700
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.104  13.822  -4.135
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.281  13.520  -2.857
 1160    H    ASP  54           H        ASP  54  -9.364  14.390  -7.765
 1161    HA   ASP  54           HA       ASP  54 -11.953  13.398  -8.371
 1162   1HB   ASP  54          1HB       ASP  54 -11.289  15.705  -8.875
 1163   2HB   ASP  54          2HB       ASP  54 -10.124  15.124 -10.065
 1164    H    LYS  55           H        LYS  55  -8.866  13.003 -10.146
 1165    HA   LYS  55           HA       LYS  55 -10.037  11.386 -12.214
 1166   1HB   LYS  55          1HB       LYS  55  -7.807  12.569 -12.389
 1167   2HB   LYS  55          2HB       LYS  55  -7.145  11.358 -11.289
 1168   1HG   LYS  55          1HG       LYS  55  -7.484   9.596 -12.844
 1169   2HG   LYS  55          2HG       LYS  55  -8.569  10.571 -13.837
 1170   1HD   LYS  55          1HD       LYS  55  -6.312  10.355 -14.858
 1171   2HD   LYS  55          2HD       LYS  55  -6.715  12.031 -14.485
 1172   1HE   LYS  55          1HE       LYS  55  -5.313  12.059 -12.570
 1173   2HE   LYS  55          2HE       LYS  55  -5.180  10.300 -12.541
 1174   1HZ   LYS  55          1HZ       LYS  55  -4.238  11.832 -14.876
 1175   2HZ   LYS  55          2HZ       LYS  55  -3.253  11.675 -13.500
 1176   3HZ   LYS  55          3HZ       LYS  55  -3.763  10.293 -14.346
 1177    H    VAL  56           H        VAL  56  -8.916  10.613  -8.979
 1178    HA   VAL  56           HA       VAL  56  -8.662   7.755  -9.382
 1179    HB   VAL  56           HB       VAL  56  -9.239   9.478  -6.960
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.075   6.474  -7.233
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.679   7.282  -5.716
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.298   7.433  -6.399
 1183   1HG2  VAL  56          1HG2      VAL  56  -6.965   9.572  -7.943
 1184   2HG2  VAL  56          2HG2      VAL  56  -6.947   8.809  -6.354
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.845   7.817  -7.808
 1186    H    MET  57           H        MET  57 -11.323   9.732  -7.999
 1187    HA   MET  57           HA       MET  57 -13.249   7.694  -7.858
 1188   1HB   MET  57          1HB       MET  57 -13.666  10.611  -8.597
 1189   2HB   MET  57          2HB       MET  57 -14.938   9.507  -8.074
 1190   1HG   MET  57          1HG       MET  57 -12.480  10.145  -6.422
 1191   2HG   MET  57          2HG       MET  57 -14.032  10.960  -6.229
 1192   1HE   MET  57          1HE       MET  57 -13.439  10.124  -3.702
 1193   2HE   MET  57          2HE       MET  57 -13.452   8.434  -3.203
 1194   3HE   MET  57          3HE       MET  57 -12.137   9.051  -4.213
 1195    H    GLU  58           H        GLU  58 -12.010   9.350 -10.685
 1196    HA   GLU  58           HA       GLU  58 -14.126   8.189 -12.405
 1197   1HB   GLU  58          1HB       GLU  58 -13.041  10.522 -12.782
 1198   2HB   GLU  58          2HB       GLU  58 -11.638   9.625 -13.364
 1199   1HG   GLU  58          1HG       GLU  58 -13.101   8.459 -15.006
 1200   2HG   GLU  58          2HG       GLU  58 -14.458   9.446 -14.463
 1201    H    THR  59           H        THR  59 -10.741   7.653 -11.568
 1202    HA   THR  59           HA       THR  59 -10.321   5.623 -13.605
 1203    HB   THR  59           HB       THR  59  -8.918   5.708 -10.923
 1204    HG1  THR  59           HG1      THR  59  -7.697   7.071 -12.924
 1205   1HG2  THR  59          1HG2      THR  59  -8.087   4.918 -13.728
 1206   2HG2  THR  59          2HG2      THR  59  -7.004   4.947 -12.336
 1207   3HG2  THR  59          3HG2      THR  59  -8.368   3.829 -12.369
 1208    H    LEU  60           H        LEU  60 -11.314   5.452 -10.146
 1209    HA   LEU  60           HA       LEU  60 -11.632   2.592 -10.136
 1210   1HB   LEU  60          1HB       LEU  60 -12.951   4.834  -8.585
 1211   2HB   LEU  60          2HB       LEU  60 -13.309   3.136  -8.286
 1212    HG   LEU  60           HG       LEU  60 -10.439   4.078  -8.288
 1213   1HD1  LEU  60          1HD1      LEU  60 -11.702   5.591  -6.762
 1214   2HD1  LEU  60          2HD1      LEU  60 -12.306   4.177  -5.898
 1215   3HD1  LEU  60          3HD1      LEU  60 -10.581   4.543  -5.894
 1216   1HD2  LEU  60          1HD2      LEU  60 -11.971   1.866  -6.875
 1217   2HD2  LEU  60          2HD2      LEU  60 -10.809   1.670  -8.185
 1218   3HD2  LEU  60          3HD2      LEU  60 -10.267   2.219  -6.603
 1219    H    ASP  61           H        ASP  61 -14.086   5.173 -10.557
 1220    HA   ASP  61           HA       ASP  61 -16.231   3.488 -11.243
 1221   1HB   ASP  61          1HB       ASP  61 -16.451   5.930 -10.867
 1222   2HB   ASP  61          2HB       ASP  61 -15.623   6.228 -12.396
 1223    H    GLU  62           H        GLU  62 -13.402   4.328 -13.100
 1224    HA   GLU  62           HA       GLU  62 -14.605   3.183 -15.582
 1225   1HB   GLU  62          1HB       GLU  62 -12.099   4.713 -15.004
 1226   2HB   GLU  62          2HB       GLU  62 -12.376   3.928 -16.551
 1227   1HG   GLU  62          1HG       GLU  62 -14.449   5.224 -16.858
 1228   2HG   GLU  62          2HG       GLU  62 -14.191   6.014 -15.303
 1229    H    ASP  63           H        ASP  63 -14.132   1.520 -13.489
 1230    HA   ASP  63           HA       ASP  63 -11.806   0.036 -13.203
 1231   1HB   ASP  63          1HB       ASP  63 -13.227  -1.918 -12.818
 1232   2HB   ASP  63          2HB       ASP  63 -13.959  -0.489 -12.090
 1233    H    GLY  64           H        GLY  64 -14.039   0.085 -15.918
 1234   1HA   GLY  64          1HA       GLY  64 -13.961  -0.866 -18.042
 1235   2HA   GLY  64          2HA       GLY  64 -12.229  -0.564 -17.912
 1236    H    ASP  65           H        ASP  65 -12.636  -2.661 -15.456
 1237    HA   ASP  65           HA       ASP  65 -12.147  -5.034 -17.215
 1238   1HB   ASP  65          1HB       ASP  65 -11.159  -5.966 -15.013
 1239   2HB   ASP  65          2HB       ASP  65 -10.265  -4.697 -15.850
 1240    H    GLY  66           H        GLY  66 -14.270  -4.013 -14.431
 1241   1HA   GLY  66          1HA       GLY  66 -16.462  -5.031 -14.238
 1242   2HA   GLY  66          2HA       GLY  66 -15.793  -6.526 -14.890
 1243    H    GLU  67           H        GLU  67 -13.328  -6.141 -13.180
 1244    HA   GLU  67           HA       GLU  67 -14.416  -6.434 -10.439
 1245   1HB   GLU  67          1HB       GLU  67 -12.713  -8.597 -11.723
 1246   2HB   GLU  67          2HB       GLU  67 -13.353  -8.607 -10.080
 1247   1HG   GLU  67          1HG       GLU  67 -15.672  -8.483 -11.075
 1248   2HG   GLU  67          2HG       GLU  67 -14.935  -8.729 -12.659
 1249    H    CYS  68           H        CYS  68 -12.987  -5.498  -8.979
 1250    HA   CYS  68           HA       CYS  68 -10.271  -4.778 -10.001
 1251   1HB   CYS  68          1HB       CYS  68 -11.554  -3.722  -7.475
 1252   2HB   CYS  68          2HB       CYS  68 -10.267  -2.997  -8.437
 1253    HG   CYS  68           HG       CYS  68 -12.229  -2.805 -10.374
 1254    H    ASP  69           H        ASP  69  -8.557  -5.905  -9.225
 1255    HA   ASP  69           HA       ASP  69  -8.960  -7.876  -7.092
 1256   1HB   ASP  69          1HB       ASP  69  -7.515  -8.170  -9.205
 1257   2HB   ASP  69          2HB       ASP  69  -6.325  -7.157  -8.388
 1258    H    PHE  70           H        PHE  70  -6.778  -7.937  -5.570
 1259    HA   PHE  70           HA       PHE  70  -7.048  -5.565  -3.891
 1260   1HB   PHE  70          1HB       PHE  70  -6.664  -7.941  -3.037
 1261   2HB   PHE  70          2HB       PHE  70  -5.011  -7.803  -3.633
 1262    HD1  PHE  70           HD1      PHE  70  -3.563  -5.873  -2.772
 1263    HD2  PHE  70           HD2      PHE  70  -7.274  -7.030  -0.942
 1264    HE1  PHE  70           HE1      PHE  70  -2.907  -4.691  -0.689
 1265    HE2  PHE  70           HE2      PHE  70  -6.618  -5.852   1.136
 1266    HZ   PHE  70           HZ       PHE  70  -4.436  -4.679   1.262
 1267    H    GLN  71           H        GLN  71  -4.753  -6.736  -6.275
 1268    HA   GLN  71           HA       GLN  71  -2.586  -4.975  -5.629
 1269   1HB   GLN  71          1HB       GLN  71  -2.434  -6.887  -7.239
 1270   2HB   GLN  71          2HB       GLN  71  -3.422  -5.966  -8.374
 1271   1HG   GLN  71          1HG       GLN  71  -1.740  -4.185  -8.434
 1272   2HG   GLN  71          2HG       GLN  71  -0.761  -5.048  -7.247
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.535  -7.580  -8.061
 1274   2HE2  GLN  71          1HE2      GLN  71   0.011  -7.713  -9.662
 1275    H    GLU  72           H        GLU  72  -5.528  -4.544  -7.563
 1276    HA   GLU  72           HA       GLU  72  -4.785  -1.895  -8.499
 1277   1HB   GLU  72          1HB       GLU  72  -7.612  -2.941  -8.263
 1278   2HB   GLU  72          2HB       GLU  72  -6.971  -1.789  -9.434
 1279   1HG   GLU  72          1HG       GLU  72  -5.531  -3.598 -10.372
 1280   2HG   GLU  72          2HG       GLU  72  -6.290  -4.738  -9.261
 1281    H    PHE  73           H        PHE  73  -6.207  -3.147  -5.605
 1282    HA   PHE  73           HA       PHE  73  -7.312  -0.566  -4.673
 1283   1HB   PHE  73          1HB       PHE  73  -8.381  -2.506  -3.744
 1284   2HB   PHE  73          2HB       PHE  73  -6.837  -3.280  -3.404
 1285    HD1  PHE  73           HD1      PHE  73  -8.303   0.110  -2.668
 1286    HD2  PHE  73           HD2      PHE  73  -6.440  -3.434  -1.104
 1287    HE1  PHE  73           HE1      PHE  73  -8.322   1.100  -0.396
 1288    HE2  PHE  73           HE2      PHE  73  -6.461  -2.442   1.166
 1289    HZ   PHE  73           HZ       PHE  73  -7.402  -0.175   1.521
 1290    H    MET  74           H        MET  74  -4.266  -2.341  -4.092
 1291    HA   MET  74           HA       MET  74  -3.372  -0.326  -2.217
 1292   1HB   MET  74          1HB       MET  74  -2.336  -2.750  -3.113
 1293   2HB   MET  74          2HB       MET  74  -1.249  -1.592  -3.874
 1294   1HG   MET  74          1HG       MET  74  -0.349  -2.182  -1.693
 1295   2HG   MET  74          2HG       MET  74  -0.925  -0.516  -1.626
 1296   1HE   MET  74          1HE       MET  74  -1.652   0.137   0.502
 1297   2HE   MET  74          2HE       MET  74  -2.244  -0.926   1.775
 1298   3HE   MET  74          3HE       MET  74  -0.631  -1.172   1.094
 1299    H    ALA  75           H        ALA  75  -2.858  -0.634  -5.791
 1300    HA   ALA  75           HA       ALA  75  -1.359   1.733  -6.115
 1301   1HB   ALA  75          1HB       ALA  75  -3.515   0.560  -7.893
 1302   2HB   ALA  75          2HB       ALA  75  -2.382   1.818  -8.385
 1303   3HB   ALA  75          3HB       ALA  75  -1.789   0.209  -7.973
 1304    H    PHE  76           H        PHE  76  -4.935   1.457  -5.859
 1305    HA   PHE  76           HA       PHE  76  -5.279   4.305  -6.274
 1306   1HB   PHE  76          1HB       PHE  76  -7.113   2.279  -4.954
 1307   2HB   PHE  76          2HB       PHE  76  -7.568   3.945  -5.292
 1308    HD1  PHE  76           HD1      PHE  76  -6.791   4.630  -7.907
 1309    HD2  PHE  76           HD2      PHE  76  -7.995   0.753  -6.481
 1310    HE1  PHE  76           HE1      PHE  76  -7.421   3.976 -10.204
 1311    HE2  PHE  76           HE2      PHE  76  -8.620   0.105  -8.787
 1312    HZ   PHE  76           HZ       PHE  76  -8.335   1.716 -10.649
 1313    H    VAL  77           H        VAL  77  -4.703   2.308  -3.445
 1314    HA   VAL  77           HA       VAL  77  -5.319   4.342  -1.498
 1315    HB   VAL  77           HB       VAL  77  -3.559   1.878  -1.387
 1316   1HG1  VAL  77          1HG1      VAL  77  -4.264   3.898   0.753
 1317   2HG1  VAL  77          2HG1      VAL  77  -3.778   2.247   1.142
 1318   3HG1  VAL  77          3HG1      VAL  77  -2.663   3.317   0.292
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.126   1.748  -1.627
 1320   2HG2  VAL  77          2HG2      VAL  77  -5.401   0.856  -0.291
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.191   2.404   0.008
 1322    H    SER  78           H        SER  78  -2.389   3.506  -3.305
 1323    HA   SER  78           HA       SER  78  -0.649   5.262  -1.807
 1324   1HB   SER  78          1HB       SER  78   0.996   4.717  -3.390
 1325   2HB   SER  78          2HB       SER  78  -0.049   3.299  -3.418
 1326    HG   SER  78           HG       SER  78  -0.688   3.814  -5.368
 1327    H    MET  79           H        MET  79  -2.124   5.618  -5.070
 1328    HA   MET  79           HA       MET  79  -1.247   8.215  -5.601
 1329   1HB   MET  79          1HB       MET  79  -3.852   6.859  -6.330
 1330   2HB   MET  79          2HB       MET  79  -3.338   8.404  -7.007
 1331   1HG   MET  79          1HG       MET  79  -1.202   7.278  -7.742
 1332   2HG   MET  79          2HG       MET  79  -1.911   5.743  -7.245
 1333   1HE   MET  79          1HE       MET  79  -3.882   4.577  -8.334
 1334   2HE   MET  79          2HE       MET  79  -3.866   4.592 -10.096
 1335   3HE   MET  79          3HE       MET  79  -2.366   4.329  -9.195
 1336    H    VAL  80           H        VAL  80  -4.314   7.283  -4.038
 1337    HA   VAL  80           HA       VAL  80  -5.241   9.919  -3.536
 1338    HB   VAL  80           HB       VAL  80  -5.730   7.342  -2.011
 1339   1HG1  VAL  80          1HG1      VAL  80  -6.977  10.086  -1.743
 1340   2HG1  VAL  80          2HG1      VAL  80  -7.798   8.620  -1.205
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.264   9.092  -0.474
 1342   1HG2  VAL  80          1HG2      VAL  80  -7.365   8.876  -4.056
 1343   2HG2  VAL  80          2HG2      VAL  80  -6.511   7.361  -4.349
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.882   7.401  -3.238
 1345    H    THR  81           H        THR  81  -3.244   7.767  -1.490
 1346    HA   THR  81           HA       THR  81  -3.084   9.605   0.717
 1347    HB   THR  81           HB       THR  81  -1.009   8.159   1.264
 1348    HG1  THR  81           HG1      THR  81  -1.336   7.499  -1.216
 1349   1HG2  THR  81          1HG2      THR  81  -3.802   7.072   0.917
 1350   2HG2  THR  81          2HG2      THR  81  -2.524   6.130   1.685
 1351   3HG2  THR  81          3HG2      THR  81  -3.036   7.662   2.392
 1352    H    THR  82           H        THR  82  -0.990   9.017  -2.108
 1353    HA   THR  82           HA       THR  82   1.161  10.698  -1.355
 1354    HB   THR  82           HB       THR  82   1.421  11.005  -3.904
 1355    HG1  THR  82           HG1      THR  82  -1.052  10.184  -3.815
 1356   1HG2  THR  82          1HG2      THR  82   1.232   8.256  -2.644
 1357   2HG2  THR  82          2HG2      THR  82   2.003   8.578  -4.197
 1358   3HG2  THR  82          3HG2      THR  82   2.658   9.292  -2.723
 1359    H    ALA  83           H        ALA  83  -1.749  11.545  -3.280
 1360    HA   ALA  83           HA       ALA  83  -1.181  14.277  -3.635
 1361   1HB   ALA  83          1HB       ALA  83  -3.156  12.892  -4.547
 1362   2HB   ALA  83          2HB       ALA  83  -3.964  13.268  -3.026
 1363   3HB   ALA  83          3HB       ALA  83  -3.485  14.570  -4.117
 1364    H    CYS  84           H        CYS  84  -2.343  12.581  -0.784
 1365    HA   CYS  84           HA       CYS  84  -3.042  15.019   0.656
 1366   1HB   CYS  84          1HB       CYS  84  -4.122  12.914   1.261
 1367   2HB   CYS  84          2HB       CYS  84  -2.557  12.181   1.615
 1368    HG   CYS  84           HG       CYS  84  -2.431  14.307   3.450
 1369    H    HIS  85           H        HIS  85  -1.369  16.425   1.047
 1370    HA   HIS  85           HA       HIS  85   1.372  15.687   1.310
 1371   1HB   HIS  85          1HB       HIS  85   1.706  17.953   2.195
 1372   2HB   HIS  85          2HB       HIS  85   0.606  17.997   0.818
 1373    HD1  HIS  85           HD1      HIS  85  -2.070  17.446   1.852
 1374    HD2  HIS  85           HD2      HIS  85   0.667  19.596   4.147
 1375    HE1  HIS  85           HE1      HIS  85  -3.426  18.753   3.545
 1376    H    GLU  86           H        GLU  86   1.832  17.238   3.849
 1377    HA   GLU  86           HA       GLU  86   2.180  16.724   6.111
 1378   1HB   GLU  86          1HB       GLU  86  -0.426  16.769   5.899
 1379   2HB   GLU  86          2HB       GLU  86  -0.310  15.014   6.001
 1380   1HG   GLU  86          1HG       GLU  86   0.947  15.244   8.135
 1381   2HG   GLU  86          2HG       GLU  86   0.754  16.994   8.040
 1382    H    PHE  87           H        PHE  87   2.657  14.675   3.709
 1383    HA   PHE  87           HA       PHE  87   2.738  12.097   5.018
 1384   1HB   PHE  87          1HB       PHE  87   2.780  12.736   2.456
 1385   2HB   PHE  87          2HB       PHE  87   4.523  12.814   2.692
 1386    HD1  PHE  87           HD1      PHE  87   5.557  10.749   4.024
 1387    HD2  PHE  87           HD2      PHE  87   1.829  10.671   1.891
 1388    HE1  PHE  87           HE1      PHE  87   5.696   8.279   3.870
 1389    HE2  PHE  87           HE2      PHE  87   1.968   8.201   1.739
 1390    HZ   PHE  87           HZ       PHE  87   3.901   7.006   2.730
 1391    H    PHE  88           H        PHE  88   5.405  14.278   4.010
 1392    HA   PHE  88           HA       PHE  88   7.152  13.012   6.059
 1393   1HB   PHE  88          1HB       PHE  88   7.955  15.039   3.966
 1394   2HB   PHE  88          2HB       PHE  88   8.999  13.936   4.862
 1395    HD1  PHE  88           HD1      PHE  88   8.197  11.354   4.671
 1396    HD2  PHE  88           HD2      PHE  88   7.465  14.427   1.759
 1397    HE1  PHE  88           HE1      PHE  88   7.900   9.622   2.918
 1398    HE2  PHE  88           HE2      PHE  88   7.170  12.696   0.008
 1399    HZ   PHE  88           HZ       PHE  88   7.387  10.295   0.587
 1400    H    GLU  89           H        GLU  89   5.934  16.170   5.015
 1401    HA   GLU  89           HA       GLU  89   7.125  17.491   7.363
 1402   1HB   GLU  89          1HB       GLU  89   5.276  18.548   5.199
 1403   2HB   GLU  89          2HB       GLU  89   6.066  19.530   6.433
 1404   1HG   GLU  89          1HG       GLU  89   8.278  18.769   5.592
 1405   2HG   GLU  89          2HG       GLU  89   7.461  17.861   4.320
 1406    H    HIS  90           H        HIS  90   5.720  15.784   8.640
 1407    HA   HIS  90           HA       HIS  90   2.881  16.366   8.827
 1408   1HB   HIS  90          1HB       HIS  90   3.952  14.139   9.405
 1409   2HB   HIS  90          2HB       HIS  90   4.604  14.905  10.853
 1410    HD1  HIS  90           HD1      HIS  90   2.800  12.739  11.593
 1411    HD2  HIS  90           HD2      HIS  90   1.267  16.484  10.591
 1412    HE1  HIS  90           HE1      HIS  90   0.483  12.859  12.608
 1413    H    GLU  91           H        GLU  91   2.907  18.670   9.227
 1414    HA   GLU  91           HA       GLU  91   4.310  19.914  11.368
 1415   1HB   GLU  91          1HB       GLU  91   2.601  21.718  11.163
 1416   2HB   GLU  91          2HB       GLU  91   3.259  21.235   9.602
 1417   1HG   GLU  91          1HG       GLU  91   0.935  21.318   9.210
 1418   2HG   GLU  91          2HG       GLU  91   1.239  19.604   9.484
  Start of MODEL   13
    1   1H    MET   0          1H        MET   0  -9.204   6.482  12.248
    2   2H    MET   0          2H        MET   0 -10.403   7.599  11.798
    3   3H    MET   0          3H        MET   0  -9.170   8.065  12.864
    4    HA   MET   0           HA       MET   0 -10.213   7.254  14.641
    5   1HB   MET   0          1HB       MET   0 -12.046   8.422  13.402
    6   2HB   MET   0          2HB       MET   0 -12.496   6.878  12.679
    7   1HG   MET   0          1HG       MET   0 -13.038   5.943  14.829
    8   2HG   MET   0          2HG       MET   0 -12.350   7.334  15.667
    9   1HE   MET   0          1HE       MET   0 -15.064   6.136  16.261
   10   2HE   MET   0          2HE       MET   0 -14.619   7.632  17.079
   11   3HE   MET   0          3HE       MET   0 -16.203   7.489  16.321
   12    H    SER   1           H        SER   1 -10.604   5.139  11.828
   13    HA   SER   1           HA       SER   1 -11.244   2.823  13.514
   14   1HB   SER   1          1HB       SER   1 -11.598   1.662  11.516
   15   2HB   SER   1          2HB       SER   1 -11.939   3.315  11.008
   16    HG   SER   1           HG       SER   1 -10.223   3.265   9.790
   17    H    GLU   2           H        GLU   2  -9.829   0.833  13.356
   18    HA   GLU   2           HA       GLU   2  -7.207   1.367  14.268
   19   1HB   GLU   2          1HB       GLU   2  -8.136  -1.151  12.853
   20   2HB   GLU   2          2HB       GLU   2  -6.786  -1.011  13.981
   21   1HG   GLU   2          1HG       GLU   2  -8.371  -0.310  15.762
   22   2HG   GLU   2          2HG       GLU   2  -9.708  -0.532  14.632
   23    H    LEU   3           H        LEU   3  -8.449   0.901  11.004
   24    HA   LEU   3           HA       LEU   3  -5.997   0.503   9.647
   25   1HB   LEU   3          1HB       LEU   3  -8.509   0.537   8.794
   26   2HB   LEU   3          2HB       LEU   3  -8.148   2.216   8.412
   27    HG   LEU   3           HG       LEU   3  -6.581  -0.199   7.449
   28   1HD1  LEU   3          1HD1      LEU   3  -8.900   0.271   6.456
   29   2HD1  LEU   3          2HD1      LEU   3  -8.201   1.758   5.813
   30   3HD1  LEU   3          3HD1      LEU   3  -7.558   0.194   5.314
   31   1HD2  LEU   3          1HD2      LEU   3  -6.185   2.784   7.170
   32   2HD2  LEU   3          2HD2      LEU   3  -4.999   1.544   7.583
   33   3HD2  LEU   3          3HD2      LEU   3  -5.587   1.682   5.928
   34    H    GLU   4           H        GLU   4  -7.718   3.607  10.250
   35    HA   GLU   4           HA       GLU   4  -5.817   5.313   9.115
   36   1HB   GLU   4          1HB       GLU   4  -7.619   5.664  11.518
   37   2HB   GLU   4          2HB       GLU   4  -6.582   6.968  10.939
   38   1HG   GLU   4          1HG       GLU   4  -8.787   7.199   9.924
   39   2HG   GLU   4          2HG       GLU   4  -7.627   6.736   8.678
   40    H    LYS   5           H        LYS   5  -5.901   4.039  12.434
   41    HA   LYS   5           HA       LYS   5  -3.640   5.267  13.542
   42   1HB   LYS   5          1HB       LYS   5  -4.411   2.363  13.891
   43   2HB   LYS   5          2HB       LYS   5  -3.474   3.346  15.009
   44   1HG   LYS   5          1HG       LYS   5  -6.290   4.102  14.189
   45   2HG   LYS   5          2HG       LYS   5  -5.969   3.036  15.553
   46   1HD   LYS   5          1HD       LYS   5  -4.440   4.857  16.470
   47   2HD   LYS   5          2HD       LYS   5  -5.100   5.917  15.224
   48   1HE   LYS   5          1HE       LYS   5  -6.328   6.186  17.342
   49   2HE   LYS   5          2HE       LYS   5  -7.375   5.524  16.087
   50   1HZ   LYS   5          1HZ       LYS   5  -6.094   3.398  17.376
   51   2HZ   LYS   5          2HZ       LYS   5  -6.739   4.415  18.575
   52   3HZ   LYS   5          3HZ       LYS   5  -7.748   3.776  17.366
   53    H    ALA   6           H        ALA   6  -3.833   2.327  11.556
   54    HA   ALA   6           HA       ALA   6  -0.958   1.869  11.523
   55   1HB   ALA   6          1HB       ALA   6  -3.394   0.647  10.280
   56   2HB   ALA   6          2HB       ALA   6  -1.840   0.305   9.524
   57   3HB   ALA   6          3HB       ALA   6  -2.116  -0.127  11.211
   58    H    MET   7           H        MET   7  -3.176   3.650   9.423
   59    HA   MET   7           HA       MET   7  -1.373   3.738   7.176
   60   1HB   MET   7          1HB       MET   7  -3.900   4.449   7.356
   61   2HB   MET   7          2HB       MET   7  -3.246   6.011   7.843
   62   1HG   MET   7          1HG       MET   7  -3.537   6.102   5.461
   63   2HG   MET   7          2HG       MET   7  -1.804   5.929   5.745
   64   1HE   MET   7          1HE       MET   7  -2.422   5.499   3.081
   65   2HE   MET   7          2HE       MET   7  -0.899   4.799   3.620
   66   3HE   MET   7          3HE       MET   7  -1.973   3.861   2.587
   67    H    VAL   8           H        VAL   8  -1.979   6.044   9.839
   68    HA   VAL   8           HA       VAL   8   0.077   7.898   9.149
   69    HB   VAL   8           HB       VAL   8  -0.827   7.233  11.961
   70   1HG1  VAL   8          1HG1      VAL   8   1.123   8.821  11.530
   71   2HG1  VAL   8          2HG1      VAL   8  -0.040   9.888  10.742
   72   3HG1  VAL   8          3HG1      VAL   8  -0.221   9.493  12.452
   73   1HG2  VAL   8          1HG2      VAL   8  -2.784   7.541  10.457
   74   2HG2  VAL   8          2HG2      VAL   8  -2.631   8.863  11.612
   75   3HG2  VAL   8          3HG2      VAL   8  -2.123   9.090   9.939
   76    H    ALA   9           H        ALA   9   0.135   4.893  11.026
   77    HA   ALA   9           HA       ALA   9   2.732   5.128  12.139
   78   1HB   ALA   9          1HB       ALA   9   1.022   3.322  12.623
   79   2HB   ALA   9          2HB       ALA   9   1.484   2.575  11.094
   80   3HB   ALA   9          3HB       ALA   9   2.669   2.734  12.391
   81    H    LEU  10           H        LEU  10   1.697   3.730   9.015
   82    HA   LEU  10           HA       LEU  10   4.104   2.814   8.004
   83   1HB   LEU  10          1HB       LEU  10   1.947   4.393   6.588
   84   2HB   LEU  10          2HB       LEU  10   3.273   3.609   5.738
   85    HG   LEU  10           HG       LEU  10   1.382   2.147   7.609
   86   1HD1  LEU  10          1HD1      LEU  10   0.249   3.152   5.585
   87   2HD1  LEU  10          2HD1      LEU  10   1.325   2.182   4.578
   88   3HD1  LEU  10          3HD1      LEU  10   0.176   1.392   5.658
   89   1HD2  LEU  10          1HD2      LEU  10   3.644   1.333   5.783
   90   2HD2  LEU  10          2HD2      LEU  10   3.260   0.761   7.406
   91   3HD2  LEU  10          3HD2      LEU  10   2.307   0.214   6.033
   92    H    ILE  11           H        ILE  11   2.966   6.202   8.049
   93    HA   ILE  11           HA       ILE  11   5.279   7.281   6.722
   94    HB   ILE  11           HB       ILE  11   3.245   8.507   8.608
   95   1HG1  ILE  11          1HG1      ILE  11   2.561   9.675   6.508
   96   2HG1  ILE  11          2HG1      ILE  11   3.785   8.761   5.629
   97   1HG2  ILE  11          1HG2      ILE  11   5.638   9.770   7.250
   98   2HG2  ILE  11          2HG2      ILE  11   4.240  10.713   7.766
   99   3HG2  ILE  11          3HG2      ILE  11   5.202   9.836   8.957
  100   1HD1  ILE  11          1HD1      ILE  11   1.727   7.311   7.281
  101   2HD1  ILE  11          2HD1      ILE  11   1.324   7.875   5.660
  102   3HD1  ILE  11          3HD1      ILE  11   2.646   6.731   5.890
  103    H    ASP  12           H        ASP  12   4.451   6.665  10.104
  104    HA   ASP  12           HA       ASP  12   6.571   7.863  11.482
  105   1HB   ASP  12          1HB       ASP  12   4.591   6.505  12.386
  106   2HB   ASP  12          2HB       ASP  12   5.603   5.082  12.140
  107    H    VAL  13           H        VAL  13   6.467   4.525  10.173
  108    HA   VAL  13           HA       VAL  13   9.305   4.126  10.706
  109    HB   VAL  13           HB       VAL  13   7.257   2.477   9.186
  110   1HG1  VAL  13          1HG1      VAL  13  10.164   1.960   9.860
  111   2HG1  VAL  13          2HG1      VAL  13   9.030   0.648   9.535
  112   3HG1  VAL  13          3HG1      VAL  13   9.375   1.845   8.286
  113   1HG2  VAL  13          1HG2      VAL  13   8.434   2.373  11.977
  114   2HG2  VAL  13          2HG2      VAL  13   6.738   2.524  11.521
  115   3HG2  VAL  13          3HG2      VAL  13   7.590   1.005  11.255
  116    H    PHE  14           H        PHE  14   7.447   4.666   7.672
  117    HA   PHE  14           HA       PHE  14   9.693   4.333   5.992
  118   1HB   PHE  14          1HB       PHE  14   7.384   4.614   5.116
  119   2HB   PHE  14          2HB       PHE  14   7.432   6.316   5.580
  120    HD1  PHE  14           HD1      PHE  14   8.944   3.748   3.368
  121    HD2  PHE  14           HD2      PHE  14   8.668   7.935   4.292
  122    HE1  PHE  14           HE1      PHE  14  10.110   4.294   1.247
  123    HE2  PHE  14           HE2      PHE  14   9.834   8.480   2.167
  124    HZ   PHE  14           HZ       PHE  14  10.554   6.659   0.646
  125    H    HIS  15           H        HIS  15   8.633   7.085   7.922
  126    HA   HIS  15           HA       HIS  15  10.667   8.882   6.852
  127   1HB   HIS  15          1HB       HIS  15   8.430   9.579   7.889
  128   2HB   HIS  15          2HB       HIS  15   9.161   9.219   9.454
  129    HD1  HIS  15           HD1      HIS  15  10.559  11.000   6.375
  130    HD2  HIS  15           HD2      HIS  15  10.010  11.650  10.456
  131    HE1  HIS  15           HE1      HIS  15  11.604  13.249   6.889
  132    H    GLN  16           H        GLN  16  10.386   6.660   9.557
  133    HA   GLN  16           HA       GLN  16  12.468   7.580  11.207
  134   1HB   GLN  16          1HB       GLN  16  10.904   5.626  11.662
  135   2HB   GLN  16          2HB       GLN  16  11.938   4.655  10.613
  136   1HG   GLN  16          1HG       GLN  16  12.748   4.274  12.822
  137   2HG   GLN  16          2HG       GLN  16  13.890   5.405  12.096
  138   1HE2  GLN  16          2HE2      GLN  16  14.440   6.998  13.586
  139   2HE2  GLN  16          1HE2      GLN  16  13.369   7.714  14.691
  140    H    TYR  17           H        TYR  17  12.684   5.470   8.336
  141    HA   TYR  17           HA       TYR  17  15.556   5.190   8.529
  142   1HB   TYR  17          1HB       TYR  17  13.523   4.686   6.351
  143   2HB   TYR  17          2HB       TYR  17  15.249   4.536   6.023
  144    HD1  TYR  17           HD1      TYR  17  12.526   3.328   8.274
  145    HD2  TYR  17           HD2      TYR  17  16.451   2.605   6.687
  146    HE1  TYR  17           HE1      TYR  17  12.523   1.066   9.294
  147    HE2  TYR  17           HE2      TYR  17  16.449   0.345   7.706
  148    HH   TYR  17           HH       TYR  17  13.959  -1.275   8.574
  149    H    SER  18           H        SER  18  13.420   7.220   6.505
  150    HA   SER  18           HA       SER  18  15.786   8.803   5.640
  151   1HB   SER  18          1HB       SER  18  14.391   8.311   3.804
  152   2HB   SER  18          2HB       SER  18  12.920   8.618   4.723
  153    HG   SER  18           HG       SER  18  13.062  10.590   4.039
  154    H    GLY  19           H        GLY  19  15.646   9.401   8.206
  155   1HA   GLY  19          1HA       GLY  19  14.028  11.924   8.425
  156   2HA   GLY  19          2HA       GLY  19  14.437  10.904   9.810
  157    H    ARG  20           H        ARG  20  17.107  10.469   8.262
  158    HA   ARG  20           HA       ARG  20  18.748  12.361   9.724
  159   1HB   ARG  20          1HB       ARG  20  19.502  10.934   7.167
  160   2HB   ARG  20          2HB       ARG  20  20.564  11.454   8.476
  161   1HG   ARG  20          1HG       ARG  20  19.265   9.858   9.986
  162   2HG   ARG  20          2HG       ARG  20  18.544   9.205   8.515
  163   1HD   ARG  20          1HD       ARG  20  21.461   9.210   9.308
  164   2HD   ARG  20          2HD       ARG  20  20.433   7.820   8.959
  165    HE   ARG  20           HE       ARG  20  20.456   9.356   6.611
  166   1HH1  ARG  20          1HH1      ARG  20  22.128   6.910   8.216
  167   2HH1  ARG  20          2HH1      ARG  20  23.499   6.917   7.158
  168   1HH2  ARG  20          1HH2      ARG  20  22.479   9.742   5.422
  169   2HH2  ARG  20          2HH2      ARG  20  23.699   8.522   5.576
  170    H    GLU  21           H        GLU  21  17.233  12.521   6.524
  171    HA   GLU  21           HA       GLU  21  17.958  15.395   6.536
  172   1HB   GLU  21          1HB       GLU  21  18.723  13.512   4.286
  173   2HB   GLU  21          2HB       GLU  21  18.805  15.272   4.193
  174   1HG   GLU  21          1HG       GLU  21  20.285  15.186   6.268
  175   2HG   GLU  21          2HG       GLU  21  20.378  13.442   6.016
  176    H    GLY  22           H        GLY  22  16.313  12.772   4.732
  177   1HA   GLY  22          1HA       GLY  22  14.322  12.854   3.479
  178   2HA   GLY  22          2HA       GLY  22  13.762  13.923   4.755
  179    H    ASP  23           H        ASP  23  16.536  15.142   3.220
  180    HA   ASP  23           HA       ASP  23  15.382  17.538   2.346
  181   1HB   ASP  23          1HB       ASP  23  17.853  17.031   2.407
  182   2HB   ASP  23          2HB       ASP  23  17.648  16.113   0.915
  183    H    LYS  24           H        LYS  24  16.063  14.677   0.304
  184    HA   LYS  24           HA       LYS  24  14.182  15.711  -1.734
  185   1HB   LYS  24          1HB       LYS  24  14.953  13.404  -2.826
  186   2HB   LYS  24          2HB       LYS  24  16.017  14.807  -2.851
  187   1HG   LYS  24          1HG       LYS  24  17.200  12.749  -2.126
  188   2HG   LYS  24          2HG       LYS  24  17.206  13.990  -0.876
  189   1HD   LYS  24          1HD       LYS  24  15.490  12.876   0.367
  190   2HD   LYS  24          2HD       LYS  24  15.125  11.794  -0.978
  191   1HE   LYS  24          1HE       LYS  24  17.704  11.858   0.618
  192   2HE   LYS  24          2HE       LYS  24  16.457  10.615   0.709
  193   1HZ   LYS  24          1HZ       LYS  24  16.839  10.325  -1.759
  194   2HZ   LYS  24          2HZ       LYS  24  18.253  11.244  -1.556
  195   3HZ   LYS  24          3HZ       LYS  24  18.075   9.772  -0.732
  196    H    HIS  25           H        HIS  25  12.873  13.652  -2.697
  197    HA   HIS  25           HA       HIS  25  11.600  12.162  -0.427
  198   1HB   HIS  25          1HB       HIS  25  10.140  13.454  -2.760
  199   2HB   HIS  25          2HB       HIS  25   9.402  12.542  -1.443
  200    HD1  HIS  25           HD1      HIS  25  11.753  15.550  -1.714
  201    HD2  HIS  25           HD2      HIS  25   8.485  14.241   0.518
  202    HE1  HIS  25           HE1      HIS  25  11.201  17.414  -0.091
  203    H    LYS  26           H        LYS  26  13.615  11.132  -1.968
  204    HA   LYS  26           HA       LYS  26  12.182   9.165  -3.698
  205   1HB   LYS  26          1HB       LYS  26  14.871  10.433  -4.285
  206   2HB   LYS  26          2HB       LYS  26  14.068   9.206  -5.264
  207   1HG   LYS  26          1HG       LYS  26  12.174  10.752  -5.644
  208   2HG   LYS  26          2HG       LYS  26  12.992  11.982  -4.680
  209   1HD   LYS  26          1HD       LYS  26  14.922  11.876  -6.274
  210   2HD   LYS  26          2HD       LYS  26  13.983  10.769  -7.276
  211   1HE   LYS  26          1HE       LYS  26  13.779  13.088  -8.097
  212   2HE   LYS  26          2HE       LYS  26  12.224  12.480  -7.528
  213   1HZ   LYS  26          1HZ       LYS  26  13.970  13.889  -5.639
  214   2HZ   LYS  26          2HZ       LYS  26  13.102  14.802  -6.774
  215   3HZ   LYS  26          3HZ       LYS  26  12.274  13.798  -5.682
  216    H    LEU  27           H        LEU  27  13.122   7.039  -3.647
  217    HA   LEU  27           HA       LEU  27  15.238   6.610  -1.553
  218   1HB   LEU  27          1HB       LEU  27  12.929   5.878  -0.851
  219   2HB   LEU  27          2HB       LEU  27  12.926   4.759  -2.212
  220    HG   LEU  27           HG       LEU  27  15.009   3.711  -1.299
  221   1HD1  LEU  27          1HD1      LEU  27  14.581   5.830   0.795
  222   2HD1  LEU  27          2HD1      LEU  27  15.239   4.274   1.300
  223   3HD1  LEU  27          3HD1      LEU  27  16.086   5.235   0.093
  224   1HD2  LEU  27          1HD2      LEU  27  12.674   2.874  -0.827
  225   2HD2  LEU  27          2HD2      LEU  27  13.854   2.443   0.411
  226   3HD2  LEU  27          3HD2      LEU  27  12.722   3.765   0.695
  227    H    LYS  28           H        LYS  28  16.892   5.165  -2.164
  228    HA   LYS  28           HA       LYS  28  16.934   4.497  -5.036
  229   1HB   LYS  28          1HB       LYS  28  19.041   4.207  -2.870
  230   2HB   LYS  28          2HB       LYS  28  19.299   3.804  -4.568
  231   1HG   LYS  28          1HG       LYS  28  18.830   6.104  -5.229
  232   2HG   LYS  28          2HG       LYS  28  18.444   6.534  -3.562
  233   1HD   LYS  28          1HD       LYS  28  20.733   6.052  -2.867
  234   2HD   LYS  28          2HD       LYS  28  21.137   5.498  -4.492
  235   1HE   LYS  28          1HE       LYS  28  20.888   7.688  -5.409
  236   2HE   LYS  28          2HE       LYS  28  20.106   8.287  -3.946
  237   1HZ   LYS  28          1HZ       LYS  28  22.810   7.164  -3.753
  238   2HZ   LYS  28          2HZ       LYS  28  22.621   8.732  -4.379
  239   3HZ   LYS  28          3HZ       LYS  28  22.074   8.368  -2.812
  240    H    LYS  29           H        LYS  29  17.183   2.316  -5.812
  241    HA   LYS  29           HA       LYS  29  15.701   0.305  -4.485
  242   1HB   LYS  29          1HB       LYS  29  16.531  -1.207  -6.162
  243   2HB   LYS  29          2HB       LYS  29  16.321   0.365  -6.932
  244   1HG   LYS  29          1HG       LYS  29  18.790   0.795  -6.407
  245   2HG   LYS  29          2HG       LYS  29  18.901  -0.920  -6.013
  246   1HD   LYS  29          1HD       LYS  29  17.834  -1.325  -8.337
  247   2HD   LYS  29          2HD       LYS  29  18.261   0.352  -8.670
  248   1HE   LYS  29          1HE       LYS  29  20.111  -1.945  -8.022
  249   2HE   LYS  29          2HE       LYS  29  20.111  -0.918  -9.456
  250   1HZ   LYS  29          1HZ       LYS  29  20.365   0.786  -7.304
  251   2HZ   LYS  29          2HZ       LYS  29  21.408  -0.513  -6.967
  252   3HZ   LYS  29          3HZ       LYS  29  21.572   0.360  -8.417
  253    H    SER  30           H        SER  30  19.207   0.872  -4.540
  254    HA   SER  30           HA       SER  30  20.045  -1.460  -3.187
  255   1HB   SER  30          1HB       SER  30  21.295   1.258  -2.786
  256   2HB   SER  30          2HB       SER  30  22.086  -0.315  -2.759
  257    HG   SER  30           HG       SER  30  21.153   1.207  -4.917
  258    H    GLU  31           H        GLU  31  18.908   1.630  -1.838
  259    HA   GLU  31           HA       GLU  31  19.433   0.719   0.879
  260   1HB   GLU  31          1HB       GLU  31  18.023   3.148  -0.248
  261   2HB   GLU  31          2HB       GLU  31  18.048   2.820   1.485
  262   1HG   GLU  31          1HG       GLU  31  20.507   2.790   1.461
  263   2HG   GLU  31          2HG       GLU  31  20.502   3.082  -0.279
  264    H    LEU  32           H        LEU  32  16.685   0.873  -1.307
  265    HA   LEU  32           HA       LEU  32  14.635   0.246   0.590
  266   1HB   LEU  32          1HB       LEU  32  13.992   1.008  -1.616
  267   2HB   LEU  32          2HB       LEU  32  14.886  -0.300  -2.384
  268    HG   LEU  32           HG       LEU  32  13.334  -1.954  -1.498
  269   1HD1  LEU  32          1HD1      LEU  32  12.203   0.424  -0.011
  270   2HD1  LEU  32          2HD1      LEU  32  11.262  -1.043  -0.274
  271   3HD1  LEU  32          3HD1      LEU  32  12.754  -1.111   0.654
  272   1HD2  LEU  32          1HD2      LEU  32  12.761  -0.564  -3.569
  273   2HD2  LEU  32          2HD2      LEU  32  11.408  -1.376  -2.782
  274   3HD2  LEU  32          3HD2      LEU  32  11.668   0.350  -2.529
  275    H    LYS  33           H        LYS  33  16.749  -1.851  -1.413
  276    HA   LYS  33           HA       LYS  33  15.603  -4.296  -0.732
  277   1HB   LYS  33          1HB       LYS  33  17.500  -4.018  -2.327
  278   2HB   LYS  33          2HB       LYS  33  18.579  -3.735  -0.961
  279   1HG   LYS  33          1HG       LYS  33  18.063  -5.964  -0.067
  280   2HG   LYS  33          2HG       LYS  33  16.943  -6.251  -1.399
  281   1HD   LYS  33          1HD       LYS  33  18.856  -5.910  -2.995
  282   2HD   LYS  33          2HD       LYS  33  19.938  -5.833  -1.603
  283   1HE   LYS  33          1HE       LYS  33  19.245  -8.091  -0.920
  284   2HE   LYS  33          2HE       LYS  33  18.129  -8.171  -2.283
  285   1HZ   LYS  33          1HZ       LYS  33  20.700  -7.430  -3.182
  286   2HZ   LYS  33          2HZ       LYS  33  20.812  -8.853  -2.260
  287   3HZ   LYS  33          3HZ       LYS  33  19.775  -8.787  -3.605
  288    H    GLU  34           H        GLU  34  18.331  -2.709   0.961
  289    HA   GLU  34           HA       GLU  34  18.545  -4.443   3.145
  290   1HB   GLU  34          1HB       GLU  34  18.730  -1.411   3.217
  291   2HB   GLU  34          2HB       GLU  34  19.341  -2.492   4.470
  292   1HG   GLU  34          1HG       GLU  34  20.862  -3.542   2.857
  293   2HG   GLU  34          2HG       GLU  34  20.229  -2.514   1.571
  294    H    LEU  35           H        LEU  35  16.100  -1.938   2.590
  295    HA   LEU  35           HA       LEU  35  14.879  -2.142   5.207
  296   1HB   LEU  35          1HB       LEU  35  14.351  -0.779   2.668
  297   2HB   LEU  35          2HB       LEU  35  12.856  -1.399   3.356
  298    HG   LEU  35           HG       LEU  35  14.825   0.187   5.022
  299   1HD1  LEU  35          1HD1      LEU  35  14.188   1.540   3.042
  300   2HD1  LEU  35          2HD1      LEU  35  12.487   1.266   3.417
  301   3HD1  LEU  35          3HD1      LEU  35  13.496   2.192   4.528
  302   1HD2  LEU  35          1HD2      LEU  35  11.851  -0.398   5.212
  303   2HD2  LEU  35          2HD2      LEU  35  13.114  -1.043   6.258
  304   3HD2  LEU  35          3HD2      LEU  35  12.725   0.675   6.303
  305    H    ILE  36           H        ILE  36  14.052  -3.701   2.061
  306    HA   ILE  36           HA       ILE  36  11.866  -5.259   2.930
  307    HB   ILE  36           HB       ILE  36  14.067  -6.059   1.009
  308   1HG1  ILE  36          1HG1      ILE  36  11.491  -4.489   0.654
  309   2HG1  ILE  36          2HG1      ILE  36  13.129  -3.877   0.438
  310   1HG2  ILE  36          1HG2      ILE  36  12.495  -7.893   1.747
  311   2HG2  ILE  36          2HG2      ILE  36  11.154  -6.915   1.154
  312   3HG2  ILE  36          3HG2      ILE  36  12.372  -7.518   0.032
  313   1HD1  ILE  36          1HD1      ILE  36  13.388  -5.727  -1.343
  314   2HD1  ILE  36          2HD1      ILE  36  11.630  -5.858  -1.275
  315   3HD1  ILE  36          3HD1      ILE  36  12.382  -4.339  -1.759
  316    H    ASN  37           H        ASN  37  15.354  -5.865   3.298
  317    HA   ASN  37           HA       ASN  37  15.130  -8.518   4.311
  318   1HB   ASN  37          1HB       ASN  37  17.237  -7.416   3.509
  319   2HB   ASN  37          2HB       ASN  37  17.266  -6.491   5.010
  320   1HD2  ASN  37          2HD2      ASN  37  18.474  -7.452   6.641
  321   2HD2  ASN  37          1HD2      ASN  37  18.776  -9.117   6.783
  322    H    ASN  38           H        ASN  38  14.739  -5.394   5.848
  323    HA   ASN  38           HA       ASN  38  14.366  -6.731   8.523
  324   1HB   ASN  38          1HB       ASN  38  15.341  -3.962   7.793
  325   2HB   ASN  38          2HB       ASN  38  14.893  -4.437   9.432
  326   1HD2  ASN  38          2HD2      ASN  38  16.824  -4.773  10.551
  327   2HD2  ASN  38          1HD2      ASN  38  18.140  -5.672   9.966
  328    H    GLU  39           H        GLU  39  12.615  -5.467   6.014
  329    HA   GLU  39           HA       GLU  39  10.632  -4.091   7.788
  330   1HB   GLU  39          1HB       GLU  39  11.514  -2.951   5.706
  331   2HB   GLU  39          2HB       GLU  39  10.676  -4.185   4.765
  332   1HG   GLU  39          1HG       GLU  39   8.557  -3.545   5.972
  333   2HG   GLU  39          2HG       GLU  39   9.443  -2.192   6.681
  334    H    LEU  40           H        LEU  40  11.007  -6.828   5.585
  335    HA   LEU  40           HA       LEU  40   8.260  -7.763   6.378
  336   1HB   LEU  40          1HB       LEU  40   9.649  -8.309   3.742
  337   2HB   LEU  40          2HB       LEU  40   8.002  -8.752   4.183
  338    HG   LEU  40           HG       LEU  40   9.014  -5.895   4.037
  339   1HD1  LEU  40          1HD1      LEU  40   8.927  -7.179   1.829
  340   2HD1  LEU  40          2HD1      LEU  40   7.185  -7.297   2.075
  341   3HD1  LEU  40          3HD1      LEU  40   7.947  -5.715   1.905
  342   1HD2  LEU  40          1HD2      LEU  40   6.321  -7.177   4.544
  343   2HD2  LEU  40          2HD2      LEU  40   7.139  -5.933   5.486
  344   3HD2  LEU  40          3HD2      LEU  40   6.441  -5.533   3.920
  345    H    SER  41           H        SER  41  10.693  -8.363   7.777
  346    HA   SER  41           HA       SER  41  11.781 -10.898   6.947
  347   1HB   SER  41          1HB       SER  41  12.607 -11.001   9.323
  348   2HB   SER  41          2HB       SER  41  13.034  -9.513   8.482
  349    HG   SER  41           HG       SER  41  10.608  -9.306   9.643
  350    H    HIS  42           H        HIS  42   8.947  -9.997   8.844
  351    HA   HIS  42           HA       HIS  42   8.546 -12.665   9.924
  352   1HB   HIS  42          1HB       HIS  42   6.788 -10.215   9.701
  353   2HB   HIS  42          2HB       HIS  42   6.203 -11.731  10.385
  354    HD1  HIS  42           HD1      HIS  42   6.058 -10.882  12.814
  355    HD2  HIS  42           HD2      HIS  42   9.855 -10.455  11.143
  356    HE1  HIS  42           HE1      HIS  42   7.619 -10.295  14.720
  357    H    PHE  43           H        PHE  43   6.917 -10.808   7.321
  358    HA   PHE  43           HA       PHE  43   5.261 -12.984   6.482
  359   1HB   PHE  43          1HB       PHE  43   6.283 -10.556   4.980
  360   2HB   PHE  43          2HB       PHE  43   5.087 -11.676   4.327
  361    HD1  PHE  43           HD1      PHE  43   2.945 -12.089   5.679
  362    HD2  PHE  43           HD2      PHE  43   5.633  -8.832   6.471
  363    HE1  PHE  43           HE1      PHE  43   1.157 -10.917   6.932
  364    HE2  PHE  43           HE2      PHE  43   3.844  -7.661   7.725
  365    HZ   PHE  43           HZ       PHE  43   1.606  -8.704   7.957
  366    H    LEU  44           H        LEU  44   8.613 -12.330   6.042
  367    HA   LEU  44           HA       LEU  44   9.255 -13.556   3.621
  368   1HB   LEU  44          1HB       LEU  44  10.857 -12.495   5.271
  369   2HB   LEU  44          2HB       LEU  44  10.761 -13.978   6.216
  370    HG   LEU  44           HG       LEU  44  11.407 -15.154   3.941
  371   1HD1  LEU  44          1HD1      LEU  44  12.380 -12.309   3.521
  372   2HD1  LEU  44          2HD1      LEU  44  12.931 -13.699   2.588
  373   3HD1  LEU  44          3HD1      LEU  44  11.246 -13.194   2.501
  374   1HD2  LEU  44          1HD2      LEU  44  12.815 -15.107   5.973
  375   2HD2  LEU  44          2HD2      LEU  44  13.793 -14.912   4.519
  376   3HD2  LEU  44          3HD2      LEU  44  13.413 -13.510   5.519
  377    H    GLU  45           H        GLU  45   8.873 -15.178   6.776
  378    HA   GLU  45           HA       GLU  45   9.323 -17.824   5.899
  379   1HB   GLU  45          1HB       GLU  45   8.982 -16.960   8.296
  380   2HB   GLU  45          2HB       GLU  45   7.253 -17.093   7.977
  381   1HG   GLU  45          1HG       GLU  45   7.823 -19.170   8.962
  382   2HG   GLU  45          2HG       GLU  45   7.758 -19.513   7.233
  383    H    GLU  46           H        GLU  46   6.490 -15.782   5.571
  384    HA   GLU  46           HA       GLU  46   4.839 -18.041   4.598
  385   1HB   GLU  46          1HB       GLU  46   4.243 -15.093   4.972
  386   2HB   GLU  46          2HB       GLU  46   3.069 -16.282   4.405
  387   1HG   GLU  46          1HG       GLU  46   3.133 -17.480   6.464
  388   2HG   GLU  46          2HG       GLU  46   4.583 -16.630   6.998
  389    H    ILE  47           H        ILE  47   6.735 -18.044   2.793
  390    HA   ILE  47           HA       ILE  47   5.648 -16.511   0.445
  391    HB   ILE  47           HB       ILE  47   8.534 -17.191   1.098
  392   1HG1  ILE  47          1HG1      ILE  47   7.218 -14.525   0.494
  393   2HG1  ILE  47          2HG1      ILE  47   7.464 -15.134   2.131
  394   1HG2  ILE  47          1HG2      ILE  47   7.224 -16.202  -1.447
  395   2HG2  ILE  47          2HG2      ILE  47   8.940 -15.966  -1.118
  396   3HG2  ILE  47          3HG2      ILE  47   8.284 -17.597  -1.248
  397   1HD1  ILE  47          1HD1      ILE  47   9.746 -14.908   0.162
  398   2HD1  ILE  47          2HD1      ILE  47   9.273 -13.561   1.196
  399   3HD1  ILE  47          3HD1      ILE  47   9.829 -15.071   1.915
  400    H    LYS  48           H        LYS  48   4.466 -18.113  -0.564
  401    HA   LYS  48           HA       LYS  48   5.593 -20.847  -0.739
  402   1HB   LYS  48          1HB       LYS  48   3.138 -20.360  -0.225
  403   2HB   LYS  48          2HB       LYS  48   2.979 -19.864  -1.911
  404   1HG   LYS  48          1HG       LYS  48   3.965 -22.122  -2.545
  405   2HG   LYS  48          2HG       LYS  48   3.766 -22.592  -0.858
  406   1HD   LYS  48          1HD       LYS  48   1.515 -21.566  -2.614
  407   2HD   LYS  48          2HD       LYS  48   1.841 -23.274  -2.325
  408   1HE   LYS  48          1HE       LYS  48   1.682 -22.698   0.184
  409   2HE   LYS  48          2HE       LYS  48   0.953 -21.180  -0.339
  410   1HZ   LYS  48          1HZ       LYS  48  -0.392 -22.992  -1.798
  411   2HZ   LYS  48          2HZ       LYS  48  -0.139 -23.850  -0.356
  412   3HZ   LYS  48          3HZ       LYS  48  -0.934 -22.348  -0.322
  413    H    GLU  49           H        GLU  49   4.496 -18.240  -2.932
  414    HA   GLU  49           HA       GLU  49   5.573 -19.655  -5.278
  415   1HB   GLU  49          1HB       GLU  49   4.650 -16.779  -5.208
  416   2HB   GLU  49          2HB       GLU  49   4.634 -17.904  -6.566
  417   1HG   GLU  49          1HG       GLU  49   2.904 -18.042  -4.080
  418   2HG   GLU  49          2HG       GLU  49   2.367 -17.689  -5.722
  419    H    GLN  50           H        GLN  50   7.763 -19.625  -3.995
  420    HA   GLN  50           HA       GLN  50   9.319 -17.404  -3.506
  421   1HB   GLN  50          1HB       GLN  50  10.285 -19.916  -4.899
  422   2HB   GLN  50          2HB       GLN  50  11.283 -18.782  -3.987
  423   1HG   GLN  50          1HG       GLN  50   9.896 -19.252  -1.963
  424   2HG   GLN  50          2HG       GLN  50   9.017 -20.472  -2.887
  425   1HE2  GLN  50          2HE2      GLN  50  10.198 -22.429  -3.527
  426   2HE2  GLN  50          1HE2      GLN  50  11.662 -22.850  -2.777
  427    H    GLU  51           H        GLU  51   8.248 -18.555  -6.617
  428    HA   GLU  51           HA       GLU  51  10.245 -17.104  -8.155
  429   1HB   GLU  51          1HB       GLU  51   7.617 -18.418  -8.893
  430   2HB   GLU  51          2HB       GLU  51   8.595 -17.548 -10.075
  431   1HG   GLU  51          1HG       GLU  51   9.074 -19.995 -10.064
  432   2HG   GLU  51          2HG       GLU  51  10.491 -19.028  -9.651
  433    H    VAL  52           H        VAL  52   7.199 -16.210  -6.703
  434    HA   VAL  52           HA       VAL  52   6.863 -13.815  -8.365
  435    HB   VAL  52           HB       VAL  52   5.734 -14.611  -5.657
  436   1HG1  VAL  52          1HG1      VAL  52   5.265 -12.177  -7.393
  437   2HG1  VAL  52          2HG1      VAL  52   4.113 -12.701  -6.164
  438   3HG1  VAL  52          3HG1      VAL  52   5.744 -12.219  -5.696
  439   1HG2  VAL  52          1HG2      VAL  52   4.999 -15.890  -7.714
  440   2HG2  VAL  52          2HG2      VAL  52   3.699 -15.054  -6.864
  441   3HG2  VAL  52          3HG2      VAL  52   4.366 -14.371  -8.346
  442    H    VAL  53           H        VAL  53   8.062 -14.494  -5.046
  443    HA   VAL  53           HA       VAL  53   8.923 -11.820  -4.554
  444    HB   VAL  53           HB       VAL  53   9.932 -14.466  -3.464
  445   1HG1  VAL  53          1HG1      VAL  53  10.530 -11.602  -2.698
  446   2HG1  VAL  53          2HG1      VAL  53  10.755 -12.943  -1.574
  447   3HG1  VAL  53          3HG1      VAL  53  11.678 -12.887  -3.077
  448   1HG2  VAL  53          1HG2      VAL  53   7.905 -12.419  -2.527
  449   2HG2  VAL  53          2HG2      VAL  53   7.642 -14.133  -2.848
  450   3HG2  VAL  53          3HG2      VAL  53   8.592 -13.634  -1.449
  451    H    ASP  54           H        ASP  54  10.375 -14.550  -6.224
  452    HA   ASP  54           HA       ASP  54  13.051 -13.602  -6.352
  453   1HB   ASP  54          1HB       ASP  54  12.291 -15.903  -6.996
  454   2HB   ASP  54          2HB       ASP  54  11.599 -15.215  -8.466
  455    H    LYS  55           H        LYS  55  10.347 -13.206  -8.679
  456    HA   LYS  55           HA       LYS  55  11.860 -11.559 -10.474
  457   1HB   LYS  55          1HB       LYS  55   8.854 -11.703 -10.056
  458   2HB   LYS  55          2HB       LYS  55   9.648 -10.940 -11.435
  459   1HG   LYS  55          1HG       LYS  55  10.527 -13.023 -12.210
  460   2HG   LYS  55          2HG       LYS  55  10.127 -13.834 -10.697
  461   1HD   LYS  55          1HD       LYS  55   8.464 -14.491 -12.311
  462   2HD   LYS  55          2HD       LYS  55   7.687 -13.367 -11.197
  463   1HE   LYS  55          1HE       LYS  55   7.841 -11.565 -12.772
  464   2HE   LYS  55          2HE       LYS  55   8.919 -12.487 -13.820
  465   1HZ   LYS  55          1HZ       LYS  55   7.116 -14.070 -14.190
  466   2HZ   LYS  55          2HZ       LYS  55   6.081 -13.130 -13.225
  467   3HZ   LYS  55          3HZ       LYS  55   6.680 -12.504 -14.684
  468    H    VAL  56           H        VAL  56  10.171 -10.812  -7.495
  469    HA   VAL  56           HA       VAL  56   9.952  -7.958  -7.887
  470    HB   VAL  56           HB       VAL  56  10.252  -9.671  -5.410
  471   1HG1  VAL  56          1HG1      VAL  56  10.035  -6.680  -5.751
  472   2HG1  VAL  56          2HG1      VAL  56   9.399  -7.466  -4.309
  473   3HG1  VAL  56          3HG1      VAL  56  11.112  -7.593  -4.697
  474   1HG2  VAL  56          1HG2      VAL  56   8.140  -9.858  -6.727
  475   2HG2  VAL  56          2HG2      VAL  56   7.874  -9.155  -5.132
  476   3HG2  VAL  56          3HG2      VAL  56   7.911  -8.117  -6.557
  477    H    MET  57           H        MET  57  12.420  -9.920  -6.191
  478    HA   MET  57           HA       MET  57  14.232  -7.840  -5.702
  479   1HB   MET  57          1HB       MET  57  14.820 -10.751  -6.311
  480   2HB   MET  57          2HB       MET  57  15.960  -9.622  -5.576
  481   1HG   MET  57          1HG       MET  57  14.080  -9.214  -3.817
  482   2HG   MET  57          2HG       MET  57  13.396 -10.721  -4.429
  483   1HE   MET  57          1HE       MET  57  13.899 -10.532  -1.590
  484   2HE   MET  57          2HE       MET  57  15.464 -11.000  -0.908
  485   3HE   MET  57          3HE       MET  57  15.250  -9.401  -1.617
  486    H    GLU  58           H        GLU  58  13.556  -9.506  -8.713
  487    HA   GLU  58           HA       GLU  58  15.971  -8.392 -10.016
  488   1HB   GLU  58          1HB       GLU  58  15.092 -10.718 -10.571
  489   2HB   GLU  58          2HB       GLU  58  13.692  -9.933 -11.302
  490   1HG   GLU  58          1HG       GLU  58  15.254  -8.645 -12.780
  491   2HG   GLU  58          2HG       GLU  58  16.590  -9.593 -12.123
  492    H    THR  59           H        THR  59  12.446  -7.889 -10.062
  493    HA   THR  59           HA       THR  59  12.628  -5.878 -12.146
  494    HB   THR  59           HB       THR  59  10.323  -5.197 -10.943
  495    HG1  THR  59           HG1      THR  59  10.272  -7.860 -10.246
  496   1HG2  THR  59          1HG2      THR  59  10.725  -7.802 -12.444
  497   2HG2  THR  59          2HG2      THR  59   9.186  -6.962 -12.250
  498   3HG2  THR  59          3HG2      THR  59  10.488  -6.216 -13.177
  499    H    LEU  60           H        LEU  60  12.836  -5.816  -8.588
  500    HA   LEU  60           HA       LEU  60  12.949  -2.916  -8.389
  501   1HB   LEU  60          1HB       LEU  60  12.410  -4.210  -6.415
  502   2HB   LEU  60          2HB       LEU  60  13.850  -5.205  -6.612
  503    HG   LEU  60           HG       LEU  60  15.297  -3.336  -6.089
  504   1HD1  LEU  60          1HD1      LEU  60  12.739  -1.746  -6.317
  505   2HD1  LEU  60          2HD1      LEU  60  14.115  -1.129  -5.406
  506   3HD1  LEU  60          3HD1      LEU  60  14.281  -1.470  -7.126
  507   1HD2  LEU  60          1HD2      LEU  60  14.182  -4.556  -4.200
  508   2HD2  LEU  60          2HD2      LEU  60  14.629  -2.899  -3.795
  509   3HD2  LEU  60          3HD2      LEU  60  12.951  -3.293  -4.168
  510    H    ASP  61           H        ASP  61  15.499  -5.432  -8.152
  511    HA   ASP  61           HA       ASP  61  17.707  -3.712  -8.200
  512   1HB   ASP  61          1HB       ASP  61  17.896  -6.161  -7.906
  513   2HB   ASP  61          2HB       ASP  61  17.467  -6.393  -9.601
  514    H    GLU  62           H        GLU  62  15.432  -4.377 -10.705
  515    HA   GLU  62           HA       GLU  62  17.196  -3.163 -12.783
  516   1HB   GLU  62          1HB       GLU  62  14.564  -4.605 -12.866
  517   2HB   GLU  62          2HB       GLU  62  15.244  -3.804 -14.275
  518   1HG   GLU  62          1HG       GLU  62  16.724  -5.919 -12.691
  519   2HG   GLU  62          2HG       GLU  62  15.775  -6.281 -14.133
  520    H    ASP  63           H        ASP  63  16.333  -1.584 -10.783
  521    HA   ASP  63           HA       ASP  63  14.050  -0.016 -10.871
  522   1HB   ASP  63          1HB       ASP  63  15.389   1.846 -10.127
  523   2HB   ASP  63          2HB       ASP  63  16.001   0.369  -9.383
  524    H    GLY  64           H        GLY  64  16.759  -0.033 -13.121
  525   1HA   GLY  64          1HA       GLY  64  17.119   1.012 -15.166
  526   2HA   GLY  64          2HA       GLY  64  15.389   0.700 -15.390
  527    H    ASP  65           H        ASP  65  15.353   2.715 -12.814
  528    HA   ASP  65           HA       ASP  65  15.165   5.141 -14.544
  529   1HB   ASP  65          1HB       ASP  65  13.109   4.517 -13.369
  530   2HB   ASP  65          2HB       ASP  65  13.957   4.583 -11.823
  531    H    GLY  66           H        GLY  66  16.823   4.006 -11.495
  532   1HA   GLY  66          1HA       GLY  66  18.974   5.004 -10.941
  533   2HA   GLY  66          2HA       GLY  66  18.392   6.519 -11.625
  534    H    GLU  67           H        GLU  67  15.714   6.052 -10.298
  535    HA   GLU  67           HA       GLU  67  16.359   6.168  -7.416
  536   1HB   GLU  67          1HB       GLU  67  15.155   8.505  -8.933
  537   2HB   GLU  67          2HB       GLU  67  15.134   8.361  -7.175
  538   1HG   GLU  67          1HG       GLU  67  17.666   8.104  -7.287
  539   2HG   GLU  67          2HG       GLU  67  17.551   8.589  -8.979
  540    H    CYS  68           H        CYS  68  14.685   5.256  -6.246
  541    HA   CYS  68           HA       CYS  68  12.148   4.686  -7.720
  542   1HB   CYS  68          1HB       CYS  68  13.061   2.670  -6.853
  543   2HB   CYS  68          2HB       CYS  68  13.497   3.424  -5.324
  544    HG   CYS  68           HG       CYS  68  10.814   3.636  -4.909
  545    H    ASP  69           H        ASP  69  10.392   5.907  -7.203
  546    HA   ASP  69           HA       ASP  69  10.535   7.777  -4.944
  547   1HB   ASP  69          1HB       ASP  69   8.224   8.434  -5.800
  548   2HB   ASP  69          2HB       ASP  69   9.550   8.646  -6.944
  549    H    PHE  70           H        PHE  70   8.040   7.927  -3.910
  550    HA   PHE  70           HA       PHE  70   7.897   5.525  -2.265
  551   1HB   PHE  70          1HB       PHE  70   7.384   7.922  -1.490
  552   2HB   PHE  70          2HB       PHE  70   5.870   7.780  -2.380
  553    HD1  PHE  70           HD1      PHE  70   4.352   5.738  -1.822
  554    HD2  PHE  70           HD2      PHE  70   7.533   7.117   0.716
  555    HE1  PHE  70           HE1      PHE  70   3.331   4.556   0.100
  556    HE2  PHE  70           HE2      PHE  70   6.502   5.942   2.640
  557    HZ   PHE  70           HZ       PHE  70   4.404   4.659   2.330
  558    H    GLN  71           H        GLN  71   6.087   6.851  -4.991
  559    HA   GLN  71           HA       GLN  71   3.843   5.100  -4.858
  560   1HB   GLN  71          1HB       GLN  71   3.797   6.948  -6.408
  561   2HB   GLN  71          2HB       GLN  71   5.262   6.387  -7.210
  562   1HG   GLN  71          1HG       GLN  71   3.112   5.883  -8.452
  563   2HG   GLN  71          2HG       GLN  71   4.121   4.476  -8.130
  564   1HE2  GLN  71          2HE2      GLN  71   1.554   6.309  -6.352
  565   2HE2  GLN  71          1HE2      GLN  71   0.723   4.921  -5.836
  566    H    GLU  72           H        GLU  72   7.085   4.675  -6.233
  567    HA   GLU  72           HA       GLU  72   6.515   2.051  -7.342
  568   1HB   GLU  72          1HB       GLU  72   9.016   3.655  -6.826
  569   2HB   GLU  72          2HB       GLU  72   9.139   1.960  -7.298
  570   1HG   GLU  72          1HG       GLU  72   7.938   2.373  -9.351
  571   2HG   GLU  72          2HG       GLU  72   7.546   4.018  -8.851
  572    H    PHE  73           H        PHE  73   7.363   3.241  -4.217
  573    HA   PHE  73           HA       PHE  73   8.304   0.655  -3.129
  574   1HB   PHE  73          1HB       PHE  73   9.101   2.709  -2.066
  575   2HB   PHE  73          2HB       PHE  73   7.450   3.281  -1.859
  576    HD1  PHE  73           HD1      PHE  73   9.480   0.224  -1.065
  577    HD2  PHE  73           HD2      PHE  73   6.521   3.036   0.271
  578    HE1  PHE  73           HE1      PHE  73   9.389  -0.916   1.138
  579    HE2  PHE  73           HE2      PHE  73   6.431   1.899   2.471
  580    HZ   PHE  73           HZ       PHE  73   7.865  -0.077   2.906
  581    H    MET  74           H        MET  74   5.186   2.404  -3.105
  582    HA   MET  74           HA       MET  74   3.963   0.339  -1.480
  583   1HB   MET  74          1HB       MET  74   3.029   2.715  -2.081
  584   2HB   MET  74          2HB       MET  74   2.441   1.933  -3.549
  585   1HG   MET  74          1HG       MET  74   0.638   1.739  -2.025
  586   2HG   MET  74          2HG       MET  74   1.418   0.159  -1.976
  587   1HE   MET  74          1HE       MET  74   0.952  -0.825   0.099
  588   2HE   MET  74          2HE       MET  74   2.713  -0.815   0.131
  589   3HE   MET  74          3HE       MET  74   1.811  -0.418   1.591
  590    H    ALA  75           H        ALA  75   3.952   0.809  -5.082
  591    HA   ALA  75           HA       ALA  75   2.559  -1.565  -5.691
  592   1HB   ALA  75          1HB       ALA  75   4.855  -0.262  -7.177
  593   2HB   ALA  75          2HB       ALA  75   3.776  -1.484  -7.850
  594   3HB   ALA  75          3HB       ALA  75   3.142   0.096  -7.390
  595    H    PHE  76           H        PHE  76   6.118  -1.210  -5.328
  596    HA   PHE  76           HA       PHE  76   6.610  -4.001  -5.768
  597   1HB   PHE  76          1HB       PHE  76   8.174  -1.715  -4.622
  598   2HB   PHE  76          2HB       PHE  76   8.752  -3.336  -4.245
  599    HD1  PHE  76           HD1      PHE  76   8.587  -4.986  -6.446
  600    HD2  PHE  76           HD2      PHE  76   9.175  -0.730  -6.498
  601    HE1  PHE  76           HE1      PHE  76   9.619  -5.153  -8.690
  602    HE2  PHE  76           HE2      PHE  76  10.207  -0.901  -8.743
  603    HZ   PHE  76           HZ       PHE  76  10.429  -3.113  -9.839
  604    H    VAL  77           H        VAL  77   5.868  -2.177  -2.840
  605    HA   VAL  77           HA       VAL  77   6.366  -4.322  -0.988
  606    HB   VAL  77           HB       VAL  77   4.593  -1.871  -0.870
  607   1HG1  VAL  77          1HG1      VAL  77   5.028  -4.041   1.193
  608   2HG1  VAL  77          2HG1      VAL  77   4.541  -2.406   1.645
  609   3HG1  VAL  77          3HG1      VAL  77   3.499  -3.383   0.610
  610   1HG2  VAL  77          1HG2      VAL  77   7.225  -1.864  -0.794
  611   2HG2  VAL  77          2HG2      VAL  77   6.324  -0.903   0.374
  612   3HG2  VAL  77          3HG2      VAL  77   7.000  -2.459   0.851
  613    H    SER  78           H        SER  78   3.598  -3.467  -3.004
  614    HA   SER  78           HA       SER  78   1.734  -5.278  -1.745
  615   1HB   SER  78          1HB       SER  78   0.262  -4.688  -3.465
  616   2HB   SER  78          2HB       SER  78   1.322  -3.283  -3.403
  617    HG   SER  78           HG       SER  78   2.112  -3.806  -5.291
  618    H    MET  79           H        MET  79   3.630  -5.550  -4.784
  619    HA   MET  79           HA       MET  79   2.843  -8.111  -5.552
  620   1HB   MET  79          1HB       MET  79   4.469  -6.482  -6.714
  621   2HB   MET  79          2HB       MET  79   5.723  -7.214  -5.715
  622   1HG   MET  79          1HG       MET  79   5.816  -8.525  -7.655
  623   2HG   MET  79          2HG       MET  79   4.755  -9.482  -6.621
  624   1HE   MET  79          1HE       MET  79   5.171  -6.843  -9.165
  625   2HE   MET  79          2HE       MET  79   5.029  -8.229 -10.255
  626   3HE   MET  79          3HE       MET  79   3.808  -6.959 -10.275
  627    H    VAL  80           H        VAL  80   5.243  -7.271  -3.070
  628    HA   VAL  80           HA       VAL  80   6.080 -10.024  -2.693
  629    HB   VAL  80           HB       VAL  80   6.324  -7.629  -0.842
  630   1HG1  VAL  80          1HG1      VAL  80   7.564 -10.392  -0.802
  631   2HG1  VAL  80          2HG1      VAL  80   8.226  -9.031   0.106
  632   3HG1  VAL  80          3HG1      VAL  80   6.603  -9.623   0.462
  633   1HG2  VAL  80          1HG2      VAL  80   8.249  -8.868  -2.835
  634   2HG2  VAL  80          2HG2      VAL  80   7.465  -7.295  -2.988
  635   3HG2  VAL  80          3HG2      VAL  80   8.654  -7.568  -1.714
  636    H    THR  81           H        THR  81   3.929  -7.834  -0.844
  637    HA   THR  81           HA       THR  81   3.160  -9.762   1.118
  638    HB   THR  81           HB       THR  81   1.516  -7.458   0.026
  639    HG1  THR  81           HG1      THR  81   2.770  -7.084   2.389
  640   1HG2  THR  81          1HG2      THR  81   1.415  -9.064   2.589
  641   2HG2  THR  81          2HG2      THR  81   0.577  -7.527   2.375
  642   3HG2  THR  81          3HG2      THR  81   0.150  -8.911   1.369
  643    H    THR  82           H        THR  82   1.599  -8.805  -1.947
  644    HA   THR  82           HA       THR  82  -0.594 -10.599  -1.809
  645    HB   THR  82           HB       THR  82  -0.611 -10.398  -4.317
  646    HG1  THR  82           HG1      THR  82   1.857  -9.201  -3.706
  647   1HG2  THR  82          1HG2      THR  82  -1.667  -8.703  -2.834
  648   2HG2  THR  82          2HG2      THR  82  -0.152  -7.801  -2.824
  649   3HG2  THR  82          3HG2      THR  82  -1.053  -7.994  -4.327
  650    H    ALA  83           H        ALA  83   2.771 -11.183  -2.449
  651    HA   ALA  83           HA       ALA  83   2.483 -13.662  -3.886
  652   1HB   ALA  83          1HB       ALA  83   4.597 -12.235  -3.650
  653   2HB   ALA  83          2HB       ALA  83   4.777 -12.948  -2.047
  654   3HB   ALA  83          3HB       ALA  83   4.815 -13.977  -3.479
  655    H    CYS  84           H        CYS  84   2.544 -12.812  -0.460
  656    HA   CYS  84           HA       CYS  84   2.702 -15.571   0.455
  657   1HB   CYS  84          1HB       CYS  84   1.632 -13.225   2.036
  658   2HB   CYS  84          2HB       CYS  84   2.414 -14.683   2.649
  659    HG   CYS  84           HG       CYS  84   4.106 -12.579   2.502
  660    H    HIS  85           H        HIS  85   0.989 -16.691  -0.585
  661    HA   HIS  85           HA       HIS  85  -1.683 -15.892  -0.859
  662   1HB   HIS  85          1HB       HIS  85  -0.504 -18.629  -0.316
  663   2HB   HIS  85          2HB       HIS  85  -2.211 -18.378  -0.685
  664    HD1  HIS  85           HD1      HIS  85  -1.268 -19.949  -2.829
  665    HD2  HIS  85           HD2      HIS  85  -0.287 -15.897  -2.773
  666    HE1  HIS  85           HE1      HIS  85  -0.613 -19.338  -5.198
  667    H    GLU  86           H        GLU  86   0.046 -16.359   2.021
  668    HA   GLU  86           HA       GLU  86  -2.165 -17.242   3.688
  669   1HB   GLU  86          1HB       GLU  86   0.306 -15.768   4.622
  670   2HB   GLU  86          2HB       GLU  86  -0.683 -16.912   5.530
  671   1HG   GLU  86          1HG       GLU  86   1.029 -17.558   3.112
  672   2HG   GLU  86          2HG       GLU  86   1.373 -18.011   4.781
  673    H    PHE  87           H        PHE  87  -2.650 -14.857   1.976
  674    HA   PHE  87           HA       PHE  87  -2.665 -12.507   3.644
  675   1HB   PHE  87          1HB       PHE  87  -2.918 -12.732   1.042
  676   2HB   PHE  87          2HB       PHE  87  -4.628 -12.965   1.393
  677    HD1  PHE  87           HD1      PHE  87  -1.837 -10.683   2.510
  678    HD2  PHE  87           HD2      PHE  87  -5.947 -11.034   1.290
  679    HE1  PHE  87           HE1      PHE  87  -2.121  -8.236   2.744
  680    HE2  PHE  87           HE2      PHE  87  -6.224  -8.586   1.529
  681    HZ   PHE  87           HZ       PHE  87  -4.312  -7.188   2.257
  682    H    PHE  88           H        PHE  88  -5.291 -14.752   2.693
  683    HA   PHE  88           HA       PHE  88  -6.943 -13.719   4.939
  684   1HB   PHE  88          1HB       PHE  88  -7.488 -15.271   2.426
  685   2HB   PHE  88          2HB       PHE  88  -8.587 -15.490   3.785
  686    HD1  PHE  88           HD1      PHE  88  -6.778 -12.328   3.015
  687    HD2  PHE  88           HD2      PHE  88 -10.522 -14.429   2.855
  688    HE1  PHE  88           HE1      PHE  88  -7.933 -10.219   2.428
  689    HE2  PHE  88           HE2      PHE  88 -11.679 -12.315   2.269
  690    HZ   PHE  88           HZ       PHE  88 -10.384 -10.211   2.055
  691    H    GLU  89           H        GLU  89  -5.337 -16.638   3.784
  692    HA   GLU  89           HA       GLU  89  -6.265 -18.183   6.124
  693   1HB   GLU  89          1HB       GLU  89  -6.054 -19.174   3.792
  694   2HB   GLU  89          2HB       GLU  89  -4.305 -19.047   3.986
  695   1HG   GLU  89          1HG       GLU  89  -4.850 -21.259   4.683
  696   2HG   GLU  89          2HG       GLU  89  -4.608 -20.350   6.175
  697    H    HIS  90           H        HIS  90  -5.043 -16.467   7.488
  698    HA   HIS  90           HA       HIS  90  -2.148 -16.557   7.484
  699   1HB   HIS  90          1HB       HIS  90  -3.561 -14.671   8.418
  700   2HB   HIS  90          2HB       HIS  90  -3.956 -15.729   9.771
  701    HD1  HIS  90           HD1      HIS  90  -2.635 -14.619  11.619
  702    HD2  HIS  90           HD2      HIS  90  -0.302 -15.362   8.243
  703    HE1  HIS  90           HE1      HIS  90  -0.243 -14.105  12.271
  704    H    GLU  91           H        GLU  91  -2.778 -19.162   7.411
  705    HA   GLU  91           HA       GLU  91  -1.554 -20.236   9.778
  706   1HB   GLU  91          1HB       GLU  91  -3.578 -21.626  10.478
  707   2HB   GLU  91          2HB       GLU  91  -3.647 -19.913  10.892
  708   1HG   GLU  91          1HG       GLU  91  -5.024 -19.462   8.915
  709   2HG   GLU  91          2HG       GLU  91  -4.914 -21.155   8.432
  710   1H    MET   0          1H        MET   0   7.033  -6.925  13.511
  711   2H    MET   0          2H        MET   0   8.298  -8.031  13.256
  712   3H    MET   0          3H        MET   0   6.898  -8.521  14.077
  713    HA   MET   0           HA       MET   0   7.607  -7.749  16.027
  714   1HB   MET   0          1HB       MET   0   9.636  -8.887  15.107
  715   2HB   MET   0          2HB       MET   0  10.199  -7.327  14.508
  716   1HG   MET   0          1HG       MET   0  10.348  -6.439  16.739
  717   2HG   MET   0          2HG       MET   0   9.530  -7.849  17.413
  718   1HE   MET   0          1HE       MET   0  12.091  -6.661  18.502
  719   2HE   MET   0          2HE       MET   0  11.516  -8.175  19.196
  720   3HE   MET   0          3HE       MET   0  13.208  -8.014  18.733
  721    H    SER   1           H        SER   1   8.478  -5.571  13.374
  722    HA   SER   1           HA       SER   1   8.795  -3.298  15.200
  723   1HB   SER   1          1HB       SER   1   9.494  -2.087  13.317
  724   2HB   SER   1          2HB       SER   1   9.928  -3.727  12.842
  725    HG   SER   1           HG       SER   1   8.453  -3.653  11.341
  726    H    GLU   2           H        GLU   2   7.424  -1.301  14.833
  727    HA   GLU   2           HA       GLU   2   4.685  -1.858  15.257
  728   1HB   GLU   2          1HB       GLU   2   5.837   0.692  14.083
  729   2HB   GLU   2          2HB       GLU   2   4.309   0.525  14.951
  730   1HG   GLU   2          1HG       GLU   2   5.559  -0.213  16.969
  731   2HG   GLU   2          2HG       GLU   2   7.074   0.035  16.098
  732    H    LEU   3           H        LEU   3   6.481  -1.318  12.274
  733    HA   LEU   3           HA       LEU   3   4.305  -0.893  10.515
  734   1HB   LEU   3          1HB       LEU   3   6.929  -0.905  10.117
  735   2HB   LEU   3          2HB       LEU   3   6.649  -2.576   9.643
  736    HG   LEU   3           HG       LEU   3   5.264  -0.142   8.470
  737   1HD1  LEU   3          1HD1      LEU   3   7.724  -0.588   7.891
  738   2HD1  LEU   3          2HD1      LEU   3   7.156  -2.060   7.104
  739   3HD1  LEU   3          3HD1      LEU   3   6.604  -0.486   6.532
  740   1HD2  LEU   3          1HD2      LEU   3   4.938  -3.118   8.062
  741   2HD2  LEU   3          2HD2      LEU   3   3.692  -1.889   8.285
  742   3HD2  LEU   3          3HD2      LEU   3   4.563  -1.989   6.758
  743    H    GLU   4           H        GLU   4   5.908  -4.008  11.345
  744    HA   GLU   4           HA       GLU   4   4.246  -5.690   9.856
  745   1HB   GLU   4          1HB       GLU   4   5.596  -6.093  12.531
  746   2HB   GLU   4          2HB       GLU   4   4.684  -7.385  11.750
  747   1HG   GLU   4          1HG       GLU   4   7.035  -7.590  11.135
  748   2HG   GLU   4          2HG       GLU   4   6.111  -7.101   9.715
  749    H    LYS   5           H        LYS   5   3.736  -4.490  13.164
  750    HA   LYS   5           HA       LYS   5   1.321  -5.745  13.829
  751   1HB   LYS   5          1HB       LYS   5   2.004  -2.848  14.371
  752   2HB   LYS   5          2HB       LYS   5   0.889  -3.857  15.284
  753   1HG   LYS   5          1HG       LYS   5   3.809  -4.591  14.959
  754   2HG   LYS   5          2HG       LYS   5   3.248  -3.556  16.267
  755   1HD   LYS   5          1HD       LYS   5   1.590  -5.399  16.860
  756   2HD   LYS   5          2HD       LYS   5   2.465  -6.429  15.727
  757   1HE   LYS   5          1HE       LYS   5   3.302  -6.744  18.023
  758   2HE   LYS   5          2HE       LYS   5   4.550  -6.053  16.987
  759   1HZ   LYS   5          1HZ       LYS   5   3.052  -3.958  18.076
  760   2HZ   LYS   5          2HZ       LYS   5   3.480  -5.001  19.347
  761   3HZ   LYS   5          3HZ       LYS   5   4.683  -4.334  18.349
  762    H    ALA   6           H        ALA   6   1.847  -2.762  11.972
  763    HA   ALA   6           HA       ALA   6  -0.979  -2.306  11.442
  764   1HB   ALA   6          1HB       ALA   6   1.632  -1.053  10.675
  765   2HB   ALA   6          2HB       ALA   6   0.234  -0.697   9.664
  766   3HB   ALA   6          3HB       ALA   6   0.206  -0.302  11.382
  767    H    MET   7           H        MET   7   1.584  -4.037   9.729
  768    HA   MET   7           HA       MET   7   0.206  -4.077   7.197
  769   1HB   MET   7          1HB       MET   7   2.664  -4.789   7.805
  770   2HB   MET   7          2HB       MET   7   1.942  -6.362   8.135
  771   1HG   MET   7          1HG       MET   7   2.650  -6.400   5.840
  772   2HG   MET   7          2HG       MET   7   0.893  -6.236   5.818
  773   1HE   MET   7          1HE       MET   7   1.970  -5.746   3.315
  774   2HE   MET   7          2HE       MET   7   0.371  -5.060   3.591
  775   3HE   MET   7          3HE       MET   7   1.607  -4.098   2.784
  776    H    VAL   8           H        VAL   8   0.343  -6.441   9.875
  777    HA   VAL   8           HA       VAL   8  -1.549  -8.281   8.792
  778    HB   VAL   8           HB       VAL   8  -1.158  -7.677  11.734
  779   1HG1  VAL   8          1HG1      VAL   8  -2.995  -9.258  10.931
  780   2HG1  VAL   8          2HG1      VAL   8  -1.706 -10.306  10.339
  781   3HG1  VAL   8          3HG1      VAL   8  -1.831  -9.949  12.061
  782   1HG2  VAL   8          1HG2      VAL   8   1.034  -7.950  10.593
  783   2HG2  VAL   8          2HG2      VAL   8   0.687  -9.298  11.674
  784   3HG2  VAL   8          3HG2      VAL   8   0.483  -9.488   9.933
  785    H    ALA   9           H        ALA   9  -1.952  -5.319  10.695
  786    HA   ALA   9           HA       ALA   9  -4.704  -5.582  11.326
  787   1HB   ALA   9          1HB       ALA   9  -3.115  -3.785  12.144
  788   2HB   ALA   9          2HB       ALA   9  -3.304  -3.004  10.574
  789   3HB   ALA   9          3HB       ALA   9  -4.698  -3.193  11.638
  790    H    LEU  10           H        LEU  10  -3.141  -4.113   8.465
  791    HA   LEU  10           HA       LEU  10  -5.336  -3.177   7.065
  792   1HB   LEU  10          1HB       LEU  10  -2.955  -4.723   6.019
  793   2HB   LEU  10          2HB       LEU  10  -4.114  -3.921   4.965
  794    HG   LEU  10           HG       LEU  10  -2.591  -2.499   7.171
  795   1HD1  LEU  10          1HD1      LEU  10  -1.114  -3.458   5.358
  796   2HD1  LEU  10          2HD1      LEU  10  -1.999  -2.467   4.198
  797   3HD1  LEU  10          3HD1      LEU  10  -1.063  -1.700   5.481
  798   1HD2  LEU  10          1HD2      LEU  10  -4.499  -1.647   4.993
  799   2HD2  LEU  10          2HD2      LEU  10  -4.410  -1.111   6.670
  800   3HD2  LEU  10          3HD2      LEU  10  -3.232  -0.532   5.499
  801    H    ILE  11           H        ILE  11  -4.207  -6.564   7.238
  802    HA   ILE  11           HA       ILE  11  -6.244  -7.616   5.500
  803    HB   ILE  11           HB       ILE  11  -4.569  -8.881   7.688
  804   1HG1  ILE  11          1HG1      ILE  11  -3.519 -10.002   5.717
  805   2HG1  ILE  11          2HG1      ILE  11  -4.574  -9.070   4.656
  806   1HG2  ILE  11          1HG2      ILE  11  -6.679 -10.117   5.902
  807   2HG2  ILE  11          2HG2      ILE  11  -5.389 -11.069   6.637
  808   3HG2  ILE  11          3HG2      ILE  11  -6.550 -10.220   7.658
  809   1HD1  ILE  11          1HD1      ILE  11  -2.846  -7.655   6.676
  810   2HD1  ILE  11          2HD1      ILE  11  -2.161  -8.183   5.140
  811   3HD1  ILE  11          3HD1      ILE  11  -3.508  -7.046   5.157
  812    H    ASP  12           H        ASP  12  -6.029  -7.075   8.987
  813    HA   ASP  12           HA       ASP  12  -8.353  -8.305   9.943
  814   1HB   ASP  12          1HB       ASP  12  -6.571  -6.966  11.212
  815   2HB   ASP  12          2HB       ASP  12  -7.530  -5.539  10.822
  816    H    VAL  13           H        VAL  13  -8.036  -4.939   8.746
  817    HA   VAL  13           HA       VAL  13 -10.925  -4.554   8.778
  818    HB   VAL  13           HB       VAL  13  -8.650  -2.870   7.679
  819   1HG1  VAL  13          1HG1      VAL  13 -11.632  -2.371   7.841
  820   2HG1  VAL  13          2HG1      VAL  13 -10.466  -1.051   7.749
  821   3HG1  VAL  13          3HG1      VAL  13 -10.580  -2.221   6.434
  822   1HG2  VAL  13          1HG2      VAL  13 -10.301  -2.829  10.220
  823   2HG2  VAL  13          2HG2      VAL  13  -8.550  -2.969  10.068
  824   3HG2  VAL  13          3HG2      VAL  13  -9.350  -1.445   9.688
  825    H    PHE  14           H        PHE  14  -8.559  -5.025   6.109
  826    HA   PHE  14           HA       PHE  14 -10.475  -4.658   4.067
  827   1HB   PHE  14          1HB       PHE  14  -8.046  -4.917   3.606
  828   2HB   PHE  14          2HB       PHE  14  -8.167  -6.629   4.017
  829    HD1  PHE  14           HD1      PHE  14  -9.277  -4.014   1.629
  830    HD2  PHE  14           HD2      PHE  14  -9.148  -8.219   2.496
  831    HE1  PHE  14           HE1      PHE  14 -10.048  -4.513  -0.676
  832    HE2  PHE  14           HE2      PHE  14  -9.918  -8.719   0.187
  833    HZ   PHE  14           HZ       PHE  14 -10.368  -6.866  -1.397
  834    H    HIS  15           H        HIS  15  -9.758  -7.450   6.092
  835    HA   HIS  15           HA       HIS  15 -11.563  -9.225   4.642
  836   1HB   HIS  15          1HB       HIS  15  -9.541  -9.943   6.043
  837   2HB   HIS  15          2HB       HIS  15 -10.538  -9.619   7.461
  838    HD1  HIS  15           HD1      HIS  15 -11.362 -11.332   4.146
  839    HD2  HIS  15           HD2      HIS  15 -11.538 -12.071   8.245
  840    HE1  HIS  15           HE1      HIS  15 -12.470 -13.593   4.419
  841    H    GLN  16           H        GLN  16 -11.774  -7.063   7.402
  842    HA   GLN  16           HA       GLN  16 -14.111  -8.023   8.636
  843   1HB   GLN  16          1HB       GLN  16 -12.661  -6.076   9.404
  844   2HB   GLN  16          2HB       GLN  16 -13.499  -5.084   8.210
  845   1HG   GLN  16          1HG       GLN  16 -14.688  -4.753  10.249
  846   2HG   GLN  16          2HG       GLN  16 -15.677  -5.869   9.309
  847   1HE2  GLN  16          2HE2      GLN  16 -16.474  -7.495  10.644
  848   2HE2  GLN  16          1HE2      GLN  16 -15.611  -8.235  11.905
  849    H    TYR  17           H        TYR  17 -13.827  -5.849   5.820
  850    HA   TYR  17           HA       TYR  17 -16.689  -5.577   5.509
  851   1HB   TYR  17          1HB       TYR  17 -14.307  -5.022   3.736
  852   2HB   TYR  17          2HB       TYR  17 -15.948  -4.867   3.112
  853    HD1  TYR  17           HD1      TYR  17 -13.671  -3.706   5.834
  854    HD2  TYR  17           HD2      TYR  17 -17.258  -2.953   3.594
  855    HE1  TYR  17           HE1      TYR  17 -13.859  -1.467   6.886
  856    HE2  TYR  17           HE2      TYR  17 -17.447  -0.716   4.646
  857    HH   TYR  17           HH       TYR  17 -15.157   0.887   5.975
  858    H    SER  18           H        SER  18 -14.220  -7.559   3.851
  859    HA   SER  18           HA       SER  18 -16.388  -9.125   2.548
  860   1HB   SER  18          1HB       SER  18 -14.693  -8.591   0.998
  861   2HB   SER  18          2HB       SER  18 -13.406  -8.917   2.155
  862    HG   SER  18           HG       SER  18 -13.415 -10.873   1.415
  863    H    GLY  19           H        GLY  19 -16.701  -9.780   5.085
  864   1HA   GLY  19          1HA       GLY  19 -15.134 -12.304   5.531
  865   2HA   GLY  19          2HA       GLY  19 -15.786 -11.317   6.844
  866    H    ARG  20           H        ARG  20 -18.142 -10.850   4.859
  867    HA   ARG  20           HA       ARG  20 -20.007 -12.776   5.967
  868   1HB   ARG  20          1HB       ARG  20 -20.304 -11.293   3.348
  869   2HB   ARG  20          2HB       ARG  20 -21.578 -11.844   4.438
  870   1HG   ARG  20          1HG       ARG  20 -20.574 -10.280   6.187
  871   2HG   ARG  20          2HG       ARG  20 -19.608  -9.593   4.881
  872   1HD   ARG  20          1HD       ARG  20 -22.619  -9.620   5.147
  873   2HD   ARG  20          2HD       ARG  20 -21.552  -8.221   5.015
  874    HE   ARG  20           HE       ARG  20 -21.153  -9.704   2.667
  875   1HH1  ARG  20          1HH1      ARG  20 -23.094  -7.296   4.004
  876   2HH1  ARG  20          2HH1      ARG  20 -24.257  -7.282   2.721
  877   1HH2  ARG  20          1HH2      ARG  20 -22.933 -10.066   1.132
  878   2HH2  ARG  20          2HH2      ARG  20 -24.167  -8.851   1.094
  879    H    GLU  21           H        GLU  21 -17.949 -12.863   3.082
  880    HA   GLU  21           HA       GLU  21 -18.652 -15.738   2.903
  881   1HB   GLU  21          1HB       GLU  21 -19.017 -13.806   0.595
  882   2HB   GLU  21          2HB       GLU  21 -19.072 -15.564   0.452
  883   1HG   GLU  21          1HG       GLU  21 -20.895 -15.525   2.234
  884   2HG   GLU  21          2HG       GLU  21 -20.952 -13.777   2.008
  885    H    GLY  22           H        GLY  22 -16.727 -13.073   1.475
  886   1HA   GLY  22          1HA       GLY  22 -14.546 -13.125   0.593
  887   2HA   GLY  22          2HA       GLY  22 -14.214 -14.222   1.923
  888    H    ASP  23           H        ASP  23 -16.668 -15.410  -0.103
  889    HA   ASP  23           HA       ASP  23 -15.366 -17.784  -0.811
  890   1HB   ASP  23          1HB       ASP  23 -17.811 -17.281  -1.176
  891   2HB   ASP  23          2HB       ASP  23 -17.351 -16.330  -2.589
  892    H    LYS  24           H        LYS  24 -15.690 -14.880  -2.879
  893    HA   LYS  24           HA       LYS  24 -13.474 -15.867  -4.575
  894   1HB   LYS  24          1HB       LYS  24 -14.052 -13.537  -5.736
  895   2HB   LYS  24          2HB       LYS  24 -15.088 -14.940  -5.979
  896   1HG   LYS  24          1HG       LYS  24 -16.390 -12.900  -5.430
  897   2HG   LYS  24          2HG       LYS  24 -16.611 -14.168  -4.227
  898   1HD   LYS  24          1HD       LYS  24 -15.147 -13.080  -2.677
  899   2HD   LYS  24          2HD       LYS  24 -14.555 -11.968  -3.913
  900   1HE   LYS  24          1HE       LYS  24 -17.375 -12.070  -2.799
  901   2HE   LYS  24          2HE       LYS  24 -16.170 -10.828  -2.463
  902   1HZ   LYS  24          1HZ       LYS  24 -16.111 -10.484  -4.952
  903   2HZ   LYS  24          2HZ       LYS  24 -17.535 -11.409  -5.022
  904   3HZ   LYS  24          3HZ       LYS  24 -17.512  -9.955  -4.148
  905    H    HIS  25           H        HIS  25 -12.026 -13.785  -5.247
  906    HA   HIS  25           HA       HIS  25 -11.181 -12.344  -2.756
  907   1HB   HIS  25          1HB       HIS  25  -9.326 -13.582  -4.823
  908   2HB   HIS  25          2HB       HIS  25  -8.836 -12.699  -3.377
  909    HD1  HIS  25           HD1      HIS  25 -11.088 -15.704  -4.123
  910    HD2  HIS  25           HD2      HIS  25  -8.271 -14.441  -1.321
  911    HE1  HIS  25           HE1      HIS  25 -10.822 -17.603  -2.468
  912    H    LYS  26           H        LYS  26 -12.897 -11.283  -4.606
  913    HA   LYS  26           HA       LYS  26 -11.191  -9.277  -6.013
  914   1HB   LYS  26          1HB       LYS  26 -13.729 -10.534  -7.093
  915   2HB   LYS  26          2HB       LYS  26 -12.771  -9.285  -7.888
  916   1HG   LYS  26          1HG       LYS  26 -10.832 -10.820  -7.961
  917   2HG   LYS  26          2HG       LYS  26 -11.802 -12.072  -7.183
  918   1HD   LYS  26          1HD       LYS  26 -13.420 -11.932  -9.090
  919   2HD   LYS  26          2HD       LYS  26 -12.325 -10.802  -9.887
  920   1HE   LYS  26          1HE       LYS  26 -11.967 -13.103 -10.709
  921   2HE   LYS  26          2HE       LYS  26 -10.540 -12.506  -9.862
  922   1HZ   LYS  26          1HZ       LYS  26 -12.585 -13.958  -8.341
  923   2HZ   LYS  26          2HZ       LYS  26 -11.526 -14.845  -9.325
  924   3HZ   LYS  26          3HZ       LYS  26 -10.908 -13.864  -8.082
  925    H    LEU  27           H        LEU  27 -12.136  -7.152  -6.083
  926    HA   LEU  27           HA       LEU  27 -14.590  -6.772  -4.387
  927   1HB   LEU  27          1HB       LEU  27 -12.445  -6.054  -3.272
  928   2HB   LEU  27          2HB       LEU  27 -12.208  -4.906  -4.587
  929    HG   LEU  27           HG       LEU  27 -14.424  -3.880  -4.033
  930   1HD1  LEU  27          1HD1      LEU  27 -14.362  -6.044  -1.943
  931   2HD1  LEU  27          2HD1      LEU  27 -15.106  -4.500  -1.529
  932   3HD1  LEU  27          3HD1      LEU  27 -15.722  -5.435  -2.886
  933   1HD2  LEU  27          1HD2      LEU  27 -12.214  -3.052  -3.139
  934   2HD2  LEU  27          2HD2      LEU  27 -13.595  -2.649  -2.119
  935   3HD2  LEU  27          3HD2      LEU  27 -12.525  -3.976  -1.669
  936    H    LYS  28           H        LYS  28 -16.118  -5.316  -5.249
  937    HA   LYS  28           HA       LYS  28 -15.655  -4.584  -8.068
  938   1HB   LYS  28          1HB       LYS  28 -18.113  -4.346  -6.302
  939   2HB   LYS  28          2HB       LYS  28 -18.069  -3.905  -8.010
  940   1HG   LYS  28          1HG       LYS  28 -17.479  -6.190  -8.627
  941   2HG   LYS  28          2HG       LYS  28 -17.392  -6.655  -6.928
  942   1HD   LYS  28          1HD       LYS  28 -19.770  -6.191  -6.638
  943   2HD   LYS  28          2HD       LYS  28 -19.884  -5.602  -8.296
  944   1HE   LYS  28          1HE       LYS  28 -19.466  -7.771  -9.201
  945   2HE   LYS  28          2HE       LYS  28 -18.951  -8.402  -7.637
  946   1HZ   LYS  28          1HZ       LYS  28 -21.652  -7.286  -7.899
  947   2HZ   LYS  28          2HZ       LYS  28 -21.349  -8.840  -8.516
  948   3HZ   LYS  28          3HZ       LYS  28 -21.088  -8.510  -6.870
  949    H    LYS  29           H        LYS  29 -15.774  -2.388  -8.829
  950    HA   LYS  29           HA       LYS  29 -14.560  -0.405  -7.217
  951   1HB   LYS  29          1HB       LYS  29 -15.089   1.143  -8.981
  952   2HB   LYS  29          2HB       LYS  29 -14.738  -0.412  -9.736
  953   1HG   LYS  29          1HG       LYS  29 -17.259  -0.856  -9.665
  954   2HG   LYS  29          2HG       LYS  29 -17.447   0.851  -9.259
  955   1HD   LYS  29          1HD       LYS  29 -15.988   1.308 -11.349
  956   2HD   LYS  29          2HD       LYS  29 -16.341  -0.362 -11.788
  957   1HE   LYS  29          1HE       LYS  29 -18.288   1.918 -11.428
  958   2HE   LYS  29          2HE       LYS  29 -18.030   0.924 -12.861
  959   1HZ   LYS  29          1HZ       LYS  29 -18.651  -0.828 -10.825
  960   2HZ   LYS  29          2HZ       LYS  29 -19.743   0.461 -10.650
  961   3HZ   LYS  29          3HZ       LYS  29 -19.645  -0.379 -12.124
  962    H    SER  30           H        SER  30 -17.998  -0.974  -7.902
  963    HA   SER  30           HA       SER  30 -19.073   1.326  -6.668
  964   1HB   SER  30          1HB       SER  30 -20.361  -1.401  -6.554
  965   2HB   SER  30          2HB       SER  30 -21.152   0.170  -6.632
  966    HG   SER  30           HG       SER  30 -19.846  -1.303  -8.624
  967    H    GLU  31           H        GLU  31 -18.177  -1.791  -5.208
  968    HA   GLU  31           HA       GLU  31 -19.177  -0.942  -2.606
  969   1HB   GLU  31          1HB       GLU  31 -17.579  -3.344  -3.519
  970   2HB   GLU  31          2HB       GLU  31 -17.911  -3.054  -1.811
  971   1HG   GLU  31          1HG       GLU  31 -20.327  -3.026  -2.268
  972   2HG   GLU  31          2HG       GLU  31 -20.014  -3.280  -3.986
  973    H    LEU  32           H        LEU  32 -16.087  -1.044  -4.276
  974    HA   LEU  32           HA       LEU  32 -14.406  -0.457  -2.034
  975   1HB   LEU  32          1HB       LEU  32 -13.380  -1.170  -4.108
  976   2HB   LEU  32          2HB       LEU  32 -14.131   0.154  -4.992
  977    HG   LEU  32           HG       LEU  32 -12.769   1.790  -3.811
  978   1HD1  LEU  32          1HD1      LEU  32 -11.906  -0.619  -2.200
  979   2HD1  LEU  32          2HD1      LEU  32 -10.940   0.854  -2.261
  980   3HD1  LEU  32          3HD1      LEU  32 -12.573   0.901  -1.610
  981   1HD2  LEU  32          1HD2      LEU  32 -11.832   0.447  -5.778
  982   2HD2  LEU  32          2HD2      LEU  32 -10.643   1.242  -4.748
  983   3HD2  LEU  32          3HD2      LEU  32 -10.936  -0.489  -4.582
  984    H    LYS  33           H        LYS  33 -16.144   1.682  -4.333
  985    HA   LYS  33           HA       LYS  33 -15.148   4.112  -3.408
  986   1HB   LYS  33          1HB       LYS  33 -16.733   3.868  -5.318
  987   2HB   LYS  33          2HB       LYS  33 -18.034   3.553  -4.170
  988   1HG   LYS  33          1HG       LYS  33 -17.695   5.762  -3.151
  989   2HG   LYS  33          2HG       LYS  33 -16.359   6.079  -4.258
  990   1HD   LYS  33          1HD       LYS  33 -17.959   5.773  -6.173
  991   2HD   LYS  33          2HD       LYS  33 -19.269   5.663  -4.997
  992   1HE   LYS  33          1HE       LYS  33 -18.719   7.906  -4.154
  993   2HE   LYS  33          2HE       LYS  33 -17.380   8.017  -5.296
  994   1HZ   LYS  33          1HZ       LYS  33 -19.749   7.294  -6.650
  995   2HZ   LYS  33          2HZ       LYS  33 -20.029   8.696  -5.732
  996   3HZ   LYS  33          3HZ       LYS  33 -18.771   8.661  -6.874
  997    H    GLU  34           H        GLU  34 -18.124   2.485  -2.257
  998    HA   GLU  34           HA       GLU  34 -18.728   4.170  -0.108
  999   1HB   GLU  34          1HB       GLU  34 -18.909   1.137  -0.136
 1000   2HB   GLU  34          2HB       GLU  34 -19.737   2.189   1.013
 1001   1HG   GLU  34          1HG       GLU  34 -20.954   3.273  -0.820
 1002   2HG   GLU  34          2HG       GLU  34 -20.099   2.275  -1.996
 1003    H    LEU  35           H        LEU  35 -16.212   1.681  -0.278
 1004    HA   LEU  35           HA       LEU  35 -15.473   1.828   2.518
 1005   1HB   LEU  35          1HB       LEU  35 -14.498   0.522   0.083
 1006   2HB   LEU  35          2HB       LEU  35 -13.152   1.128   1.038
 1007    HG   LEU  35           HG       LEU  35 -15.375  -0.497   2.295
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.393  -1.805   0.430
 1009   2HD1  LEU  35          2HD1      LEU  35 -12.786  -1.537   1.106
 1010   3HD1  LEU  35          3HD1      LEU  35 -13.971  -2.489   2.000
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.484   0.087   3.020
 1012   2HD2  LEU  35          2HD2      LEU  35 -13.916   0.708   3.840
 1013   3HD2  LEU  35          3HD2      LEU  35 -13.532  -1.011   3.916
 1014    H    ILE  36           H        ILE  36 -14.112   3.457  -0.398
 1015    HA   ILE  36           HA       ILE  36 -12.121   4.998   0.877
 1016    HB   ILE  36           HB       ILE  36 -13.952   5.838  -1.385
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.347   4.279  -1.313
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.917   3.670  -1.828
 1019   1HG2  ILE  36          1HG2      ILE  36 -12.544   7.657  -0.342
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.114   6.693  -0.710
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.119   7.319  -2.016
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.867   5.559  -3.587
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.149   5.690  -3.207
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.797   4.181  -3.849
 1025    H    ASN  37           H        ASN  37 -15.622   5.591   0.636
 1026    HA   ASN  37           HA       ASN  37 -15.593   8.222   1.730
 1027   1HB   ASN  37          1HB       ASN  37 -17.521   7.136   0.545
 1028   2HB   ASN  37          2HB       ASN  37 -17.809   6.178   1.997
 1029   1HD2  ASN  37          2HD2      ASN  37 -19.290   7.101   3.409
 1030   2HD2  ASN  37          1HD2      ASN  37 -19.622   8.762   3.531
 1031    H    ASN  38           H        ASN  38 -15.465   5.064   3.244
 1032    HA   ASN  38           HA       ASN  38 -15.576   6.342   5.971
 1033   1HB   ASN  38          1HB       ASN  38 -16.393   3.590   5.020
 1034   2HB   ASN  38          2HB       ASN  38 -16.243   4.029   6.723
 1035   1HD2  ASN  38          2HD2      ASN  38 -18.344   4.338   7.491
 1036   2HD2  ASN  38          1HD2      ASN  38 -19.539   5.248   6.702
 1037    H    GLU  39           H        GLU  39 -13.403   5.137   3.784
 1038    HA   GLU  39           HA       GLU  39 -11.757   3.724   5.849
 1039   1HB   GLU  39          1HB       GLU  39 -12.253   2.629   3.621
 1040   2HB   GLU  39          2HB       GLU  39 -11.268   3.885   2.869
 1041   1HG   GLU  39          1HG       GLU  39  -9.391   3.220   4.418
 1042   2HG   GLU  39          2HG       GLU  39 -10.381   1.851   4.929
 1043    H    LEU  40           H        LEU  40 -11.751   6.509   3.675
 1044    HA   LEU  40           HA       LEU  40  -9.192   7.428   4.960
 1045   1HB   LEU  40          1HB       LEU  40 -10.097   8.031   2.133
 1046   2HB   LEU  40          2HB       LEU  40  -8.556   8.466   2.867
 1047    HG   LEU  40           HG       LEU  40  -9.512   5.612   2.483
 1048   1HD1  LEU  40          1HD1      LEU  40  -9.043   6.944   0.353
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.373   7.059   0.905
 1050   3HD1  LEU  40          3HD1      LEU  40  -8.085   5.481   0.569
 1051   1HD2  LEU  40          1HD2      LEU  40  -6.958   6.886   3.485
 1052   2HD2  LEU  40          2HD2      LEU  40  -7.922   5.619   4.241
 1053   3HD2  LEU  40          3HD2      LEU  40  -6.957   5.256   2.814
 1054    H    SER  41           H        SER  41 -11.837   7.995   5.920
 1055    HA   SER  41           HA       SER  41 -12.775  10.547   4.966
 1056   1HB   SER  41          1HB       SER  41 -14.007  10.596   7.161
 1057   2HB   SER  41          2HB       SER  41 -14.271   9.126   6.226
 1058    HG   SER  41           HG       SER  41 -12.087   8.896   7.792
 1059    H    HIS  42           H        HIS  42 -10.315   9.606   7.314
 1060    HA   HIS  42           HA       HIS  42 -10.124  12.250   8.505
 1061   1HB   HIS  42          1HB       HIS  42  -8.342   9.808   8.543
 1062   2HB   HIS  42          2HB       HIS  42  -7.894  11.309   9.353
 1063    HD1  HIS  42           HD1      HIS  42  -8.176  10.407  11.750
 1064    HD2  HIS  42           HD2      HIS  42 -11.616  10.013   9.426
 1065    HE1  HIS  42           HE1      HIS  42 -10.046   9.776  13.337
 1066    H    PHE  43           H        PHE  43  -8.051  10.453   6.191
 1067    HA   PHE  43           HA       PHE  43  -6.285  12.649   5.704
 1068   1HB   PHE  43          1HB       PHE  43  -7.014  10.254   3.994
 1069   2HB   PHE  43          2HB       PHE  43  -5.727  11.389   3.587
 1070    HD1  PHE  43           HD1      PHE  43  -3.858  11.774   5.305
 1071    HD2  PHE  43           HD2      PHE  43  -6.628   8.498   5.538
 1072    HE1  PHE  43           HE1      PHE  43  -2.314  10.577   6.827
 1073    HE2  PHE  43           HE2      PHE  43  -5.082   7.301   7.063
 1074    HZ   PHE  43           HZ       PHE  43  -2.925   8.341   7.708
 1075    H    LEU  44           H        LEU  44  -9.503  12.001   4.665
 1076    HA   LEU  44           HA       LEU  44  -9.714  13.280   2.196
 1077   1HB   LEU  44          1HB       LEU  44 -11.576  12.181   3.515
 1078   2HB   LEU  44          2HB       LEU  44 -11.656  13.643   4.494
 1079    HG   LEU  44           HG       LEU  44 -11.896  14.868   2.166
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.766  12.033   1.520
 1081   2HD1  LEU  44          2HD1      LEU  44 -13.151  13.442   0.535
 1082   3HD1  LEU  44          3HD1      LEU  44 -11.474  12.941   0.735
 1083   1HD2  LEU  44          1HD2      LEU  44 -13.640  14.774   3.917
 1084   2HD2  LEU  44          2HD2      LEU  44 -14.346  14.611   2.309
 1085   3HD2  LEU  44          3HD2      LEU  44 -14.141  13.188   3.330
 1086    H    GLU  45           H        GLU  45  -9.902  14.832   5.404
 1087    HA   GLU  45           HA       GLU  45 -10.204  17.497   4.518
 1088   1HB   GLU  45          1HB       GLU  45 -10.287  16.580   6.919
 1089   2HB   GLU  45          2HB       GLU  45  -8.529  16.721   6.913
 1090   1HG   GLU  45          1HG       GLU  45  -9.275  18.776   7.827
 1091   2HG   GLU  45          2HG       GLU  45  -8.907  19.157   6.144
 1092    H    GLU  46           H        GLU  46  -7.348  15.465   4.652
 1093    HA   GLU  46           HA       GLU  46  -5.561  17.747   4.034
 1094   1HB   GLU  46          1HB       GLU  46  -5.026  14.792   4.444
 1095   2HB   GLU  46          2HB       GLU  46  -3.777  15.995   4.119
 1096   1HG   GLU  46          1HG       GLU  46  -4.209  17.147   6.159
 1097   2HG   GLU  46          2HG       GLU  46  -5.727  16.283   6.410
 1098    H    ILE  47           H        ILE  47  -7.110  17.788   1.923
 1099    HA   ILE  47           HA       ILE  47  -5.618  16.309  -0.228
 1100    HB   ILE  47           HB       ILE  47  -8.577  16.971  -0.080
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.162  14.320  -0.500
 1102   2HG1  ILE  47          2HG1      ILE  47  -7.695  14.892   1.080
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.833  16.040  -2.375
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.579  15.795  -2.359
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.919  17.428  -2.336
 1106   1HD1  ILE  47          1HD1      ILE  47  -9.593  14.707  -1.265
 1107   2HD1  ILE  47          2HD1      ILE  47  -9.304  13.338  -0.193
 1108   3HD1  ILE  47          3HD1      ILE  47  -9.986  14.832   0.449
 1109    H    LYS  48           H        LYS  48  -4.284  17.933  -0.978
 1110    HA   LYS  48           HA       LYS  48  -5.376  20.669  -1.290
 1111   1HB   LYS  48          1HB       LYS  48  -3.048  20.174  -0.362
 1112   2HB   LYS  48          2HB       LYS  48  -2.592  19.716  -2.003
 1113   1HG   LYS  48          1HG       LYS  48  -3.462  21.986  -2.753
 1114   2HG   LYS  48          2HG       LYS  48  -3.565  22.419  -1.047
 1115   1HD   LYS  48          1HD       LYS  48  -1.035  21.434  -2.399
 1116   2HD   LYS  48          2HD       LYS  48  -1.415  23.135  -2.136
 1117   1HE   LYS  48          1HE       LYS  48  -1.698  22.504   0.349
 1118   2HE   LYS  48          2HE       LYS  48  -0.881  20.999  -0.071
 1119   1HZ   LYS  48          1HZ       LYS  48   0.692  22.844  -1.229
 1120   2HZ   LYS  48          2HZ       LYS  48   0.183  23.669   0.163
 1121   3HZ   LYS  48          3HZ       LYS  48   0.967  22.168   0.305
 1122    H    GLU  49           H        GLU  49  -3.896  18.113  -3.311
 1123    HA   GLU  49           HA       GLU  49  -4.549  19.578  -5.778
 1124   1HB   GLU  49          1HB       GLU  49  -3.639  16.702  -5.609
 1125   2HB   GLU  49          2HB       GLU  49  -3.389  17.858  -6.919
 1126   1HG   GLU  49          1HG       GLU  49  -2.127  17.942  -4.164
 1127   2HG   GLU  49          2HG       GLU  49  -1.306  17.626  -5.693
 1128    H    GLN  50           H        GLN  50  -6.931  19.518  -4.904
 1129    HA   GLN  50           HA       GLN  50  -8.539  17.284  -4.745
 1130   1HB   GLN  50          1HB       GLN  50  -9.257  19.826  -6.232
 1131   2HB   GLN  50          2HB       GLN  50 -10.393  18.671  -5.535
 1132   1HG   GLN  50          1HG       GLN  50  -9.388  19.098  -3.289
 1133   2HG   GLN  50          2HG       GLN  50  -8.366  20.338  -4.016
 1134   1HE2  GLN  50          2HE2      GLN  50  -9.425  22.308  -4.812
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.000  22.711  -4.324
 1136    H    GLU  51           H        GLU  51  -6.941  18.505  -7.592
 1137    HA   GLU  51           HA       GLU  51  -8.628  17.087  -9.490
 1138   1HB   GLU  51          1HB       GLU  51  -5.918  18.420  -9.724
 1139   2HB   GLU  51          2HB       GLU  51  -6.667  17.575 -11.079
 1140   1HG   GLU  51          1HG       GLU  51  -7.153  20.021 -11.099
 1141   2HG   GLU  51          2HG       GLU  51  -8.616  19.043 -10.964
 1142    H    VAL  52           H        VAL  52  -5.882  16.164  -7.542
 1143    HA   VAL  52           HA       VAL  52  -5.246  13.808  -9.171
 1144    HB   VAL  52           HB       VAL  52  -4.617  14.544  -6.289
 1145   1HG1  VAL  52          1HG1      VAL  52  -3.836  12.150  -7.968
 1146   2HG1  VAL  52          2HG1      VAL  52  -2.922  12.647  -6.544
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.607  12.153  -6.381
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.537  15.869  -8.156
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.403  15.015  -7.108
 1150   3HG2  VAL  52          3HG2      VAL  52  -2.794  14.364  -8.699
 1151    H    VAL  53           H        VAL  53  -7.015  14.411  -6.101
 1152    HA   VAL  53           HA       VAL  53  -7.937  11.725  -5.827
 1153    HB   VAL  53           HB       VAL  53  -9.135  14.346  -4.876
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.845  11.465  -4.289
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.271  12.781  -3.194
 1156   3HG1  VAL  53          3HG1      VAL  53 -10.913  12.757  -4.836
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.295  12.281  -3.640
 1158   2HG2  VAL  53          2HG2      VAL  53  -6.988  14.002  -3.872
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.167  13.471  -2.674
 1160    H    ASP  54           H        ASP  54  -9.084  14.491  -7.667
 1161    HA   ASP  54           HA       ASP  54 -11.690  13.543  -8.286
 1162   1HB   ASP  54          1HB       ASP  54 -10.840  15.858  -8.736
 1163   2HB   ASP  54          2HB       ASP  54  -9.897  15.204 -10.076
 1164    H    LYS  55           H        LYS  55  -8.617  13.202 -10.108
 1165    HA   LYS  55           HA       LYS  55  -9.781  11.593 -12.177
 1166   1HB   LYS  55          1HB       LYS  55  -6.897  11.731 -11.231
 1167   2HB   LYS  55          2HB       LYS  55  -7.431  10.998 -12.745
 1168   1HG   LYS  55          1HG       LYS  55  -8.170  13.096 -13.618
 1169   2HG   LYS  55          2HG       LYS  55  -8.047  13.874 -12.041
 1170   1HD   LYS  55          1HD       LYS  55  -6.129  14.568 -13.321
 1171   2HD   LYS  55          2HD       LYS  55  -5.555  13.421 -12.113
 1172   1HE   LYS  55          1HE       LYS  55  -5.420  11.654 -13.728
 1173   2HE   LYS  55          2HE       LYS  55  -6.300  12.598 -14.930
 1174   1HZ   LYS  55          1HZ       LYS  55  -4.468  14.191 -14.942
 1175   2HZ   LYS  55          2HZ       LYS  55  -3.616  13.230 -13.830
 1176   3HZ   LYS  55          3HZ       LYS  55  -3.945  12.636 -15.384
 1177    H    VAL  56           H        VAL  56  -8.641  10.782  -8.963
 1178    HA   VAL  56           HA       VAL  56  -8.342   7.938  -9.372
 1179    HB   VAL  56           HB       VAL  56  -9.083   9.595  -6.950
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.794   6.612  -7.312
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.427   7.366  -5.764
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.045   7.500  -6.445
 1183   1HG2  VAL  56          1HG2      VAL  56  -6.772   9.813  -7.870
 1184   2HG2  VAL  56          2HG2      VAL  56  -6.788   9.075  -6.268
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.568   8.069  -7.700
 1186    H    MET  57           H        MET  57 -11.080   9.859  -8.096
 1187    HA   MET  57           HA       MET  57 -12.941   7.765  -7.981
 1188   1HB   MET  57          1HB       MET  57 -13.426  10.690  -8.620
 1189   2HB   MET  57          2HB       MET  57 -14.671   9.544  -8.122
 1190   1HG   MET  57          1HG       MET  57 -13.129   9.099  -6.068
 1191   2HG   MET  57          2HG       MET  57 -12.356  10.619  -6.518
 1192   1HE   MET  57          1HE       MET  57 -13.351  10.367  -3.816
 1193   2HE   MET  57          2HE       MET  57 -15.014  10.818  -3.412
 1194   3HE   MET  57          3HE       MET  57 -14.670   9.236  -4.106
 1195    H    GLU  58           H        GLU  58 -11.752   9.500 -10.787
 1196    HA   GLU  58           HA       GLU  58 -13.893   8.412 -12.520
 1197   1HB   GLU  58          1HB       GLU  58 -12.941  10.751 -12.861
 1198   2HB   GLU  58          2HB       GLU  58 -11.431   9.983 -13.350
 1199   1HG   GLU  58          1HG       GLU  58 -12.701   8.727 -15.108
 1200   2HG   GLU  58          2HG       GLU  58 -14.136   9.658 -14.677
 1201    H    THR  59           H        THR  59 -10.413   7.914 -11.954
 1202    HA   THR  59           HA       THR  59 -10.214   5.950 -14.080
 1203    HB   THR  59           HB       THR  59  -8.154   5.245 -12.504
 1204    HG1  THR  59           HG1      THR  59  -8.241   7.891 -11.752
 1205   1HG2  THR  59          1HG2      THR  59  -8.298   7.881 -13.996
 1206   2HG2  THR  59          2HG2      THR  59  -6.814   7.039 -13.552
 1207   3HG2  THR  59          3HG2      THR  59  -7.927   6.312 -14.710
 1208    H    LEU  60           H        LEU  60 -11.047   5.809 -10.617
 1209    HA   LEU  60           HA       LEU  60 -11.178   2.904 -10.504
 1210   1HB   LEU  60          1HB       LEU  60 -11.003   4.155  -8.438
 1211   2HB   LEU  60          2HB       LEU  60 -12.390   5.153  -8.865
 1212    HG   LEU  60           HG       LEU  60 -13.898   3.271  -8.646
 1213   1HD1  LEU  60          1HD1      LEU  60 -11.331   1.690  -8.453
 1214   2HD1  LEU  60          2HD1      LEU  60 -12.843   1.051  -7.813
 1215   3HD1  LEU  60          3HD1      LEU  60 -12.705   1.430  -9.527
 1216   1HD2  LEU  60          1HD2      LEU  60 -13.139   4.450  -6.563
 1217   2HD2  LEU  60          2HD2      LEU  60 -13.643   2.784  -6.280
 1218   3HD2  LEU  60          3HD2      LEU  60 -11.927   3.188  -6.342
 1219    H    ASP  61           H        ASP  61 -13.742   5.412 -10.666
 1220    HA   ASP  61           HA       ASP  61 -15.899   3.691 -11.140
 1221   1HB   ASP  61          1HB       ASP  61 -16.149   6.133 -10.831
 1222   2HB   ASP  61          2HB       ASP  61 -15.429   6.403 -12.419
 1223    H    GLU  62           H        GLU  62 -13.221   4.413 -13.190
 1224    HA   GLU  62           HA       GLU  62 -14.582   3.258 -15.581
 1225   1HB   GLU  62          1HB       GLU  62 -11.986   4.690 -15.157
 1226   2HB   GLU  62          2HB       GLU  62 -12.402   3.920 -16.681
 1227   1HG   GLU  62          1HG       GLU  62 -14.150   5.998 -15.339
 1228   2HG   GLU  62          2HG       GLU  62 -12.963   6.393 -16.582
 1229    H    ASP  63           H        ASP  63 -14.081   1.623 -13.486
 1230    HA   ASP  63           HA       ASP  63 -11.803   0.073 -13.217
 1231   1HB   ASP  63          1HB       ASP  63 -13.250  -1.822 -12.746
 1232   2HB   ASP  63          2HB       ASP  63 -13.991  -0.362 -12.091
 1233    H    GLY  64           H        GLY  64 -14.081   0.123 -15.894
 1234   1HA   GLY  64          1HA       GLY  64 -14.063  -0.872 -17.997
 1235   2HA   GLY  64          2HA       GLY  64 -12.327  -0.570 -17.912
 1236    H    ASP  65           H        ASP  65 -12.736  -2.630 -15.405
 1237    HA   ASP  65           HA       ASP  65 -12.234  -5.024 -17.123
 1238   1HB   ASP  65          1HB       ASP  65 -10.421  -4.417 -15.593
 1239   2HB   ASP  65          2HB       ASP  65 -11.527  -4.517 -14.223
 1240    H    GLY  66           H        GLY  66 -14.409  -3.951 -14.395
 1241   1HA   GLY  66          1HA       GLY  66 -16.616  -4.960 -14.252
 1242   2HA   GLY  66          2HA       GLY  66 -15.924  -6.470 -14.842
 1243    H    GLU  67           H        GLU  67 -13.518  -6.023 -13.064
 1244    HA   GLU  67           HA       GLU  67 -14.661  -6.202 -10.344
 1245   1HB   GLU  67          1HB       GLU  67 -13.198  -8.503 -11.675
 1246   2HB   GLU  67          2HB       GLU  67 -13.487  -8.399  -9.938
 1247   1HG   GLU  67          1HG       GLU  67 -15.961  -8.143 -10.490
 1248   2HG   GLU  67          2HG       GLU  67 -15.547  -8.589 -12.145
 1249    H    CYS  68           H        CYS  68 -13.224  -5.314  -8.878
 1250    HA   CYS  68           HA       CYS  68 -10.470  -4.709  -9.868
 1251   1HB   CYS  68          1HB       CYS  68 -11.532  -2.715  -9.133
 1252   2HB   CYS  68          2HB       CYS  68 -12.227  -3.503  -7.721
 1253    HG   CYS  68           HG       CYS  68  -9.658  -3.721  -6.844
 1254    H    ASP  69           H        ASP  69  -8.827  -5.939  -9.076
 1255    HA   ASP  69           HA       ASP  69  -9.357  -7.860  -6.919
 1256   1HB   ASP  69          1HB       ASP  69  -6.929  -8.494  -7.367
 1257   2HB   ASP  69          2HB       ASP  69  -8.030  -8.683  -8.732
 1258    H    PHE  70           H        PHE  70  -7.082  -8.029  -5.464
 1259    HA   PHE  70           HA       PHE  70  -7.244  -5.665  -3.768
 1260   1HB   PHE  70          1HB       PHE  70  -6.864  -8.078  -2.967
 1261   2HB   PHE  70          2HB       PHE  70  -5.218  -7.915  -3.572
 1262    HD1  PHE  70           HD1      PHE  70  -3.832  -5.883  -2.711
 1263    HD2  PHE  70           HD2      PHE  70  -7.404  -7.322  -0.804
 1264    HE1  PHE  70           HE1      PHE  70  -3.172  -4.743  -0.614
 1265    HE2  PHE  70           HE2      PHE  70  -6.734  -6.189   1.296
 1266    HZ   PHE  70           HZ       PHE  70  -4.621  -4.897   1.389
 1267    H    GLN  71           H        GLN  71  -4.975  -6.928  -6.159
 1268    HA   GLN  71           HA       GLN  71  -2.799  -5.179  -5.594
 1269   1HB   GLN  71          1HB       GLN  71  -2.471  -6.991  -7.152
 1270   2HB   GLN  71          2HB       GLN  71  -3.774  -6.414  -8.187
 1271   1HG   GLN  71          1HG       GLN  71  -1.441  -5.881  -9.020
 1272   2HG   GLN  71          2HG       GLN  71  -2.498  -4.482  -8.851
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.276  -6.351  -6.687
 1274   2HE2  GLN  71          1HE2      GLN  71   0.444  -4.974  -6.003
 1275    H    GLU  72           H        GLU  72  -5.750  -4.726  -7.511
 1276    HA   GLU  72           HA       GLU  72  -5.005  -2.078  -8.445
 1277   1HB   GLU  72          1HB       GLU  72  -7.550  -3.695  -8.414
 1278   2HB   GLU  72          2HB       GLU  72  -7.596  -1.990  -8.863
 1279   1HG   GLU  72          1HG       GLU  72  -6.049  -2.356 -10.681
 1280   2HG   GLU  72          2HG       GLU  72  -5.744  -4.012 -10.154
 1281    H    PHE  73           H        PHE  73  -6.386  -3.337  -5.546
 1282    HA   PHE  73           HA       PHE  73  -7.517  -0.777  -4.585
 1283   1HB   PHE  73          1HB       PHE  73  -8.479  -2.856  -3.724
 1284   2HB   PHE  73          2HB       PHE  73  -6.887  -3.430  -3.241
 1285    HD1  PHE  73           HD1      PHE  73  -9.040  -0.393  -2.752
 1286    HD2  PHE  73           HD2      PHE  73  -6.349  -3.230  -0.976
 1287    HE1  PHE  73           HE1      PHE  73  -9.345   0.698  -0.544
 1288    HE2  PHE  73           HE2      PHE  73  -6.655  -2.142   1.229
 1289    HZ   PHE  73           HZ       PHE  73  -8.153  -0.179   1.447
 1290    H    MET  74           H        MET  74  -4.443  -2.522  -4.050
 1291    HA   MET  74           HA       MET  74  -3.536  -0.494  -2.189
 1292   1HB   MET  74          1HB       MET  74  -2.499  -2.854  -2.667
 1293   2HB   MET  74          2HB       MET  74  -1.666  -2.040  -3.991
 1294   1HG   MET  74          1HG       MET  74  -0.160  -1.877  -2.169
 1295   2HG   MET  74          2HG       MET  74  -0.944  -0.299  -2.225
 1296   1HE   MET  74          1HE       MET  74  -0.857   0.639  -0.079
 1297   2HE   MET  74          2HE       MET  74  -2.596   0.626  -0.358
 1298   3HE   MET  74          3HE       MET  74  -1.964   0.198   1.229
 1299    H    ALA  75           H        ALA  75  -2.888  -0.883  -5.742
 1300    HA   ALA  75           HA       ALA  75  -1.421   1.505  -6.044
 1301   1HB   ALA  75          1HB       ALA  75  -3.413   0.233  -7.940
 1302   2HB   ALA  75          2HB       ALA  75  -2.238   1.471  -8.386
 1303   3HB   ALA  75          3HB       ALA  75  -1.686  -0.118  -7.855
 1304    H    PHE  76           H        PHE  76  -4.986   1.138  -6.322
 1305    HA   PHE  76           HA       PHE  76  -5.406   3.939  -6.781
 1306   1HB   PHE  76          1HB       PHE  76  -7.137   1.626  -5.980
 1307   2HB   PHE  76          2HB       PHE  76  -7.780   3.237  -5.676
 1308    HD1  PHE  76           HD1      PHE  76  -7.238   4.936  -7.777
 1309    HD2  PHE  76           HD2      PHE  76  -7.786   0.681  -8.024
 1310    HE1  PHE  76           HE1      PHE  76  -7.859   5.151 -10.164
 1311    HE2  PHE  76           HE2      PHE  76  -8.406   0.901 -10.412
 1312    HZ   PHE  76           HZ       PHE  76  -8.443   3.136 -11.482
 1313    H    VAL  77           H        VAL  77  -5.185   2.050  -3.809
 1314    HA   VAL  77           HA       VAL  77  -6.012   4.154  -2.028
 1315    HB   VAL  77           HB       VAL  77  -4.275   1.702  -1.652
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.077   3.826   0.348
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.670   2.181   0.843
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.467   3.182   0.030
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.879   1.691  -2.042
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.194   0.704  -0.754
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.951   2.250  -0.372
 1322    H    SER  78           H        SER  78  -2.927   3.347  -3.542
 1323    HA   SER  78           HA       SER  78  -1.324   5.130  -1.935
 1324   1HB   SER  78          1HB       SER  78   0.432   4.581  -3.381
 1325   2HB   SER  78          2HB       SER  78  -0.616   3.174  -3.537
 1326    HG   SER  78           HG       SER  78  -1.062   3.738  -5.524
 1327    H    MET  79           H        MET  79  -2.654   5.468  -5.255
 1328    HA   MET  79           HA       MET  79  -1.757   8.046  -5.817
 1329   1HB   MET  79          1HB       MET  79  -3.144   6.442  -7.282
 1330   2HB   MET  79          2HB       MET  79  -4.559   7.150  -6.505
 1331   1HG   MET  79          1HG       MET  79  -4.315   8.504  -8.401
 1332   2HG   MET  79          2HG       MET  79  -3.458   9.438  -7.176
 1333   1HE   MET  79          1HE       MET  79  -3.406   6.856  -9.810
 1334   2HE   MET  79          2HE       MET  79  -3.080   8.266 -10.828
 1335   3HE   MET  79          3HE       MET  79  -1.868   6.998 -10.660
 1336    H    VAL  80           H        VAL  80  -4.554   7.149  -3.816
 1337    HA   VAL  80           HA       VAL  80  -5.457   9.893  -3.532
 1338    HB   VAL  80           HB       VAL  80  -6.013   7.456  -1.806
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.254  10.216  -1.925
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.058   8.835  -1.178
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.527   9.421  -0.529
 1342   1HG2  VAL  80          1HG2      VAL  80  -7.561   8.738  -4.080
 1343   2HG2  VAL  80          2HG2      VAL  80  -6.755   7.169  -4.126
 1344   3HG2  VAL  80          3HG2      VAL  80  -8.152   7.413  -3.076
 1345    H    THR  81           H        THR  81  -3.655   7.664  -1.381
 1346    HA   THR  81           HA       THR  81  -3.255   9.549   0.728
 1347    HB   THR  81           HB       THR  81  -1.432   7.271  -0.107
 1348    HG1  THR  81           HG1      THR  81  -3.081   6.843   1.990
 1349   1HG2  THR  81          1HG2      THR  81  -1.792   8.820   2.468
 1350   2HG2  THR  81          2HG2      THR  81  -0.922   7.289   2.372
 1351   3HG2  THR  81          3HG2      THR  81  -0.332   8.696   1.487
 1352    H    THR  82           H        THR  82  -1.172   8.661  -2.034
 1353    HA   THR  82           HA       THR  82   0.953  10.454  -1.472
 1354    HB   THR  82           HB       THR  82   1.413  10.308  -3.942
 1355    HG1  THR  82           HG1      THR  82  -1.118   9.097  -3.802
 1356   1HG2  THR  82          1HG2      THR  82   2.200   8.583  -2.332
 1357   2HG2  THR  82          2HG2      THR  82   0.711   7.679  -2.609
 1358   3HG2  THR  82          3HG2      THR  82   1.862   7.906  -3.926
 1359    H    ALA  83           H        ALA  83  -2.249  11.049  -2.684
 1360    HA   ALA  83           HA       ALA  83  -1.724  13.560  -3.993
 1361   1HB   ALA  83          1HB       ALA  83  -3.840  12.125  -4.165
 1362   2HB   ALA  83          2HB       ALA  83  -4.303  12.802  -2.604
 1363   3HB   ALA  83          3HB       ALA  83  -4.093  13.863  -3.998
 1364    H    CYS  84           H        CYS  84  -2.384  12.634  -0.651
 1365    HA   CYS  84           HA       CYS  84  -2.715  15.372   0.281
 1366   1HB   CYS  84          1HB       CYS  84  -1.930  12.992   1.975
 1367   2HB   CYS  84          2HB       CYS  84  -2.814  14.436   2.471
 1368    HG   CYS  84           HG       CYS  84  -4.443  12.333   1.984
 1369    H    HIS  85           H        HIS  85  -0.851  16.516  -0.416
 1370    HA   HIS  85           HA       HIS  85   1.831  15.726  -0.231
 1371   1HB   HIS  85          1HB       HIS  85   0.562  18.449   0.154
 1372   2HB   HIS  85          2HB       HIS  85   2.308  18.209   0.087
 1373    HD1  HIS  85           HD1      HIS  85   1.750  19.825  -2.155
 1374    HD2  HIS  85           HD2      HIS  85   0.796  15.772  -2.361
 1375    HE1  HIS  85           HE1      HIS  85   1.526  19.266  -4.616
 1376    H    GLU  86           H        GLU  86  -0.381  16.127   2.308
 1377    HA   GLU  86           HA       GLU  86   1.497  16.975   4.358
 1378   1HB   GLU  86          1HB       GLU  86  -1.093  15.479   4.808
 1379   2HB   GLU  86          2HB       GLU  86  -0.286  16.603   5.902
 1380   1HG   GLU  86          1HG       GLU  86  -1.547  17.302   3.234
 1381   2HG   GLU  86          2HG       GLU  86  -2.183  17.716   4.826
 1382    H    PHE  87           H        PHE  87   2.288  14.630   2.707
 1383    HA   PHE  87           HA       PHE  87   2.020  12.243   4.300
 1384   1HB   PHE  87          1HB       PHE  87   2.727  12.527   1.790
 1385   2HB   PHE  87          2HB       PHE  87   4.347  12.753   2.441
 1386    HD1  PHE  87           HD1      PHE  87   1.414  10.444   2.999
 1387    HD2  PHE  87           HD2      PHE  87   5.673  10.826   2.531
 1388    HE1  PHE  87           HE1      PHE  87   1.665   7.993   3.227
 1389    HE2  PHE  87           HE2      PHE  87   5.915   8.374   2.763
 1390    HZ   PHE  87           HZ       PHE  87   3.912   6.958   3.112
 1391    H    PHE  88           H        PHE  88   4.762  14.512   3.876
 1392    HA   PHE  88           HA       PHE  88   5.996  13.429   6.355
 1393   1HB   PHE  88          1HB       PHE  88   6.968  15.039   4.013
 1394   2HB   PHE  88          2HB       PHE  88   7.810  15.229   5.549
 1395    HD1  PHE  88           HD1      PHE  88   6.181  12.083   4.403
 1396    HD2  PHE  88           HD2      PHE  88   9.883  14.190   4.952
 1397    HE1  PHE  88           HE1      PHE  88   7.431   9.988   3.984
 1398    HE2  PHE  88           HE2      PHE  88  11.136  12.091   4.534
 1399    HZ   PHE  88           HZ       PHE  88   9.910   9.991   4.050
 1400    H    GLU  89           H        GLU  89   4.605  16.373   5.000
 1401    HA   GLU  89           HA       GLU  89   5.098  17.867   7.499
 1402   1HB   GLU  89          1HB       GLU  89   5.297  18.908   5.189
 1403   2HB   GLU  89          2HB       GLU  89   3.542  18.776   5.068
 1404   1HG   GLU  89          1HG       GLU  89   3.945  20.973   5.897
 1405   2HG   GLU  89          2HG       GLU  89   3.448  20.031   7.303
 1406    H    HIS  90           H        HIS  90   3.663  16.119   8.588
 1407    HA   HIS  90           HA       HIS  90   0.814  16.207   8.076
 1408   1HB   HIS  90          1HB       HIS  90   2.048  14.302   9.203
 1409   2HB   HIS  90          2HB       HIS  90   2.194  15.331  10.627
 1410    HD1  HIS  90           HD1      HIS  90   0.573  14.178  12.189
 1411    HD2  HIS  90           HD2      HIS  90  -1.131  14.993   8.471
 1412    HE1  HIS  90           HE1      HIS  90  -1.894  13.647  12.397
 1413    H    GLU  91           H        GLU  91   1.434  18.813   8.172
 1414    HA   GLU  91           HA       GLU  91  -0.193  19.833  10.307
 1415   1HB   GLU  91          1HB       GLU  91   1.668  21.210  11.384
 1416   2HB   GLU  91          2HB       GLU  91   1.672  19.488  11.766
 1417   1HG   GLU  91          1HG       GLU  91   3.378  19.082  10.055
 1418   2HG   GLU  91          2HG       GLU  91   3.346  20.785   9.596
  Start of MODEL   14
    1   1H    MET   0          1H        MET   0 -11.803   5.925  13.187
    2   2H    MET   0          2H        MET   0 -11.663   7.424  13.968
    3   3H    MET   0          3H        MET   0 -11.038   7.222  12.402
    4    HA   MET   0           HA       MET   0  -9.089   6.656  13.244
    5   1HB   MET   0          1HB       MET   0 -10.563   6.740  15.893
    6   2HB   MET   0          2HB       MET   0  -8.813   6.587  15.736
    7   1HG   MET   0          1HG       MET   0  -8.704   8.728  14.552
    8   2HG   MET   0          2HG       MET   0 -10.460   8.873  14.615
    9   1HE   MET   0          1HE       MET   0  -9.742  11.308  15.565
   10   2HE   MET   0          2HE       MET   0  -8.859  11.549  17.070
   11   3HE   MET   0          3HE       MET   0  -8.046  10.840  15.668
   12    H    SER   1           H        SER   1 -10.114   4.553  12.080
   13    HA   SER   1           HA       SER   1 -10.509   2.291  13.895
   14   1HB   SER   1          1HB       SER   1 -10.745   0.971  11.880
   15   2HB   SER   1          2HB       SER   1 -11.601   2.489  11.626
   16    HG   SER   1           HG       SER   1 -10.283   2.034   9.850
   17    H    GLU   2           H        GLU   2  -9.069   0.295  13.590
   18    HA   GLU   2           HA       GLU   2  -6.403   0.865  14.319
   19   1HB   GLU   2          1HB       GLU   2  -7.622  -1.597  13.043
   20   2HB   GLU   2          2HB       GLU   2  -5.954  -1.539  13.611
   21   1HG   GLU   2          1HG       GLU   2  -8.276  -0.797  15.399
   22   2HG   GLU   2          2HG       GLU   2  -7.697  -2.458  15.261
   23    H    LEU   3           H        LEU   3  -7.861   0.429  11.145
   24    HA   LEU   3           HA       LEU   3  -5.466   0.196   9.625
   25   1HB   LEU   3          1HB       LEU   3  -8.058  -0.001   8.984
   26   2HB   LEU   3          2HB       LEU   3  -7.827   1.671   8.485
   27    HG   LEU   3           HG       LEU   3  -6.180  -0.701   7.545
   28   1HD1  LEU   3          1HD1      LEU   3  -8.557  -0.513   6.685
   29   2HD1  LEU   3          2HD1      LEU   3  -8.106   1.041   5.984
   30   3HD1  LEU   3          3HD1      LEU   3  -7.314  -0.437   5.437
   31   1HD2  LEU   3          1HD2      LEU   3  -6.037   2.274   7.015
   32   2HD2  LEU   3          2HD2      LEU   3  -4.738   1.181   7.494
   33   3HD2  LEU   3          3HD2      LEU   3  -5.395   1.105   5.861
   34    H    GLU   4           H        GLU   4  -7.411   3.129  10.390
   35    HA   GLU   4           HA       GLU   4  -5.780   4.991   9.066
   36   1HB   GLU   4          1HB       GLU   4  -7.404   5.237  11.608
   37   2HB   GLU   4          2HB       GLU   4  -6.605   6.616  10.852
   38   1HG   GLU   4          1HG       GLU   4  -7.869   6.316   8.811
   39   2HG   GLU   4          2HG       GLU   4  -8.550   4.800   9.403
   40    H    LYS   5           H        LYS   5  -5.543   3.833  12.424
   41    HA   LYS   5           HA       LYS   5  -3.366   5.290  13.370
   42   1HB   LYS   5          1HB       LYS   5  -4.125   2.394  13.778
   43   2HB   LYS   5          2HB       LYS   5  -2.791   3.150  14.650
   44   1HG   LYS   5          1HG       LYS   5  -4.354   4.895  15.481
   45   2HG   LYS   5          2HG       LYS   5  -5.682   4.067  14.665
   46   1HD   LYS   5          1HD       LYS   5  -5.139   2.010  15.997
   47   2HD   LYS   5          2HD       LYS   5  -3.949   2.957  16.891
   48   1HE   LYS   5          1HE       LYS   5  -6.079   2.868  18.120
   49   2HE   LYS   5          2HE       LYS   5  -5.732   4.518  17.602
   50   1HZ   LYS   5          1HZ       LYS   5  -7.332   2.738  15.887
   51   2HZ   LYS   5          2HZ       LYS   5  -8.064   3.533  17.198
   52   3HZ   LYS   5          3HZ       LYS   5  -7.328   4.435  15.965
   53    H    ALA   6           H        ALA   6  -3.349   2.404  11.319
   54    HA   ALA   6           HA       ALA   6  -0.437   2.242  11.181
   55   1HB   ALA   6          1HB       ALA   6  -2.763   0.785   9.964
   56   2HB   ALA   6          2HB       ALA   6  -1.173   0.595   9.230
   57   3HB   ALA   6          3HB       ALA   6  -1.426   0.143  10.916
   58    H    MET   7           H        MET   7  -2.930   3.763   9.178
   59    HA   MET   7           HA       MET   7  -1.259   4.076   6.862
   60   1HB   MET   7          1HB       MET   7  -3.798   5.230   7.857
   61   2HB   MET   7          2HB       MET   7  -2.874   6.350   6.860
   62   1HG   MET   7          1HG       MET   7  -3.367   3.509   5.967
   63   2HG   MET   7          2HG       MET   7  -4.548   4.783   5.662
   64   1HE   MET   7          1HE       MET   7  -1.948   2.821   4.234
   65   2HE   MET   7          2HE       MET   7  -3.357   3.216   3.252
   66   3HE   MET   7          3HE       MET   7  -1.736   3.664   2.702
   67    H    VAL   8           H        VAL   8  -1.841   6.200   9.672
   68    HA   VAL   8           HA       VAL   8   0.080   8.184   8.862
   69    HB   VAL   8           HB       VAL   8  -0.653   7.615  11.739
   70   1HG1  VAL   8          1HG1      VAL   8   0.990   9.440  11.013
   71   2HG1  VAL   8          2HG1      VAL   8  -0.391  10.243  10.263
   72   3HG1  VAL   8          3HG1      VAL   8  -0.368   9.971  12.006
   73   1HG2  VAL   8          1HG2      VAL   8  -2.371   8.777   9.535
   74   2HG2  VAL   8          2HG2      VAL   8  -2.779   7.492  10.671
   75   3HG2  VAL   8          3HG2      VAL   8  -2.651   9.157  11.234
   76    H    ALA   9           H        ALA   9   0.292   5.231  10.823
   77    HA   ALA   9           HA       ALA   9   2.908   5.611  11.853
   78   1HB   ALA   9          1HB       ALA   9   1.267   3.721  12.393
   79   2HB   ALA   9          2HB       ALA   9   1.813   2.956  10.900
   80   3HB   ALA   9          3HB       ALA   9   2.956   3.246  12.212
   81    H    LEU  10           H        LEU  10   1.843   4.080   8.804
   82    HA   LEU  10           HA       LEU  10   4.274   3.300   7.728
   83   1HB   LEU  10          1HB       LEU  10   1.920   4.637   6.389
   84   2HB   LEU  10          2HB       LEU  10   3.297   4.037   5.471
   85    HG   LEU  10           HG       LEU  10   1.632   2.350   7.368
   86   1HD1  LEU  10          1HD1      LEU  10   1.573   2.619   4.348
   87   2HD1  LEU  10          2HD1      LEU  10   0.763   1.332   5.241
   88   3HD1  LEU  10          3HD1      LEU  10   0.272   3.009   5.471
   89   1HD2  LEU  10          1HD2      LEU  10   4.052   1.836   5.662
   90   2HD2  LEU  10          2HD2      LEU  10   3.615   1.150   7.226
   91   3HD2  LEU  10          3HD2      LEU  10   2.842   0.558   5.760
   92    H    ILE  11           H        ILE  11   2.912   6.594   7.801
   93    HA   ILE  11           HA       ILE  11   5.031   7.842   6.320
   94    HB   ILE  11           HB       ILE  11   3.265   9.055   8.474
   95   1HG1  ILE  11          1HG1      ILE  11   2.864   8.982   5.468
   96   2HG1  ILE  11          2HG1      ILE  11   2.041   7.905   6.597
   97   1HG2  ILE  11          1HG2      ILE  11   4.795  10.298   6.165
   98   2HG2  ILE  11          2HG2      ILE  11   3.724  11.165   7.265
   99   3HG2  ILE  11          3HG2      ILE  11   5.215  10.444   7.871
  100   1HD1  ILE  11          1HD1      ILE  11   1.203   9.967   7.802
  101   2HD1  ILE  11          2HD1      ILE  11   1.843  10.924   6.466
  102   3HD1  ILE  11          3HD1      ILE  11   0.556   9.754   6.175
  103    H    ASP  12           H        ASP  12   4.495   7.260   9.778
  104    HA   ASP  12           HA       ASP  12   6.645   8.641  10.931
  105   1HB   ASP  12          1HB       ASP  12   5.695   5.891  11.736
  106   2HB   ASP  12          2HB       ASP  12   6.534   7.066  12.742
  107    H    VAL  13           H        VAL  13   6.622   5.248   9.735
  108    HA   VAL  13           HA       VAL  13   9.496   4.987  10.146
  109    HB   VAL  13           HB       VAL  13   7.475   3.227   8.715
  110   1HG1  VAL  13          1HG1      VAL  13  10.422   2.847   9.299
  111   2HG1  VAL  13          2HG1      VAL  13   9.338   1.489   8.996
  112   3HG1  VAL  13          3HG1      VAL  13   9.598   2.706   7.747
  113   1HG2  VAL  13          1HG2      VAL  13   8.834   3.045  11.426
  114   2HG2  VAL  13          2HG2      VAL  13   7.132   3.406  11.137
  115   3HG2  VAL  13          3HG2      VAL  13   7.773   1.811  10.745
  116    H    PHE  14           H        PHE  14   7.495   5.406   7.193
  117    HA   PHE  14           HA       PHE  14   9.642   5.163   5.392
  118   1HB   PHE  14          1HB       PHE  14   7.266   5.439   4.683
  119   2HB   PHE  14          2HB       PHE  14   7.348   7.138   5.153
  120    HD1  PHE  14           HD1      PHE  14   8.589   4.595   2.773
  121    HD2  PHE  14           HD2      PHE  14   8.598   8.755   3.846
  122    HE1  PHE  14           HE1      PHE  14   9.602   5.160   0.581
  123    HE2  PHE  14           HE2      PHE  14   9.612   9.318   1.653
  124    HZ   PHE  14           HZ       PHE  14  10.114   7.520   0.022
  125    H    HIS  15           H        HIS  15   8.672   7.836   7.449
  126    HA   HIS  15           HA       HIS  15  10.586   9.727   6.323
  127   1HB   HIS  15          1HB       HIS  15   8.563  10.592   7.333
  128   2HB   HIS  15          2HB       HIS  15   8.905   9.755   8.845
  129    HD1  HIS  15           HD1      HIS  15   8.970  12.033  10.135
  130    HD2  HIS  15           HD2      HIS  15  11.857  11.683   7.151
  131    HE1  HIS  15           HE1      HIS  15  10.626  13.910  10.519
  132    H    GLN  16           H        GLN  16  10.534   7.425   8.987
  133    HA   GLN  16           HA       GLN  16  12.702   8.387  10.506
  134   1HB   GLN  16          1HB       GLN  16  11.171   6.404  11.028
  135   2HB   GLN  16          2HB       GLN  16  12.216   5.449   9.975
  136   1HG   GLN  16          1HG       GLN  16  13.060   5.155  12.198
  137   2HG   GLN  16          2HG       GLN  16  14.174   6.260  11.390
  138   1HE2  GLN  16          2HE2      GLN  16  14.467   6.678  13.945
  139   2HE2  GLN  16          1HE2      GLN  16  13.540   7.961  14.558
  140    H    TYR  17           H        TYR  17  12.796   6.210   7.666
  141    HA   TYR  17           HA       TYR  17  15.679   6.004   7.711
  142   1HB   TYR  17          1HB       TYR  17  13.572   5.407   5.625
  143   2HB   TYR  17          2HB       TYR  17  15.292   5.216   5.286
  144    HD1  TYR  17           HD1      TYR  17  12.594   4.183   7.655
  145    HD2  TYR  17           HD2      TYR  17  16.458   3.286   6.005
  146    HE1  TYR  17           HE1      TYR  17  12.570   1.982   8.798
  147    HE2  TYR  17           HE2      TYR  17  16.434   1.085   7.148
  148    HH   TYR  17           HH       TYR  17  13.734   0.151   9.277
  149    H    SER  18           H        SER  18  13.374   7.983   5.845
  150    HA   SER  18           HA       SER  18  15.656   9.551   4.735
  151   1HB   SER  18          1HB       SER  18  12.699   9.621   4.073
  152   2HB   SER  18          2HB       SER  18  13.959  10.530   3.243
  153    HG   SER  18           HG       SER  18  13.188   7.968   2.918
  154    H    GLY  19           H        GLY  19  15.628  10.182   7.327
  155   1HA   GLY  19          1HA       GLY  19  14.012  12.703   7.562
  156   2HA   GLY  19          2HA       GLY  19  14.506  11.718   8.945
  157    H    ARG  20           H        ARG  20  17.046  11.325   7.099
  158    HA   ARG  20           HA       ARG  20  18.778  13.223   8.477
  159   1HB   ARG  20          1HB       ARG  20  19.260  11.574   5.974
  160   2HB   ARG  20          2HB       ARG  20  20.498  12.382   6.937
  161   1HG   ARG  20          1HG       ARG  20  19.777  11.006   8.909
  162   2HG   ARG  20          2HG       ARG  20  18.691  10.120   7.837
  163   1HD   ARG  20          1HD       ARG  20  21.697  10.339   7.496
  164   2HD   ARG  20          2HD       ARG  20  20.841   8.928   8.117
  165    HE   ARG  20           HE       ARG  20  19.627   9.280   5.700
  166   1HH1  ARG  20          1HH1      ARG  20  22.793   8.689   6.863
  167   2HH1  ARG  20          2HH1      ARG  20  23.457   8.336   5.303
  168   1HH2  ARG  20          1HH2      ARG  20  20.530   9.075   3.597
  169   2HH2  ARG  20          2HH2      ARG  20  22.176   8.556   3.454
  170    H    GLU  21           H        GLU  21  17.235  13.232   5.259
  171    HA   GLU  21           HA       GLU  21  17.828  16.148   5.213
  172   1HB   GLU  21          1HB       GLU  21  18.666  14.150   3.100
  173   2HB   GLU  21          2HB       GLU  21  18.406  15.847   2.699
  174   1HG   GLU  21          1HG       GLU  21  20.241  14.965   4.937
  175   2HG   GLU  21          2HG       GLU  21  20.801  15.210   3.285
  176    H    GLY  22           H        GLY  22  16.167  13.435   3.574
  177   1HA   GLY  22          1HA       GLY  22  14.099  13.418   2.447
  178   2HA   GLY  22          2HA       GLY  22  13.584  14.485   3.743
  179    H    ASP  23           H        ASP  23  16.189  15.782   1.982
  180    HA   ASP  23           HA       ASP  23  14.877  18.115   1.168
  181   1HB   ASP  23          1HB       ASP  23  17.367  17.679   1.035
  182   2HB   ASP  23          2HB       ASP  23  17.062  16.765  -0.443
  183    H    LYS  24           H        LYS  24  15.517  15.260  -0.909
  184    HA   LYS  24           HA       LYS  24  13.435  16.196  -2.799
  185   1HB   LYS  24          1HB       LYS  24  15.236  13.749  -2.874
  186   2HB   LYS  24          2HB       LYS  24  14.157  14.262  -4.171
  187   1HG   LYS  24          1HG       LYS  24  15.392  16.387  -4.367
  188   2HG   LYS  24          2HG       LYS  24  16.471  15.882  -3.065
  189   1HD   LYS  24          1HD       LYS  24  17.213  13.957  -4.397
  190   2HD   LYS  24          2HD       LYS  24  16.106  14.412  -5.693
  191   1HE   LYS  24          1HE       LYS  24  18.503  15.162  -6.034
  192   2HE   LYS  24          2HE       LYS  24  17.306  16.455  -6.110
  193   1HZ   LYS  24          1HZ       LYS  24  17.775  16.937  -3.768
  194   2HZ   LYS  24          2HZ       LYS  24  18.982  15.745  -3.764
  195   3HZ   LYS  24          3HZ       LYS  24  19.153  17.122  -4.744
  196    H    HIS  25           H        HIS  25  11.659  14.726  -3.368
  197    HA   HIS  25           HA       HIS  25  10.812  12.971  -1.083
  198   1HB   HIS  25          1HB       HIS  25   9.118  14.221  -3.277
  199   2HB   HIS  25          2HB       HIS  25   8.525  13.314  -1.886
  200    HD1  HIS  25           HD1      HIS  25   8.785  16.656  -2.921
  201    HD2  HIS  25           HD2      HIS  25   9.761  14.721   0.640
  202    HE1  HIS  25           HE1      HIS  25   8.875  18.448  -1.135
  203    H    LYS  26           H        LYS  26  12.694  12.001  -2.839
  204    HA   LYS  26           HA       LYS  26  11.137   9.982  -4.396
  205   1HB   LYS  26          1HB       LYS  26  13.627  11.471  -5.261
  206   2HB   LYS  26          2HB       LYS  26  12.994  10.047  -6.090
  207   1HG   LYS  26          1HG       LYS  26  10.886  11.187  -6.533
  208   2HG   LYS  26          2HG       LYS  26  11.413  12.588  -5.600
  209   1HD   LYS  26          1HD       LYS  26  13.234  12.994  -7.191
  210   2HD   LYS  26          2HD       LYS  26  12.772  11.560  -8.108
  211   1HE   LYS  26          1HE       LYS  26  11.772  13.391  -9.262
  212   2HE   LYS  26          2HE       LYS  26  10.462  12.639  -8.352
  213   1HZ   LYS  26          1HZ       LYS  26  11.077  14.306  -6.542
  214   2HZ   LYS  26          2HZ       LYS  26  11.920  15.137  -7.760
  215   3HZ   LYS  26          3HZ       LYS  26  10.248  14.894  -7.903
  216    H    LEU  27           H        LEU  27  12.159   7.890  -4.496
  217    HA   LEU  27           HA       LEU  27  14.468   7.494  -2.609
  218   1HB   LEU  27          1HB       LEU  27  12.173   6.731  -1.755
  219   2HB   LEU  27          2HB       LEU  27  12.212   5.525  -3.037
  220    HG   LEU  27           HG       LEU  27  14.413   4.715  -2.131
  221   1HD1  LEU  27          1HD1      LEU  27  13.857   6.913  -0.161
  222   2HD1  LEU  27          2HD1      LEU  27  14.609   5.437   0.444
  223   3HD1  LEU  27          3HD1      LEU  27  15.394   6.364  -0.827
  224   1HD2  LEU  27          1HD2      LEU  27  12.218   3.657  -1.574
  225   2HD2  LEU  27          2HD2      LEU  27  13.404   3.479  -0.282
  226   3HD2  LEU  27          3HD2      LEU  27  12.121   4.681  -0.141
  227    H    LYS  28           H        LYS  28  16.059   6.051  -3.358
  228    HA   LYS  28           HA       LYS  28  15.831   5.328  -6.221
  229   1HB   LYS  28          1HB       LYS  28  18.144   5.332  -4.265
  230   2HB   LYS  28          2HB       LYS  28  18.280   4.685  -5.901
  231   1HG   LYS  28          1HG       LYS  28  17.828   6.800  -6.892
  232   2HG   LYS  28          2HG       LYS  28  17.245   7.475  -5.370
  233   1HD   LYS  28          1HD       LYS  28  19.549   8.248  -5.946
  234   2HD   LYS  28          2HD       LYS  28  19.485   7.373  -4.416
  235   1HE   LYS  28          1HE       LYS  28  21.372   6.743  -6.066
  236   2HE   LYS  28          2HE       LYS  28  20.441   5.425  -5.355
  237   1HZ   LYS  28          1HZ       LYS  28  19.397   6.556  -7.821
  238   2HZ   LYS  28          2HZ       LYS  28  20.843   5.676  -7.960
  239   3HZ   LYS  28          3HZ       LYS  28  19.457   4.941  -7.307
  240    H    LYS  29           H        LYS  29  16.359   3.119  -6.932
  241    HA   LYS  29           HA       LYS  29  14.991   1.094  -5.472
  242   1HB   LYS  29          1HB       LYS  29  16.265  -0.457  -7.090
  243   2HB   LYS  29          2HB       LYS  29  15.183   0.746  -7.786
  244   1HG   LYS  29          1HG       LYS  29  16.918   2.055  -8.610
  245   2HG   LYS  29          2HG       LYS  29  18.051   1.530  -7.371
  246   1HD   LYS  29          1HD       LYS  29  18.348  -0.613  -8.435
  247   2HD   LYS  29          2HD       LYS  29  17.044  -0.286  -9.575
  248   1HE   LYS  29          1HE       LYS  29  19.533   0.083 -10.331
  249   2HE   LYS  29          2HE       LYS  29  18.309   1.271 -10.781
  250   1HZ   LYS  29          1HZ       LYS  29  18.930   2.575  -8.831
  251   2HZ   LYS  29          2HZ       LYS  29  20.138   1.443  -8.447
  252   3HZ   LYS  29          3HZ       LYS  29  20.249   2.357  -9.875
  253    H    SER  30           H        SER  30  18.455   1.852  -5.693
  254    HA   SER  30           HA       SER  30  19.474  -0.407  -4.331
  255   1HB   SER  30          1HB       SER  30  21.099   0.930  -5.341
  256   2HB   SER  30          2HB       SER  30  20.423   2.419  -4.686
  257    HG   SER  30           HG       SER  30  21.114   1.706  -2.618
  258    H    GLU  31           H        GLU  31  18.285   2.682  -3.013
  259    HA   GLU  31           HA       GLU  31  19.001   1.913  -0.309
  260   1HB   GLU  31          1HB       GLU  31  17.373   4.189  -1.459
  261   2HB   GLU  31          2HB       GLU  31  17.487   3.943   0.284
  262   1HG   GLU  31          1HG       GLU  31  19.202   5.543  -0.618
  263   2HG   GLU  31          2HG       GLU  31  19.902   4.155   0.215
  264    H    LEU  32           H        LEU  32  16.143   1.790  -2.333
  265    HA   LEU  32           HA       LEU  32  14.226   1.112  -0.312
  266   1HB   LEU  32          1HB       LEU  32  13.421   1.791  -2.486
  267   2HB   LEU  32          2HB       LEU  32  14.374   0.550  -3.290
  268    HG   LEU  32           HG       LEU  32  12.978  -1.209  -2.325
  269   1HD1  LEU  32          1HD1      LEU  32  11.682   1.112  -0.878
  270   2HD1  LEU  32          2HD1      LEU  32  10.892  -0.454  -1.059
  271   3HD1  LEU  32          3HD1      LEU  32  12.404  -0.332  -0.177
  272   1HD2  LEU  32          1HD2      LEU  32  12.234  -0.096  -4.416
  273   2HD2  LEU  32          2HD2      LEU  32  10.871  -0.675  -3.459
  274   3HD2  LEU  32          3HD2      LEU  32  11.286   1.039  -3.456
  275    H    LYS  33           H        LYS  33  16.364  -0.944  -2.345
  276    HA   LYS  33           HA       LYS  33  15.328  -3.400  -1.512
  277   1HB   LYS  33          1HB       LYS  33  17.076  -3.221  -3.238
  278   2HB   LYS  33          2HB       LYS  33  18.244  -2.722  -2.013
  279   1HG   LYS  33          1HG       LYS  33  18.220  -4.845  -0.958
  280   2HG   LYS  33          2HG       LYS  33  16.734  -5.328  -1.773
  281   1HD   LYS  33          1HD       LYS  33  18.732  -6.424  -2.761
  282   2HD   LYS  33          2HD       LYS  33  17.901  -5.392  -3.926
  283   1HE   LYS  33          1HE       LYS  33  20.465  -5.179  -3.801
  284   2HE   LYS  33          2HE       LYS  33  19.534  -3.682  -3.744
  285   1HZ   LYS  33          1HZ       LYS  33  20.461  -5.145  -1.335
  286   2HZ   LYS  33          2HZ       LYS  33  21.305  -3.851  -2.035
  287   3HZ   LYS  33          3HZ       LYS  33  19.752  -3.602  -1.392
  288    H    GLU  34           H        GLU  34  18.095  -1.661  -0.040
  289    HA   GLU  34           HA       GLU  34  18.493  -3.328   2.175
  290   1HB   GLU  34          1HB       GLU  34  19.801  -1.218   1.569
  291   2HB   GLU  34          2HB       GLU  34  18.533  -0.307   2.388
  292   1HG   GLU  34          1HG       GLU  34  20.260  -0.678   4.012
  293   2HG   GLU  34          2HG       GLU  34  18.942  -1.778   4.419
  294    H    LEU  35           H        LEU  35  15.976  -0.869   1.724
  295    HA   LEU  35           HA       LEU  35  14.919  -1.049   4.415
  296   1HB   LEU  35          1HB       LEU  35  14.460   0.817   2.741
  297   2HB   LEU  35          2HB       LEU  35  13.405  -0.313   1.902
  298    HG   LEU  35           HG       LEU  35  12.307  -0.626   4.291
  299   1HD1  LEU  35          1HD1      LEU  35  13.615   2.104   4.495
  300   2HD1  LEU  35          2HD1      LEU  35  12.345   1.521   5.568
  301   3HD1  LEU  35          3HD1      LEU  35  13.914   0.719   5.544
  302   1HD2  LEU  35          1HD2      LEU  35  11.924   1.789   2.501
  303   2HD2  LEU  35          2HD2      LEU  35  11.052   0.258   2.430
  304   3HD2  LEU  35          3HD2      LEU  35  10.806   1.350   3.793
  305    H    ILE  36           H        ILE  36  14.016  -2.669   1.343
  306    HA   ILE  36           HA       ILE  36  11.808  -4.165   2.276
  307    HB   ILE  36           HB       ILE  36  13.965  -4.813   0.255
  308   1HG1  ILE  36          1HG1      ILE  36  11.077  -3.908  -0.021
  309   2HG1  ILE  36          2HG1      ILE  36  12.476  -2.844  -0.151
  310   1HG2  ILE  36          1HG2      ILE  36  11.389  -6.269   0.928
  311   2HG2  ILE  36          2HG2      ILE  36  12.261  -6.502  -0.582
  312   3HG2  ILE  36          3HG2      ILE  36  13.020  -6.935   0.946
  313   1HD1  ILE  36          1HD1      ILE  36  13.299  -4.462  -1.989
  314   2HD1  ILE  36          2HD1      ILE  36  11.649  -5.085  -1.995
  315   3HD1  ILE  36          3HD1      ILE  36  11.954  -3.394  -2.392
  316    H    ASN  37           H        ASN  37  15.286  -4.709   2.702
  317    HA   ASN  37           HA       ASN  37  15.047  -7.390   3.683
  318   1HB   ASN  37          1HB       ASN  37  17.206  -5.300   3.975
  319   2HB   ASN  37          2HB       ASN  37  17.371  -6.943   4.596
  320   1HD2  ASN  37          2HD2      ASN  37  17.798  -8.629   3.082
  321   2HD2  ASN  37          1HD2      ASN  37  17.973  -8.360   1.415
  322    H    ASN  38           H        ASN  38  14.834  -4.255   5.320
  323    HA   ASN  38           HA       ASN  38  14.704  -5.656   7.970
  324   1HB   ASN  38          1HB       ASN  38  16.364  -3.874   7.825
  325   2HB   ASN  38          2HB       ASN  38  15.127  -2.736   7.291
  326   1HD2  ASN  38          2HD2      ASN  38  15.062  -5.210   9.917
  327   2HD2  ASN  38          1HD2      ASN  38  14.663  -4.108  11.145
  328    H    GLU  39           H        GLU  39  12.570  -4.556   5.651
  329    HA   GLU  39           HA       GLU  39  10.518  -3.818   7.732
  330   1HB   GLU  39          1HB       GLU  39  11.009  -2.815   4.934
  331   2HB   GLU  39          2HB       GLU  39   9.385  -2.743   5.617
  332   1HG   GLU  39          1HG       GLU  39  10.711  -0.648   5.995
  333   2HG   GLU  39          2HG       GLU  39  10.171  -1.411   7.489
  334    H    LEU  40           H        LEU  40  11.323  -5.950   5.100
  335    HA   LEU  40           HA       LEU  40   8.602  -7.213   5.329
  336   1HB   LEU  40          1HB       LEU  40  10.459  -6.899   2.971
  337   2HB   LEU  40          2HB       LEU  40   9.191  -8.121   2.986
  338    HG   LEU  40           HG       LEU  40   8.487  -5.264   3.662
  339   1HD1  LEU  40          1HD1      LEU  40   9.023  -6.396   0.914
  340   2HD1  LEU  40          2HD1      LEU  40   7.924  -5.038   1.161
  341   3HD1  LEU  40          3HD1      LEU  40   9.622  -4.893   1.615
  342   1HD2  LEU  40          1HD2      LEU  40   7.025  -7.576   2.331
  343   2HD2  LEU  40          2HD2      LEU  40   6.754  -6.964   3.962
  344   3HD2  LEU  40          3HD2      LEU  40   6.340  -5.970   2.568
  345    H    SER  41           H        SER  41  11.204  -7.649   6.829
  346    HA   SER  41           HA       SER  41  12.256 -10.193   5.948
  347   1HB   SER  41          1HB       SER  41  13.532  -8.631   7.397
  348   2HB   SER  41          2HB       SER  41  12.376  -8.911   8.695
  349    HG   SER  41           HG       SER  41  14.030 -10.327   9.026
  350    H    HIS  42           H        HIS  42   9.495  -9.235   7.839
  351    HA   HIS  42           HA       HIS  42   9.154 -11.722   9.268
  352   1HB   HIS  42          1HB       HIS  42   8.072  -9.503   9.847
  353   2HB   HIS  42          2HB       HIS  42   6.988  -9.759   8.480
  354    HD1  HIS  42           HD1      HIS  42   8.205 -12.078  11.268
  355    HD2  HIS  42           HD2      HIS  42   4.650 -10.808   9.497
  356    HE1  HIS  42           HE1      HIS  42   6.337 -13.341  12.422
  357    H    PHE  43           H        PHE  43   7.634 -10.413   6.299
  358    HA   PHE  43           HA       PHE  43   6.216 -12.895   5.761
  359   1HB   PHE  43          1HB       PHE  43   6.766 -10.402   4.139
  360   2HB   PHE  43          2HB       PHE  43   5.907 -11.784   3.460
  361    HD1  PHE  43           HD1      PHE  43   5.870  -9.415   6.362
  362    HD2  PHE  43           HD2      PHE  43   3.595 -12.052   3.847
  363    HE1  PHE  43           HE1      PHE  43   3.777  -8.639   7.441
  364    HE2  PHE  43           HE2      PHE  43   1.503 -11.275   4.926
  365    HZ   PHE  43           HZ       PHE  43   1.593  -9.568   6.723
  366    H    LEU  44           H        LEU  44   9.408 -11.740   5.185
  367    HA   LEU  44           HA       LEU  44  10.178 -12.986   2.823
  368   1HB   LEU  44          1HB       LEU  44  11.719 -11.604   4.106
  369   2HB   LEU  44          2HB       LEU  44  11.724 -12.776   5.422
  370    HG   LEU  44           HG       LEU  44  12.816 -14.433   4.019
  371   1HD1  LEU  44          1HD1      LEU  44  12.262 -12.418   1.842
  372   2HD1  LEU  44          2HD1      LEU  44  13.591 -13.566   1.675
  373   3HD1  LEU  44          3HD1      LEU  44  11.940 -14.151   1.853
  374   1HD2  LEU  44          1HD2      LEU  44  14.109 -11.702   3.739
  375   2HD2  LEU  44          2HD2      LEU  44  14.259 -12.779   5.128
  376   3HD2  LEU  44          3HD2      LEU  44  14.946 -13.245   3.572
  377    H    GLU  45           H        GLU  45   9.540 -14.486   5.937
  378    HA   GLU  45           HA       GLU  45  10.596 -17.085   5.085
  379   1HB   GLU  45          1HB       GLU  45  10.716 -16.451   7.447
  380   2HB   GLU  45          2HB       GLU  45   8.959 -16.307   7.514
  381   1HG   GLU  45          1HG       GLU  45   8.644 -18.641   7.201
  382   2HG   GLU  45          2HG       GLU  45  10.311 -18.875   6.671
  383    H    GLU  46           H        GLU  46   7.454 -15.506   5.233
  384    HA   GLU  46           HA       GLU  46   6.043 -18.028   4.607
  385   1HB   GLU  46          1HB       GLU  46   4.910 -15.226   4.740
  386   2HB   GLU  46          2HB       GLU  46   4.021 -16.746   4.838
  387   1HG   GLU  46          1HG       GLU  46   5.459 -17.271   6.900
  388   2HG   GLU  46          2HG       GLU  46   5.929 -15.570   6.866
  389    H    ILE  47           H        ILE  47   7.386 -18.130   2.494
  390    HA   ILE  47           HA       ILE  47   5.868 -16.707   0.323
  391    HB   ILE  47           HB       ILE  47   8.802 -17.469   0.231
  392   1HG1  ILE  47          1HG1      ILE  47   7.592 -14.699   0.470
  393   2HG1  ILE  47          2HG1      ILE  47   8.251 -15.593   1.841
  394   1HG2  ILE  47          1HG2      ILE  47   7.037 -15.823  -1.615
  395   2HG2  ILE  47          2HG2      ILE  47   8.770 -16.082  -1.822
  396   3HG2  ILE  47          3HG2      ILE  47   7.655 -17.442  -1.950
  397   1HD1  ILE  47          1HD1      ILE  47   9.837 -15.021  -0.676
  398   2HD1  ILE  47          2HD1      ILE  47   9.875 -13.982   0.746
  399   3HD1  ILE  47          3HD1      ILE  47  10.444 -15.647   0.856
  400    H    LYS  48           H        LYS  48   4.615 -18.302  -0.571
  401    HA   LYS  48           HA       LYS  48   5.582 -21.081  -0.635
  402   1HB   LYS  48          1HB       LYS  48   3.227 -20.812  -0.210
  403   2HB   LYS  48          2HB       LYS  48   3.035 -19.741  -1.595
  404   1HG   LYS  48          1HG       LYS  48   2.224 -22.110  -1.970
  405   2HG   LYS  48          2HG       LYS  48   3.411 -21.550  -3.145
  406   1HD   LYS  48          1HD       LYS  48   5.160 -22.810  -2.143
  407   2HD   LYS  48          2HD       LYS  48   4.230 -23.076  -0.667
  408   1HE   LYS  48          1HE       LYS  48   3.392 -24.138  -3.378
  409   2HE   LYS  48          2HE       LYS  48   4.337 -25.074  -2.219
  410   1HZ   LYS  48          1HZ       LYS  48   1.935 -23.799  -1.192
  411   2HZ   LYS  48          2HZ       LYS  48   1.689 -25.084  -2.277
  412   3HZ   LYS  48          3HZ       LYS  48   2.581 -25.334  -0.856
  413    H    GLU  49           H        GLU  49   4.456 -18.725  -3.086
  414    HA   GLU  49           HA       GLU  49   5.878 -20.201  -5.210
  415   1HB   GLU  49          1HB       GLU  49   3.613 -19.194  -5.581
  416   2HB   GLU  49          2HB       GLU  49   4.321 -17.599  -5.353
  417   1HG   GLU  49          1HG       GLU  49   4.302 -17.907  -7.707
  418   2HG   GLU  49          2HG       GLU  49   5.964 -18.260  -7.242
  419    H    GLN  50           H        GLN  50   8.089 -19.863  -5.157
  420    HA   GLN  50           HA       GLN  50   9.204 -17.328  -4.227
  421   1HB   GLN  50          1HB       GLN  50  11.388 -18.411  -4.800
  422   2HB   GLN  50          2HB       GLN  50  10.389 -19.380  -3.716
  423   1HG   GLN  50          1HG       GLN  50   9.632 -20.764  -5.570
  424   2HG   GLN  50          2HG       GLN  50  10.488 -19.744  -6.726
  425   1HE2  GLN  50          2HE2      GLN  50  10.931 -22.188  -4.196
  426   2HE2  GLN  50          1HE2      GLN  50  12.561 -22.506  -4.547
  427    H    GLU  51           H        GLU  51   8.269 -18.609  -7.308
  428    HA   GLU  51           HA       GLU  51  10.145 -17.069  -8.882
  429   1HB   GLU  51          1HB       GLU  51   8.876 -19.112  -9.700
  430   2HB   GLU  51          2HB       GLU  51   7.441 -18.091  -9.793
  431   1HG   GLU  51          1HG       GLU  51   8.562 -16.596 -11.368
  432   2HG   GLU  51          2HG       GLU  51  10.052 -17.530 -11.228
  433    H    VAL  52           H        VAL  52   7.147 -16.171  -7.340
  434    HA   VAL  52           HA       VAL  52   6.767 -13.822  -9.065
  435    HB   VAL  52           HB       VAL  52   5.252 -13.150  -7.047
  436   1HG1  VAL  52          1HG1      VAL  52   4.436 -14.054  -9.214
  437   2HG1  VAL  52          2HG1      VAL  52   4.638 -15.688  -8.581
  438   3HG1  VAL  52          3HG1      VAL  52   3.460 -14.598  -7.849
  439   1HG2  VAL  52          1HG2      VAL  52   6.358 -14.776  -5.488
  440   2HG2  VAL  52          2HG2      VAL  52   4.609 -14.966  -5.578
  441   3HG2  VAL  52          3HG2      VAL  52   5.662 -16.083  -6.438
  442    H    VAL  53           H        VAL  53   8.095 -14.412  -5.761
  443    HA   VAL  53           HA       VAL  53   8.771 -11.655  -5.357
  444    HB   VAL  53           HB       VAL  53  10.005 -14.166  -4.180
  445   1HG1  VAL  53          1HG1      VAL  53  10.245 -11.234  -3.462
  446   2HG1  VAL  53          2HG1      VAL  53  10.674 -12.533  -2.348
  447   3HG1  VAL  53          3HG1      VAL  53  11.547 -12.351  -3.870
  448   1HG2  VAL  53          1HG2      VAL  53   7.851 -12.277  -3.173
  449   2HG2  VAL  53          2HG2      VAL  53   7.607 -13.943  -3.695
  450   3HG2  VAL  53          3HG2      VAL  53   8.546 -13.603  -2.242
  451    H    ASP  54           H        ASP  54  10.433 -14.375  -6.871
  452    HA   ASP  54           HA       ASP  54  13.025 -13.250  -7.097
  453   1HB   ASP  54          1HB       ASP  54  11.500 -15.158  -8.879
  454   2HB   ASP  54          2HB       ASP  54  13.181 -14.716  -9.179
  455    H    LYS  55           H        LYS  55  10.160 -12.835  -9.190
  456    HA   LYS  55           HA       LYS  55  11.618 -11.259 -11.125
  457   1HB   LYS  55          1HB       LYS  55   9.344 -12.478 -11.447
  458   2HB   LYS  55          2HB       LYS  55   8.635 -11.057 -10.678
  459   1HG   LYS  55          1HG       LYS  55   9.968  -9.683 -12.420
  460   2HG   LYS  55          2HG       LYS  55  10.166 -11.211 -13.278
  461   1HD   LYS  55          1HD       LYS  55   7.509  -9.993 -12.470
  462   2HD   LYS  55          2HD       LYS  55   8.191  -9.959 -14.096
  463   1HE   LYS  55          1HE       LYS  55   8.294 -12.518 -13.937
  464   2HE   LYS  55          2HE       LYS  55   7.257 -12.362 -12.519
  465   1HZ   LYS  55          1HZ       LYS  55   6.052 -10.773 -14.352
  466   2HZ   LYS  55          2HZ       LYS  55   6.609 -12.069 -15.300
  467   3HZ   LYS  55          3HZ       LYS  55   5.590 -12.364 -13.976
  468    H    VAL  56           H        VAL  56  10.042 -10.460  -8.083
  469    HA   VAL  56           HA       VAL  56   9.822  -7.615  -8.520
  470    HB   VAL  56           HB       VAL  56  10.151  -9.333  -6.050
  471   1HG1  VAL  56          1HG1      VAL  56  10.025  -6.320  -6.297
  472   2HG1  VAL  56          2HG1      VAL  56   9.548  -7.163  -4.824
  473   3HG1  VAL  56          3HG1      VAL  56  11.206  -7.287  -5.413
  474   1HG2  VAL  56          1HG2      VAL  56   7.976  -9.369  -7.240
  475   2HG2  VAL  56          2HG2      VAL  56   7.831  -8.609  -5.655
  476   3HG2  VAL  56          3HG2      VAL  56   7.888  -7.611  -7.109
  477    H    MET  57           H        MET  57  12.366  -9.537  -6.878
  478    HA   MET  57           HA       MET  57  14.208  -7.462  -6.508
  479   1HB   MET  57          1HB       MET  57  14.625 -10.402  -7.091
  480   2HB   MET  57          2HB       MET  57  15.963  -9.314  -6.721
  481   1HG   MET  57          1HG       MET  57  13.552  -9.483  -4.910
  482   2HG   MET  57          2HG       MET  57  14.894 -10.617  -4.752
  483   1HE   MET  57          1HE       MET  57  14.558  -9.773  -2.475
  484   2HE   MET  57          2HE       MET  57  15.584  -8.517  -1.768
  485   3HE   MET  57          3HE       MET  57  13.980  -8.112  -2.372
  486    H    GLU  58           H        GLU  58  13.375  -9.157  -9.470
  487    HA   GLU  58           HA       GLU  58  15.626  -7.898 -10.929
  488   1HB   GLU  58          1HB       GLU  58  14.989 -10.226 -11.522
  489   2HB   GLU  58          2HB       GLU  58  13.367  -9.668 -11.937
  490   1HG   GLU  58          1HG       GLU  58  14.200  -8.329 -13.748
  491   2HG   GLU  58          2HG       GLU  58  15.871  -8.570 -13.235
  492    H    THR  59           H        THR  59  12.107  -7.614 -10.632
  493    HA   THR  59           HA       THR  59  11.906  -5.598 -12.716
  494    HB   THR  59           HB       THR  59  10.010  -5.828 -10.368
  495    HG1  THR  59           HG1      THR  59   9.371  -7.327 -12.542
  496   1HG2  THR  59          1HG2      THR  59   9.836  -4.057 -12.237
  497   2HG2  THR  59          2HG2      THR  59   9.383  -5.399 -13.288
  498   3HG2  THR  59          3HG2      THR  59   8.390  -5.004 -11.885
  499    H    LEU  60           H        LEU  60  12.411  -5.501  -9.182
  500    HA   LEU  60           HA       LEU  60  12.402  -2.595  -9.036
  501   1HB   LEU  60          1HB       LEU  60  12.033  -3.878  -7.017
  502   2HB   LEU  60          2HB       LEU  60  13.506  -4.807  -7.277
  503    HG   LEU  60           HG       LEU  60  14.888  -2.872  -6.859
  504   1HD1  LEU  60          1HD1      LEU  60  12.258  -1.391  -6.988
  505   2HD1  LEU  60          2HD1      LEU  60  13.660  -0.696  -6.175
  506   3HD1  LEU  60          3HD1      LEU  60  13.739  -1.080  -7.892
  507   1HD2  LEU  60          1HD2      LEU  60  13.892  -4.095  -4.895
  508   2HD2  LEU  60          2HD2      LEU  60  14.328  -2.422  -4.545
  509   3HD2  LEU  60          3HD2      LEU  60  12.641  -2.854  -4.823
  510    H    ASP  61           H        ASP  61  15.070  -4.999  -8.943
  511    HA   ASP  61           HA       ASP  61  17.204  -3.209  -9.110
  512   1HB   ASP  61          1HB       ASP  61  17.557  -5.616  -8.868
  513   2HB   ASP  61          2HB       ASP  61  16.919  -5.898 -10.488
  514    H    GLU  62           H        GLU  62  14.777  -3.828 -11.465
  515    HA   GLU  62           HA       GLU  62  16.385  -2.545 -13.632
  516   1HB   GLU  62          1HB       GLU  62  13.790  -4.052 -13.589
  517   2HB   GLU  62          2HB       GLU  62  14.379  -3.220 -15.021
  518   1HG   GLU  62          1HG       GLU  62  16.314  -4.622 -15.163
  519   2HG   GLU  62          2HG       GLU  62  16.030  -5.285 -13.553
  520    H    ASP  63           H        ASP  63  15.596  -1.001 -11.570
  521    HA   ASP  63           HA       ASP  63  13.254   0.487 -11.514
  522   1HB   ASP  63          1HB       ASP  63  15.160   0.991 -10.093
  523   2HB   ASP  63          2HB       ASP  63  16.067   1.581 -11.484
  524    H    GLY  64           H        GLY  64  15.896   0.721 -13.863
  525   1HA   GLY  64          1HA       GLY  64  16.076   1.842 -15.898
  526   2HA   GLY  64          2HA       GLY  64  14.380   1.359 -16.077
  527    H    ASP  65           H        ASP  65  14.261   3.302 -13.425
  528    HA   ASP  65           HA       ASP  65  13.740   5.722 -15.087
  529   1HB   ASP  65          1HB       ASP  65  12.610   4.823 -12.433
  530   2HB   ASP  65          2HB       ASP  65  12.302   6.416 -13.126
  531    H    GLY  66           H        GLY  66  16.081   4.649 -12.732
  532   1HA   GLY  66          1HA       GLY  66  17.845   5.897 -11.850
  533   2HA   GLY  66          2HA       GLY  66  17.127   7.334 -12.575
  534    H    GLU  67           H        GLU  67  14.500   6.837 -11.234
  535    HA   GLU  67           HA       GLU  67  15.200   7.090  -8.357
  536   1HB   GLU  67          1HB       GLU  67  13.896   9.253 -10.027
  537   2HB   GLU  67          2HB       GLU  67  13.663   9.178  -8.282
  538   1HG   GLU  67          1HG       GLU  67  16.383   9.273  -9.618
  539   2HG   GLU  67          2HG       GLU  67  15.543  10.687  -8.992
  540    H    CYS  68           H        CYS  68  13.649   6.078  -7.110
  541    HA   CYS  68           HA       CYS  68  11.095   5.291  -8.453
  542   1HB   CYS  68          1HB       CYS  68  12.321   4.213  -5.893
  543   2HB   CYS  68          2HB       CYS  68  10.931   3.553  -6.753
  544    HG   CYS  68           HG       CYS  68  13.785   2.917  -7.402
  545    H    ASP  69           H        ASP  69   9.268   6.347  -7.837
  546    HA   ASP  69           HA       ASP  69   9.387   8.265  -5.614
  547   1HB   ASP  69          1HB       ASP  69   7.151   7.539  -7.528
  548   2HB   ASP  69          2HB       ASP  69   7.089   8.858  -6.359
  549    H    PHE  70           H        PHE  70   6.975   8.272  -4.452
  550    HA   PHE  70           HA       PHE  70   7.042   5.903  -2.752
  551   1HB   PHE  70          1HB       PHE  70   6.419   8.365  -2.102
  552   2HB   PHE  70          2HB       PHE  70   4.842   7.988  -2.785
  553    HD1  PHE  70           HD1      PHE  70   3.664   5.828  -1.899
  554    HD2  PHE  70           HD2      PHE  70   6.884   7.817   0.135
  555    HE1  PHE  70           HE1      PHE  70   2.998   4.735   0.226
  556    HE2  PHE  70           HE2      PHE  70   6.216   6.726   2.256
  557    HZ   PHE  70           HZ       PHE  70   4.276   5.183   2.303
  558    H    GLN  71           H        GLN  71   5.171   6.968  -5.516
  559    HA   GLN  71           HA       GLN  71   2.993   5.121  -5.169
  560   1HB   GLN  71          1HB       GLN  71   2.967   7.054  -6.767
  561   2HB   GLN  71          2HB       GLN  71   4.136   6.196  -7.771
  562   1HG   GLN  71          1HG       GLN  71   1.917   5.790  -8.666
  563   2HG   GLN  71          2HG       GLN  71   2.500   4.294  -7.941
  564   1HE2  GLN  71          2HE2      GLN  71   1.106   7.203  -6.338
  565   2HE2  GLN  71          1HE2      GLN  71  -0.176   6.366  -5.605
  566    H    GLU  72           H        GLU  72   6.168   4.890  -6.746
  567    HA   GLU  72           HA       GLU  72   5.726   2.216  -7.783
  568   1HB   GLU  72          1HB       GLU  72   8.325   3.680  -7.200
  569   2HB   GLU  72          2HB       GLU  72   8.175   2.205  -8.155
  570   1HG   GLU  72          1HG       GLU  72   6.782   3.364  -9.795
  571   2HG   GLU  72          2HG       GLU  72   6.816   4.833  -8.819
  572    H    PHE  73           H        PHE  73   6.594   3.501  -4.713
  573    HA   PHE  73           HA       PHE  73   7.704   0.973  -3.649
  574   1HB   PHE  73          1HB       PHE  73   8.467   3.080  -2.648
  575   2HB   PHE  73          2HB       PHE  73   6.804   3.566  -2.336
  576    HD1  PHE  73           HD1      PHE  73   8.895   0.497  -1.728
  577    HD2  PHE  73           HD2      PHE  73   6.175   3.391  -0.092
  578    HE1  PHE  73           HE1      PHE  73   9.005  -0.643   0.470
  579    HE2  PHE  73           HE2      PHE  73   6.287   2.252   2.106
  580    HZ   PHE  73           HZ       PHE  73   7.702   0.236   2.388
  581    H    MET  74           H        MET  74   4.517   2.586  -3.510
  582    HA   MET  74           HA       MET  74   3.467   0.488  -1.799
  583   1HB   MET  74          1HB       MET  74   2.311   2.695  -3.460
  584   2HB   MET  74          2HB       MET  74   1.233   1.348  -3.098
  585   1HG   MET  74          1HG       MET  74   2.842   2.708  -0.934
  586   2HG   MET  74          2HG       MET  74   1.262   3.313  -1.429
  587   1HE   MET  74          1HE       MET  74   3.280   0.774   0.517
  588   2HE   MET  74          2HE       MET  74   2.421   1.998   1.462
  589   3HE   MET  74          3HE       MET  74   2.036   0.290   1.667
  590    H    ALA  75           H        ALA  75   3.112   0.943  -5.389
  591    HA   ALA  75           HA       ALA  75   1.848  -1.508  -5.894
  592   1HB   ALA  75          1HB       ALA  75   3.995  -0.154  -7.550
  593   2HB   ALA  75          2HB       ALA  75   2.871  -1.383  -8.132
  594   3HB   ALA  75          3HB       ALA  75   2.267   0.194  -7.624
  595    H    PHE  76           H        PHE  76   5.361  -0.950  -5.510
  596    HA   PHE  76           HA       PHE  76   5.993  -3.727  -6.058
  597   1HB   PHE  76          1HB       PHE  76   7.488  -1.333  -5.056
  598   2HB   PHE  76          2HB       PHE  76   8.196  -2.914  -4.728
  599    HD1  PHE  76           HD1      PHE  76   6.602  -1.006  -7.550
  600    HD2  PHE  76           HD2      PHE  76   9.567  -3.879  -6.362
  601    HE1  PHE  76           HE1      PHE  76   7.421  -1.126  -9.886
  602    HE2  PHE  76           HE2      PHE  76  10.381  -4.002  -8.697
  603    HZ   PHE  76           HZ       PHE  76   9.312  -2.624 -10.460
  604    H    VAL  77           H        VAL  77   5.399  -1.886  -3.088
  605    HA   VAL  77           HA       VAL  77   6.185  -3.920  -1.238
  606    HB   VAL  77           HB       VAL  77   4.158  -1.675  -1.082
  607   1HG1  VAL  77          1HG1      VAL  77   4.853  -3.763   0.994
  608   2HG1  VAL  77          2HG1      VAL  77   4.220  -2.179   1.439
  609   3HG1  VAL  77          3HG1      VAL  77   3.254  -3.266   0.442
  610   1HG2  VAL  77          1HG2      VAL  77   6.783  -1.412  -1.067
  611   2HG2  VAL  77          2HG2      VAL  77   5.813  -0.518   0.101
  612   3HG2  VAL  77          3HG2      VAL  77   6.648  -1.992   0.591
  613    H    SER  78           H        SER  78   3.225  -3.429  -3.101
  614    HA   SER  78           HA       SER  78   1.685  -5.440  -1.713
  615   1HB   SER  78          1HB       SER  78   0.838  -3.549  -3.255
  616   2HB   SER  78          2HB       SER  78   1.255  -4.623  -4.587
  617    HG   SER  78           HG       SER  78  -0.353  -5.408  -2.388
  618    H    MET  79           H        MET  79   3.406  -5.501  -4.865
  619    HA   MET  79           HA       MET  79   2.878  -8.123  -5.614
  620   1HB   MET  79          1HB       MET  79   5.444  -6.542  -5.897
  621   2HB   MET  79          2HB       MET  79   5.149  -8.076  -6.715
  622   1HG   MET  79          1HG       MET  79   3.312  -7.176  -7.950
  623   2HG   MET  79          2HG       MET  79   3.263  -5.724  -6.950
  624   1HE   MET  79          1HE       MET  79   5.352  -7.953  -9.129
  625   2HE   MET  79          2HE       MET  79   4.406  -7.076 -10.328
  626   3HE   MET  79          3HE       MET  79   6.156  -6.872 -10.276
  627    H    VAL  80           H        VAL  80   5.314  -7.022  -3.270
  628    HA   VAL  80           HA       VAL  80   6.407  -9.684  -2.876
  629    HB   VAL  80           HB       VAL  80   6.585  -7.173  -1.185
  630   1HG1  VAL  80          1HG1      VAL  80   7.908  -9.882  -0.945
  631   2HG1  VAL  80          2HG1      VAL  80   8.610  -8.430  -0.231
  632   3HG1  VAL  80          3HG1      VAL  80   7.022  -8.991   0.293
  633   1HG2  VAL  80          1HG2      VAL  80   7.603  -7.180  -3.515
  634   2HG2  VAL  80          2HG2      VAL  80   8.747  -6.887  -2.203
  635   3HG2  VAL  80          3HG2      VAL  80   8.664  -8.477  -2.963
  636    H    THR  81           H        THR  81   4.115  -7.637  -1.060
  637    HA   THR  81           HA       THR  81   3.623  -9.631   0.983
  638    HB   THR  81           HB       THR  81   1.720  -7.420   0.185
  639    HG1  THR  81           HG1      THR  81   3.635  -6.939   2.114
  640   1HG2  THR  81          1HG2      THR  81   1.089  -9.116   1.944
  641   2HG2  THR  81          2HG2      THR  81   2.456  -8.540   2.899
  642   3HG2  THR  81          3HG2      THR  81   1.123  -7.449   2.519
  643    H    THR  82           H        THR  82   1.873  -8.612  -1.945
  644    HA   THR  82           HA       THR  82  -0.252 -10.542  -1.646
  645    HB   THR  82           HB       THR  82  -0.782  -9.947  -4.006
  646    HG1  THR  82           HG1      THR  82   0.988  -7.946  -4.225
  647   1HG2  THR  82          1HG2      THR  82  -1.484  -8.533  -2.049
  648   2HG2  THR  82          2HG2      THR  82  -0.067  -7.524  -2.339
  649   3HG2  THR  82          3HG2      THR  82  -1.333  -7.637  -3.561
  650    H    ALA  83           H        ALA  83   2.986 -10.744  -2.901
  651    HA   ALA  83           HA       ALA  83   2.712 -12.837  -4.783
  652   1HB   ALA  83          1HB       ALA  83   4.907 -12.003  -2.903
  653   2HB   ALA  83          2HB       ALA  83   5.077 -13.514  -3.799
  654   3HB   ALA  83          3HB       ALA  83   4.889 -11.990  -4.666
  655    H    CYS  84           H        CYS  84   3.012 -12.985  -1.239
  656    HA   CYS  84           HA       CYS  84   2.616 -15.917  -1.277
  657   1HB   CYS  84          1HB       CYS  84   2.872 -15.737   1.171
  658   2HB   CYS  84          2HB       CYS  84   4.200 -14.926   0.341
  659    HG   CYS  84           HG       CYS  84   1.966 -12.967   0.929
  660    H    HIS  85           H        HIS  85   0.422 -15.540  -2.336
  661    HA   HIS  85           HA       HIS  85  -1.752 -14.227  -1.174
  662   1HB   HIS  85          1HB       HIS  85  -1.781 -16.954  -2.505
  663   2HB   HIS  85          2HB       HIS  85  -3.183 -15.908  -2.279
  664    HD1  HIS  85           HD1      HIS  85  -2.635 -13.305  -3.291
  665    HD2  HIS  85           HD2      HIS  85  -0.681 -16.567  -5.000
  666    HE1  HIS  85           HE1      HIS  85  -1.821 -12.542  -5.565
  667    H    GLU  86           H        GLU  86   0.075 -16.740   0.184
  668    HA   GLU  86           HA       GLU  86  -2.023 -17.969   1.769
  669   1HB   GLU  86          1HB       GLU  86   0.313 -18.924   1.146
  670   2HB   GLU  86          2HB       GLU  86   0.913 -17.955   2.491
  671   1HG   GLU  86          1HG       GLU  86  -0.575 -19.101   4.042
  672   2HG   GLU  86          2HG       GLU  86  -1.328 -19.988   2.717
  673    H    PHE  87           H        PHE  87  -1.007 -14.878   1.833
  674    HA   PHE  87           HA       PHE  87  -0.386 -14.453   4.603
  675   1HB   PHE  87          1HB       PHE  87  -0.697 -12.121   4.184
  676   2HB   PHE  87          2HB       PHE  87  -0.001 -12.800   2.716
  677    HD1  PHE  87           HD1      PHE  87  -3.150 -11.614   4.290
  678    HD2  PHE  87           HD2      PHE  87  -1.211 -12.812   0.648
  679    HE1  PHE  87           HE1      PHE  87  -5.069 -10.742   2.978
  680    HE2  PHE  87           HE2      PHE  87  -3.129 -11.938  -0.660
  681    HZ   PHE  87           HZ       PHE  87  -5.057 -10.905   0.507
  682    H    PHE  88           H        PHE  88  -3.400 -14.896   2.886
  683    HA   PHE  88           HA       PHE  88  -5.071 -13.936   5.088
  684   1HB   PHE  88          1HB       PHE  88  -5.476 -14.766   2.368
  685   2HB   PHE  88          2HB       PHE  88  -6.452 -15.838   3.366
  686    HD1  PHE  88           HD1      PHE  88  -7.906 -14.680   5.225
  687    HD2  PHE  88           HD2      PHE  88  -6.306 -12.643   1.802
  688    HE1  PHE  88           HE1      PHE  88  -9.594 -12.885   5.502
  689    HE2  PHE  88           HE2      PHE  88  -7.989 -10.844   2.080
  690    HZ   PHE  88           HZ       PHE  88  -9.636 -10.967   3.931
  691    H    GLU  89           H        GLU  89  -3.692 -17.000   4.063
  692    HA   GLU  89           HA       GLU  89  -4.964 -18.376   6.375
  693   1HB   GLU  89          1HB       GLU  89  -4.998 -19.422   4.068
  694   2HB   GLU  89          2HB       GLU  89  -3.245 -19.577   4.189
  695   1HG   GLU  89          1HG       GLU  89  -4.166 -21.670   4.917
  696   2HG   GLU  89          2HG       GLU  89  -3.618 -20.831   6.368
  697    H    HIS  90           H        HIS  90  -3.574 -17.176   7.906
  698    HA   HIS  90           HA       HIS  90  -0.676 -17.634   7.785
  699   1HB   HIS  90          1HB       HIS  90  -1.755 -15.538   8.722
  700   2HB   HIS  90          2HB       HIS  90  -2.292 -16.514  10.090
  701    HD1  HIS  90           HD1      HIS  90   0.850 -15.236   8.424
  702    HD2  HIS  90           HD2      HIS  90  -0.274 -17.157  11.949
  703    HE1  HIS  90           HE1      HIS  90   2.890 -15.232   9.924
  704    H    GLU  91           H        GLU  91   0.121 -19.591   8.372
  705    HA   GLU  91           HA       GLU  91  -1.350 -21.561   9.830
  706   1HB   GLU  91          1HB       GLU  91   1.665 -21.350   9.565
  707   2HB   GLU  91          2HB       GLU  91   0.735 -22.809   9.907
  708   1HG   GLU  91          1HG       GLU  91  -0.317 -22.719   7.721
  709   2HG   GLU  91          2HG       GLU  91   0.442 -21.164   7.378
  710   1H    MET   0          1H        MET   0  11.093  -6.078  13.881
  711   2H    MET   0          2H        MET   0  10.904  -7.577  14.652
  712   3H    MET   0          3H        MET   0  10.370  -7.373  13.052
  713    HA   MET   0           HA       MET   0   8.378  -6.802  13.781
  714   1HB   MET   0          1HB       MET   0   9.696  -6.890  16.511
  715   2HB   MET   0          2HB       MET   0   7.958  -6.733  16.252
  716   1HG   MET   0          1HG       MET   0   7.912  -8.873  15.063
  717   2HG   MET   0          2HG       MET   0   9.661  -9.023  15.228
  718   1HE   MET   0          1HE       MET   0   8.882 -11.456  16.134
  719   2HE   MET   0          2HE       MET   0   7.913 -11.695  17.586
  720   3HE   MET   0          3HE       MET   0   7.185 -10.983  16.139
  721    H    SER   1           H        SER   1   9.474  -4.701  12.678
  722    HA   SER   1           HA       SER   1   9.768  -2.442  14.515
  723   1HB   SER   1          1HB       SER   1  10.125  -1.121  12.516
  724   2HB   SER   1          2HB       SER   1  10.990  -2.641  12.312
  725    HG   SER   1           HG       SER   1   9.778  -2.183  10.463
  726    H    GLU   2           H        GLU   2   8.355  -0.440  14.126
  727    HA   GLU   2           HA       GLU   2   5.649  -1.003  14.700
  728   1HB   GLU   2          1HB       GLU   2   6.948   1.456  13.497
  729   2HB   GLU   2          2HB       GLU   2   5.249   1.402  13.968
  730   1HG   GLU   2          1HG       GLU   2   7.462   0.654  15.887
  731   2HG   GLU   2          2HG       GLU   2   6.896   2.316  15.716
  732    H    LEU   3           H        LEU   3   7.290  -0.571  11.616
  733    HA   LEU   3           HA       LEU   3   4.988  -0.332   9.960
  734   1HB   LEU   3          1HB       LEU   3   7.612  -0.142   9.470
  735   2HB   LEU   3          2HB       LEU   3   7.407  -1.813   8.958
  736    HG   LEU   3           HG       LEU   3   5.823   0.564   7.924
  737   1HD1  LEU   3          1HD1      LEU   3   8.245   0.369   7.204
  738   2HD1  LEU   3          2HD1      LEU   3   7.832  -1.184   6.477
  739   3HD1  LEU   3          3HD1      LEU   3   7.076   0.297   5.886
  740   1HD2  LEU   3          1HD2      LEU   3   5.703  -2.411   7.387
  741   2HD2  LEU   3          2HD2      LEU   3   4.382  -1.314   7.790
  742   3HD2  LEU   3          3HD2      LEU   3   5.132  -1.239   6.198
  743    H    GLU   4           H        GLU   4   6.877  -3.270  10.836
  744    HA   GLU   4           HA       GLU   4   5.320  -5.127   9.418
  745   1HB   GLU   4          1HB       GLU   4   6.794  -5.378  12.051
  746   2HB   GLU   4          2HB       GLU   4   6.036  -6.755  11.249
  747   1HG   GLU   4          1HG       GLU   4   7.416  -6.457   9.285
  748   2HG   GLU   4          2HG       GLU   4   8.066  -4.944   9.915
  749    H    LYS   5           H        LYS   5   4.892  -3.969  12.758
  750    HA   LYS   5           HA       LYS   5   2.661  -5.420  13.576
  751   1HB   LYS   5          1HB       LYS   5   3.403  -2.526  14.028
  752   2HB   LYS   5          2HB       LYS   5   2.018  -3.278  14.821
  753   1HG   LYS   5          1HG       LYS   5   3.526  -5.028  15.740
  754   2HG   LYS   5          2HG       LYS   5   4.901  -4.204  15.003
  755   1HD   LYS   5          1HD       LYS   5   4.288  -2.145  16.302
  756   2HD   LYS   5          2HD       LYS   5   3.046  -3.089  17.125
  757   1HE   LYS   5          1HE       LYS   5   5.101  -3.006  18.475
  758   2HE   LYS   5          2HE       LYS   5   4.780  -4.655  17.937
  759   1HZ   LYS   5          1HZ       LYS   5   6.481  -2.879  16.319
  760   2HZ   LYS   5          2HZ       LYS   5   7.135  -3.676  17.669
  761   3HZ   LYS   5          3HZ       LYS   5   6.469  -4.576  16.396
  762    H    ALA   6           H        ALA   6   2.770  -2.534  11.529
  763    HA   ALA   6           HA       ALA   6  -0.129  -2.363  11.221
  764   1HB   ALA   6          1HB       ALA   6   2.268  -0.913  10.142
  765   2HB   ALA   6          2HB       ALA   6   0.723  -0.719   9.318
  766   3HB   ALA   6          3HB       ALA   6   0.880  -0.268  11.015
  767    H    MET   7           H        MET   7   2.472  -3.892   9.366
  768    HA   MET   7           HA       MET   7   0.937  -4.199   6.957
  769   1HB   MET   7          1HB       MET   7   3.410  -5.361   8.097
  770   2HB   MET   7          2HB       MET   7   2.543  -6.478   7.048
  771   1HG   MET   7          1HG       MET   7   3.095  -3.638   6.186
  772   2HG   MET   7          2HG       MET   7   4.287  -4.915   5.949
  773   1HE   MET   7          1HE       MET   7   1.780  -2.946   4.374
  774   2HE   MET   7          2HE       MET   7   3.242  -3.345   3.475
  775   3HE   MET   7          3HE       MET   7   1.654  -3.789   2.832
  776    H    VAL   8           H        VAL   8   1.350  -6.326   9.795
  777    HA   VAL   8           HA       VAL   8  -0.527  -8.304   8.875
  778    HB   VAL   8           HB       VAL   8   0.040  -7.737  11.790
  779   1HG1  VAL   8          1HG1      VAL   8  -1.563  -9.558  10.970
  780   2HG1  VAL   8          2HG1      VAL   8  -0.143 -10.365  10.300
  781   3HG1  VAL   8          3HG1      VAL   8  -0.266 -10.093  12.039
  782   1HG2  VAL   8          1HG2      VAL   8   1.880  -8.903   9.688
  783   2HG2  VAL   8          2HG2      VAL   8   2.225  -7.620  10.846
  784   3HG2  VAL   8          3HG2      VAL   8   2.060  -9.285  11.401
  785    H    ALA   9           H        ALA   9  -0.844  -5.351  10.822
  786    HA   ALA   9           HA       ALA   9  -3.517  -5.724  11.698
  787   1HB   ALA   9          1HB       ALA   9  -1.904  -3.838  12.333
  788   2HB   ALA   9          2HB       ALA   9  -2.361  -3.072  10.812
  789   3HB   ALA   9          3HB       ALA   9  -3.578  -3.359  12.055
  790    H    LEU  10           H        LEU  10  -2.272  -4.195   8.717
  791    HA   LEU  10           HA       LEU  10  -4.635  -3.409   7.502
  792   1HB   LEU  10          1HB       LEU  10  -2.211  -4.752   6.301
  793   2HB   LEU  10          2HB       LEU  10  -3.532  -4.147   5.305
  794    HG   LEU  10           HG       LEU  10  -1.974  -2.465   7.295
  795   1HD1  LEU  10          1HD1      LEU  10  -1.742  -2.734   4.284
  796   2HD1  LEU  10          2HD1      LEU  10  -0.981  -1.449   5.223
  797   3HD1  LEU  10          3HD1      LEU  10  -0.509  -3.128   5.480
  798   1HD2  LEU  10          1HD2      LEU  10  -4.290  -1.944   5.453
  799   2HD2  LEU  10          2HD2      LEU  10  -3.942  -1.260   7.040
  800   3HD2  LEU  10          3HD2      LEU  10  -3.084  -0.670   5.621
  801    H    ILE  11           H        ILE  11  -3.289  -6.706   7.652
  802    HA   ILE  11           HA       ILE  11  -5.322  -7.948   6.052
  803    HB   ILE  11           HB       ILE  11  -3.686  -9.166   8.304
  804   1HG1  ILE  11          1HG1      ILE  11  -3.113  -9.094   5.326
  805   2HG1  ILE  11          2HG1      ILE  11  -2.353  -8.019   6.501
  806   1HG2  ILE  11          1HG2      ILE  11  -5.084 -10.404   5.909
  807   2HG2  ILE  11          2HG2      ILE  11  -4.081 -11.275   7.069
  808   3HG2  ILE  11          3HG2      ILE  11  -5.602 -10.550   7.589
  809   1HD1  ILE  11          1HD1      ILE  11  -1.591 -10.084   7.752
  810   2HD1  ILE  11          2HD1      ILE  11  -2.156 -11.039   6.381
  811   3HD1  ILE  11          3HD1      ILE  11  -0.851  -9.872   6.165
  812    H    ASP  12           H        ASP  12  -4.985  -7.368   9.535
  813    HA   ASP  12           HA       ASP  12  -7.202  -8.743  10.562
  814   1HB   ASP  12          1HB       ASP  12  -6.292  -5.996  11.420
  815   2HB   ASP  12          2HB       ASP  12  -7.191  -7.169  12.376
  816    H    VAL  13           H        VAL  13  -7.100  -5.350   9.370
  817    HA   VAL  13           HA       VAL  13  -9.992  -5.081   9.614
  818    HB   VAL  13           HB       VAL  13  -7.888  -3.326   8.302
  819   1HG1  VAL  13          1HG1      VAL  13 -10.863  -2.938   8.715
  820   2HG1  VAL  13          2HG1      VAL  13  -9.759  -1.584   8.476
  821   3HG1  VAL  13          3HG1      VAL  13  -9.949  -2.800   7.213
  822   1HG2  VAL  13          1HG2      VAL  13  -9.400  -3.141  10.930
  823   2HG2  VAL  13          2HG2      VAL  13  -7.685  -3.507  10.740
  824   3HG2  VAL  13          3HG2      VAL  13  -8.299  -1.910  10.313
  825    H    PHE  14           H        PHE  14  -7.826  -5.506   6.782
  826    HA   PHE  14           HA       PHE  14  -9.865  -5.257   4.859
  827   1HB   PHE  14          1HB       PHE  14  -7.452  -5.539   4.289
  828   2HB   PHE  14          2HB       PHE  14  -7.565  -7.238   4.753
  829    HD1  PHE  14           HD1      PHE  14  -8.660  -4.691   2.305
  830    HD2  PHE  14           HD2      PHE  14  -8.742  -8.852   3.375
  831    HE1  PHE  14           HE1      PHE  14  -9.546  -5.253   0.058
  832    HE2  PHE  14           HE2      PHE  14  -9.629  -9.411   1.128
  833    HZ   PHE  14           HZ       PHE  14 -10.031  -7.612  -0.530
  834    H    HIS  15           H        HIS  15  -9.022  -7.932   6.969
  835    HA   HIS  15           HA       HIS  15 -10.873  -9.818   5.733
  836   1HB   HIS  15          1HB       HIS  15  -8.914 -10.689   6.858
  837   2HB   HIS  15          2HB       HIS  15  -9.340  -9.850   8.348
  838    HD1  HIS  15           HD1      HIS  15  -9.486 -12.128   9.631
  839    HD2  HIS  15           HD2      HIS  15 -12.195 -11.771   6.486
  840    HE1  HIS  15           HE1      HIS  15 -11.167 -14.001   9.918
  841    H    GLN  16           H        GLN  16 -10.968  -7.516   8.396
  842    HA   GLN  16           HA       GLN  16 -13.224  -8.473   9.786
  843   1HB   GLN  16          1HB       GLN  16 -11.720  -6.494  10.397
  844   2HB   GLN  16          2HB       GLN  16 -12.700  -5.536   9.286
  845   1HG   GLN  16          1HG       GLN  16 -13.670  -5.240  11.456
  846   2HG   GLN  16          2HG       GLN  16 -14.738  -6.341  10.584
  847   1HE2  GLN  16          2HE2      GLN  16 -15.180  -6.759  13.119
  848   2HE2  GLN  16          1HE2      GLN  16 -14.293  -8.045  13.783
  849    H    TYR  17           H        TYR  17 -13.147  -6.295   6.947
  850    HA   TYR  17           HA       TYR  17 -16.027  -6.081   6.825
  851   1HB   TYR  17          1HB       TYR  17 -13.802  -5.490   4.864
  852   2HB   TYR  17          2HB       TYR  17 -15.499  -5.293   4.427
  853    HD1  TYR  17           HD1      TYR  17 -12.940  -4.269   6.948
  854    HD2  TYR  17           HD2      TYR  17 -16.699  -3.360   5.078
  855    HE1  TYR  17           HE1      TYR  17 -12.976  -2.068   8.091
  856    HE2  TYR  17           HE2      TYR  17 -16.735  -1.160   6.221
  857    HH   TYR  17           HH       TYR  17 -14.160  -0.233   8.503
  858    H    SER  18           H        SER  18 -13.624  -8.066   5.095
  859    HA   SER  18           HA       SER  18 -15.842  -9.628   3.854
  860   1HB   SER  18          1HB       SER  18 -12.852  -9.706   3.364
  861   2HB   SER  18          2HB       SER  18 -14.064 -10.612   2.462
  862    HG   SER  18           HG       SER  18 -13.269  -8.051   2.183
  863    H    GLY  19           H        GLY  19 -15.966 -10.260   6.444
  864   1HA   GLY  19          1HA       GLY  19 -14.373 -12.785   6.771
  865   2HA   GLY  19          2HA       GLY  19 -14.944 -11.799   8.123
  866    H    ARG  20           H        ARG  20 -17.371 -11.398   6.134
  867    HA   ARG  20           HA       ARG  20 -19.186 -13.292   7.409
  868   1HB   ARG  20          1HB       ARG  20 -19.517 -11.641   4.883
  869   2HB   ARG  20          2HB       ARG  20 -20.811 -12.446   5.772
  870   1HG   ARG  20          1HG       ARG  20 -20.202 -11.072   7.783
  871   2HG   ARG  20          2HG       ARG  20 -19.053 -10.189   6.775
  872   1HD   ARG  20          1HD       ARG  20 -22.035 -10.400   6.261
  873   2HD   ARG  20          2HD       ARG  20 -21.212  -8.991   6.932
  874    HE   ARG  20           HE       ARG  20 -19.861  -9.346   4.589
  875   1HH1  ARG  20          1HH1      ARG  20 -23.088  -8.746   5.567
  876   2HH1  ARG  20          2HH1      ARG  20 -23.659  -8.392   3.970
  877   1HH2  ARG  20          1HH2      ARG  20 -20.641  -9.139   2.437
  878   2HH2  ARG  20          2HH2      ARG  20 -22.275  -8.615   2.199
  879    H    GLU  21           H        GLU  21 -17.459 -13.305   4.285
  880    HA   GLU  21           HA       GLU  21 -18.057 -16.219   4.204
  881   1HB   GLU  21          1HB       GLU  21 -18.765 -14.219   2.047
  882   2HB   GLU  21          2HB       GLU  21 -18.487 -15.916   1.661
  883   1HG   GLU  21          1HG       GLU  21 -20.446 -15.030   3.790
  884   2HG   GLU  21          2HG       GLU  21 -20.910 -15.272   2.108
  885    H    GLY  22           H        GLY  22 -16.295 -13.510   2.665
  886   1HA   GLY  22          1HA       GLY  22 -14.165 -13.498   1.660
  887   2HA   GLY  22          2HA       GLY  22 -13.729 -14.567   2.982
  888    H    ASP  23           H        ASP  23 -16.232 -15.857   1.074
  889    HA   ASP  23           HA       ASP  23 -14.881 -18.194   0.337
  890   1HB   ASP  23          1HB       ASP  23 -17.358 -17.750   0.060
  891   2HB   ASP  23          2HB       ASP  23 -16.966 -16.837  -1.398
  892    H    LYS  24           H        LYS  24 -15.393 -15.337  -1.774
  893    HA   LYS  24           HA       LYS  24 -13.208 -16.278  -3.541
  894   1HB   LYS  24          1HB       LYS  24 -14.994 -13.826  -3.719
  895   2HB   LYS  24          2HB       LYS  24 -13.843 -14.342  -4.951
  896   1HG   LYS  24          1HG       LYS  24 -15.071 -16.463  -5.219
  897   2HG   LYS  24          2HG       LYS  24 -16.222 -15.955  -3.981
  898   1HD   LYS  24          1HD       LYS  24 -16.881 -14.029  -5.354
  899   2HD   LYS  24          2HD       LYS  24 -15.702 -14.486  -6.583
  900   1HE   LYS  24          1HE       LYS  24 -18.077 -15.230  -7.063
  901   2HE   LYS  24          2HE       LYS  24 -16.881 -16.526  -7.070
  902   1HZ   LYS  24          1HZ       LYS  24 -17.486 -17.007  -4.759
  903   2HZ   LYS  24          2HZ       LYS  24 -18.688 -15.812  -4.824
  904   3HZ   LYS  24          3HZ       LYS  24 -18.806 -17.188  -5.813
  905    H    HIS  25           H        HIS  25 -11.397 -14.813  -4.006
  906    HA   HIS  25           HA       HIS  25 -10.679 -13.061  -1.675
  907   1HB   HIS  25          1HB       HIS  25  -8.865 -14.315  -3.767
  908   2HB   HIS  25          2HB       HIS  25  -8.351 -13.410  -2.344
  909    HD1  HIS  25           HD1      HIS  25  -8.559 -16.751  -3.394
  910    HD2  HIS  25           HD2      HIS  25  -9.734 -14.814   0.106
  911    HE1  HIS  25           HE1      HIS  25  -8.757 -18.543  -1.616
  912    H    LYS  26           H        LYS  26 -12.454 -12.085  -3.537
  913    HA   LYS  26           HA       LYS  26 -10.804 -10.070  -5.000
  914   1HB   LYS  26          1HB       LYS  26 -13.244 -11.552  -6.008
  915   2HB   LYS  26          2HB       LYS  26 -12.560 -10.131  -6.799
  916   1HG   LYS  26          1HG       LYS  26 -10.433 -11.276  -7.119
  917   2HG   LYS  26          2HG       LYS  26 -11.017 -12.675  -6.219
  918   1HD   LYS  26          1HD       LYS  26 -12.743 -13.077  -7.912
  919   2HD   LYS  26          2HD       LYS  26 -12.226 -11.643  -8.801
  920   1HE   LYS  26          1HE       LYS  26 -11.166 -13.477  -9.895
  921   2HE   LYS  26          2HE       LYS  26  -9.908 -12.729  -8.911
  922   1HZ   LYS  26          1HZ       LYS  26 -10.632 -14.394  -7.140
  923   2HZ   LYS  26          2HZ       LYS  26 -11.405 -15.222  -8.405
  924   3HZ   LYS  26          3HZ       LYS  26  -9.727 -14.984  -8.451
  925    H    LEU  27           H        LEU  27 -11.812  -7.976  -5.158
  926    HA   LEU  27           HA       LEU  27 -14.225  -7.573  -3.408
  927   1HB   LEU  27          1HB       LEU  27 -11.982  -6.817  -2.422
  928   2HB   LEU  27          2HB       LEU  27 -11.943  -5.610  -3.705
  929    HG   LEU  27           HG       LEU  27 -14.190  -4.794  -2.927
  930   1HD1  LEU  27          1HD1      LEU  27 -13.756  -6.994  -0.928
  931   2HD1  LEU  27          2HD1      LEU  27 -14.537  -5.516  -0.367
  932   3HD1  LEU  27          3HD1      LEU  27 -15.250  -6.441  -1.682
  933   1HD2  LEU  27          1HD2      LEU  27 -12.029  -3.743  -2.244
  934   2HD2  LEU  27          2HD2      LEU  27 -13.287  -3.561  -1.022
  935   3HD2  LEU  27          3HD2      LEU  27 -12.018  -4.767  -0.808
  936    H    LYS  28           H        LYS  28 -15.767  -6.126  -4.247
  937    HA   LYS  28           HA       LYS  28 -15.372  -5.404  -7.092
  938   1HB   LYS  28          1HB       LYS  28 -17.794  -5.401  -5.273
  939   2HB   LYS  28          2HB       LYS  28 -17.834  -4.754  -6.914
  940   1HG   LYS  28          1HG       LYS  28 -17.331  -6.870  -7.878
  941   2HG   LYS  28          2HG       LYS  28 -16.838  -7.546  -6.325
  942   1HD   LYS  28          1HD       LYS  28 -19.107  -8.313  -7.033
  943   2HD   LYS  28          2HD       LYS  28 -19.130  -7.438  -5.502
  944   1HE   LYS  28          1HE       LYS  28 -20.916  -6.803  -7.258
  945   2HE   LYS  28          2HE       LYS  28 -20.024  -5.488  -6.494
  946   1HZ   LYS  28          1HZ       LYS  28 -18.842  -6.622  -8.896
  947   2HZ   LYS  28          2HZ       LYS  28 -20.276  -5.737  -9.118
  948   3HZ   LYS  28          3HZ       LYS  28 -18.928  -5.006  -8.386
  949    H    LYS  29           H        LYS  29 -15.852  -3.192  -7.832
  950    HA   LYS  29           HA       LYS  29 -14.565  -1.172  -6.294
  951   1HB   LYS  29          1HB       LYS  29 -15.739   0.383  -7.984
  952   2HB   LYS  29          2HB       LYS  29 -14.622  -0.823  -8.616
  953   1HG   LYS  29          1HG       LYS  29 -16.310  -2.127  -9.539
  954   2HG   LYS  29          2HG       LYS  29 -17.511  -1.599  -8.368
  955   1HD   LYS  29          1HD       LYS  29 -17.741   0.544  -9.446
  956   2HD   LYS  29          2HD       LYS  29 -16.373   0.214 -10.509
  957   1HE   LYS  29          1HE       LYS  29 -18.816  -0.148 -11.408
  958   2HE   LYS  29          2HE       LYS  29 -17.571  -1.339 -11.787
  959   1HZ   LYS  29          1HZ       LYS  29 -18.308  -2.641  -9.877
  960   2HZ   LYS  29          2HZ       LYS  29 -19.533  -1.506  -9.563
  961   3HZ   LYS  29          3HZ       LYS  29 -19.563  -2.419 -10.995
  962    H    SER  30           H        SER  30 -18.013  -1.920  -6.716
  963    HA   SER  30           HA       SER  30 -19.102   0.342  -5.415
  964   1HB   SER  30          1HB       SER  30 -20.669  -0.991  -6.517
  965   2HB   SER  30          2HB       SER  30 -20.037  -2.482  -5.824
  966    HG   SER  30           HG       SER  30 -20.844  -1.767  -3.799
  967    H    GLU  31           H        GLU  31 -18.000  -2.751  -4.031
  968    HA   GLU  31           HA       GLU  31 -18.869  -1.980  -1.373
  969   1HB   GLU  31          1HB       GLU  31 -17.183  -4.260  -2.427
  970   2HB   GLU  31          2HB       GLU  31 -17.397  -4.014  -0.694
  971   1HG   GLU  31          1HG       GLU  31 -19.062  -5.610  -1.693
  972   2HG   GLU  31          2HG       GLU  31 -19.805  -4.220  -0.902
  973    H    LEU  32           H        LEU  32 -15.898  -1.864  -3.228
  974    HA   LEU  32           HA       LEU  32 -14.099  -1.193  -1.099
  975   1HB   LEU  32          1HB       LEU  32 -13.172  -1.873  -3.223
  976   2HB   LEU  32          2HB       LEU  32 -14.074  -0.629  -4.080
  977    HG   LEU  32           HG       LEU  32 -12.731   1.126  -3.036
  978   1HD1  LEU  32          1HD1      LEU  32 -11.527  -1.199  -1.517
  979   2HD1  LEU  32          2HD1      LEU  32 -10.724   0.364  -1.652
  980   3HD1  LEU  32          3HD1      LEU  32 -12.285   0.246  -0.859
  981   1HD2  LEU  32          1HD2      LEU  32 -11.870   0.011  -5.081
  982   2HD2  LEU  32          2HD2      LEU  32 -10.563   0.586  -4.046
  983   3HD2  LEU  32          3HD2      LEU  32 -10.983  -1.127  -4.068
  984    H    LYS  33           H        LYS  33 -16.110   0.870  -3.252
  985    HA   LYS  33           HA       LYS  33 -15.118   3.323  -2.360
  986   1HB   LYS  33          1HB       LYS  33 -16.764   3.149  -4.183
  987   2HB   LYS  33          2HB       LYS  33 -18.002   2.653  -3.028
  988   1HG   LYS  33          1HG       LYS  33 -18.034   4.776  -1.973
  989   2HG   LYS  33          2HG       LYS  33 -16.501   5.255  -2.701
  990   1HD   LYS  33          1HD       LYS  33 -18.436   6.356  -3.803
  991   2HD   LYS  33          2HD       LYS  33 -17.542   5.322  -4.917
  992   1HE   LYS  33          1HE       LYS  33 -20.109   5.116  -4.942
  993   2HE   LYS  33          2HE       LYS  33 -19.187   3.617  -4.831
  994   1HZ   LYS  33          1HZ       LYS  33 -20.247   5.082  -2.480
  995   2HZ   LYS  33          2HZ       LYS  33 -21.053   3.790  -3.227
  996   3HZ   LYS  33          3HZ       LYS  33 -19.541   3.537  -2.495
  997    H    GLU  34           H        GLU  34 -17.970   1.591  -1.050
  998    HA   GLU  34           HA       GLU  34 -18.491   3.259   1.138
  999   1HB   GLU  34          1HB       GLU  34 -19.767   1.153   0.457
 1000   2HB   GLU  34          2HB       GLU  34 -18.551   0.238   1.348
 1001   1HG   GLU  34          1HG       GLU  34 -20.369   0.614   2.869
 1002   2HG   GLU  34          2HG       GLU  34 -19.074   1.710   3.352
 1003    H    LEU  35           H        LEU  35 -15.958   0.794   0.832
 1004    HA   LEU  35           HA       LEU  35 -15.058   0.970   3.581
 1005   1HB   LEU  35          1HB       LEU  35 -14.509  -0.897   1.935
 1006   2HB   LEU  35          2HB       LEU  35 -13.404   0.231   1.159
 1007    HG   LEU  35           HG       LEU  35 -12.445   0.540   3.607
 1008   1HD1  LEU  35          1HD1      LEU  35 -13.770  -2.187   3.734
 1009   2HD1  LEU  35          2HD1      LEU  35 -12.563  -1.607   4.879
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.126  -0.801   4.765
 1011   1HD2  LEU  35          1HD2      LEU  35 -11.965  -1.876   1.842
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.087  -0.347   1.822
 1013   3HD2  LEU  35          3HD2      LEU  35 -10.923  -1.440   3.196
 1014    H    ILE  36           H        ILE  36 -13.975   2.588   0.566
 1015    HA   ILE  36           HA       ILE  36 -11.821   4.078   1.626
 1016    HB   ILE  36           HB       ILE  36 -13.855   4.732  -0.517
 1017   1HG1  ILE  36          1HG1      ILE  36 -10.959   3.819  -0.625
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.351   2.759  -0.837
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.319   6.181   0.305
 1020   2HG2  ILE  36          2HG2      ILE  36 -12.101   6.417  -1.253
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.946   6.852   0.229
 1022   1HD1  ILE  36          1HD1      ILE  36 -13.062   4.379  -2.718
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.412   4.998  -2.629
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.699   3.308  -3.043
 1025    H    ASN  37           H        ASN  37 -15.316   4.631   1.850
 1026    HA   ASN  37           HA       ASN  37 -15.127   7.312   2.844
 1027   1HB   ASN  37          1HB       ASN  37 -17.305   5.227   3.010
 1028   2HB   ASN  37          2HB       ASN  37 -17.501   6.871   3.621
 1029   1HD2  ASN  37          2HD2      ASN  37 -17.836   8.558   2.085
 1030   2HD2  ASN  37          1HD2      ASN  37 -17.914   8.289   0.411
 1031    H    ASN  38           H        ASN  38 -15.018   4.175   4.490
 1032    HA   ASN  38           HA       ASN  38 -15.037   5.576   7.143
 1033   1HB   ASN  38          1HB       ASN  38 -16.691   3.799   6.902
 1034   2HB   ASN  38          2HB       ASN  38 -15.429   2.657   6.440
 1035   1HD2  ASN  38          1HD2      ASN  38 -15.509   5.131   9.066
 1036   2HD2  ASN  38          2HD2      ASN  38 -15.184   4.028  10.315
 1037    H    GLU  39           H        GLU  39 -12.775   4.471   4.951
 1038    HA   GLU  39           HA       GLU  39 -10.849   3.727   7.147
 1039   1HB   GLU  39          1HB       GLU  39 -11.180   2.725   4.325
 1040   2HB   GLU  39          2HB       GLU  39  -9.599   2.649   5.101
 1041   1HG   GLU  39          1HG       GLU  39 -10.950   0.557   5.400
 1042   2HG   GLU  39          2HG       GLU  39 -10.496   1.319   6.924
 1043    H    LEU  40           H        LEU  40 -11.495   5.861   4.473
 1044    HA   LEU  40           HA       LEU  40  -8.788   7.116   4.859
 1045   1HB   LEU  40          1HB       LEU  40 -10.507   6.808   2.398
 1046   2HB   LEU  40          2HB       LEU  40  -9.238   8.027   2.487
 1047    HG   LEU  40           HG       LEU  40  -8.583   5.168   3.202
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.956   6.301   0.427
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.877   4.940   0.737
 1050   3HD1  LEU  40          3HD1      LEU  40  -9.598   4.799   1.092
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.040   7.476   1.958
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.865   6.863   3.601
 1053   3HD2  LEU  40          3HD2      LEU  40  -6.374   5.868   2.234
 1054    H    SER  41           H        SER  41 -11.471   7.560   6.207
 1055    HA   SER  41           HA       SER  41 -12.464  10.107   5.267
 1056   1HB   SER  41          1HB       SER  41 -13.826   8.548   6.640
 1057   2HB   SER  41          2HB       SER  41 -12.746   8.825   8.003
 1058    HG   SER  41           HG       SER  41 -14.413  10.245   8.237
 1059    H    HIS  42           H        HIS  42  -9.819   9.141   7.315
 1060    HA   HIS  42           HA       HIS  42  -9.555  11.627   8.761
 1061   1HB   HIS  42          1HB       HIS  42  -8.514   9.404   9.402
 1062   2HB   HIS  42          2HB       HIS  42  -7.352   9.658   8.099
 1063    HD1  HIS  42           HD1      HIS  42  -8.722  11.980  10.813
 1064    HD2  HIS  42           HD2      HIS  42  -5.075  10.701   9.250
 1065    HE1  HIS  42           HE1      HIS  42  -6.921  13.238  12.073
 1066    H    PHE  43           H        PHE  43  -7.869  10.314   5.885
 1067    HA   PHE  43           HA       PHE  43  -6.416  12.792   5.431
 1068   1HB   PHE  43          1HB       PHE  43  -6.878  10.301   3.779
 1069   2HB   PHE  43          2HB       PHE  43  -5.977  11.681   3.151
 1070    HD1  PHE  43           HD1      PHE  43  -6.115   9.311   6.049
 1071    HD2  PHE  43           HD2      PHE  43  -3.690  11.942   3.670
 1072    HE1  PHE  43           HE1      PHE  43  -4.090   8.529   7.247
 1073    HE2  PHE  43           HE2      PHE  43  -1.667  11.159   4.869
 1074    HZ   PHE  43           HZ       PHE  43  -1.866   9.453   6.657
 1075    H    LEU  44           H        LEU  44  -9.572  11.646   4.671
 1076    HA   LEU  44           HA       LEU  44 -10.201  12.894   2.269
 1077   1HB   LEU  44          1HB       LEU  44 -11.818  11.517   3.460
 1078   2HB   LEU  44          2HB       LEU  44 -11.895  12.688   4.773
 1079    HG   LEU  44           HG       LEU  44 -12.900  14.348   3.310
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.227  12.332   1.168
 1081   2HD1  LEU  44          2HD1      LEU  44 -13.541  13.484   0.925
 1082   3HD1  LEU  44          3HD1      LEU  44 -11.901  14.064   1.199
 1083   1HD2  LEU  44          1HD2      LEU  44 -14.182  11.621   2.956
 1084   2HD2  LEU  44          2HD2      LEU  44 -14.409  12.698   4.333
 1085   3HD2  LEU  44          3HD2      LEU  44 -15.003  13.167   2.741
 1086    H    GLU  45           H        GLU  45  -9.740  14.392   5.414
 1087    HA   GLU  45           HA       GLU  45 -10.738  16.994   4.504
 1088   1HB   GLU  45          1HB       GLU  45 -10.996  16.360   6.855
 1089   2HB   GLU  45          2HB       GLU  45  -9.246  16.211   7.022
 1090   1HG   GLU  45          1HG       GLU  45  -8.908  18.545   6.729
 1091   2HG   GLU  45          2HG       GLU  45 -10.540  18.783   6.104
 1092    H    GLU  46           H        GLU  46  -7.614  15.407   4.832
 1093    HA   GLU  46           HA       GLU  46  -6.163  17.925   4.289
 1094   1HB   GLU  46          1HB       GLU  46  -5.047  15.119   4.487
 1095   2HB   GLU  46          2HB       GLU  46  -4.161  16.638   4.637
 1096   1HG   GLU  46          1HG       GLU  46  -5.714  17.166   6.612
 1097   2HG   GLU  46          2HG       GLU  46  -6.186  15.467   6.551
 1098    H    ILE  47           H        ILE  47  -7.381  18.031   2.102
 1099    HA   ILE  47           HA       ILE  47  -5.744  16.604   0.023
 1100    HB   ILE  47           HB       ILE  47  -8.665  17.373  -0.239
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.478  14.600   0.069
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.213  15.496   1.400
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.802  15.723  -1.980
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.518  15.987  -2.287
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.394  17.343  -2.350
 1106   1HD1  ILE  47          1HD1      ILE  47  -9.653  14.928  -1.204
 1107   2HD1  ILE  47          2HD1      ILE  47  -9.776  13.890   0.213
 1108   3HD1  ILE  47          3HD1      ILE  47 -10.346  15.556   0.290
 1109    H    LYS  48           H        LYS  48  -4.436  18.195  -0.797
 1110    HA   LYS  48           HA       LYS  48  -5.391  20.977  -0.916
 1111   1HB   LYS  48          1HB       LYS  48  -3.065  20.701  -0.355
 1112   2HB   LYS  48          2HB       LYS  48  -2.796  19.630  -1.728
 1113   1HG   LYS  48          1HG       LYS  48  -1.959  21.997  -2.054
 1114   2HG   LYS  48          2HG       LYS  48  -3.077  21.440  -3.296
 1115   1HD   LYS  48          1HD       LYS  48  -4.878  22.705  -2.396
 1116   2HD   LYS  48          2HD       LYS  48  -4.033  22.968  -0.870
 1117   1HE   LYS  48          1HE       LYS  48  -3.038  24.028  -3.526
 1118   2HE   LYS  48          2HE       LYS  48  -4.045  24.966  -2.424
 1119   1HZ   LYS  48          1HZ       LYS  48  -1.710  23.685  -1.261
 1120   2HZ   LYS  48          2HZ       LYS  48  -1.398  24.969  -2.329
 1121   3HZ   LYS  48          3HZ       LYS  48  -2.370  25.222  -0.962
 1122    H    GLU  49           H        GLU  49  -4.131  18.618  -3.298
 1123    HA   GLU  49           HA       GLU  49  -5.424  20.099  -5.501
 1124   1HB   GLU  49          1HB       GLU  49  -3.144  19.085  -5.740
 1125   2HB   GLU  49          2HB       GLU  49  -3.869  17.492  -5.554
 1126   1HG   GLU  49          1HG       GLU  49  -3.712  17.800  -7.903
 1127   2HG   GLU  49          2HG       GLU  49  -5.397  18.157  -7.534
 1128    H    GLN  50           H        GLN  50  -7.635  19.766  -5.576
 1129    HA   GLN  50           HA       GLN  50  -8.810  17.235  -4.712
 1130   1HB   GLN  50          1HB       GLN  50 -10.953  18.324  -5.410
 1131   2HB   GLN  50          2HB       GLN  50 -10.016  19.289  -4.270
 1132   1HG   GLN  50          1HG       GLN  50  -9.150  20.672  -6.077
 1133   2HG   GLN  50          2HG       GLN  50  -9.940  19.655  -7.281
 1134   1HE2  GLN  50          2HE2      GLN  50 -10.522  22.099  -4.780
 1135   2HE2  GLN  50          1HE2      GLN  50 -12.128  22.422  -5.225
 1136    H    GLU  51           H        GLU  51  -7.694  18.513  -7.734
 1137    HA   GLU  51           HA       GLU  51  -9.480  16.978  -9.414
 1138   1HB   GLU  51          1HB       GLU  51  -8.161  19.018 -10.157
 1139   2HB   GLU  51          2HB       GLU  51  -6.725  17.993 -10.167
 1140   1HG   GLU  51          1HG       GLU  51  -7.757  16.502 -11.804
 1141   2HG   GLU  51          2HG       GLU  51  -9.250  17.440 -11.751
 1142    H    VAL  52           H        VAL  52  -6.579  16.072  -7.701
 1143    HA   VAL  52           HA       VAL  52  -6.106  13.723  -9.402
 1144    HB   VAL  52           HB       VAL  52  -4.712  13.045  -7.301
 1145   1HG1  VAL  52          1HG1      VAL  52  -3.770  13.948  -9.416
 1146   2HG1  VAL  52          2HG1      VAL  52  -4.003  15.583  -8.796
 1147   3HG1  VAL  52          3HG1      VAL  52  -2.873  14.489  -7.997
 1148   1HG2  VAL  52          1HG2      VAL  52  -5.903  14.675  -5.807
 1149   2HG2  VAL  52          2HG2      VAL  52  -4.150  14.860  -5.796
 1150   3HG2  VAL  52          3HG2      VAL  52  -5.149  15.980  -6.715
 1151    H    VAL  53           H        VAL  53  -7.622  14.315  -6.180
 1152    HA   VAL  53           HA       VAL  53  -8.327  11.560  -5.817
 1153    HB   VAL  53           HB       VAL  53  -9.620  14.075  -4.713
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.910  11.143  -4.010
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.398  12.443  -2.923
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.183  12.264  -4.492
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.533  12.179  -3.583
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.255  13.845  -4.090
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.277  13.508  -2.694
 1160    H    ASP  54           H        ASP  54  -9.892  14.285  -7.423
 1161    HA   ASP  54           HA       ASP  54 -12.469  13.166  -7.799
 1162   1HB   ASP  54          1HB       ASP  54 -10.838  15.071  -9.490
 1163   2HB   ASP  54          2HB       ASP  54 -12.500  14.634  -9.886
 1164    H    LYS  55           H        LYS  55  -9.489  12.745  -9.724
 1165    HA   LYS  55           HA       LYS  55 -10.837  11.173 -11.740
 1166   1HB   LYS  55          1HB       LYS  55  -8.545  12.385 -11.930
 1167   2HB   LYS  55          2HB       LYS  55  -7.885  10.963 -11.121
 1168   1HG   LYS  55          1HG       LYS  55  -9.119   9.592 -12.938
 1169   2HG   LYS  55          2HG       LYS  55  -9.263  11.121 -13.805
 1170   1HD   LYS  55          1HD       LYS  55  -6.660   9.895 -12.845
 1171   2HD   LYS  55          2HD       LYS  55  -7.247   9.864 -14.508
 1172   1HE   LYS  55          1HE       LYS  55  -7.352  12.423 -14.355
 1173   2HE   LYS  55          2HE       LYS  55  -6.399  12.264 -12.879
 1174   1HZ   LYS  55          1HZ       LYS  55  -5.095  10.672 -14.640
 1175   2HZ   LYS  55          2HZ       LYS  55  -5.592  11.970 -15.618
 1176   3HZ   LYS  55          3HZ       LYS  55  -4.651  12.262 -14.237
 1177    H    VAL  56           H        VAL  56  -9.442  10.369  -8.613
 1178    HA   VAL  56           HA       VAL  56  -9.204   7.524  -9.037
 1179    HB   VAL  56           HB       VAL  56  -9.671   9.242  -6.589
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.540   6.229  -6.830
 1181   2HG1  VAL  56          2HG1      VAL  56  -9.146   7.070  -5.331
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.767   7.199  -6.015
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.431   9.272  -7.651
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.380   8.512  -6.061
 1185   3HG2  VAL  56          3HG2      VAL  56  -7.356   7.515  -7.516
 1186    H    MET  57           H        MET  57 -11.834   9.452  -7.543
 1187    HA   MET  57           HA       MET  57 -13.700   7.382  -7.282
 1188   1HB   MET  57          1HB       MET  57 -14.075  10.323  -7.887
 1189   2HB   MET  57          2HB       MET  57 -15.435   9.239  -7.595
 1190   1HG   MET  57          1HG       MET  57 -13.132   9.402  -5.648
 1191   2HG   MET  57          2HG       MET  57 -14.477  10.539  -5.567
 1192   1HE   MET  57          1HE       MET  57 -14.276   9.693  -3.275
 1193   2HE   MET  57          2HE       MET  57 -15.345   8.441  -2.628
 1194   3HE   MET  57          3HE       MET  57 -13.709   8.031  -3.139
 1195    H    GLU  58           H        GLU  58 -12.693   9.075 -10.190
 1196    HA   GLU  58           HA       GLU  58 -14.858   7.823 -11.776
 1197   1HB   GLU  58          1HB       GLU  58 -14.182  10.149 -12.331
 1198   2HB   GLU  58          2HB       GLU  58 -12.541   9.587 -12.652
 1199   1HG   GLU  58          1HG       GLU  58 -13.271   8.250 -14.509
 1200   2HG   GLU  58          2HG       GLU  58 -14.968   8.495 -14.094
 1201    H    THR  59           H        THR  59 -11.364   7.529 -11.277
 1202    HA   THR  59           HA       THR  59 -11.048   5.512 -13.346
 1203    HB   THR  59           HB       THR  59  -9.290   5.737 -10.893
 1204    HG1  THR  59           HG1      THR  59  -8.522   7.235 -13.026
 1205   1HG2  THR  59          1HG2      THR  59  -9.013   3.966 -12.749
 1206   2HG2  THR  59          2HG2      THR  59  -8.497   5.307 -13.772
 1207   3HG2  THR  59          3HG2      THR  59  -7.588   4.909 -12.314
 1208    H    LEU  60           H        LEU  60 -11.757   5.416  -9.847
 1209    HA   LEU  60           HA       LEU  60 -11.764   2.511  -9.703
 1210   1HB   LEU  60          1HB       LEU  60 -11.508   3.793  -7.665
 1211   2HB   LEU  60          2HB       LEU  60 -12.962   4.725  -8.009
 1212    HG   LEU  60           HG       LEU  60 -14.371   2.794  -7.673
 1213   1HD1  LEU  60          1HD1      LEU  60 -11.742   1.306  -7.650
 1214   2HD1  LEU  60          2HD1      LEU  60 -13.190   0.615  -6.919
 1215   3HD1  LEU  60          3HD1      LEU  60 -13.169   0.999  -8.638
 1216   1HD2  LEU  60          1HD2      LEU  60 -13.487   4.014  -5.653
 1217   2HD2  LEU  60          2HD2      LEU  60 -13.947   2.342  -5.331
 1218   3HD2  LEU  60          3HD2      LEU  60 -12.245   2.769  -5.510
 1219    H    ASP  61           H        ASP  61 -14.426   4.922  -9.763
 1220    HA   ASP  61           HA       ASP  61 -16.553   3.138 -10.054
 1221   1HB   ASP  61          1HB       ASP  61 -16.912   5.546  -9.832
 1222   2HB   ASP  61          2HB       ASP  61 -16.181   5.826 -11.412
 1223    H    GLU  62           H        GLU  62 -13.992   3.750 -12.264
 1224    HA   GLU  62           HA       GLU  62 -15.474   2.483 -14.529
 1225   1HB   GLU  62          1HB       GLU  62 -12.883   3.972 -14.327
 1226   2HB   GLU  62          2HB       GLU  62 -13.390   3.141 -15.791
 1227   1HG   GLU  62          1HG       GLU  62 -15.310   4.549 -16.044
 1228   2HG   GLU  62          2HG       GLU  62 -15.117   5.212 -14.421
 1229    H    ASP  63           H        ASP  63 -14.811   0.925 -12.416
 1230    HA   ASP  63           HA       ASP  63 -12.474  -0.555 -12.239
 1231   1HB   ASP  63          1HB       ASP  63 -14.465  -1.068 -10.917
 1232   2HB   ASP  63          2HB       ASP  63 -15.292  -1.655 -12.358
 1233    H    GLY  64           H        GLY  64 -14.982  -0.795 -14.723
 1234   1HA   GLY  64          1HA       GLY  64 -15.044  -1.910 -16.769
 1235   2HA   GLY  64          2HA       GLY  64 -13.344  -1.446 -16.855
 1236    H    ASP  65           H        ASP  65 -13.382  -3.380 -14.193
 1237    HA   ASP  65           HA       ASP  65 -12.774  -5.814 -15.818
 1238   1HB   ASP  65          1HB       ASP  65 -11.796  -4.906 -13.107
 1239   2HB   ASP  65          2HB       ASP  65 -11.453  -6.499 -13.782
 1240    H    GLY  66           H        GLY  66 -15.243  -4.723 -13.607
 1241   1HA   GLY  66          1HA       GLY  66 -17.058  -5.965 -12.830
 1242   2HA   GLY  66          2HA       GLY  66 -16.306  -7.408 -13.506
 1243    H    GLU  67           H        GLU  67 -13.757  -6.915 -12.020
 1244    HA   GLU  67           HA       GLU  67 -14.623  -7.166  -9.189
 1245   1HB   GLU  67          1HB       GLU  67 -13.231  -9.333 -10.781
 1246   2HB   GLU  67          2HB       GLU  67 -13.099  -9.259  -9.026
 1247   1HG   GLU  67          1HG       GLU  67 -15.738  -9.346 -10.516
 1248   2HG   GLU  67          2HG       GLU  67 -14.939 -10.763  -9.843
 1249    H    CYS  68           H        CYS  68 -13.144  -6.159  -7.853
 1250    HA   CYS  68           HA       CYS  68 -10.514  -5.379  -9.047
 1251   1HB   CYS  68          1HB       CYS  68 -11.883  -4.298  -6.562
 1252   2HB   CYS  68          2HB       CYS  68 -10.444  -3.641  -7.340
 1253    HG   CYS  68           HG       CYS  68 -13.254  -2.998  -8.153
 1254    H    ASP  69           H        ASP  69  -8.729  -6.440  -8.326
 1255    HA   ASP  69           HA       ASP  69  -8.982  -8.358  -6.114
 1256   1HB   ASP  69          1HB       ASP  69  -6.637  -7.638  -7.896
 1257   2HB   ASP  69          2HB       ASP  69  -6.646  -8.957  -6.726
 1258    H    PHE  70           H        PHE  70  -6.641  -8.372  -4.815
 1259    HA   PHE  70           HA       PHE  70  -6.799  -6.003  -3.121
 1260   1HB   PHE  70          1HB       PHE  70  -6.222  -8.466  -2.437
 1261   2HB   PHE  70          2HB       PHE  70  -4.607  -8.094  -3.028
 1262    HD1  PHE  70           HD1      PHE  70  -3.476  -5.937  -2.074
 1263    HD2  PHE  70           HD2      PHE  70  -6.814  -7.917  -0.230
 1264    HE1  PHE  70           HE1      PHE  70  -2.931  -4.846   0.086
 1265    HE2  PHE  70           HE2      PHE  70  -6.266  -6.829   1.926
 1266    HZ   PHE  70           HZ       PHE  70  -4.328  -5.291   2.085
 1267    H    GLN  71           H        GLN  71  -4.775  -7.073  -5.772
 1268    HA   GLN  71           HA       GLN  71  -2.616  -5.231  -5.300
 1269   1HB   GLN  71          1HB       GLN  71  -2.502  -7.164  -6.894
 1270   2HB   GLN  71          2HB       GLN  71  -3.609  -6.303  -7.963
 1271   1HG   GLN  71          1HG       GLN  71  -1.341  -5.904  -8.729
 1272   2HG   GLN  71          2HG       GLN  71  -1.961  -4.406  -8.038
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.670  -7.318  -6.359
 1274   2HE2  GLN  71          1HE2      GLN  71   0.570  -6.485  -5.552
 1275    H    GLU  72           H        GLU  72  -5.694  -4.991  -7.058
 1276    HA   GLU  72           HA       GLU  72  -5.185  -2.318  -8.066
 1277   1HB   GLU  72          1HB       GLU  72  -7.817  -3.776  -7.635
 1278   2HB   GLU  72          2HB       GLU  72  -7.608  -2.301  -8.580
 1279   1HG   GLU  72          1HG       GLU  72  -6.126  -3.464 -10.136
 1280   2HG   GLU  72          2HG       GLU  72  -6.220  -4.933  -9.164
 1281    H    PHE  73           H        PHE  73  -6.233  -3.602  -5.052
 1282    HA   PHE  73           HA       PHE  73  -7.395  -1.071  -4.053
 1283   1HB   PHE  73          1HB       PHE  73  -8.221  -3.176  -3.099
 1284   2HB   PHE  73          2HB       PHE  73  -6.579  -3.667  -2.692
 1285    HD1  PHE  73           HD1      PHE  73  -8.694  -0.592  -2.204
 1286    HD2  PHE  73           HD2      PHE  73  -6.081  -3.493  -0.415
 1287    HE1  PHE  73           HE1      PHE  73  -8.927   0.548  -0.016
 1288    HE2  PHE  73           HE2      PHE  73  -6.317  -2.355   1.773
 1289    HZ   PHE  73           HZ       PHE  73  -7.740  -0.334   1.974
 1290    H    MET  74           H        MET  74  -4.226  -2.693  -3.731
 1291    HA   MET  74           HA       MET  74  -3.271  -0.598  -1.961
 1292   1HB   MET  74          1HB       MET  74  -2.027  -2.808  -3.554
 1293   2HB   MET  74          2HB       MET  74  -0.968  -1.463  -3.129
 1294   1HG   MET  74          1HG       MET  74  -2.703  -2.819  -1.062
 1295   2HG   MET  74          2HG       MET  74  -1.099  -3.429  -1.466
 1296   1HE   MET  74          1HE       MET  74  -3.219  -0.885   0.362
 1297   2HE   MET  74          2HE       MET  74  -2.419  -2.111   1.354
 1298   3HE   MET  74          3HE       MET  74  -2.042  -0.405   1.581
 1299    H    ALA  75           H        ALA  75  -2.710  -1.053  -5.525
 1300    HA   ALA  75           HA       ALA  75  -1.412   1.395  -5.956
 1301   1HB   ALA  75          1HB       ALA  75  -3.463   0.046  -7.733
 1302   2HB   ALA  75          2HB       ALA  75  -2.305   1.272  -8.249
 1303   3HB   ALA  75          3HB       ALA  75  -1.736  -0.307  -7.707
 1304    H    PHE  76           H        PHE  76  -4.944   0.846  -5.776
 1305    HA   PHE  76           HA       PHE  76  -5.535   3.626  -6.358
 1306   1HB   PHE  76          1HB       PHE  76  -7.092   1.235  -5.445
 1307   2HB   PHE  76          2HB       PHE  76  -7.813   2.818  -5.158
 1308    HD1  PHE  76           HD1      PHE  76  -6.064   0.906  -7.884
 1309    HD2  PHE  76           HD2      PHE  76  -9.085   3.786  -6.869
 1310    HE1  PHE  76           HE1      PHE  76  -6.747   1.028 -10.263
 1311    HE2  PHE  76           HE2      PHE  76  -9.762   3.912  -9.247
 1312    HZ   PHE  76           HZ       PHE  76  -8.597   2.531 -10.945
 1313    H    VAL  77           H        VAL  77  -5.119   1.782  -3.359
 1314    HA   VAL  77           HA       VAL  77  -6.005   3.818  -1.557
 1315    HB   VAL  77           HB       VAL  77  -3.997   1.567  -1.285
 1316   1HG1  VAL  77          1HG1      VAL  77  -4.805   3.657   0.748
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.203   2.071   1.228
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.177   3.156   0.289
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.619   1.311  -1.422
 1320   2HG2  VAL  77          2HG2      VAL  77  -5.720   0.415  -0.200
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.578   1.890   0.241
 1322    H    SER  78           H        SER  78  -2.943   3.319  -3.246
 1323    HA   SER  78           HA       SER  78  -1.481   5.325  -1.771
 1324   1HB   SER  78          1HB       SER  78  -0.551   3.433  -3.263
 1325   2HB   SER  78          2HB       SER  78  -0.887   4.507  -4.616
 1326    HG   SER  78           HG       SER  78   0.593   5.288  -2.327
 1327    H    MET  79           H        MET  79  -3.016   5.391  -5.018
 1328    HA   MET  79           HA       MET  79  -2.439   8.012  -5.734
 1329   1HB   MET  79          1HB       MET  79  -4.988   6.438  -6.165
 1330   2HB   MET  79          2HB       MET  79  -4.643   7.972  -6.964
 1331   1HG   MET  79          1HG       MET  79  -2.740   7.066  -8.091
 1332   2HG   MET  79          2HG       MET  79  -2.753   5.614  -7.090
 1333   1HE   MET  79          1HE       MET  79  -4.706   7.850  -9.386
 1334   2HE   MET  79          2HE       MET  79  -3.695   6.969 -10.529
 1335   3HE   MET  79          3HE       MET  79  -5.445   6.771 -10.577
 1336    H    VAL  80           H        VAL  80  -5.009   6.918  -3.535
 1337    HA   VAL  80           HA       VAL  80  -6.116   9.583  -3.205
 1338    HB   VAL  80           HB       VAL  80  -6.398   7.072  -1.527
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.726   9.784  -1.362
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.472   8.334  -0.691
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.915   8.891  -0.076
 1342   1HG2  VAL  80          1HG2      VAL  80  -7.280   7.082  -3.911
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.498   6.792  -2.669
 1344   3HG2  VAL  80          3HG2      VAL  80  -8.367   8.382  -3.421
 1345    H    THR  81           H        THR  81  -3.938   7.529  -1.259
 1346    HA   THR  81           HA       THR  81  -3.560   9.522   0.810
 1347    HB   THR  81           HB       THR  81  -1.620   7.305   0.122
 1348    HG1  THR  81           HG1      THR  81  -3.645   6.830   1.938
 1349   1HG2  THR  81          1HG2      THR  81  -1.087   8.999   1.915
 1350   2HG2  THR  81          2HG2      THR  81  -2.508   8.427   2.790
 1351   3HG2  THR  81          3HG2      THR  81  -1.159   7.332   2.487
 1352    H    THR  82           H        THR  82  -1.647   8.498  -2.013
 1353    HA   THR  82           HA       THR  82   0.463  10.422  -1.591
 1354    HB   THR  82           HB       THR  82   1.127   9.826  -3.917
 1355    HG1  THR  82           HG1      THR  82  -0.633   7.830  -4.238
 1356   1HG2  THR  82          1HG2      THR  82   1.711   8.410  -1.923
 1357   2HG2  THR  82          2HG2      THR  82   0.310   7.405  -2.294
 1358   3HG2  THR  82          3HG2      THR  82   1.645   7.515  -3.441
 1359    H    ALA  83           H        ALA  83  -2.696  10.633  -3.030
 1360    HA   ALA  83           HA       ALA  83  -2.308  12.726  -4.893
 1361   1HB   ALA  83          1HB       ALA  83  -4.610  11.898  -3.144
 1362   2HB   ALA  83          2HB       ALA  83  -4.725  13.409  -4.047
 1363   3HB   ALA  83          3HB       ALA  83  -4.491  11.884  -4.902
 1364    H    CYS  84           H        CYS  84  -2.812  12.874  -1.372
 1365    HA   CYS  84           HA       CYS  84  -2.406  15.805  -1.387
 1366   1HB   CYS  84          1HB       CYS  84  -2.804  15.626   1.042
 1367   2HB   CYS  84          2HB       CYS  84  -4.085  14.818   0.137
 1368    HG   CYS  84           HG       CYS  84  -1.893  12.853   0.852
 1369    H    HIS  85           H        HIS  85  -0.156  15.422  -2.317
 1370    HA   HIS  85           HA       HIS  85   1.944  14.103  -1.031
 1371   1HB   HIS  85          1HB       HIS  85   2.057  16.830  -2.359
 1372   2HB   HIS  85          2HB       HIS  85   3.441  15.780  -2.052
 1373    HD1  HIS  85           HD1      HIS  85   2.945  13.179  -3.094
 1374    HD2  HIS  85           HD2      HIS  85   1.102  16.446  -4.912
 1375    HE1  HIS  85           HE1      HIS  85   2.261  12.418  -5.412
 1376    H    GLU  86           H        GLU  86   0.048  16.621   0.219
 1377    HA   GLU  86           HA       GLU  86   2.054  17.844   1.922
 1378   1HB   GLU  86          1HB       GLU  86  -0.239  18.805   1.166
 1379   2HB   GLU  86          2HB       GLU  86  -0.918  17.838   2.474
 1380   1HG   GLU  86          1HG       GLU  86   0.480  18.980   4.109
 1381   2HG   GLU  86          2HG       GLU  86   1.311  19.865   2.829
 1382    H    PHE  87           H        PHE  87   1.027  14.756   1.927
 1383    HA   PHE  87           HA       PHE  87   0.247  14.332   4.657
 1384   1HB   PHE  87          1HB       PHE  87   0.575  11.999   4.255
 1385   2HB   PHE  87          2HB       PHE  87  -0.034  12.680   2.750
 1386    HD1  PHE  87           HD1      PHE  87   3.016  11.485   4.503
 1387    HD2  PHE  87           HD2      PHE  87   1.294  12.689   0.756
 1388    HE1  PHE  87           HE1      PHE  87   5.005  10.609   3.305
 1389    HE2  PHE  87           HE2      PHE  87   3.283  11.810  -0.440
 1390    HZ   PHE  87           HZ       PHE  87   5.136  10.772   0.836
 1391    H    PHE  88           H        PHE  88   3.356  14.768   3.117
 1392    HA   PHE  88           HA       PHE  88   4.890  13.796   5.404
 1393   1HB   PHE  88          1HB       PHE  88   5.458  14.632   2.721
 1394   2HB   PHE  88          2HB       PHE  88   6.378  15.700   3.772
 1395    HD1  PHE  88           HD1      PHE  88   7.718  14.538   5.713
 1396    HD2  PHE  88           HD2      PHE  88   6.313  12.506   2.201
 1397    HE1  PHE  88           HE1      PHE  88   9.383  12.738   6.086
 1398    HE2  PHE  88           HE2      PHE  88   7.972  10.703   2.576
 1399    HZ   PHE  88           HZ       PHE  88   9.511  10.821   4.519
 1400    H    GLU  89           H        GLU  89   3.585  16.870   4.309
 1401    HA   GLU  89           HA       GLU  89   4.725  18.243   6.691
 1402   1HB   GLU  89          1HB       GLU  89   4.895  19.289   4.391
 1403   2HB   GLU  89          2HB       GLU  89   3.138  19.448   4.409
 1404   1HG   GLU  89          1HG       GLU  89   4.022  21.539   5.191
 1405   2HG   GLU  89          2HG       GLU  89   3.388  20.701   6.608
 1406    H    HIS  90           H        HIS  90   3.245  17.046   8.139
 1407    HA   HIS  90           HA       HIS  90   0.361  17.512   7.851
 1408   1HB   HIS  90          1HB       HIS  90   1.378  15.413   8.848
 1409   2HB   HIS  90          2HB       HIS  90   1.837  16.387  10.245
 1410    HD1  HIS  90           HD1      HIS  90  -1.206  15.118   8.400
 1411    HD2  HIS  90           HD2      HIS  90  -0.283  17.036  11.984
 1412    HE1  HIS  90           HE1      HIS  90  -3.330  15.119   9.779
 1413    H    GLU  91           H        GLU  91  -0.464  19.471   8.391
 1414    HA   GLU  91           HA       GLU  91   0.925  21.437   9.933
 1415   1HB   GLU  91          1HB       GLU  91  -2.069  21.234   9.494
 1416   2HB   GLU  91          2HB       GLU  91  -1.156  22.690   9.889
 1417   1HG   GLU  91          1HG       GLU  91   0.020  22.597   7.767
 1418   2HG   GLU  91          2HG       GLU  91  -0.722  21.045   7.381
  Start of MODEL   15
    1   1H    MET   0          1H        MET   0 -11.676   6.538  12.678
    2   2H    MET   0          2H        MET   0 -11.731   7.760  13.857
    3   3H    MET   0          3H        MET   0 -10.871   8.011  12.417
    4    HA   MET   0           HA       MET   0  -9.047   7.027  13.184
    5   1HB   MET   0          1HB       MET   0 -10.707   7.176  15.715
    6   2HB   MET   0          2HB       MET   0  -8.990   6.773  15.704
    7   1HG   MET   0          1HG       MET   0  -9.191   9.150  16.112
    8   2HG   MET   0          2HG       MET   0  -8.566   8.930  14.478
    9   1HE   MET   0          1HE       MET   0 -11.796   9.080  16.557
   10   2HE   MET   0          2HE       MET   0 -11.069  10.692  16.632
   11   3HE   MET   0          3HE       MET   0 -12.632  10.461  15.851
   12    H    SER   1           H        SER   1 -10.556   5.101  11.917
   13    HA   SER   1           HA       SER   1 -11.096   2.807  13.582
   14   1HB   SER   1          1HB       SER   1 -11.611   1.688  11.595
   15   2HB   SER   1          2HB       SER   1 -11.868   3.364  11.119
   16    HG   SER   1           HG       SER   1 -10.458   2.879   9.629
   17    H    GLU   2           H        GLU   2  -9.831   0.690  13.218
   18    HA   GLU   2           HA       GLU   2  -7.160   1.017  14.114
   19   1HB   GLU   2          1HB       GLU   2  -8.648  -1.070  14.254
   20   2HB   GLU   2          2HB       GLU   2  -8.148  -1.406  12.597
   21   1HG   GLU   2          1HG       GLU   2  -5.808  -1.468  13.263
   22   2HG   GLU   2          2HG       GLU   2  -6.229  -0.982  14.906
   23    H    LEU   3           H        LEU   3  -8.478   0.660  10.854
   24    HA   LEU   3           HA       LEU   3  -6.023   0.203   9.495
   25   1HB   LEU   3          1HB       LEU   3  -8.556   0.207   8.672
   26   2HB   LEU   3          2HB       LEU   3  -8.184   1.859   8.207
   27    HG   LEU   3           HG       LEU   3  -6.543  -0.558   7.372
   28   1HD1  LEU   3          1HD1      LEU   3  -8.904  -0.489   6.459
   29   2HD1  LEU   3          2HD1      LEU   3  -8.488   1.045   5.696
   30   3HD1  LEU   3          3HD1      LEU   3  -7.635  -0.428   5.236
   31   1HD2  LEU   3          1HD2      LEU   3  -6.492   2.391   6.692
   32   2HD2  LEU   3          2HD2      LEU   3  -5.168   1.381   7.273
   33   3HD2  LEU   3          3HD2      LEU   3  -5.770   1.183   5.628
   34    H    GLU   4           H        GLU   4  -7.755   3.313  10.029
   35    HA   GLU   4           HA       GLU   4  -5.874   5.007   8.830
   36   1HB   GLU   4          1HB       GLU   4  -7.640   5.409  11.254
   37   2HB   GLU   4          2HB       GLU   4  -6.653   6.707  10.580
   38   1HG   GLU   4          1HG       GLU   4  -7.801   6.622   8.484
   39   2HG   GLU   4          2HG       GLU   4  -8.593   5.103   8.904
   40    H    LYS   5           H        LYS   5  -5.955   3.832  12.179
   41    HA   LYS   5           HA       LYS   5  -3.737   5.096  13.285
   42   1HB   LYS   5          1HB       LYS   5  -5.309   3.432  14.382
   43   2HB   LYS   5          2HB       LYS   5  -4.341   2.158  13.648
   44   1HG   LYS   5          1HG       LYS   5  -3.313   2.361  15.737
   45   2HG   LYS   5          2HG       LYS   5  -2.312   3.426  14.755
   46   1HD   LYS   5          1HD       LYS   5  -3.491   5.384  15.569
   47   2HD   LYS   5          2HD       LYS   5  -4.680   4.381  16.398
   48   1HE   LYS   5          1HE       LYS   5  -2.799   3.424  17.772
   49   2HE   LYS   5          2HE       LYS   5  -1.732   4.623  17.042
   50   1HZ   LYS   5          1HZ       LYS   5  -4.252   5.385  18.389
   51   2HZ   LYS   5          2HZ       LYS   5  -2.793   5.220  19.244
   52   3HZ   LYS   5          3HZ       LYS   5  -2.922   6.370  18.004
   53    H    ALA   6           H        ALA   6  -3.806   2.203  11.234
   54    HA   ALA   6           HA       ALA   6  -0.905   1.852  11.285
   55   1HB   ALA   6          1HB       ALA   6  -3.256   0.490  10.033
   56   2HB   ALA   6          2HB       ALA   6  -1.687   0.235   9.275
   57   3HB   ALA   6          3HB       ALA   6  -1.935  -0.206  10.965
   58    H    MET   7           H        MET   7  -3.176   3.486   9.115
   59    HA   MET   7           HA       MET   7  -1.381   3.643   6.887
   60   1HB   MET   7          1HB       MET   7  -3.946   4.414   7.239
   61   2HB   MET   7          2HB       MET   7  -3.175   5.981   7.461
   62   1HG   MET   7          1HG       MET   7  -3.541   5.939   5.147
   63   2HG   MET   7          2HG       MET   7  -1.881   5.351   5.257
   64   1HE   MET   7          1HE       MET   7  -2.021   4.311   2.900
   65   2HE   MET   7          2HE       MET   7  -1.115   3.359   4.073
   66   3HE   MET   7          3HE       MET   7  -2.191   2.557   2.919
   67    H    VAL   8           H        VAL   8  -1.941   5.857   9.622
   68    HA   VAL   8           HA       VAL   8   0.167   7.704   8.921
   69    HB   VAL   8           HB       VAL   8  -0.867   7.209  11.717
   70   1HG1  VAL   8          1HG1      VAL   8   1.019   8.853  11.210
   71   2HG1  VAL   8          2HG1      VAL   8  -0.162   9.786  10.291
   72   3HG1  VAL   8          3HG1      VAL   8  -0.388   9.540  12.023
   73   1HG2  VAL   8          1HG2      VAL   8  -2.196   8.690   9.424
   74   2HG2  VAL   8          2HG2      VAL   8  -2.834   7.291  10.287
   75   3HG2  VAL   8          3HG2      VAL   8  -2.684   8.841  11.112
   76    H    ALA   9           H        ALA   9   0.037   4.772  10.934
   77    HA   ALA   9           HA       ALA   9   2.580   5.011  12.174
   78   1HB   ALA   9          1HB       ALA   9   0.820   3.240  12.635
   79   2HB   ALA   9          2HB       ALA   9   1.361   2.429  11.165
   80   3HB   ALA   9          3HB       ALA   9   2.471   2.632  12.520
   81    H    LEU  10           H        LEU  10   1.679   3.454   9.085
   82    HA   LEU  10           HA       LEU  10   4.143   2.520   8.216
   83   1HB   LEU  10          1HB       LEU  10   1.829   3.793   6.784
   84   2HB   LEU  10          2HB       LEU  10   3.280   3.400   5.865
   85    HG   LEU  10           HG       LEU  10   2.085   1.305   7.680
   86   1HD1  LEU  10          1HD1      LEU  10   1.064   2.127   4.953
   87   2HD1  LEU  10          2HD1      LEU  10   0.794   0.517   5.621
   88   3HD1  LEU  10          3HD1      LEU  10   0.143   1.933   6.444
   89   1HD2  LEU  10          1HD2      LEU  10   4.301   1.003   6.489
   90   2HD2  LEU  10          2HD2      LEU  10   3.095  -0.216   6.082
   91   3HD2  LEU  10          3HD2      LEU  10   3.427   1.105   4.964
   92    H    ILE  11           H        ILE  11   2.890   5.859   7.962
   93    HA   ILE  11           HA       ILE  11   5.174   6.987   6.674
   94    HB   ILE  11           HB       ILE  11   3.402   8.409   8.680
   95   1HG1  ILE  11          1HG1      ILE  11   1.908   7.258   7.171
   96   2HG1  ILE  11          2HG1      ILE  11   1.975   8.944   6.663
   97   1HG2  ILE  11          1HG2      ILE  11   5.451   9.557   7.738
   98   2HG2  ILE  11          2HG2      ILE  11   4.715   9.415   6.142
   99   3HG2  ILE  11          3HG2      ILE  11   3.928  10.377   7.393
  100   1HD1  ILE  11          1HD1      ILE  11   3.865   8.176   5.060
  101   2HD1  ILE  11          2HD1      ILE  11   3.275   6.544   5.378
  102   3HD1  ILE  11          3HD1      ILE  11   2.208   7.741   4.645
  103    H    ASP  12           H        ASP  12   4.301   6.560  10.080
  104    HA   ASP  12           HA       ASP  12   6.345   7.886  11.420
  105   1HB   ASP  12          1HB       ASP  12   4.394   6.477  12.344
  106   2HB   ASP  12          2HB       ASP  12   5.498   5.108  12.232
  107    H    VAL  13           H        VAL  13   6.405   4.497  10.252
  108    HA   VAL  13           HA       VAL  13   9.235   4.217  10.896
  109    HB   VAL  13           HB       VAL  13   7.329   2.439   9.337
  110   1HG1  VAL  13          1HG1      VAL  13  10.204   2.061  10.217
  111   2HG1  VAL  13          2HG1      VAL  13   9.147   0.701   9.842
  112   3HG1  VAL  13          3HG1      VAL  13   9.537   1.884   8.594
  113   1HG2  VAL  13          1HG2      VAL  13   6.853   2.786  11.774
  114   2HG2  VAL  13          2HG2      VAL  13   7.285   1.121  11.392
  115   3HG2  VAL  13          3HG2      VAL  13   8.470   2.188  12.141
  116    H    PHE  14           H        PHE  14   7.474   4.579   7.783
  117    HA   PHE  14           HA       PHE  14   9.715   4.265   6.130
  118   1HB   PHE  14          1HB       PHE  14   7.413   4.638   5.259
  119   2HB   PHE  14          2HB       PHE  14   7.525   6.332   5.740
  120    HD1  PHE  14           HD1      PHE  14   8.893   3.741   3.467
  121    HD2  PHE  14           HD2      PHE  14   8.855   7.909   4.491
  122    HE1  PHE  14           HE1      PHE  14  10.066   4.273   1.346
  123    HE2  PHE  14           HE2      PHE  14  10.031   8.445   2.368
  124    HZ   PHE  14           HZ       PHE  14  10.635   6.625   0.798
  125    H    HIS  15           H        HIS  15   8.781   6.971   8.155
  126    HA   HIS  15           HA       HIS  15  10.835   8.767   7.115
  127   1HB   HIS  15          1HB       HIS  15   8.764   9.678   8.061
  128   2HB   HIS  15          2HB       HIS  15   9.118   8.915   9.611
  129    HD1  HIS  15           HD1      HIS  15  11.752   9.643  10.457
  130    HD2  HIS  15           HD2      HIS  15   9.582  12.301   8.090
  131    HE1  HIS  15           HE1      HIS  15  12.789  11.928  10.808
  132    H    GLN  16           H        GLN  16  10.525   6.481   9.773
  133    HA   GLN  16           HA       GLN  16  12.659   7.316  11.406
  134   1HB   GLN  16          1HB       GLN  16  11.064   5.460  11.946
  135   2HB   GLN  16          2HB       GLN  16  11.912   4.440  10.785
  136   1HG   GLN  16          1HG       GLN  16  13.394   5.807  13.036
  137   2HG   GLN  16          2HG       GLN  16  12.597   4.254  13.279
  138   1HE2  GLN  16          2HE2      GLN  16  15.588   5.091  13.053
  139   2HE2  GLN  16          1HE2      GLN  16  16.218   3.993  11.923
  140    H    TYR  17           H        TYR  17  12.781   5.179   8.541
  141    HA   TYR  17           HA       TYR  17  15.650   4.833   8.714
  142   1HB   TYR  17          1HB       TYR  17  13.574   4.322   6.581
  143   2HB   TYR  17          2HB       TYR  17  15.290   4.153   6.212
  144    HD1  TYR  17           HD1      TYR  17  12.849   3.170   8.898
  145    HD2  TYR  17           HD2      TYR  17  16.251   2.042   6.527
  146    HE1  TYR  17           HE1      TYR  17  12.844   0.926   9.953
  147    HE2  TYR  17           HE2      TYR  17  16.244  -0.200   7.583
  148    HH   TYR  17           HH       TYR  17  14.060  -1.629   8.847
  149    H    SER  18           H        SER  18  13.531   6.869   6.686
  150    HA   SER  18           HA       SER  18  15.916   8.411   5.786
  151   1HB   SER  18          1HB       SER  18  14.325   9.441   4.185
  152   2HB   SER  18          2HB       SER  18  14.355   7.686   4.046
  153    HG   SER  18           HG       SER  18  12.261   9.135   4.392
  154    H    GLY  19           H        GLY  19  15.722   9.036   8.346
  155   1HA   GLY  19          1HA       GLY  19  14.144  11.589   8.479
  156   2HA   GLY  19          2HA       GLY  19  14.467  10.575   9.892
  157    H    ARG  20           H        ARG  20  17.187  10.078   8.410
  158    HA   ARG  20           HA       ARG  20  18.779  11.982   9.939
  159   1HB   ARG  20          1HB       ARG  20  20.645  11.110   8.498
  160   2HB   ARG  20          2HB       ARG  20  19.759   9.837   9.338
  161   1HG   ARG  20          1HG       ARG  20  18.458   9.359   7.333
  162   2HG   ARG  20          2HG       ARG  20  19.218  10.705   6.483
  163   1HD   ARG  20          1HD       ARG  20  21.455   9.537   6.960
  164   2HD   ARG  20          2HD       ARG  20  20.495   8.125   7.402
  165    HE   ARG  20           HE       ARG  20  19.523   8.854   4.904
  166   1HH1  ARG  20          1HH1      ARG  20  22.660   8.355   6.235
  167   2HH1  ARG  20          2HH1      ARG  20  23.295   7.609   4.806
  168   1HH2  ARG  20          1HH2      ARG  20  20.301   7.786   3.064
  169   2HH2  ARG  20          2HH2      ARG  20  21.959   7.285   3.011
  170    H    GLU  21           H        GLU  21  17.429  12.054   6.674
  171    HA   GLU  21           HA       GLU  21  18.233  14.903   6.632
  172   1HB   GLU  21          1HB       GLU  21  18.925  13.022   4.350
  173   2HB   GLU  21          2HB       GLU  21  19.216  14.761   4.387
  174   1HG   GLU  21          1HG       GLU  21  20.633  14.383   6.451
  175   2HG   GLU  21          2HG       GLU  21  20.487  12.651   6.148
  176    H    GLY  22           H        GLY  22  16.566  12.284   4.839
  177   1HA   GLY  22          1HA       GLY  22  14.611  12.392   3.530
  178   2HA   GLY  22          2HA       GLY  22  14.037  13.464   4.798
  179    H    ASP  23           H        ASP  23  16.852  14.638   3.286
  180    HA   ASP  23           HA       ASP  23  15.748  17.055   2.414
  181   1HB   ASP  23          1HB       ASP  23  18.192  16.584   2.483
  182   2HB   ASP  23          2HB       ASP  23  18.015  15.557   1.059
  183    H    LYS  24           H        LYS  24  16.421  14.222   0.323
  184    HA   LYS  24           HA       LYS  24  14.558  15.303  -1.709
  185   1HB   LYS  24          1HB       LYS  24  15.336  13.408  -3.085
  186   2HB   LYS  24          2HB       LYS  24  16.705  14.313  -2.437
  187   1HG   LYS  24          1HG       LYS  24  16.563  12.567  -0.462
  188   2HG   LYS  24          2HG       LYS  24  15.684  11.594  -1.641
  189   1HD   LYS  24          1HD       LYS  24  18.486  12.717  -1.952
  190   2HD   LYS  24          2HD       LYS  24  18.049  11.022  -1.749
  191   1HE   LYS  24          1HE       LYS  24  18.346  11.194  -4.070
  192   2HE   LYS  24          2HE       LYS  24  16.603  11.393  -3.899
  193   1HZ   LYS  24          1HZ       LYS  24  18.024  13.861  -3.627
  194   2HZ   LYS  24          2HZ       LYS  24  18.300  13.127  -5.134
  195   3HZ   LYS  24          3HZ       LYS  24  16.715  13.472  -4.638
  196    H    HIS  25           H        HIS  25  12.821  13.844  -2.528
  197    HA   HIS  25           HA       HIS  25  11.663  12.135  -0.343
  198   1HB   HIS  25          1HB       HIS  25   9.471  12.623  -1.399
  199   2HB   HIS  25          2HB       HIS  25  10.281  14.106  -0.892
  200    HD1  HIS  25           HD1      HIS  25  11.847  15.191  -2.945
  201    HD2  HIS  25           HD2      HIS  25   8.651  12.743  -4.029
  202    HE1  HIS  25           HE1      HIS  25  11.346  15.701  -5.374
  203    H    LYS  26           H        LYS  26  13.596  11.053  -1.998
  204    HA   LYS  26           HA       LYS  26  11.997   9.174  -3.682
  205   1HB   LYS  26          1HB       LYS  26  14.777  10.054  -4.453
  206   2HB   LYS  26          2HB       LYS  26  13.554   9.270  -5.452
  207   1HG   LYS  26          1HG       LYS  26  12.136  11.311  -5.263
  208   2HG   LYS  26          2HG       LYS  26  13.430  12.096  -4.357
  209   1HD   LYS  26          1HD       LYS  26  14.918  12.012  -6.232
  210   2HD   LYS  26          2HD       LYS  26  13.841  10.932  -7.120
  211   1HE   LYS  26          1HE       LYS  26  13.196  13.789  -6.328
  212   2HE   LYS  26          2HE       LYS  26  13.658  13.258  -7.945
  213   1HZ   LYS  26          1HZ       LYS  26  11.563  11.638  -6.995
  214   2HZ   LYS  26          2HZ       LYS  26  11.117  13.268  -6.814
  215   3HZ   LYS  26          3HZ       LYS  26  11.575  12.674  -8.338
  216    H    LEU  27           H        LEU  27  12.794   7.017  -3.697
  217    HA   LEU  27           HA       LEU  27  14.987   6.412  -1.728
  218   1HB   LEU  27          1HB       LEU  27  12.578   5.855  -1.005
  219   2HB   LEU  27          2HB       LEU  27  12.603   4.633  -2.272
  220    HG   LEU  27           HG       LEU  27  14.840   3.852  -1.156
  221   1HD1  LEU  27          1HD1      LEU  27  13.580   5.529   1.035
  222   2HD1  LEU  27          2HD1      LEU  27  14.721   4.230   1.365
  223   3HD1  LEU  27          3HD1      LEU  27  15.228   5.623   0.417
  224   1HD2  LEU  27          1HD2      LEU  27  12.137   3.457   0.165
  225   2HD2  LEU  27          2HD2      LEU  27  12.809   2.498  -1.154
  226   3HD2  LEU  27          3HD2      LEU  27  13.547   2.436   0.446
  227    H    LYS  28           H        LYS  28  16.470   4.828  -2.405
  228    HA   LYS  28           HA       LYS  28  16.322   4.139  -5.281
  229   1HB   LYS  28          1HB       LYS  28  18.424   5.066  -4.109
  230   2HB   LYS  28          2HB       LYS  28  18.592   3.460  -3.400
  231   1HG   LYS  28          1HG       LYS  28  18.691   2.444  -5.614
  232   2HG   LYS  28          2HG       LYS  28  18.388   4.006  -6.376
  233   1HD   LYS  28          1HD       LYS  28  20.496   4.834  -5.187
  234   2HD   LYS  28          2HD       LYS  28  20.836   3.141  -4.827
  235   1HE   LYS  28          1HE       LYS  28  20.377   4.251  -7.612
  236   2HE   LYS  28          2HE       LYS  28  21.961   3.912  -6.915
  237   1HZ   LYS  28          1HZ       LYS  28  21.306   1.601  -6.646
  238   2HZ   LYS  28          2HZ       LYS  28  19.786   1.932  -7.330
  239   3HZ   LYS  28          3HZ       LYS  28  21.194   2.073  -8.271
  240    H    LYS  29           H        LYS  29  16.679   1.902  -5.984
  241    HA   LYS  29           HA       LYS  29  15.060  -0.018  -4.640
  242   1HB   LYS  29          1HB       LYS  29  16.315  -1.647  -6.200
  243   2HB   LYS  29          2HB       LYS  29  15.374  -0.358  -6.945
  244   1HG   LYS  29          1HG       LYS  29  17.247   0.795  -7.678
  245   2HG   LYS  29          2HG       LYS  29  18.243   0.258  -6.334
  246   1HD   LYS  29          1HD       LYS  29  18.333  -2.017  -7.328
  247   2HD   LYS  29          2HD       LYS  29  17.410  -1.429  -8.710
  248   1HE   LYS  29          1HE       LYS  29  20.124  -0.417  -7.812
  249   2HE   LYS  29          2HE       LYS  29  19.804  -1.407  -9.236
  250   1HZ   LYS  29          1HZ       LYS  29  18.259   0.435  -9.944
  251   2HZ   LYS  29          2HZ       LYS  29  18.968   1.386  -8.728
  252   3HZ   LYS  29          3HZ       LYS  29  19.919   0.790 -10.000
  253    H    SER  30           H        SER  30  18.582   0.451  -4.644
  254    HA   SER  30           HA       SER  30  19.344  -1.892  -3.278
  255   1HB   SER  30          1HB       SER  30  20.568   0.872  -3.131
  256   2HB   SER  30          2HB       SER  30  21.351  -0.608  -2.586
  257    HG   SER  30           HG       SER  30  20.295  -0.396  -5.191
  258    H    GLU  31           H        GLU  31  18.255   1.226  -1.949
  259    HA   GLU  31           HA       GLU  31  18.697   0.271   0.773
  260   1HB   GLU  31          1HB       GLU  31  17.301   2.760  -0.274
  261   2HB   GLU  31          2HB       GLU  31  17.504   2.414   1.443
  262   1HG   GLU  31          1HG       GLU  31  19.807   2.552  -0.521
  263   2HG   GLU  31          2HG       GLU  31  19.291   3.911   0.478
  264    H    LEU  32           H        LEU  32  16.029   0.547  -1.485
  265    HA   LEU  32           HA       LEU  32  13.892  -0.028   0.335
  266   1HB   LEU  32          1HB       LEU  32  13.877   0.675  -2.229
  267   2HB   LEU  32          2HB       LEU  32  13.893  -1.063  -2.504
  268    HG   LEU  32           HG       LEU  32  11.866   0.367  -0.752
  269   1HD1  LEU  32          1HD1      LEU  32  11.688   1.043  -3.128
  270   2HD1  LEU  32          2HD1      LEU  32  11.590  -0.655  -3.595
  271   3HD1  LEU  32          3HD1      LEU  32  10.306   0.068  -2.626
  272   1HD2  LEU  32          1HD2      LEU  32  12.285  -2.490  -1.633
  273   2HD2  LEU  32          2HD2      LEU  32  11.843  -1.865  -0.045
  274   3HD2  LEU  32          3HD2      LEU  32  10.648  -1.910  -1.335
  275    H    LYS  33           H        LYS  33  16.009  -2.205  -1.589
  276    HA   LYS  33           HA       LYS  33  14.782  -4.609  -0.896
  277   1HB   LYS  33          1HB       LYS  33  17.712  -3.935  -1.247
  278   2HB   LYS  33          2HB       LYS  33  17.149  -5.587  -0.994
  279   1HG   LYS  33          1HG       LYS  33  15.769  -5.478  -2.991
  280   2HG   LYS  33          2HG       LYS  33  16.157  -3.772  -3.209
  281   1HD   LYS  33          1HD       LYS  33  18.529  -4.333  -3.529
  282   2HD   LYS  33          2HD       LYS  33  18.167  -6.041  -3.279
  283   1HE   LYS  33          1HE       LYS  33  18.238  -5.737  -5.646
  284   2HE   LYS  33          2HE       LYS  33  16.528  -5.838  -5.228
  285   1HZ   LYS  33          1HZ       LYS  33  16.719  -3.292  -5.024
  286   2HZ   LYS  33          2HZ       LYS  33  18.118  -3.473  -5.970
  287   3HZ   LYS  33          3HZ       LYS  33  16.617  -3.984  -6.572
  288    H    GLU  34           H        GLU  34  17.480  -3.050   0.853
  289    HA   GLU  34           HA       GLU  34  17.621  -4.759   3.047
  290   1HB   GLU  34          1HB       GLU  34  19.058  -2.695   2.608
  291   2HB   GLU  34          2HB       GLU  34  17.768  -1.748   3.349
  292   1HG   GLU  34          1HG       GLU  34  19.304  -2.215   5.112
  293   2HG   GLU  34          2HG       GLU  34  17.957  -3.327   5.354
  294    H    LEU  35           H        LEU  35  15.189  -2.229   2.482
  295    HA   LEU  35           HA       LEU  35  13.992  -2.434   5.114
  296   1HB   LEU  35          1HB       LEU  35  13.130  -1.312   2.461
  297   2HB   LEU  35          2HB       LEU  35  11.901  -1.558   3.695
  298    HG   LEU  35           HG       LEU  35  14.454  -0.124   4.426
  299   1HD1  LEU  35          1HD1      LEU  35  12.072   1.067   2.979
  300   2HD1  LEU  35          2HD1      LEU  35  13.273   2.025   3.845
  301   3HD1  LEU  35          3HD1      LEU  35  13.752   1.069   2.443
  302   1HD2  LEU  35          1HD2      LEU  35  12.771  -0.771   6.163
  303   2HD2  LEU  35          2HD2      LEU  35  12.972   0.976   6.038
  304   3HD2  LEU  35          3HD2      LEU  35  11.566   0.196   5.315
  305    H    ILE  36           H        ILE  36  13.387  -4.164   2.047
  306    HA   ILE  36           HA       ILE  36  11.081  -5.618   2.907
  307    HB   ILE  36           HB       ILE  36  13.283  -6.541   1.043
  308   1HG1  ILE  36          1HG1      ILE  36  10.832  -4.814   0.573
  309   2HG1  ILE  36          2HG1      ILE  36  12.514  -4.333   0.366
  310   1HG2  ILE  36          1HG2      ILE  36  11.525  -8.219   1.819
  311   2HG2  ILE  36          2HG2      ILE  36  10.322  -7.195   1.039
  312   3HG2  ILE  36          3HG2      ILE  36  11.589  -7.956   0.080
  313   1HD1  ILE  36          1HD1      ILE  36  12.712  -6.191  -1.360
  314   2HD1  ILE  36          2HD1      ILE  36  10.957  -6.345  -1.271
  315   3HD1  ILE  36          3HD1      ILE  36  11.682  -4.836  -1.821
  316    H    ASN  37           H        ASN  37  14.549  -6.165   3.371
  317    HA   ASN  37           HA       ASN  37  14.347  -8.836   4.352
  318   1HB   ASN  37          1HB       ASN  37  16.466  -7.908   3.598
  319   2HB   ASN  37          2HB       ASN  37  16.435  -6.713   4.895
  320   1HD2  ASN  37          2HD2      ASN  37  17.634  -9.773   4.088
  321   2HD2  ASN  37          1HD2      ASN  37  17.957 -10.338   5.655
  322    H    ASN  38           H        ASN  38  14.050  -5.714   6.020
  323    HA   ASN  38           HA       ASN  38  13.749  -7.169   8.629
  324   1HB   ASN  38          1HB       ASN  38  15.477  -5.441   8.607
  325   2HB   ASN  38          2HB       ASN  38  14.304  -4.250   8.044
  326   1HD2  ASN  38          2HD2      ASN  38  12.500  -3.698   9.564
  327   2HD2  ASN  38          1HD2      ASN  38  12.720  -3.910  11.234
  328    H    GLU  39           H        GLU  39  11.949  -5.347   6.275
  329    HA   GLU  39           HA       GLU  39   9.806  -4.731   8.251
  330   1HB   GLU  39          1HB       GLU  39  10.035  -4.065   5.302
  331   2HB   GLU  39          2HB       GLU  39   8.778  -3.486   6.394
  332   1HG   GLU  39          1HG       GLU  39  11.742  -2.984   6.782
  333   2HG   GLU  39          2HG       GLU  39  10.621  -1.826   6.068
  334    H    LEU  40           H        LEU  40  10.478  -6.905   5.572
  335    HA   LEU  40           HA       LEU  40   7.720  -8.074   5.867
  336   1HB   LEU  40          1HB       LEU  40   9.545  -7.695   3.510
  337   2HB   LEU  40          2HB       LEU  40   8.489  -9.104   3.518
  338    HG   LEU  40           HG       LEU  40   6.520  -7.731   3.690
  339   1HD1  LEU  40          1HD1      LEU  40   8.506  -5.554   4.315
  340   2HD1  LEU  40          2HD1      LEU  40   6.949  -5.132   3.603
  341   3HD1  LEU  40          3HD1      LEU  40   7.009  -5.972   5.148
  342   1HD2  LEU  40          1HD2      LEU  40   7.793  -7.928   1.451
  343   2HD2  LEU  40          2HD2      LEU  40   6.580  -6.654   1.574
  344   3HD2  LEU  40          3HD2      LEU  40   8.290  -6.259   1.731
  345    H    SER  41           H        SER  41  10.140  -8.606   7.507
  346    HA   SER  41           HA       SER  41  11.225 -11.159   6.693
  347   1HB   SER  41          1HB       SER  41  12.579  -9.891   8.175
  348   2HB   SER  41          2HB       SER  41  11.243  -9.615   9.288
  349    HG   SER  41           HG       SER  41  12.972 -11.713   9.103
  350    H    HIS  42           H        HIS  42   8.366 -10.181   8.460
  351    HA   HIS  42           HA       HIS  42   7.935 -12.740   9.755
  352   1HB   HIS  42          1HB       HIS  42   6.160 -10.359   9.183
  353   2HB   HIS  42          2HB       HIS  42   5.534 -11.821   9.946
  354    HD1  HIS  42           HD1      HIS  42   8.985 -11.330  10.912
  355    HD2  HIS  42           HD2      HIS  42   5.314  -9.870  12.240
  356    HE1  HIS  42           HE1      HIS  42   9.382 -10.402  13.234
  357    H    PHE  43           H        PHE  43   6.789 -11.253   6.732
  358    HA   PHE  43           HA       PHE  43   5.090 -13.497   6.034
  359   1HB   PHE  43          1HB       PHE  43   6.285 -11.308   4.304
  360   2HB   PHE  43          2HB       PHE  43   5.023 -12.428   3.792
  361    HD1  PHE  43           HD1      PHE  43   2.768 -12.349   4.828
  362    HD2  PHE  43           HD2      PHE  43   5.809  -9.477   5.808
  363    HE1  PHE  43           HE1      PHE  43   1.049 -10.871   5.832
  364    HE2  PHE  43           HE2      PHE  43   4.089  -8.000   6.813
  365    HZ   PHE  43           HZ       PHE  43   1.709  -8.697   6.825
  366    H    LEU  44           H        LEU  44   8.472 -12.890   5.857
  367    HA   LEU  44           HA       LEU  44   9.372 -14.258   3.626
  368   1HB   LEU  44          1HB       LEU  44  10.914 -13.217   5.197
  369   2HB   LEU  44          2HB       LEU  44  10.470 -14.372   6.450
  370    HG   LEU  44           HG       LEU  44  11.439 -16.208   5.177
  371   1HD1  LEU  44          1HD1      LEU  44  11.687 -14.095   3.039
  372   2HD1  LEU  44          2HD1      LEU  44  12.775 -15.484   3.049
  373   3HD1  LEU  44          3HD1      LEU  44  11.037 -15.730   2.915
  374   1HD2  LEU  44          1HD2      LEU  44  13.186 -13.749   5.424
  375   2HD2  LEU  44          2HD2      LEU  44  13.017 -15.074   6.575
  376   3HD2  LEU  44          3HD2      LEU  44  13.830 -15.344   5.034
  377    H    GLU  45           H        GLU  45   8.053 -15.665   6.584
  378    HA   GLU  45           HA       GLU  45   8.693 -18.396   5.738
  379   1HB   GLU  45          1HB       GLU  45   8.512 -17.526   8.161
  380   2HB   GLU  45          2HB       GLU  45   6.767 -17.636   7.937
  381   1HG   GLU  45          1HG       GLU  45   7.404 -19.725   8.886
  382   2HG   GLU  45          2HG       GLU  45   7.172 -20.050   7.168
  383    H    GLU  46           H        GLU  46   5.917 -16.243   5.589
  384    HA   GLU  46           HA       GLU  46   4.140 -18.437   4.693
  385   1HB   GLU  46          1HB       GLU  46   3.464 -15.495   4.804
  386   2HB   GLU  46          2HB       GLU  46   2.366 -16.874   4.890
  387   1HG   GLU  46          1HG       GLU  46   4.426 -16.086   6.971
  388   2HG   GLU  46          2HG       GLU  46   2.674 -15.953   7.130
  389    H    ILE  47           H        ILE  47   5.940 -18.470   2.774
  390    HA   ILE  47           HA       ILE  47   4.726 -16.917   0.501
  391    HB   ILE  47           HB       ILE  47   7.645 -17.610   0.954
  392   1HG1  ILE  47          1HG1      ILE  47   6.400 -14.888   0.503
  393   2HG1  ILE  47          2HG1      ILE  47   6.563 -15.577   2.118
  394   1HG2  ILE  47          1HG2      ILE  47   6.171 -16.487  -1.442
  395   2HG2  ILE  47          2HG2      ILE  47   7.911 -16.292  -1.220
  396   3HG2  ILE  47          3HG2      ILE  47   7.219 -17.906  -1.383
  397   1HD1  ILE  47          1HD1      ILE  47   8.872 -15.263   0.184
  398   2HD1  ILE  47          2HD1      ILE  47   8.488 -14.102   1.456
  399   3HD1  ILE  47          3HD1      ILE  47   8.961 -15.748   1.874
  400    H    LYS  48           H        LYS  48   3.702 -18.365  -0.804
  401    HA   LYS  48           HA       LYS  48   4.693 -21.172  -0.884
  402   1HB   LYS  48          1HB       LYS  48   2.249 -20.659  -0.457
  403   2HB   LYS  48          2HB       LYS  48   2.158 -20.047  -2.108
  404   1HG   LYS  48          1HG       LYS  48   3.060 -22.288  -2.880
  405   2HG   LYS  48          2HG       LYS  48   2.832 -22.864  -1.228
  406   1HD   LYS  48          1HD       LYS  48   0.437 -22.288  -1.351
  407   2HD   LYS  48          2HD       LYS  48   0.660 -21.714  -3.004
  408   1HE   LYS  48          1HE       LYS  48   1.209 -24.543  -2.058
  409   2HE   LYS  48          2HE       LYS  48  -0.228 -24.033  -2.944
  410   1HZ   LYS  48          1HZ       LYS  48   2.549 -23.703  -3.940
  411   2HZ   LYS  48          2HZ       LYS  48   1.531 -24.995  -4.365
  412   3HZ   LYS  48          3HZ       LYS  48   1.113 -23.409  -4.799
  413    H    GLU  49           H        GLU  49   3.760 -18.515  -3.088
  414    HA   GLU  49           HA       GLU  49   4.851 -19.933  -5.413
  415   1HB   GLU  49          1HB       GLU  49   4.079 -17.013  -5.311
  416   2HB   GLU  49          2HB       GLU  49   4.055 -18.104  -6.697
  417   1HG   GLU  49          1HG       GLU  49   2.252 -18.266  -4.264
  418   2HG   GLU  49          2HG       GLU  49   1.774 -17.758  -5.884
  419    H    GLN  50           H        GLN  50   6.987 -20.021  -4.016
  420    HA   GLN  50           HA       GLN  50   8.654 -17.898  -3.471
  421   1HB   GLN  50          1HB       GLN  50   9.193 -20.314  -3.128
  422   2HB   GLN  50          2HB       GLN  50   9.542 -20.448  -4.850
  423   1HG   GLN  50          1HG       GLN  50  10.918 -18.368  -3.144
  424   2HG   GLN  50          2HG       GLN  50  11.531 -20.018  -3.239
  425   1HE2  GLN  50          2HE2      GLN  50  10.937 -20.554  -6.000
  426   2HE2  GLN  50          1HE2      GLN  50  11.912 -19.547  -6.956
  427    H    GLU  51           H        GLU  51   7.660 -19.001  -6.635
  428    HA   GLU  51           HA       GLU  51   9.781 -17.609  -8.071
  429   1HB   GLU  51          1HB       GLU  51   8.355 -18.062 -10.090
  430   2HB   GLU  51          2HB       GLU  51   8.705 -19.514  -9.152
  431   1HG   GLU  51          1HG       GLU  51   6.528 -19.448  -8.106
  432   2HG   GLU  51          2HG       GLU  51   6.182 -17.871  -8.817
  433    H    VAL  52           H        VAL  52   6.735 -16.619  -6.715
  434    HA   VAL  52           HA       VAL  52   6.490 -14.237  -8.420
  435    HB   VAL  52           HB       VAL  52   5.224 -15.020  -5.773
  436   1HG1  VAL  52          1HG1      VAL  52   4.894 -12.557  -7.499
  437   2HG1  VAL  52          2HG1      VAL  52   3.659 -13.076  -6.352
  438   3HG1  VAL  52          3HG1      VAL  52   5.267 -12.633  -5.777
  439   1HG2  VAL  52          1HG2      VAL  52   4.610 -16.224  -7.963
  440   2HG2  VAL  52          2HG2      VAL  52   3.280 -15.510  -7.052
  441   3HG2  VAL  52          3HG2      VAL  52   3.914 -14.688  -8.478
  442    H    VAL  53           H        VAL  53   7.586 -14.881  -5.051
  443    HA   VAL  53           HA       VAL  53   8.418 -12.180  -4.596
  444    HB   VAL  53           HB       VAL  53   9.382 -14.789  -3.381
  445   1HG1  VAL  53          1HG1      VAL  53   9.911 -11.899  -2.655
  446   2HG1  VAL  53          2HG1      VAL  53  10.121 -13.221  -1.508
  447   3HG1  VAL  53          3HG1      VAL  53  11.094 -13.165  -2.977
  448   1HG2  VAL  53          1HG2      VAL  53   7.301 -12.728  -2.611
  449   2HG2  VAL  53          2HG2      VAL  53   7.063 -14.452  -2.890
  450   3HG2  VAL  53          3HG2      VAL  53   7.939 -13.901  -1.463
  451    H    ASP  54           H        ASP  54   9.942 -14.950  -6.128
  452    HA   ASP  54           HA       ASP  54  12.625 -14.009  -6.195
  453   1HB   ASP  54          1HB       ASP  54  11.877 -16.311  -6.846
  454   2HB   ASP  54          2HB       ASP  54  11.213 -15.630  -8.331
  455    H    LYS  55           H        LYS  55   9.948 -13.483  -8.522
  456    HA   LYS  55           HA       LYS  55  11.573 -11.927 -10.314
  457   1HB   LYS  55          1HB       LYS  55   8.575 -12.104  -9.918
  458   2HB   LYS  55          2HB       LYS  55   9.308 -11.098 -11.168
  459   1HG   LYS  55          1HG       LYS  55  10.428 -13.068 -12.122
  460   2HG   LYS  55          2HG       LYS  55   9.734 -14.085 -10.859
  461   1HD   LYS  55          1HD       LYS  55   7.488 -13.653 -11.654
  462   2HD   LYS  55          2HD       LYS  55   8.079 -12.451 -12.802
  463   1HE   LYS  55          1HE       LYS  55   9.090 -14.082 -14.176
  464   2HE   LYS  55          2HE       LYS  55   9.068 -15.302 -12.901
  465   1HZ   LYS  55          1HZ       LYS  55   6.587 -15.171 -13.021
  466   2HZ   LYS  55          2HZ       LYS  55   6.761 -14.235 -14.425
  467   3HZ   LYS  55          3HZ       LYS  55   7.339 -15.833 -14.394
  468    H    VAL  56           H        VAL  56   9.901 -11.099  -7.349
  469    HA   VAL  56           HA       VAL  56   9.818  -8.237  -7.745
  470    HB   VAL  56           HB       VAL  56  10.043  -9.924  -5.237
  471   1HG1  VAL  56          1HG1      VAL  56   9.648  -6.958  -5.668
  472   2HG1  VAL  56          2HG1      VAL  56   9.131  -7.764  -4.186
  473   3HG1  VAL  56          3HG1      VAL  56  10.836  -7.760  -4.640
  474   1HG2  VAL  56          1HG2      VAL  56   7.979 -10.259  -6.557
  475   2HG2  VAL  56          2HG2      VAL  56   7.632  -9.420  -5.046
  476   3HG2  VAL  56          3HG2      VAL  56   7.701  -8.517  -6.559
  477    H    MET  57           H        MET  57  12.153 -10.278  -5.942
  478    HA   MET  57           HA       MET  57  14.042  -8.276  -5.415
  479   1HB   MET  57          1HB       MET  57  14.200 -11.253  -5.787
  480   2HB   MET  57          2HB       MET  57  15.708 -10.349  -5.664
  481   1HG   MET  57          1HG       MET  57  14.987 -11.138  -3.446
  482   2HG   MET  57          2HG       MET  57  14.950  -9.377  -3.521
  483   1HE   MET  57          1HE       MET  57  13.820 -10.225  -1.320
  484   2HE   MET  57          2HE       MET  57  13.012  -8.705  -1.694
  485   3HE   MET  57          3HE       MET  57  12.063 -10.093  -1.170
  486    H    GLU  58           H        GLU  58  13.399  -9.929  -8.448
  487    HA   GLU  58           HA       GLU  58  15.851  -8.821  -9.686
  488   1HB   GLU  58          1HB       GLU  58  13.554 -10.347 -10.968
  489   2HB   GLU  58          2HB       GLU  58  15.105  -9.974 -11.721
  490   1HG   GLU  58          1HG       GLU  58  16.280 -11.346 -10.089
  491   2HG   GLU  58          2HG       GLU  58  14.779 -11.640  -9.209
  492    H    THR  59           H        THR  59  12.376  -8.148  -9.627
  493    HA   THR  59           HA       THR  59  12.577  -6.158 -11.734
  494    HB   THR  59           HB       THR  59  10.505  -6.072  -9.534
  495    HG1  THR  59           HG1      THR  59  10.615  -7.832 -11.754
  496   1HG2  THR  59          1HG2      THR  59  10.635  -4.339 -11.382
  497   2HG2  THR  59          2HG2      THR  59  10.252  -5.633 -12.517
  498   3HG2  THR  59          3HG2      THR  59   9.093  -5.188 -11.265
  499    H    LEU  60           H        LEU  60  12.788  -6.002  -8.156
  500    HA   LEU  60           HA       LEU  60  13.132  -3.136  -8.049
  501   1HB   LEU  60          1HB       LEU  60  14.269  -5.290  -6.241
  502   2HB   LEU  60          2HB       LEU  60  14.127  -3.577  -5.854
  503    HG   LEU  60           HG       LEU  60  11.780  -5.387  -6.500
  504   1HD1  LEU  60          1HD1      LEU  60  12.885  -6.021  -4.385
  505   2HD1  LEU  60          2HD1      LEU  60  12.778  -4.350  -3.830
  506   3HD1  LEU  60          3HD1      LEU  60  11.307  -5.291  -4.084
  507   1HD2  LEU  60          1HD2      LEU  60  12.073  -2.485  -5.708
  508   2HD2  LEU  60          2HD2      LEU  60  11.077  -3.190  -6.981
  509   3HD2  LEU  60          3HD2      LEU  60  10.607  -3.372  -5.294
  510    H    ASP  61           H        ASP  61  15.569  -5.767  -7.947
  511    HA   ASP  61           HA       ASP  61  17.852  -4.153  -8.132
  512   1HB   ASP  61          1HB       ASP  61  17.853  -6.647  -7.858
  513   2HB   ASP  61          2HB       ASP  61  17.450  -6.794  -9.570
  514    H    GLU  62           H        GLU  62  15.405  -4.764 -10.497
  515    HA   GLU  62           HA       GLU  62  17.065  -3.542 -12.664
  516   1HB   GLU  62          1HB       GLU  62  14.459  -5.031 -12.663
  517   2HB   GLU  62          2HB       GLU  62  15.140  -4.277 -14.098
  518   1HG   GLU  62          1HG       GLU  62  16.611  -6.342 -12.440
  519   2HG   GLU  62          2HG       GLU  62  15.681  -6.743 -13.883
  520    H    ASP  63           H        ASP  63  16.179  -1.962 -10.635
  521    HA   ASP  63           HA       ASP  63  13.820  -0.510 -10.678
  522   1HB   ASP  63          1HB       ASP  63  15.671   0.035  -9.219
  523   2HB   ASP  63          2HB       ASP  63  16.601   0.639 -10.589
  524    H    GLY  64           H        GLY  64  16.533  -0.255 -12.955
  525   1HA   GLY  64          1HA       GLY  64  16.735   0.801 -15.018
  526   2HA   GLY  64          2HA       GLY  64  15.021   0.405 -15.202
  527    H    ASP  65           H        ASP  65  14.886   2.293 -12.554
  528    HA   ASP  65           HA       ASP  65  14.548   4.765 -14.182
  529   1HB   ASP  65          1HB       ASP  65  13.374   4.136 -11.463
  530   2HB   ASP  65          2HB       ASP  65  12.943   5.485 -12.514
  531    H    GLY  66           H        GLY  66  16.754   3.534 -11.781
  532   1HA   GLY  66          1HA       GLY  66  18.555   4.672 -10.823
  533   2HA   GLY  66          2HA       GLY  66  17.930   6.159 -11.534
  534    H    GLU  67           H        GLU  67  15.249   5.792 -10.278
  535    HA   GLU  67           HA       GLU  67  15.864   5.908  -7.375
  536   1HB   GLU  67          1HB       GLU  67  14.745   8.217  -8.990
  537   2HB   GLU  67          2HB       GLU  67  14.516   8.100  -7.248
  538   1HG   GLU  67          1HG       GLU  67  17.224   8.082  -8.617
  539   2HG   GLU  67          2HG       GLU  67  16.485   9.502  -7.887
  540    H    CYS  68           H        CYS  68  14.195   5.004  -6.201
  541    HA   CYS  68           HA       CYS  68  11.637   4.450  -7.652
  542   1HB   CYS  68          1HB       CYS  68  12.600   3.196  -5.067
  543   2HB   CYS  68          2HB       CYS  68  11.315   2.622  -6.129
  544    HG   CYS  68           HG       CYS  68  14.258   2.022  -6.480
  545    H    ASP  69           H        ASP  69   9.860   5.594  -7.024
  546    HA   ASP  69           HA       ASP  69  10.069   7.452  -4.769
  547   1HB   ASP  69          1HB       ASP  69   8.921   7.918  -7.012
  548   2HB   ASP  69          2HB       ASP  69   7.601   6.907  -6.424
  549    H    PHE  70           H        PHE  70   7.683   7.584  -3.595
  550    HA   PHE  70           HA       PHE  70   7.615   5.224  -1.886
  551   1HB   PHE  70          1HB       PHE  70   7.192   7.653  -1.169
  552   2HB   PHE  70          2HB       PHE  70   5.638   7.530  -1.984
  553    HD1  PHE  70           HD1      PHE  70   4.075   5.576  -1.267
  554    HD2  PHE  70           HD2      PHE  70   7.413   6.951   1.062
  555    HE1  PHE  70           HE1      PHE  70   3.083   4.556   0.761
  556    HE2  PHE  70           HE2      PHE  70   6.415   5.939   3.092
  557    HZ   PHE  70           HZ       PHE  70   4.252   4.735   2.941
  558    H    GLN  71           H        GLN  71   5.805   6.381  -4.643
  559    HA   GLN  71           HA       GLN  71   3.480   4.698  -4.336
  560   1HB   GLN  71          1HB       GLN  71   4.845   5.892  -6.761
  561   2HB   GLN  71          2HB       GLN  71   3.344   4.970  -6.857
  562   1HG   GLN  71          1HG       GLN  71   2.295   6.552  -5.252
  563   2HG   GLN  71          2HG       GLN  71   3.785   7.496  -5.238
  564   1HE2  GLN  71          2HE2      GLN  71   2.927   6.007  -8.274
  565   2HE2  GLN  71          1HE2      GLN  71   2.376   7.418  -9.040
  566    H    GLU  72           H        GLU  72   6.710   4.136  -5.680
  567    HA   GLU  72           HA       GLU  72   6.023   1.525  -6.761
  568   1HB   GLU  72          1HB       GLU  72   8.755   2.640  -6.042
  569   2HB   GLU  72          2HB       GLU  72   8.436   1.251  -7.082
  570   1HG   GLU  72          1HG       GLU  72   7.351   4.016  -7.663
  571   2HG   GLU  72          2HG       GLU  72   8.890   3.438  -8.303
  572    H    PHE  73           H        PHE  73   6.880   2.686  -3.622
  573    HA   PHE  73           HA       PHE  73   7.709   0.055  -2.559
  574   1HB   PHE  73          1HB       PHE  73   8.501   2.138  -1.471
  575   2HB   PHE  73          2HB       PHE  73   6.830   2.614  -1.168
  576    HD1  PHE  73           HD1      PHE  73   9.168  -0.261  -0.585
  577    HD2  PHE  73           HD2      PHE  73   5.849   2.035   0.884
  578    HE1  PHE  73           HE1      PHE  73   9.190  -1.576   1.517
  579    HE2  PHE  73           HE2      PHE  73   5.870   0.720   2.986
  580    HZ   PHE  73           HZ       PHE  73   7.541  -1.085   3.303
  581    H    MET  74           H        MET  74   4.629   1.853  -2.634
  582    HA   MET  74           HA       MET  74   3.353  -0.197  -1.020
  583   1HB   MET  74          1HB       MET  74   2.018   1.659  -3.011
  584   2HB   MET  74          2HB       MET  74   1.253   0.837  -1.653
  585   1HG   MET  74          1HG       MET  74   3.334   3.037  -1.524
  586   2HG   MET  74          2HG       MET  74   1.658   3.127  -0.989
  587   1HE   MET  74          1HE       MET  74   0.655   1.452   0.525
  588   2HE   MET  74          2HE       MET  74   1.588  -0.045   0.518
  589   3HE   MET  74          3HE       MET  74   1.408   0.867   2.015
  590    H    ALA  75           H        ALA  75   3.242   0.366  -4.619
  591    HA   ALA  75           HA       ALA  75   1.769  -1.961  -5.223
  592   1HB   ALA  75          1HB       ALA  75   3.932  -0.496  -6.743
  593   2HB   ALA  75          2HB       ALA  75   3.015  -1.836  -7.431
  594   3HB   ALA  75          3HB       ALA  75   2.186  -0.356  -6.948
  595    H    PHE  76           H        PHE  76   5.357  -1.690  -5.128
  596    HA   PHE  76           HA       PHE  76   5.726  -4.480  -5.665
  597   1HB   PHE  76          1HB       PHE  76   7.465  -2.319  -4.500
  598   2HB   PHE  76          2HB       PHE  76   8.006  -3.991  -4.368
  599    HD1  PHE  76           HD1      PHE  76   7.569  -5.382  -6.698
  600    HD2  PHE  76           HD2      PHE  76   8.285  -1.157  -6.367
  601    HE1  PHE  76           HE1      PHE  76   8.340  -5.322  -9.048
  602    HE2  PHE  76           HE2      PHE  76   9.057  -1.102  -8.714
  603    HZ   PHE  76           HZ       PHE  76   9.086  -3.182 -10.058
  604    H    VAL  77           H        VAL  77   5.187  -2.714  -2.675
  605    HA   VAL  77           HA       VAL  77   5.788  -4.898  -0.891
  606    HB   VAL  77           HB       VAL  77   4.150  -2.370  -0.649
  607   1HG1  VAL  77          1HG1      VAL  77   4.415  -4.615   1.360
  608   2HG1  VAL  77          2HG1      VAL  77   4.061  -2.957   1.848
  609   3HG1  VAL  77          3HG1      VAL  77   2.942  -3.824   0.796
  610   1HG2  VAL  77          1HG2      VAL  77   6.778  -2.573  -0.585
  611   2HG2  VAL  77          2HG2      VAL  77   5.957  -1.569   0.608
  612   3HG2  VAL  77          3HG2      VAL  77   6.508  -3.186   1.045
  613    H    SER  78           H        SER  78   2.902  -3.965  -2.704
  614    HA   SER  78           HA       SER  78   1.104  -5.774  -1.353
  615   1HB   SER  78          1HB       SER  78   0.480  -3.789  -2.843
  616   2HB   SER  78          2HB       SER  78   0.844  -4.832  -4.213
  617    HG   SER  78           HG       SER  78  -0.803  -5.828  -2.188
  618    H    MET  79           H        MET  79   2.831  -6.026  -4.492
  619    HA   MET  79           HA       MET  79   1.958  -8.554  -5.268
  620   1HB   MET  79          1HB       MET  79   4.674  -7.263  -5.572
  621   2HB   MET  79          2HB       MET  79   4.233  -8.775  -6.368
  622   1HG   MET  79          1HG       MET  79   2.399  -7.688  -7.534
  623   2HG   MET  79          2HG       MET  79   2.676  -6.189  -6.647
  624   1HE   MET  79          1HE       MET  79   3.242  -8.178  -9.672
  625   2HE   MET  79          2HE       MET  79   4.908  -7.915 -10.206
  626   3HE   MET  79          3HE       MET  79   4.581  -8.892  -8.777
  627    H    VAL  80           H        VAL  80   4.508  -7.803  -2.901
  628    HA   VAL  80           HA       VAL  80   5.284 -10.585  -2.603
  629    HB   VAL  80           HB       VAL  80   5.715  -8.246  -0.716
  630   1HG1  VAL  80          1HG1      VAL  80   6.856 -11.043  -0.873
  631   2HG1  VAL  80          2HG1      VAL  80   7.693  -9.740  -0.030
  632   3HG1  VAL  80          3HG1      VAL  80   6.094 -10.254   0.508
  633   1HG2  VAL  80          1HG2      VAL  80   6.628  -8.060  -3.100
  634   2HG2  VAL  80          2HG2      VAL  80   7.822  -7.934  -1.808
  635   3HG2  VAL  80          3HG2      VAL  80   7.654  -9.440  -2.709
  636    H    THR  81           H        THR  81   3.277  -8.359  -0.635
  637    HA   THR  81           HA       THR  81   2.576 -10.350   1.318
  638    HB   THR  81           HB       THR  81   0.656  -8.715   1.771
  639    HG1  THR  81           HG1      THR  81   0.315  -7.388   0.202
  640   1HG2  THR  81          1HG2      THR  81   2.859  -8.669   2.938
  641   2HG2  THR  81          2HG2      THR  81   3.457  -7.570   1.695
  642   3HG2  THR  81          3HG2      THR  81   2.148  -7.064   2.763
  643    H    THR  82           H        THR  82   1.054  -9.232  -1.689
  644    HA   THR  82           HA       THR  82  -1.312 -10.867  -1.389
  645    HB   THR  82           HB       THR  82  -1.611 -10.392  -3.840
  646    HG1  THR  82           HG1      THR  82  -0.016  -9.570  -4.935
  647   1HG2  THR  82          1HG2      THR  82  -0.988  -8.148  -1.917
  648   2HG2  THR  82          2HG2      THR  82  -1.666  -7.855  -3.519
  649   3HG2  THR  82          3HG2      THR  82  -2.567  -8.809  -2.340
  650    H    ALA  83           H        ALA  83   1.934 -11.487  -2.471
  651    HA   ALA  83           HA       ALA  83   1.440 -13.739  -4.162
  652   1HB   ALA  83          1HB       ALA  83   3.795 -13.156  -2.336
  653   2HB   ALA  83          2HB       ALA  83   3.776 -14.400  -3.586
  654   3HB   ALA  83          3HB       ALA  83   3.657 -12.698  -4.033
  655    H    CYS  84           H        CYS  84   1.564 -13.350  -0.674
  656    HA   CYS  84           HA       CYS  84   1.553 -16.205  -0.106
  657   1HB   CYS  84          1HB       CYS  84   0.612 -14.037   1.778
  658   2HB   CYS  84          2HB       CYS  84   1.381 -15.575   2.173
  659    HG   CYS  84           HG       CYS  84   3.265 -13.807   2.321
  660    H    HIS  85           H        HIS  85  -0.256 -16.830  -1.522
  661    HA   HIS  85           HA       HIS  85  -2.864 -15.861  -1.502
  662   1HB   HIS  85          1HB       HIS  85  -2.241 -18.820  -1.421
  663   2HB   HIS  85          2HB       HIS  85  -3.577 -18.018  -2.247
  664    HD1  HIS  85           HD1      HIS  85  -1.053 -15.774  -2.969
  665    HD2  HIS  85           HD2      HIS  85  -1.728 -19.675  -4.273
  666    HE1  HIS  85           HE1      HIS  85   0.235 -16.038  -5.134
  667    H    GLU  86           H        GLU  86  -1.161 -17.356   1.090
  668    HA   GLU  86           HA       GLU  86  -3.576 -18.125   2.575
  669   1HB   GLU  86          1HB       GLU  86  -1.970 -18.648   4.399
  670   2HB   GLU  86          2HB       GLU  86  -1.519 -19.423   2.881
  671   1HG   GLU  86          1HG       GLU  86   0.005 -17.450   2.439
  672   2HG   GLU  86          2HG       GLU  86  -0.320 -16.919   4.088
  673    H    PHE  87           H        PHE  87  -2.907 -15.229   1.727
  674    HA   PHE  87           HA       PHE  87  -2.320 -13.714   4.062
  675   1HB   PHE  87          1HB       PHE  87  -2.969 -11.819   2.842
  676   2HB   PHE  87          2HB       PHE  87  -2.487 -12.947   1.582
  677    HD1  PHE  87           HD1      PHE  87  -4.754 -14.742   1.258
  678    HD2  PHE  87           HD2      PHE  87  -4.741 -10.515   2.050
  679    HE1  PHE  87           HE1      PHE  87  -6.992 -14.540   0.223
  680    HE2  PHE  87           HE2      PHE  87  -6.983 -10.319   1.013
  681    HZ   PHE  87           HZ       PHE  87  -8.108 -12.330   0.099
  682    H    PHE  88           H        PHE  88  -5.292 -15.189   2.929
  683    HA   PHE  88           HA       PHE  88  -6.843 -14.010   5.181
  684   1HB   PHE  88          1HB       PHE  88  -7.483 -15.302   2.574
  685   2HB   PHE  88          2HB       PHE  88  -8.567 -15.733   3.892
  686    HD1  PHE  88           HD1      PHE  88  -6.788 -12.482   3.417
  687    HD2  PHE  88           HD2      PHE  88 -10.542 -14.567   3.293
  688    HE1  PHE  88           HE1      PHE  88  -7.979 -10.319   3.141
  689    HE2  PHE  88           HE2      PHE  88 -11.731 -12.410   3.021
  690    HZ   PHE  88           HZ       PHE  88 -10.454 -10.289   2.945
  691    H    GLU  89           H        GLU  89  -5.500 -17.049   4.023
  692    HA   GLU  89           HA       GLU  89  -6.555 -18.469   6.406
  693   1HB   GLU  89          1HB       GLU  89  -6.605 -19.453   4.036
  694   2HB   GLU  89          2HB       GLU  89  -4.858 -19.639   4.195
  695   1HG   GLU  89          1HG       GLU  89  -5.282 -20.905   6.344
  696   2HG   GLU  89          2HG       GLU  89  -6.999 -20.881   5.940
  697    H    HIS  90           H        HIS  90  -5.002 -16.898   7.632
  698    HA   HIS  90           HA       HIS  90  -2.181 -17.181   7.471
  699   1HB   HIS  90          1HB       HIS  90  -3.890 -16.631   9.918
  700   2HB   HIS  90          2HB       HIS  90  -2.154 -16.348   9.804
  701    HD1  HIS  90           HD1      HIS  90  -1.412 -14.167   8.789
  702    HD2  HIS  90           HD2      HIS  90  -5.441 -14.947   8.053
  703    HE1  HIS  90           HE1      HIS  90  -2.360 -12.083   7.706
  704    H    GLU  91           H        GLU  91  -0.798 -18.764   8.189
  705    HA   GLU  91           HA       GLU  91  -1.856 -21.339   8.924
  706   1HB   GLU  91          1HB       GLU  91   0.385 -20.799   7.762
  707   2HB   GLU  91          2HB       GLU  91   1.001 -20.459   9.379
  708   1HG   GLU  91          1HG       GLU  91   1.512 -22.757   8.955
  709   2HG   GLU  91          2HG       GLU  91   0.130 -22.764  10.051
  710   1H    MET   0          1H        MET   0   9.700  -7.140  14.301
  711   2H    MET   0          2H        MET   0   9.562  -8.381  15.453
  712   3H    MET   0          3H        MET   0   8.947  -8.605  13.889
  713    HA   MET   0           HA       MET   0   7.024  -7.626  14.367
  714   1HB   MET   0          1HB       MET   0   8.251  -7.824  17.130
  715   2HB   MET   0          2HB       MET   0   6.559  -7.414  16.848
  716   1HG   MET   0          1HG       MET   0   6.688  -9.797  17.243
  717   2HG   MET   0          2HG       MET   0   6.336  -9.549  15.533
  718   1HE   MET   0          1HE       MET   0   9.186  -9.746  18.105
  719   2HE   MET   0          2HE       MET   0   8.456 -11.356  18.035
  720   3HE   MET   0          3HE       MET   0  10.124 -11.118  17.521
  721    H    SER   1           H        SER   1   8.720  -5.687  13.393
  722    HA   SER   1           HA       SER   1   8.984  -3.425  15.163
  723   1HB   SER   1          1HB       SER   1   9.818  -2.272  13.304
  724   2HB   SER   1          2HB       SER   1  10.147  -3.942  12.848
  725    HG   SER   1           HG       SER   1   8.997  -3.427  11.157
  726    H    GLU   2           H        GLU   2   7.800  -1.294  14.633
  727    HA   GLU   2           HA       GLU   2   5.019  -1.625  15.079
  728   1HB   GLU   2          1HB       GLU   2   6.467   0.453  15.494
  729   2HB   GLU   2          2HB       GLU   2   6.242   0.818  13.783
  730   1HG   GLU   2          1HG       GLU   2   3.826   0.879  14.063
  731   2HG   GLU   2          2HG       GLU   2   3.974   0.364  15.744
  732    H    LEU   3           H        LEU   3   6.848  -1.221  12.083
  733    HA   LEU   3           HA       LEU   3   4.646  -0.732  10.351
  734   1HB   LEU   3          1HB       LEU   3   7.279  -0.730   9.951
  735   2HB   LEU   3          2HB       LEU   3   6.985  -2.375   9.403
  736    HG   LEU   3           HG       LEU   3   5.503   0.062   8.353
  737   1HD1  LEU   3          1HD1      LEU   3   7.981  -0.002   7.835
  738   2HD1  LEU   3          2HD1      LEU   3   7.692  -1.520   6.989
  739   3HD1  LEU   3          3HD1      LEU   3   6.928  -0.037   6.421
  740   1HD2  LEU   3          1HD2      LEU   3   5.559  -2.875   7.625
  741   2HD2  LEU   3          2HD2      LEU   3   4.161  -1.870   8.001
  742   3HD2  LEU   3          3HD2      LEU   3   5.022  -1.648   6.479
  743    H    GLU   4           H        GLU   4   6.264  -3.856  11.107
  744    HA   GLU   4           HA       GLU   4   4.600  -5.523   9.590
  745   1HB   GLU   4          1HB       GLU   4   5.950  -5.972  12.261
  746   2HB   GLU   4          2HB       GLU   4   5.083  -7.254  11.415
  747   1HG   GLU   4          1HG       GLU   4   6.555  -7.140   9.535
  748   2HG   GLU   4          2HG       GLU   4   7.271  -5.631  10.102
  749    H    LYS   5           H        LYS   5   4.139  -4.404  12.928
  750    HA   LYS   5           HA       LYS   5   1.769  -5.677  13.639
  751   1HB   LYS   5          1HB       LYS   5   3.146  -4.037  15.003
  752   2HB   LYS   5          2HB       LYS   5   2.311  -2.747  14.144
  753   1HG   LYS   5          1HG       LYS   5   0.958  -2.980  16.035
  754   2HG   LYS   5          2HG       LYS   5   0.127  -4.025  14.886
  755   1HD   LYS   5          1HD       LYS   5   1.156  -6.001  15.847
  756   2HD   LYS   5          2HD       LYS   5   2.197  -5.016  16.875
  757   1HE   LYS   5          1HE       LYS   5   0.119  -4.074  17.942
  758   2HE   LYS   5          2HE       LYS   5  -0.817  -5.257  17.029
  759   1HZ   LYS   5          1HZ       LYS   5   1.451  -6.050  18.753
  760   2HZ   LYS   5          2HZ       LYS   5  -0.127  -5.895  19.364
  761   3HZ   LYS   5          3HZ       LYS   5   0.200  -7.024  18.141
  762    H    ALA   6           H        ALA   6   2.174  -2.751  11.675
  763    HA   ALA   6           HA       ALA   6  -0.696  -2.388  11.262
  764   1HB   ALA   6          1HB       ALA   6   1.828  -1.016  10.430
  765   2HB   ALA   6          2HB       ALA   6   0.403  -0.743   9.432
  766   3HB   ALA   6          3HB       ALA   6   0.375  -0.330  11.147
  767    H    MET   7           H        MET   7   1.894  -3.997   9.461
  768    HA   MET   7           HA       MET   7   0.483  -4.109   6.969
  769   1HB   MET   7          1HB       MET   7   2.956  -4.896   7.719
  770   2HB   MET   7          2HB       MET   7   2.158  -6.464   7.787
  771   1HG   MET   7          1HG       MET   7   2.893  -6.386   5.563
  772   2HG   MET   7          2HG       MET   7   1.239  -5.793   5.413
  773   1HE   MET   7          1HE       MET   7   1.759  -4.715   3.127
  774   2HE   MET   7          2HE       MET   7   0.676  -3.779   4.154
  775   3HE   MET   7          3HE       MET   7   1.926  -2.962   3.204
  776    H    VAL   8           H        VAL   8   0.590  -6.370   9.721
  777    HA   VAL   8           HA       VAL   8  -1.379  -8.196   8.657
  778    HB   VAL   8           HB       VAL   8  -0.811  -7.752  11.591
  779   1HG1  VAL   8          1HG1      VAL   8  -2.592  -9.380  10.759
  780   2HG1  VAL   8          2HG1      VAL   8  -1.279 -10.303  10.027
  781   3HG1  VAL   8          3HG1      VAL   8  -1.336 -10.086  11.776
  782   1HG2  VAL   8          1HG2      VAL   8   0.870  -9.200   9.520
  783   2HG2  VAL   8          2HG2      VAL   8   1.361  -7.818  10.497
  784   3HG2  VAL   8          3HG2      VAL   8   1.078  -9.381  11.262
  785    H    ALA   9           H        ALA   9  -1.573  -5.299  10.713
  786    HA   ALA   9           HA       ALA   9  -4.285  -5.548  11.520
  787   1HB   ALA   9          1HB       ALA   9  -2.619  -3.792  12.290
  788   2HB   ALA   9          2HB       ALA   9  -2.915  -2.955  10.766
  789   3HB   ALA   9          3HB       ALA   9  -4.230  -3.176  11.919
  790    H    LEU  10           H        LEU  10  -2.893  -3.944   8.645
  791    HA   LEU  10           HA       LEU  10  -5.182  -2.987   7.404
  792   1HB   LEU  10          1HB       LEU  10  -2.668  -4.245   6.345
  793   2HB   LEU  10          2HB       LEU  10  -3.951  -3.831   5.209
  794    HG   LEU  10           HG       LEU  10  -3.063  -1.771   7.229
  795   1HD1  LEU  10          1HD1      LEU  10  -1.614  -2.552   4.691
  796   2HD1  LEU  10          2HD1      LEU  10  -1.454  -0.954   5.420
  797   3HD1  LEU  10          3HD1      LEU  10  -0.946  -2.386   6.314
  798   1HD2  LEU  10          1HD2      LEU  10  -5.056  -1.441   5.700
  799   2HD2  LEU  10          2HD2      LEU  10  -3.799  -0.221   5.515
  800   3HD2  LEU  10          3HD2      LEU  10  -3.947  -1.521   4.335
  801    H    ILE  11           H        ILE  11  -3.908  -6.326   7.301
  802    HA   ILE  11           HA       ILE  11  -5.956  -7.424   5.641
  803    HB   ILE  11           HB       ILE  11  -4.534  -8.885   7.884
  804   1HG1  ILE  11          1HG1      ILE  11  -2.813  -7.715   6.656
  805   2HG1  ILE  11          2HG1      ILE  11  -2.799  -9.393   6.116
  806   1HG2  ILE  11          1HG2      ILE  11  -6.405 -10.009   6.603
  807   2HG2  ILE  11          2HG2      ILE  11  -5.420  -9.844   5.150
  808   3HG2  ILE  11          3HG2      ILE  11  -4.847 -10.829   6.496
  809   1HD1  ILE  11          1HD1      ILE  11  -4.403  -8.591   4.241
  810   2HD1  ILE  11          2HD1      ILE  11  -3.871  -6.967   4.677
  811   3HD1  ILE  11          3HD1      ILE  11  -2.701  -8.156   4.107
  812    H    ASP  12           H        ASP  12  -5.645  -7.056   9.150
  813    HA   ASP  12           HA       ASP  12  -7.881  -8.395  10.119
  814   1HB   ASP  12          1HB       ASP  12  -6.104  -7.010  11.371
  815   2HB   ASP  12          2HB       ASP  12  -7.173  -5.634  11.104
  816    H    VAL  13           H        VAL  13  -7.746  -4.987   9.013
  817    HA   VAL  13           HA       VAL  13 -10.643  -4.707   9.196
  818    HB   VAL  13           HB       VAL  13  -8.508  -2.911   7.995
  819   1HG1  VAL  13          1HG1      VAL  13 -11.487  -2.536   8.405
  820   2HG1  VAL  13          2HG1      VAL  13 -10.381  -1.174   8.229
  821   3HG1  VAL  13          3HG1      VAL  13 -10.565  -2.335   6.915
  822   1HG2  VAL  13          1HG2      VAL  13  -8.432  -3.300  10.471
  823   2HG2  VAL  13          2HG2      VAL  13  -8.795  -1.628  10.053
  824   3HG2  VAL  13          3HG2      VAL  13 -10.088  -2.702  10.582
  825    H    PHE  14           H        PHE  14  -8.401  -5.025   6.403
  826    HA   PHE  14           HA       PHE  14 -10.345  -4.675   4.415
  827   1HB   PHE  14          1HB       PHE  14  -7.932  -5.042   3.922
  828   2HB   PHE  14          2HB       PHE  14  -8.123  -6.744   4.350
  829    HD1  PHE  14           HD1      PHE  14  -9.102  -4.110   1.929
  830    HD2  PHE  14           HD2      PHE  14  -9.236  -8.296   2.876
  831    HE1  PHE  14           HE1      PHE  14  -9.916  -4.603  -0.362
  832    HE2  PHE  14           HE2      PHE  14 -10.052  -8.791   0.582
  833    HZ   PHE  14           HZ       PHE  14 -10.391  -6.943  -1.035
  834    H    HIS  15           H        HIS  15  -9.754  -7.417   6.519
  835    HA   HIS  15           HA       HIS  15 -11.615  -9.188   5.129
  836   1HB   HIS  15          1HB       HIS  15  -9.727 -10.122   6.383
  837   2HB   HIS  15          2HB       HIS  15 -10.326  -9.383   7.868
  838    HD1  HIS  15           HD1      HIS  15 -13.063 -10.115   8.264
  839    HD2  HIS  15           HD2      HIS  15 -10.541 -12.742   6.235
  840    HE1  HIS  15           HE1      HIS  15 -14.146 -12.401   8.404
  841    H    GLN  16           H        GLN  16 -11.737  -6.946   7.841
  842    HA   GLN  16           HA       GLN  16 -14.109  -7.801   9.092
  843   1HB   GLN  16          1HB       GLN  16 -12.619  -5.959   9.915
  844   2HB   GLN  16          2HB       GLN  16 -13.267  -4.917   8.649
  845   1HG   GLN  16          1HG       GLN  16 -15.096  -6.315  10.607
  846   2HG   GLN  16          2HG       GLN  16 -14.347  -4.769  11.002
  847   1HE2  GLN  16          2HE2      GLN  16 -17.263  -5.591  10.280
  848   2HE2  GLN  16          1HE2      GLN  16 -17.700  -4.471   9.082
  849    H    TYR  17           H        TYR  17 -13.762  -5.615   6.282
  850    HA   TYR  17           HA       TYR  17 -16.621  -5.261   5.994
  851   1HB   TYR  17          1HB       TYR  17 -14.226  -4.724   4.234
  852   2HB   TYR  17          2HB       TYR  17 -15.859  -4.542   3.595
  853    HD1  TYR  17           HD1      TYR  17 -13.884  -3.613   6.656
  854    HD2  TYR  17           HD2      TYR  17 -16.856  -2.433   3.785
  855    HE1  TYR  17           HE1      TYR  17 -14.047  -1.386   7.736
  856    HE2  TYR  17           HE2      TYR  17 -17.017  -0.208   4.865
  857    HH   TYR  17           HH       TYR  17 -15.065   1.191   6.491
  858    H    SER  18           H        SER  18 -14.203  -7.272   4.302
  859    HA   SER  18           HA       SER  18 -16.414  -8.790   3.002
  860   1HB   SER  18          1HB       SER  18 -14.585  -9.800   1.662
  861   2HB   SER  18          2HB       SER  18 -14.590  -8.042   1.549
  862    HG   SER  18           HG       SER  18 -12.582  -9.506   2.206
  863    H    GLY  19           H        GLY  19 -16.637  -9.458   5.549
  864   1HA   GLY  19          1HA       GLY  19 -15.105 -12.018   5.893
  865   2HA   GLY  19          2HA       GLY  19 -15.652 -11.027   7.251
  866    H    ARG  20           H        ARG  20 -18.095 -10.494   5.357
  867    HA   ARG  20           HA       ARG  20 -19.916 -12.417   6.576
  868   1HB   ARG  20          1HB       ARG  20 -21.523 -11.513   4.866
  869   2HB   ARG  20          2HB       ARG  20 -20.783 -10.258   5.860
  870   1HG   ARG  20          1HG       ARG  20 -19.174  -9.752   4.100
  871   2HG   ARG  20          2HG       ARG  20 -19.788 -11.081   3.116
  872   1HD   ARG  20          1HD       ARG  20 -22.071  -9.912   3.244
  873   2HD   ARG  20          2HD       ARG  20 -21.194  -8.511   3.859
  874    HE   ARG  20           HE       ARG  20 -19.830  -9.204   1.540
  875   1HH1  ARG  20          1HH1      ARG  20 -23.141  -8.714   2.353
  876   2HH1  ARG  20          2HH1      ARG  20 -23.535  -7.942   0.853
  877   1HH2  ARG  20          1HH2      ARG  20 -20.299  -8.103  -0.384
  878   2HH2  ARG  20          2HH2      ARG  20 -21.925  -7.594  -0.696
  879    H    GLU  21           H        GLU  21 -18.055 -12.441   3.571
  880    HA   GLU  21           HA       GLU  21 -18.845 -15.286   3.352
  881   1HB   GLU  21          1HB       GLU  21 -19.156 -13.364   1.020
  882   2HB   GLU  21          2HB       GLU  21 -19.451 -15.103   0.980
  883   1HG   GLU  21          1HG       GLU  21 -21.184 -14.752   2.794
  884   2HG   GLU  21          2HG       GLU  21 -20.988 -13.016   2.547
  885    H    GLY  22           H        GLY  22 -16.907 -12.644   1.896
  886   1HA   GLY  22          1HA       GLY  22 -14.765 -12.738   0.921
  887   2HA   GLY  22          2HA       GLY  22 -14.406 -13.833   2.246
  888    H    ASP  23           H        ASP  23 -16.941 -14.971   0.278
  889    HA   ASP  23           HA       ASP  23 -15.713 -17.378  -0.443
  890   1HB   ASP  23          1HB       ASP  23 -18.135 -16.898  -0.764
  891   2HB   ASP  23          2HB       ASP  23 -17.729 -15.849  -2.122
  892    H    LYS  24           H        LYS  24 -16.035 -14.508  -2.567
  893    HA   LYS  24           HA       LYS  24 -13.868 -15.564  -4.289
  894   1HB   LYS  24          1HB       LYS  24 -14.411 -13.643  -5.741
  895   2HB   LYS  24          2HB       LYS  24 -15.868 -14.553  -5.339
  896   1HG   LYS  24          1HG       LYS  24 -16.045 -12.841  -3.337
  897   2HG   LYS  24          2HG       LYS  24 -14.986 -11.852  -4.342
  898   1HD   LYS  24          1HD       LYS  24 -17.701 -12.959  -5.121
  899   2HD   LYS  24          2HD       LYS  24 -17.301 -11.268  -4.822
  900   1HE   LYS  24          1HE       LYS  24 -17.218 -11.402  -7.163
  901   2HE   LYS  24          2HE       LYS  24 -15.527 -11.610  -6.716
  902   1HZ   LYS  24          1HZ       LYS  24 -16.976 -14.076  -6.718
  903   2HZ   LYS  24          2HZ       LYS  24 -17.004 -13.317  -8.238
  904   3HZ   LYS  24          3HZ       LYS  24 -15.520 -13.676  -7.498
  905    H    HIS  25           H        HIS  25 -12.020 -14.099  -4.791
  906    HA   HIS  25           HA       HIS  25 -11.228 -12.430  -2.419
  907   1HB   HIS  25          1HB       HIS  25  -8.896 -12.909  -3.114
  908   2HB   HIS  25          2HB       HIS  25  -9.779 -14.397  -2.771
  909    HD1  HIS  25           HD1      HIS  25 -10.993 -15.442  -5.067
  910    HD2  HIS  25           HD2      HIS  25  -7.660 -12.990  -5.578
  911    HE1  HIS  25           HE1      HIS  25 -10.106 -15.915  -7.392
  912    H    LYS  26           H        LYS  26 -12.866 -11.314  -4.347
  913    HA   LYS  26           HA       LYS  26 -11.014  -9.413  -5.717
  914   1HB   LYS  26          1HB       LYS  26 -13.633 -10.269  -6.944
  915   2HB   LYS  26          2HB       LYS  26 -12.263  -9.474  -7.719
  916   1HG   LYS  26          1HG       LYS  26 -10.897 -11.524  -7.337
  917   2HG   LYS  26          2HG       LYS  26 -12.322 -12.318  -6.666
  918   1HD   LYS  26          1HD       LYS  26 -13.487 -12.197  -8.755
  919   2HD   LYS  26          2HD       LYS  26 -12.279 -11.108  -9.438
  920   1HE   LYS  26          1HE       LYS  26 -11.774 -13.980  -8.600
  921   2HE   LYS  26          2HE       LYS  26 -11.967 -13.420 -10.262
  922   1HZ   LYS  26          1HZ       LYS  26 -10.052 -11.825  -8.958
  923   2HZ   LYS  26          2HZ       LYS  26  -9.643 -13.459  -8.734
  924   3HZ   LYS  26          3HZ       LYS  26  -9.847 -12.838 -10.303
  925    H    LEU  27           H        LEU  27 -11.795  -7.253  -5.825
  926    HA   LEU  27           HA       LEU  27 -14.277  -6.673  -4.229
  927   1HB   LEU  27          1HB       LEU  27 -12.016  -6.136  -3.115
  928   2HB   LEU  27          2HB       LEU  27 -11.834  -4.894  -4.349
  929    HG   LEU  27           HG       LEU  27 -14.221  -4.122  -3.597
  930   1HD1  LEU  27          1HD1      LEU  27 -13.335  -5.840  -1.259
  931   2HD1  LEU  27          2HD1      LEU  27 -14.513  -4.541  -1.097
  932   3HD1  LEU  27          3HD1      LEU  27 -14.861  -5.917  -2.138
  933   1HD2  LEU  27          1HD2      LEU  27 -11.768  -3.760  -1.849
  934   2HD2  LEU  27          2HD2      LEU  27 -12.215  -2.777  -3.244
  935   3HD2  LEU  27          3HD2      LEU  27 -13.203  -2.737  -1.783
  936    H    LYS  28           H        LYS  28 -15.629  -5.071  -5.110
  937    HA   LYS  28           HA       LYS  28 -15.016  -4.336  -7.912
  938   1HB   LYS  28          1HB       LYS  28 -17.281  -5.273  -7.111
  939   2HB   LYS  28          2HB       LYS  28 -17.560  -3.678  -6.412
  940   1HG   LYS  28          1HG       LYS  28 -17.297  -2.626  -8.596
  941   2HG   LYS  28          2HG       LYS  28 -16.877  -4.176  -9.325
  942   1HD   LYS  28          1HD       LYS  28 -19.151  -5.015  -8.507
  943   2HD   LYS  28          2HD       LYS  28 -19.542  -3.327  -8.179
  944   1HE   LYS  28          1HE       LYS  28 -18.640  -4.393 -10.870
  945   2HE   LYS  28          2HE       LYS  28 -20.316  -4.060 -10.433
  946   1HZ   LYS  28          1HZ       LYS  28 -19.709  -1.756 -10.023
  947   2HZ   LYS  28          2HZ       LYS  28 -18.100  -2.082 -10.457
  948   3HZ   LYS  28          3HZ       LYS  28 -19.336  -2.202 -11.616
  949    H    LYS  29           H        LYS  29 -15.251  -2.086  -8.626
  950    HA   LYS  29           HA       LYS  29 -13.869  -0.195  -7.006
  951   1HB   LYS  29          1HB       LYS  29 -14.853   1.465  -8.720
  952   2HB   LYS  29          2HB       LYS  29 -13.805   0.184  -9.324
  953   1HG   LYS  29          1HG       LYS  29 -15.536  -0.949 -10.370
  954   2HG   LYS  29          2HG       LYS  29 -16.735  -0.430  -9.197
  955   1HD   LYS  29          1HD       LYS  29 -16.661   1.861 -10.154
  956   2HD   LYS  29          2HD       LYS  29 -15.527   1.292 -11.378
  957   1HE   LYS  29          1HE       LYS  29 -18.352   0.276 -10.949
  958   2HE   LYS  29          2HE       LYS  29 -17.804   1.288 -12.285
  959   1HZ   LYS  29          1HZ       LYS  29 -16.167  -0.548 -12.765
  960   2HZ   LYS  29          2HZ       LYS  29 -17.065  -1.516 -11.695
  961   3HZ   LYS  29          3HZ       LYS  29 -17.796  -0.896 -13.094
  962    H    SER  30           H        SER  30 -17.344  -0.649  -7.588
  963    HA   SER  30           HA       SER  30 -18.315   1.674  -6.324
  964   1HB   SER  30          1HB       SER  30 -19.549  -1.087  -6.424
  965   2HB   SER  30          2HB       SER  30 -20.408   0.387  -5.987
  966    HG   SER  30           HG       SER  30 -18.945   0.213  -8.390
  967    H    GLU  31           H        GLU  31 -17.459  -1.469  -4.889
  968    HA   GLU  31           HA       GLU  31 -18.335  -0.557  -2.258
  969   1HB   GLU  31          1HB       GLU  31 -16.791  -3.035  -3.107
  970   2HB   GLU  31          2HB       GLU  31 -17.269  -2.716  -1.440
  971   1HG   GLU  31          1HG       GLU  31 -19.223  -2.812  -3.753
  972   2HG   GLU  31          2HG       GLU  31 -18.878  -4.190  -2.706
  973    H    LEU  32           H        LEU  32 -15.337  -0.807  -4.059
  974    HA   LEU  32           HA       LEU  32 -13.522  -0.272  -1.907
  975   1HB   LEU  32          1HB       LEU  32 -13.093  -0.932  -4.447
  976   2HB   LEU  32          2HB       LEU  32 -13.062   0.810  -4.692
  977    HG   LEU  32           HG       LEU  32 -11.347  -0.656  -2.659
  978   1HD1  LEU  32          1HD1      LEU  32 -10.788  -1.294  -4.985
  979   2HD1  LEU  32          2HD1      LEU  32 -10.613   0.411  -5.402
  980   3HD1  LEU  32          3HD1      LEU  32  -9.505  -0.333  -4.250
  981   1HD2  LEU  32          1HD2      LEU  32 -11.614   2.216  -3.548
  982   2HD2  LEU  32          2HD2      LEU  32 -11.436   1.564  -1.920
  983   3HD2  LEU  32          3HD2      LEU  32 -10.048   1.626  -2.998
  984    H    LYS  33           H        LYS  33 -15.297   1.946  -4.112
  985    HA   LYS  33           HA       LYS  33 -14.195   4.334  -3.189
  986   1HB   LYS  33          1HB       LYS  33 -17.031   3.676  -4.021
  987   2HB   LYS  33          2HB       LYS  33 -16.514   5.322  -3.653
  988   1HG   LYS  33          1HG       LYS  33 -14.829   5.241  -5.401
  989   2HG   LYS  33          2HG       LYS  33 -15.178   3.539  -5.708
  990   1HD   LYS  33          1HD       LYS  33 -17.467   4.116  -6.399
  991   2HD   LYS  33          2HD       LYS  33 -17.147   5.818  -6.064
  992   1HE   LYS  33          1HE       LYS  33 -16.835   5.552  -8.417
  993   2HE   LYS  33          2HE       LYS  33 -15.214   5.640  -7.726
  994   1HZ   LYS  33          1HZ       LYS  33 -15.439   3.092  -7.598
  995   2HZ   LYS  33          2HZ       LYS  33 -16.667   3.294  -8.755
  996   3HZ   LYS  33          3HZ       LYS  33 -15.087   3.809  -9.097
  997    H    GLU  34           H        GLU  34 -17.142   2.757  -1.927
  998    HA   GLU  34           HA       GLU  34 -17.635   4.430   0.244
  999   1HB   GLU  34          1HB       GLU  34 -18.985   2.379  -0.457
 1000   2HB   GLU  34          2HB       GLU  34 -17.832   1.415   0.467
 1001   1HG   GLU  34          1HG       GLU  34 -19.634   1.859   1.966
 1002   2HG   GLU  34          2HG       GLU  34 -18.342   2.962   2.442
 1003    H    LEU  35           H        LEU  35 -15.147   1.900   0.037
 1004    HA   LEU  35           HA       LEU  35 -14.392   2.057   2.832
 1005   1HB   LEU  35          1HB       LEU  35 -13.113   0.976   0.336
 1006   2HB   LEU  35          2HB       LEU  35 -12.100   1.196   1.756
 1007    HG   LEU  35           HG       LEU  35 -14.739  -0.239   2.040
 1008   1HD1  LEU  35          1HD1      LEU  35 -12.155  -1.416   0.978
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.482  -2.384   1.622
 1010   3HD1  LEU  35          3HD1      LEU  35 -13.727  -1.403   0.176
 1011   1HD2  LEU  35          1HD2      LEU  35 -13.359   0.372   4.037
 1012   2HD2  LEU  35          2HD2      LEU  35 -13.539  -1.372   3.852
 1013   3HD2  LEU  35          3HD2      LEU  35 -12.034  -0.586   3.379
 1014    H    ILE  36           H        ILE  36 -13.296   3.834  -0.067
 1015    HA   ILE  36           HA       ILE  36 -11.158   5.265   1.179
 1016    HB   ILE  36           HB       ILE  36 -13.027   6.227  -1.001
 1017   1HG1  ILE  36          1HG1      ILE  36 -10.535   4.498  -1.097
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.162   4.028  -1.581
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.416   7.886   0.077
 1020   2HG2  ILE  36          2HG2      ILE  36 -10.104   6.869  -0.514
 1021   3HG2  ILE  36          3HG2      ILE  36 -11.197   7.651  -1.654
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.076   5.914  -3.285
 1023   2HD1  ILE  36          2HD1      ILE  36 -10.358   6.060  -2.911
 1024   3HD1  ILE  36          3HD1      ILE  36 -10.986   4.563  -3.596
 1025    H    ASN  37           H        ASN  37 -14.654   5.818   1.085
 1026    HA   ASN  37           HA       ASN  37 -14.610   8.472   2.130
 1027   1HB   ASN  37          1HB       ASN  37 -16.580   7.565   1.027
 1028   2HB   ASN  37          2HB       ASN  37 -16.762   6.349   2.292
 1029   1HD2  ASN  37          2HD2      ASN  37 -17.809   9.426   1.353
 1030   2HD2  ASN  37          1HD2      ASN  37 -18.382   9.967   2.857
 1031    H    ASN  38           H        ASN  38 -14.592   5.323   3.772
 1032    HA   ASN  38           HA       ASN  38 -14.716   6.733   6.419
 1033   1HB   ASN  38          1HB       ASN  38 -16.419   5.013   6.089
 1034   2HB   ASN  38          2HB       ASN  38 -15.172   3.827   5.702
 1035   1HD2  ASN  38          2HD2      ASN  38 -13.639   3.242   7.486
 1036   2HD2  ASN  38          1HD2      ASN  38 -14.126   3.428   9.101
 1037    H    GLU  39           H        GLU  39 -12.560   4.943   4.358
 1038    HA   GLU  39           HA       GLU  39 -10.766   4.286   6.643
 1039   1HB   GLU  39          1HB       GLU  39 -10.515   3.669   3.686
 1040   2HB   GLU  39          2HB       GLU  39  -9.452   3.066   4.957
 1041   1HG   GLU  39          1HG       GLU  39 -12.442   2.571   4.851
 1042   2HG   GLU  39          2HG       GLU  39 -11.221   1.420   4.309
 1043    H    LEU  40           H        LEU  40 -10.993   6.506   3.928
 1044    HA   LEU  40           HA       LEU  40  -8.317   7.659   4.686
 1045   1HB   LEU  40          1HB       LEU  40  -9.737   7.326   2.057
 1046   2HB   LEU  40          2HB       LEU  40  -8.694   8.730   2.260
 1047    HG   LEU  40           HG       LEU  40  -6.781   7.347   2.726
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.844   5.167   2.985
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.193   4.751   2.527
 1050   3HD1  LEU  40          3HD1      LEU  40  -7.502   5.566   4.056
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.674   7.585   0.314
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.498   6.305   0.610
 1053   3HD2  LEU  40          3HD2      LEU  40  -8.212   5.914   0.481
 1054    H    SER  41           H        SER  41 -10.970   8.174   5.920
 1055    HA   SER  41           HA       SER  41 -11.906  10.745   4.984
 1056   1HB   SER  41          1HB       SER  41 -13.484   9.458   6.206
 1057   2HB   SER  41          2HB       SER  41 -12.346   9.158   7.516
 1058    HG   SER  41           HG       SER  41 -14.019  11.265   7.088
 1059    H    HIS  42           H        HIS  42  -9.372   9.726   7.175
 1060    HA   HIS  42           HA       HIS  42  -9.153  12.261   8.565
 1061   1HB   HIS  42          1HB       HIS  42  -7.312   9.884   8.248
 1062   2HB   HIS  42          2HB       HIS  42  -6.816  11.330   9.126
 1063    HD1  HIS  42           HD1      HIS  42 -10.379  10.837   9.512
 1064    HD2  HIS  42           HD2      HIS  42  -6.973   9.341  11.393
 1065    HE1  HIS  42           HE1      HIS  42 -11.148   9.873  11.724
 1066    H    PHE  43           H        PHE  43  -7.534  10.820   5.742
 1067    HA   PHE  43           HA       PHE  43  -5.742  13.068   5.367
 1068   1HB   PHE  43          1HB       PHE  43  -6.643  10.912   3.430
 1069   2HB   PHE  43          2HB       PHE  43  -5.314  12.036   3.148
 1070    HD1  PHE  43           HD1      PHE  43  -3.257  11.930   4.533
 1071    HD2  PHE  43           HD2      PHE  43  -6.420   9.055   4.960
 1072    HE1  PHE  43           HE1      PHE  43  -1.725  10.430   5.778
 1073    HE2  PHE  43           HE2      PHE  43  -4.888   7.554   6.205
 1074    HZ   PHE  43           HZ       PHE  43  -2.540   8.242   6.614
 1075    H    LEU  44           H        LEU  44  -9.051  12.477   4.634
 1076    HA   LEU  44           HA       LEU  44  -9.576  13.885   2.311
 1077   1HB   LEU  44          1HB       LEU  44 -11.354  12.825   3.594
 1078   2HB   LEU  44          2HB       LEU  44 -11.117  13.958   4.921
 1079    HG   LEU  44           HG       LEU  44 -11.865  15.818   3.539
 1080   1HD1  LEU  44          1HD1      LEU  44 -11.765  13.742   1.353
 1081   2HD1  LEU  44          2HD1      LEU  44 -12.839  15.135   1.211
 1082   3HD1  LEU  44          3HD1      LEU  44 -11.102  15.375   1.363
 1083   1HD2  LEU  44          1HD2      LEU  44 -13.632  13.362   3.458
 1084   2HD2  LEU  44          2HD2      LEU  44 -13.649  14.667   4.644
 1085   3HD2  LEU  44          3HD2      LEU  44 -14.202  14.966   2.996
 1086    H    GLU  45           H        GLU  45  -8.752  15.239   5.466
 1087    HA   GLU  45           HA       GLU  45  -9.243  17.985   4.574
 1088   1HB   GLU  45          1HB       GLU  45  -9.458  17.075   6.979
 1089   2HB   GLU  45          2HB       GLU  45  -7.699  17.182   7.042
 1090   1HG   GLU  45          1HG       GLU  45  -8.479  19.258   7.910
 1091   2HG   GLU  45          2HG       GLU  45  -7.971  19.609   6.258
 1092    H    GLU  46           H        GLU  46  -6.482  15.825   4.839
 1093    HA   GLU  46           HA       GLU  46  -4.580  18.025   4.281
 1094   1HB   GLU  46          1HB       GLU  46  -3.935  15.080   4.450
 1095   2HB   GLU  46          2HB       GLU  46  -2.864  16.452   4.736
 1096   1HG   GLU  46          1HG       GLU  46  -5.235  15.638   6.443
 1097   2HG   GLU  46          2HG       GLU  46  -3.532  15.496   6.881
 1098    H    ILE  47           H        ILE  47  -6.046  18.097   2.096
 1099    HA   ILE  47           HA       ILE  47  -4.482  16.576   0.024
 1100    HB   ILE  47           HB       ILE  47  -7.435  17.274   0.010
 1101   1HG1  ILE  47          1HG1      ILE  47  -6.137  14.555  -0.279
 1102   2HG1  ILE  47          2HG1      ILE  47  -6.559  15.218   1.299
 1103   1HG2  ILE  47          1HG2      ILE  47  -5.594  16.184  -2.134
 1104   2HG2  ILE  47          2HG2      ILE  47  -7.346  15.992  -2.201
 1105   3HG2  ILE  47          3HG2      ILE  47  -6.636  17.606  -2.222
 1106   1HD1  ILE  47          1HD1      ILE  47  -8.523  14.944  -0.988
 1107   2HD1  ILE  47          2HD1      ILE  47  -8.353  13.761   0.309
 1108   3HD1  ILE  47          3HD1      ILE  47  -8.884  15.402   0.673
 1109    H    LYS  48           H        LYS  48  -3.258  18.041  -1.074
 1110    HA   LYS  48           HA       LYS  48  -4.220  20.853  -1.265
 1111   1HB   LYS  48          1HB       LYS  48  -1.878  20.324  -0.457
 1112   2HB   LYS  48          2HB       LYS  48  -1.522  19.738  -2.082
 1113   1HG   LYS  48          1HG       LYS  48  -2.283  21.995  -2.952
 1114   2HG   LYS  48          2HG       LYS  48  -2.326  22.543  -1.275
 1115   1HD   LYS  48          1HD       LYS  48   0.058  21.959  -1.019
 1116   2HD   LYS  48          2HD       LYS  48   0.105  21.414  -2.695
 1117   1HE   LYS  48          1HE       LYS  48  -0.587  24.229  -1.803
 1118   2HE   LYS  48          2HE       LYS  48   0.974  23.728  -2.453
 1119   1HZ   LYS  48          1HZ       LYS  48  -1.605  23.425  -3.891
 1120   2HZ   LYS  48          2HZ       LYS  48  -0.530  24.719  -4.125
 1121   3HZ   LYS  48          3HZ       LYS  48  -0.050  23.140  -4.511
 1122    H    GLU  49           H        GLU  49  -2.945  18.229  -3.334
 1123    HA   GLU  49           HA       GLU  49  -3.643  19.689  -5.780
 1124   1HB   GLU  49          1HB       GLU  49  -2.902  16.764  -5.604
 1125   2HB   GLU  49          2HB       GLU  49  -2.653  17.878  -6.949
 1126   1HG   GLU  49          1HG       GLU  49  -1.267  17.993  -4.254
 1127   2HG   GLU  49          2HG       GLU  49  -0.533  17.510  -5.784
 1128    H    GLN  50           H        GLN  50  -5.977  19.763  -4.747
 1129    HA   GLN  50           HA       GLN  50  -7.714  17.638  -4.515
 1130   1HB   GLN  50          1HB       GLN  50  -8.298  20.050  -4.223
 1131   2HB   GLN  50          2HB       GLN  50  -8.363  20.214  -5.976
 1132   1HG   GLN  50          1HG       GLN  50 -10.000  18.112  -4.551
 1133   2HG   GLN  50          2HG       GLN  50 -10.588  19.765  -4.716
 1134   1HE2  GLN  50          2HE2      GLN  50  -9.553  20.344  -7.335
 1135   2HE2  GLN  50          1HE2      GLN  50 -10.362  19.356  -8.453
 1136    H    GLU  51           H        GLU  51  -6.218  18.789  -7.457
 1137    HA   GLU  51           HA       GLU  51  -8.081  17.429  -9.240
 1138   1HB   GLU  51          1HB       GLU  51  -6.346  17.909 -10.994
 1139   2HB   GLU  51          2HB       GLU  51  -6.841  19.347 -10.101
 1140   1HG   GLU  51          1HG       GLU  51  -4.863  19.255  -8.718
 1141   2HG   GLU  51          2HG       GLU  51  -4.408  17.688  -9.389
 1142    H    VAL  52           H        VAL  52  -5.296  16.404  -7.426
 1143    HA   VAL  52           HA       VAL  52  -4.781  14.050  -9.109
 1144    HB   VAL  52           HB       VAL  52  -3.959  14.784  -6.279
 1145   1HG1  VAL  52          1HG1      VAL  52  -3.358  12.348  -7.970
 1146   2HG1  VAL  52          2HG1      VAL  52  -2.324  12.843  -6.629
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.004  12.398  -6.329
 1148   1HG2  VAL  52          1HG2      VAL  52  -2.997  16.021  -8.320
 1149   2HG2  VAL  52          2HG2      VAL  52  -1.833  15.287  -7.217
 1150   3HG2  VAL  52          3HG2      VAL  52  -2.229  14.491  -8.741
 1151    H    VAL  53           H        VAL  53  -6.408  14.642  -5.951
 1152    HA   VAL  53           HA       VAL  53  -7.306  11.938  -5.683
 1153    HB   VAL  53           HB       VAL  53  -8.450  14.530  -4.596
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.093  11.631  -4.014
 1155   2HG1  VAL  53          2HG1      VAL  53  -9.485  12.935  -2.894
 1156   3HG1  VAL  53          3HG1      VAL  53 -10.208  12.907  -4.502
 1157   1HG2  VAL  53          1HG2      VAL  53  -6.524  12.449  -3.534
 1158   2HG2  VAL  53          2HG2      VAL  53  -6.242  14.177  -3.741
 1159   3HG2  VAL  53          3HG2      VAL  53  -7.339  13.606  -2.485
 1160    H    ASP  54           H        ASP  54  -8.557  14.738  -7.394
 1161    HA   ASP  54           HA       ASP  54 -11.196  13.809  -7.911
 1162   1HB   ASP  54          1HB       ASP  54 -10.349  16.119  -8.393
 1163   2HB   ASP  54          2HB       ASP  54  -9.454  15.460  -9.762
 1164    H    LYS  55           H        LYS  55  -8.178  13.311  -9.782
 1165    HA   LYS  55           HA       LYS  55  -9.493  11.791 -11.839
 1166   1HB   LYS  55          1HB       LYS  55  -6.599  11.949 -10.960
 1167   2HB   LYS  55          2HB       LYS  55  -7.121  10.967 -12.329
 1168   1HG   LYS  55          1HG       LYS  55  -8.069  12.957 -13.419
 1169   2HG   LYS  55          2HG       LYS  55  -7.587  13.950 -12.043
 1170   1HD   LYS  55          1HD       LYS  55  -5.243  13.522 -12.471
 1171   2HD   LYS  55          2HD       LYS  55  -5.641  12.342 -13.720
 1172   1HE   LYS  55          1HE       LYS  55  -6.414  13.999 -15.211
 1173   2HE   LYS  55          2HE       LYS  55  -6.598  15.197 -13.930
 1174   1HZ   LYS  55          1HZ       LYS  55  -4.131  15.059 -13.649
 1175   2HZ   LYS  55          2HZ       LYS  55  -4.076  14.147 -15.077
 1176   3HZ   LYS  55          3HZ       LYS  55  -4.649  15.746 -15.114
 1177    H    VAL  56           H        VAL  56  -8.324  10.908  -8.656
 1178    HA   VAL  56           HA       VAL  56  -8.182   8.053  -9.082
 1179    HB   VAL  56           HB       VAL  56  -8.809   9.699  -6.615
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.353   6.739  -7.027
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.082   7.519  -5.468
 1182   3HG1  VAL  56          3HG1      VAL  56  -9.690   7.529  -6.191
 1183   1HG2  VAL  56          1HG2      VAL  56  -6.557  10.047  -7.578
 1184   2HG2  VAL  56          2HG2      VAL  56  -6.461   9.182  -6.045
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.285   8.305  -7.564
 1186    H    MET  57           H        MET  57 -10.776  10.073  -7.647
 1187    HA   MET  57           HA       MET  57 -12.729   8.070  -7.467
 1188   1HB   MET  57          1HB       MET  57 -12.820  11.054  -7.809
 1189   2HB   MET  57          2HB       MET  57 -14.329  10.154  -7.947
 1190   1HG   MET  57          1HG       MET  57 -13.976  10.904  -5.629
 1191   2HG   MET  57          2HG       MET  57 -13.930   9.144  -5.727
 1192   1HE   MET  57          1HE       MET  57 -13.170   9.951  -3.357
 1193   2HE   MET  57          2HE       MET  57 -12.314   8.434  -3.621
 1194   3HE   MET  57          3HE       MET  57 -11.460   9.810  -2.927
 1195    H    GLU  58           H        GLU  58 -11.600   9.771 -10.327
 1196    HA   GLU  58           HA       GLU  58 -13.820   8.691 -11.965
 1197   1HB   GLU  58          1HB       GLU  58 -11.344  10.230 -12.832
 1198   2HB   GLU  58          2HB       GLU  58 -12.753   9.875 -13.832
 1199   1HG   GLU  58          1HG       GLU  58 -14.175  11.225 -12.389
 1200   2HG   GLU  58          2HG       GLU  58 -12.837  11.499 -11.273
 1201    H    THR  59           H        THR  59 -10.402   8.005 -11.355
 1202    HA   THR  59           HA       THR  59 -10.262   6.050 -13.500
 1203    HB   THR  59           HB       THR  59  -8.573   5.920 -10.995
 1204    HG1  THR  59           HG1      THR  59  -8.320   7.716 -13.174
 1205   1HG2  THR  59          1HG2      THR  59  -8.405   4.218 -12.868
 1206   2HG2  THR  59          2HG2      THR  59  -7.841   5.529 -13.904
 1207   3HG2  THR  59          3HG2      THR  59  -6.901   5.059 -12.489
 1208    H    LEU  60           H        LEU  60 -11.050   5.836 -10.006
 1209    HA   LEU  60           HA       LEU  60 -11.409   2.970 -10.004
 1210   1HB   LEU  60          1HB       LEU  60 -12.822   5.100  -8.368
 1211   2HB   LEU  60          2HB       LEU  60 -12.747   3.380  -7.993
 1212    HG   LEU  60           HG       LEU  60 -10.324   5.190  -8.219
 1213   1HD1  LEU  60          1HD1      LEU  60 -11.756   5.794  -6.301
 1214   2HD1  LEU  60          2HD1      LEU  60 -11.743   4.114  -5.764
 1215   3HD1  LEU  60          3HD1      LEU  60 -10.249   5.053  -5.761
 1216   1HD2  LEU  60          1HD2      LEU  60 -10.745   2.277  -7.533
 1217   2HD2  LEU  60          2HD2      LEU  60  -9.555   2.999  -8.617
 1218   3HD2  LEU  60          3HD2      LEU  60  -9.364   3.151  -6.873
 1219    H    ASP  61           H        ASP  61 -13.827   5.609 -10.254
 1220    HA   ASP  61           HA       ASP  61 -16.052   4.008 -10.834
 1221   1HB   ASP  61          1HB       ASP  61 -16.095   6.497 -10.522
 1222   2HB   ASP  61          2HB       ASP  61 -15.420   6.670 -12.143
 1223    H    GLU  62           H        GLU  62 -13.255   4.647 -12.760
 1224    HA   GLU  62           HA       GLU  62 -14.541   3.478 -15.196
 1225   1HB   GLU  62          1HB       GLU  62 -11.970   4.946 -14.740
 1226   2HB   GLU  62          2HB       GLU  62 -12.410   4.218 -16.278
 1227   1HG   GLU  62          1HG       GLU  62 -14.128   6.261 -14.846
 1228   2HG   GLU  62          2HG       GLU  62 -12.975   6.683 -16.113
 1229    H    ASP  63           H        ASP  63 -14.000   1.851 -13.069
 1230    HA   ASP  63           HA       ASP  63 -11.658   0.411 -12.773
 1231   1HB   ASP  63          1HB       ASP  63 -13.730  -0.171 -11.621
 1232   2HB   ASP  63          2HB       ASP  63 -14.425  -0.749 -13.133
 1233    H    GLY  64           H        GLY  64 -13.976   0.183 -15.443
 1234   1HA   GLY  64          1HA       GLY  64 -13.838  -0.834 -17.532
 1235   2HA   GLY  64          2HA       GLY  64 -12.120  -0.452 -17.433
 1236    H    ASP  65           H        ASP  65 -12.418  -2.377 -14.825
 1237    HA   ASP  65           HA       ASP  65 -11.826  -4.838 -16.411
 1238   1HB   ASP  65          1HB       ASP  65 -11.106  -4.243 -13.534
 1239   2HB   ASP  65          2HB       ASP  65 -10.513  -5.577 -14.525
 1240    H    GLY  66           H        GLY  66 -14.388  -3.623 -14.385
 1241   1HA   GLY  66          1HA       GLY  66 -16.320  -4.767 -13.752
 1242   2HA   GLY  66          2HA       GLY  66 -15.596  -6.250 -14.370
 1243    H    GLU  67           H        GLU  67 -13.149  -5.911 -12.696
 1244    HA   GLU  67           HA       GLU  67 -14.227  -6.073  -9.933
 1245   1HB   GLU  67          1HB       GLU  67 -12.864  -8.359 -11.384
 1246   2HB   GLU  67          2HB       GLU  67 -12.921  -8.271  -9.626
 1247   1HG   GLU  67          1HG       GLU  67 -15.370  -8.220 -11.416
 1248   2HG   GLU  67          2HG       GLU  67 -14.762  -9.655 -10.599
 1249    H    CYS  68           H        CYS  68 -12.769  -5.195  -8.490
 1250    HA   CYS  68           HA       CYS  68 -10.009  -4.627  -9.498
 1251   1HB   CYS  68          1HB       CYS  68 -11.377  -3.412  -7.082
 1252   2HB   CYS  68          2HB       CYS  68  -9.936  -2.825  -7.912
 1253    HG   CYS  68           HG       CYS  68 -12.782  -2.208  -8.725
 1254    H    ASP  69           H        ASP  69  -8.359  -5.788  -8.610
 1255    HA   ASP  69           HA       ASP  69  -8.932  -7.682  -6.449
 1256   1HB   ASP  69          1HB       ASP  69  -7.437  -8.116  -8.484
 1257   2HB   ASP  69          2HB       ASP  69  -6.228  -7.119  -7.674
 1258    H    PHE  70           H        PHE  70  -6.768  -7.842  -4.907
 1259    HA   PHE  70           HA       PHE  70  -6.975  -5.511  -3.170
 1260   1HB   PHE  70          1HB       PHE  70  -6.677  -7.953  -2.435
 1261   2HB   PHE  70          2HB       PHE  70  -5.011  -7.823  -2.985
 1262    HD1  PHE  70           HD1      PHE  70  -3.583  -5.887  -1.992
 1263    HD2  PHE  70           HD2      PHE  70  -7.256  -7.287  -0.258
 1264    HE1  PHE  70           HE1      PHE  70  -2.931  -4.904   0.187
 1265    HE2  PHE  70           HE2      PHE  70  -6.598  -6.313   1.923
 1266    HZ   PHE  70           HZ       PHE  70  -4.438  -5.114   2.145
 1267    H    GLN  71           H        GLN  71  -4.744  -6.630  -5.616
 1268    HA   GLN  71           HA       GLN  71  -2.497  -4.962  -4.909
 1269   1HB   GLN  71          1HB       GLN  71  -3.453  -6.110  -7.543
 1270   2HB   GLN  71          2HB       GLN  71  -1.955  -5.193  -7.379
 1271   1HG   GLN  71          1HG       GLN  71  -1.182  -6.805  -5.652
 1272   2HG   GLN  71          2HG       GLN  71  -2.655  -7.744  -5.896
 1273   1HE2  GLN  71          2HE2      GLN  71  -1.315  -6.208  -8.727
 1274   2HE2  GLN  71          1HE2      GLN  71  -0.650  -7.609  -9.418
 1275    H    GLU  72           H        GLU  72  -5.466  -4.365  -6.749
 1276    HA   GLU  72           HA       GLU  72  -4.610  -1.739  -7.660
 1277   1HB   GLU  72          1HB       GLU  72  -7.423  -2.855  -7.412
 1278   2HB   GLU  72          2HB       GLU  72  -6.939  -1.451  -8.364
 1279   1HG   GLU  72          1HG       GLU  72  -5.777  -4.210  -8.808
 1280   2HG   GLU  72          2HG       GLU  72  -7.192  -3.615  -9.678
 1281    H    PHE  73           H        PHE  73  -5.965  -2.948  -4.721
 1282    HA   PHE  73           HA       PHE  73  -6.953  -0.332  -3.763
 1283   1HB   PHE  73          1HB       PHE  73  -7.912  -2.428  -2.852
 1284   2HB   PHE  73          2HB       PHE  73  -6.314  -2.916  -2.291
 1285    HD1  PHE  73           HD1      PHE  73  -8.711  -0.042  -2.046
 1286    HD2  PHE  73           HD2      PHE  73  -5.677  -2.375  -0.098
 1287    HE1  PHE  73           HE1      PHE  73  -9.071   1.239   0.047
 1288    HE2  PHE  73           HE2      PHE  73  -6.037  -1.094   1.995
 1289    HZ   PHE  73           HZ       PHE  73  -7.734   0.712   2.068
 1290    H    MET  74           H        MET  74  -3.902  -2.140  -3.369
 1291    HA   MET  74           HA       MET  74  -2.903  -0.123  -1.535
 1292   1HB   MET  74          1HB       MET  74  -1.265  -1.951  -3.315
 1293   2HB   MET  74          2HB       MET  74  -0.729  -1.154  -1.837
 1294   1HG   MET  74          1HG       MET  74  -2.806  -3.348  -2.083
 1295   2HG   MET  74          2HG       MET  74  -1.240  -3.453  -1.286
 1296   1HE   MET  74          1HE       MET  74  -0.492  -1.806   0.399
 1297   2HE   MET  74          2HE       MET  74  -1.410  -0.307   0.266
 1298   3HE   MET  74          3HE       MET  74  -1.477  -1.243   1.757
 1299    H    ALA  75           H        ALA  75  -2.211  -0.627  -5.077
 1300    HA   ALA  75           HA       ALA  75  -0.656   1.704  -5.396
 1301   1HB   ALA  75          1HB       ALA  75  -2.546   0.272  -7.270
 1302   2HB   ALA  75          2HB       ALA  75  -1.528   1.620  -7.778
 1303   3HB   ALA  75          3HB       ALA  75  -0.790   0.130  -7.192
 1304    H    PHE  76           H        PHE  76  -4.212   1.446  -5.887
 1305    HA   PHE  76           HA       PHE  76  -4.486   4.246  -6.430
 1306   1HB   PHE  76          1HB       PHE  76  -6.394   2.073  -5.599
 1307   2HB   PHE  76          2HB       PHE  76  -6.947   3.744  -5.528
 1308    HD1  PHE  76           HD1      PHE  76  -6.137   5.173  -7.733
 1309    HD2  PHE  76           HD2      PHE  76  -6.902   0.945  -7.593
 1310    HE1  PHE  76           HE1      PHE  76  -6.517   5.153 -10.178
 1311    HE2  PHE  76           HE2      PHE  76  -7.283   0.932 -10.035
 1312    HZ   PHE  76           HZ       PHE  76  -7.092   3.034 -11.330
 1313    H    VAL  77           H        VAL  77  -4.441   2.429  -3.423
 1314    HA   VAL  77           HA       VAL  77  -5.320   4.586  -1.723
 1315    HB   VAL  77           HB       VAL  77  -3.746   2.048  -1.262
 1316   1HG1  VAL  77          1HG1      VAL  77  -4.330   4.261   0.716
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.062   2.594   1.227
 1318   3HG1  VAL  77          3HG1      VAL  77  -2.787   3.473   0.384
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.350   2.261  -1.620
 1320   2HG2  VAL  77          2HG2      VAL  77  -5.734   1.234  -0.327
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.347   2.846   0.042
 1322    H    SER  78           H        SER  78  -2.180   3.671  -3.060
 1323    HA   SER  78           HA       SER  78  -0.622   5.451  -1.405
 1324   1HB   SER  78          1HB       SER  78   0.233   3.487  -2.808
 1325   2HB   SER  78          2HB       SER  78   0.097   4.555  -4.202
 1326    HG   SER  78           HG       SER  78   1.395   5.510  -1.920
 1327    H    MET  79           H        MET  79  -1.817   5.761  -4.778
 1328    HA   MET  79           HA       MET  79  -0.827   8.299  -5.359
 1329   1HB   MET  79          1HB       MET  79  -3.460   7.023  -6.122
 1330   2HB   MET  79          2HB       MET  79  -2.894   8.545  -6.810
 1331   1HG   MET  79          1HG       MET  79  -0.897   7.471  -7.681
 1332   2HG   MET  79          2HG       MET  79  -1.315   5.958  -6.876
 1333   1HE   MET  79          1HE       MET  79  -1.381   7.999  -9.919
 1334   2HE   MET  79          2HE       MET  79  -2.939   7.751 -10.721
 1335   3HE   MET  79          3HE       MET  79  -2.847   8.703  -9.241
 1336    H    VAL  80           H        VAL  80  -3.727   7.519  -3.451
 1337    HA   VAL  80           HA       VAL  80  -4.538  10.298  -3.235
 1338    HB   VAL  80           HB       VAL  80  -5.272   7.931  -1.482
 1339   1HG1  VAL  80          1HG1      VAL  80  -6.369  10.734  -1.776
 1340   2HG1  VAL  80          2HG1      VAL  80  -7.333   9.421  -1.101
 1341   3HG1  VAL  80          3HG1      VAL  80  -5.842   9.920  -0.303
 1342   1HG2  VAL  80          1HG2      VAL  80  -5.787   7.787  -3.986
 1343   2HG2  VAL  80          2HG2      VAL  80  -7.175   7.645  -2.906
 1344   3HG2  VAL  80          3HG2      VAL  80  -6.861   9.165  -3.743
 1345    H    THR  81           H        THR  81  -2.880   8.033  -1.006
 1346    HA   THR  81           HA       THR  81  -2.501   9.988   1.068
 1347    HB   THR  81           HB       THR  81  -0.682   8.338   1.799
 1348    HG1  THR  81           HG1      THR  81  -0.093   7.036   0.283
 1349   1HG2  THR  81          1HG2      THR  81  -3.045   8.282   2.593
 1350   2HG2  THR  81          2HG2      THR  81  -3.436   7.206   1.251
 1351   3HG2  THR  81          3HG2      THR  81  -2.317   6.678   2.508
 1352    H    THR  82           H        THR  82  -0.514   8.913  -1.671
 1353    HA   THR  82           HA       THR  82   1.774  10.534  -0.964
 1354    HB   THR  82           HB       THR  82   2.466  10.098  -3.342
 1355    HG1  THR  82           HG1      THR  82   1.069   9.300  -4.695
 1356   1HG2  THR  82          1HG2      THR  82   1.536   7.825  -1.583
 1357   2HG2  THR  82          2HG2      THR  82   2.465   7.555  -3.059
 1358   3HG2  THR  82          3HG2      THR  82   3.164   8.487  -1.734
 1359    H    ALA  83           H        ALA  83  -1.253  11.185  -2.547
 1360    HA   ALA  83           HA       ALA  83  -0.489  13.462  -4.098
 1361   1HB   ALA  83          1HB       ALA  83  -3.109  12.858  -2.687
 1362   2HB   ALA  83          2HB       ALA  83  -2.886  14.122  -3.897
 1363   3HB   ALA  83          3HB       ALA  83  -2.698  12.427  -4.347
 1364    H    CYS  84           H        CYS  84  -1.176  13.017  -0.683
 1365    HA   CYS  84           HA       CYS  84  -1.254  15.862  -0.073
 1366   1HB   CYS  84          1HB       CYS  84  -0.633  13.659   1.902
 1367   2HB   CYS  84          2HB       CYS  84  -1.454  15.193   2.193
 1368    HG   CYS  84           HG       CYS  84  -3.340  13.431   2.004
 1369    H    HIS  85           H        HIS  85   0.762  16.502  -1.167
 1370    HA   HIS  85           HA       HIS  85   3.331  15.522  -0.740
 1371   1HB   HIS  85          1HB       HIS  85   2.706  18.483  -0.713
 1372   2HB   HIS  85          2HB       HIS  85   4.158  17.689  -1.324
 1373    HD1  HIS  85           HD1      HIS  85   1.781  15.467  -2.483
 1374    HD2  HIS  85           HD2      HIS  85   2.664  19.386  -3.595
 1375    HE1  HIS  85           HE1      HIS  85   0.861  15.772  -4.823
 1376    H    GLU  86           H        GLU  86   1.233  16.982   1.566
 1377    HA   GLU  86           HA       GLU  86   3.376  17.717   3.435
 1378   1HB   GLU  86          1HB       GLU  86   1.497  18.217   4.984
 1379   2HB   GLU  86          2HB       GLU  86   1.299  19.018   3.425
 1380   1HG   GLU  86          1HG       GLU  86  -0.137  17.059   2.710
 1381   2HG   GLU  86          2HG       GLU  86  -0.083  16.499   4.381
 1382    H    PHE  87           H        PHE  87   2.850  14.838   2.441
 1383    HA   PHE  87           HA       PHE  87   1.890  13.287   4.625
 1384   1HB   PHE  87          1HB       PHE  87   2.726  11.410   3.494
 1385   2HB   PHE  87          2HB       PHE  87   2.456  12.560   2.192
 1386    HD1  PHE  87           HD1      PHE  87   4.748  14.351   2.269
 1387    HD2  PHE  87           HD2      PHE  87   4.601  10.112   2.978
 1388    HE1  PHE  87           HE1      PHE  87   7.123  14.157   1.608
 1389    HE2  PHE  87           HE2      PHE  87   6.981   9.924   2.315
 1390    HZ   PHE  87           HZ       PHE  87   8.242  11.945   1.629
 1391    H    PHE  88           H        PHE  88   5.009  14.770   4.013
 1392    HA   PHE  88           HA       PHE  88   6.169  13.540   6.459
 1393   1HB   PHE  88          1HB       PHE  88   7.227  14.879   4.020
 1394   2HB   PHE  88          2HB       PHE  88   8.085  15.284   5.503
 1395    HD1  PHE  88           HD1      PHE  88   6.402  12.048   4.691
 1396    HD2  PHE  88           HD2      PHE  88  10.129  14.119   5.212
 1397    HE1  PHE  88           HE1      PHE  88   7.618   9.886   4.576
 1398    HE2  PHE  88           HE2      PHE  88  11.344  11.963   5.100
 1399    HZ   PHE  88           HZ       PHE  88  10.093   9.850   4.783
 1400    H    GLU  89           H        GLU  89   5.039  16.609   5.157
 1401    HA   GLU  89           HA       GLU  89   5.695  17.986   7.704
 1402   1HB   GLU  89          1HB       GLU  89   6.130  19.009   5.390
 1403   2HB   GLU  89          2HB       GLU  89   4.381  19.199   5.266
 1404   1HG   GLU  89          1HG       GLU  89   4.453  20.428   7.477
 1405   2HG   GLU  89          2HG       GLU  89   6.212  20.404   7.356
 1406    H    HIS  90           H        HIS  90   3.963  16.402   8.635
 1407    HA   HIS  90           HA       HIS  90   1.205  16.698   8.023
 1408   1HB   HIS  90          1HB       HIS  90   2.495  16.102  10.706
 1409   2HB   HIS  90          2HB       HIS  90   0.799  15.828  10.308
 1410    HD1  HIS  90           HD1      HIS  90   0.229  13.666   9.149
 1411    HD2  HIS  90           HD2      HIS  90   4.324  14.443   9.089
 1412    HE1  HIS  90           HE1      HIS  90   1.337  11.596   8.199
 1413    H    GLU  91           H        GLU  91  -0.274  18.275   8.535
 1414    HA   GLU  91           HA       GLU  91   0.655  20.834   9.475
 1415   1HB   GLU  91          1HB       GLU  91  -1.370  20.322   7.956
 1416   2HB   GLU  91          2HB       GLU  91  -2.239  19.958   9.446
 1417   1HG   GLU  91          1HG       GLU  91  -2.673  22.264   8.984
 1418   2HG   GLU  91          2HG       GLU  91  -1.486  22.248  10.289
  Start of MODEL   16
    1   1H    MET   0          1H        MET   0  -8.360   7.141  12.359
    2   2H    MET   0          2H        MET   0  -8.254   8.590  13.234
    3   3H    MET   0          3H        MET   0  -7.554   7.172  13.854
    4    HA   MET   0           HA       MET   0  -9.577   7.568  15.031
    5   1HB   MET   0          1HB       MET   0 -10.893   7.542  12.298
    6   2HB   MET   0          2HB       MET   0 -11.704   7.760  13.848
    7   1HG   MET   0          1HG       MET   0 -10.112   9.778  14.175
    8   2HG   MET   0          2HG       MET   0  -9.815   9.644  12.441
    9   1HE   MET   0          1HE       MET   0 -11.780  11.157  15.122
   10   2HE   MET   0          2HE       MET   0 -13.477  11.148  14.651
   11   3HE   MET   0          3HE       MET   0 -12.690   9.641  15.113
   12    H    SER   1           H        SER   1 -10.125   5.705  12.009
   13    HA   SER   1           HA       SER   1 -10.983   3.392  13.550
   14   1HB   SER   1          1HB       SER   1 -11.508   2.406  11.491
   15   2HB   SER   1          2HB       SER   1 -11.656   4.121  11.116
   16    HG   SER   1           HG       SER   1 -10.140   2.400   9.913
   17    H    GLU   2           H        GLU   2  -9.874   1.193  13.109
   18    HA   GLU   2           HA       GLU   2  -7.186   1.317  14.058
   19   1HB   GLU   2          1HB       GLU   2  -8.282  -1.054  12.545
   20   2HB   GLU   2          2HB       GLU   2  -7.190  -1.037  13.931
   21   1HG   GLU   2          1HG       GLU   2  -9.116   0.012  15.251
   22   2HG   GLU   2          2HG       GLU   2 -10.150  -0.426  13.892
   23    H    LEU   3           H        LEU   3  -8.521   0.966  10.793
   24    HA   LEU   3           HA       LEU   3  -6.033   0.440   9.476
   25   1HB   LEU   3          1HB       LEU   3  -8.558   0.369   8.622
   26   2HB   LEU   3          2HB       LEU   3  -8.206   2.014   8.104
   27    HG   LEU   3           HG       LEU   3  -6.706  -0.503   7.315
   28   1HD1  LEU   3          1HD1      LEU   3  -8.878  -0.074   6.169
   29   2HD1  LEU   3          2HD1      LEU   3  -8.275   1.508   5.672
   30   3HD1  LEU   3          3HD1      LEU   3  -7.503   0.041   5.069
   31   1HD2  LEU   3          1HD2      LEU   3  -6.107   2.430   6.883
   32   2HD2  LEU   3          2HD2      LEU   3  -5.029   1.168   7.479
   33   3HD2  LEU   3          3HD2      LEU   3  -5.496   1.195   5.782
   34    H    GLU   4           H        GLU   4  -7.828   3.503   9.975
   35    HA   GLU   4           HA       GLU   4  -6.043   5.269   8.735
   36   1HB   GLU   4          1HB       GLU   4  -8.264   5.839   9.809
   37   2HB   GLU   4          2HB       GLU   4  -7.450   5.787  11.372
   38   1HG   GLU   4          1HG       GLU   4  -5.869   7.536  10.576
   39   2HG   GLU   4          2HG       GLU   4  -6.761   7.620   9.055
   40    H    LYS   5           H        LYS   5  -5.982   4.030  12.060
   41    HA   LYS   5           HA       LYS   5  -3.766   5.354  13.118
   42   1HB   LYS   5          1HB       LYS   5  -5.272   3.652  14.245
   43   2HB   LYS   5          2HB       LYS   5  -4.284   2.401  13.490
   44   1HG   LYS   5          1HG       LYS   5  -2.258   3.487  14.534
   45   2HG   LYS   5          2HG       LYS   5  -3.358   4.537  15.426
   46   1HD   LYS   5          1HD       LYS   5  -4.422   2.585  16.463
   47   2HD   LYS   5          2HD       LYS   5  -3.378   1.506  15.535
   48   1HE   LYS   5          1HE       LYS   5  -2.583   1.911  17.889
   49   2HE   LYS   5          2HE       LYS   5  -1.405   2.349  16.653
   50   1HZ   LYS   5          1HZ       LYS   5  -3.308   4.345  17.699
   51   2HZ   LYS   5          2HZ       LYS   5  -1.869   4.001  18.533
   52   3HZ   LYS   5          3HZ       LYS   5  -1.810   4.596  16.943
   53    H    ALA   6           H        ALA   6  -3.846   2.484  11.037
   54    HA   ALA   6           HA       ALA   6  -0.954   2.124  11.017
   55   1HB   ALA   6          1HB       ALA   6  -3.292   0.888   9.577
   56   2HB   ALA   6          2HB       ALA   6  -1.646   0.553   9.037
   57   3HB   ALA   6          3HB       ALA   6  -2.142   0.125  10.674
   58    H    MET   7           H        MET   7  -3.236   3.866   8.952
   59    HA   MET   7           HA       MET   7  -1.432   4.131   6.722
   60   1HB   MET   7          1HB       MET   7  -3.944   5.429   7.641
   61   2HB   MET   7          2HB       MET   7  -2.914   6.476   6.669
   62   1HG   MET   7          1HG       MET   7  -3.544   3.670   5.760
   63   2HG   MET   7          2HG       MET   7  -4.664   4.997   5.444
   64   1HE   MET   7          1HE       MET   7  -3.441   3.176   3.430
   65   2HE   MET   7          2HE       MET   7  -2.199   3.831   2.366
   66   3HE   MET   7          3HE       MET   7  -1.733   3.073   3.885
   67    H    VAL   8           H        VAL   8  -2.076   6.231   9.541
   68    HA   VAL   8           HA       VAL   8   0.009   8.111   8.902
   69    HB   VAL   8           HB       VAL   8  -1.014   7.541  11.690
   70   1HG1  VAL   8          1HG1      VAL   8   0.845   9.217  11.237
   71   2HG1  VAL   8          2HG1      VAL   8  -0.335  10.157  10.322
   72   3HG1  VAL   8          3HG1      VAL   8  -0.576   9.875  12.046
   73   1HG2  VAL   8          1HG2      VAL   8  -2.371   9.056   9.437
   74   2HG2  VAL   8          2HG2      VAL   8  -2.984   7.627  10.269
   75   3HG2  VAL   8          3HG2      VAL   8  -2.855   9.161  11.130
   76    H    ALA   9           H        ALA   9  -0.103   5.137  10.841
   77    HA   ALA   9           HA       ALA   9   2.451   5.355  12.073
   78   1HB   ALA   9          1HB       ALA   9   0.624   3.578  12.450
   79   2HB   ALA   9          2HB       ALA   9   1.298   2.757  11.043
   80   3HB   ALA   9          3HB       ALA   9   2.297   3.020  12.473
   81    H    LEU  10           H        LEU  10   1.505   3.874   8.959
   82    HA   LEU  10           HA       LEU  10   3.930   2.911   8.037
   83   1HB   LEU  10          1HB       LEU  10   1.657   4.315   6.659
   84   2HB   LEU  10          2HB       LEU  10   3.097   3.935   5.721
   85    HG   LEU  10           HG       LEU  10   1.593   1.884   7.376
   86   1HD1  LEU  10          1HD1      LEU  10   1.329   2.642   4.457
   87   2HD1  LEU  10          2HD1      LEU  10   0.733   1.119   5.116
   88   3HD1  LEU  10          3HD1      LEU  10   0.066   2.648   5.686
   89   1HD2  LEU  10          1HD2      LEU  10   3.951   1.815   5.508
   90   2HD2  LEU  10          2HD2      LEU  10   3.657   0.889   6.978
   91   3HD2  LEU  10          3HD2      LEU  10   2.847   0.442   5.483
   92    H    ILE  11           H        ILE  11   2.824   6.304   8.015
   93    HA   ILE  11           HA       ILE  11   5.173   7.358   6.746
   94    HB   ILE  11           HB       ILE  11   3.253   8.703   8.678
   95   1HG1  ILE  11          1HG1      ILE  11   3.307   8.751   5.644
   96   2HG1  ILE  11          2HG1      ILE  11   2.263   7.682   6.581
   97   1HG2  ILE  11          1HG2      ILE  11   5.299   9.798   6.726
   98   2HG2  ILE  11          2HG2      ILE  11   4.062  10.780   7.509
   99   3HG2  ILE  11          3HG2      ILE  11   5.304   9.987   8.478
  100   1HD1  ILE  11          1HD1      ILE  11   1.289   9.679   7.709
  101   2HD1  ILE  11          2HD1      ILE  11   2.272  10.713   6.675
  102   3HD1  ILE  11          3HD1      ILE  11   1.020   9.692   5.967
  103    H    ASP  12           H        ASP  12   4.253   6.768  10.118
  104    HA   ASP  12           HA       ASP  12   6.346   7.969  11.539
  105   1HB   ASP  12          1HB       ASP  12   4.369   6.635  12.451
  106   2HB   ASP  12          2HB       ASP  12   5.345   5.192  12.180
  107    H    VAL  13           H        VAL  13   6.263   4.625  10.246
  108    HA   VAL  13           HA       VAL  13   9.089   4.213  10.824
  109    HB   VAL  13           HB       VAL  13   7.090   2.593   9.202
  110   1HG1  VAL  13          1HG1      VAL  13   9.956   2.048  10.016
  111   2HG1  VAL  13          2HG1      VAL  13   8.836   0.758   9.579
  112   3HG1  VAL  13          3HG1      VAL  13   9.260   1.996   8.397
  113   1HG2  VAL  13          1HG2      VAL  13   6.729   2.863  11.708
  114   2HG2  VAL  13          2HG2      VAL  13   6.922   1.199  11.154
  115   3HG2  VAL  13          3HG2      VAL  13   8.266   2.031  11.940
  116    H    PHE  14           H        PHE  14   7.299   4.733   7.753
  117    HA   PHE  14           HA       PHE  14   9.523   4.435   6.078
  118   1HB   PHE  14          1HB       PHE  14   7.203   4.835   5.257
  119   2HB   PHE  14          2HB       PHE  14   7.348   6.526   5.744
  120    HD1  PHE  14           HD1      PHE  14   9.052   7.999   4.663
  121    HD2  PHE  14           HD2      PHE  14   8.267   4.014   3.263
  122    HE1  PHE  14           HE1      PHE  14  10.205   8.521   2.531
  123    HE2  PHE  14           HE2      PHE  14   9.419   4.539   1.129
  124    HZ   PHE  14           HZ       PHE  14  10.387   6.792   0.764
  125    H    HIS  15           H        HIS  15   8.601   7.165   8.108
  126    HA   HIS  15           HA       HIS  15  10.717   8.897   7.063
  127   1HB   HIS  15          1HB       HIS  15   8.546   9.776   7.962
  128   2HB   HIS  15          2HB       HIS  15   9.049   9.246   9.568
  129    HD1  HIS  15           HD1      HIS  15  10.423  11.425   6.746
  130    HD2  HIS  15           HD2      HIS  15  10.526  11.160  10.906
  131    HE1  HIS  15           HE1      HIS  15  11.742  13.427   7.557
  132    H    GLN  16           H        GLN  16  10.304   6.681   9.757
  133    HA   GLN  16           HA       GLN  16  12.358   7.562  11.460
  134   1HB   GLN  16          1HB       GLN  16  10.918   5.741  12.152
  135   2HB   GLN  16          2HB       GLN  16  11.448   4.740  10.802
  136   1HG   GLN  16          1HG       GLN  16  13.671   4.542  11.730
  137   2HG   GLN  16          2HG       GLN  16  13.311   5.738  12.976
  138   1HE2  GLN  16          2HE2      GLN  16  14.091   3.612  14.248
  139   2HE2  GLN  16          1HE2      GLN  16  12.836   2.591  14.760
  140    H    TYR  17           H        TYR  17  12.635   5.435   8.602
  141    HA   TYR  17           HA       TYR  17  15.515   5.201   8.873
  142   1HB   TYR  17          1HB       TYR  17  13.549   4.578   6.663
  143   2HB   TYR  17          2HB       TYR  17  15.288   4.411   6.416
  144    HD1  TYR  17           HD1      TYR  17  12.595   3.444   8.840
  145    HD2  TYR  17           HD2      TYR  17  16.330   2.390   6.998
  146    HE1  TYR  17           HE1      TYR  17  12.539   1.245   9.983
  147    HE2  TYR  17           HE2      TYR  17  16.275   0.191   8.142
  148    HH   TYR  17           HH       TYR  17  14.615  -1.323   9.133
  149    H    SER  18           H        SER  18  13.327   7.207   6.912
  150    HA   SER  18           HA       SER  18  15.663   8.719   5.853
  151   1HB   SER  18          1HB       SER  18  13.991   9.784   4.380
  152   2HB   SER  18          2HB       SER  18  13.923   8.026   4.260
  153    HG   SER  18           HG       SER  18  12.193   8.121   5.800
  154    H    GLY  19           H        GLY  19  15.714   9.344   8.419
  155   1HA   GLY  19          1HA       GLY  19  14.202  11.927   8.700
  156   2HA   GLY  19          2HA       GLY  19  14.608  10.887  10.071
  157    H    ARG  20           H        ARG  20  17.177  10.409   8.262
  158    HA   ARG  20           HA       ARG  20  18.947  12.189   9.742
  159   1HB   ARG  20          1HB       ARG  20  19.612  10.782   7.154
  160   2HB   ARG  20          2HB       ARG  20  20.689  11.187   8.489
  161   1HG   ARG  20          1HG       ARG  20  18.464   9.127   8.539
  162   2HG   ARG  20          2HG       ARG  20  20.196   8.798   8.557
  163   1HD   ARG  20          1HD       ARG  20  20.289  10.209  10.695
  164   2HD   ARG  20          2HD       ARG  20  18.529  10.103  10.717
  165    HE   ARG  20           HE       ARG  20  19.319   7.471  10.457
  166   1HH1  ARG  20          1HH1      ARG  20  21.760   8.741  11.940
  167   2HH1  ARG  20          2HH1      ARG  20  21.368   8.310  13.571
  168   1HH2  ARG  20          1HH2      ARG  20  18.082   7.472  12.842
  169   2HH2  ARG  20          2HH2      ARG  20  19.287   7.589  14.082
  170    H    GLU  21           H        GLU  21  17.369  12.418   6.565
  171    HA   GLU  21           HA       GLU  21  18.174  15.267   6.580
  172   1HB   GLU  21          1HB       GLU  21  18.838  13.357   4.312
  173   2HB   GLU  21          2HB       GLU  21  18.868  15.109   4.147
  174   1HG   GLU  21          1HG       GLU  21  21.105  14.624   4.647
  175   2HG   GLU  21          2HG       GLU  21  20.456  15.036   6.232
  176    H    GLY  22           H        GLY  22  16.397  12.698   4.847
  177   1HA   GLY  22          1HA       GLY  22  14.356  12.826   3.675
  178   2HA   GLY  22          2HA       GLY  22  13.884  13.926   4.964
  179    H    ASP  23           H        ASP  23  16.630  15.019   3.286
  180    HA   ASP  23           HA       ASP  23  15.529  17.449   2.433
  181   1HB   ASP  23          1HB       ASP  23  17.990  16.757   2.380
  182   2HB   ASP  23          2HB       ASP  23  17.637  15.960   0.847
  183    H    LYS  24           H        LYS  24  16.129  14.644   0.274
  184    HA   LYS  24           HA       LYS  24  14.095  15.689  -1.607
  185   1HB   LYS  24          1HB       LYS  24  15.903  13.249  -1.722
  186   2HB   LYS  24          2HB       LYS  24  14.796  13.732  -3.006
  187   1HG   LYS  24          1HG       LYS  24  15.982  15.801  -3.356
  188   2HG   LYS  24          2HG       LYS  24  16.973  15.538  -1.919
  189   1HD   LYS  24          1HD       LYS  24  17.862  13.445  -3.006
  190   2HD   LYS  24          2HD       LYS  24  17.004  13.909  -4.476
  191   1HE   LYS  24          1HE       LYS  24  18.255  16.047  -4.518
  192   2HE   LYS  24          2HE       LYS  24  19.135  15.550  -3.072
  193   1HZ   LYS  24          1HZ       LYS  24  19.861  13.560  -4.349
  194   2HZ   LYS  24          2HZ       LYS  24  19.177  14.256  -5.741
  195   3HZ   LYS  24          3HZ       LYS  24  20.467  15.026  -4.947
  196    H    HIS  25           H        HIS  25  12.474  13.998  -2.424
  197    HA   HIS  25           HA       HIS  25  11.465  12.302  -0.155
  198   1HB   HIS  25          1HB       HIS  25   9.210  12.658  -1.099
  199   2HB   HIS  25          2HB       HIS  25   9.959  14.200  -0.680
  200    HD1  HIS  25           HD1      HIS  25  10.790  15.707  -2.647
  201    HD2  HIS  25           HD2      HIS  25   8.792  12.259  -3.871
  202    HE1  HIS  25           HE1      HIS  25  10.270  16.016  -5.106
  203    H    LYS  26           H        LYS  26  13.387  11.286  -1.787
  204    HA   LYS  26           HA       LYS  26  11.879   9.368  -3.514
  205   1HB   LYS  26          1HB       LYS  26  14.586  10.605  -4.090
  206   2HB   LYS  26          2HB       LYS  26  13.807   9.356  -5.062
  207   1HG   LYS  26          1HG       LYS  26  12.014  10.823  -5.673
  208   2HG   LYS  26          2HG       LYS  26  12.515  12.031  -4.487
  209   1HD   LYS  26          1HD       LYS  26  14.551  12.485  -5.714
  210   2HD   LYS  26          2HD       LYS  26  14.226  11.155  -6.828
  211   1HE   LYS  26          1HE       LYS  26  12.160  12.309  -7.576
  212   2HE   LYS  26          2HE       LYS  26  12.538  13.653  -6.499
  213   1HZ   LYS  26          1HZ       LYS  26  14.805  13.083  -8.041
  214   2HZ   LYS  26          2HZ       LYS  26  13.476  13.199  -9.092
  215   3HZ   LYS  26          3HZ       LYS  26  13.854  14.488  -8.050
  216    H    LEU  27           H        LEU  27  12.703   7.227  -3.486
  217    HA   LEU  27           HA       LEU  27  14.834   6.658  -1.447
  218   1HB   LEU  27          1HB       LEU  27  12.461   6.074  -0.728
  219   2HB   LEU  27          2HB       LEU  27  12.423   4.924  -2.060
  220    HG   LEU  27           HG       LEU  27  14.620   3.975  -1.034
  221   1HD1  LEU  27          1HD1      LEU  27  13.545   5.653   1.251
  222   2HD1  LEU  27          2HD1      LEU  27  14.594   4.262   1.511
  223   3HD1  LEU  27          3HD1      LEU  27  15.178   5.642   0.589
  224   1HD2  LEU  27          1HD2      LEU  27  12.375   2.855  -1.005
  225   2HD2  LEU  27          2HD2      LEU  27  13.351   2.485   0.415
  226   3HD2  LEU  27          3HD2      LEU  27  12.039   3.656   0.528
  227    H    LYS  28           H        LYS  28  16.359   5.078  -2.101
  228    HA   LYS  28           HA       LYS  28  16.265   4.417  -4.988
  229   1HB   LYS  28          1HB       LYS  28  18.476   4.007  -2.947
  230   2HB   LYS  28          2HB       LYS  28  18.621   3.742  -4.685
  231   1HG   LYS  28          1HG       LYS  28  17.785   6.237  -4.857
  232   2HG   LYS  28          2HG       LYS  28  18.332   6.338  -3.183
  233   1HD   LYS  28          1HD       LYS  28  20.017   5.486  -5.560
  234   2HD   LYS  28          2HD       LYS  28  20.130   7.026  -4.709
  235   1HE   LYS  28          1HE       LYS  28  20.715   4.280  -3.565
  236   2HE   LYS  28          2HE       LYS  28  21.884   5.557  -3.891
  237   1HZ   LYS  28          1HZ       LYS  28  19.607   5.855  -2.012
  238   2HZ   LYS  28          2HZ       LYS  28  21.169   5.390  -1.533
  239   3HZ   LYS  28          3HZ       LYS  28  20.915   6.918  -2.224
  240    H    LYS  29           H        LYS  29  16.574   2.211  -5.730
  241    HA   LYS  29           HA       LYS  29  15.033   0.246  -4.390
  242   1HB   LYS  29          1HB       LYS  29  15.879  -1.328  -6.012
  243   2HB   LYS  29          2HB       LYS  29  15.588   0.207  -6.815
  244   1HG   LYS  29          1HG       LYS  29  18.311  -0.757  -5.861
  245   2HG   LYS  29          2HG       LYS  29  17.727  -0.851  -7.513
  246   1HD   LYS  29          1HD       LYS  29  17.333   1.725  -7.276
  247   2HD   LYS  29          2HD       LYS  29  18.448   1.604  -5.919
  248   1HE   LYS  29          1HE       LYS  29  20.063   0.431  -7.481
  249   2HE   LYS  29          2HE       LYS  29  18.985   0.875  -8.804
  250   1HZ   LYS  29          1HZ       LYS  29  19.727   3.007  -6.971
  251   2HZ   LYS  29          2HZ       LYS  29  20.970   2.419  -7.970
  252   3HZ   LYS  29          3HZ       LYS  29  19.546   3.039  -8.658
  253    H    SER  30           H        SER  30  18.527   0.818  -4.351
  254    HA   SER  30           HA       SER  30  19.324  -1.507  -2.951
  255   1HB   SER  30          1HB       SER  30  20.499   1.279  -2.890
  256   2HB   SER  30          2HB       SER  30  21.301  -0.163  -2.274
  257    HG   SER  30           HG       SER  30  21.797   0.461  -4.504
  258    H    GLU  31           H        GLU  31  18.199   1.635  -1.710
  259    HA   GLU  31           HA       GLU  31  18.722   0.918   1.027
  260   1HB   GLU  31          1HB       GLU  31  16.934   3.080  -0.134
  261   2HB   GLU  31          2HB       GLU  31  17.333   2.936   1.579
  262   1HG   GLU  31          1HG       GLU  31  19.409   3.192  -0.613
  263   2HG   GLU  31          2HG       GLU  31  18.796   4.557   0.321
  264    H    LEU  32           H        LEU  32  15.979   0.716  -1.148
  265    HA   LEU  32           HA       LEU  32  13.969   0.040   0.787
  266   1HB   LEU  32          1HB       LEU  32  13.311   0.759  -1.436
  267   2HB   LEU  32          2HB       LEU  32  14.216  -0.556  -2.179
  268    HG   LEU  32           HG       LEU  32  12.704  -2.207  -1.239
  269   1HD1  LEU  32          1HD1      LEU  32  11.621   0.175   0.268
  270   2HD1  LEU  32          2HD1      LEU  32  10.623  -1.254   0.001
  271   3HD1  LEU  32          3HD1      LEU  32  12.127  -1.387   0.903
  272   1HD2  LEU  32          1HD2      LEU  32  12.066  -0.870  -3.321
  273   2HD2  LEU  32          2HD2      LEU  32  10.737  -1.676  -2.487
  274   3HD2  LEU  32          3HD2      LEU  32  10.987   0.056  -2.278
  275    H    LYS  33           H        LYS  33  16.172  -1.986  -1.205
  276    HA   LYS  33           HA       LYS  33  15.112  -4.460  -0.569
  277   1HB   LYS  33          1HB       LYS  33  17.102  -4.033  -2.061
  278   2HB   LYS  33          2HB       LYS  33  18.086  -3.862  -0.608
  279   1HG   LYS  33          1HG       LYS  33  17.496  -6.146   0.083
  280   2HG   LYS  33          2HG       LYS  33  16.479  -6.326  -1.348
  281   1HD   LYS  33          1HD       LYS  33  18.461  -5.962  -2.790
  282   2HD   LYS  33          2HD       LYS  33  19.471  -5.831  -1.350
  283   1HE   LYS  33          1HE       LYS  33  18.645  -8.144  -0.697
  284   2HE   LYS  33          2HE       LYS  33  17.933  -8.255  -2.307
  285   1HZ   LYS  33          1HZ       LYS  33  20.149  -7.802  -3.235
  286   2HZ   LYS  33          2HZ       LYS  33  20.801  -7.843  -1.666
  287   3HZ   LYS  33          3HZ       LYS  33  20.102  -9.239  -2.330
  288    H    GLU  34           H        GLU  34  17.722  -2.811   1.205
  289    HA   GLU  34           HA       GLU  34  17.908  -4.542   3.397
  290   1HB   GLU  34          1HB       GLU  34  19.371  -2.530   3.004
  291   2HB   GLU  34          2HB       GLU  34  18.054  -1.512   3.585
  292   1HG   GLU  34          1HG       GLU  34  19.117  -3.796   5.255
  293   2HG   GLU  34          2HG       GLU  34  19.876  -2.205   5.292
  294    H    LEU  35           H        LEU  35  15.463  -2.023   2.831
  295    HA   LEU  35           HA       LEU  35  14.267  -2.260   5.458
  296   1HB   LEU  35          1HB       LEU  35  13.430  -1.081   2.824
  297   2HB   LEU  35          2HB       LEU  35  12.192  -1.331   4.051
  298    HG   LEU  35           HG       LEU  35  14.769   0.052   4.804
  299   1HD1  LEU  35          1HD1      LEU  35  12.369   1.359   3.487
  300   2HD1  LEU  35          2HD1      LEU  35  13.701   2.225   4.251
  301   3HD1  LEU  35          3HD1      LEU  35  13.993   1.250   2.810
  302   1HD2  LEU  35          1HD2      LEU  35  11.885   0.287   5.733
  303   2HD2  LEU  35          2HD2      LEU  35  13.173  -0.567   6.582
  304   3HD2  LEU  35          3HD2      LEU  35  13.243   1.185   6.407
  305    H    ILE  36           H        ILE  36  13.452  -3.807   2.310
  306    HA   ILE  36           HA       ILE  36  11.208  -5.302   3.161
  307    HB   ILE  36           HB       ILE  36  13.420  -6.180   1.290
  308   1HG1  ILE  36          1HG1      ILE  36  10.820  -4.709   0.740
  309   2HG1  ILE  36          2HG1      ILE  36  12.413  -3.958   0.744
  310   1HG2  ILE  36          1HG2      ILE  36  10.521  -7.034   1.610
  311   2HG2  ILE  36          2HG2      ILE  36  11.574  -7.547   0.292
  312   3HG2  ILE  36          3HG2      ILE  36  11.940  -8.023   1.948
  313   1HD1  ILE  36          1HD1      ILE  36  13.108  -5.606  -1.035
  314   2HD1  ILE  36          2HD1      ILE  36  11.427  -6.131  -1.120
  315   3HD1  ILE  36          3HD1      ILE  36  11.856  -4.475  -1.549
  316    H    ASN  37           H        ASN  37  14.670  -5.914   3.613
  317    HA   ASN  37           HA       ASN  37  14.453  -8.580   4.583
  318   1HB   ASN  37          1HB       ASN  37  16.567  -7.451   3.869
  319   2HB   ASN  37          2HB       ASN  37  16.524  -6.515   5.363
  320   1HD2  ASN  37          2HD2      ASN  37  18.418  -8.747   4.374
  321   2HD2  ASN  37          1HD2      ASN  37  18.445  -9.855   5.660
  322    H    ASN  38           H        ASN  38  14.408  -5.475   6.357
  323    HA   ASN  38           HA       ASN  38  13.935  -6.957   8.899
  324   1HB   ASN  38          1HB       ASN  38  15.626  -5.129   8.815
  325   2HB   ASN  38          2HB       ASN  38  14.330  -3.991   8.443
  326   1HD2  ASN  38          2HD2      ASN  38  16.081  -5.292  11.013
  327   2HD2  ASN  38          1HD2      ASN  38  14.985  -4.960  12.266
  328    H    GLU  39           H        GLU  39  12.148  -5.139   6.523
  329    HA   GLU  39           HA       GLU  39   9.967  -4.551   8.452
  330   1HB   GLU  39          1HB       GLU  39  10.257  -3.954   5.495
  331   2HB   GLU  39          2HB       GLU  39   8.901  -3.441   6.498
  332   1HG   GLU  39          1HG       GLU  39  11.763  -2.765   7.195
  333   2HG   GLU  39          2HG       GLU  39  10.772  -1.726   6.170
  334    H    LEU  40           H        LEU  40  10.693  -6.776   5.818
  335    HA   LEU  40           HA       LEU  40   7.995  -8.048   6.218
  336   1HB   LEU  40          1HB       LEU  40   9.597  -7.445   3.775
  337   2HB   LEU  40          2HB       LEU  40   8.832  -9.030   3.795
  338    HG   LEU  40           HG       LEU  40   6.647  -7.971   4.258
  339   1HD1  LEU  40          1HD1      LEU  40   8.336  -5.469   4.235
  340   2HD1  LEU  40          2HD1      LEU  40   6.612  -5.406   3.866
  341   3HD1  LEU  40          3HD1      LEU  40   7.155  -5.991   5.435
  342   1HD2  LEU  40          1HD2      LEU  40   7.460  -8.350   1.914
  343   2HD2  LEU  40          2HD2      LEU  40   6.316  -7.015   2.047
  344   3HD2  LEU  40          3HD2      LEU  40   8.042  -6.685   1.891
  345    H    SER  41           H        SER  41  10.491  -8.462   7.738
  346    HA   SER  41           HA       SER  41  11.730 -10.933   6.915
  347   1HB   SER  41          1HB       SER  41  12.944 -10.767   8.888
  348   2HB   SER  41          2HB       SER  41  12.430  -9.092   8.709
  349    HG   SER  41           HG       SER  41  10.456 -10.219   9.914
  350    H    HIS  42           H        HIS  42   8.814 -10.177   8.745
  351    HA   HIS  42           HA       HIS  42   8.523 -12.851   9.841
  352   1HB   HIS  42          1HB       HIS  42   7.430 -10.800  10.805
  353   2HB   HIS  42          2HB       HIS  42   6.363 -10.772   9.400
  354    HD1  HIS  42           HD1      HIS  42   4.342 -12.266   9.474
  355    HD2  HIS  42           HD2      HIS  42   7.152 -13.298  12.376
  356    HE1  HIS  42           HE1      HIS  42   3.271 -14.063  10.903
  357    H    PHE  43           H        PHE  43   6.927 -11.114   7.145
  358    HA   PHE  43           HA       PHE  43   5.377 -13.334   6.253
  359   1HB   PHE  43          1HB       PHE  43   6.459 -10.912   4.793
  360   2HB   PHE  43          2HB       PHE  43   5.386 -12.088   4.033
  361    HD1  PHE  43           HD1      PHE  43   3.103 -12.513   5.036
  362    HD2  PHE  43           HD2      PHE  43   5.618  -9.269   6.302
  363    HE1  PHE  43           HE1      PHE  43   1.147 -11.404   6.077
  364    HE2  PHE  43           HE2      PHE  43   3.660  -8.160   7.344
  365    HZ   PHE  43           HZ       PHE  43   1.424  -9.227   7.231
  366    H    LEU  44           H        LEU  44   8.732 -12.476   5.759
  367    HA   LEU  44           HA       LEU  44   9.435 -13.904   3.486
  368   1HB   LEU  44          1HB       LEU  44  10.855 -12.613   5.365
  369   2HB   LEU  44          2HB       LEU  44  11.183 -14.253   5.904
  370    HG   LEU  44           HG       LEU  44  12.938 -13.582   4.377
  371   1HD1  LEU  44          1HD1      LEU  44  11.840 -15.926   4.237
  372   2HD1  LEU  44          2HD1      LEU  44  11.171 -15.358   2.705
  373   3HD1  LEU  44          3HD1      LEU  44  12.917 -15.433   2.932
  374   1HD2  LEU  44          1HD2      LEU  44  11.168 -11.939   3.163
  375   2HD2  LEU  44          2HD2      LEU  44  12.638 -12.493   2.368
  376   3HD2  LEU  44          3HD2      LEU  44  11.103 -13.283   2.024
  377    H    GLU  45           H        GLU  45   8.515 -15.190   6.623
  378    HA   GLU  45           HA       GLU  45   9.335 -17.912   5.984
  379   1HB   GLU  45          1HB       GLU  45   7.573 -16.751   8.155
  380   2HB   GLU  45          2HB       GLU  45   7.944 -18.472   8.027
  381   1HG   GLU  45          1HG       GLU  45  10.384 -17.893   8.096
  382   2HG   GLU  45          2HG       GLU  45   9.933 -16.214   8.396
  383    H    GLU  46           H        GLU  46   6.336 -16.044   5.841
  384    HA   GLU  46           HA       GLU  46   4.823 -18.395   4.872
  385   1HB   GLU  46          1HB       GLU  46   3.927 -15.513   5.174
  386   2HB   GLU  46          2HB       GLU  46   2.889 -16.920   4.939
  387   1HG   GLU  46          1HG       GLU  46   3.729 -17.866   7.081
  388   2HG   GLU  46          2HG       GLU  46   4.686 -16.405   7.327
  389    H    ILE  47           H        ILE  47   6.669 -18.170   3.027
  390    HA   ILE  47           HA       ILE  47   5.451 -16.606   0.760
  391    HB   ILE  47           HB       ILE  47   8.348 -17.429   1.138
  392   1HG1  ILE  47          1HG1      ILE  47   7.801 -15.640   2.687
  393   2HG1  ILE  47          2HG1      ILE  47   8.750 -14.970   1.366
  394   1HG2  ILE  47          1HG2      ILE  47   6.924 -15.830  -1.002
  395   2HG2  ILE  47          2HG2      ILE  47   8.679 -15.895  -0.832
  396   3HG2  ILE  47          3HG2      ILE  47   7.773 -17.363  -1.200
  397   1HD1  ILE  47          1HD1      ILE  47   6.394 -14.464   0.303
  398   2HD1  ILE  47          2HD1      ILE  47   5.825 -14.629   1.963
  399   3HD1  ILE  47          3HD1      ILE  47   7.028 -13.407   1.562
  400    H    LYS  48           H        LYS  48   4.338 -18.099  -0.454
  401    HA   LYS  48           HA       LYS  48   5.349 -20.871  -0.597
  402   1HB   LYS  48          1HB       LYS  48   2.839 -20.062  -0.397
  403   2HB   LYS  48          2HB       LYS  48   2.953 -19.882  -2.146
  404   1HG   LYS  48          1HG       LYS  48   3.594 -22.426  -0.616
  405   2HG   LYS  48          2HG       LYS  48   2.088 -22.120  -1.482
  406   1HD   LYS  48          1HD       LYS  48   3.596 -21.671  -3.542
  407   2HD   LYS  48          2HD       LYS  48   4.865 -22.469  -2.612
  408   1HE   LYS  48          1HE       LYS  48   3.446 -24.467  -2.369
  409   2HE   LYS  48          2HE       LYS  48   2.164 -23.673  -3.283
  410   1HZ   LYS  48          1HZ       LYS  48   4.301 -23.389  -4.899
  411   2HZ   LYS  48          2HZ       LYS  48   4.590 -24.914  -4.216
  412   3HZ   LYS  48          3HZ       LYS  48   3.135 -24.616  -5.041
  413    H    GLU  49           H        GLU  49   4.387 -18.339  -2.957
  414    HA   GLU  49           HA       GLU  49   5.734 -19.704  -5.143
  415   1HB   GLU  49          1HB       GLU  49   4.595 -16.904  -4.887
  416   2HB   GLU  49          2HB       GLU  49   5.253 -17.563  -6.385
  417   1HG   GLU  49          1HG       GLU  49   2.890 -17.930  -6.485
  418   2HG   GLU  49          2HG       GLU  49   3.611 -19.494  -6.109
  419    H    GLN  50           H        GLN  50   7.961 -19.844  -5.001
  420    HA   GLN  50           HA       GLN  50   9.525 -17.658  -3.818
  421   1HB   GLN  50          1HB       GLN  50  10.431 -20.179  -5.244
  422   2HB   GLN  50          2HB       GLN  50  11.463 -19.093  -4.313
  423   1HG   GLN  50          1HG       GLN  50   9.037 -20.464  -3.132
  424   2HG   GLN  50          2HG       GLN  50  10.658 -21.158  -3.063
  425   1HE2  GLN  50          1HE2      GLN  50   8.818 -19.932  -0.890
  426   2HE2  GLN  50          2HE2      GLN  50   9.820 -18.810  -0.104
  427    H    GLU  51           H        GLU  51   8.519 -18.700  -6.985
  428    HA   GLU  51           HA       GLU  51  10.580 -17.227  -8.416
  429   1HB   GLU  51          1HB       GLU  51   7.892 -18.201  -9.443
  430   2HB   GLU  51          2HB       GLU  51   9.278 -17.728 -10.426
  431   1HG   GLU  51          1HG       GLU  51   9.277 -20.015  -8.434
  432   2HG   GLU  51          2HG       GLU  51   9.095 -20.201 -10.179
  433    H    VAL  52           H        VAL  52   7.562 -16.325  -6.947
  434    HA   VAL  52           HA       VAL  52   7.231 -13.913  -8.585
  435    HB   VAL  52           HB       VAL  52   6.033 -14.808  -5.942
  436   1HG1  VAL  52          1HG1      VAL  52   5.613 -12.276  -7.548
  437   2HG1  VAL  52          2HG1      VAL  52   4.428 -12.868  -6.384
  438   3HG1  VAL  52          3HG1      VAL  52   6.045 -12.416  -5.844
  439   1HG2  VAL  52          1HG2      VAL  52   5.389 -15.927  -8.158
  440   2HG2  VAL  52          2HG2      VAL  52   4.064 -15.249  -7.211
  441   3HG2  VAL  52          3HG2      VAL  52   4.682 -14.376  -8.613
  442    H    VAL  53           H        VAL  53   8.341 -14.559  -5.214
  443    HA   VAL  53           HA       VAL  53   9.148 -11.857  -4.733
  444    HB   VAL  53           HB       VAL  53  10.152 -14.470  -3.557
  445   1HG1  VAL  53          1HG1      VAL  53  10.704 -11.587  -2.830
  446   2HG1  VAL  53          2HG1      VAL  53  10.909 -12.906  -1.677
  447   3HG1  VAL  53          3HG1      VAL  53  11.873 -12.867  -3.154
  448   1HG2  VAL  53          1HG2      VAL  53   8.078 -12.423  -2.733
  449   2HG2  VAL  53          2HG2      VAL  53   7.847 -14.150  -3.007
  450   3HG2  VAL  53          3HG2      VAL  53   8.750 -13.594  -1.598
  451    H    ASP  54           H        ASP  54  10.758 -14.576  -6.292
  452    HA   ASP  54           HA       ASP  54  13.395 -13.530  -6.338
  453   1HB   ASP  54          1HB       ASP  54  11.924 -15.323  -8.279
  454   2HB   ASP  54          2HB       ASP  54  13.642 -14.955  -8.423
  455    H    LYS  55           H        LYS  55  10.678 -13.056  -8.615
  456    HA   LYS  55           HA       LYS  55  12.232 -11.427 -10.423
  457   1HB   LYS  55          1HB       LYS  55   9.238 -11.701 -10.039
  458   2HB   LYS  55          2HB       LYS  55   9.979 -10.773 -11.345
  459   1HG   LYS  55          1HG       LYS  55  11.155 -12.792 -12.127
  460   2HG   LYS  55          2HG       LYS  55  10.431 -13.726 -10.818
  461   1HD   LYS  55          1HD       LYS  55   8.201 -13.338 -11.707
  462   2HD   LYS  55          2HD       LYS  55   8.847 -12.265 -12.949
  463   1HE   LYS  55          1HE       LYS  55  10.237 -14.221 -13.770
  464   2HE   LYS  55          2HE       LYS  55   9.313 -15.245 -12.671
  465   1HZ   LYS  55          1HZ       LYS  55   7.624 -13.565 -14.239
  466   2HZ   LYS  55          2HZ       LYS  55   8.607 -14.544 -15.219
  467   3HZ   LYS  55          3HZ       LYS  55   7.593 -15.250 -14.053
  468    H    VAL  56           H        VAL  56  10.497 -10.716  -7.461
  469    HA   VAL  56           HA       VAL  56  10.276  -7.847  -7.837
  470    HB   VAL  56           HB       VAL  56  10.585  -9.477  -5.298
  471   1HG1  VAL  56          1HG1      VAL  56   9.757  -6.623  -5.873
  472   2HG1  VAL  56          2HG1      VAL  56   9.368  -7.433  -4.356
  473   3HG1  VAL  56          3HG1      VAL  56  11.052  -7.181  -4.814
  474   1HG2  VAL  56          1HG2      VAL  56   8.614 -10.003  -6.866
  475   2HG2  VAL  56          2HG2      VAL  56   8.202  -9.557  -5.211
  476   3HG2  VAL  56          3HG2      VAL  56   8.039  -8.375  -6.510
  477    H    MET  57           H        MET  57  12.632  -9.815  -5.983
  478    HA   MET  57           HA       MET  57  14.422  -7.731  -5.414
  479   1HB   MET  57          1HB       MET  57  15.044 -10.646  -5.970
  480   2HB   MET  57          2HB       MET  57  16.138  -9.509  -5.181
  481   1HG   MET  57          1HG       MET  57  14.193  -9.096  -3.520
  482   2HG   MET  57          2HG       MET  57  13.503 -10.582  -4.174
  483   1HE   MET  57          1HE       MET  57  13.785 -10.304  -1.454
  484   2HE   MET  57          2HE       MET  57  15.056 -11.182  -0.606
  485   3HE   MET  57          3HE       MET  57  15.323  -9.509  -1.090
  486    H    GLU  58           H        GLU  58  13.894  -9.425  -8.430
  487    HA   GLU  58           HA       GLU  58  16.369  -8.324  -9.626
  488   1HB   GLU  58          1HB       GLU  58  15.408 -10.639 -10.226
  489   2HB   GLU  58          2HB       GLU  58  14.128  -9.769 -11.072
  490   1HG   GLU  58          1HG       GLU  58  15.779 -10.215 -12.729
  491   2HG   GLU  58          2HG       GLU  58  15.998  -8.518 -12.301
  492    H    THR  59           H        THR  59  12.887  -7.692  -9.640
  493    HA   THR  59           HA       THR  59  13.122  -5.691 -11.736
  494    HB   THR  59           HB       THR  59  10.972  -5.629  -9.610
  495    HG1  THR  59           HG1      THR  59  10.479  -7.167 -11.826
  496   1HG2  THR  59          1HG2      THR  59  11.097  -3.896 -11.426
  497   2HG2  THR  59          2HG2      THR  59  10.881  -5.187 -12.608
  498   3HG2  THR  59          3HG2      THR  59   9.602  -4.831 -11.448
  499    H    LEU  60           H        LEU  60  13.160  -5.557  -8.138
  500    HA   LEU  60           HA       LEU  60  13.498  -2.701  -7.987
  501   1HB   LEU  60          1HB       LEU  60  14.591  -4.872  -6.166
  502   2HB   LEU  60          2HB       LEU  60  14.412  -3.167  -5.760
  503    HG   LEU  60           HG       LEU  60  12.101  -4.973  -6.534
  504   1HD1  LEU  60          1HD1      LEU  60  13.147  -4.140  -3.812
  505   2HD1  LEU  60          2HD1      LEU  60  11.561  -4.866  -4.075
  506   3HD1  LEU  60          3HD1      LEU  60  13.022  -5.782  -4.446
  507   1HD2  LEU  60          1HD2      LEU  60  12.352  -2.123  -5.555
  508   2HD2  LEU  60          2HD2      LEU  60  11.431  -2.740  -6.925
  509   3HD2  LEU  60          3HD2      LEU  60  10.872  -3.040  -5.282
  510    H    ASP  61           H        ASP  61  15.941  -5.325  -7.801
  511    HA   ASP  61           HA       ASP  61  18.231  -3.720  -7.898
  512   1HB   ASP  61          1HB       ASP  61  17.665  -6.442  -9.091
  513   2HB   ASP  61          2HB       ASP  61  19.262  -5.699  -9.181
  514    H    GLU  62           H        GLU  62  15.849  -4.242 -10.338
  515    HA   GLU  62           HA       GLU  62  17.594  -3.024 -12.438
  516   1HB   GLU  62          1HB       GLU  62  14.965  -4.471 -12.516
  517   2HB   GLU  62          2HB       GLU  62  15.637  -3.656 -13.920
  518   1HG   GLU  62          1HG       GLU  62  17.565  -5.094 -13.940
  519   2HG   GLU  62          2HG       GLU  62  17.137  -5.781 -12.374
  520    H    ASP  63           H        ASP  63  16.755  -1.464 -10.418
  521    HA   ASP  63           HA       ASP  63  14.454   0.076 -10.437
  522   1HB   ASP  63          1HB       ASP  63  16.524   0.427  -9.050
  523   2HB   ASP  63          2HB       ASP  63  17.208   1.296 -10.422
  524    H    GLY  64           H        GLY  64  17.120   0.145 -12.746
  525   1HA   GLY  64          1HA       GLY  64  17.396   1.187 -14.807
  526   2HA   GLY  64          2HA       GLY  64  15.670   0.846 -14.988
  527    H    ASP  65           H        ASP  65  15.532   2.860 -12.448
  528    HA   ASP  65           HA       ASP  65  15.382   5.281 -14.195
  529   1HB   ASP  65          1HB       ASP  65  13.949   6.159 -12.239
  530   2HB   ASP  65          2HB       ASP  65  13.265   4.883 -13.246
  531    H    GLY  66           H        GLY  66  16.907   4.188 -11.070
  532   1HA   GLY  66          1HA       GLY  66  18.994   5.210 -10.385
  533   2HA   GLY  66          2HA       GLY  66  18.465   6.709 -11.148
  534    H    GLU  67           H        GLU  67  15.701   6.342  -9.996
  535    HA   GLU  67           HA       GLU  67  16.178   6.505  -7.090
  536   1HB   GLU  67          1HB       GLU  67  15.193   8.732  -6.885
  537   2HB   GLU  67          2HB       GLU  67  16.565   8.792  -7.991
  538   1HG   GLU  67          1HG       GLU  67  14.799   8.399  -9.863
  539   2HG   GLU  67          2HG       GLU  67  13.623   8.893  -8.645
  540    H    CYS  68           H        CYS  68  14.473   5.577  -6.028
  541    HA   CYS  68           HA       CYS  68  11.959   5.047  -7.571
  542   1HB   CYS  68          1HB       CYS  68  12.575   3.751  -4.928
  543   2HB   CYS  68          2HB       CYS  68  11.687   3.112  -6.308
  544    HG   CYS  68           HG       CYS  68  14.714   2.943  -5.911
  545    H    ASP  69           H        ASP  69  10.146   6.130  -7.017
  546    HA   ASP  69           HA       ASP  69  10.207   7.991  -4.748
  547   1HB   ASP  69          1HB       ASP  69   9.163   8.465  -7.033
  548   2HB   ASP  69          2HB       ASP  69   7.854   7.386  -6.549
  549    H    PHE  70           H        PHE  70   7.771   8.019  -3.652
  550    HA   PHE  70           HA       PHE  70   7.723   5.581  -2.049
  551   1HB   PHE  70          1HB       PHE  70   7.218   7.809  -1.065
  552   2HB   PHE  70          2HB       PHE  70   5.802   7.937  -2.107
  553    HD1  PHE  70           HD1      PHE  70   3.947   6.215  -1.880
  554    HD2  PHE  70           HD2      PHE  70   7.135   6.596   0.975
  555    HE1  PHE  70           HE1      PHE  70   2.602   4.967  -0.212
  556    HE2  PHE  70           HE2      PHE  70   5.790   5.348   2.643
  557    HZ   PHE  70           HZ       PHE  70   3.523   4.533   2.050
  558    H    GLN  71           H        GLN  71   5.872   6.872  -4.746
  559    HA   GLN  71           HA       GLN  71   3.608   5.147  -4.586
  560   1HB   GLN  71          1HB       GLN  71   5.051   6.332  -6.974
  561   2HB   GLN  71          2HB       GLN  71   3.517   5.468  -7.093
  562   1HG   GLN  71          1HG       GLN  71   2.394   7.086  -5.731
  563   2HG   GLN  71          2HG       GLN  71   3.918   7.835  -5.250
  564   1HE2  GLN  71          2HE2      GLN  71   1.595   7.531  -7.912
  565   2HE2  GLN  71          1HE2      GLN  71   2.234   8.796  -8.846
  566    H    GLU  72           H        GLU  72   6.865   4.622  -5.891
  567    HA   GLU  72           HA       GLU  72   6.233   2.001  -6.979
  568   1HB   GLU  72          1HB       GLU  72   8.799   3.490  -6.406
  569   2HB   GLU  72          2HB       GLU  72   8.832   1.797  -6.899
  570   1HG   GLU  72          1HG       GLU  72   9.055   3.232  -8.868
  571   2HG   GLU  72          2HG       GLU  72   7.508   2.387  -8.921
  572    H    PHE  73           H        PHE  73   6.982   3.197  -3.844
  573    HA   PHE  73           HA       PHE  73   7.839   0.595  -2.731
  574   1HB   PHE  73          1HB       PHE  73   8.665   2.604  -1.625
  575   2HB   PHE  73          2HB       PHE  73   7.032   3.245  -1.476
  576    HD1  PHE  73           HD1      PHE  73   9.413   0.725  -0.237
  577    HD2  PHE  73           HD2      PHE  73   5.499   2.421   0.222
  578    HE1  PHE  73           HE1      PHE  73   9.182  -0.415   1.953
  579    HE2  PHE  73           HE2      PHE  73   5.263   1.285   2.415
  580    HZ   PHE  73           HZ       PHE  73   7.105  -0.134   3.281
  581    H    MET  74           H        MET  74   4.757   2.395  -2.823
  582    HA   MET  74           HA       MET  74   3.480   0.363  -1.195
  583   1HB   MET  74          1HB       MET  74   2.707   2.858  -2.136
  584   2HB   MET  74          2HB       MET  74   1.722   1.785  -3.126
  585   1HG   MET  74          1HG       MET  74   0.405   2.188  -1.192
  586   2HG   MET  74          2HG       MET  74   1.114   0.596  -0.918
  587   1HE   MET  74          1HE       MET  74   2.226  -0.070   1.037
  588   2HE   MET  74          2HE       MET  74   2.358   0.939   2.484
  589   3HE   MET  74          3HE       MET  74   0.789   0.680   1.727
  590    H    ALA  75           H        ALA  75   3.607   0.804  -4.803
  591    HA   ALA  75           HA       ALA  75   2.062  -1.539  -5.349
  592   1HB   ALA  75          1HB       ALA  75   4.150  -0.021  -6.915
  593   2HB   ALA  75          2HB       ALA  75   3.295  -1.415  -7.576
  594   3HB   ALA  75          3HB       ALA  75   2.398   0.030  -7.107
  595    H    PHE  76           H        PHE  76   5.658  -1.216  -5.448
  596    HA   PHE  76           HA       PHE  76   6.089  -3.983  -5.929
  597   1HB   PHE  76          1HB       PHE  76   7.781  -1.784  -4.773
  598   2HB   PHE  76          2HB       PHE  76   8.363  -3.440  -4.635
  599    HD1  PHE  76           HD1      PHE  76   7.994  -4.865  -6.919
  600    HD2  PHE  76           HD2      PHE  76   8.500  -0.605  -6.671
  601    HE1  PHE  76           HE1      PHE  76   8.749  -4.816  -9.275
  602    HE2  PHE  76           HE2      PHE  76   9.258  -0.559  -9.029
  603    HZ   PHE  76           HZ       PHE  76   9.382  -2.664 -10.333
  604    H    VAL  77           H        VAL  77   5.645  -2.255  -2.878
  605    HA   VAL  77           HA       VAL  77   6.289  -4.470  -1.167
  606    HB   VAL  77           HB       VAL  77   4.532  -2.035  -0.789
  607   1HG1  VAL  77          1HG1      VAL  77   5.122  -4.314   1.106
  608   2HG1  VAL  77          2HG1      VAL  77   4.719  -2.703   1.700
  609   3HG1  VAL  77          3HG1      VAL  77   3.560  -3.595   0.714
  610   1HG2  VAL  77          1HG2      VAL  77   7.139  -1.987  -0.953
  611   2HG2  VAL  77          2HG2      VAL  77   6.369  -1.144   0.387
  612   3HG2  VAL  77          3HG2      VAL  77   7.098  -2.728   0.647
  613    H    SER  78           H        SER  78   3.394  -3.572  -2.951
  614    HA   SER  78           HA       SER  78   1.626  -5.430  -1.626
  615   1HB   SER  78          1HB       SER  78   1.032  -3.412  -3.147
  616   2HB   SER  78          2HB       SER  78   1.303  -4.522  -4.487
  617    HG   SER  78           HG       SER  78  -0.875  -4.527  -3.799
  618    H    MET  79           H        MET  79   3.384  -5.603  -4.757
  619    HA   MET  79           HA       MET  79   2.583  -8.136  -5.583
  620   1HB   MET  79          1HB       MET  79   5.284  -6.792  -5.811
  621   2HB   MET  79          2HB       MET  79   4.894  -8.306  -6.628
  622   1HG   MET  79          1HG       MET  79   3.188  -5.827  -6.925
  623   2HG   MET  79          2HG       MET  79   4.547  -6.172  -7.995
  624   1HE   MET  79          1HE       MET  79   4.981  -8.229  -9.053
  625   2HE   MET  79          2HE       MET  79   3.778  -9.216  -9.895
  626   3HE   MET  79          3HE       MET  79   4.011  -7.529 -10.346
  627    H    VAL  80           H        VAL  80   5.084  -7.369  -3.169
  628    HA   VAL  80           HA       VAL  80   5.885 -10.145  -2.865
  629    HB   VAL  80           HB       VAL  80   6.228  -7.805  -0.959
  630   1HG1  VAL  80          1HG1      VAL  80   7.455 -10.572  -1.080
  631   2HG1  VAL  80          2HG1      VAL  80   8.148  -9.253  -0.136
  632   3HG1  VAL  80          3HG1      VAL  80   6.537  -9.860   0.248
  633   1HG2  VAL  80          1HG2      VAL  80   7.242  -7.567  -3.270
  634   2HG2  VAL  80          2HG2      VAL  80   8.412  -7.537  -1.949
  635   3HG2  VAL  80          3HG2      VAL  80   8.210  -8.998  -2.918
  636    H    THR  81           H        THR  81   3.860  -7.952  -0.874
  637    HA   THR  81           HA       THR  81   3.096  -9.891   1.057
  638    HB   THR  81           HB       THR  81   1.287  -7.696   0.017
  639    HG1  THR  81           HG1      THR  81   2.677  -6.324   0.738
  640   1HG2  THR  81          1HG2      THR  81   1.647  -9.052   2.701
  641   2HG2  THR  81          2HG2      THR  81   0.627  -7.638   2.439
  642   3HG2  THR  81          3HG2      THR  81   0.245  -9.162   1.637
  643    H    THR  82           H        THR  82   1.688  -9.049  -2.090
  644    HA   THR  82           HA       THR  82  -0.483 -10.965  -1.887
  645    HB   THR  82           HB       THR  82  -0.770 -10.492  -4.323
  646    HG1  THR  82           HG1      THR  82   0.704  -8.650  -4.957
  647   1HG2  THR  82          1HG2      THR  82  -1.762  -9.014  -2.594
  648   2HG2  THR  82          2HG2      THR  82  -0.301  -8.026  -2.623
  649   3HG2  THR  82          3HG2      THR  82  -1.328  -8.123  -4.053
  650    H    ALA  83           H        ALA  83   2.860 -11.159  -2.783
  651    HA   ALA  83           HA       ALA  83   2.826 -13.351  -4.581
  652   1HB   ALA  83          1HB       ALA  83   4.848 -11.980  -3.885
  653   2HB   ALA  83          2HB       ALA  83   4.887 -12.931  -2.403
  654   3HB   ALA  83          3HB       ALA  83   5.119 -13.719  -3.963
  655    H    CYS  84           H        CYS  84   2.296 -13.214  -1.131
  656    HA   CYS  84           HA       CYS  84   2.665 -16.059  -0.680
  657   1HB   CYS  84          1HB       CYS  84   1.876 -15.643   1.528
  658   2HB   CYS  84          2HB       CYS  84   2.759 -14.186   1.077
  659    HG   CYS  84           HG       CYS  84  -0.310 -14.393   1.415
  660    H    HIS  85           H        HIS  85   1.038 -17.657  -0.520
  661    HA   HIS  85           HA       HIS  85  -1.060 -17.649  -2.352
  662   1HB   HIS  85          1HB       HIS  85  -2.111 -19.418  -0.841
  663   2HB   HIS  85          2HB       HIS  85  -0.445 -19.724  -1.332
  664    HD1  HIS  85           HD1      HIS  85  -1.725 -17.440   1.438
  665    HD2  HIS  85           HD2      HIS  85   0.672 -20.817   0.958
  666    HE1  HIS  85           HE1      HIS  85  -0.732 -17.942   3.713
  667    H    GLU  86           H        GLU  86  -3.496 -17.855  -1.639
  668    HA   GLU  86           HA       GLU  86  -4.527 -15.365  -0.975
  669   1HB   GLU  86          1HB       GLU  86  -5.705 -18.086  -0.336
  670   2HB   GLU  86          2HB       GLU  86  -6.608 -16.573  -0.286
  671   1HG   GLU  86          1HG       GLU  86  -5.143 -17.577  -2.740
  672   2HG   GLU  86          2HG       GLU  86  -6.863 -17.834  -2.450
  673    H    PHE  87           H        PHE  87  -3.552 -14.303   0.767
  674    HA   PHE  87           HA       PHE  87  -3.010 -15.529   3.299
  675   1HB   PHE  87          1HB       PHE  87  -2.886 -13.143   4.128
  676   2HB   PHE  87          2HB       PHE  87  -1.856 -13.494   2.741
  677    HD1  PHE  87           HD1      PHE  87  -2.518 -12.752   0.464
  678    HD2  PHE  87           HD2      PHE  87  -4.762 -11.650   3.956
  679    HE1  PHE  87           HE1      PHE  87  -3.641 -10.956  -0.825
  680    HE2  PHE  87           HE2      PHE  87  -5.885  -9.854   2.667
  681    HZ   PHE  87           HZ       PHE  87  -5.322  -9.505   0.279
  682    H    PHE  88           H        PHE  88  -5.927 -14.167   1.927
  683    HA   PHE  88           HA       PHE  88  -7.401 -13.523   4.248
  684   1HB   PHE  88          1HB       PHE  88  -8.587 -15.095   1.951
  685   2HB   PHE  88          2HB       PHE  88  -9.377 -13.894   2.971
  686    HD1  PHE  88           HD1      PHE  88  -8.515 -11.467   2.868
  687    HD2  PHE  88           HD2      PHE  88  -7.534 -14.450  -0.062
  688    HE1  PHE  88           HE1      PHE  88  -7.889  -9.684   1.260
  689    HE2  PHE  88           HE2      PHE  88  -6.908 -12.671  -1.668
  690    HZ   PHE  88           HZ       PHE  88  -7.090 -10.289  -1.011
  691    H    GLU  89           H        GLU  89  -6.518 -16.659   2.950
  692    HA   GLU  89           HA       GLU  89  -8.029 -18.026   5.118
  693   1HB   GLU  89          1HB       GLU  89  -6.551 -19.161   2.725
  694   2HB   GLU  89          2HB       GLU  89  -7.528 -20.086   3.867
  695   1HG   GLU  89          1HG       GLU  89  -8.607 -17.779   2.226
  696   2HG   GLU  89          2HG       GLU  89  -8.735 -19.469   1.737
  697    H    HIS  90           H        HIS  90  -5.934 -16.601   6.145
  698    HA   HIS  90           HA       HIS  90  -3.408 -17.934   6.183
  699   1HB   HIS  90          1HB       HIS  90  -3.819 -15.610   7.029
  700   2HB   HIS  90          2HB       HIS  90  -4.660 -16.305   8.415
  701    HD1  HIS  90           HD1      HIS  90  -3.126 -16.259  10.376
  702    HD2  HIS  90           HD2      HIS  90  -1.092 -17.238   6.872
  703    HE1  HIS  90           HE1      HIS  90  -0.729 -16.729  11.047
  704    H    GLU  91           H        GLU  91  -2.577 -19.506   7.628
  705    HA   GLU  91           HA       GLU  91  -4.491 -21.427   8.628
  706   1HB   GLU  91          1HB       GLU  91  -1.492 -21.134   8.878
  707   2HB   GLU  91          2HB       GLU  91  -2.362 -22.417   9.719
  708   1HG   GLU  91          1HG       GLU  91  -1.512 -23.181   7.518
  709   2HG   GLU  91          2HG       GLU  91  -3.273 -23.226   7.588
  710   1H    MET   0          1H        MET   0   6.040  -7.744  13.490
  711   2H    MET   0          2H        MET   0   5.779  -9.213  14.296
  712   3H    MET   0          3H        MET   0   4.977  -7.808  14.813
  713    HA   MET   0           HA       MET   0   6.754  -8.239  16.326
  714   1HB   MET   0          1HB       MET   0   8.542  -8.149  13.878
  715   2HB   MET   0          2HB       MET   0   9.060  -8.408  15.543
  716   1HG   MET   0          1HG       MET   0   7.440 -10.429  15.527
  717   2HG   MET   0          2HG       MET   0   7.460 -10.252  13.772
  718   1HE   MET   0          1HE       MET   0   8.910 -11.836  16.726
  719   2HE   MET   0          2HE       MET   0  10.664 -11.821  16.570
  720   3HE   MET   0          3HE       MET   0   9.805 -10.322  16.919
  721    H    SER   1           H        SER   1   7.836  -6.303  13.498
  722    HA   SER   1           HA       SER   1   8.390  -4.039  15.234
  723   1HB   SER   1          1HB       SER   1   9.285  -2.996  13.325
  724   2HB   SER   1          2HB       SER   1   9.504  -4.701  12.941
  725    HG   SER   1           HG       SER   1   8.225  -2.947  11.524
  726    H    GLU   2           H        GLU   2   7.384  -1.820  14.648
  727    HA   GLU   2           HA       GLU   2   4.568  -1.958  15.093
  728   1HB   GLU   2          1HB       GLU   2   5.915   0.445  13.862
  729   2HB   GLU   2          2HB       GLU   2   4.591   0.397  15.028
  730   1HG   GLU   2          1HG       GLU   2   6.247  -0.689  16.647
  731   2HG   GLU   2          2HG       GLU   2   7.511  -0.221  15.508
  732    H    LEU   3           H        LEU   3   6.471  -1.531  12.133
  733    HA   LEU   3           HA       LEU   3   4.261  -0.965  10.401
  734   1HB   LEU   3          1HB       LEU   3   6.899  -0.881  10.020
  735   2HB   LEU   3          2HB       LEU   3   6.649  -2.511   9.405
  736    HG   LEU   3           HG       LEU   3   5.312   0.027   8.421
  737   1HD1  LEU   3          1HD1      LEU   3   7.656  -0.379   7.676
  738   2HD1  LEU   3          2HD1      LEU   3   7.154  -1.947   7.039
  739   3HD1  LEU   3          3HD1      LEU   3   6.502  -0.463   6.344
  740   1HD2  LEU   3          1HD2      LEU   3   4.805  -2.891   7.816
  741   2HD2  LEU   3          2HD2      LEU   3   3.634  -1.642   8.239
  742   3HD2  LEU   3          3HD2      LEU   3   4.402  -1.628   6.653
  743    H    GLU   4           H        GLU   4   5.941  -4.045  11.139
  744    HA   GLU   4           HA       GLU   4   4.413  -5.775   9.554
  745   1HB   GLU   4          1HB       GLU   4   6.404  -6.376  10.997
  746   2HB   GLU   4          2HB       GLU   4   5.320  -6.362  12.387
  747   1HG   GLU   4          1HG       GLU   4   3.912  -8.086  11.277
  748   2HG   GLU   4          2HG       GLU   4   5.064  -8.135   9.941
  749    H    LYS   5           H        LYS   5   3.750  -4.619  12.844
  750    HA   LYS   5           HA       LYS   5   1.381  -5.961  13.451
  751   1HB   LYS   5          1HB       LYS   5   2.655  -4.293  14.873
  752   2HB   LYS   5          2HB       LYS   5   1.818  -3.020  13.982
  753   1HG   LYS   5          1HG       LYS   5  -0.361  -4.125  14.616
  754   2HG   LYS   5          2HG       LYS   5   0.560  -5.201  15.667
  755   1HD   LYS   5          1HD       LYS   5   1.417  -3.277  16.926
  756   2HD   LYS   5          2HD       LYS   5   0.556  -2.174  15.853
  757   1HE   LYS   5          1HE       LYS   5  -0.651  -2.635  18.014
  758   2HE   LYS   5          2HE       LYS   5  -1.586  -3.039  16.574
  759   1HZ   LYS   5          1HZ       LYS   5   0.101  -5.064  17.897
  760   2HZ   LYS   5          2HZ       LYS   5  -1.466  -4.738  18.466
  761   3HZ   LYS   5          3HZ       LYS   5  -1.235  -5.292  16.877
  762    H    ALA   6           H        ALA   6   1.832  -3.042  11.490
  763    HA   ALA   6           HA       ALA   6  -1.010  -2.674  10.956
  764   1HB   ALA   6          1HB       ALA   6   1.547  -1.407   9.993
  765   2HB   ALA   6          2HB       ALA   6   0.026  -1.055   9.174
  766   3HB   ALA   6          3HB       ALA   6   0.217  -0.671  10.884
  767    H    MET   7           H        MET   7   1.611  -4.370   9.296
  768    HA   MET   7           HA       MET   7   0.239  -4.574   6.771
  769   1HB   MET   7          1HB       MET   7   2.546  -5.903   8.097
  770   2HB   MET   7          2HB       MET   7   1.710  -6.921   6.928
  771   1HG   MET   7          1HG       MET   7   2.490  -4.096   6.218
  772   2HG   MET   7          2HG       MET   7   3.650  -5.419   6.077
  773   1HE   MET   7          1HE       MET   7   2.808  -3.544   3.919
  774   2HE   MET   7          2HE       MET   7   1.781  -4.171   2.633
  775   3HE   MET   7          3HE       MET   7   1.047  -3.447   4.061
  776    H    VAL   8           H        VAL   8   0.366  -6.746   9.607
  777    HA   VAL   8           HA       VAL   8  -1.563  -8.603   8.555
  778    HB   VAL   8           HB       VAL   8  -1.064  -8.105  11.495
  779   1HG1  VAL   8          1HG1      VAL   8  -2.808  -9.764  10.671
  780   2HG1  VAL   8          2HG1      VAL   8  -1.479 -10.684   9.963
  781   3HG1  VAL   8          3HG1      VAL   8  -1.555 -10.446  11.709
  782   1HG2  VAL   8          1HG2      VAL   8   0.680  -9.567   9.488
  783   2HG2  VAL   8          2HG2      VAL   8   1.130  -8.161  10.453
  784   3HG2  VAL   8          3HG2      VAL   8   0.850  -9.715  11.237
  785    H    ALA   9           H        ALA   9  -1.811  -5.679  10.556
  786    HA   ALA   9           HA       ALA   9  -4.545  -5.920  11.298
  787   1HB   ALA   9          1HB       ALA   9  -2.820  -4.158  12.044
  788   2HB   ALA   9          2HB       ALA   9  -3.229  -3.300  10.560
  789   3HB   ALA   9          3HB       ALA   9  -4.470  -3.595  11.778
  790    H    LEU  10           H        LEU  10  -3.054  -4.364   8.445
  791    HA   LEU  10           HA       LEU  10  -5.275  -3.373   7.125
  792   1HB   LEU  10          1HB       LEU  10  -2.787  -4.748   6.145
  793   2HB   LEU  10          2HB       LEU  10  -4.034  -4.340   4.972
  794    HG   LEU  10           HG       LEU  10  -2.858  -2.336   6.924
  795   1HD1  LEU  10          1HD1      LEU  10  -2.069  -3.022   4.081
  796   2HD1  LEU  10          2HD1      LEU  10  -1.605  -1.517   4.873
  797   3HD1  LEU  10          3HD1      LEU  10  -1.048  -3.061   5.518
  798   1HD2  LEU  10          1HD2      LEU  10  -4.838  -2.215   4.661
  799   2HD2  LEU  10          2HD2      LEU  10  -4.818  -1.326   6.182
  800   3HD2  LEU  10          3HD2      LEU  10  -3.752  -0.844   4.870
  801    H    ILE  11           H        ILE  11  -4.177  -6.767   7.218
  802    HA   ILE  11           HA       ILE  11  -6.255  -7.783   5.520
  803    HB   ILE  11           HB       ILE  11  -4.714  -9.181   7.732
  804   1HG1  ILE  11          1HG1      ILE  11  -4.219  -9.154   4.740
  805   2HG1  ILE  11          2HG1      ILE  11  -3.364  -8.110   5.875
  806   1HG2  ILE  11          1HG2      ILE  11  -6.373 -10.221   5.417
  807   2HG2  ILE  11          2HG2      ILE  11  -5.295 -11.226   6.387
  808   3HG2  ILE  11          3HG2      ILE  11  -6.693 -10.454   7.135
  809   1HD1  ILE  11          1HD1      ILE  11  -2.606 -10.138   7.113
  810   2HD1  ILE  11          2HD1      ILE  11  -3.385 -11.143   5.891
  811   3HD1  ILE  11          3HD1      ILE  11  -2.027 -10.108   5.447
  812    H    ASP  12           H        ASP  12  -5.961  -7.277   9.018
  813    HA   ASP  12           HA       ASP  12  -8.275  -8.508  10.005
  814   1HB   ASP  12          1HB       ASP  12  -6.498  -7.204  11.293
  815   2HB   ASP  12          2HB       ASP  12  -7.413  -5.751  10.884
  816    H    VAL  13           H        VAL  13  -7.965  -5.132   8.833
  817    HA   VAL  13           HA       VAL  13 -10.850  -4.727   8.901
  818    HB   VAL  13           HB       VAL  13  -8.593  -3.074   7.707
  819   1HG1  VAL  13          1HG1      VAL  13 -11.559  -2.540   8.004
  820   2HG1  VAL  13          2HG1      VAL  13 -10.381  -1.244   7.805
  821   3HG1  VAL  13          3HG1      VAL  13 -10.583  -2.452   6.537
  822   1HG2  VAL  13          1HG2      VAL  13  -8.690  -3.408  10.229
  823   2HG2  VAL  13          2HG2      VAL  13  -8.783  -1.729   9.692
  824   3HG2  VAL  13          3HG2      VAL  13 -10.245  -2.576  10.200
  825    H    PHE  14           H        PHE  14  -8.534  -5.178   6.191
  826    HA   PHE  14           HA       PHE  14 -10.417  -4.830   4.149
  827   1HB   PHE  14          1HB       PHE  14  -7.986  -5.219   3.751
  828   2HB   PHE  14          2HB       PHE  14  -8.215  -6.920   4.161
  829    HD1  PHE  14           HD1      PHE  14  -9.693  -8.360   2.758
  830    HD2  PHE  14           HD2      PHE  14  -8.674  -4.346   1.620
  831    HE1  PHE  14           HE1      PHE  14 -10.440  -8.827   0.439
  832    HE2  PHE  14           HE2      PHE  14  -9.422  -4.813  -0.699
  833    HZ   PHE  14           HZ       PHE  14 -10.304  -7.053  -1.289
  834    H    HIS  15           H        HIS  15  -9.874  -7.613   6.245
  835    HA   HIS  15           HA       HIS  15 -11.764  -9.313   4.792
  836   1HB   HIS  15          1HB       HIS  15  -9.789 -10.220   6.047
  837   2HB   HIS  15          2HB       HIS  15 -10.575  -9.730   7.548
  838    HD1  HIS  15           HD1      HIS  15 -11.412 -11.833   4.470
  839    HD2  HIS  15           HD2      HIS  15 -12.266 -11.670   8.548
  840    HE1  HIS  15           HE1      HIS  15 -12.854 -13.850   4.980
  841    H    GLN  16           H        GLN  16 -11.849  -7.163   7.570
  842    HA   GLN  16           HA       GLN  16 -14.174  -8.083   8.851
  843   1HB   GLN  16          1HB       GLN  16 -12.886  -6.283   9.838
  844   2HB   GLN  16          2HB       GLN  16 -13.165  -5.247   8.439
  845   1HG   GLN  16          1HG       GLN  16 -15.520  -5.065   8.954
  846   2HG   GLN  16          2HG       GLN  16 -15.388  -6.292  10.215
  847   1HE2  GLN  16          2HE2      GLN  16 -16.390  -4.197  11.378
  848   2HE2  GLN  16          1HE2      GLN  16 -15.249  -3.193  12.133
  849    H    TYR  17           H        TYR  17 -13.933  -5.884   6.045
  850    HA   TYR  17           HA       TYR  17 -16.816  -5.648   5.796
  851   1HB   TYR  17          1HB       TYR  17 -14.484  -4.975   3.993
  852   2HB   TYR  17          2HB       TYR  17 -16.150  -4.800   3.441
  853    HD1  TYR  17           HD1      TYR  17 -13.941  -3.900   6.335
  854    HD2  TYR  17           HD2      TYR  17 -17.284  -2.790   3.874
  855    HE1  TYR  17           HE1      TYR  17 -14.096  -1.729   7.522
  856    HE2  TYR  17           HE2      TYR  17 -17.438  -0.621   5.062
  857    HH   TYR  17           HH       TYR  17 -15.988   0.863   6.376
  858    H    SER  18           H        SER  18 -14.305  -7.612   4.214
  859    HA   SER  18           HA       SER  18 -16.409  -9.091   2.712
  860   1HB   SER  18          1HB       SER  18 -14.496 -10.123   1.541
  861   2HB   SER  18          2HB       SER  18 -14.411  -8.365   1.478
  862    HG   SER  18           HG       SER  18 -12.987  -8.500   3.305
  863    H    GLY  19           H        GLY  19 -16.922  -9.779   5.212
  864   1HA   GLY  19          1HA       GLY  19 -15.482 -12.372   5.697
  865   2HA   GLY  19          2HA       GLY  19 -16.131 -11.365   6.997
  866    H    ARG  20           H        ARG  20 -18.331 -10.834   4.766
  867    HA   ARG  20           HA       ARG  20 -20.336 -12.645   5.856
  868   1HB   ARG  20          1HB       ARG  20 -20.523 -11.173   3.226
  869   2HB   ARG  20          2HB       ARG  20 -21.826 -11.609   4.334
  870   1HG   ARG  20          1HG       ARG  20 -19.649  -9.557   4.836
  871   2HG   ARG  20          2HG       ARG  20 -21.356  -9.225   4.551
  872   1HD   ARG  20          1HD       ARG  20 -21.833 -10.686   6.600
  873   2HD   ARG  20          2HD       ARG  20 -20.105 -10.585   6.942
  874    HE   ARG  20           HE       ARG  20 -20.839  -7.945   6.609
  875   1HH1  ARG  20          1HH1      ARG  20 -23.506  -9.244   7.595
  876   2HH1  ARG  20          2HH1      ARG  20 -23.415  -8.854   9.280
  877   1HH2  ARG  20          1HH2      ARG  20 -20.053  -8.009   9.178
  878   2HH2  ARG  20          2HH2      ARG  20 -21.462  -8.152  10.176
  879    H    GLU  21           H        GLU  21 -18.211 -12.800   3.014
  880    HA   GLU  21           HA       GLU  21 -19.000 -15.648   2.810
  881   1HB   GLU  21          1HB       GLU  21 -19.245 -13.680   0.508
  882   2HB   GLU  21          2HB       GLU  21 -19.242 -15.429   0.298
  883   1HG   GLU  21          1HG       GLU  21 -21.533 -14.948   0.396
  884   2HG   GLU  21          2HG       GLU  21 -21.182 -15.401   2.063
  885    H    GLY  22           H        GLY  22 -16.942 -13.041   1.492
  886   1HA   GLY  22          1HA       GLY  22 -14.723 -13.146   0.706
  887   2HA   GLY  22          2HA       GLY  22 -14.490 -14.278   2.031
  888    H    ASP  23           H        ASP  23 -16.886 -15.323  -0.142
  889    HA   ASP  23           HA       ASP  23 -15.645 -17.734  -0.841
  890   1HB   ASP  23          1HB       ASP  23 -18.057 -17.034  -1.322
  891   2HB   ASP  23          2HB       ASP  23 -17.434 -16.200  -2.746
  892    H    LYS  24           H        LYS  24 -15.850 -14.875  -3.004
  893    HA   LYS  24           HA       LYS  24 -13.507 -15.879  -4.512
  894   1HB   LYS  24          1HB       LYS  24 -15.270 -13.431  -4.892
  895   2HB   LYS  24          2HB       LYS  24 -13.946 -13.887  -5.966
  896   1HG   LYS  24          1HG       LYS  24 -15.047 -15.943  -6.574
  897   2HG   LYS  24          2HG       LYS  24 -16.281 -15.712  -5.335
  898   1HD   LYS  24          1HD       LYS  24 -16.963 -13.591  -6.512
  899   2HD   LYS  24          2HD       LYS  24 -15.853 -14.020  -7.813
  900   1HE   LYS  24          1HE       LYS  24 -17.071 -16.153  -8.135
  901   2HE   LYS  24          2HE       LYS  24 -18.198 -15.691  -6.861
  902   1HZ   LYS  24          1HZ       LYS  24 -18.687 -13.668  -8.196
  903   2HZ   LYS  24          2HZ       LYS  24 -17.761 -14.327  -9.459
  904   3HZ   LYS  24          3HZ       LYS  24 -19.171 -15.117  -8.932
  905    H    HIS  25           H        HIS  25 -11.769 -14.173  -4.980
  906    HA   HIS  25           HA       HIS  25 -11.189 -12.537  -2.526
  907   1HB   HIS  25          1HB       HIS  25  -8.799 -12.877  -3.054
  908   2HB   HIS  25          2HB       HIS  25  -9.609 -14.426  -2.815
  909    HD1  HIS  25           HD1      HIS  25 -10.068 -15.880  -4.936
  910    HD2  HIS  25           HD2      HIS  25  -7.890 -12.408  -5.694
  911    HE1  HIS  25           HE1      HIS  25  -9.112 -16.130  -7.268
  912    H    LYS  26           H        LYS  26 -12.787 -11.475  -4.452
  913    HA   LYS  26           HA       LYS  26 -10.994  -9.518  -5.829
  914   1HB   LYS  26          1HB       LYS  26 -13.550 -10.734  -6.916
  915   2HB   LYS  26          2HB       LYS  26 -12.610  -9.464  -7.698
  916   1HG   LYS  26          1HG       LYS  26 -10.734 -10.922  -8.013
  917   2HG   LYS  26          2HG       LYS  26 -11.437 -12.155  -6.967
  918   1HD   LYS  26          1HD       LYS  26 -13.219 -12.572  -8.553
  919   2HD   LYS  26          2HD       LYS  26 -12.700 -11.217  -9.557
  920   1HE   LYS  26          1HE       LYS  26 -10.531 -12.357  -9.947
  921   2HE   LYS  26          2HE       LYS  26 -11.096 -13.728  -8.991
  922   1HZ   LYS  26          1HZ       LYS  26 -13.048 -13.113 -10.902
  923   2HZ   LYS  26          2HZ       LYS  26 -11.549 -13.207 -11.698
  924   3HZ   LYS  26          3HZ       LYS  26 -12.107 -14.519 -10.774
  925    H    LEU  27           H        LEU  27 -11.812  -7.378  -5.898
  926    HA   LEU  27           HA       LEU  27 -14.278  -6.854  -4.266
  927   1HB   LEU  27          1HB       LEU  27 -12.075  -6.293  -3.114
  928   2HB   LEU  27          2HB       LEU  27 -11.799  -5.111  -4.387
  929    HG   LEU  27           HG       LEU  27 -14.146  -4.182  -3.754
  930   1HD1  LEU  27          1HD1      LEU  27 -13.499  -5.917  -1.354
  931   2HD1  LEU  27          2HD1      LEU  27 -14.579  -4.531  -1.253
  932   3HD1  LEU  27          3HD1      LEU  27 -14.987  -5.885  -2.300
  933   1HD2  LEU  27          1HD2      LEU  27 -11.946  -3.068  -3.291
  934   2HD2  LEU  27          2HD2      LEU  27 -13.163  -2.731  -2.061
  935   3HD2  LEU  27          3HD2      LEU  27 -11.890  -3.908  -1.743
  936    H    LYS  28           H        LYS  28 -15.661  -5.254  -5.143
  937    HA   LYS  28           HA       LYS  28 -15.050  -4.521  -7.949
  938   1HB   LYS  28          1HB       LYS  28 -17.593  -4.155  -6.331
  939   2HB   LYS  28          2HB       LYS  28 -17.422  -3.847  -8.060
  940   1HG   LYS  28          1HG       LYS  28 -16.565  -6.340  -8.140
  941   2HG   LYS  28          2HG       LYS  28 -17.405  -6.479  -6.596
  942   1HD   LYS  28          1HD       LYS  28 -18.634  -5.566  -9.216
  943   2HD   LYS  28          2HD       LYS  28 -18.897  -7.124  -8.438
  944   1HE   LYS  28          1HE       LYS  28 -19.682  -4.406  -7.351
  945   2HE   LYS  28          2HE       LYS  28 -20.771  -5.671  -7.914
  946   1HZ   LYS  28          1HZ       LYS  28 -18.871  -6.021  -5.662
  947   2HZ   LYS  28          2HZ       LYS  28 -20.496  -5.565  -5.462
  948   3HZ   LYS  28          3HZ       LYS  28 -20.117  -7.075  -6.133
  949    H    LYS  29           H        LYS  29 -15.221  -2.295  -8.680
  950    HA   LYS  29           HA       LYS  29 -13.952  -0.370  -7.035
  951   1HB   LYS  29          1HB       LYS  29 -14.493   1.247  -8.744
  952   2HB   LYS  29          2HB       LYS  29 -14.060  -0.270  -9.519
  953   1HG   LYS  29          1HG       LYS  29 -16.912   0.678  -9.049
  954   2HG   LYS  29          2HG       LYS  29 -16.040   0.811 -10.564
  955   1HD   LYS  29          1HD       LYS  29 -15.689  -1.770 -10.325
  956   2HD   LYS  29          2HD       LYS  29 -17.033  -1.679  -9.189
  957   1HE   LYS  29          1HE       LYS  29 -18.340  -0.464 -10.987
  958   2HE   LYS  29          2HE       LYS  29 -17.041  -0.879 -12.105
  959   1HZ   LYS  29          1HZ       LYS  29 -18.097  -3.052 -10.490
  960   2HZ   LYS  29          2HZ       LYS  29 -19.141  -2.436 -11.680
  961   3HZ   LYS  29          3HZ       LYS  29 -17.614  -3.043 -12.116
  962    H    SER  30           H        SER  30 -17.395  -0.931  -7.643
  963    HA   SER  30           HA       SER  30 -18.434   1.359  -6.352
  964   1HB   SER  30          1HB       SER  30 -19.597  -1.423  -6.573
  965   2HB   SER  30          2HB       SER  30 -20.500   0.005  -6.078
  966    HG   SER  30           HG       SER  30 -20.584  -0.562  -8.375
  967    H    GLU  31           H        GLU  31 -17.548  -1.814  -5.007
  968    HA   GLU  31           HA       GLU  31 -18.558  -1.165  -2.392
  969   1HB   GLU  31          1HB       GLU  31 -16.587  -3.302  -3.264
  970   2HB   GLU  31          2HB       GLU  31 -17.288  -3.199  -1.648
  971   1HG   GLU  31          1HG       GLU  31 -18.934  -3.395  -4.185
  972   2HG   GLU  31          2HG       GLU  31 -18.498  -4.784  -3.190
  973    H    LEU  32           H        LEU  32 -15.468  -0.916  -4.029
  974    HA   LEU  32           HA       LEU  32 -13.841  -0.295  -1.747
  975   1HB   LEU  32          1HB       LEU  32 -12.791  -0.960  -3.832
  976   2HB   LEU  32          2HB       LEU  32 -13.549   0.375  -4.693
  977    HG   LEU  32           HG       LEU  32 -12.235   1.999  -3.455
  978   1HD1  LEU  32          1HD1      LEU  32 -11.439  -0.424  -1.836
  979   2HD1  LEU  32          2HD1      LEU  32 -10.411   1.009  -1.883
  980   3HD1  LEU  32          3HD1      LEU  32 -12.054   1.124  -1.265
  981   1HD2  LEU  32          1HD2      LEU  32 -11.228   0.711  -5.420
  982   2HD2  LEU  32          2HD2      LEU  32 -10.074   1.493  -4.339
  983   3HD2  LEU  32          3HD2      LEU  32 -10.355  -0.244  -4.222
  984    H    LYS  33           H        LYS  33 -15.652   1.787  -4.054
  985    HA   LYS  33           HA       LYS  33 -14.728   4.241  -3.176
  986   1HB   LYS  33          1HB       LYS  33 -16.414   3.857  -5.013
  987   2HB   LYS  33          2HB       LYS  33 -17.645   3.653  -3.766
  988   1HG   LYS  33          1HG       LYS  33 -17.194   5.917  -2.924
  989   2HG   LYS  33          2HG       LYS  33 -15.935   6.128  -4.143
  990   1HD   LYS  33          1HD       LYS  33 -17.623   5.807  -5.928
  991   2HD   LYS  33          2HD       LYS  33 -18.877   5.644  -4.698
  992   1HE   LYS  33          1HE       LYS  33 -18.187   7.937  -3.849
  993   2HE   LYS  33          2HE       LYS  33 -17.194   8.086  -5.299
  994   1HZ   LYS  33          1HZ       LYS  33 -19.205   7.661  -6.624
  995   2HZ   LYS  33          2HZ       LYS  33 -20.131   7.667  -5.199
  996   3HZ   LYS  33          3HZ       LYS  33 -19.325   9.076  -5.691
  997    H    GLU  34           H        GLU  34 -17.613   2.557  -1.945
  998    HA   GLU  34           HA       GLU  34 -18.195   4.233   0.221
  999   1HB   GLU  34          1HB       GLU  34 -19.560   2.236  -0.479
 1000   2HB   GLU  34          2HB       GLU  34 -18.368   1.201   0.304
 1001   1HG   GLU  34          1HG       GLU  34 -19.719   3.445   1.811
 1002   2HG   GLU  34          2HG       GLU  34 -20.469   1.856   1.670
 1003    H    LEU  35           H        LEU  35 -15.683   1.723   0.043
 1004    HA   LEU  35           HA       LEU  35 -14.982   1.891   2.849
 1005   1HB   LEU  35          1HB       LEU  35 -13.682   0.774   0.381
 1006   2HB   LEU  35          2HB       LEU  35 -12.687   0.990   1.817
 1007    HG   LEU  35           HG       LEU  35 -15.355  -0.403   2.058
 1008   1HD1  LEU  35          1HD1      LEU  35 -12.753  -1.685   1.164
 1009   2HD1  LEU  35          2HD1      LEU  35 -14.201  -2.565   1.654
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.229  -1.555   0.208
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.686  -0.670   3.487
 1012   2HD2  LEU  35          2HD2      LEU  35 -14.107   0.168   4.109
 1013   3HD2  LEU  35          3HD2      LEU  35 -14.143  -1.579   3.881
 1014    H    ILE  36           H        ILE  36 -13.614   3.513  -0.061
 1015    HA   ILE  36           HA       ILE  36 -11.564   4.980   1.219
 1016    HB   ILE  36           HB       ILE  36 -13.403   5.910  -0.999
 1017   1HG1  ILE  36          1HG1      ILE  36 -10.744   4.446  -1.107
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.311   3.699  -1.409
 1019   1HG2  ILE  36          1HG2      ILE  36 -10.611   6.747  -0.140
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.409   7.296  -1.613
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.070   7.732  -0.040
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.676   5.393  -3.243
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.007   5.915  -3.009
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.349   4.272  -3.550
 1025    H    ASN  37           H        ASN  37 -15.052   5.590   1.052
 1026    HA   ASN  37           HA       ASN  37 -15.018   8.230   2.112
 1027   1HB   ASN  37          1HB       ASN  37 -16.966   7.127   1.000
 1028   2HB   ASN  37          2HB       ASN  37 -17.193   6.153   2.453
 1029   1HD2  ASN  37          2HD2      ASN  37 -18.880   8.414   1.193
 1030   2HD2  ASN  37          1HD2      ASN  37 -19.142   9.490   2.480
 1031    H    ASN  38           H        ASN  38 -15.289   5.083   3.786
 1032    HA   ASN  38           HA       ASN  38 -15.286   6.500   6.409
 1033   1HB   ASN  38          1HB       ASN  38 -16.931   4.679   5.974
 1034   2HB   ASN  38          2HB       ASN  38 -15.587   3.547   5.814
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.776   4.790   8.058
 1036   2HD2  ASN  38          1HD2      ASN  38 -16.923   4.425   9.480
 1037    H    GLU  39           H        GLU  39 -13.096   4.736   4.351
 1038    HA   GLU  39           HA       GLU  39 -11.298   4.094   6.626
 1039   1HB   GLU  39          1HB       GLU  39 -11.049   3.572   3.651
 1040   2HB   GLU  39          2HB       GLU  39  -9.895   3.031   4.870
 1041   1HG   GLU  39          1HG       GLU  39 -12.835   2.345   5.021
 1042   2HG   GLU  39          2HG       GLU  39 -11.674   1.329   4.167
 1043    H    LEU  40           H        LEU  40 -11.540   6.386   3.960
 1044    HA   LEU  40           HA       LEU  40  -8.960   7.640   4.873
 1045   1HB   LEU  40          1HB       LEU  40 -10.094   7.102   2.166
 1046   2HB   LEU  40          2HB       LEU  40  -9.347   8.684   2.364
 1047    HG   LEU  40           HG       LEU  40  -7.281   7.608   3.188
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.934   5.112   2.797
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.171   5.053   2.744
 1050   3HD1  LEU  40          3HD1      LEU  40  -7.990   5.600   4.204
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.658   8.047   0.745
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.554   6.706   1.050
 1053   3HD2  LEU  40          3HD2      LEU  40  -8.222   6.384   0.576
 1054    H    SER  41           H        SER  41 -11.691   8.024   5.927
 1055    HA   SER  41           HA       SER  41 -12.765  10.519   4.955
 1056   1HB   SER  41          1HB       SER  41 -14.316  10.307   6.671
 1057   2HB   SER  41          2HB       SER  41 -13.775   8.635   6.547
 1058    HG   SER  41           HG       SER  41 -12.053   9.727   8.116
 1059    H    HIS  42           H        HIS  42 -10.227   9.708   7.262
 1060    HA   HIS  42           HA       HIS  42 -10.143  12.354   8.458
 1061   1HB   HIS  42          1HB       HIS  42  -9.239  10.277   9.553
 1062   2HB   HIS  42          2HB       HIS  42  -7.935  10.280   8.364
 1063    HD1  HIS  42           HD1      HIS  42  -5.964  11.767   8.839
 1064    HD2  HIS  42           HD2      HIS  42  -9.254  12.734  11.210
 1065    HE1  HIS  42           HE1      HIS  42  -5.171  13.525  10.482
 1066    H    PHE  43           H        PHE  43  -8.083  10.679   6.053
 1067    HA   PHE  43           HA       PHE  43  -6.401  12.916   5.512
 1068   1HB   PHE  43          1HB       PHE  43  -7.198  10.535   3.820
 1069   2HB   PHE  43          2HB       PHE  43  -6.006  11.726   3.296
 1070    HD1  PHE  43           HD1      PHE  43  -3.944  12.119   4.705
 1071    HD2  PHE  43           HD2      PHE  43  -6.640   8.852   5.416
 1072    HE1  PHE  43           HE1      PHE  43  -2.206  10.979   6.055
 1073    HE2  PHE  43           HE2      PHE  43  -4.902   7.711   6.766
 1074    HZ   PHE  43           HZ       PHE  43  -2.683   8.774   7.086
 1075    H    LEU  44           H        LEU  44  -9.610  12.080   4.398
 1076    HA   LEU  44           HA       LEU  44  -9.893  13.566   2.071
 1077   1HB   LEU  44          1HB       LEU  44 -11.627  12.233   3.630
 1078   2HB   LEU  44          2HB       LEU  44 -12.050  13.860   4.142
 1079    HG   LEU  44           HG       LEU  44 -13.499  13.232   2.306
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.398  15.576   2.425
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.461  15.044   1.026
 1082   3HD1  LEU  44          3HD1      LEU  44 -13.220  15.118   0.935
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.537  11.614   1.392
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.839  12.192   0.358
 1085   3HD2  LEU  44          3HD2      LEU  44 -11.268  12.986   0.318
 1086    H    GLU  45           H        GLU  45  -9.557  14.771   5.354
 1087    HA   GLU  45           HA       GLU  45 -10.253  17.511   4.645
 1088   1HB   GLU  45          1HB       GLU  45  -8.910  16.292   7.070
 1089   2HB   GLU  45          2HB       GLU  45  -9.255  18.015   6.918
 1090   1HG   GLU  45          1HG       GLU  45 -11.666  17.442   6.531
 1091   2HG   GLU  45          2HG       GLU  45 -11.274  15.755   6.866
 1092    H    GLU  46           H        GLU  46  -7.274  15.639   5.000
 1093    HA   GLU  46           HA       GLU  46  -5.614  18.008   4.379
 1094   1HB   GLU  46          1HB       GLU  46  -4.783  15.117   4.766
 1095   2HB   GLU  46          2HB       GLU  46  -3.722  16.526   4.758
 1096   1HG   GLU  46          1HG       GLU  46  -4.938  17.422   6.736
 1097   2HG   GLU  46          2HG       GLU  46  -5.921  15.958   6.768
 1098    H    ILE  47           H        ILE  47  -7.096  17.834   2.225
 1099    HA   ILE  47           HA       ILE  47  -5.486  16.323   0.178
 1100    HB   ILE  47           HB       ILE  47  -8.405  17.145   0.047
 1101   1HG1  ILE  47          1HG1      ILE  47  -8.145  15.316   1.624
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.838  14.681   0.137
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.616  15.594  -1.839
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.372  15.661  -1.988
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.417  17.134  -2.150
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.327  14.194  -0.495
 1107   2HD1  ILE  47          2HD1      ILE  47  -6.068  14.318   1.244
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.177  13.109   0.602
 1109    H    LYS  48           H        LYS  48  -4.175  17.842  -0.778
 1110    HA   LYS  48           HA       LYS  48  -5.148  20.619  -1.032
 1111   1HB   LYS  48          1HB       LYS  48  -2.714  19.798  -0.403
 1112   2HB   LYS  48          2HB       LYS  48  -2.509  19.663  -2.146
 1113   1HG   LYS  48          1HG       LYS  48  -3.420  22.169  -0.695
 1114   2HG   LYS  48          2HG       LYS  48  -1.783  21.881  -1.282
 1115   1HD   LYS  48          1HD       LYS  48  -2.893  21.487  -3.591
 1116   2HD   LYS  48          2HD       LYS  48  -4.309  22.265  -2.886
 1117   1HE   LYS  48          1HE       LYS  48  -2.962  24.253  -2.341
 1118   2HE   LYS  48          2HE       LYS  48  -1.534  23.478  -3.028
 1119   1HZ   LYS  48          1HZ       LYS  48  -3.344  23.240  -5.010
 1120   2HZ   LYS  48          2HZ       LYS  48  -3.754  24.749  -4.353
 1121   3HZ   LYS  48          3HZ       LYS  48  -2.173  24.466  -4.908
 1122    H    GLU  49           H        GLU  49  -3.771  18.145  -3.242
 1123    HA   GLU  49           HA       GLU  49  -4.702  19.566  -5.600
 1124   1HB   GLU  49          1HB       GLU  49  -3.624  16.757  -5.212
 1125   2HB   GLU  49          2HB       GLU  49  -4.002  17.455  -6.787
 1126   1HG   GLU  49          1HG       GLU  49  -1.660  17.817  -6.450
 1127   2HG   GLU  49          2HG       GLU  49  -2.439  19.374  -6.171
 1128    H    GLN  50           H        GLN  50  -6.919  19.709  -5.860
 1129    HA   GLN  50           HA       GLN  50  -8.668  17.498  -5.034
 1130   1HB   GLN  50          1HB       GLN  50  -9.305  20.057  -6.536
 1131   2HB   GLN  50          2HB       GLN  50 -10.486  18.952  -5.834
 1132   1HG   GLN  50          1HG       GLN  50  -8.316  20.286  -4.201
 1133   2HG   GLN  50          2HG       GLN  50  -9.923  20.982  -4.409
 1134   1HE2  GLN  50          2HE2      GLN  50  -8.505  19.698  -1.970
 1135   2HE2  GLN  50          1HE2      GLN  50  -9.631  18.560  -1.406
 1136    H    GLU  51           H        GLU  51  -7.108  18.616  -7.940
 1137    HA   GLU  51           HA       GLU  51  -8.873  17.184  -9.756
 1138   1HB   GLU  51          1HB       GLU  51  -6.046  18.176 -10.255
 1139   2HB   GLU  51          2HB       GLU  51  -7.231  17.731 -11.484
 1140   1HG   GLU  51          1HG       GLU  51  -7.593  19.968  -9.469
 1141   2HG   GLU  51          2HG       GLU  51  -7.099  20.197 -11.147
 1142    H    VAL  52           H        VAL  52  -6.170  16.238  -7.788
 1143    HA   VAL  52           HA       VAL  52  -5.544  13.867  -9.398
 1144    HB   VAL  52           HB       VAL  52  -4.844  14.693  -6.561
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.137  12.199  -8.127
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.183  12.760  -6.754
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.869  12.299  -6.526
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.812  15.863  -8.596
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.679  15.159  -7.442
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.033  14.323  -8.954
 1151    H    VAL  53           H        VAL  53  -7.245  14.432  -6.269
 1152    HA   VAL  53           HA       VAL  53  -8.121  11.722  -6.009
 1153    HB   VAL  53           HB       VAL  53  -9.325  14.307  -4.969
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.996  11.408  -4.425
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.408  12.699  -3.296
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.089  12.700  -4.923
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.432  12.235  -3.834
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.158  13.967  -4.020
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.300  13.379  -2.812
 1160    H    ASP  54           H        ASP  54  -9.427  14.483  -7.765
 1161    HA   ASP  54           HA       ASP  54 -12.012  13.445  -8.313
 1162   1HB   ASP  54          1HB       ASP  54 -10.216  15.282  -9.911
 1163   2HB   ASP  54          2HB       ASP  54 -11.880  14.922 -10.372
 1164    H    LYS  55           H        LYS  55  -8.927  13.020 -10.072
 1165    HA   LYS  55           HA       LYS  55 -10.126  11.440 -12.171
 1166   1HB   LYS  55          1HB       LYS  55  -7.251  11.697 -11.245
 1167   2HB   LYS  55          2HB       LYS  55  -7.742  10.803 -12.686
 1168   1HG   LYS  55          1HG       LYS  55  -8.761  12.845 -13.617
 1169   2HG   LYS  55          2HG       LYS  55  -8.287  13.744 -12.177
 1170   1HD   LYS  55          1HD       LYS  55  -5.932  13.371 -12.657
 1171   2HD   LYS  55          2HD       LYS  55  -6.341  12.331 -14.022
 1172   1HE   LYS  55          1HE       LYS  55  -7.563  14.310 -15.033
 1173   2HE   LYS  55          2HE       LYS  55  -6.855  15.304 -13.759
 1174   1HZ   LYS  55          1HZ       LYS  55  -4.907  13.659 -15.037
 1175   2HZ   LYS  55          2HZ       LYS  55  -5.699  14.665 -16.154
 1176   3HZ   LYS  55          3HZ       LYS  55  -4.913  15.339 -14.807
 1177    H    VAL  56           H        VAL  56  -8.954  10.652  -8.963
 1178    HA   VAL  56           HA       VAL  56  -8.663   7.793  -9.364
 1179    HB   VAL  56           HB       VAL  56  -9.429   9.360  -6.882
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.506   6.519  -7.369
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.399   7.290  -5.787
 1182   3HG1  VAL  56          3HG1      VAL  56  -9.972   7.054  -6.548
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.208   9.919  -8.055
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.101   9.431  -6.365
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.704   8.281  -7.641
 1186    H    MET  57           H        MET  57 -11.319   9.721  -7.918
 1187    HA   MET  57           HA       MET  57 -13.178   7.627  -7.734
 1188   1HB   MET  57          1HB       MET  57 -13.695  10.558  -8.321
 1189   2HB   MET  57          2HB       MET  57 -14.912   9.405  -7.770
 1190   1HG   MET  57          1HG       MET  57 -13.298   8.946  -5.796
 1191   2HG   MET  57          2HG       MET  57 -12.504  10.445  -6.278
 1192   1HE   MET  57          1HE       MET  57 -13.272  10.102  -3.661
 1193   2HE   MET  57          2HE       MET  57 -14.677  10.962  -3.035
 1194   3HE   MET  57          3HE       MET  57 -14.850   9.302  -3.601
 1195    H    GLU  58           H        GLU  58 -12.117   9.394 -10.561
 1196    HA   GLU  58           HA       GLU  58 -14.333   8.331 -12.212
 1197   1HB   GLU  58          1HB       GLU  58 -13.284  10.657 -12.571
 1198   2HB   GLU  58          2HB       GLU  58 -11.870   9.805 -13.193
 1199   1HG   GLU  58          1HG       GLU  58 -13.196  10.296 -15.110
 1200   2HG   GLU  58          2HG       GLU  58 -13.486   8.589 -14.770
 1201    H    THR  59           H        THR  59 -10.905   7.689 -11.612
 1202    HA   THR  59           HA       THR  59 -10.754   5.741 -13.765
 1203    HB   THR  59           HB       THR  59  -9.024   5.620 -11.288
 1204    HG1  THR  59           HG1      THR  59  -8.141   7.212 -13.339
 1205   1HG2  THR  59          1HG2      THR  59  -8.816   3.934 -13.139
 1206   2HG2  THR  59          2HG2      THR  59  -8.392   5.253 -14.229
 1207   3HG2  THR  59          3HG2      THR  59  -7.343   4.864 -12.867
 1208    H    LEU  60           H        LEU  60 -11.443   5.519 -10.238
 1209    HA   LEU  60           HA       LEU  60 -11.797   2.661 -10.221
 1210   1HB   LEU  60          1HB       LEU  60 -13.205   4.789  -8.575
 1211   2HB   LEU  60          2HB       LEU  60 -13.100   3.075  -8.185
 1212    HG   LEU  60           HG       LEU  60 -10.689   4.892  -8.484
 1213   1HD1  LEU  60          1HD1      LEU  60 -12.209   3.996  -6.017
 1214   2HD1  LEU  60          2HD1      LEU  60 -10.602   4.723  -5.971
 1215   3HD1  LEU  60          3HD1      LEU  60 -11.974   5.652  -6.577
 1216   1HD2  LEU  60          1HD2      LEU  60 -11.108   2.019  -7.636
 1217   2HD2  LEU  60          2HD2      LEU  60  -9.955   2.668  -8.802
 1218   3HD2  LEU  60          3HD2      LEU  60  -9.703   2.926  -7.078
 1219    H    ASP  61           H        ASP  61 -14.238   5.287 -10.415
 1220    HA   ASP  61           HA       ASP  61 -16.469   3.691 -10.964
 1221   1HB   ASP  61          1HB       ASP  61 -15.702   6.439 -11.967
 1222   2HB   ASP  61          2HB       ASP  61 -17.255   5.703 -12.362
 1223    H    GLU  62           H        GLU  62 -13.688   4.263 -12.919
 1224    HA   GLU  62           HA       GLU  62 -15.019   3.130 -15.347
 1225   1HB   GLU  62          1HB       GLU  62 -12.422   4.544 -14.890
 1226   2HB   GLU  62          2HB       GLU  62 -12.826   3.767 -16.412
 1227   1HG   GLU  62          1HG       GLU  62 -14.722   5.209 -16.748
 1228   2HG   GLU  62          2HG       GLU  62 -14.587   5.859 -15.115
 1229    H    ASP  63           H        ASP  63 -14.563   1.491 -13.231
 1230    HA   ASP  63           HA       ASP  63 -12.277  -0.024 -12.899
 1231   1HB   ASP  63          1HB       ASP  63 -14.570  -0.433 -11.884
 1232   2HB   ASP  63          2HB       ASP  63 -14.998  -1.266 -13.376
 1233    H    GLY  64           H        GLY  64 -14.496  -0.055 -15.626
 1234   1HA   GLY  64          1HA       GLY  64 -14.384  -1.040 -17.734
 1235   2HA   GLY  64          2HA       GLY  64 -12.659  -0.723 -17.596
 1236    H    ASP  65           H        ASP  65 -12.981  -2.782 -15.114
 1237    HA   ASP  65           HA       ASP  65 -12.518  -5.174 -16.859
 1238   1HB   ASP  65          1HB       ASP  65 -11.457  -6.089 -14.703
 1239   2HB   ASP  65          2HB       ASP  65 -10.606  -4.790 -15.537
 1240    H    GLY  66           H        GLY  66 -14.580  -4.142 -14.042
 1241   1HA   GLY  66          1HA       GLY  66 -16.751  -5.167 -13.772
 1242   2HA   GLY  66          2HA       GLY  66 -16.105  -6.663 -14.445
 1243    H    GLU  67           H        GLU  67 -13.586  -6.324 -12.818
 1244    HA   GLU  67           HA       GLU  67 -14.580  -6.555 -10.052
 1245   1HB   GLU  67          1HB       GLU  67 -13.644  -8.791  -9.727
 1246   2HB   GLU  67          2HB       GLU  67 -14.794  -8.819 -11.065
 1247   1HG   GLU  67          1HG       GLU  67 -12.719  -8.386 -12.576
 1248   2HG   GLU  67          2HG       GLU  67 -11.782  -8.912 -11.177
 1249    H    CYS  68           H        CYS  68 -13.097  -5.659  -8.676
 1250    HA   CYS  68           HA       CYS  68 -10.345  -5.099  -9.725
 1251   1HB   CYS  68          1HB       CYS  68 -11.432  -3.867  -7.206
 1252   2HB   CYS  68          2HB       CYS  68 -10.310  -3.197  -8.387
 1253    HG   CYS  68           HG       CYS  68 -13.358  -3.029  -8.539
 1254    H    ASP  69           H        ASP  69  -8.661  -6.200  -8.879
 1255    HA   ASP  69           HA       ASP  69  -9.129  -8.117  -6.706
 1256   1HB   ASP  69          1HB       ASP  69  -7.687  -8.537  -8.776
 1257   2HB   ASP  69          2HB       ASP  69  -6.490  -7.474  -8.036
 1258    H    PHE  70           H        PHE  70  -6.930  -8.180  -5.189
 1259    HA   PHE  70           HA       PHE  70  -7.177  -5.781  -3.544
 1260   1HB   PHE  70          1HB       PHE  70  -6.854  -8.035  -2.540
 1261   2HB   PHE  70          2HB       PHE  70  -5.273  -8.142  -3.312
 1262    HD1  PHE  70           HD1      PHE  70  -3.493  -6.431  -2.711
 1263    HD2  PHE  70           HD2      PHE  70  -7.143  -6.872  -0.490
 1264    HE1  PHE  70           HE1      PHE  70  -2.473  -5.228  -0.796
 1265    HE2  PHE  70           HE2      PHE  70  -6.125  -5.670   1.424
 1266    HZ   PHE  70           HZ       PHE  70  -3.789  -4.847   1.272
 1267    H    GLN  71           H        GLN  71  -4.867  -7.011  -5.893
 1268    HA   GLN  71           HA       GLN  71  -2.672  -5.297  -5.284
 1269   1HB   GLN  71          1HB       GLN  71  -3.657  -6.419  -7.922
 1270   2HB   GLN  71          2HB       GLN  71  -2.129  -5.557  -7.740
 1271   1HG   GLN  71          1HG       GLN  71  -1.268  -7.211  -6.238
 1272   2HG   GLN  71          2HG       GLN  71  -2.852  -7.967  -6.060
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.087  -7.604  -8.249
 1274   2HE2  GLN  71          1HE2      GLN  71  -0.545  -8.843  -9.314
 1275    H    GLU  72           H        GLU  72  -5.639  -4.731  -7.143
 1276    HA   GLU  72           HA       GLU  72  -4.826  -2.084  -8.033
 1277   1HB   GLU  72          1HB       GLU  72  -7.451  -3.581  -7.970
 1278   2HB   GLU  72          2HB       GLU  72  -7.397  -1.876  -8.419
 1279   1HG   GLU  72          1HG       GLU  72  -7.258  -3.261 -10.431
 1280   2HG   GLU  72          2HG       GLU  72  -5.728  -2.419 -10.182
 1281    H    PHE  73           H        PHE  73  -6.127  -3.356  -5.116
 1282    HA   PHE  73           HA       PHE  73  -7.176  -0.780  -4.111
 1283   1HB   PHE  73          1HB       PHE  73  -8.185  -2.813  -3.224
 1284   2HB   PHE  73          2HB       PHE  73  -6.605  -3.462  -2.798
 1285    HD1  PHE  73           HD1      PHE  73  -9.175  -0.967  -1.948
 1286    HD2  PHE  73           HD2      PHE  73  -5.406  -2.685  -0.831
 1287    HE1  PHE  73           HE1      PHE  73  -9.344   0.118   0.276
 1288    HE2  PHE  73           HE2      PHE  73  -5.571  -1.604   1.396
 1289    HZ   PHE  73           HZ       PHE  73  -7.541  -0.202   1.950
 1290    H    MET  74           H        MET  74  -4.125  -2.586  -3.691
 1291    HA   MET  74           HA       MET  74  -3.167  -0.599  -1.807
 1292   1HB   MET  74          1HB       MET  74  -2.232  -3.071  -2.655
 1293   2HB   MET  74          2HB       MET  74  -1.087  -1.977  -3.424
 1294   1HG   MET  74          1HG       MET  74  -0.140  -2.431  -1.295
 1295   2HG   MET  74          2HG       MET  74  -0.889  -0.845  -1.114
 1296   1HE   MET  74          1HE       MET  74  -2.337  -0.225   0.624
 1297   2HE   MET  74          2HE       MET  74  -2.727  -1.269   1.997
 1298   3HE   MET  74          3HE       MET  74  -1.047  -0.995   1.543
 1299    H    ALA  75           H        ALA  75  -2.638  -0.951  -5.390
 1300    HA   ALA  75           HA       ALA  75  -1.024   1.401  -5.589
 1301   1HB   ALA  75          1HB       ALA  75  -2.792  -0.072  -7.544
 1302   2HB   ALA  75          2HB       ALA  75  -1.834   1.335  -8.005
 1303   3HB   ALA  75          3HB       ALA  75  -1.034  -0.122  -7.418
 1304    H    PHE  76           H        PHE  76  -4.542   1.091  -6.345
 1305    HA   PHE  76           HA       PHE  76  -4.884   3.871  -6.826
 1306   1HB   PHE  76          1HB       PHE  76  -6.754   1.649  -6.050
 1307   2HB   PHE  76          2HB       PHE  76  -7.354   3.303  -5.979
 1308    HD1  PHE  76           HD1      PHE  76  -6.579   4.782  -8.123
 1309    HD2  PHE  76           HD2      PHE  76  -7.116   0.519  -8.075
 1310    HE1  PHE  76           HE1      PHE  76  -6.897   4.793 -10.577
 1311    HE2  PHE  76           HE2      PHE  76  -7.434   0.533 -10.533
 1312    HZ   PHE  76           HZ       PHE  76  -7.325   2.670 -11.785
 1313    H    VAL  77           H        VAL  77  -4.996   2.066  -3.790
 1314    HA   VAL  77           HA       VAL  77  -5.942   4.241  -2.168
 1315    HB   VAL  77           HB       VAL  77  -4.278   1.791  -1.539
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.204   4.026   0.273
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.913   2.399   0.890
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.597   3.311   0.152
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.814   1.755  -2.174
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.297   0.878  -0.737
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.063   2.457  -0.575
 1322    H    SER  78           H        SER  78  -2.771   3.378  -3.421
 1323    HA   SER  78           HA       SER  78  -1.275   5.198  -1.753
 1324   1HB   SER  78          1HB       SER  78  -0.413   3.216  -3.192
 1325   2HB   SER  78          2HB       SER  78  -0.439   4.359  -4.531
 1326    HG   SER  78           HG       SER  78   1.580   4.342  -3.460
 1327    H    MET  79           H        MET  79  -2.437   5.453  -5.146
 1328    HA   MET  79           HA       MET  79  -1.505   8.004  -5.749
 1329   1HB   MET  79          1HB       MET  79  -4.118   6.673  -6.496
 1330   2HB   MET  79          2HB       MET  79  -3.590   8.205  -7.191
 1331   1HG   MET  79          1HG       MET  79  -1.854   5.731  -7.236
 1332   2HG   MET  79          2HG       MET  79  -2.997   6.105  -8.525
 1333   1HE   MET  79          1HE       MET  79  -3.237   8.189  -9.593
 1334   2HE   MET  79          2HE       MET  79  -1.903   9.193 -10.178
 1335   3HE   MET  79          3HE       MET  79  -2.047   7.519 -10.706
 1336    H    VAL  80           H        VAL  80  -4.400   7.185  -3.848
 1337    HA   VAL  80           HA       VAL  80  -5.247   9.955  -3.623
 1338    HB   VAL  80           HB       VAL  80  -5.926   7.569  -1.870
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.114  10.342  -2.143
 1340   2HG1  VAL  80          2HG1      VAL  80  -7.965   9.003  -1.373
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.451   9.595  -0.689
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.505   7.391  -4.332
 1343   2HG2  VAL  80          2HG2      VAL  80  -7.894   7.333  -3.246
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.523   8.816  -4.125
 1345    H    THR  81           H        THR  81  -3.612   7.707  -1.355
 1346    HA   THR  81           HA       THR  81  -3.212   9.596   0.730
 1347    HB   THR  81           HB       THR  81  -1.242   7.421  -0.021
 1348    HG1  THR  81           HG1      THR  81  -2.737   6.037   0.403
 1349   1HG2  THR  81          1HG2      THR  81  -2.084   8.713   2.586
 1350   2HG2  THR  81          2HG2      THR  81  -1.031   7.302   2.479
 1351   3HG2  THR  81          3HG2      THR  81  -0.512   8.844   1.797
 1352    H    THR  82           H        THR  82  -1.258   8.828  -2.131
 1353    HA   THR  82           HA       THR  82   0.838  10.731  -1.492
 1354    HB   THR  82           HB       THR  82   1.561  10.318  -3.846
 1355    HG1  THR  82           HG1      THR  82   0.229   8.497  -4.782
 1356   1HG2  THR  82          1HG2      THR  82   2.227   8.795  -2.004
 1357   2HG2  THR  82          2HG2      THR  82   0.796   7.813  -2.321
 1358   3HG2  THR  82          3HG2      THR  82   2.065   7.941  -3.539
 1359    H    ALA  83           H        ALA  83  -2.288  10.957  -2.972
 1360    HA   ALA  83           HA       ALA  83  -1.933  13.193  -4.679
 1361   1HB   ALA  83          1HB       ALA  83  -4.046  11.811  -4.395
 1362   2HB   ALA  83          2HB       ALA  83  -4.354  12.725  -2.921
 1363   3HB   ALA  83          3HB       ALA  83  -4.302  13.552  -4.477
 1364    H    CYS  84           H        CYS  84  -2.036  12.970  -1.194
 1365    HA   CYS  84           HA       CYS  84  -2.485  15.804  -0.747
 1366   1HB   CYS  84          1HB       CYS  84  -2.108  15.331   1.556
 1367   2HB   CYS  84          2HB       CYS  84  -2.892  13.888   0.916
 1368    HG   CYS  84           HG       CYS  84   0.065  14.078   1.808
 1369    H    HIS  85           H        HIS  85  -0.916  17.392  -0.257
 1370    HA   HIS  85           HA       HIS  85   1.479  17.424  -1.679
 1371   1HB   HIS  85          1HB       HIS  85   2.236  19.151   0.040
 1372   2HB   HIS  85          2HB       HIS  85   0.685  19.474  -0.735
 1373    HD1  HIS  85           HD1      HIS  85   1.448  17.120   2.162
 1374    HD2  HIS  85           HD2      HIS  85  -0.829  20.513   1.341
 1375    HE1  HIS  85           HE1      HIS  85   0.059  17.568   4.232
 1376    H    GLU  86           H        GLU  86   3.745  17.604  -0.533
 1377    HA   GLU  86           HA       GLU  86   4.643  15.096   0.245
 1378   1HB   GLU  86          1HB       GLU  86   5.682  17.798   1.153
 1379   2HB   GLU  86          2HB       GLU  86   6.563  16.282   1.328
 1380   1HG   GLU  86          1HG       GLU  86   5.564  17.350  -1.325
 1381   2HG   GLU  86          2HG       GLU  86   7.203  17.595  -0.722
 1382    H    PHE  87           H        PHE  87   3.371  13.995   1.755
 1383    HA   PHE  87           HA       PHE  87   2.378  15.160   4.176
 1384   1HB   PHE  87          1HB       PHE  87   2.110  12.754   4.911
 1385   2HB   PHE  87          2HB       PHE  87   1.348  13.142   3.369
 1386    HD1  PHE  87           HD1      PHE  87   2.411  12.454   1.232
 1387    HD2  PHE  87           HD2      PHE  87   3.989  11.260   5.044
 1388    HE1  PHE  87           HE1      PHE  87   3.752  10.687   0.123
 1389    HE2  PHE  87           HE2      PHE  87   5.330   9.493   3.936
 1390    HZ   PHE  87           HZ       PHE  87   5.208   9.205   1.477
 1391    H    PHE  88           H        PHE  88   5.499  13.825   3.322
 1392    HA   PHE  88           HA       PHE  88   6.522  13.108   5.841
 1393   1HB   PHE  88          1HB       PHE  88   8.108  14.744   3.850
 1394   2HB   PHE  88          2HB       PHE  88   8.703  13.516   4.965
 1395    HD1  PHE  88           HD1      PHE  88   7.877  11.094   4.647
 1396    HD2  PHE  88           HD2      PHE  88   7.437  14.150   1.664
 1397    HE1  PHE  88           HE1      PHE  88   7.556   9.353   2.909
 1398    HE2  PHE  88           HE2      PHE  88   7.114  12.413  -0.072
 1399    HZ   PHE  88           HZ       PHE  88   7.179  10.015   0.547
 1400    H    GLU  89           H        GLU  89   5.891  16.286   4.497
 1401    HA   GLU  89           HA       GLU  89   6.982  17.596   6.936
 1402   1HB   GLU  89          1HB       GLU  89   5.958  18.793   4.343
 1403   2HB   GLU  89          2HB       GLU  89   6.711  19.687   5.665
 1404   1HG   GLU  89          1HG       GLU  89   8.073  17.419   4.189
 1405   2HG   GLU  89          2HG       GLU  89   8.285  19.120   3.774
 1406    H    HIS  90           H        HIS  90   4.738  16.152   7.531
 1407    HA   HIS  90           HA       HIS  90   2.244  17.491   7.144
 1408   1HB   HIS  90          1HB       HIS  90   2.499  15.146   7.993
 1409   2HB   HIS  90          2HB       HIS  90   3.075  15.804   9.525
 1410    HD1  HIS  90           HD1      HIS  90   1.212  15.714  11.175
 1411    HD2  HIS  90           HD2      HIS  90  -0.156  16.785   7.386
 1412    HE1  HIS  90           HE1      HIS  90  -1.268  16.174  11.412
 1413    H    GLU  91           H        GLU  91   1.164  19.029   8.453
 1414    HA   GLU  91           HA       GLU  91   2.862  20.920   9.831
 1415   1HB   GLU  91          1HB       GLU  91  -0.132  20.629   9.527
 1416   2HB   GLU  91          2HB       GLU  91   0.569  21.889  10.543
 1417   1HG   GLU  91          1HG       GLU  91   0.129  22.709   8.244
 1418   2HG   GLU  91          2HG       GLU  91   1.849  22.748   8.633
  Start of MODEL   17
    1   1H    MET   0          1H        MET   0 -12.388   6.802  13.704
    2   2H    MET   0          2H        MET   0 -11.922   6.988  15.327
    3   3H    MET   0          3H        MET   0 -11.709   8.266  14.233
    4    HA   MET   0           HA       MET   0 -10.071   7.015  13.003
    5   1HB   MET   0          1HB       MET   0  -9.487   6.905  15.977
    6   2HB   MET   0          2HB       MET   0  -8.310   7.039  14.671
    7   1HG   MET   0          1HG       MET   0  -8.515   9.259  15.410
    8   2HG   MET   0          2HG       MET   0  -9.618   9.211  14.036
    9   1HE   MET   0          1HE       MET   0  -9.200  10.856  16.984
   10   2HE   MET   0          2HE       MET   0 -10.158  11.568  15.688
   11   3HE   MET   0          3HE       MET   0 -10.851  11.382  17.305
   12    H    SER   1           H        SER   1 -10.942   4.981  12.240
   13    HA   SER   1           HA       SER   1 -11.288   2.693  13.938
   14   1HB   SER   1          1HB       SER   1 -11.649   1.480  11.967
   15   2HB   SER   1          2HB       SER   1 -12.069   3.116  11.467
   16    HG   SER   1           HG       SER   1  -9.424   2.722  11.220
   17    H    GLU   2           H        GLU   2  -9.857   0.637  13.483
   18    HA   GLU   2           HA       GLU   2  -7.230   1.181  14.473
   19   1HB   GLU   2          1HB       GLU   2  -8.504  -1.002  14.692
   20   2HB   GLU   2          2HB       GLU   2  -8.095  -1.325  13.006
   21   1HG   GLU   2          1HG       GLU   2  -5.724  -1.247  13.506
   22   2HG   GLU   2          2HG       GLU   2  -6.048  -0.734  15.162
   23    H    LEU   3           H        LEU   3  -8.499   0.719  11.216
   24    HA   LEU   3           HA       LEU   3  -6.022   0.384   9.861
   25   1HB   LEU   3          1HB       LEU   3  -8.557   0.258   9.044
   26   2HB   LEU   3          2HB       LEU   3  -8.256   1.924   8.558
   27    HG   LEU   3           HG       LEU   3  -6.685  -0.528   7.700
   28   1HD1  LEU   3          1HD1      LEU   3  -8.979   0.024   6.658
   29   2HD1  LEU   3          2HD1      LEU   3  -8.185   1.440   5.966
   30   3HD1  LEU   3          3HD1      LEU   3  -7.623  -0.178   5.549
   31   1HD2  LEU   3          1HD2      LEU   3  -6.195   2.432   7.329
   32   2HD2  LEU   3          2HD2      LEU   3  -5.062   1.187   7.855
   33   3HD2  LEU   3          3HD2      LEU   3  -5.576   1.254   6.171
   34    H    GLU   4           H        GLU   4  -7.888   3.403  10.478
   35    HA   GLU   4           HA       GLU   4  -6.108   5.194   9.236
   36   1HB   GLU   4          1HB       GLU   4  -7.819   5.519  11.718
   37   2HB   GLU   4          2HB       GLU   4  -6.925   6.855  10.994
   38   1HG   GLU   4          1HG       GLU   4  -9.121   6.973  10.067
   39   2HG   GLU   4          2HG       GLU   4  -8.113   6.277   8.799
   40    H    LYS   5           H        LYS   5  -6.071   3.992  12.584
   41    HA   LYS   5           HA       LYS   5  -3.859   5.351  13.619
   42   1HB   LYS   5          1HB       LYS   5  -4.556   2.437  14.037
   43   2HB   LYS   5          2HB       LYS   5  -3.556   3.424  15.100
   44   1HG   LYS   5          1HG       LYS   5  -6.391   4.217  14.398
   45   2HG   LYS   5          2HG       LYS   5  -6.041   3.143  15.749
   46   1HD   LYS   5          1HD       LYS   5  -4.437   4.945  16.600
   47   2HD   LYS   5          2HD       LYS   5  -5.147   6.014  15.391
   48   1HE   LYS   5          1HE       LYS   5  -7.396   5.561  16.365
   49   2HE   LYS   5          2HE       LYS   5  -6.621   4.610  17.632
   50   1HZ   LYS   5          1HZ       LYS   5  -5.880   7.421  17.068
   51   2HZ   LYS   5          2HZ       LYS   5  -7.095   7.004  18.179
   52   3HZ   LYS   5          3HZ       LYS   5  -5.498   6.493  18.438
   53    H    ALA   6           H        ALA   6  -3.930   2.418  11.631
   54    HA   ALA   6           HA       ALA   6  -1.030   2.094  11.604
   55   1HB   ALA   6          1HB       ALA   6  -3.383   0.759  10.296
   56   2HB   ALA   6          2HB       ALA   6  -1.772   0.467   9.643
   57   3HB   ALA   6          3HB       ALA   6  -2.135   0.052  11.318
   58    H    MET   7           H        MET   7  -3.383   3.714   9.535
   59    HA   MET   7           HA       MET   7  -1.684   3.945   7.238
   60   1HB   MET   7          1HB       MET   7  -4.213   4.562   7.521
   61   2HB   MET   7          2HB       MET   7  -3.606   6.126   8.063
   62   1HG   MET   7          1HG       MET   7  -3.974   6.311   5.693
   63   2HG   MET   7          2HG       MET   7  -2.229   6.209   5.929
   64   1HE   MET   7          1HE       MET   7  -2.425   5.907   3.427
   65   2HE   MET   7          2HE       MET   7  -1.061   4.902   3.935
   66   3HE   MET   7          3HE       MET   7  -2.209   4.297   2.744
   67    H    VAL   8           H        VAL   8  -2.134   6.025  10.090
   68    HA   VAL   8           HA       VAL   8  -0.166   7.996   9.304
   69    HB   VAL   8           HB       VAL   8  -1.055   7.332  12.119
   70   1HG1  VAL   8          1HG1      VAL   8  -0.142   9.889  10.763
   71   2HG1  VAL   8          2HG1      VAL   8  -0.656   9.755  12.445
   72   3HG1  VAL   8          3HG1      VAL   8   0.805   8.931  11.902
   73   1HG2  VAL   8          1HG2      VAL   8  -2.419   8.985   9.970
   74   2HG2  VAL   8          2HG2      VAL   8  -3.062   7.556  10.777
   75   3HG2  VAL   8          3HG2      VAL   8  -2.844   9.053  11.681
   76    H    ALA   9           H        ALA   9  -0.050   5.011  11.209
   77    HA   ALA   9           HA       ALA   9   2.549   5.286  12.329
   78   1HB   ALA   9          1HB       ALA   9   0.863   3.512  12.878
   79   2HB   ALA   9          2HB       ALA   9   1.259   2.731  11.347
   80   3HB   ALA   9          3HB       ALA   9   2.490   2.890  12.601
   81    H    LEU  10           H        LEU  10   1.506   3.715   9.304
   82    HA   LEU  10           HA       LEU  10   3.938   2.803   8.303
   83   1HB   LEU  10          1HB       LEU  10   1.445   3.866   7.023
   84   2HB   LEU  10          2HB       LEU  10   2.818   3.435   6.006
   85    HG   LEU  10           HG       LEU  10   1.862   1.484   8.103
   86   1HD1  LEU  10          1HD1      LEU  10   0.670   1.859   5.340
   87   2HD1  LEU  10          2HD1      LEU  10   0.374   0.476   6.391
   88   3HD1  LEU  10          3HD1      LEU  10  -0.166   2.082   6.877
   89   1HD2  LEU  10          1HD2      LEU  10   3.158   1.221   5.365
   90   2HD2  LEU  10          2HD2      LEU  10   3.946   0.965   6.921
   91   3HD2  LEU  10          3HD2      LEU  10   2.685  -0.138   6.381
   92    H    ILE  11           H        ILE  11   2.403   5.924   7.544
   93    HA   ILE  11           HA       ILE  11   4.499   7.046   6.044
   94    HB   ILE  11           HB       ILE  11   2.580   8.501   7.885
   95   1HG1  ILE  11          1HG1      ILE  11   2.307   7.883   4.928
   96   2HG1  ILE  11          2HG1      ILE  11   1.548   6.917   6.195
   97   1HG2  ILE  11          1HG2      ILE  11   4.246   9.375   5.509
   98   2HG2  ILE  11          2HG2      ILE  11   2.930  10.336   6.182
   99   3HG2  ILE  11          3HG2      ILE  11   4.350   9.977   7.163
  100   1HD1  ILE  11          1HD1      ILE  11   0.438   9.011   7.033
  101   2HD1  ILE  11          2HD1      ILE  11   1.079   9.856   5.624
  102   3HD1  ILE  11          3HD1      ILE  11  -0.074   8.538   5.413
  103    H    ASP  12           H        ASP  12   4.029   7.032   9.582
  104    HA   ASP  12           HA       ASP  12   6.207   8.833  10.022
  105   1HB   ASP  12          1HB       ASP  12   4.412   8.456  11.702
  106   2HB   ASP  12          2HB       ASP  12   5.014   6.818  11.958
  107    H    VAL  13           H        VAL  13   6.038   5.254   9.907
  108    HA   VAL  13           HA       VAL  13   8.787   4.959  10.807
  109    HB   VAL  13           HB       VAL  13   7.073   3.047   9.170
  110   1HG1  VAL  13          1HG1      VAL  13   9.708   2.719  10.623
  111   2HG1  VAL  13          2HG1      VAL  13   8.702   1.350  10.151
  112   3HG1  VAL  13          3HG1      VAL  13   9.373   2.417   8.917
  113   1HG2  VAL  13          1HG2      VAL  13   6.177   3.670  11.442
  114   2HG2  VAL  13          2HG2      VAL  13   6.581   1.960  11.285
  115   3HG2  VAL  13          3HG2      VAL  13   7.670   3.048  12.145
  116    H    PHE  14           H        PHE  14   7.306   5.158   7.575
  117    HA   PHE  14           HA       PHE  14   9.679   4.721   6.079
  118   1HB   PHE  14          1HB       PHE  14   7.482   5.005   4.995
  119   2HB   PHE  14          2HB       PHE  14   7.438   6.692   5.512
  120    HD1  PHE  14           HD1      PHE  14   9.140   8.314   4.628
  121    HD2  PHE  14           HD2      PHE  14   8.776   4.317   3.096
  122    HE1  PHE  14           HE1      PHE  14  10.441   8.966   2.615
  123    HE2  PHE  14           HE2      PHE  14  10.075   4.968   1.088
  124    HZ   PHE  14           HZ       PHE  14  10.906   7.292   0.848
  125    H    HIS  15           H        HIS  15   8.564   7.480   7.928
  126    HA   HIS  15           HA       HIS  15  10.651   9.275   6.967
  127   1HB   HIS  15          1HB       HIS  15   8.514  10.173   7.763
  128   2HB   HIS  15          2HB       HIS  15   8.792   9.466   9.355
  129    HD1  HIS  15           HD1      HIS  15  10.603  11.854   6.983
  130    HD2  HIS  15           HD2      HIS  15  10.054  11.224  11.067
  131    HE1  HIS  15           HE1      HIS  15  11.809  13.740   8.168
  132    H    GLN  16           H        GLN  16  10.230   7.064   9.674
  133    HA   GLN  16           HA       GLN  16  12.241   7.987  11.408
  134   1HB   GLN  16          1HB       GLN  16  10.643   6.087  11.856
  135   2HB   GLN  16          2HB       GLN  16  11.651   5.071  10.827
  136   1HG   GLN  16          1HG       GLN  16  13.545   5.331  12.290
  137   2HG   GLN  16          2HG       GLN  16  12.715   6.572  13.231
  138   1HE2  GLN  16          2HE2      GLN  16  12.039   5.709  15.197
  139   2HE2  GLN  16          1HE2      GLN  16  11.412   4.147  15.413
  140    H    TYR  17           H        TYR  17  12.595   5.771   8.621
  141    HA   TYR  17           HA       TYR  17  15.455   5.512   8.985
  142   1HB   TYR  17          1HB       TYR  17  13.570   4.902   6.701
  143   2HB   TYR  17          2HB       TYR  17  15.314   4.689   6.540
  144    HD1  TYR  17           HD1      TYR  17  12.560   3.885   8.967
  145    HD2  TYR  17           HD2      TYR  17  16.197   2.588   7.082
  146    HE1  TYR  17           HE1      TYR  17  12.389   1.706  10.135
  147    HE2  TYR  17           HE2      TYR  17  16.024   0.408   8.252
  148    HH   TYR  17           HH       TYR  17  13.893  -0.123  10.842
  149    H    SER  18           H        SER  18  13.390   7.482   6.854
  150    HA   SER  18           HA       SER  18  15.791   8.980   5.927
  151   1HB   SER  18          1HB       SER  18  14.357   9.890   4.224
  152   2HB   SER  18          2HB       SER  18  14.032   8.161   4.305
  153    HG   SER  18           HG       SER  18  12.190   9.750   4.326
  154    H    GLY  19           H        GLY  19  15.641   9.652   8.473
  155   1HA   GLY  19          1HA       GLY  19  14.124  12.241   8.580
  156   2HA   GLY  19          2HA       GLY  19  14.406  11.229  10.002
  157    H    ARG  20           H        ARG  20  17.106  10.687   8.425
  158    HA   ARG  20           HA       ARG  20  18.772  12.508   9.989
  159   1HB   ARG  20          1HB       ARG  20  19.376  10.150   9.046
  160   2HB   ARG  20          2HB       ARG  20  19.643  10.995   7.525
  161   1HG   ARG  20          1HG       ARG  20  21.780  11.087   8.456
  162   2HG   ARG  20          2HG       ARG  20  21.111  12.619   9.010
  163   1HD   ARG  20          1HD       ARG  20  20.569  11.644  11.181
  164   2HD   ARG  20          2HD       ARG  20  21.081  10.051  10.628
  165    HE   ARG  20           HE       ARG  20  23.224  10.723  11.309
  166   1HH1  ARG  20          1HH1      ARG  20  23.286  12.482   8.791
  167   2HH1  ARG  20          2HH1      ARG  20  23.774  14.000   9.470
  168   1HH2  ARG  20          1HH2      ARG  20  23.063  13.071  12.734
  169   2HH2  ARG  20          2HH2      ARG  20  23.650  14.332  11.702
  170    H    GLU  21           H        GLU  21  17.450  12.611   6.709
  171    HA   GLU  21           HA       GLU  21  18.269  15.453   6.680
  172   1HB   GLU  21          1HB       GLU  21  19.090  13.501   4.503
  173   2HB   GLU  21          2HB       GLU  21  19.255  15.254   4.398
  174   1HG   GLU  21          1HG       GLU  21  20.625  15.138   6.536
  175   2HG   GLU  21          2HG       GLU  21  20.640  13.386   6.334
  176    H    GLY  22           H        GLY  22  16.675  12.824   4.846
  177   1HA   GLY  22          1HA       GLY  22  14.767  12.916   3.466
  178   2HA   GLY  22          2HA       GLY  22  14.140  13.982   4.719
  179    H    ASP  23           H        ASP  23  17.009  15.135   3.257
  180    HA   ASP  23           HA       ASP  23  15.966  17.570   2.371
  181   1HB   ASP  23          1HB       ASP  23  18.229  15.957   1.145
  182   2HB   ASP  23          2HB       ASP  23  17.906  17.653   0.782
  183    H    LYS  24           H        LYS  24  16.573  14.712   0.296
  184    HA   LYS  24           HA       LYS  24  14.687  15.802  -1.721
  185   1HB   LYS  24          1HB       LYS  24  16.440  13.320  -1.736
  186   2HB   LYS  24          2HB       LYS  24  15.431  13.852  -3.082
  187   1HG   LYS  24          1HG       LYS  24  16.682  15.926  -3.273
  188   2HG   LYS  24          2HG       LYS  24  17.614  15.538  -1.827
  189   1HD   LYS  24          1HD       LYS  24  18.384  13.432  -3.047
  190   2HD   LYS  24          2HD       LYS  24  17.688  14.139  -4.506
  191   1HE   LYS  24          1HE       LYS  24  20.009  15.121  -2.860
  192   2HE   LYS  24          2HE       LYS  24  19.917  14.867  -4.603
  193   1HZ   LYS  24          1HZ       LYS  24  18.279  16.705  -4.678
  194   2HZ   LYS  24          2HZ       LYS  24  18.577  17.000  -3.035
  195   3HZ   LYS  24          3HZ       LYS  24  19.825  17.195  -4.171
  196    H    HIS  25           H        HIS  25  12.902  14.427  -2.462
  197    HA   HIS  25           HA       HIS  25  11.796  12.688  -0.287
  198   1HB   HIS  25          1HB       HIS  25   9.623  13.067  -1.586
  199   2HB   HIS  25          2HB       HIS  25  10.288  14.493  -0.788
  200    HD1  HIS  25           HD1      HIS  25  12.027  15.906  -2.474
  201    HD2  HIS  25           HD2      HIS  25   9.082  13.548  -4.248
  202    HE1  HIS  25           HE1      HIS  25  11.775  16.744  -4.851
  203    H    LYS  26           H        LYS  26  13.782  11.635  -1.882
  204    HA   LYS  26           HA       LYS  26  12.281   9.680  -3.572
  205   1HB   LYS  26          1HB       LYS  26  14.985  10.896  -4.198
  206   2HB   LYS  26          2HB       LYS  26  14.162   9.662  -5.153
  207   1HG   LYS  26          1HG       LYS  26  12.362  11.168  -5.691
  208   2HG   LYS  26          2HG       LYS  26  12.958  12.374  -4.550
  209   1HD   LYS  26          1HD       LYS  26  14.991  12.669  -5.888
  210   2HD   LYS  26          2HD       LYS  26  14.450  11.422  -7.013
  211   1HE   LYS  26          1HE       LYS  26  13.968  13.723  -7.845
  212   2HE   LYS  26          2HE       LYS  26  12.503  12.766  -7.625
  213   1HZ   LYS  26          1HZ       LYS  26  13.580  14.654  -5.603
  214   2HZ   LYS  26          2HZ       LYS  26  12.357  15.045  -6.711
  215   3HZ   LYS  26          3HZ       LYS  26  12.092  13.835  -5.548
  216    H    LEU  27           H        LEU  27  13.158   7.540  -3.550
  217    HA   LEU  27           HA       LEU  27  15.276   7.032  -1.480
  218   1HB   LEU  27          1HB       LEU  27  12.872   6.400  -0.830
  219   2HB   LEU  27          2HB       LEU  27  12.958   5.187  -2.102
  220    HG   LEU  27           HG       LEU  27  15.010   4.252  -0.998
  221   1HD1  LEU  27          1HD1      LEU  27  14.405   6.489   0.918
  222   2HD1  LEU  27          2HD1      LEU  27  15.037   4.978   1.573
  223   3HD1  LEU  27          3HD1      LEU  27  15.964   5.869   0.374
  224   1HD2  LEU  27          1HD2      LEU  27  12.446   4.397   0.615
  225   2HD2  LEU  27          2HD2      LEU  27  12.847   3.208  -0.623
  226   3HD2  LEU  27          3HD2      LEU  27  13.729   3.223   0.904
  227    H    LYS  28           H        LYS  28  16.863   5.540  -2.110
  228    HA   LYS  28           HA       LYS  28  16.872   4.877  -4.979
  229   1HB   LYS  28          1HB       LYS  28  18.944   4.538  -2.791
  230   2HB   LYS  28          2HB       LYS  28  19.203   4.035  -4.463
  231   1HG   LYS  28          1HG       LYS  28  18.810   6.332  -5.236
  232   2HG   LYS  28          2HG       LYS  28  18.501   6.850  -3.578
  233   1HD   LYS  28          1HD       LYS  28  20.800   6.137  -2.954
  234   2HD   LYS  28          2HD       LYS  28  21.104   5.715  -4.640
  235   1HE   LYS  28          1HE       LYS  28  20.602   8.069  -5.287
  236   2HE   LYS  28          2HE       LYS  28  20.410   8.470  -3.580
  237   1HZ   LYS  28          1HZ       LYS  28  22.830   7.092  -3.924
  238   2HZ   LYS  28          2HZ       LYS  28  22.769   8.353  -5.060
  239   3HZ   LYS  28          3HZ       LYS  28  22.589   8.688  -3.404
  240    H    LYS  29           H        LYS  29  17.168   2.660  -5.745
  241    HA   LYS  29           HA       LYS  29  15.533   0.720  -4.478
  242   1HB   LYS  29          1HB       LYS  29  16.837  -0.880  -6.051
  243   2HB   LYS  29          2HB       LYS  29  15.871   0.404  -6.773
  244   1HG   LYS  29          1HG       LYS  29  17.726   1.646  -7.424
  245   2HG   LYS  29          2HG       LYS  29  18.742   1.012  -6.135
  246   1HD   LYS  29          1HD       LYS  29  19.070  -1.058  -7.264
  247   2HD   LYS  29          2HD       LYS  29  17.774  -0.721  -8.412
  248   1HE   LYS  29          1HE       LYS  29  19.063   1.088  -9.407
  249   2HE   LYS  29          2HE       LYS  29  20.326   0.902  -8.190
  250   1HZ   LYS  29          1HZ       LYS  29  20.179  -1.578  -9.133
  251   2HZ   LYS  29          2HZ       LYS  29  19.757  -0.713 -10.533
  252   3HZ   LYS  29          3HZ       LYS  29  21.234  -0.402  -9.760
  253    H    SER  30           H        SER  30  19.062   1.136  -4.435
  254    HA   SER  30           HA       SER  30  19.779  -1.227  -3.095
  255   1HB   SER  30          1HB       SER  30  21.026   1.515  -2.798
  256   2HB   SER  30          2HB       SER  30  21.790  -0.013  -2.367
  257    HG   SER  30           HG       SER  30  22.070  -0.464  -4.429
  258    H    GLU  31           H        GLU  31  18.580   1.827  -1.738
  259    HA   GLU  31           HA       GLU  31  18.999   0.830   0.982
  260   1HB   GLU  31          1HB       GLU  31  17.385   3.275   0.174
  261   2HB   GLU  31          2HB       GLU  31  18.098   2.946   1.754
  262   1HG   GLU  31          1HG       GLU  31  20.349   3.070   0.796
  263   2HG   GLU  31          2HG       GLU  31  19.670   3.328  -0.811
  264    H    LEU  32           H        LEU  32  16.327   1.182  -1.292
  265    HA   LEU  32           HA       LEU  32  14.188   0.545   0.492
  266   1HB   LEU  32          1HB       LEU  32  13.663   1.327  -1.750
  267   2HB   LEU  32          2HB       LEU  32  14.574   0.007  -2.473
  268    HG   LEU  32           HG       LEU  32  12.957  -1.623  -1.679
  269   1HD1  LEU  32          1HD1      LEU  32  11.807   0.758  -0.215
  270   2HD1  LEU  32          2HD1      LEU  32  10.838  -0.677  -0.552
  271   3HD1  LEU  32          3HD1      LEU  32  12.282  -0.805   0.445
  272   1HD2  LEU  32          1HD2      LEU  32  12.479  -0.301  -3.774
  273   2HD2  LEU  32          2HD2      LEU  32  11.038  -0.946  -2.990
  274   3HD2  LEU  32          3HD2      LEU  32  11.455   0.758  -2.806
  275    H    LYS  33           H        LYS  33  16.336  -1.590  -1.440
  276    HA   LYS  33           HA       LYS  33  15.146  -4.015  -0.748
  277   1HB   LYS  33          1HB       LYS  33  17.131  -3.684  -2.293
  278   2HB   LYS  33          2HB       LYS  33  18.144  -3.563  -0.854
  279   1HG   LYS  33          1HG       LYS  33  17.105  -5.830  -0.164
  280   2HG   LYS  33          2HG       LYS  33  16.566  -5.943  -1.839
  281   1HD   LYS  33          1HD       LYS  33  19.431  -5.624  -0.892
  282   2HD   LYS  33          2HD       LYS  33  18.720  -7.073  -1.600
  283   1HE   LYS  33          1HE       LYS  33  19.812  -6.086  -3.430
  284   2HE   LYS  33          2HE       LYS  33  18.153  -5.521  -3.624
  285   1HZ   LYS  33          1HZ       LYS  33  19.733  -3.837  -1.917
  286   2HZ   LYS  33          2HZ       LYS  33  20.356  -3.945  -3.495
  287   3HZ   LYS  33          3HZ       LYS  33  18.759  -3.425  -3.243
  288    H    GLU  34           H        GLU  34  17.865  -2.437   0.956
  289    HA   GLU  34           HA       GLU  34  18.013  -4.126   3.184
  290   1HB   GLU  34          1HB       GLU  34  18.297  -1.104   3.160
  291   2HB   GLU  34          2HB       GLU  34  18.892  -2.174   4.431
  292   1HG   GLU  34          1HG       GLU  34  20.258  -3.369   2.688
  293   2HG   GLU  34          2HG       GLU  34  19.770  -2.129   1.532
  294    H    LEU  35           H        LEU  35  15.695  -1.498   2.581
  295    HA   LEU  35           HA       LEU  35  14.466  -1.611   5.198
  296   1HB   LEU  35          1HB       LEU  35  14.207   0.318   3.626
  297   2HB   LEU  35          2HB       LEU  35  13.254  -0.715   2.564
  298    HG   LEU  35           HG       LEU  35  11.621  -1.069   4.410
  299   1HD1  LEU  35          1HD1      LEU  35  13.603   0.659   5.874
  300   2HD1  LEU  35          2HD1      LEU  35  11.892   0.792   6.285
  301   3HD1  LEU  35          3HD1      LEU  35  12.716  -0.755   6.445
  302   1HD2  LEU  35          1HD2      LEU  35  12.253   1.773   3.572
  303   2HD2  LEU  35          2HD2      LEU  35  11.111   0.659   2.820
  304   3HD2  LEU  35          3HD2      LEU  35  10.769   1.328   4.416
  305    H    ILE  36           H        ILE  36  13.817  -3.339   2.146
  306    HA   ILE  36           HA       ILE  36  11.392  -4.626   2.937
  307    HB   ILE  36           HB       ILE  36  13.650  -5.575   1.154
  308   1HG1  ILE  36          1HG1      ILE  36  10.953  -4.331   0.509
  309   2HG1  ILE  36          2HG1      ILE  36  12.483  -3.456   0.496
  310   1HG2  ILE  36          1HG2      ILE  36  10.864  -6.654   1.660
  311   2HG2  ILE  36          2HG2      ILE  36  11.788  -7.059   0.216
  312   3HG2  ILE  36          3HG2      ILE  36  12.393  -7.516   1.805
  313   1HD1  ILE  36          1HD1      ILE  36  13.264  -5.339  -1.146
  314   2HD1  ILE  36          2HD1      ILE  36  11.538  -5.632  -1.356
  315   3HD1  ILE  36          3HD1      ILE  36  12.220  -4.057  -1.758
  316    H    ASN  37           H        ASN  37  14.787  -5.340   3.581
  317    HA   ASN  37           HA       ASN  37  14.457  -7.970   4.602
  318   1HB   ASN  37          1HB       ASN  37  16.629  -7.043   3.947
  319   2HB   ASN  37          2HB       ASN  37  16.559  -5.907   5.294
  320   1HD2  ASN  37          2HD2      ASN  37  16.139  -7.101   7.529
  321   2HD2  ASN  37          1HD2      ASN  37  17.030  -8.525   7.773
  322    H    ASN  38           H        ASN  38  14.638  -4.862   6.404
  323    HA   ASN  38           HA       ASN  38  14.070  -6.300   8.917
  324   1HB   ASN  38          1HB       ASN  38  15.716  -4.397   8.749
  325   2HB   ASN  38          2HB       ASN  38  14.344  -3.318   8.491
  326   1HD2  ASN  38          2HD2      ASN  38  15.451  -2.495  10.685
  327   2HD2  ASN  38          1HD2      ASN  38  14.783  -3.139  12.106
  328    H    GLU  39           H        GLU  39  12.038  -5.404   6.518
  329    HA   GLU  39           HA       GLU  39   9.872  -4.596   8.450
  330   1HB   GLU  39          1HB       GLU  39  10.263  -3.799   5.555
  331   2HB   GLU  39          2HB       GLU  39   8.811  -3.452   6.494
  332   1HG   GLU  39          1HG       GLU  39  11.582  -2.606   7.372
  333   2HG   GLU  39          2HG       GLU  39  10.517  -1.572   6.419
  334    H    LEU  40           H        LEU  40  10.836  -6.803   5.925
  335    HA   LEU  40           HA       LEU  40   8.114  -8.074   6.074
  336   1HB   LEU  40          1HB       LEU  40   9.960  -7.604   3.746
  337   2HB   LEU  40          2HB       LEU  40   8.880  -8.997   3.717
  338    HG   LEU  40           HG       LEU  40   7.754  -6.285   4.417
  339   1HD1  LEU  40          1HD1      LEU  40   8.516  -7.266   1.663
  340   2HD1  LEU  40          2HD1      LEU  40   7.217  -6.097   1.905
  341   3HD1  LEU  40          3HD1      LEU  40   8.860  -5.703   2.405
  342   1HD2  LEU  40          1HD2      LEU  40   6.670  -8.735   2.979
  343   2HD2  LEU  40          2HD2      LEU  40   6.310  -8.263   4.640
  344   3HD2  LEU  40          3HD2      LEU  40   5.751  -7.265   3.300
  345    H    SER  41           H        SER  41  10.679  -8.513   7.634
  346    HA   SER  41           HA       SER  41  11.710 -11.085   6.771
  347   1HB   SER  41          1HB       SER  41  13.136 -10.932   8.595
  348   2HB   SER  41          2HB       SER  41  12.705  -9.235   8.424
  349    HG   SER  41           HG       SER  41  12.430  -9.938  10.565
  350    H    HIS  42           H        HIS  42   9.018 -10.035   8.742
  351    HA   HIS  42           HA       HIS  42   8.636 -12.562  10.109
  352   1HB   HIS  42          1HB       HIS  42   6.793 -10.210   9.604
  353   2HB   HIS  42          2HB       HIS  42   6.345 -11.607  10.584
  354    HD1  HIS  42           HD1      HIS  42   9.747  -9.926  10.529
  355    HD2  HIS  42           HD2      HIS  42   6.531 -10.461  13.127
  356    HE1  HIS  42           HE1      HIS  42  10.489  -9.033  12.780
  357    H    PHE  43           H        PHE  43   6.956 -11.022   7.339
  358    HA   PHE  43           HA       PHE  43   5.280 -13.280   6.799
  359   1HB   PHE  43          1HB       PHE  43   6.244 -11.028   5.013
  360   2HB   PHE  43          2HB       PHE  43   5.039 -12.218   4.520
  361    HD1  PHE  43           HD1      PHE  43   2.825 -12.305   5.606
  362    HD2  PHE  43           HD2      PHE  43   5.733  -9.330   6.680
  363    HE1  PHE  43           HE1      PHE  43   1.062 -11.000   6.760
  364    HE2  PHE  43           HE2      PHE  43   3.969  -8.026   7.836
  365    HZ   PHE  43           HZ       PHE  43   1.634  -8.860   7.876
  366    H    LEU  44           H        LEU  44   8.619 -12.734   6.270
  367    HA   LEU  44           HA       LEU  44   9.270 -14.105   3.955
  368   1HB   LEU  44          1HB       LEU  44  10.731 -13.096   5.961
  369   2HB   LEU  44          2HB       LEU  44  10.830 -14.786   6.432
  370    HG   LEU  44           HG       LEU  44  12.736 -14.273   5.035
  371   1HD1  LEU  44          1HD1      LEU  44  11.358 -16.449   4.706
  372   2HD1  LEU  44          2HD1      LEU  44  10.874 -15.729   3.170
  373   3HD1  LEU  44          3HD1      LEU  44  12.577 -16.038   3.501
  374   1HD2  LEU  44          1HD2      LEU  44  11.276 -12.357   3.830
  375   2HD2  LEU  44          2HD2      LEU  44  12.691 -13.072   3.066
  376   3HD2  LEU  44          3HD2      LEU  44  11.081 -13.626   2.619
  377    H    GLU  45           H        GLU  45   8.156 -15.486   7.002
  378    HA   GLU  45           HA       GLU  45   8.660 -18.232   6.169
  379   1HB   GLU  45          1HB       GLU  45   6.815 -17.278   8.370
  380   2HB   GLU  45          2HB       GLU  45   7.571 -18.865   8.221
  381   1HG   GLU  45          1HG       GLU  45   9.813 -17.744   8.385
  382   2HG   GLU  45          2HG       GLU  45   8.978 -16.224   8.708
  383    H    GLU  46           H        GLU  46   5.868 -16.055   6.168
  384    HA   GLU  46           HA       GLU  46   4.098 -18.197   5.172
  385   1HB   GLU  46          1HB       GLU  46   3.592 -15.249   5.665
  386   2HB   GLU  46          2HB       GLU  46   2.359 -16.434   5.230
  387   1HG   GLU  46          1HG       GLU  46   2.805 -17.705   7.266
  388   2HG   GLU  46          2HG       GLU  46   4.128 -16.617   7.687
  389    H    ILE  47           H        ILE  47   5.958 -18.073   3.271
  390    HA   ILE  47           HA       ILE  47   4.648 -16.552   1.036
  391    HB   ILE  47           HB       ILE  47   7.611 -16.919   1.577
  392   1HG1  ILE  47          1HG1      ILE  47   5.959 -14.442   0.980
  393   2HG1  ILE  47          2HG1      ILE  47   6.359 -14.980   2.608
  394   1HG2  ILE  47          1HG2      ILE  47   6.145 -16.132  -0.957
  395   2HG2  ILE  47          2HG2      ILE  47   7.829 -15.698  -0.672
  396   3HG2  ILE  47          3HG2      ILE  47   7.361 -17.394  -0.758
  397   1HD1  ILE  47          1HD1      ILE  47   8.819 -14.941   1.815
  398   2HD1  ILE  47          2HD1      ILE  47   8.225 -13.995   0.451
  399   3HD1  ILE  47          3HD1      ILE  47   8.035 -13.388   2.095
  400    H    LYS  48           H        LYS  48   4.008 -17.894  -0.591
  401    HA   LYS  48           HA       LYS  48   4.991 -20.714  -0.541
  402   1HB   LYS  48          1HB       LYS  48   2.576 -20.489  -0.376
  403   2HB   LYS  48          2HB       LYS  48   2.537 -19.442  -1.792
  404   1HG   LYS  48          1HG       LYS  48   1.865 -21.806  -2.282
  405   2HG   LYS  48          2HG       LYS  48   3.245 -21.266  -3.233
  406   1HD   LYS  48          1HD       LYS  48   4.775 -22.542  -1.976
  407   2HD   LYS  48          2HD       LYS  48   3.675 -22.686  -0.605
  408   1HE   LYS  48          1HE       LYS  48   3.014 -23.896  -3.292
  409   2HE   LYS  48          2HE       LYS  48   3.971 -24.768  -2.095
  410   1HZ   LYS  48          1HZ       LYS  48   1.971 -23.948  -0.575
  411   2HZ   LYS  48          2HZ       LYS  48   1.150 -24.056  -2.058
  412   3HZ   LYS  48          3HZ       LYS  48   1.933 -25.420  -1.424
  413    H    GLU  49           H        GLU  49   4.095 -18.216  -2.965
  414    HA   GLU  49           HA       GLU  49   5.549 -19.583  -5.073
  415   1HB   GLU  49          1HB       GLU  49   4.668 -16.685  -5.052
  416   2HB   GLU  49          2HB       GLU  49   4.955 -17.710  -6.458
  417   1HG   GLU  49          1HG       GLU  49   3.074 -19.155  -5.810
  418   2HG   GLU  49          2HG       GLU  49   2.793 -18.163  -4.378
  419    H    GLN  50           H        GLN  50   7.765 -19.717  -4.865
  420    HA   GLN  50           HA       GLN  50   9.287 -17.517  -3.641
  421   1HB   GLN  50          1HB       GLN  50  10.157 -20.130  -4.914
  422   2HB   GLN  50          2HB       GLN  50  11.249 -18.992  -4.123
  423   1HG   GLN  50          1HG       GLN  50  10.231 -19.324  -2.000
  424   2HG   GLN  50          2HG       GLN  50   8.827 -20.120  -2.710
  425   1HE2  GLN  50          2HE2      GLN  50  10.307 -21.436  -0.680
  426   2HE2  GLN  50          1HE2      GLN  50  11.122 -22.761  -1.362
  427    H    GLU  51           H        GLU  51   8.413 -18.638  -6.823
  428    HA   GLU  51           HA       GLU  51  10.537 -17.228  -8.221
  429   1HB   GLU  51          1HB       GLU  51   7.877 -18.321  -9.202
  430   2HB   GLU  51          2HB       GLU  51   9.125 -17.655 -10.255
  431   1HG   GLU  51          1HG       GLU  51   9.470 -20.016 -10.269
  432   2HG   GLU  51          2HG       GLU  51  10.721 -19.358  -9.215
  433    H    VAL  52           H        VAL  52   7.495 -16.230  -6.869
  434    HA   VAL  52           HA       VAL  52   7.241 -13.842  -8.549
  435    HB   VAL  52           HB       VAL  52   6.111 -14.516  -5.810
  436   1HG1  VAL  52          1HG1      VAL  52   5.648 -12.194  -7.696
  437   2HG1  VAL  52          2HG1      VAL  52   4.515 -12.621  -6.413
  438   3HG1  VAL  52          3HG1      VAL  52   6.160 -12.129  -6.010
  439   1HG2  VAL  52          1HG2      VAL  52   5.385 -15.880  -7.859
  440   2HG2  VAL  52          2HG2      VAL  52   4.100 -15.090  -6.946
  441   3HG2  VAL  52          3HG2      VAL  52   4.664 -14.388  -8.462
  442    H    VAL  53           H        VAL  53   8.487 -14.535  -5.250
  443    HA   VAL  53           HA       VAL  53   9.361 -11.865  -4.763
  444    HB   VAL  53           HB       VAL  53  10.549 -14.446  -3.698
  445   1HG1  VAL  53          1HG1      VAL  53  10.549 -11.596  -2.654
  446   2HG1  VAL  53          2HG1      VAL  53  11.169 -12.992  -1.773
  447   3HG1  VAL  53          3HG1      VAL  53  11.947 -12.477  -3.269
  448   1HG2  VAL  53          1HG2      VAL  53   8.220 -12.744  -2.762
  449   2HG2  VAL  53          2HG2      VAL  53   8.168 -14.433  -3.266
  450   3HG2  VAL  53          3HG2      VAL  53   8.985 -13.984  -1.769
  451    H    ASP  54           H        ASP  54  10.828 -14.609  -6.414
  452    HA   ASP  54           HA       ASP  54  13.490 -13.662  -6.596
  453   1HB   ASP  54          1HB       ASP  54  11.873 -15.326  -8.546
  454   2HB   ASP  54          2HB       ASP  54  13.616 -15.083  -8.664
  455    H    LYS  55           H        LYS  55  10.704 -13.125  -8.782
  456    HA   LYS  55           HA       LYS  55  12.218 -11.460 -10.591
  457   1HB   LYS  55          1HB       LYS  55   9.229 -11.717 -10.136
  458   2HB   LYS  55          2HB       LYS  55   9.938 -10.775 -11.443
  459   1HG   LYS  55          1HG       LYS  55  10.653 -13.687 -11.063
  460   2HG   LYS  55          2HG       LYS  55   9.205 -13.221 -11.950
  461   1HD   LYS  55          1HD       LYS  55  10.725 -11.724 -13.373
  462   2HD   LYS  55          2HD       LYS  55  12.081 -12.567 -12.625
  463   1HE   LYS  55          1HE       LYS  55  11.644 -13.760 -14.632
  464   2HE   LYS  55          2HE       LYS  55  10.927 -14.739 -13.352
  465   1HZ   LYS  55          1HZ       LYS  55   8.809 -13.480 -13.833
  466   2HZ   LYS  55          2HZ       LYS  55   9.563 -12.925 -15.251
  467   3HZ   LYS  55          3HZ       LYS  55   9.307 -14.588 -15.017
  468    H    VAL  56           H        VAL  56  10.575 -10.810  -7.571
  469    HA   VAL  56           HA       VAL  56  10.341  -7.944  -7.919
  470    HB   VAL  56           HB       VAL  56  10.513  -9.767  -5.507
  471   1HG1  VAL  56          1HG1      VAL  56  10.378  -6.751  -5.645
  472   2HG1  VAL  56          2HG1      VAL  56   9.799  -7.650  -4.242
  473   3HG1  VAL  56          3HG1      VAL  56  11.497  -7.745  -4.713
  474   1HG2  VAL  56          1HG2      VAL  56   8.429  -9.759  -6.864
  475   2HG2  VAL  56          2HG2      VAL  56   8.161  -9.100  -5.250
  476   3HG2  VAL  56          3HG2      VAL  56   8.305  -8.015  -6.633
  477    H    MET  57           H        MET  57  12.763  -9.921  -6.150
  478    HA   MET  57           HA       MET  57  14.583  -7.848  -5.634
  479   1HB   MET  57          1HB       MET  57  15.123 -10.769  -6.253
  480   2HB   MET  57          2HB       MET  57  16.327  -9.655  -5.604
  481   1HG   MET  57          1HG       MET  57  13.660 -10.155  -4.263
  482   2HG   MET  57          2HG       MET  57  15.120 -11.062  -3.866
  483   1HE   MET  57          1HE       MET  57  15.177 -10.500  -1.489
  484   2HE   MET  57          2HE       MET  57  15.072  -8.888  -0.767
  485   3HE   MET  57          3HE       MET  57  13.671  -9.591  -1.573
  486    H    GLU  58           H        GLU  58  13.884  -9.470  -8.647
  487    HA   GLU  58           HA       GLU  58  16.274  -8.315  -9.960
  488   1HB   GLU  58          1HB       GLU  58  15.152 -10.670 -10.456
  489   2HB   GLU  58          2HB       GLU  58  14.045  -9.717 -11.441
  490   1HG   GLU  58          1HG       GLU  58  17.065  -9.609 -11.713
  491   2HG   GLU  58          2HG       GLU  58  16.022 -10.620 -12.709
  492    H    THR  59           H        THR  59  12.754  -7.858  -9.878
  493    HA   THR  59           HA       THR  59  12.785  -5.799 -11.928
  494    HB   THR  59           HB       THR  59  10.769  -5.975  -9.675
  495    HG1  THR  59           HG1      THR  59  11.372  -7.996 -11.034
  496   1HG2  THR  59          1HG2      THR  59  10.799  -4.094 -11.421
  497   2HG2  THR  59          2HG2      THR  59  10.344  -5.330 -12.594
  498   3HG2  THR  59          3HG2      THR  59   9.281  -4.972 -11.233
  499    H    LEU  60           H        LEU  60  12.894  -5.704  -8.334
  500    HA   LEU  60           HA       LEU  60  13.126  -2.850  -8.133
  501   1HB   LEU  60          1HB       LEU  60  12.688  -4.217  -6.166
  502   2HB   LEU  60          2HB       LEU  60  14.166  -5.138  -6.429
  503    HG   LEU  60           HG       LEU  60  15.533  -3.179  -5.959
  504   1HD1  LEU  60          1HD1      LEU  60  12.859  -1.775  -5.980
  505   2HD1  LEU  60          2HD1      LEU  60  14.231  -1.094  -5.108
  506   3HD1  LEU  60          3HD1      LEU  60  14.334  -1.348  -6.847
  507   1HD2  LEU  60          1HD2      LEU  60  14.489  -4.575  -4.075
  508   2HD2  LEU  60          2HD2      LEU  60  15.083  -2.977  -3.626
  509   3HD2  LEU  60          3HD2      LEU  60  13.356  -3.241  -3.860
  510    H    ASP  61           H        ASP  61  15.696  -5.356  -8.080
  511    HA   ASP  61           HA       ASP  61  17.889  -3.624  -8.189
  512   1HB   ASP  61          1HB       ASP  61  18.023  -6.118  -7.993
  513   2HB   ASP  61          2HB       ASP  61  17.647  -6.235  -9.713
  514    H    GLU  62           H        GLU  62  15.482  -4.178 -10.596
  515    HA   GLU  62           HA       GLU  62  17.170  -2.907 -12.707
  516   1HB   GLU  62          1HB       GLU  62  14.531  -4.345 -12.743
  517   2HB   GLU  62          2HB       GLU  62  15.157  -3.501 -14.151
  518   1HG   GLU  62          1HG       GLU  62  16.749  -5.631 -12.715
  519   2HG   GLU  62          2HG       GLU  62  15.647  -6.015 -14.038
  520    H    ASP  63           H        ASP  63  16.379  -1.384 -10.637
  521    HA   ASP  63           HA       ASP  63  14.099   0.222 -10.661
  522   1HB   ASP  63          1HB       ASP  63  15.961   0.577  -9.131
  523   2HB   ASP  63          2HB       ASP  63  16.958   1.172 -10.459
  524    H    GLY  64           H        GLY  64  16.820   0.213 -12.903
  525   1HA   GLY  64          1HA       GLY  64  17.215   1.305 -14.917
  526   2HA   GLY  64          2HA       GLY  64  15.489   0.977 -15.168
  527    H    ASP  65           H        ASP  65  15.394   2.991 -12.585
  528    HA   ASP  65           HA       ASP  65  15.208   5.411 -14.321
  529   1HB   ASP  65          1HB       ASP  65  13.982   4.760 -11.632
  530   2HB   ASP  65          2HB       ASP  65  13.837   6.333 -12.418
  531    H    GLY  66           H        GLY  66  16.887   4.293 -11.283
  532   1HA   GLY  66          1HA       GLY  66  19.026   5.289 -10.711
  533   2HA   GLY  66          2HA       GLY  66  18.470   6.798 -11.434
  534    H    GLU  67           H        GLU  67  15.772   6.415 -10.155
  535    HA   GLU  67           HA       GLU  67  16.382   6.602  -7.261
  536   1HB   GLU  67          1HB       GLU  67  15.100   8.855  -8.844
  537   2HB   GLU  67          2HB       GLU  67  15.153   8.779  -7.083
  538   1HG   GLU  67          1HG       GLU  67  17.670   8.600  -7.256
  539   2HG   GLU  67          2HG       GLU  67  17.509   8.941  -8.979
  540    H    CYS  68           H        CYS  68  14.714   5.664  -6.093
  541    HA   CYS  68           HA       CYS  68  12.196   5.029  -7.583
  542   1HB   CYS  68          1HB       CYS  68  13.082   3.786  -4.975
  543   2HB   CYS  68          2HB       CYS  68  11.952   3.145  -6.167
  544    HG   CYS  68           HG       CYS  68  14.440   2.068  -6.356
  545    H    ASP  69           H        ASP  69  10.362   6.061  -6.981
  546    HA   ASP  69           HA       ASP  69  10.417   7.894  -4.686
  547   1HB   ASP  69          1HB       ASP  69   8.059   8.408  -5.487
  548   2HB   ASP  69          2HB       ASP  69   9.334   8.710  -6.668
  549    H    PHE  70           H        PHE  70   7.984   7.856  -3.580
  550    HA   PHE  70           HA       PHE  70   8.014   5.421  -1.980
  551   1HB   PHE  70          1HB       PHE  70   7.399   7.739  -1.119
  552   2HB   PHE  70          2HB       PHE  70   5.900   7.603  -2.033
  553    HD1  PHE  70           HD1      PHE  70   4.363   5.597  -1.550
  554    HD2  PHE  70           HD2      PHE  70   7.587   6.777   1.033
  555    HE1  PHE  70           HE1      PHE  70   3.330   4.337   0.318
  556    HE2  PHE  70           HE2      PHE  70   6.549   5.518   2.900
  557    HZ   PHE  70           HZ       PHE  70   4.424   4.297   2.543
  558    H    GLN  71           H        GLN  71   6.247   6.520  -4.786
  559    HA   GLN  71           HA       GLN  71   4.006   4.743  -4.557
  560   1HB   GLN  71          1HB       GLN  71   5.349   5.626  -7.128
  561   2HB   GLN  71          2HB       GLN  71   3.669   5.130  -6.917
  562   1HG   GLN  71          1HG       GLN  71   3.318   7.067  -5.393
  563   2HG   GLN  71          2HG       GLN  71   4.975   7.585  -5.707
  564   1HE2  GLN  71          2HE2      GLN  71   1.832   8.140  -6.695
  565   2HE2  GLN  71          1HE2      GLN  71   2.135   8.707  -8.266
  566    H    GLU  72           H        GLU  72   7.287   4.322  -5.826
  567    HA   GLU  72           HA       GLU  72   6.797   1.660  -6.875
  568   1HB   GLU  72          1HB       GLU  72   9.337   3.156  -6.167
  569   2HB   GLU  72          2HB       GLU  72   9.338   1.535  -6.862
  570   1HG   GLU  72          1HG       GLU  72   8.339   2.277  -8.883
  571   2HG   GLU  72          2HG       GLU  72   7.846   3.814  -8.170
  572    H    PHE  73           H        PHE  73   7.436   2.934  -3.745
  573    HA   PHE  73           HA       PHE  73   8.344   0.373  -2.577
  574   1HB   PHE  73          1HB       PHE  73   9.179   2.222  -1.359
  575   2HB   PHE  73          2HB       PHE  73   7.686   3.134  -1.540
  576    HD1  PHE  73           HD1      PHE  73   5.603   2.310  -0.283
  577    HD2  PHE  73           HD2      PHE  73   9.570   0.911   0.577
  578    HE1  PHE  73           HE1      PHE  73   4.841   1.511   1.936
  579    HE2  PHE  73           HE2      PHE  73   8.808   0.110   2.795
  580    HZ   PHE  73           HZ       PHE  73   6.442   0.411   3.475
  581    H    MET  74           H        MET  74   5.226   2.123  -2.709
  582    HA   MET  74           HA       MET  74   3.958   0.068  -1.096
  583   1HB   MET  74          1HB       MET  74   3.076   2.466  -1.680
  584   2HB   MET  74          2HB       MET  74   2.467   1.705  -3.150
  585   1HG   MET  74          1HG       MET  74   0.693   1.603  -1.529
  586   2HG   MET  74          2HG       MET  74   1.352  -0.026  -1.669
  587   1HE   MET  74          1HE       MET  74   0.721  -1.073   0.348
  588   2HE   MET  74          2HE       MET  74   2.469  -1.344   0.319
  589   3HE   MET  74          3HE       MET  74   1.663  -0.937   1.831
  590    H    ALA  75           H        ALA  75   3.831   0.614  -4.691
  591    HA   ALA  75           HA       ALA  75   2.455  -1.742  -5.337
  592   1HB   ALA  75          1HB       ALA  75   3.214   0.101  -6.911
  593   2HB   ALA  75          2HB       ALA  75   4.810  -0.650  -6.890
  594   3HB   ALA  75          3HB       ALA  75   3.424  -1.541  -7.520
  595    H    PHE  76           H        PHE  76   5.980  -1.417  -4.789
  596    HA   PHE  76           HA       PHE  76   6.441  -4.221  -5.366
  597   1HB   PHE  76          1HB       PHE  76   8.062  -2.009  -4.128
  598   2HB   PHE  76          2HB       PHE  76   8.629  -3.669  -3.963
  599    HD1  PHE  76           HD1      PHE  76   7.169  -1.454  -6.636
  600    HD2  PHE  76           HD2      PHE  76  10.081  -4.442  -5.620
  601    HE1  PHE  76           HE1      PHE  76   8.046  -1.389  -8.953
  602    HE2  PHE  76           HE2      PHE  76  10.951  -4.386  -7.938
  603    HZ   PHE  76           HZ       PHE  76   9.937  -2.855  -9.605
  604    H    VAL  77           H        VAL  77   5.703  -2.413  -2.428
  605    HA   VAL  77           HA       VAL  77   6.220  -4.626  -0.632
  606    HB   VAL  77           HB       VAL  77   4.615  -2.071  -0.385
  607   1HG1  VAL  77          1HG1      VAL  77   4.875  -4.357   1.581
  608   2HG1  VAL  77          2HG1      VAL  77   4.511  -2.711   2.101
  609   3HG1  VAL  77          3HG1      VAL  77   3.401  -3.563   1.028
  610   1HG2  VAL  77          1HG2      VAL  77   7.200  -2.196  -0.333
  611   2HG2  VAL  77          2HG2      VAL  77   6.406  -1.351   0.997
  612   3HG2  VAL  77          3HG2      VAL  77   7.002  -2.996   1.225
  613    H    SER  78           H        SER  78   3.453  -3.581  -2.546
  614    HA   SER  78           HA       SER  78   1.531  -5.345  -1.310
  615   1HB   SER  78          1HB       SER  78   1.025  -3.340  -2.801
  616   2HB   SER  78          2HB       SER  78   1.481  -4.350  -4.168
  617    HG   SER  78           HG       SER  78  -0.852  -4.234  -3.258
  618    H    MET  79           H        MET  79   3.350  -5.609  -4.402
  619    HA   MET  79           HA       MET  79   2.476  -8.148  -5.166
  620   1HB   MET  79          1HB       MET  79   5.176  -6.820  -5.479
  621   2HB   MET  79          2HB       MET  79   4.773  -8.354  -6.249
  622   1HG   MET  79          1HG       MET  79   3.044  -7.365  -7.552
  623   2HG   MET  79          2HG       MET  79   3.042  -5.898  -6.573
  624   1HE   MET  79          1HE       MET  79   5.094  -8.226  -8.782
  625   2HE   MET  79          2HE       MET  79   4.056  -7.311  -9.872
  626   3HE   MET  79          3HE       MET  79   5.805  -7.123  -9.968
  627    H    VAL  80           H        VAL  80   5.337  -7.398  -3.171
  628    HA   VAL  80           HA       VAL  80   6.085 -10.085  -2.652
  629    HB   VAL  80           HB       VAL  80   6.390  -7.636  -0.883
  630   1HG1  VAL  80          1HG1      VAL  80   7.598 -10.407  -0.756
  631   2HG1  VAL  80          2HG1      VAL  80   8.337  -9.015   0.036
  632   3HG1  VAL  80          3HG1      VAL  80   6.723  -9.546   0.511
  633   1HG2  VAL  80          1HG2      VAL  80   7.432  -7.487  -3.143
  634   2HG2  VAL  80          2HG2      VAL  80   8.638  -7.527  -1.856
  635   3HG2  VAL  80          3HG2      VAL  80   8.317  -8.976  -2.810
  636    H    THR  81           H        THR  81   3.772  -7.978  -0.947
  637    HA   THR  81           HA       THR  81   3.209  -9.886   1.152
  638    HB   THR  81           HB       THR  81   1.352  -7.730   0.106
  639    HG1  THR  81           HG1      THR  81   3.377  -7.527   2.077
  640   1HG2  THR  81          1HG2      THR  81   0.478  -9.415   1.756
  641   2HG2  THR  81          2HG2      THR  81   1.716  -8.869   2.888
  642   3HG2  THR  81          3HG2      THR  81   0.458  -7.755   2.352
  643    H    THR  82           H        THR  82   1.538  -9.015  -1.872
  644    HA   THR  82           HA       THR  82  -0.449 -11.108  -1.617
  645    HB   THR  82           HB       THR  82  -1.027 -10.518  -3.943
  646    HG1  THR  82           HG1      THR  82   0.333  -8.636  -4.706
  647   1HG2  THR  82          1HG2      THR  82  -0.460  -8.252  -2.025
  648   2HG2  THR  82          2HG2      THR  82  -1.330  -8.010  -3.540
  649   3HG2  THR  82          3HG2      THR  82  -1.991  -9.082  -2.305
  650    H    ALA  83           H        ALA  83   2.825 -11.028  -2.684
  651    HA   ALA  83           HA       ALA  83   2.873 -13.068  -4.642
  652   1HB   ALA  83          1HB       ALA  83   4.900 -12.475  -2.464
  653   2HB   ALA  83          2HB       ALA  83   5.204 -13.498  -3.867
  654   3HB   ALA  83          3HB       ALA  83   4.876 -11.779  -4.084
  655    H    CYS  84           H        CYS  84   2.461 -13.250  -1.170
  656    HA   CYS  84           HA       CYS  84   2.927 -16.110  -0.981
  657   1HB   CYS  84          1HB       CYS  84   2.085 -15.910   1.272
  658   2HB   CYS  84          2HB       CYS  84   3.063 -14.478   0.950
  659    HG   CYS  84           HG       CYS  84   0.982 -13.039   0.871
  660    H    HIS  85           H        HIS  85   1.277 -17.742  -0.716
  661    HA   HIS  85           HA       HIS  85  -0.808 -17.747  -2.561
  662   1HB   HIS  85          1HB       HIS  85  -1.860 -19.525  -1.107
  663   2HB   HIS  85          2HB       HIS  85  -0.158 -19.802  -1.476
  664    HD1  HIS  85           HD1      HIS  85  -0.691 -17.115   0.960
  665    HD2  HIS  85           HD2      HIS  85  -0.161 -21.247   1.106
  666    HE1  HIS  85           HE1      HIS  85  -0.109 -17.678   3.360
  667    H    GLU  86           H        GLU  86  -3.247 -17.962  -1.850
  668    HA   GLU  86           HA       GLU  86  -4.319 -15.481  -1.263
  669   1HB   GLU  86          1HB       GLU  86  -5.381 -18.244  -0.645
  670   2HB   GLU  86          2HB       GLU  86  -6.337 -16.790  -0.357
  671   1HG   GLU  86          1HG       GLU  86  -6.899 -17.648  -2.555
  672   2HG   GLU  86          2HG       GLU  86  -5.980 -16.157  -2.763
  673    H    PHE  87           H        PHE  87  -3.389 -14.308   0.433
  674    HA   PHE  87           HA       PHE  87  -2.769 -15.394   3.004
  675   1HB   PHE  87          1HB       PHE  87  -2.712 -13.032   3.766
  676   2HB   PHE  87          2HB       PHE  87  -1.822 -13.259   2.261
  677    HD1  PHE  87           HD1      PHE  87  -5.020 -12.049   3.715
  678    HD2  PHE  87           HD2      PHE  87  -2.514 -12.201   0.230
  679    HE1  PHE  87           HE1      PHE  87  -6.444 -10.343   2.617
  680    HE2  PHE  87           HE2      PHE  87  -3.940 -10.494  -0.869
  681    HZ   PHE  87           HZ       PHE  87  -5.903  -9.565   0.325
  682    H    PHE  88           H        PHE  88  -5.760 -14.330   1.570
  683    HA   PHE  88           HA       PHE  88  -7.343 -13.717   3.828
  684   1HB   PHE  88          1HB       PHE  88  -8.220 -15.463   1.507
  685   2HB   PHE  88          2HB       PHE  88  -9.254 -14.484   2.543
  686    HD1  PHE  88           HD1      PHE  88  -8.656 -11.910   2.642
  687    HD2  PHE  88           HD2      PHE  88  -7.488 -14.561  -0.533
  688    HE1  PHE  88           HE1      PHE  88  -8.358  -9.967   1.127
  689    HE2  PHE  88           HE2      PHE  88  -7.195 -12.619  -2.046
  690    HZ   PHE  88           HZ       PHE  88  -7.631 -10.323  -1.217
  691    H    GLU  89           H        GLU  89  -6.271 -16.863   2.647
  692    HA   GLU  89           HA       GLU  89  -7.696 -18.216   4.865
  693   1HB   GLU  89          1HB       GLU  89  -6.008 -19.301   2.590
  694   2HB   GLU  89          2HB       GLU  89  -6.833 -20.295   3.791
  695   1HG   GLU  89          1HG       GLU  89  -8.994 -19.503   3.074
  696   2HG   GLU  89          2HG       GLU  89  -8.260 -18.285   2.030
  697    H    HIS  90           H        HIS  90  -5.950 -16.621   6.062
  698    HA   HIS  90           HA       HIS  90  -3.247 -17.481   6.284
  699   1HB   HIS  90          1HB       HIS  90  -3.992 -15.345   7.215
  700   2HB   HIS  90          2HB       HIS  90  -5.042 -16.182   8.357
  701    HD1  HIS  90           HD1      HIS  90  -3.620 -18.017   9.925
  702    HD2  HIS  90           HD2      HIS  90  -1.515 -14.807   8.298
  703    HE1  HIS  90           HE1      HIS  90  -1.489 -17.799  11.276
  704    H    GLU  91           H        GLU  91  -2.839 -19.639   6.628
  705    HA   GLU  91           HA       GLU  91  -3.690 -20.792   9.208
  706   1HB   GLU  91          1HB       GLU  91  -5.534 -21.436   7.722
  707   2HB   GLU  91          2HB       GLU  91  -4.384 -22.087   6.553
  708   1HG   GLU  91          1HG       GLU  91  -3.694 -23.818   8.060
  709   2HG   GLU  91          2HG       GLU  91  -4.546 -23.068   9.411
  710   1H    MET   0          1H        MET   0   9.770  -7.404  15.548
  711   2H    MET   0          2H        MET   0   9.022  -7.621  17.058
  712   3H    MET   0          3H        MET   0   9.010  -8.878  15.918
  713    HA   MET   0           HA       MET   0   7.618  -7.597  14.441
  714   1HB   MET   0          1HB       MET   0   6.510  -7.544  17.265
  715   2HB   MET   0          2HB       MET   0   5.586  -7.649  15.766
  716   1HG   MET   0          1HG       MET   0   5.657  -9.883  16.486
  717   2HG   MET   0          2HG       MET   0   6.987  -9.812  15.332
  718   1HE   MET   0          1HE       MET   0   6.049 -11.514  18.124
  719   2HE   MET   0          2HE       MET   0   7.223 -12.203  17.005
  720   3HE   MET   0          3HE       MET   0   7.616 -12.052  18.724
  721    H    SER   1           H        SER   1   8.608  -5.551  13.884
  722    HA   SER   1           HA       SER   1   8.641  -3.306  15.671
  723   1HB   SER   1          1HB       SER   1   9.358  -2.045  13.823
  724   2HB   SER   1          2HB       SER   1   9.860  -3.671  13.368
  725    HG   SER   1           HG       SER   1   7.304  -3.265  12.659
  726    H    GLU   2           H        GLU   2   7.320  -1.228  15.006
  727    HA   GLU   2           HA       GLU   2   4.559  -1.783  15.497
  728   1HB   GLU   2          1HB       GLU   2   5.774   0.391  15.986
  729   2HB   GLU   2          2HB       GLU   2   5.672   0.748  14.261
  730   1HG   GLU   2          1HG       GLU   2   3.250   0.670  14.327
  731   2HG   GLU   2          2HG       GLU   2   3.274   0.123  16.004
  732    H    LEU   3           H        LEU   3   6.389  -1.260  12.531
  733    HA   LEU   3           HA       LEU   3   4.194  -0.890  10.761
  734   1HB   LEU   3          1HB       LEU   3   6.835  -0.756  10.415
  735   2HB   LEU   3          2HB       LEU   3   6.626  -2.411   9.849
  736    HG   LEU   3           HG       LEU   3   5.234   0.064   8.774
  737   1HD1  LEU   3          1HD1      LEU   3   7.677  -0.476   8.147
  738   2HD1  LEU   3          2HD1      LEU   3   7.020  -1.874   7.296
  739   3HD1  LEU   3          3HD1      LEU   3   6.541  -0.246   6.818
  740   1HD2  LEU   3          1HD2      LEU   3   4.818  -2.886   8.263
  741   2HD2  LEU   3          2HD2      LEU   3   3.609  -1.647   8.601
  742   3HD2  LEU   3          3HD2      LEU   3   4.417  -1.685   7.035
  743    H    GLU   4           H        GLU   4   5.921  -3.926  11.641
  744    HA   GLU   4           HA       GLU   4   4.392  -5.683  10.065
  745   1HB   GLU   4          1HB       GLU   4   5.631  -6.067  12.805
  746   2HB   GLU   4          2HB       GLU   4   4.880  -7.385  11.905
  747   1HG   GLU   4          1HG       GLU   4   7.206  -7.493  11.384
  748   2HG   GLU   4          2HG       GLU   4   6.441  -6.768   9.971
  749    H    LYS   5           H        LYS   5   3.757  -4.551  13.376
  750    HA   LYS   5           HA       LYS   5   1.396  -5.923  13.970
  751   1HB   LYS   5          1HB       LYS   5   2.006  -3.020  14.566
  752   2HB   LYS   5          2HB       LYS   5   0.833  -4.026  15.412
  753   1HG   LYS   5          1HG       LYS   5   3.747  -4.813  15.212
  754   2HG   LYS   5          2HG       LYS   5   3.161  -3.764  16.500
  755   1HD   LYS   5          1HD       LYS   5   1.431  -5.578  17.015
  756   2HD   LYS   5          2HD       LYS   5   2.344  -6.625  15.930
  757   1HE   LYS   5          1HE       LYS   5   4.385  -6.201  17.300
  758   2HE   LYS   5          2HE       LYS   5   3.395  -5.271  18.426
  759   1HZ   LYS   5          1HZ       LYS   5   2.767  -8.068  17.682
  760   2HZ   LYS   5          2HZ       LYS   5   3.764  -7.678  19.002
  761   3HZ   LYS   5          3HZ       LYS   5   2.147  -7.167  18.982
  762    H    ALA   6           H        ALA   6   1.820  -2.950  12.088
  763    HA   ALA   6           HA       ALA   6  -1.028  -2.615  11.550
  764   1HB   ALA   6          1HB       ALA   6   1.521  -1.263  10.711
  765   2HB   ALA   6          2HB       ALA   6   0.053  -0.952   9.786
  766   3HB   ALA   6          3HB       ALA   6   0.110  -0.571  11.508
  767    H    MET   7           H        MET   7   1.657  -4.200   9.901
  768    HA   MET   7           HA       MET   7   0.398  -4.380   7.334
  769   1HB   MET   7          1HB       MET   7   2.834  -5.014   8.051
  770   2HB   MET   7          2HB       MET   7   2.140  -6.586   8.446
  771   1HG   MET   7          1HG       MET   7   2.925  -6.724   6.176
  772   2HG   MET   7          2HG       MET   7   1.165  -6.621   6.097
  773   1HE   MET   7          1HE       MET   7   1.806  -6.269   3.680
  774   2HE   MET   7          2HE       MET   7   0.372  -5.270   3.955
  775   3HE   MET   7          3HE       MET   7   1.716  -4.645   3.000
  776    H    VAL   8           H        VAL   8   0.329  -6.518  10.178
  777    HA   VAL   8           HA       VAL   8  -1.466  -8.465   9.012
  778    HB   VAL   8           HB       VAL   8  -1.096  -7.863  11.953
  779   1HG1  VAL   8          1HG1      VAL   8  -1.752 -10.389  10.405
  780   2HG1  VAL   8          2HG1      VAL   8  -1.547 -10.290  12.154
  781   3HG1  VAL   8          3HG1      VAL   8  -2.887  -9.449  11.375
  782   1HG2  VAL   8          1HG2      VAL   8   0.630  -9.476  10.049
  783   2HG2  VAL   8          2HG2      VAL   8   1.119  -8.066  10.987
  784   3HG2  VAL   8          3HG2      VAL   8   0.744  -9.580  11.807
  785    H    ALA   9           H        ALA   9  -1.921  -5.519  10.927
  786    HA   ALA   9           HA       ALA   9  -4.679  -5.809  11.557
  787   1HB   ALA   9          1HB       ALA   9  -3.119  -4.051  12.436
  788   2HB   ALA   9          2HB       ALA   9  -3.235  -3.240  10.875
  789   3HB   ALA   9          3HB       ALA   9  -4.670  -3.419  11.884
  790    H    LEU  10           H        LEU  10  -3.111  -4.180   8.801
  791    HA   LEU  10           HA       LEU  10  -5.326  -3.239   7.402
  792   1HB   LEU  10          1HB       LEU  10  -2.645  -4.286   6.565
  793   2HB   LEU  10          2HB       LEU  10  -3.814  -3.831   5.327
  794    HG   LEU  10           HG       LEU  10  -3.248  -1.926   7.600
  795   1HD1  LEU  10          1HD1      LEU  10  -1.579  -2.249   5.088
  796   2HD1  LEU  10          2HD1      LEU  10  -1.478  -0.889   6.204
  797   3HD1  LEU  10          3HD1      LEU  10  -1.032  -2.505   6.746
  798   1HD2  LEU  10          1HD2      LEU  10  -4.035  -1.601   4.681
  799   2HD2  LEU  10          2HD2      LEU  10  -5.087  -1.374   6.077
  800   3HD2  LEU  10          3HD2      LEU  10  -3.750  -0.264   5.793
  801    H    ILE  11           H        ILE  11  -3.680  -6.350   6.865
  802    HA   ILE  11           HA       ILE  11  -5.474  -7.433   4.991
  803    HB   ILE  11           HB       ILE  11  -3.915  -8.932   7.116
  804   1HG1  ILE  11          1HG1      ILE  11  -3.119  -8.257   4.268
  805   2HG1  ILE  11          2HG1      ILE  11  -2.598  -7.319   5.669
  806   1HG2  ILE  11          1HG2      ILE  11  -5.129  -9.752   4.465
  807   2HG2  ILE  11          2HG2      ILE  11  -3.954 -10.732   5.340
  808   3HG2  ILE  11          3HG2      ILE  11  -5.527 -10.388   6.060
  809   1HD1  ILE  11          1HD1      ILE  11  -1.656  -9.434   6.650
  810   2HD1  ILE  11          2HD1      ILE  11  -2.034 -10.249   5.132
  811   3HD1  ILE  11          3HD1      ILE  11  -0.863  -8.931   5.157
  812    H    ASP  12           H        ASP  12  -5.644  -7.492   8.555
  813    HA   ASP  12           HA       ASP  12  -7.865  -9.294   8.563
  814   1HB   ASP  12          1HB       ASP  12  -6.400  -8.958  10.544
  815   2HB   ASP  12          2HB       ASP  12  -7.038  -7.324  10.723
  816    H    VAL  13           H        VAL  13  -7.680  -5.714   8.551
  817    HA   VAL  13           HA       VAL  13 -10.544  -5.429   8.954
  818    HB   VAL  13           HB       VAL  13  -8.566  -3.489   7.689
  819   1HG1  VAL  13          1HG1      VAL  13 -11.420  -3.180   8.652
  820   2HG1  VAL  13          2HG1      VAL  13 -10.344  -1.806   8.397
  821   3HG1  VAL  13          3HG1      VAL  13 -10.783  -2.846   7.041
  822   1HG2  VAL  13          1HG2      VAL  13  -8.090  -4.160  10.069
  823   2HG2  VAL  13          2HG2      VAL  13  -8.459  -2.446   9.878
  824   3HG2  VAL  13          3HG2      VAL  13  -9.684  -3.547  10.509
  825    H    PHE  14           H        PHE  14  -8.510  -5.568   6.035
  826    HA   PHE  14           HA       PHE  14 -10.578  -5.092   4.148
  827   1HB   PHE  14          1HB       PHE  14  -8.221  -5.362   3.468
  828   2HB   PHE  14          2HB       PHE  14  -8.271  -7.059   3.950
  829    HD1  PHE  14           HD1      PHE  14  -9.788  -8.657   2.743
  830    HD2  PHE  14           HD2      PHE  14  -9.156  -4.631   1.384
  831    HE1  PHE  14           HE1      PHE  14 -10.708  -9.263   0.518
  832    HE2  PHE  14           HE2      PHE  14 -10.075  -5.238  -0.839
  833    HZ   PHE  14           HZ       PHE  14 -10.849  -7.553  -1.270
  834    H    HIS  15           H        HIS  15  -9.810  -7.891   6.109
  835    HA   HIS  15           HA       HIS  15 -11.693  -9.659   4.755
  836   1HB   HIS  15          1HB       HIS  15  -9.732 -10.580   5.902
  837   2HB   HIS  15          2HB       HIS  15 -10.292  -9.905   7.432
  838    HD1  HIS  15           HD1      HIS  15 -11.649 -12.238   4.726
  839    HD2  HIS  15           HD2      HIS  15 -11.838 -11.690   8.855
  840    HE1  HIS  15           HE1      HIS  15 -13.046 -14.144   5.637
  841    H    GLN  16           H        GLN  16 -11.761  -7.504   7.538
  842    HA   GLN  16           HA       GLN  16 -14.050  -8.455   8.865
  843   1HB   GLN  16          1HB       GLN  16 -12.558  -6.570   9.631
  844   2HB   GLN  16          2HB       GLN  16 -13.366  -5.530   8.459
  845   1HG   GLN  16          1HG       GLN  16 -15.490  -5.812   9.554
  846   2HG   GLN  16          2HG       GLN  16 -14.844  -7.074  10.604
  847   1HE2  GLN  16          2HE2      GLN  16 -14.528  -6.254  12.675
  848   2HE2  GLN  16          1HE2      GLN  16 -13.951  -4.698  13.032
  849    H    TYR  17           H        TYR  17 -13.900  -6.181   6.105
  850    HA   TYR  17           HA       TYR  17 -16.780  -5.921   5.957
  851   1HB   TYR  17          1HB       TYR  17 -14.517  -5.270   4.060
  852   2HB   TYR  17          2HB       TYR  17 -16.204  -5.048   3.595
  853    HD1  TYR  17           HD1      TYR  17 -13.927  -4.303   6.491
  854    HD2  TYR  17           HD2      TYR  17 -17.170  -2.955   4.013
  855    HE1  TYR  17           HE1      TYR  17 -13.968  -2.148   7.715
  856    HE2  TYR  17           HE2      TYR  17 -17.209  -0.801   5.239
  857    HH   TYR  17           HH       TYR  17 -15.574  -0.328   8.178
  858    H    SER  18           H        SER  18 -14.368  -7.855   4.192
  859    HA   SER  18           HA       SER  18 -16.565  -9.324   2.819
  860   1HB   SER  18          1HB       SER  18 -14.848 -10.205   1.381
  861   2HB   SER  18          2HB       SER  18 -14.543  -8.479   1.556
  862    HG   SER  18           HG       SER  18 -12.734 -10.076   1.872
  863    H    GLY  19           H        GLY  19 -16.872 -10.047   5.337
  864   1HA   GLY  19          1HA       GLY  19 -15.398 -12.643   5.658
  865   2HA   GLY  19          2HA       GLY  19 -15.929 -11.661   7.029
  866    H    ARG  20           H        ARG  20 -18.304 -11.077   5.008
  867    HA   ARG  20           HA       ARG  20 -20.223 -12.924   6.211
  868   1HB   ARG  20          1HB       ARG  20 -20.648 -10.543   5.223
  869   2HB   ARG  20          2HB       ARG  20 -20.639 -11.358   3.661
  870   1HG   ARG  20          1HG       ARG  20 -22.910 -11.459   4.194
  871   2HG   ARG  20          2HG       ARG  20 -22.351 -13.005   4.826
  872   1HD   ARG  20          1HD       ARG  20 -22.204 -12.076   7.080
  873   2HD   ARG  20          2HD       ARG  20 -22.610 -10.470   6.478
  874    HE   ARG  20           HE       ARG  20 -24.839 -11.150   6.752
  875   1HH1  ARG  20          1HH1      ARG  20 -24.451 -12.857   4.225
  876   2HH1  ARG  20          2HH1      ARG  20 -25.051 -14.386   4.775
  877   1HH2  ARG  20          1HH2      ARG  20 -24.934 -13.521   8.131
  878   2HH2  ARG  20          2HH2      ARG  20 -25.329 -14.760   6.987
  879    H    GLU  21           H        GLU  21 -18.334 -12.966   3.218
  880    HA   GLU  21           HA       GLU  21 -19.136 -15.803   2.984
  881   1HB   GLU  21          1HB       GLU  21 -19.555 -13.804   0.737
  882   2HB   GLU  21          2HB       GLU  21 -19.699 -15.553   0.568
  883   1HG   GLU  21          1HG       GLU  21 -21.429 -15.476   2.430
  884   2HG   GLU  21          2HG       GLU  21 -21.408 -13.720   2.263
  885    H    GLY  22           H        GLY  22 -17.241 -13.143   1.520
  886   1HA   GLY  22          1HA       GLY  22 -15.117 -13.213   0.504
  887   2HA   GLY  22          2HA       GLY  22 -14.723 -14.307   1.825
  888    H    ASP  23           H        ASP  23 -17.284 -15.419  -0.149
  889    HA   ASP  23           HA       ASP  23 -16.099 -17.842  -0.886
  890   1HB   ASP  23          1HB       ASP  23 -18.108 -16.195  -2.462
  891   2HB   ASP  23          2HB       ASP  23 -17.726 -17.884  -2.797
  892    H    LYS  24           H        LYS  24 -16.326 -14.940  -2.977
  893    HA   LYS  24           HA       LYS  24 -14.110 -15.995  -4.647
  894   1HB   LYS  24          1HB       LYS  24 -15.833 -13.508  -4.923
  895   2HB   LYS  24          2HB       LYS  24 -14.600 -14.017  -6.079
  896   1HG   LYS  24          1HG       LYS  24 -15.797 -16.081  -6.531
  897   2HG   LYS  24          2HG       LYS  24 -16.972 -15.719  -5.268
  898   1HD   LYS  24          1HD       LYS  24 -17.512 -13.586  -6.563
  899   2HD   LYS  24          2HD       LYS  24 -16.566 -14.266  -7.888
  900   1HE   LYS  24          1HE       LYS  24 -19.143 -15.272  -6.703
  901   2HE   LYS  24          2HE       LYS  24 -18.742 -14.984  -8.396
  902   1HZ   LYS  24          1HZ       LYS  24 -17.117 -16.825  -8.215
  903   2HZ   LYS  24          2HZ       LYS  24 -17.703 -17.152  -6.658
  904   3HZ   LYS  24          3HZ       LYS  24 -18.728 -17.321  -8.002
  905    H    HIS  25           H        HIS  25 -12.221 -14.613  -5.027
  906    HA   HIS  25           HA       HIS  25 -11.521 -12.923  -2.654
  907   1HB   HIS  25          1HB       HIS  25  -9.153 -13.283  -3.553
  908   2HB   HIS  25          2HB       HIS  25  -9.949 -14.721  -2.916
  909    HD1  HIS  25           HD1      HIS  25 -11.360 -16.094  -4.914
  910    HD2  HIS  25           HD2      HIS  25  -8.145 -13.712  -6.085
  911    HE1  HIS  25           HE1      HIS  25 -10.685 -16.885  -7.223
  912    H    LYS  26           H        LYS  26 -13.191 -11.830  -4.558
  913    HA   LYS  26           HA       LYS  26 -11.412  -9.847  -5.913
  914   1HB   LYS  26          1HB       LYS  26 -13.961 -11.041  -7.037
  915   2HB   LYS  26          2HB       LYS  26 -12.980  -9.792  -7.804
  916   1HG   LYS  26          1HG       LYS  26 -11.113 -11.292  -8.041
  917   2HG   LYS  26          2HG       LYS  26 -11.904 -12.518  -7.050
  918   1HD   LYS  26          1HD       LYS  26 -13.665 -12.779  -8.735
  919   2HD   LYS  26          2HD       LYS  26 -12.932 -11.511  -9.718
  920   1HE   LYS  26          1HE       LYS  26 -12.309 -13.797 -10.499
  921   2HE   LYS  26          2HE       LYS  26 -10.907 -12.849 -10.001
  922   1HZ   LYS  26          1HZ       LYS  26 -12.328 -14.774  -8.243
  923   2HZ   LYS  26          2HZ       LYS  26 -10.926 -15.146  -9.123
  924   3HZ   LYS  26          3HZ       LYS  26 -10.874 -13.962  -7.907
  925    H    LEU  27           H        LEU  27 -12.279  -7.704  -6.004
  926    HA   LEU  27           HA       LEU  27 -14.732  -7.231  -4.337
  927   1HB   LEU  27          1HB       LEU  27 -12.484  -6.622  -3.255
  928   2HB   LEU  27          2HB       LEU  27 -12.341  -5.382  -4.496
  929    HG   LEU  27           HG       LEU  27 -14.558  -4.461  -3.757
  930   1HD1  LEU  27          1HD1      LEU  27 -14.305  -6.738  -1.809
  931   2HD1  LEU  27          2HD1      LEU  27 -15.044  -5.239  -1.247
  932   3HD1  LEU  27          3HD1      LEU  27 -15.741  -6.102  -2.610
  933   1HD2  LEU  27          1HD2      LEU  27 -12.322  -4.647  -1.714
  934   2HD2  LEU  27          2HD2      LEU  27 -12.497  -3.432  -2.979
  935   3HD2  LEU  27          3HD2      LEU  27 -13.638  -3.475  -1.636
  936    H    LYS  28           H        LYS  28 -16.183  -5.722  -5.208
  937    HA   LYS  28           HA       LYS  28 -15.678  -5.000  -8.018
  938   1HB   LYS  28          1HB       LYS  28 -18.108  -4.697  -6.230
  939   2HB   LYS  28          2HB       LYS  28 -18.063  -4.160  -7.910
  940   1HG   LYS  28          1HG       LYS  28 -17.539  -6.442  -8.648
  941   2HG   LYS  28          2HG       LYS  28 -17.531  -6.994  -6.972
  942   1HD   LYS  28          1HD       LYS  28 -19.905  -6.285  -6.754
  943   2HD   LYS  28          2HD       LYS  28 -19.902  -5.829  -8.459
  944   1HE   LYS  28          1HE       LYS  28 -19.294  -8.171  -9.053
  945   2HE   LYS  28          2HE       LYS  28 -19.409  -8.607  -7.348
  946   1HZ   LYS  28          1HZ       LYS  28 -21.728  -7.214  -8.090
  947   2HZ   LYS  28          2HZ       LYS  28 -21.465  -8.453  -9.223
  948   3HZ   LYS  28          3HZ       LYS  28 -21.585  -8.821  -7.569
  949    H    LYS  29           H        LYS  29 -15.831  -2.767  -8.780
  950    HA   LYS  29           HA       LYS  29 -14.449  -0.858  -7.202
  951   1HB   LYS  29          1HB       LYS  29 -15.453   0.777  -8.949
  952   2HB   LYS  29          2HB       LYS  29 -14.373  -0.494  -9.514
  953   1HG   LYS  29          1HG       LYS  29 -16.082  -1.718 -10.511
  954   2HG   LYS  29          2HG       LYS  29 -17.312  -1.106  -9.411
  955   1HD   LYS  29          1HD       LYS  29 -17.432   0.990 -10.537
  956   2HD   LYS  29          2HD       LYS  29 -15.952   0.670 -11.442
  957   1HE   LYS  29          1HE       LYS  29 -17.042  -1.114 -12.688
  958   2HE   LYS  29          2HE       LYS  29 -18.501  -0.948 -11.712
  959   1HZ   LYS  29          1HZ       LYS  29 -18.191   1.549 -12.564
  960   2HZ   LYS  29          2HZ       LYS  29 -17.524   0.711 -13.884
  961   3HZ   LYS  29          3HZ       LYS  29 -19.116   0.390 -13.393
  962    H    SER  30           H        SER  30 -17.930  -1.261  -7.800
  963    HA   SER  30           HA       SER  30 -18.876   1.077  -6.561
  964   1HB   SER  30          1HB       SER  30 -20.155  -1.667  -6.547
  965   2HB   SER  30          2HB       SER  30 -20.984  -0.146  -6.228
  966    HG   SER  30           HG       SER  30 -20.891   0.348  -8.298
  967    H    GLU  31           H        GLU  31 -17.938  -2.008  -5.073
  968    HA   GLU  31           HA       GLU  31 -18.835  -1.065  -2.451
  969   1HB   GLU  31          1HB       GLU  31 -17.105  -3.501  -3.009
  970   2HB   GLU  31          2HB       GLU  31 -18.087  -3.201  -1.575
  971   1HG   GLU  31          1HG       GLU  31 -20.131  -3.297  -2.922
  972   2HG   GLU  31          2HG       GLU  31 -19.176  -3.524  -4.387
  973    H    LEU  32           H        LEU  32 -15.800  -1.382  -4.218
  974    HA   LEU  32           HA       LEU  32 -14.014  -0.789  -2.068
  975   1HB   LEU  32          1HB       LEU  32 -13.098  -1.527  -4.197
  976   2HB   LEU  32          2HB       LEU  32 -13.865  -0.189  -5.043
  977    HG   LEU  32           HG       LEU  32 -12.416   1.418  -3.941
  978   1HD1  LEU  32          1HD1      LEU  32 -11.547  -0.996  -2.342
  979   2HD1  LEU  32          2HD1      LEU  32 -10.532   0.442  -2.472
  980   3HD1  LEU  32          3HD1      LEU  32 -12.132   0.556  -1.747
  981   1HD2  LEU  32          1HD2      LEU  32 -11.571   0.137  -5.943
  982   2HD2  LEU  32          2HD2      LEU  32 -10.293   0.761  -4.900
  983   3HD2  LEU  32          3HD2      LEU  32 -10.736  -0.945  -4.830
  984    H    LYS  33           H        LYS  33 -15.783   1.392  -4.309
  985    HA   LYS  33           HA       LYS  33 -14.736   3.800  -3.367
  986   1HB   LYS  33          1HB       LYS  33 -16.413   3.507  -5.248
  987   2HB   LYS  33          2HB       LYS  33 -17.667   3.360  -4.016
  988   1HG   LYS  33          1HG       LYS  33 -16.768   5.609  -3.106
  989   2HG   LYS  33          2HG       LYS  33 -15.938   5.753  -4.655
  990   1HD   LYS  33          1HD       LYS  33 -18.925   5.426  -4.240
  991   2HD   LYS  33          2HD       LYS  33 -18.101   6.888  -4.781
  992   1HE   LYS  33          1HE       LYS  33 -18.847   5.940  -6.796
  993   2HE   LYS  33          2HE       LYS  33 -17.180   5.373  -6.702
  994   1HZ   LYS  33          1HZ       LYS  33 -19.040   3.662  -5.341
  995   2HZ   LYS  33          2HZ       LYS  33 -19.372   3.803  -7.001
  996   3HZ   LYS  33          3HZ       LYS  33 -17.845   3.272  -6.479
  997    H    GLU  34           H        GLU  34 -17.716   2.197  -2.209
  998    HA   GLU  34           HA       GLU  34 -18.261   3.841  -0.009
  999   1HB   GLU  34          1HB       GLU  34 -18.533   0.822  -0.145
 1000   2HB   GLU  34          2HB       GLU  34 -19.347   1.868   1.020
 1001   1HG   GLU  34          1HG       GLU  34 -20.379   3.103  -0.914
 1002   2HG   GLU  34          2HG       GLU  34 -19.693   1.885  -1.990
 1003    H    LEU  35           H        LEU  35 -15.870   1.220  -0.243
 1004    HA   LEU  35           HA       LEU  35 -15.130   1.273   2.554
 1005   1HB   LEU  35          1HB       LEU  35 -14.593  -0.624   1.016
 1006   2HB   LEU  35          2HB       LEU  35 -13.466   0.426   0.162
 1007    HG   LEU  35           HG       LEU  35 -12.189   0.737   2.277
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.402  -1.012   3.327
 1009   2HD1  LEU  35          2HD1      LEU  35 -12.792  -1.160   4.036
 1010   3HD1  LEU  35          3HD1      LEU  35 -13.631   0.387   4.075
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.661  -2.084   1.281
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.403  -0.960   0.769
 1013   3HD2  LEU  35          3HD2      LEU  35 -11.353  -1.663   2.386
 1014    H    ILE  36           H        ILE  36 -13.945   3.060  -0.296
 1015    HA   ILE  36           HA       ILE  36 -11.700   4.324   0.940
 1016    HB   ILE  36           HB       ILE  36 -13.605   5.315  -1.197
 1017   1HG1  ILE  36          1HG1      ILE  36 -10.837   4.076  -1.374
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.339   3.206  -1.679
 1019   1HG2  ILE  36          1HG2      ILE  36 -10.954   6.373  -0.179
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.604   6.812  -1.756
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.484   7.238  -0.292
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.813   5.124  -3.396
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.077   5.416  -3.289
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.677   3.850  -3.837
 1025    H    ASN  37           H        ASN  37 -15.156   5.036   0.983
 1026    HA   ASN  37           HA       ASN  37 -15.014   7.643   2.099
 1027   1HB   ASN  37          1HB       ASN  37 -17.035   6.739   1.048
 1028   2HB   ASN  37          2HB       ASN  37 -17.207   5.575   2.362
 1029   1HD2  ASN  37          2HD2      ASN  37 -17.192   6.722   4.662
 1030   2HD2  ASN  37          1HD2      ASN  37 -18.112   8.145   4.770
 1031    H    ASN  38           H        ASN  38 -15.515   4.501   3.777
 1032    HA   ASN  38           HA       ASN  38 -15.405   5.886   6.380
 1033   1HB   ASN  38          1HB       ASN  38 -16.994   3.993   5.880
 1034   2HB   ASN  38          2HB       ASN  38 -15.598   2.915   5.850
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.079   2.051   7.794
 1036   2HD2  ASN  38          1HD2      ASN  38 -16.676   2.664   9.324
 1037    H    GLU  39           H        GLU  39 -12.977   5.031   4.365
 1038    HA   GLU  39           HA       GLU  39 -11.191   4.177   6.635
 1039   1HB   GLU  39          1HB       GLU  39 -11.058   3.439   3.701
 1040   2HB   GLU  39          2HB       GLU  39  -9.797   3.068   4.877
 1041   1HG   GLU  39          1HG       GLU  39 -12.680   2.215   5.229
 1042   2HG   GLU  39          2HG       GLU  39 -11.463   1.196   4.461
 1043    H    LEU  40           H        LEU  40 -11.688   6.437   4.025
 1044    HA   LEU  40           HA       LEU  40  -9.036   7.695   4.683
 1045   1HB   LEU  40          1HB       LEU  40 -10.437   7.279   2.053
 1046   2HB   LEU  40          2HB       LEU  40  -9.368   8.668   2.246
 1047    HG   LEU  40           HG       LEU  40  -8.386   5.938   3.081
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.644   6.976   0.256
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.408   5.799   0.702
 1050   3HD1  LEU  40          3HD1      LEU  40  -9.115   5.400   0.893
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.062   8.412   1.911
 1052   2HD2  LEU  40          2HD2      LEU  40  -7.004   7.906   3.599
 1053   3HD2  LEU  40          3HD2      LEU  40  -6.216   6.933   2.360
 1054    H    SER  41           H        SER  41 -11.840   8.112   5.769
 1055    HA   SER  41           HA       SER  41 -12.700  10.704   4.787
 1056   1HB   SER  41          1HB       SER  41 -14.429  10.520   6.324
 1057   2HB   SER  41          2HB       SER  41 -13.973   8.825   6.198
 1058    HG   SER  41           HG       SER  41 -14.085   9.485   8.368
 1059    H    HIS  42           H        HIS  42 -10.403   9.605   7.186
 1060    HA   HIS  42           HA       HIS  42 -10.271  12.102   8.650
 1061   1HB   HIS  42          1HB       HIS  42  -8.368   9.755   8.436
 1062   2HB   HIS  42          2HB       HIS  42  -8.102  11.130   9.508
 1063    HD1  HIS  42           HD1      HIS  42 -11.439   9.464   8.811
 1064    HD2  HIS  42           HD2      HIS  42  -8.740   9.935  11.953
 1065    HE1  HIS  42           HE1      HIS  42 -12.571   8.528  10.874
 1066    H    PHE  43           H        PHE  43  -8.123  10.613   6.195
 1067    HA   PHE  43           HA       PHE  43  -6.377  12.876   6.009
 1068   1HB   PHE  43          1HB       PHE  43  -7.008  10.663   4.035
 1069   2HB   PHE  43          2HB       PHE  43  -5.734  11.859   3.788
 1070    HD1  PHE  43           HD1      PHE  43  -3.749  11.915   5.252
 1071    HD2  PHE  43           HD2      PHE  43  -6.802   8.930   5.731
 1072    HE1  PHE  43           HE1      PHE  43  -2.222  10.580   6.677
 1073    HE2  PHE  43           HE2      PHE  43  -5.274   7.597   7.158
 1074    HZ   PHE  43           HZ       PHE  43  -2.983   8.421   7.631
 1075    H    LEU  44           H        LEU  44  -9.569  12.351   4.881
 1076    HA   LEU  44           HA       LEU  44  -9.794  13.770   2.515
 1077   1HB   LEU  44          1HB       LEU  44 -11.591  12.729   4.207
 1078   2HB   LEU  44          2HB       LEU  44 -11.773  14.409   4.687
 1079    HG   LEU  44           HG       LEU  44 -13.398  13.930   2.962
 1080   1HD1  LEU  44          1HD1      LEU  44 -11.984  16.108   2.929
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.233  15.416   1.489
 1082   3HD1  LEU  44          3HD1      LEU  44 -12.967  15.726   1.517
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.747  12.033   1.998
 1084   2HD2  LEU  44          2HD2      LEU  44 -13.002  12.769   1.008
 1085   3HD2  LEU  44          3HD2      LEU  44 -11.338  13.325   0.867
 1086    H    GLU  45           H        GLU  45  -9.243  15.086   5.739
 1087    HA   GLU  45           HA       GLU  45  -9.590  17.850   4.886
 1088   1HB   GLU  45          1HB       GLU  45  -8.168  16.847   7.361
 1089   2HB   GLU  45          2HB       GLU  45  -8.886  18.438   7.111
 1090   1HG   GLU  45          1HG       GLU  45 -11.120  17.323   6.849
 1091   2HG   GLU  45          2HG       GLU  45 -10.357  15.794   7.286
 1092    H    GLU  46           H        GLU  46  -6.843  15.663   5.339
 1093    HA   GLU  46           HA       GLU  46  -4.924  17.819   4.720
 1094   1HB   GLU  46          1HB       GLU  46  -4.514  14.861   5.234
 1095   2HB   GLU  46          2HB       GLU  46  -3.223  16.050   5.051
 1096   1HG   GLU  46          1HG       GLU  46  -4.026  17.281   7.000
 1097   2HG   GLU  46          2HG       GLU  46  -5.403  16.189   7.155
 1098    H    ILE  47           H        ILE  47  -6.414  17.741   2.515
 1099    HA   ILE  47           HA       ILE  47  -4.725  16.261   0.520
 1100    HB   ILE  47           HB       ILE  47  -7.737  16.626   0.530
 1101   1HG1  ILE  47          1HG1      ILE  47  -6.006  14.156   0.186
 1102   2HG1  ILE  47          2HG1      ILE  47  -6.690  14.662   1.727
 1103   1HG2  ILE  47          1HG2      ILE  47  -5.842  15.885  -1.716
 1104   2HG2  ILE  47          2HG2      ILE  47  -7.550  15.452  -1.746
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.073  17.147  -1.712
 1106   1HD1  ILE  47          1HD1      ILE  47  -8.970  14.649   0.506
 1107   2HD1  ILE  47          2HD1      ILE  47  -8.140  13.728  -0.748
 1108   3HD1  ILE  47          3HD1      ILE  47  -8.248  13.087   0.891
 1109    H    LYS  48           H        LYS  48  -3.805  17.631  -0.938
 1110    HA   LYS  48           HA       LYS  48  -4.782  20.452  -1.008
 1111   1HB   LYS  48          1HB       LYS  48  -2.434  20.216  -0.419
 1112   2HB   LYS  48          2HB       LYS  48  -2.143  19.197  -1.826
 1113   1HG   LYS  48          1HG       LYS  48  -1.394  21.569  -2.140
 1114   2HG   LYS  48          2HG       LYS  48  -2.582  21.053  -3.334
 1115   1HD   LYS  48          1HD       LYS  48  -4.312  22.309  -2.344
 1116   2HD   LYS  48          2HD       LYS  48  -3.475  22.422  -0.796
 1117   1HE   LYS  48          1HE       LYS  48  -2.345  23.684  -3.297
 1118   2HE   LYS  48          2HE       LYS  48  -3.500  24.535  -2.271
 1119   1HZ   LYS  48          1HZ       LYS  48  -1.805  23.677  -0.436
 1120   2HZ   LYS  48          2HZ       LYS  48  -0.731  23.811  -1.746
 1121   3HZ   LYS  48          3HZ       LYS  48  -1.615  25.165  -1.234
 1122    H    GLU  49           H        GLU  49  -3.467  18.001  -3.284
 1123    HA   GLU  49           HA       GLU  49  -4.520  19.416  -5.589
 1124   1HB   GLU  49          1HB       GLU  49  -3.658  16.515  -5.470
 1125   2HB   GLU  49          2HB       GLU  49  -3.688  17.569  -6.884
 1126   1HG   GLU  49          1HG       GLU  49  -1.954  18.993  -5.881
 1127   2HG   GLU  49          2HG       GLU  49  -1.934  17.972  -4.443
 1128    H    GLN  50           H        GLN  50  -6.738  19.554  -5.778
 1129    HA   GLN  50           HA       GLN  50  -8.454  17.335  -4.891
 1130   1HB   GLN  50          1HB       GLN  50  -9.083  19.977  -6.245
 1131   2HB   GLN  50          2HB       GLN  50 -10.298  18.827  -5.685
 1132   1HG   GLN  50          1HG       GLN  50  -9.676  19.112  -3.408
 1133   2HG   GLN  50          2HG       GLN  50  -8.167  19.917  -3.839
 1134   1HE2  GLN  50          2HE2      GLN  50  -9.988  21.198  -2.080
 1135   2HE2  GLN  50          1HE2      GLN  50 -10.666  22.539  -2.870
 1136    H    GLU  51           H        GLU  51  -7.025  18.516  -7.842
 1137    HA   GLU  51           HA       GLU  51  -8.866  17.143  -9.624
 1138   1HB   GLU  51          1HB       GLU  51  -6.073  18.245 -10.092
 1139   2HB   GLU  51          2HB       GLU  51  -7.113  17.604 -11.364
 1140   1HG   GLU  51          1HG       GLU  51  -7.450  19.968 -11.393
 1141   2HG   GLU  51          2HG       GLU  51  -8.869  19.293 -10.593
 1142    H    VAL  52           H        VAL  52  -6.115  16.107  -7.771
 1143    HA   VAL  52           HA       VAL  52  -5.564  13.753  -9.428
 1144    HB   VAL  52           HB       VAL  52  -4.942  14.366  -6.517
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.149  12.081  -8.338
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.264  12.477  -6.865
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.954  11.984  -6.772
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.861  15.769  -8.376
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.760  14.955  -7.264
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.044  14.286  -8.871
 1151    H    VAL  53           H        VAL  53  -7.379  14.383  -6.391
 1152    HA   VAL  53           HA       VAL  53  -8.326  11.706  -6.123
 1153    HB   VAL  53           HB       VAL  53  -9.686  14.270  -5.235
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.873  11.400  -4.265
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.640  12.781  -3.481
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.138  12.299  -5.103
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.561  12.542  -3.932
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.421  14.241  -4.385
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.492  13.764  -3.068
 1160    H    ASP  54           H        ASP  54  -9.475  14.488  -7.953
 1161    HA   ASP  54           HA       ASP  54 -12.061  13.555  -8.627
 1162   1HB   ASP  54          1HB       ASP  54 -10.122  15.253 -10.222
 1163   2HB   ASP  54          2HB       ASP  54 -11.815  15.017 -10.653
 1164    H    LYS  55           H        LYS  55  -8.930  13.051 -10.290
 1165    HA   LYS  55           HA       LYS  55 -10.097  11.429 -12.374
 1166   1HB   LYS  55          1HB       LYS  55  -7.236  11.667 -11.388
 1167   2HB   LYS  55          2HB       LYS  55  -7.701  10.753 -12.819
 1168   1HG   LYS  55          1HG       LYS  55  -8.472  13.659 -12.514
 1169   2HG   LYS  55          2HG       LYS  55  -6.888  13.206 -13.137
 1170   1HD   LYS  55          1HD       LYS  55  -8.129  11.743 -14.840
 1171   2HD   LYS  55          2HD       LYS  55  -9.598  12.576 -14.329
 1172   1HE   LYS  55          1HE       LYS  55  -8.809  13.808 -16.200
 1173   2HE   LYS  55          2HE       LYS  55  -8.332  14.758 -14.793
 1174   1HZ   LYS  55          1HZ       LYS  55  -6.163  13.502 -14.913
 1175   2HZ   LYS  55          2HZ       LYS  55  -6.651  12.978 -16.454
 1176   3HZ   LYS  55          3HZ       LYS  55  -6.440  14.635 -16.144
 1177    H    VAL  56           H        VAL  56  -9.019  10.713  -9.123
 1178    HA   VAL  56           HA       VAL  56  -8.726   7.855  -9.484
 1179    HB   VAL  56           HB       VAL  56  -9.326   9.629  -7.104
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.169   6.616  -7.276
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.851   7.484  -5.775
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.436   7.594  -6.540
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.033   9.640  -8.065
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.060   8.948  -6.444
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.954   7.891  -7.852
 1186    H    MET  57           H        MET  57 -11.426   9.803  -8.133
 1187    HA   MET  57           HA       MET  57 -13.309   7.727  -7.995
 1188   1HB   MET  57          1HB       MET  57 -13.730  10.661  -8.640
 1189   2HB   MET  57          2HB       MET  57 -15.031   9.540  -8.240
 1190   1HG   MET  57          1HG       MET  57 -12.646  10.002  -6.433
 1191   2HG   MET  57          2HG       MET  57 -14.153  10.906  -6.285
 1192   1HE   MET  57          1HE       MET  57 -14.634  10.298  -3.971
 1193   2HE   MET  57          2HE       MET  57 -14.659   8.672  -3.274
 1194   3HE   MET  57          3HE       MET  57 -13.137   9.386  -3.801
 1195    H    GLU  58           H        GLU  58 -12.082   9.408 -10.800
 1196    HA   GLU  58           HA       GLU  58 -14.199   8.287 -12.542
 1197   1HB   GLU  58          1HB       GLU  58 -13.009  10.648 -12.782
 1198   2HB   GLU  58          2HB       GLU  58 -11.741   9.712 -13.571
 1199   1HG   GLU  58          1HG       GLU  58 -14.665   9.618 -14.383
 1200   2HG   GLU  58          2HG       GLU  58 -13.460  10.646 -15.156
 1201    H    THR  59           H        THR  59 -10.751   7.816 -11.842
 1202    HA   THR  59           HA       THR  59 -10.414   5.799 -13.906
 1203    HB   THR  59           HB       THR  59  -8.833   5.922 -11.326
 1204    HG1  THR  59           HG1      THR  59  -9.184   7.973 -12.730
 1205   1HG2  THR  59          1HG2      THR  59  -8.551   4.077 -13.087
 1206   2HG2  THR  59          2HG2      THR  59  -7.894   5.334 -14.135
 1207   3HG2  THR  59          3HG2      THR  59  -7.091   4.946 -12.614
 1208    H    LEU  60           H        LEU  60 -11.165   5.631 -10.391
 1209    HA   LEU  60           HA       LEU  60 -11.429   2.775 -10.296
 1210   1HB   LEU  60          1HB       LEU  60 -11.349   4.101  -8.254
 1211   2HB   LEU  60          2HB       LEU  60 -12.757   5.032  -8.758
 1212    HG   LEU  60           HG       LEU  60 -14.186   3.068  -8.579
 1213   1HD1  LEU  60          1HD1      LEU  60 -11.551   1.656  -8.151
 1214   2HD1  LEU  60          2HD1      LEU  60 -13.056   0.963  -7.552
 1215   3HD1  LEU  60          3HD1      LEU  60 -12.848   1.253  -9.275
 1216   1HD2  LEU  60          1HD2      LEU  60 -13.495   4.424  -6.510
 1217   2HD2  LEU  60          2HD2      LEU  60 -14.160   2.819  -6.209
 1218   3HD2  LEU  60          3HD2      LEU  60 -12.419   3.081  -6.124
 1219    H    ASP  61           H        ASP  61 -13.969   5.287 -10.651
 1220    HA   ASP  61           HA       ASP  61 -16.107   3.566 -11.186
 1221   1HB   ASP  61          1HB       ASP  61 -16.272   6.056 -10.965
 1222   2HB   ASP  61          2HB       ASP  61 -15.595   6.207 -12.588
 1223    H    GLU  62           H        GLU  62 -13.312   4.158 -13.115
 1224    HA   GLU  62           HA       GLU  62 -14.590   2.990 -15.550
 1225   1HB   GLU  62          1HB       GLU  62 -11.987   4.365 -15.027
 1226   2HB   GLU  62          2HB       GLU  62 -12.336   3.556 -16.548
 1227   1HG   GLU  62          1HG       GLU  62 -14.169   5.663 -15.391
 1228   2HG   GLU  62          2HG       GLU  62 -12.846   6.067 -16.486
 1229    H    ASP  63           H        ASP  63 -14.190   1.370 -13.369
 1230    HA   ASP  63           HA       ASP  63 -11.918  -0.194 -13.064
 1231   1HB   ASP  63          1HB       ASP  63 -14.014  -0.622 -11.834
 1232   2HB   ASP  63          2HB       ASP  63 -14.776  -1.187 -13.320
 1233    H    GLY  64           H        GLY  64 -14.208  -0.169 -15.717
 1234   1HA   GLY  64          1HA       GLY  64 -14.225  -1.217 -17.802
 1235   2HA   GLY  64          2HA       GLY  64 -12.490  -0.940 -17.742
 1236    H    ASP  65           H        ASP  65 -12.858  -2.969 -15.201
 1237    HA   ASP  65           HA       ASP  65 -12.377  -5.374 -16.915
 1238   1HB   ASP  65          1HB       ASP  65 -11.650  -4.758 -14.044
 1239   2HB   ASP  65          2HB       ASP  65 -11.366  -6.316 -14.820
 1240    H    GLY  66           H        GLY  66 -14.564  -4.292 -14.214
 1241   1HA   GLY  66          1HA       GLY  66 -16.766  -5.280 -14.051
 1242   2HA   GLY  66          2HA       GLY  66 -16.110  -6.794 -14.674
 1243    H    GLU  67           H        GLU  67 -13.671  -6.439 -12.945
 1244    HA   GLU  67           HA       GLU  67 -14.787  -6.678 -10.210
 1245   1HB   GLU  67          1HB       GLU  67 -13.244  -8.904 -11.585
 1246   2HB   GLU  67          2HB       GLU  67 -13.612  -8.863  -9.860
 1247   1HG   GLU  67          1HG       GLU  67 -16.056  -8.672 -10.476
 1248   2HG   GLU  67          2HG       GLU  67 -15.590  -8.978 -12.149
 1249    H    CYS  68           H        CYS  68 -13.355  -5.772  -8.745
 1250    HA   CYS  68           HA       CYS  68 -10.612  -5.116  -9.748
 1251   1HB   CYS  68          1HB       CYS  68 -11.950  -3.923  -7.315
 1252   2HB   CYS  68          2HB       CYS  68 -10.625  -3.262  -8.273
 1253    HG   CYS  68           HG       CYS  68 -13.039  -2.172  -8.881
 1254    H    ASP  69           H        ASP  69  -8.914  -6.167  -8.848
 1255    HA   ASP  69           HA       ASP  69  -9.380  -8.046  -6.639
 1256   1HB   ASP  69          1HB       ASP  69  -6.916  -8.552  -7.015
 1257   2HB   ASP  69          2HB       ASP  69  -7.959  -8.826  -8.411
 1258    H    PHE  70           H        PHE  70  -7.183  -8.038  -5.116
 1259    HA   PHE  70           HA       PHE  70  -7.498  -5.636  -3.496
 1260   1HB   PHE  70          1HB       PHE  70  -7.048  -7.973  -2.587
 1261   2HB   PHE  70          2HB       PHE  70  -5.409  -7.824  -3.216
 1262    HD1  PHE  70           HD1      PHE  70  -3.984  -5.834  -2.425
 1263    HD2  PHE  70           HD2      PHE  70  -7.617  -7.055  -0.483
 1264    HE1  PHE  70           HE1      PHE  70  -3.301  -4.615  -0.377
 1265    HE2  PHE  70           HE2      PHE  70  -6.930  -5.839   1.563
 1266    HZ   PHE  70           HZ       PHE  70  -4.775  -4.616   1.617
 1267    H    GLN  71           H        GLN  71  -5.258  -6.685  -5.963
 1268    HA   GLN  71           HA       GLN  71  -3.094  -4.920  -5.302
 1269   1HB   GLN  71          1HB       GLN  71  -3.957  -5.748  -8.088
 1270   2HB   GLN  71          2HB       GLN  71  -2.342  -5.262  -7.572
 1271   1HG   GLN  71          1HG       GLN  71  -2.269  -7.230  -6.047
 1272   2HG   GLN  71          2HG       GLN  71  -3.842  -7.736  -6.664
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.574  -8.283  -7.086
 1274   2HE2  GLN  71          1HE2      GLN  71  -0.592  -8.817  -8.697
 1275    H    GLU  72           H        GLU  72  -6.096  -4.462  -7.127
 1276    HA   GLU  72           HA       GLU  72  -5.426  -1.781  -8.017
 1277   1HB   GLU  72          1HB       GLU  72  -8.051  -3.283  -7.806
 1278   2HB   GLU  72          2HB       GLU  72  -7.929  -1.648  -8.457
 1279   1HG   GLU  72          1HG       GLU  72  -6.585  -2.354 -10.282
 1280   2HG   GLU  72          2HG       GLU  72  -6.227  -3.905  -9.523
 1281    H    PHE  73           H        PHE  73  -6.615  -3.116  -5.079
 1282    HA   PHE  73           HA       PHE  73  -7.717  -0.576  -4.039
 1283   1HB   PHE  73          1HB       PHE  73  -8.756  -2.447  -3.029
 1284   2HB   PHE  73          2HB       PHE  73  -7.254  -3.359  -2.959
 1285    HD1  PHE  73           HD1      PHE  73  -5.430  -2.569  -1.332
 1286    HD2  PHE  73           HD2      PHE  73  -9.487  -1.173  -1.167
 1287    HE1  PHE  73           HE1      PHE  73  -5.076  -1.817   1.002
 1288    HE2  PHE  73           HE2      PHE  73  -9.133  -0.419   1.167
 1289    HZ   PHE  73           HZ       PHE  73  -6.927  -0.742   2.252
 1290    H    MET  74           H        MET  74  -4.625  -2.335  -3.648
 1291    HA   MET  74           HA       MET  74  -3.666  -0.317  -1.793
 1292   1HB   MET  74          1HB       MET  74  -2.694  -2.705  -2.259
 1293   2HB   MET  74          2HB       MET  74  -1.832  -1.918  -3.581
 1294   1HG   MET  74          1HG       MET  74  -0.376  -1.854  -1.667
 1295   2HG   MET  74          2HG       MET  74  -0.999  -0.220  -1.890
 1296   1HE   MET  74          1HE       MET  74  -0.739   0.784   0.229
 1297   2HE   MET  74          2HE       MET  74  -2.454   1.061  -0.107
 1298   3HE   MET  74          3HE       MET  74  -1.931   0.620   1.517
 1299    H    ALA  75           H        ALA  75  -2.898  -0.790  -5.318
 1300    HA   ALA  75           HA       ALA  75  -1.429   1.574  -5.660
 1301   1HB   ALA  75          1HB       ALA  75  -1.895  -0.236  -7.379
 1302   2HB   ALA  75          2HB       ALA  75  -3.468   0.520  -7.630
 1303   3HB   ALA  75          3HB       ALA  75  -1.992   1.418  -7.984
 1304    H    PHE  76           H        PHE  76  -4.995   1.249  -5.757
 1305    HA   PHE  76           HA       PHE  76  -5.347   4.067  -6.348
 1306   1HB   PHE  76          1HB       PHE  76  -7.163   1.835  -5.467
 1307   2HB   PHE  76          2HB       PHE  76  -7.750   3.494  -5.372
 1308    HD1  PHE  76           HD1      PHE  76  -5.835   1.329  -7.785
 1309    HD2  PHE  76           HD2      PHE  76  -8.882   4.307  -7.246
 1310    HE1  PHE  76           HE1      PHE  76  -6.284   1.312 -10.224
 1311    HE2  PHE  76           HE2      PHE  76  -9.324   4.299  -9.682
 1312    HZ   PHE  76           HZ       PHE  76  -8.028   2.798 -11.172
 1313    H    VAL  77           H        VAL  77  -5.143   2.196  -3.365
 1314    HA   VAL  77           HA       VAL  77  -5.974   4.374  -1.645
 1315    HB   VAL  77           HB       VAL  77  -4.439   1.810  -1.167
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.047   4.057   0.766
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.782   2.399   1.310
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.497   3.269   0.469
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.993   1.943  -1.576
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.450   1.069  -0.144
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.076   2.710   0.009
 1322    H    SER  78           H        SER  78  -2.909   3.358  -3.054
 1323    HA   SER  78           HA       SER  78  -1.240   5.091  -1.460
 1324   1HB   SER  78          1HB       SER  78  -0.475   3.114  -2.877
 1325   2HB   SER  78          2HB       SER  78  -0.680   4.153  -4.283
 1326    HG   SER  78           HG       SER  78   1.453   4.010  -2.973
 1327    H    MET  79           H        MET  79  -2.476   5.424  -4.822
 1328    HA   MET  79           HA       MET  79  -1.481   7.974  -5.365
 1329   1HB   MET  79          1HB       MET  79  -4.082   6.662  -6.182
 1330   2HB   MET  79          2HB       MET  79  -3.547   8.210  -6.837
 1331   1HG   MET  79          1HG       MET  79  -1.612   7.241  -7.829
 1332   2HG   MET  79          2HG       MET  79  -1.786   5.755  -6.896
 1333   1HE   MET  79          1HE       MET  79  -3.410   8.133  -9.387
 1334   2HE   MET  79          2HE       MET  79  -2.194   7.237 -10.293
 1335   3HE   MET  79          3HE       MET  79  -3.897   7.058 -10.705
 1336    H    VAL  80           H        VAL  80  -4.652   7.194  -3.929
 1337    HA   VAL  80           HA       VAL  80  -5.480   9.873  -3.497
 1338    HB   VAL  80           HB       VAL  80  -6.098   7.390  -1.861
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.307  10.162  -1.896
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.176   8.758  -1.277
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.674   9.274  -0.510
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.718   7.291  -4.274
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.135   7.309  -3.223
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.647   8.776  -4.073
 1345    H    THR  81           H        THR  81  -3.509   7.723  -1.451
 1346    HA   THR  81           HA       THR  81  -3.331   9.588   0.754
 1347    HB   THR  81           HB       THR  81  -1.316   7.446   0.014
 1348    HG1  THR  81           HG1      THR  81  -3.662   7.211   1.587
 1349   1HG2  THR  81          1HG2      THR  81  -0.751   9.094   1.829
 1350   2HG2  THR  81          2HG2      THR  81  -2.171   8.530   2.709
 1351   3HG2  THR  81          3HG2      THR  81  -0.838   7.422   2.383
 1352    H    THR  82           H        THR  82  -1.146   8.772  -1.940
 1353    HA   THR  82           HA       THR  82   0.764  10.851  -1.290
 1354    HB   THR  82           HB       THR  82   1.748  10.306  -3.486
 1355    HG1  THR  82           HG1      THR  82   0.545   8.445  -4.520
 1356   1HG2  THR  82          1HG2      THR  82   0.847   8.005  -1.748
 1357   2HG2  THR  82          2HG2      THR  82   1.974   7.789  -3.088
 1358   3HG2  THR  82          3HG2      THR  82   2.404   8.833  -1.733
 1359    H    ALA  83           H        ALA  83  -2.267  10.805  -2.926
 1360    HA   ALA  83           HA       ALA  83  -1.964  12.884  -4.820
 1361   1HB   ALA  83          1HB       ALA  83  -4.348  12.254  -3.052
 1362   2HB   ALA  83          2HB       ALA  83  -4.396  13.307  -4.465
 1363   3HB   ALA  83          3HB       ALA  83  -4.036  11.591  -4.655
 1364    H    CYS  84           H        CYS  84  -2.180  12.995  -1.327
 1365    HA   CYS  84           HA       CYS  84  -2.672  15.852  -1.166
 1366   1HB   CYS  84          1HB       CYS  84  -2.246  15.604   1.197
 1367   2HB   CYS  84          2HB       CYS  84  -3.151  14.182   0.676
 1368    HG   CYS  84           HG       CYS  84  -1.089  12.737   0.941
 1369    H    HIS  85           H        HIS  85  -1.096  17.473  -0.578
 1370    HA   HIS  85           HA       HIS  85   1.286  17.507  -2.020
 1371   1HB   HIS  85          1HB       HIS  85   2.061  19.251  -0.365
 1372   2HB   HIS  85          2HB       HIS  85   0.452  19.542  -1.027
 1373    HD1  HIS  85           HD1      HIS  85   0.540  16.805   1.411
 1374    HD2  HIS  85           HD2      HIS  85  -0.007  20.935   1.543
 1375    HE1  HIS  85           HE1      HIS  85  -0.461  17.321   3.679
 1376    H    GLU  86           H        GLU  86   3.558  17.698  -0.880
 1377    HA   GLU  86           HA       GLU  86   4.508  15.203  -0.161
 1378   1HB   GLU  86          1HB       GLU  86   5.443  17.949   0.693
 1379   2HB   GLU  86          2HB       GLU  86   6.331  16.485   1.117
 1380   1HG   GLU  86          1HG       GLU  86   7.277  17.385  -0.928
 1381   2HG   GLU  86          2HG       GLU  86   6.411  15.902  -1.327
 1382    H    PHE  87           H        PHE  87   3.289  14.000   1.316
 1383    HA   PHE  87           HA       PHE  87   2.221  15.037   3.756
 1384   1HB   PHE  87          1HB       PHE  87   2.028  12.659   4.448
 1385   2HB   PHE  87          2HB       PHE  87   1.422  12.920   2.813
 1386    HD1  PHE  87           HD1      PHE  87   4.306  11.669   4.792
 1387    HD2  PHE  87           HD2      PHE  87   2.465  11.899   0.918
 1388    HE1  PHE  87           HE1      PHE  87   5.904   9.979   3.932
 1389    HE2  PHE  87           HE2      PHE  87   4.064  10.211   0.057
 1390    HZ   PHE  87           HZ       PHE  87   5.783   9.250   1.564
 1391    H    PHE  88           H        PHE  88   5.421  13.998   2.857
 1392    HA   PHE  88           HA       PHE  88   6.562  13.305   5.324
 1393   1HB   PHE  88          1HB       PHE  88   7.849  15.117   3.258
 1394   2HB   PHE  88          2HB       PHE  88   8.683  14.115   4.444
 1395    HD1  PHE  88           HD1      PHE  88   8.076  11.539   4.382
 1396    HD2  PHE  88           HD2      PHE  88   7.495  14.257   1.104
 1397    HE1  PHE  88           HE1      PHE  88   8.055   9.628   2.800
 1398    HE2  PHE  88           HE2      PHE  88   7.477  12.346  -0.476
 1399    HZ   PHE  88           HZ       PHE  88   7.757  10.033   0.371
 1400    H    GLU  89           H        GLU  89   5.735  16.496   4.065
 1401    HA   GLU  89           HA       GLU  89   6.736  17.803   6.528
 1402   1HB   GLU  89          1HB       GLU  89   5.481  18.936   4.009
 1403   2HB   GLU  89          2HB       GLU  89   6.078  19.903   5.358
 1404   1HG   GLU  89          1HG       GLU  89   8.332  19.118   5.023
 1405   2HG   GLU  89          2HG       GLU  89   7.797  17.925   3.840
 1406    H    HIS  90           H        HIS  90   4.803  16.189   7.360
 1407    HA   HIS  90           HA       HIS  90   2.104  17.054   7.111
 1408   1HB   HIS  90          1HB       HIS  90   2.671  14.897   8.117
 1409   2HB   HIS  90          2HB       HIS  90   3.500  15.708   9.445
 1410    HD1  HIS  90           HD1      HIS  90   1.821  17.515  10.771
 1411    HD2  HIS  90           HD2      HIS  90   0.040  14.347   8.729
 1412    HE1  HIS  90           HE1      HIS  90  -0.518  17.279  11.714
 1413    H    GLU  91           H        GLU  91   1.641  19.206   7.422
 1414    HA   GLU  91           HA       GLU  91   2.017  20.304  10.135
 1415   1HB   GLU  91          1HB       GLU  91   4.097  20.971   9.014
 1416   2HB   GLU  91          2HB       GLU  91   3.175  21.650   7.673
 1417   1HG   GLU  91          1HG       GLU  91   2.226  23.352   9.068
 1418   2HG   GLU  91          2HG       GLU  91   2.823  22.573  10.533
  Start of MODEL   18
    1   1H    MET   0          1H        MET   0  -9.235   6.714  11.928
    2   2H    MET   0          2H        MET   0  -9.338   8.300  12.529
    3   3H    MET   0          3H        MET   0  -8.469   7.124  13.388
    4    HA   MET   0           HA       MET   0 -10.489   7.353  14.532
    5   1HB   MET   0          1HB       MET   0 -11.560   8.497  12.494
    6   2HB   MET   0          2HB       MET   0 -11.962   6.874  11.935
    7   1HG   MET   0          1HG       MET   0 -13.253   6.437  13.942
    8   2HG   MET   0          2HG       MET   0 -12.731   7.960  14.661
    9   1HE   MET   0          1HE       MET   0 -14.222   6.208  11.804
   10   2HE   MET   0          2HE       MET   0 -15.555   7.193  11.188
   11   3HE   MET   0          3HE       MET   0 -13.896   7.553  10.714
   12    H    SER   1           H        SER   1 -10.611   5.191  11.665
   13    HA   SER   1           HA       SER   1 -11.365   2.934  13.400
   14   1HB   SER   1          1HB       SER   1 -11.778   1.741  11.415
   15   2HB   SER   1          2HB       SER   1 -12.154   3.397  10.947
   16    HG   SER   1           HG       SER   1 -10.664   2.070   9.566
   17    H    GLU   2           H        GLU   2 -10.052   0.860  13.197
   18    HA   GLU   2           HA       GLU   2  -7.392   1.282  14.067
   19   1HB   GLU   2          1HB       GLU   2  -8.890  -0.836  14.251
   20   2HB   GLU   2          2HB       GLU   2  -8.242  -1.257  12.666
   21   1HG   GLU   2          1HG       GLU   2  -6.778  -2.311  14.213
   22   2HG   GLU   2          2HG       GLU   2  -5.916  -0.859  13.701
   23    H    LEU   3           H        LEU   3  -8.679   0.730  10.822
   24    HA   LEU   3           HA       LEU   3  -6.222   0.251   9.487
   25   1HB   LEU   3          1HB       LEU   3  -8.772   0.259   8.670
   26   2HB   LEU   3          2HB       LEU   3  -8.349   1.874   8.115
   27    HG   LEU   3           HG       LEU   3  -6.889  -0.693   7.400
   28   1HD1  LEU   3          1HD1      LEU   3  -8.761   1.130   5.876
   29   2HD1  LEU   3          2HD1      LEU   3  -7.717  -0.049   5.083
   30   3HD1  LEU   3          3HD1      LEU   3  -8.966  -0.589   6.205
   31   1HD2  LEU   3          1HD2      LEU   3  -6.376   2.222   6.781
   32   2HD2  LEU   3          2HD2      LEU   3  -5.248   1.021   7.409
   33   3HD2  LEU   3          3HD2      LEU   3  -5.775   0.941   5.728
   34    H    GLU   4           H        GLU   4  -7.935   3.364  10.020
   35    HA   GLU   4           HA       GLU   4  -5.999   5.007   8.765
   36   1HB   GLU   4          1HB       GLU   4  -7.614   5.761  11.216
   37   2HB   GLU   4          2HB       GLU   4  -6.981   6.845   9.977
   38   1HG   GLU   4          1HG       GLU   4  -8.404   5.486   8.308
   39   2HG   GLU   4          2HG       GLU   4  -9.221   4.833   9.729
   40    H    LYS   5           H        LYS   5  -6.290   3.990  12.153
   41    HA   LYS   5           HA       LYS   5  -4.175   5.303  13.374
   42   1HB   LYS   5          1HB       LYS   5  -5.768   3.617  14.399
   43   2HB   LYS   5          2HB       LYS   5  -4.747   2.353  13.724
   44   1HG   LYS   5          1HG       LYS   5  -3.823   2.560  15.857
   45   2HG   LYS   5          2HG       LYS   5  -2.799   3.666  14.944
   46   1HD   LYS   5          1HD       LYS   5  -4.100   5.576  15.696
   47   2HD   LYS   5          2HD       LYS   5  -5.276   4.519  16.478
   48   1HE   LYS   5          1HE       LYS   5  -3.689   5.432  18.129
   49   2HE   LYS   5          2HE       LYS   5  -3.520   3.682  17.996
   50   1HZ   LYS   5          1HZ       LYS   5  -1.842   5.634  16.521
   51   2HZ   LYS   5          2HZ       LYS   5  -1.386   4.902  17.986
   52   3HZ   LYS   5          3HZ       LYS   5  -1.623   3.951  16.602
   53    H    ALA   6           H        ALA   6  -4.032   2.368  11.395
   54    HA   ALA   6           HA       ALA   6  -1.119   2.142  11.608
   55   1HB   ALA   6          1HB       ALA   6  -3.338   0.620  10.296
   56   2HB   ALA   6          2HB       ALA   6  -1.720   0.418   9.632
   57   3HB   ALA   6          3HB       ALA   6  -2.037   0.025  11.322
   58    H    MET   7           H        MET   7  -3.359   3.609   9.308
   59    HA   MET   7           HA       MET   7  -1.564   3.757   7.103
   60   1HB   MET   7          1HB       MET   7  -4.087   4.526   7.360
   61   2HB   MET   7          2HB       MET   7  -3.369   6.081   7.774
   62   1HG   MET   7          1HG       MET   7  -3.602   6.268   5.454
   63   2HG   MET   7          2HG       MET   7  -1.943   5.687   5.592
   64   1HE   MET   7          1HE       MET   7  -1.574   4.561   3.388
   65   2HE   MET   7          2HE       MET   7  -1.070   3.529   4.724
   66   3HE   MET   7          3HE       MET   7  -1.903   2.831   3.327
   67    H    VAL   8           H        VAL   8  -2.045   6.002   9.834
   68    HA   VAL   8           HA       VAL   8   0.008   7.852   9.087
   69    HB   VAL   8           HB       VAL   8  -0.763   7.229  11.942
   70   1HG1  VAL   8          1HG1      VAL   8   1.022   8.899  11.522
   71   2HG1  VAL   8          2HG1      VAL   8  -0.078   9.798  10.475
   72   3HG1  VAL   8          3HG1      VAL   8  -0.421   9.655  12.199
   73   1HG2  VAL   8          1HG2      VAL   8  -2.327   8.722   9.817
   74   2HG2  VAL   8          2HG2      VAL   8  -2.864   7.328  10.754
   75   3HG2  VAL   8          3HG2      VAL   8  -2.639   8.889  11.545
   76    H    ALA   9           H        ALA   9   0.080   4.835  10.956
   77    HA   ALA   9           HA       ALA   9   2.705   5.049  12.010
   78   1HB   ALA   9          1HB       ALA   9   1.003   3.246  12.522
   79   2HB   ALA   9          2HB       ALA   9   1.427   2.507  10.977
   80   3HB   ALA   9          3HB       ALA   9   2.642   2.656  12.246
   81    H    LEU  10           H        LEU  10   1.608   3.674   8.895
   82    HA   LEU  10           HA       LEU  10   4.031   2.792   7.863
   83   1HB   LEU  10          1HB       LEU  10   1.564   3.963   6.676
   84   2HB   LEU  10          2HB       LEU  10   2.966   3.938   5.616
   85    HG   LEU  10           HG       LEU  10   1.461   1.898   5.484
   86   1HD1  LEU  10          1HD1      LEU  10   4.041   2.021   4.971
   87   2HD1  LEU  10          2HD1      LEU  10   4.185   1.013   6.410
   88   3HD1  LEU  10          3HD1      LEU  10   3.234   0.458   5.035
   89   1HD2  LEU  10          1HD2      LEU  10   1.316   1.937   8.143
   90   2HD2  LEU  10          2HD2      LEU  10   1.213   0.424   7.254
   91   3HD2  LEU  10          3HD2      LEU  10   2.729   0.893   8.016
   92    H    ILE  11           H        ILE  11   2.772   6.135   7.835
   93    HA   ILE  11           HA       ILE  11   5.045   7.268   6.501
   94    HB   ILE  11           HB       ILE  11   3.029   8.524   8.391
   95   1HG1  ILE  11          1HG1      ILE  11   3.270   8.675   5.369
   96   2HG1  ILE  11          2HG1      ILE  11   2.222   7.526   6.203
   97   1HG2  ILE  11          1HG2      ILE  11   5.214   9.714   6.663
   98   2HG2  ILE  11          2HG2      ILE  11   3.836  10.658   7.231
   99   3HG2  ILE  11          3HG2      ILE  11   4.956   9.947   8.392
  100   1HD1  ILE  11          1HD1      ILE  11   1.065   9.415   7.317
  101   2HD1  ILE  11          2HD1      ILE  11   2.083  10.546   6.426
  102   3HD1  ILE  11          3HD1      ILE  11   0.943   9.516   5.561
  103    H    ASP  12           H        ASP  12   4.190   6.854   9.929
  104    HA   ASP  12           HA       ASP  12   6.291   8.172  11.213
  105   1HB   ASP  12          1HB       ASP  12   5.147   5.485  11.993
  106   2HB   ASP  12          2HB       ASP  12   6.012   6.603  13.039
  107    H    VAL  13           H        VAL  13   6.252   4.772  10.031
  108    HA   VAL  13           HA       VAL  13   9.079   4.427  10.683
  109    HB   VAL  13           HB       VAL  13   7.198   2.702   9.031
  110   1HG1  VAL  13          1HG1      VAL  13   9.979   2.233  10.147
  111   2HG1  VAL  13          2HG1      VAL  13   8.932   0.929   9.590
  112   3HG1  VAL  13          3HG1      VAL  13   9.478   2.165   8.458
  113   1HG2  VAL  13          1HG2      VAL  13   6.594   3.060  11.461
  114   2HG2  VAL  13          2HG2      VAL  13   6.937   1.382  11.041
  115   3HG2  VAL  13          3HG2      VAL  13   8.147   2.343  11.892
  116    H    PHE  14           H        PHE  14   7.322   4.818   7.584
  117    HA   PHE  14           HA       PHE  14   9.532   4.505   5.908
  118   1HB   PHE  14          1HB       PHE  14   7.232   4.915   5.071
  119   2HB   PHE  14          2HB       PHE  14   7.355   6.597   5.590
  120    HD1  PHE  14           HD1      PHE  14   9.007   8.126   4.518
  121    HD2  PHE  14           HD2      PHE  14   8.339   4.133   3.083
  122    HE1  PHE  14           HE1      PHE  14  10.149   8.700   2.392
  123    HE2  PHE  14           HE2      PHE  14   9.482   4.704   0.958
  124    HZ   PHE  14           HZ       PHE  14  10.390   6.987   0.612
  125    H    HIS  15           H        HIS  15   8.665   7.249   7.937
  126    HA   HIS  15           HA       HIS  15  10.758   8.975   6.853
  127   1HB   HIS  15          1HB       HIS  15   8.566   9.755   7.907
  128   2HB   HIS  15          2HB       HIS  15   9.278   9.336   9.464
  129    HD1  HIS  15           HD1      HIS  15  10.275  11.390   6.396
  130    HD2  HIS  15           HD2      HIS  15  10.707  11.432  10.544
  131    HE1  HIS  15           HE1      HIS  15  11.525  13.516   6.964
  132    H    GLN  16           H        GLN  16  10.428   6.743   9.551
  133    HA   GLN  16           HA       GLN  16  12.552   7.593  11.184
  134   1HB   GLN  16          1HB       GLN  16  10.911   5.668  11.599
  135   2HB   GLN  16          2HB       GLN  16  11.989   4.678  10.613
  136   1HG   GLN  16          1HG       GLN  16  13.875   5.293  12.128
  137   2HG   GLN  16          2HG       GLN  16  12.731   6.164  13.149
  138   1HE2  GLN  16          2HE2      GLN  16  11.899   4.942  14.838
  139   2HE2  GLN  16          1HE2      GLN  16  11.775   3.249  14.852
  140    H    TYR  17           H        TYR  17  12.706   5.433   8.333
  141    HA   TYR  17           HA       TYR  17  15.586   5.139   8.532
  142   1HB   TYR  17          1HB       TYR  17  13.573   4.555   6.346
  143   2HB   TYR  17          2HB       TYR  17  15.303   4.287   6.127
  144    HD1  TYR  17           HD1      TYR  17  12.373   3.380   8.239
  145    HD2  TYR  17           HD2      TYR  17  16.389   2.389   7.078
  146    HE1  TYR  17           HE1      TYR  17  12.189   1.221   9.443
  147    HE2  TYR  17           HE2      TYR  17  16.204   0.229   8.285
  148    HH   TYR  17           HH       TYR  17  14.362  -1.312   9.021
  149    H    SER  18           H        SER  18  13.376   7.206   6.681
  150    HA   SER  18           HA       SER  18  15.706   8.670   5.527
  151   1HB   SER  18          1HB       SER  18  12.775   9.108   4.929
  152   2HB   SER  18          2HB       SER  18  14.163   9.620   3.973
  153    HG   SER  18           HG       SER  18  14.221   6.961   4.449
  154    H    GLY  19           H        GLY  19  15.704   9.241   8.171
  155   1HA   GLY  19          1HA       GLY  19  14.260  11.863   8.422
  156   2HA   GLY  19          2HA       GLY  19  14.638  10.820   9.799
  157    H    ARG  20           H        ARG  20  17.203  10.283   8.016
  158    HA   ARG  20           HA       ARG  20  19.017  12.025   9.492
  159   1HB   ARG  20          1HB       ARG  20  19.510   9.716   8.417
  160   2HB   ARG  20          2HB       ARG  20  19.638  10.605   6.900
  161   1HG   ARG  20          1HG       ARG  20  21.333  12.101   7.973
  162   2HG   ARG  20          2HG       ARG  20  21.268  11.080   9.411
  163   1HD   ARG  20          1HD       ARG  20  21.986   9.141   8.094
  164   2HD   ARG  20          2HD       ARG  20  22.005  10.123   6.630
  165    HE   ARG  20           HE       ARG  20  23.685  11.326   8.623
  166   1HH1  ARG  20          1HH1      ARG  20  23.508   9.295   5.898
  167   2HH1  ARG  20          2HH1      ARG  20  25.178   8.836   5.938
  168   1HH2  ARG  20          1HH2      ARG  20  25.832  10.477   8.924
  169   2HH2  ARG  20          2HH2      ARG  20  26.495   9.507   7.651
  170    H    GLU  21           H        GLU  21  17.436  12.295   6.321
  171    HA   GLU  21           HA       GLU  21  18.327  15.124   6.347
  172   1HB   GLU  21          1HB       GLU  21  18.837  13.266   3.998
  173   2HB   GLU  21          2HB       GLU  21  19.092  15.011   3.987
  174   1HG   GLU  21          1HG       GLU  21  20.682  14.709   5.922
  175   2HG   GLU  21          2HG       GLU  21  20.533  12.966   5.694
  176    H    GLY  22           H        GLY  22  16.471  12.637   4.569
  177   1HA   GLY  22          1HA       GLY  22  14.415  12.835   3.443
  178   2HA   GLY  22          2HA       GLY  22  13.989  13.935   4.744
  179    H    ASP  23           H        ASP  23  16.741  15.044   3.112
  180    HA   ASP  23           HA       ASP  23  15.661  17.482   2.273
  181   1HB   ASP  23          1HB       ASP  23  17.870  15.869   0.954
  182   2HB   ASP  23          2HB       ASP  23  17.525  17.560   0.589
  183    H    LYS  24           H        LYS  24  16.289  14.737   0.047
  184    HA   LYS  24           HA       LYS  24  14.214  15.789  -1.790
  185   1HB   LYS  24          1HB       LYS  24  15.883  13.266  -2.062
  186   2HB   LYS  24          2HB       LYS  24  14.982  14.089  -3.334
  187   1HG   LYS  24          1HG       LYS  24  16.444  16.113  -2.946
  188   2HG   LYS  24          2HG       LYS  24  17.419  15.124  -1.861
  189   1HD   LYS  24          1HD       LYS  24  18.591  14.839  -3.857
  190   2HD   LYS  24          2HD       LYS  24  17.496  13.462  -3.930
  191   1HE   LYS  24          1HE       LYS  24  15.904  15.222  -5.150
  192   2HE   LYS  24          2HE       LYS  24  17.438  16.017  -5.501
  193   1HZ   LYS  24          1HZ       LYS  24  16.898  13.151  -6.043
  194   2HZ   LYS  24          2HZ       LYS  24  16.719  14.382  -7.200
  195   3HZ   LYS  24          3HZ       LYS  24  18.247  14.054  -6.542
  196    H    HIS  25           H        HIS  25  12.694  13.961  -2.660
  197    HA   HIS  25           HA       HIS  25  11.720  12.280  -0.367
  198   1HB   HIS  25          1HB       HIS  25   9.455  12.589  -1.240
  199   2HB   HIS  25          2HB       HIS  25  10.184  14.167  -0.946
  200    HD1  HIS  25           HD1      HIS  25  11.629  14.979  -3.294
  201    HD2  HIS  25           HD2      HIS  25   8.240  12.586  -3.705
  202    HE1  HIS  25           HE1      HIS  25  10.819  15.289  -5.674
  203    H    LYS  26           H        LYS  26  13.663  11.284  -1.951
  204    HA   LYS  26           HA       LYS  26  12.229   9.326  -3.695
  205   1HB   LYS  26          1HB       LYS  26  14.869  10.714  -4.214
  206   2HB   LYS  26          2HB       LYS  26  14.288   9.328  -5.137
  207   1HG   LYS  26          1HG       LYS  26  12.424  10.535  -5.984
  208   2HG   LYS  26          2HG       LYS  26  12.627  11.829  -4.803
  209   1HD   LYS  26          1HD       LYS  26  14.693  12.543  -5.853
  210   2HD   LYS  26          2HD       LYS  26  14.660  11.163  -6.950
  211   1HE   LYS  26          1HE       LYS  26  13.843  13.170  -8.097
  212   2HE   LYS  26          2HE       LYS  26  12.537  11.999  -7.917
  213   1HZ   LYS  26          1HZ       LYS  26  12.926  13.997  -5.809
  214   2HZ   LYS  26          2HZ       LYS  26  12.206  14.494  -7.262
  215   3HZ   LYS  26          3HZ       LYS  26  11.496  13.253  -6.345
  216    H    LEU  27           H        LEU  27  13.061   7.181  -3.577
  217    HA   LEU  27           HA       LEU  27  15.189   6.710  -1.502
  218   1HB   LEU  27          1HB       LEU  27  12.480   5.898  -1.431
  219   2HB   LEU  27          2HB       LEU  27  13.356   4.444  -1.885
  220    HG   LEU  27           HG       LEU  27  14.117   6.187   0.483
  221   1HD1  LEU  27          1HD1      LEU  27  11.836   5.123   0.684
  222   2HD1  LEU  27          2HD1      LEU  27  12.622   3.553   0.512
  223   3HD1  LEU  27          3HD1      LEU  27  13.000   4.582   1.894
  224   1HD2  LEU  27          1HD2      LEU  27  15.851   4.669  -0.613
  225   2HD2  LEU  27          2HD2      LEU  27  15.545   4.357   1.095
  226   3HD2  LEU  27          3HD2      LEU  27  14.836   3.311  -0.135
  227    H    LYS  28           H        LYS  28  16.816   5.257  -2.107
  228    HA   LYS  28           HA       LYS  28  16.910   4.604  -4.967
  229   1HB   LYS  28          1HB       LYS  28  18.907   4.127  -2.729
  230   2HB   LYS  28          2HB       LYS  28  19.211   3.771  -4.429
  231   1HG   LYS  28          1HG       LYS  28  19.125   6.059  -5.044
  232   2HG   LYS  28          2HG       LYS  28  18.348   6.522  -3.531
  233   1HD   LYS  28          1HD       LYS  28  20.707   7.169  -3.471
  234   2HD   LYS  28          2HD       LYS  28  20.416   5.881  -2.302
  235   1HE   LYS  28          1HE       LYS  28  21.391   4.233  -3.724
  236   2HE   LYS  28          2HE       LYS  28  21.376   5.320  -5.113
  237   1HZ   LYS  28          1HZ       LYS  28  22.819   6.752  -3.426
  238   2HZ   LYS  28          2HZ       LYS  28  23.218   5.199  -2.862
  239   3HZ   LYS  28          3HZ       LYS  28  23.507   5.618  -4.483
  240    H    LYS  29           H        LYS  29  17.070   2.396  -5.775
  241    HA   LYS  29           HA       LYS  29  15.454   0.455  -4.495
  242   1HB   LYS  29          1HB       LYS  29  16.256  -1.078  -6.167
  243   2HB   LYS  29          2HB       LYS  29  16.171   0.511  -6.930
  244   1HG   LYS  29          1HG       LYS  29  18.653   0.765  -6.231
  245   2HG   LYS  29          2HG       LYS  29  18.619  -0.979  -5.970
  246   1HD   LYS  29          1HD       LYS  29  17.625  -1.091  -8.376
  247   2HD   LYS  29          2HD       LYS  29  18.240   0.553  -8.539
  248   1HE   LYS  29          1HE       LYS  29  19.830  -1.953  -7.939
  249   2HE   LYS  29          2HE       LYS  29  19.961  -0.910  -9.355
  250   1HZ   LYS  29          1HZ       LYS  29  20.584  -0.119  -6.562
  251   2HZ   LYS  29          2HZ       LYS  29  21.725  -0.470  -7.767
  252   3HZ   LYS  29          3HZ       LYS  29  20.710   0.883  -7.928
  253    H    SER  30           H        SER  30  18.968   0.893  -4.474
  254    HA   SER  30           HA       SER  30  19.727  -1.444  -3.092
  255   1HB   SER  30          1HB       SER  30  20.970   1.307  -2.873
  256   2HB   SER  30          2HB       SER  30  21.751  -0.220  -2.471
  257    HG   SER  30           HG       SER  30  20.810   0.648  -5.005
  258    H    GLU  31           H        GLU  31  18.620   1.682  -1.781
  259    HA   GLU  31           HA       GLU  31  19.093   0.761   0.944
  260   1HB   GLU  31          1HB       GLU  31  17.612   3.208  -0.087
  261   2HB   GLU  31          2HB       GLU  31  17.938   2.896   1.618
  262   1HG   GLU  31          1HG       GLU  31  20.380   2.806   1.089
  263   2HG   GLU  31          2HG       GLU  31  20.001   3.257  -0.574
  264    H    LEU  32           H        LEU  32  16.382   1.033  -1.271
  265    HA   LEU  32           HA       LEU  32  14.274   0.452   0.576
  266   1HB   LEU  32          1HB       LEU  32  13.707   1.245  -1.647
  267   2HB   LEU  32          2HB       LEU  32  14.583  -0.083  -2.398
  268    HG   LEU  32           HG       LEU  32  12.963  -1.697  -1.544
  269   1HD1  LEU  32          1HD1      LEU  32  11.869   0.731  -0.114
  270   2HD1  LEU  32          2HD1      LEU  32  10.866  -0.689  -0.418
  271   3HD1  LEU  32          3HD1      LEU  32  12.319  -0.832   0.568
  272   1HD2  LEU  32          1HD2      LEU  32  11.630   0.725  -2.793
  273   2HD2  LEU  32          2HD2      LEU  32  12.439  -0.576  -3.668
  274   3HD2  LEU  32          3HD2      LEU  32  10.959  -0.905  -2.767
  275    H    LYS  33           H        LYS  33  16.349  -1.722  -1.395
  276    HA   LYS  33           HA       LYS  33  15.101  -4.118  -0.678
  277   1HB   LYS  33          1HB       LYS  33  16.961  -3.981  -2.309
  278   2HB   LYS  33          2HB       LYS  33  18.086  -3.644  -0.992
  279   1HG   LYS  33          1HG       LYS  33  17.602  -5.821   0.021
  280   2HG   LYS  33          2HG       LYS  33  16.399  -6.157  -1.225
  281   1HD   LYS  33          1HD       LYS  33  18.128  -6.103  -2.954
  282   2HD   LYS  33          2HD       LYS  33  19.345  -5.668  -1.753
  283   1HE   LYS  33          1HE       LYS  33  17.723  -8.228  -1.727
  284   2HE   LYS  33          2HE       LYS  33  19.391  -8.095  -2.282
  285   1HZ   LYS  33          1HZ       LYS  33  19.821  -7.085   0.005
  286   2HZ   LYS  33          2HZ       LYS  33  18.326  -7.752   0.448
  287   3HZ   LYS  33          3HZ       LYS  33  19.582  -8.765  -0.085
  288    H    GLU  34           H        GLU  34  17.913  -2.616   0.961
  289    HA   GLU  34           HA       GLU  34  18.090  -4.334   3.160
  290   1HB   GLU  34          1HB       GLU  34  19.579  -2.333   2.649
  291   2HB   GLU  34          2HB       GLU  34  18.335  -1.318   3.375
  292   1HG   GLU  34          1HG       GLU  34  19.540  -3.668   4.848
  293   2HG   GLU  34          2HG       GLU  34  20.250  -2.057   4.916
  294    H    LEU  35           H        LEU  35  15.793  -1.697   2.619
  295    HA   LEU  35           HA       LEU  35  14.605  -1.810   5.252
  296   1HB   LEU  35          1HB       LEU  35  14.431   0.101   3.578
  297   2HB   LEU  35          2HB       LEU  35  13.284  -0.887   2.684
  298    HG   LEU  35           HG       LEU  35  12.740  -0.532   5.619
  299   1HD1  LEU  35          1HD1      LEU  35  13.391   1.744   4.935
  300   2HD1  LEU  35          2HD1      LEU  35  12.249   1.669   3.594
  301   3HD1  LEU  35          3HD1      LEU  35  11.660   1.647   5.256
  302   1HD2  LEU  35          1HD2      LEU  35  11.035  -0.535   3.105
  303   2HD2  LEU  35          2HD2      LEU  35  11.185  -1.844   4.278
  304   3HD2  LEU  35          3HD2      LEU  35  10.399  -0.334   4.735
  305    H    ILE  36           H        ILE  36  13.924  -3.520   2.203
  306    HA   ILE  36           HA       ILE  36  11.451  -4.733   2.988
  307    HB   ILE  36           HB       ILE  36  13.654  -5.703   1.148
  308   1HG1  ILE  36          1HG1      ILE  36  10.992  -4.339   0.609
  309   2HG1  ILE  36          2HG1      ILE  36  12.558  -3.535   0.568
  310   1HG2  ILE  36          1HG2      ILE  36  10.812  -6.686   1.573
  311   2HG2  ILE  36          2HG2      ILE  36  11.807  -7.138   0.193
  312   3HG2  ILE  36          3HG2      ILE  36  12.290  -7.611   1.817
  313   1HD1  ILE  36          1HD1      ILE  36  13.201  -5.402  -1.147
  314   2HD1  ILE  36          2HD1      ILE  36  11.457  -5.614  -1.309
  315   3HD1  ILE  36          3HD1      ILE  36  12.195  -4.059  -1.689
  316    H    ASN  37           H        ASN  37  14.837  -5.619   3.586
  317    HA   ASN  37           HA       ASN  37  14.317  -8.241   4.575
  318   1HB   ASN  37          1HB       ASN  37  16.548  -7.453   3.871
  319   2HB   ASN  37          2HB       ASN  37  16.607  -6.391   5.279
  320   1HD2  ASN  37          2HD2      ASN  37  15.704  -9.855   4.752
  321   2HD2  ASN  37          1HD2      ASN  37  16.651 -10.442   6.032
  322    H    ASN  38           H        ASN  38  14.828  -5.182   6.376
  323    HA   ASN  38           HA       ASN  38  14.214  -6.533   8.910
  324   1HB   ASN  38          1HB       ASN  38  15.953  -4.735   8.696
  325   2HB   ASN  38          2HB       ASN  38  14.655  -3.581   8.392
  326   1HD2  ASN  38          2HD2      ASN  38  15.055  -2.412  10.396
  327   2HD2  ASN  38          1HD2      ASN  38  14.671  -3.084  11.907
  328    H    GLU  39           H        GLU  39  12.179  -5.569   6.532
  329    HA   GLU  39           HA       GLU  39  10.081  -4.684   8.505
  330   1HB   GLU  39          1HB       GLU  39  10.471  -3.791   5.639
  331   2HB   GLU  39          2HB       GLU  39   9.093  -3.359   6.652
  332   1HG   GLU  39          1HG       GLU  39  11.976  -2.785   7.395
  333   2HG   GLU  39          2HG       GLU  39  10.915  -1.618   6.610
  334    H    LEU  40           H        LEU  40  10.843  -6.729   5.740
  335    HA   LEU  40           HA       LEU  40   8.070  -7.886   5.928
  336   1HB   LEU  40          1HB       LEU  40   9.927  -7.467   3.592
  337   2HB   LEU  40          2HB       LEU  40   8.744  -8.771   3.536
  338    HG   LEU  40           HG       LEU  40   7.837  -6.003   4.324
  339   1HD1  LEU  40          1HD1      LEU  40   8.483  -6.963   1.533
  340   2HD1  LEU  40          2HD1      LEU  40   7.290  -5.698   1.830
  341   3HD1  LEU  40          3HD1      LEU  40   8.969  -5.457   2.312
  342   1HD2  LEU  40          1HD2      LEU  40   6.422  -8.203   4.347
  343   2HD2  LEU  40          2HD2      LEU  40   5.718  -6.762   3.618
  344   3HD2  LEU  40          3HD2      LEU  40   6.401  -8.024   2.594
  345    H    SER  41           H        SER  41  10.664  -8.472   7.400
  346    HA   SER  41           HA       SER  41  11.568 -11.066   6.490
  347   1HB   SER  41          1HB       SER  41  13.161 -10.099   7.870
  348   2HB   SER  41          2HB       SER  41  11.952  -9.371   8.923
  349    HG   SER  41           HG       SER  41  12.693 -12.109   8.765
  350    H    HIS  42           H        HIS  42   8.893  -9.953   8.430
  351    HA   HIS  42           HA       HIS  42   8.415 -12.460   9.801
  352   1HB   HIS  42          1HB       HIS  42   7.531 -10.329  10.655
  353   2HB   HIS  42          2HB       HIS  42   6.542 -10.151   9.206
  354    HD1  HIS  42           HD1      HIS  42   6.447 -13.617   9.811
  355    HD2  HIS  42           HD2      HIS  42   4.621 -10.363  11.671
  356    HE1  HIS  42           HE1      HIS  42   4.468 -14.542  11.092
  357    H    PHE  43           H        PHE  43   6.880 -10.905   6.960
  358    HA   PHE  43           HA       PHE  43   5.154 -13.143   6.413
  359   1HB   PHE  43          1HB       PHE  43   6.118 -10.836   4.708
  360   2HB   PHE  43          2HB       PHE  43   4.973 -12.044   4.123
  361    HD1  PHE  43           HD1      PHE  43   5.531  -9.453   6.735
  362    HD2  PHE  43           HD2      PHE  43   2.680 -12.016   4.796
  363    HE1  PHE  43           HE1      PHE  43   3.679  -8.256   7.872
  364    HE2  PHE  43           HE2      PHE  43   0.830 -10.817   5.931
  365    HZ   PHE  43           HZ       PHE  43   1.330  -8.938   7.470
  366    H    LEU  44           H        LEU  44   8.497 -12.566   5.820
  367    HA   LEU  44           HA       LEU  44   9.022 -13.996   3.488
  368   1HB   LEU  44          1HB       LEU  44  10.578 -12.859   5.390
  369   2HB   LEU  44          2HB       LEU  44  10.834 -14.545   5.810
  370    HG   LEU  44           HG       LEU  44  12.559 -13.866   4.253
  371   1HD1  LEU  44          1HD1      LEU  44  11.379 -16.138   4.028
  372   2HD1  LEU  44          2HD1      LEU  44  10.602 -15.459   2.597
  373   3HD1  LEU  44          3HD1      LEU  44  12.357 -15.602   2.664
  374   1HD2  LEU  44          1HD2      LEU  44  10.840 -12.058   3.223
  375   2HD2  LEU  44          2HD2      LEU  44  12.238 -12.642   2.327
  376   3HD2  LEU  44          3HD2      LEU  44  10.645 -13.321   2.009
  377    H    GLU  45           H        GLU  45   7.935 -15.220   6.567
  378    HA   GLU  45           HA       GLU  45   8.629 -17.990   5.989
  379   1HB   GLU  45          1HB       GLU  45   8.363 -17.032   8.313
  380   2HB   GLU  45          2HB       GLU  45   6.626 -16.962   8.013
  381   1HG   GLU  45          1HG       GLU  45   6.702 -19.431   7.485
  382   2HG   GLU  45          2HG       GLU  45   8.378 -19.432   8.037
  383    H    GLU  46           H        GLU  46   5.708 -15.992   5.760
  384    HA   GLU  46           HA       GLU  46   4.143 -18.282   4.735
  385   1HB   GLU  46          1HB       GLU  46   3.387 -15.370   5.120
  386   2HB   GLU  46          2HB       GLU  46   2.274 -16.672   4.696
  387   1HG   GLU  46          1HG       GLU  46   2.853 -17.841   6.802
  388   2HG   GLU  46          2HG       GLU  46   3.930 -16.512   7.233
  389    H    ILE  47           H        ILE  47   6.070 -18.066   2.941
  390    HA   ILE  47           HA       ILE  47   4.932 -16.478   0.650
  391    HB   ILE  47           HB       ILE  47   7.792 -17.419   1.032
  392   1HG1  ILE  47          1HG1      ILE  47   7.313 -15.688   2.669
  393   2HG1  ILE  47          2HG1      ILE  47   8.287 -14.988   1.380
  394   1HG2  ILE  47          1HG2      ILE  47   6.521 -15.552  -0.992
  395   2HG2  ILE  47          2HG2      ILE  47   8.242 -15.918  -0.880
  396   3HG2  ILE  47          3HG2      ILE  47   7.098 -17.187  -1.315
  397   1HD1  ILE  47          1HD1      ILE  47   5.977 -14.328   0.334
  398   2HD1  ILE  47          2HD1      ILE  47   5.362 -14.593   1.963
  399   3HD1  ILE  47          3HD1      ILE  47   6.608 -13.382   1.679
  400    H    LYS  48           H        LYS  48   3.688 -18.015  -0.413
  401    HA   LYS  48           HA       LYS  48   4.629 -20.787  -0.580
  402   1HB   LYS  48          1HB       LYS  48   2.205 -19.350  -1.695
  403   2HB   LYS  48          2HB       LYS  48   2.542 -21.047  -2.035
  404   1HG   LYS  48          1HG       LYS  48   2.394 -21.637   0.281
  405   2HG   LYS  48          2HG       LYS  48   2.394 -19.945   0.779
  406   1HD   LYS  48          1HD       LYS  48   0.231 -19.642  -0.459
  407   2HD   LYS  48          2HD       LYS  48   0.212 -21.381  -0.758
  408   1HE   LYS  48          1HE       LYS  48   0.212 -20.029   1.956
  409   2HE   LYS  48          2HE       LYS  48  -1.140 -20.886   1.215
  410   1HZ   LYS  48          1HZ       LYS  48   0.636 -22.788   1.076
  411   2HZ   LYS  48          2HZ       LYS  48   1.327 -21.950   2.378
  412   3HZ   LYS  48          3HZ       LYS  48  -0.265 -22.532   2.494
  413    H    GLU  49           H        GLU  49   3.946 -18.158  -2.919
  414    HA   GLU  49           HA       GLU  49   5.310 -19.640  -5.063
  415   1HB   GLU  49          1HB       GLU  49   4.075 -16.872  -4.930
  416   2HB   GLU  49          2HB       GLU  49   4.850 -17.523  -6.374
  417   1HG   GLU  49          1HG       GLU  49   2.502 -17.969  -6.601
  418   2HG   GLU  49          2HG       GLU  49   3.269 -19.505  -6.197
  419    H    GLN  50           H        GLN  50   7.533 -19.743  -4.704
  420    HA   GLN  50           HA       GLN  50   8.978 -17.473  -3.563
  421   1HB   GLN  50          1HB       GLN  50   9.975 -20.045  -4.830
  422   2HB   GLN  50          2HB       GLN  50  10.983 -18.882  -3.966
  423   1HG   GLN  50          1HG       GLN  50   9.485 -19.196  -1.961
  424   2HG   GLN  50          2HG       GLN  50   8.691 -20.508  -2.833
  425   1HE2  GLN  50          2HE2      GLN  50   9.540 -21.964  -1.076
  426   2HE2  GLN  50          1HE2      GLN  50  11.151 -22.493  -1.149
  427    H    GLU  51           H        GLU  51   8.098 -18.564  -6.734
  428    HA   GLU  51           HA       GLU  51  10.224 -17.164  -8.140
  429   1HB   GLU  51          1HB       GLU  51   7.534 -18.171  -9.131
  430   2HB   GLU  51          2HB       GLU  51   8.833 -17.578 -10.167
  431   1HG   GLU  51          1HG       GLU  51   9.114 -19.908  -8.248
  432   2HG   GLU  51          2HG       GLU  51   8.789 -20.076  -9.973
  433    H    VAL  52           H        VAL  52   7.214 -16.142  -6.735
  434    HA   VAL  52           HA       VAL  52   6.979 -13.740  -8.404
  435    HB   VAL  52           HB       VAL  52   5.783 -14.490  -5.713
  436   1HG1  VAL  52          1HG1      VAL  52   5.436 -12.045  -7.463
  437   2HG1  VAL  52          2HG1      VAL  52   4.238 -12.524  -6.260
  438   3HG1  VAL  52          3HG1      VAL  52   5.874 -12.101  -5.756
  439   1HG2  VAL  52          1HG2      VAL  52   5.070 -15.717  -7.847
  440   2HG2  VAL  52          2HG2      VAL  52   3.782 -14.935  -6.931
  441   3HG2  VAL  52          3HG2      VAL  52   4.413 -14.173  -8.391
  442    H    VAL  53           H        VAL  53   8.124 -14.417  -5.054
  443    HA   VAL  53           HA       VAL  53   9.024 -11.752  -4.580
  444    HB   VAL  53           HB       VAL  53   9.941 -14.413  -3.449
  445   1HG1  VAL  53          1HG1      VAL  53  10.718 -11.578  -2.733
  446   2HG1  VAL  53          2HG1      VAL  53  10.886 -12.919  -1.601
  447   3HG1  VAL  53          3HG1      VAL  53  11.784 -12.928  -3.118
  448   1HG2  VAL  53          1HG2      VAL  53   8.101 -12.212  -2.471
  449   2HG2  VAL  53          2HG2      VAL  53   7.660 -13.874  -2.860
  450   3HG2  VAL  53          3HG2      VAL  53   8.665 -13.535  -1.452
  451    H    ASP  54           H        ASP  54  10.508 -14.511  -6.196
  452    HA   ASP  54           HA       ASP  54  13.173 -13.547  -6.323
  453   1HB   ASP  54          1HB       ASP  54  11.644 -15.228  -8.332
  454   2HB   ASP  54          2HB       ASP  54  13.395 -15.019  -8.317
  455    H    LYS  55           H        LYS  55  10.440 -13.088  -8.587
  456    HA   LYS  55           HA       LYS  55  11.953 -11.448 -10.406
  457   1HB   LYS  55          1HB       LYS  55   9.879 -12.581 -11.111
  458   2HB   LYS  55          2HB       LYS  55   8.952 -11.603  -9.972
  459   1HG   LYS  55          1HG       LYS  55   9.474  -9.577 -11.166
  460   2HG   LYS  55          2HG       LYS  55  10.638 -10.418 -12.191
  461   1HD   LYS  55          1HD       LYS  55   8.900 -11.677 -13.273
  462   2HD   LYS  55          2HD       LYS  55   7.696 -11.126 -12.108
  463   1HE   LYS  55          1HE       LYS  55   9.222  -9.241 -13.917
  464   2HE   LYS  55          2HE       LYS  55   7.652  -9.922 -14.342
  465   1HZ   LYS  55          1HZ       LYS  55   7.072  -9.037 -11.948
  466   2HZ   LYS  55          2HZ       LYS  55   8.336  -7.958 -12.288
  467   3HZ   LYS  55          3HZ       LYS  55   6.983  -8.030 -13.314
  468    H    VAL  56           H        VAL  56  10.264 -10.725  -7.418
  469    HA   VAL  56           HA       VAL  56  10.022  -7.864  -7.786
  470    HB   VAL  56           HB       VAL  56  10.370  -9.570  -5.303
  471   1HG1  VAL  56          1HG1      VAL  56   9.796  -6.624  -5.675
  472   2HG1  VAL  56          2HG1      VAL  56   9.408  -7.483  -4.188
  473   3HG1  VAL  56          3HG1      VAL  56  11.084  -7.361  -4.722
  474   1HG2  VAL  56          1HG2      VAL  56   8.288  -9.869  -6.728
  475   2HG2  VAL  56          2HG2      VAL  56   7.981  -9.344  -5.073
  476   3HG2  VAL  56          3HG2      VAL  56   7.908  -8.179  -6.395
  477    H    MET  57           H        MET  57  12.475  -9.808  -6.040
  478    HA   MET  57           HA       MET  57  14.263  -7.706  -5.529
  479   1HB   MET  57          1HB       MET  57  14.810 -10.635  -6.066
  480   2HB   MET  57          2HB       MET  57  16.016  -9.508  -5.445
  481   1HG   MET  57          1HG       MET  57  13.338  -9.985  -4.114
  482   2HG   MET  57          2HG       MET  57  14.815 -10.834  -3.658
  483   1HE   MET  57          1HE       MET  57  14.638 -10.155  -1.317
  484   2HE   MET  57          2HE       MET  57  14.587  -8.509  -0.671
  485   3HE   MET  57          3HE       MET  57  13.187  -9.175  -1.508
  486    H    GLU  58           H        GLU  58  13.649  -9.375  -8.542
  487    HA   GLU  58           HA       GLU  58  16.098  -8.278  -9.792
  488   1HB   GLU  58          1HB       GLU  58  13.798  -9.922 -10.909
  489   2HB   GLU  58          2HB       GLU  58  15.155  -9.347 -11.880
  490   1HG   GLU  58          1HG       GLU  58  16.729 -10.607 -10.542
  491   2HG   GLU  58          2HG       GLU  58  15.465 -11.059  -9.399
  492    H    THR  59           H        THR  59  12.625  -7.611  -9.723
  493    HA   THR  59           HA       THR  59  12.799  -5.606 -11.811
  494    HB   THR  59           HB       THR  59  10.757  -5.462  -9.597
  495    HG1  THR  59           HG1      THR  59  11.108  -7.486 -11.500
  496   1HG2  THR  59          1HG2      THR  59  10.814  -3.839 -11.529
  497   2HG2  THR  59          2HG2      THR  59  10.493  -5.198 -12.604
  498   3HG2  THR  59          3HG2      THR  59   9.302  -4.735 -11.390
  499    H    LEU  60           H        LEU  60  12.907  -5.401  -8.213
  500    HA   LEU  60           HA       LEU  60  13.350  -2.562  -8.133
  501   1HB   LEU  60          1HB       LEU  60  13.987  -4.885  -6.320
  502   2HB   LEU  60          2HB       LEU  60  14.696  -3.309  -5.977
  503    HG   LEU  60           HG       LEU  60  12.372  -2.332  -6.050
  504   1HD1  LEU  60          1HD1      LEU  60  11.628  -5.268  -6.146
  505   2HD1  LEU  60          2HD1      LEU  60  10.496  -3.958  -5.812
  506   3HD1  LEU  60          3HD1      LEU  60  11.284  -4.064  -7.386
  507   1HD2  LEU  60          1HD2      LEU  60  12.877  -4.554  -4.046
  508   2HD2  LEU  60          2HD2      LEU  60  13.469  -2.897  -3.921
  509   3HD2  LEU  60          3HD2      LEU  60  11.738  -3.224  -3.829
  510    H    ASP  61           H        ASP  61  15.734  -5.244  -8.022
  511    HA   ASP  61           HA       ASP  61  18.056  -3.689  -8.230
  512   1HB   ASP  61          1HB       ASP  61  17.869  -6.235  -7.996
  513   2HB   ASP  61          2HB       ASP  61  17.670  -6.279  -9.748
  514    H    GLU  62           H        GLU  62  15.582  -4.267 -10.589
  515    HA   GLU  62           HA       GLU  62  17.255  -3.063 -12.756
  516   1HB   GLU  62          1HB       GLU  62  14.648  -4.545 -12.738
  517   2HB   GLU  62          2HB       GLU  62  15.266  -3.744 -14.172
  518   1HG   GLU  62          1HG       GLU  62  16.920  -5.769 -12.655
  519   2HG   GLU  62          2HG       GLU  62  15.802  -6.261 -13.927
  520    H    ASP  63           H        ASP  63  16.421  -1.484 -10.721
  521    HA   ASP  63           HA       ASP  63  14.094   0.020 -10.736
  522   1HB   ASP  63          1HB       ASP  63  15.438   1.951 -10.113
  523   2HB   ASP  63          2HB       ASP  63  16.028   0.499  -9.302
  524    H    GLY  64           H        GLY  64  16.724   0.063 -13.078
  525   1HA   GLY  64          1HA       GLY  64  16.976   1.081 -15.150
  526   2HA   GLY  64          2HA       GLY  64  15.236   0.788 -15.294
  527    H    ASP  65           H        ASP  65  15.272   2.786 -12.725
  528    HA   ASP  65           HA       ASP  65  15.103   5.224 -14.446
  529   1HB   ASP  65          1HB       ASP  65  13.773   6.125 -12.452
  530   2HB   ASP  65          2HB       ASP  65  13.025   4.826 -13.381
  531    H    GLY  66           H        GLY  66  16.729   4.068 -11.387
  532   1HA   GLY  66          1HA       GLY  66  18.887   5.025 -10.818
  533   2HA   GLY  66          2HA       GLY  66  18.353   6.546 -11.524
  534    H    GLU  67           H        GLU  67  15.654   6.206 -10.204
  535    HA   GLU  67           HA       GLU  67  16.305   6.338  -7.326
  536   1HB   GLU  67          1HB       GLU  67  15.508   8.570  -6.996
  537   2HB   GLU  67          2HB       GLU  67  16.630   8.649  -8.351
  538   1HG   GLU  67          1HG       GLU  67  13.603   8.646  -8.477
  539   2HG   GLU  67          2HG       GLU  67  14.696   9.938  -8.965
  540    H    CYS  68           H        CYS  68  14.624   5.475  -6.135
  541    HA   CYS  68           HA       CYS  68  12.071   4.922  -7.584
  542   1HB   CYS  68          1HB       CYS  68  12.880   3.749  -4.917
  543   2HB   CYS  68          2HB       CYS  68  11.749   3.100  -6.106
  544    HG   CYS  68           HG       CYS  68  14.484   3.288  -7.347
  545    H    ASP  69           H        ASP  69  10.301   6.106  -7.047
  546    HA   ASP  69           HA       ASP  69  10.439   7.992  -4.798
  547   1HB   ASP  69          1HB       ASP  69   8.192   7.436  -6.759
  548   2HB   ASP  69          2HB       ASP  69   8.283   8.805  -5.650
  549    H    PHE  70           H        PHE  70   7.972   8.134  -3.742
  550    HA   PHE  70           HA       PHE  70   7.835   5.743  -2.079
  551   1HB   PHE  70          1HB       PHE  70   7.364   8.100  -1.257
  552   2HB   PHE  70          2HB       PHE  70   5.888   8.076  -2.217
  553    HD1  PHE  70           HD1      PHE  70   4.176   6.206  -1.755
  554    HD2  PHE  70           HD2      PHE  70   7.405   7.166   0.907
  555    HE1  PHE  70           HE1      PHE  70   2.990   5.062   0.098
  556    HE2  PHE  70           HE2      PHE  70   6.220   6.028   2.760
  557    HZ   PHE  70           HZ       PHE  70   4.011   4.973   2.356
  558    H    GLN  71           H        GLN  71   6.173   6.899  -4.926
  559    HA   GLN  71           HA       GLN  71   3.835   5.247  -4.710
  560   1HB   GLN  71          1HB       GLN  71   5.353   6.363  -7.081
  561   2HB   GLN  71          2HB       GLN  71   3.897   5.387  -7.277
  562   1HG   GLN  71          1HG       GLN  71   2.673   6.983  -5.804
  563   2HG   GLN  71          2HG       GLN  71   4.121   7.990  -5.738
  564   1HE2  GLN  71          2HE2      GLN  71   1.222   7.676  -7.374
  565   2HE2  GLN  71          1HE2      GLN  71   1.642   8.448  -8.826
  566    H    GLU  72           H        GLU  72   7.122   4.649  -5.856
  567    HA   GLU  72           HA       GLU  72   6.542   1.984  -6.859
  568   1HB   GLU  72          1HB       GLU  72   9.195   3.226  -6.057
  569   2HB   GLU  72          2HB       GLU  72   8.991   1.748  -6.998
  570   1HG   GLU  72          1HG       GLU  72   7.858   4.420  -7.860
  571   2HG   GLU  72          2HG       GLU  72   9.443   3.836  -8.370
  572    H    PHE  73           H        PHE  73   7.212   3.297  -3.733
  573    HA   PHE  73           HA       PHE  73   7.991   0.701  -2.556
  574   1HB   PHE  73          1HB       PHE  73   8.946   2.567  -1.415
  575   2HB   PHE  73          2HB       PHE  73   7.434   3.470  -1.458
  576    HD1  PHE  73           HD1      PHE  73   5.508   2.741  -0.021
  577    HD2  PHE  73           HD2      PHE  73   9.425   1.018   0.349
  578    HE1  PHE  73           HE1      PHE  73   4.901   1.841   2.207
  579    HE2  PHE  73           HE2      PHE  73   8.816   0.117   2.578
  580    HZ   PHE  73           HZ       PHE  73   6.554   0.529   3.507
  581    H    MET  74           H        MET  74   5.009   2.660  -2.656
  582    HA   MET  74           HA       MET  74   3.634   0.731  -0.982
  583   1HB   MET  74          1HB       MET  74   3.028   3.264  -1.741
  584   2HB   MET  74          2HB       MET  74   2.051   2.388  -2.916
  585   1HG   MET  74          1HG       MET  74   0.678   2.783  -0.962
  586   2HG   MET  74          2HG       MET  74   1.077   1.065  -0.992
  587   1HE   MET  74          1HE       MET  74   0.224   0.984   1.196
  588   2HE   MET  74          2HE       MET  74   1.656  -0.003   1.484
  589   3HE   MET  74          3HE       MET  74   1.164   1.218   2.667
  590    H    ALA  75           H        ALA  75   4.191   0.941  -4.511
  591    HA   ALA  75           HA       ALA  75   2.258  -1.199  -5.080
  592   1HB   ALA  75          1HB       ALA  75   4.460   0.092  -6.711
  593   2HB   ALA  75          2HB       ALA  75   3.319  -1.103  -7.327
  594   3HB   ALA  75          3HB       ALA  75   2.739   0.472  -6.786
  595    H    PHE  76           H        PHE  76   5.865  -1.060  -5.205
  596    HA   PHE  76           HA       PHE  76   6.120  -3.841  -5.709
  597   1HB   PHE  76          1HB       PHE  76   7.962  -1.757  -4.565
  598   2HB   PHE  76          2HB       PHE  76   8.448  -3.449  -4.478
  599    HD1  PHE  76           HD1      PHE  76   7.917  -4.796  -6.792
  600    HD2  PHE  76           HD2      PHE  76   8.712  -0.585  -6.455
  601    HE1  PHE  76           HE1      PHE  76   8.593  -4.730  -9.168
  602    HE2  PHE  76           HE2      PHE  76   9.397  -0.527  -8.835
  603    HZ   PHE  76           HZ       PHE  76   9.339  -2.599 -10.192
  604    H    VAL  77           H        VAL  77   5.705  -2.089  -2.684
  605    HA   VAL  77           HA       VAL  77   6.310  -4.299  -0.939
  606    HB   VAL  77           HB       VAL  77   4.625  -1.806  -0.590
  607   1HG1  VAL  77          1HG1      VAL  77   5.167  -4.063   1.350
  608   2HG1  VAL  77          2HG1      VAL  77   4.757  -2.436   1.894
  609   3HG1  VAL  77          3HG1      VAL  77   3.612  -3.353   0.916
  610   1HG2  VAL  77          1HG2      VAL  77   7.201  -1.781  -0.756
  611   2HG2  VAL  77          2HG2      VAL  77   6.485  -0.998   0.653
  612   3HG2  VAL  77          3HG2      VAL  77   7.189  -2.608   0.800
  613    H    SER  78           H        SER  78   3.434  -3.318  -2.717
  614    HA   SER  78           HA       SER  78   1.611  -5.118  -1.388
  615   1HB   SER  78          1HB       SER  78   1.324  -4.224  -4.258
  616   2HB   SER  78          2HB       SER  78   0.060  -4.533  -3.070
  617    HG   SER  78           HG       SER  78   1.942  -2.603  -2.415
  618    H    MET  79           H        MET  79   3.352  -5.356  -4.522
  619    HA   MET  79           HA       MET  79   2.491  -7.885  -5.304
  620   1HB   MET  79          1HB       MET  79   5.202  -6.572  -5.592
  621   2HB   MET  79          2HB       MET  79   4.795  -8.100  -6.372
  622   1HG   MET  79          1HG       MET  79   3.046  -5.660  -6.702
  623   2HG   MET  79          2HG       MET  79   4.441  -5.938  -7.744
  624   1HE   MET  79          1HE       MET  79   4.956  -8.151  -8.771
  625   2HE   MET  79          2HE       MET  79   3.749  -8.900  -9.825
  626   3HE   MET  79          3HE       MET  79   4.146  -7.193 -10.007
  627    H    VAL  80           H        VAL  80   5.073  -7.124  -2.963
  628    HA   VAL  80           HA       VAL  80   5.847  -9.897  -2.631
  629    HB   VAL  80           HB       VAL  80   6.232  -7.509  -0.793
  630   1HG1  VAL  80          1HG1      VAL  80   7.310 -10.335  -0.738
  631   2HG1  VAL  80          2HG1      VAL  80   8.117  -9.005   0.094
  632   3HG1  VAL  80          3HG1      VAL  80   6.477  -9.463   0.549
  633   1HG2  VAL  80          1HG2      VAL  80   7.282  -7.457  -3.116
  634   2HG2  VAL  80          2HG2      VAL  80   8.416  -7.329  -1.770
  635   3HG2  VAL  80          3HG2      VAL  80   8.230  -8.861  -2.625
  636    H    THR  81           H        THR  81   4.017  -7.687  -0.458
  637    HA   THR  81           HA       THR  81   3.184  -9.729   1.344
  638    HB   THR  81           HB       THR  81   1.284  -8.068   1.820
  639    HG1  THR  81           HG1      THR  81   2.790  -6.588  -0.069
  640   1HG2  THR  81          1HG2      THR  81   4.201  -7.293   1.907
  641   2HG2  THR  81          2HG2      THR  81   2.945  -6.319   2.671
  642   3HG2  THR  81          3HG2      THR  81   3.222  -7.977   3.205
  643    H    THR  82           H        THR  82   1.792  -8.474  -1.652
  644    HA   THR  82           HA       THR  82  -0.609 -10.095  -1.496
  645    HB   THR  82           HB       THR  82   0.624  -8.786  -3.936
  646    HG1  THR  82           HG1      THR  82   0.215  -7.059  -2.810
  647   1HG2  THR  82          1HG2      THR  82  -2.116  -9.863  -3.259
  648   2HG2  THR  82          2HG2      THR  82  -1.868  -8.693  -4.552
  649   3HG2  THR  82          3HG2      THR  82  -1.091 -10.272  -4.634
  650    H    ALA  83           H        ALA  83   2.654 -10.675  -2.551
  651    HA   ALA  83           HA       ALA  83   2.283 -12.664  -4.517
  652   1HB   ALA  83          1HB       ALA  83   4.341 -12.640  -2.284
  653   2HB   ALA  83          2HB       ALA  83   4.437 -13.613  -3.750
  654   3HB   ALA  83          3HB       ALA  83   4.522 -11.856  -3.852
  655    H    CYS  84           H        CYS  84   2.211 -12.950  -0.973
  656    HA   CYS  84           HA       CYS  84   1.601 -15.801  -1.059
  657   1HB   CYS  84          1HB       CYS  84   2.734 -14.804   0.893
  658   2HB   CYS  84          2HB       CYS  84   1.327 -13.785   1.195
  659    HG   CYS  84           HG       CYS  84   0.767 -15.766   2.655
  660    H    HIS  85           H        HIS  85  -0.159 -14.607  -2.764
  661    HA   HIS  85           HA       HIS  85  -2.572 -13.564  -1.879
  662   1HB   HIS  85          1HB       HIS  85  -3.621 -14.619  -3.828
  663   2HB   HIS  85          2HB       HIS  85  -2.024 -14.009  -4.260
  664    HD1  HIS  85           HD1      HIS  85  -1.069 -16.739  -2.380
  665    HD2  HIS  85           HD2      HIS  85  -2.924 -16.477  -6.103
  666    HE1  HIS  85           HE1      HIS  85  -0.633 -18.940  -3.553
  667    H    GLU  86           H        GLU  86  -4.729 -14.859  -1.802
  668    HA   GLU  86           HA       GLU  86  -6.069 -16.387  -0.645
  669   1HB   GLU  86          1HB       GLU  86  -4.585 -17.942  -2.145
  670   2HB   GLU  86          2HB       GLU  86  -3.761 -18.334  -0.638
  671   1HG   GLU  86          1HG       GLU  86  -5.899 -19.016   0.371
  672   2HG   GLU  86          2HG       GLU  86  -6.745 -18.594  -1.117
  673    H    PHE  87           H        PHE  87  -3.903 -14.646   0.718
  674    HA   PHE  87           HA       PHE  87  -2.995 -16.015   3.053
  675   1HB   PHE  87          1HB       PHE  87  -2.886 -13.673   4.044
  676   2HB   PHE  87          2HB       PHE  87  -2.001 -13.897   2.535
  677    HD1  PHE  87           HD1      PHE  87  -2.954 -13.074   0.386
  678    HD2  PHE  87           HD2      PHE  87  -4.818 -12.244   4.165
  679    HE1  PHE  87           HE1      PHE  87  -4.288 -11.269  -0.669
  680    HE2  PHE  87           HE2      PHE  87  -6.151 -10.439   3.111
  681    HZ   PHE  87           HZ       PHE  87  -5.886  -9.950   0.695
  682    H    PHE  88           H        PHE  88  -6.111 -14.750   2.170
  683    HA   PHE  88           HA       PHE  88  -7.312 -14.272   4.658
  684   1HB   PHE  88          1HB       PHE  88  -8.699 -15.835   2.474
  685   2HB   PHE  88          2HB       PHE  88  -9.407 -14.688   3.612
  686    HD1  PHE  88           HD1      PHE  88  -8.596 -12.237   3.499
  687    HD2  PHE  88           HD2      PHE  88  -7.940 -15.100   0.365
  688    HE1  PHE  88           HE1      PHE  88  -8.201 -10.387   1.892
  689    HE2  PHE  88           HE2      PHE  88  -7.544 -13.252  -1.241
  690    HZ   PHE  88           HZ       PHE  88  -7.677 -10.897  -0.479
  691    H    GLU  89           H        GLU  89  -6.637 -17.363   3.083
  692    HA   GLU  89           HA       GLU  89  -7.882 -18.883   5.266
  693   1HB   GLU  89          1HB       GLU  89  -6.292 -19.720   2.827
  694   2HB   GLU  89          2HB       GLU  89  -6.962 -20.857   3.998
  695   1HG   GLU  89          1HG       GLU  89  -9.222 -20.039   3.553
  696   2HG   GLU  89          2HG       GLU  89  -8.586 -18.821   2.446
  697    H    HIS  90           H        HIS  90  -6.196 -17.487   6.656
  698    HA   HIS  90           HA       HIS  90  -3.460 -18.390   6.704
  699   1HB   HIS  90          1HB       HIS  90  -4.305 -16.249   7.729
  700   2HB   HIS  90          2HB       HIS  90  -5.063 -17.215   8.994
  701    HD1  HIS  90           HD1      HIS  90  -3.640 -17.403  11.019
  702    HD2  HIS  90           HD2      HIS  90  -1.328 -17.098   7.563
  703    HE1  HIS  90           HE1      HIS  90  -1.222 -17.460  11.767
  704    H    GLU  91           H        GLU  91  -4.009 -20.759   6.534
  705    HA   GLU  91           HA       GLU  91  -4.291 -22.887   7.491
  706   1HB   GLU  91          1HB       GLU  91  -3.237 -21.426   9.933
  707   2HB   GLU  91          2HB       GLU  91  -3.213 -23.170   9.674
  708   1HG   GLU  91          1HG       GLU  91  -1.819 -22.802   7.630
  709   2HG   GLU  91          2HG       GLU  91  -1.756 -21.084   8.027
  710   1H    MET   0          1H        MET   0   7.257  -7.217  13.131
  711   2H    MET   0          2H        MET   0   7.265  -8.814  13.712
  712   3H    MET   0          3H        MET   0   6.267  -7.653  14.442
  713    HA   MET   0           HA       MET   0   8.078  -7.906  15.891
  714   1HB   MET   0          1HB       MET   0   9.464  -9.013  14.029
  715   2HB   MET   0          2HB       MET   0   9.947  -7.380  13.572
  716   1HG   MET   0          1HG       MET   0  10.899  -6.983  15.768
  717   2HG   MET   0          2HG       MET   0  10.272  -8.518  16.366
  718   1HE   MET   0          1HE       MET   0  12.197  -6.714  13.818
  719   2HE   MET   0          2HE       MET   0  13.614  -7.690  13.405
  720   3HE   MET   0          3HE       MET   0  12.053  -8.038  12.664
  721    H    SER   1           H        SER   1   8.653  -5.691  13.121
  722    HA   SER   1           HA       SER   1   9.114  -3.470  14.998
  723   1HB   SER   1          1HB       SER   1   9.839  -2.238  13.126
  724   2HB   SER   1          2HB       SER   1  10.288  -3.885  12.692
  725    HG   SER   1           HG       SER   1   9.036  -2.531  11.116
  726    H    GLU   2           H        GLU   2   7.848  -1.389  14.624
  727    HA   GLU   2           HA       GLU   2   5.084  -1.824  15.048
  728   1HB   GLU   2          1HB       GLU   2   6.529   0.289  15.509
  729   2HB   GLU   2          2HB       GLU   2   6.143   0.740  13.849
  730   1HG   GLU   2          1HG       GLU   2   4.447   1.766  15.161
  731   2HG   GLU   2          2HG       GLU   2   3.682   0.325  14.491
  732    H    LEU   3           H        LEU   3   6.873  -1.213  12.062
  733    HA   LEU   3           HA       LEU   3   4.661  -0.707  10.361
  734   1HB   LEU   3          1HB       LEU   3   7.309  -0.702   9.962
  735   2HB   LEU   3          2HB       LEU   3   6.983  -2.306   9.316
  736    HG   LEU   3           HG       LEU   3   5.652   0.276   8.425
  737   1HD1  LEU   3          1HD1      LEU   3   7.747  -1.521   7.186
  738   2HD1  LEU   3          2HD1      LEU   3   6.842  -0.326   6.259
  739   3HD1  LEU   3          3HD1      LEU   3   7.894   0.192   7.577
  740   1HD2  LEU   3          1HD2      LEU   3   5.250  -2.627   7.678
  741   2HD2  LEU   3          2HD2      LEU   3   4.035  -1.436   8.138
  742   3HD2  LEU   3          3HD2      LEU   3   4.823  -1.326   6.566
  743    H    GLU   4           H        GLU   4   6.273  -3.831  11.102
  744    HA   GLU   4           HA       GLU   4   4.566  -5.448   9.523
  745   1HB   GLU   4          1HB       GLU   4   5.769  -6.249  12.186
  746   2HB   GLU   4          2HB       GLU   4   5.344  -7.309  10.842
  747   1HG   GLU   4          1HG       GLU   4   7.014  -5.920   9.449
  748   2HG   GLU   4          2HG       GLU   4   7.592  -5.295  10.994
  749    H    LYS   5           H        LYS   5   4.308  -4.495  12.933
  750    HA   LYS   5           HA       LYS   5   2.027  -5.828  13.774
  751   1HB   LYS   5          1HB       LYS   5   3.432  -4.163  15.072
  752   2HB   LYS   5          2HB       LYS   5   2.530  -2.885  14.266
  753   1HG   LYS   5          1HG       LYS   5   1.276  -3.132  16.219
  754   2HG   LYS   5          2HG       LYS   5   0.414  -4.219  15.133
  755   1HD   LYS   5          1HD       LYS   5   1.582  -6.145  16.049
  756   2HD   LYS   5          2HD       LYS   5   2.615  -5.104  17.028
  757   1HE   LYS   5          1HE       LYS   5   0.786  -6.046  18.386
  758   2HE   LYS   5          2HE       LYS   5   0.637  -4.293  18.260
  759   1HZ   LYS   5          1HZ       LYS   5  -0.780  -6.215  16.500
  760   2HZ   LYS   5          2HZ       LYS   5  -1.466  -5.511  17.885
  761   3HZ   LYS   5          3HZ       LYS   5  -1.012  -4.534  16.576
  762    H    ALA   6           H        ALA   6   2.198  -2.857  11.852
  763    HA   ALA   6           HA       ALA   6  -0.712  -2.631  11.600
  764   1HB   ALA   6          1HB       ALA   6   1.686  -1.088  10.689
  765   2HB   ALA   6          2HB       ALA   6   0.194  -0.871   9.778
  766   3HB   ALA   6          3HB       ALA   6   0.236  -0.510  11.504
  767    H    MET   7           H        MET   7   1.871  -4.058   9.662
  768    HA   MET   7           HA       MET   7   0.453  -4.162   7.195
  769   1HB   MET   7          1HB       MET   7   2.903  -4.938   7.839
  770   2HB   MET   7          2HB       MET   7   2.130  -6.501   8.104
  771   1HG   MET   7          1HG       MET   7   2.733  -6.644   5.848
  772   2HG   MET   7          2HG       MET   7   1.072  -6.063   5.729
  773   1HE   MET   7          1HE       MET   7   1.059  -4.897   3.515
  774   2HE   MET   7          2HE       MET   7   0.345  -3.889   4.772
  775   3HE   MET   7          3HE       MET   7   1.390  -3.166   3.540
  776    H    VAL   8           H        VAL   8   0.493  -6.459   9.926
  777    HA   VAL   8           HA       VAL   8  -1.410  -8.291   8.824
  778    HB   VAL   8           HB       VAL   8  -1.108  -7.723  11.778
  779   1HG1  VAL   8          1HG1      VAL   8  -2.798  -9.384  11.046
  780   2HG1  VAL   8          2HG1      VAL   8  -1.543 -10.263  10.172
  781   3HG1  VAL   8          3HG1      VAL   8  -1.481 -10.153  11.931
  782   1HG2  VAL   8          1HG2      VAL   8   0.780  -9.178   9.903
  783   2HG2  VAL   8          2HG2      VAL   8   1.157  -7.803  10.940
  784   3HG2  VAL   8          3HG2      VAL   8   0.811  -9.377  11.656
  785    H    ALA   9           H        ALA   9  -1.786  -5.310  10.715
  786    HA   ALA   9           HA       ALA   9  -4.545  -5.542  11.329
  787   1HB   ALA   9          1HB       ALA   9  -2.951  -3.749  12.141
  788   2HB   ALA   9          2HB       ALA   9  -3.123  -2.982  10.563
  789   3HB   ALA   9          3HB       ALA   9  -4.526  -3.153  11.617
  790    H    LEU  10           H        LEU  10  -2.966  -4.109   8.457
  791    HA   LEU  10           HA       LEU  10  -5.194  -3.205   7.067
  792   1HB   LEU  10          1HB       LEU  10  -2.567  -4.357   6.268
  793   2HB   LEU  10          2HB       LEU  10  -3.780  -4.310   4.998
  794    HG   LEU  10           HG       LEU  10  -2.278  -2.270   5.148
  795   1HD1  LEU  10          1HD1      LEU  10  -4.743  -2.380   4.225
  796   2HD1  LEU  10          2HD1      LEU  10  -5.117  -1.399   5.640
  797   3HD1  LEU  10          3HD1      LEU  10  -3.959  -0.820   4.447
  798   1HD2  LEU  10          1HD2      LEU  10  -2.560  -2.360   7.794
  799   2HD2  LEU  10          2HD2      LEU  10  -2.319  -0.830   6.961
  800   3HD2  LEU  10          3HD2      LEU  10  -3.937  -1.311   7.461
  801    H    ILE  11           H        ILE  11  -3.940  -6.549   7.178
  802    HA   ILE  11           HA       ILE  11  -5.969  -7.654   5.477
  803    HB   ILE  11           HB       ILE  11  -4.279  -8.948   7.641
  804   1HG1  ILE  11          1HG1      ILE  11  -4.032  -9.042   4.618
  805   2HG1  ILE  11          2HG1      ILE  11  -3.134  -7.909   5.629
  806   1HG2  ILE  11          1HG2      ILE  11  -6.156 -10.103   5.564
  807   2HG2  ILE  11          2HG2      ILE  11  -4.885 -11.059   6.327
  808   3HG2  ILE  11          3HG2      ILE  11  -6.179 -10.368   7.307
  809   1HD1  ILE  11          1HD1      ILE  11  -2.167  -9.820   6.880
  810   2HD1  ILE  11          2HD1      ILE  11  -3.027 -10.933   5.816
  811   3HD1  ILE  11          3HD1      ILE  11  -1.764  -9.889   5.164
  812    H    ASP  12           H        ASP  12  -5.674  -7.305   9.004
  813    HA   ASP  12           HA       ASP  12  -7.951  -8.645   9.910
  814   1HB   ASP  12          1HB       ASP  12  -6.952  -5.974  10.913
  815   2HB   ASP  12          2HB       ASP  12  -7.971  -7.110  11.786
  816    H    VAL  13           H        VAL  13  -7.730  -5.223   8.813
  817    HA   VAL  13           HA       VAL  13 -10.626  -4.887   9.010
  818    HB   VAL  13           HB       VAL  13  -8.508  -3.134   7.713
  819   1HG1  VAL  13          1HG1      VAL  13 -11.432  -2.683   8.377
  820   2HG1  VAL  13          2HG1      VAL  13 -10.312  -1.370   8.020
  821   3HG1  VAL  13          3HG1      VAL  13 -10.667  -2.584   6.792
  822   1HG2  VAL  13          1HG2      VAL  13  -8.300  -3.538  10.201
  823   2HG2  VAL  13          2HG2      VAL  13  -8.575  -1.853   9.763
  824   3HG2  VAL  13          3HG2      VAL  13  -9.903  -2.828  10.391
  825    H    PHE  14           H        PHE  14  -8.394  -5.222   6.225
  826    HA   PHE  14           HA       PHE  14 -10.307  -4.875   4.223
  827   1HB   PHE  14          1HB       PHE  14  -7.902  -5.272   3.759
  828   2HB   PHE  14          2HB       PHE  14  -8.103  -6.964   4.219
  829    HD1  PHE  14           HD1      PHE  14  -9.560  -8.471   2.868
  830    HD2  PHE  14           HD2      PHE  14  -8.677  -4.452   1.633
  831    HE1  PHE  14           HE1      PHE  14 -10.345  -9.003   0.576
  832    HE2  PHE  14           HE2      PHE  14  -9.464  -4.982  -0.658
  833    HZ   PHE  14           HZ       PHE  14 -10.300  -7.257  -1.187
  834    H    HIS  15           H        HIS  15  -9.771  -7.658   6.314
  835    HA   HIS  15           HA       HIS  15 -11.661  -9.361   4.876
  836   1HB   HIS  15          1HB       HIS  15  -9.664 -10.163   6.253
  837   2HB   HIS  15          2HB       HIS  15 -10.617  -9.772   7.684
  838    HD1  HIS  15           HD1      HIS  15 -11.105 -11.768   4.457
  839    HD2  HIS  15           HD2      HIS  15 -12.196 -11.887   8.481
  840    HE1  HIS  15           HE1      HIS  15 -12.426 -13.902   4.778
  841    H    GLN  16           H        GLN  16 -11.771  -7.181   7.633
  842    HA   GLN  16           HA       GLN  16 -14.128  -8.059   8.887
  843   1HB   GLN  16          1HB       GLN  16 -12.578  -6.144   9.597
  844   2HB   GLN  16          2HB       GLN  16 -13.487  -5.134   8.470
  845   1HG   GLN  16          1HG       GLN  16 -15.589  -5.774   9.651
  846   2HG   GLN  16          2HG       GLN  16 -14.622  -6.667  10.826
  847   1HE2  GLN  16          2HE2      GLN  16 -14.074  -5.476  12.649
  848   2HE2  GLN  16          1HE2      GLN  16 -13.957  -3.785  12.714
  849    H    TYR  17           H        TYR  17 -13.827  -5.845   6.091
  850    HA   TYR  17           HA       TYR  17 -16.702  -5.552   5.831
  851   1HB   TYR  17          1HB       TYR  17 -14.366  -4.930   4.007
  852   2HB   TYR  17          2HB       TYR  17 -16.040  -4.655   3.518
  853    HD1  TYR  17           HD1      TYR  17 -13.488  -3.792   6.089
  854    HD2  TYR  17           HD2      TYR  17 -17.267  -2.774   4.318
  855    HE1  TYR  17           HE1      TYR  17 -13.503  -1.655   7.348
  856    HE2  TYR  17           HE2      TYR  17 -17.282  -0.638   5.579
  857    HH   TYR  17           HH       TYR  17 -15.585   0.887   6.629
  858    H    SER  18           H        SER  18 -14.220  -7.586   4.320
  859    HA   SER  18           HA       SER  18 -16.333  -9.026   2.780
  860   1HB   SER  18          1HB       SER  18 -13.342  -9.456   2.652
  861   2HB   SER  18          2HB       SER  18 -14.558  -9.949   1.476
  862    HG   SER  18           HG       SER  18 -14.697  -7.299   1.986
  863    H    GLY  19           H        GLY  19 -16.753  -9.646   5.380
  864   1HA   GLY  19          1HA       GLY  19 -15.363 -12.273   5.810
  865   2HA   GLY  19          2HA       GLY  19 -15.960 -11.258   7.128
  866    H    ARG  20           H        ARG  20 -18.206 -10.684   4.967
  867    HA   ARG  20           HA       ARG  20 -20.230 -12.451   6.100
  868   1HB   ARG  20          1HB       ARG  20 -20.548 -10.122   5.003
  869   2HB   ARG  20          2HB       ARG  20 -20.429 -10.983   3.468
  870   1HG   ARG  20          1HG       ARG  20 -22.272 -12.496   4.228
  871   2HG   ARG  20          2HG       ARG  20 -22.440 -11.502   5.676
  872   1HD   ARG  20          1HD       ARG  20 -22.941  -9.538   4.297
  873   2HD   ARG  20          2HD       ARG  20 -22.724 -10.493   2.832
  874    HE   ARG  20           HE       ARG  20 -24.699 -11.731   4.507
  875   1HH1  ARG  20          1HH1      ARG  20 -24.092  -9.650   1.884
  876   2HH1  ARG  20          2HH1      ARG  20 -25.748  -9.190   1.664
  877   1HH2  ARG  20          1HH2      ARG  20 -26.868 -10.885   4.476
  878   2HH2  ARG  20          2HH2      ARG  20 -27.320  -9.891   3.132
  879    H    GLU  21           H        GLU  21 -18.160 -12.663   3.219
  880    HA   GLU  21           HA       GLU  21 -19.039 -15.491   3.048
  881   1HB   GLU  21          1HB       GLU  21 -19.169 -13.589   0.683
  882   2HB   GLU  21          2HB       GLU  21 -19.415 -15.334   0.599
  883   1HG   GLU  21          1HG       GLU  21 -21.296 -15.066   2.260
  884   2HG   GLU  21          2HG       GLU  21 -21.116 -13.320   2.091
  885    H    GLY  22           H        GLY  22 -16.926 -12.973   1.639
  886   1HA   GLY  22          1HA       GLY  22 -14.716 -13.153   0.854
  887   2HA   GLY  22          2HA       GLY  22 -14.502 -14.278   2.184
  888    H    ASP  23           H        ASP  23 -16.955 -15.353   0.112
  889    HA   ASP  23           HA       ASP  23 -15.749 -17.775  -0.589
  890   1HB   ASP  23          1HB       ASP  23 -17.722 -16.136  -2.213
  891   2HB   ASP  23          2HB       ASP  23 -17.320 -17.820  -2.550
  892    H    LYS  24           H        LYS  24 -16.018 -14.989  -2.835
  893    HA   LYS  24           HA       LYS  24 -13.673 -16.009  -4.335
  894   1HB   LYS  24          1HB       LYS  24 -15.282 -13.479  -4.823
  895   2HB   LYS  24          2HB       LYS  24 -14.187 -14.279  -5.950
  896   1HG   LYS  24          1HG       LYS  24 -15.689 -16.309  -5.839
  897   2HG   LYS  24          2HG       LYS  24 -16.827 -15.339  -4.906
  898   1HD   LYS  24          1HD       LYS  24 -17.664 -15.015  -7.059
  899   2HD   LYS  24          2HD       LYS  24 -16.574 -13.639  -6.929
  900   1HE   LYS  24          1HE       LYS  24 -14.804 -15.377  -7.911
  901   2HE   LYS  24          2HE       LYS  24 -16.260 -16.164  -8.518
  902   1HZ   LYS  24          1HZ       LYS  24 -15.645 -13.288  -8.913
  903   2HZ   LYS  24          2HZ       LYS  24 -15.282 -14.498 -10.049
  904   3HZ   LYS  24          3HZ       LYS  24 -16.896 -14.181  -9.638
  905    H    HIS  25           H        HIS  25 -12.037 -14.167  -4.916
  906    HA   HIS  25           HA       HIS  25 -11.446 -12.530  -2.465
  907   1HB   HIS  25          1HB       HIS  25  -9.071 -12.825  -2.970
  908   2HB   HIS  25          2HB       HIS  25  -9.834 -14.407  -2.825
  909    HD1  HIS  25           HD1      HIS  25 -10.882 -15.174  -5.389
  910    HD2  HIS  25           HD2      HIS  25  -7.475 -12.777  -5.208
  911    HE1  HIS  25           HE1      HIS  25  -9.700 -15.440  -7.614
  912    H    LYS  26           H        LYS  26 -13.112 -11.502  -4.321
  913    HA   LYS  26           HA       LYS  26 -11.421  -9.513  -5.776
  914   1HB   LYS  26          1HB       LYS  26 -13.941 -10.889  -6.737
  915   2HB   LYS  26          2HB       LYS  26 -13.222  -9.486  -7.529
  916   1HG   LYS  26          1HG       LYS  26 -11.244 -10.679  -8.088
  917   2HG   LYS  26          2HG       LYS  26 -11.631 -11.995  -6.980
  918   1HD   LYS  26          1HD       LYS  26 -13.501 -12.687  -8.361
  919   2HD   LYS  26          2HD       LYS  26 -13.295 -11.286  -9.412
  920   1HE   LYS  26          1HE       LYS  26 -12.301 -13.273 -10.451
  921   2HE   LYS  26          2HE       LYS  26 -11.042 -12.107 -10.042
  922   1HZ   LYS  26          1HZ       LYS  26 -11.761 -14.143  -8.062
  923   2HZ   LYS  26          2HZ       LYS  26 -10.817 -14.614  -9.389
  924   3HZ   LYS  26          3HZ       LYS  26 -10.265 -13.391  -8.346
  925    H    LEU  27           H        LEU  27 -12.265  -7.370  -5.753
  926    HA   LEU  27           HA       LEU  27 -14.699  -6.936  -4.038
  927   1HB   LEU  27          1HB       LEU  27 -12.038  -6.128  -3.518
  928   2HB   LEU  27          2HB       LEU  27 -12.833  -4.665  -4.079
  929    HG   LEU  27           HG       LEU  27 -13.960  -6.451  -1.896
  930   1HD1  LEU  27          1HD1      LEU  27 -11.744  -5.393  -1.313
  931   2HD1  LEU  27          2HD1      LEU  27 -12.494  -3.820  -1.579
  932   3HD1  LEU  27          3HD1      LEU  27 -13.087  -4.874  -0.295
  933   1HD2  LEU  27          1HD2      LEU  27 -15.500  -4.911  -3.228
  934   2HD2  LEU  27          2HD2      LEU  27 -15.472  -4.631  -1.488
  935   3HD2  LEU  27          3HD2      LEU  27 -14.577  -3.563  -2.569
  936    H    LYS  28           H        LYS  28 -16.211  -5.470  -4.868
  937    HA   LYS  28           HA       LYS  28 -15.847  -4.763  -7.693
  938   1HB   LYS  28          1HB       LYS  28 -18.178  -4.326  -5.796
  939   2HB   LYS  28          2HB       LYS  28 -18.206  -3.938  -7.517
  940   1HG   LYS  28          1HG       LYS  28 -18.018  -6.214  -8.152
  941   2HG   LYS  28          2HG       LYS  28 -17.493  -6.707  -6.542
  942   1HD   LYS  28          1HD       LYS  28 -19.830  -7.352  -6.874
  943   2HD   LYS  28          2HD       LYS  28 -19.732  -6.086  -5.650
  944   1HE   LYS  28          1HE       LYS  28 -20.470  -4.410  -7.179
  945   2HE   LYS  28          2HE       LYS  28 -20.230  -5.471  -8.567
  946   1HZ   LYS  28          1HZ       LYS  28 -21.922  -6.933  -7.160
  947   2HZ   LYS  28          2HZ       LYS  28 -22.410  -5.391  -6.639
  948   3HZ   LYS  28          3HZ       LYS  28 -22.435  -5.779  -8.292
  949    H    LYS  29           H        LYS  29 -15.879  -2.540  -8.476
  950    HA   LYS  29           HA       LYS  29 -14.494  -0.626  -6.918
  951   1HB   LYS  29          1HB       LYS  29 -15.019   0.939  -8.668
  952   2HB   LYS  29          2HB       LYS  29 -14.810  -0.635  -9.436
  953   1HG   LYS  29          1HG       LYS  29 -17.372  -0.900  -9.149
  954   2HG   LYS  29          2HG       LYS  29 -17.384   0.840  -8.854
  955   1HD   LYS  29          1HD       LYS  29 -16.017   0.995 -11.066
  956   2HD   LYS  29          2HD       LYS  29 -16.595  -0.645 -11.356
  957   1HE   LYS  29          1HE       LYS  29 -18.265   1.851 -10.973
  958   2HE   LYS  29          2HE       LYS  29 -18.166   0.835 -12.411
  959   1HZ   LYS  29          1HZ       LYS  29 -19.226  -0.007  -9.769
  960   2HZ   LYS  29          2HZ       LYS  29 -20.160   0.367 -11.134
  961   3HZ   LYS  29          3HZ       LYS  29 -19.130  -0.984 -11.156
  962    H    SER  30           H        SER  30 -17.964  -1.060  -7.468
  963    HA   SER  30           HA       SER  30 -18.939   1.251  -6.182
  964   1HB   SER  30          1HB       SER  30 -20.197  -1.501  -6.217
  965   2HB   SER  30          2HB       SER  30 -21.035   0.018  -5.916
  966    HG   SER  30           HG       SER  30 -19.698  -0.804  -8.283
  967    H    GLU  31           H        GLU  31 -18.051  -1.899  -4.770
  968    HA   GLU  31           HA       GLU  31 -18.956  -1.029  -2.138
  969   1HB   GLU  31          1HB       GLU  31 -17.324  -3.459  -2.964
  970   2HB   GLU  31          2HB       GLU  31 -17.921  -3.177  -1.328
  971   1HG   GLU  31          1HG       GLU  31 -20.246  -3.075  -2.239
  972   2HG   GLU  31          2HG       GLU  31 -19.605  -3.495  -3.829
  973    H    LEU  32           H        LEU  32 -15.925  -1.262  -3.895
  974    HA   LEU  32           HA       LEU  32 -14.141  -0.719  -1.724
  975   1HB   LEU  32          1HB       LEU  32 -13.224  -1.471  -3.841
  976   2HB   LEU  32          2HB       LEU  32 -13.970  -0.128  -4.698
  977    HG   LEU  32           HG       LEU  32 -12.511   1.468  -3.565
  978   1HD1  LEU  32          1HD1      LEU  32 -11.656  -0.987  -2.024
  979   2HD1  LEU  32          2HD1      LEU  32 -10.620   0.436  -2.137
  980   3HD1  LEU  32          3HD1      LEU  32 -12.213   0.563  -1.394
  981   1HD2  LEU  32          1HD2      LEU  32 -10.991  -0.932  -4.630
  982   2HD2  LEU  32          2HD2      LEU  32 -11.651   0.386  -5.598
  983   3HD2  LEU  32          3HD2      LEU  32 -10.336   0.697  -4.466
  984    H    LYS  33           H        LYS  33 -15.877   1.495  -3.961
  985    HA   LYS  33           HA       LYS  33 -14.766   3.875  -3.008
  986   1HB   LYS  33          1HB       LYS  33 -16.340   3.771  -4.919
  987   2HB   LYS  33          2HB       LYS  33 -17.661   3.410  -3.806
  988   1HG   LYS  33          1HG       LYS  33 -17.349   5.567  -2.688
  989   2HG   LYS  33          2HG       LYS  33 -15.963   5.925  -3.719
  990   1HD   LYS  33          1HD       LYS  33 -17.393   5.905  -5.703
  991   2HD   LYS  33          2HD       LYS  33 -18.785   5.449  -4.721
  992   1HE   LYS  33          1HE       LYS  33 -17.193   8.007  -4.387
  993   2HE   LYS  33          2HE       LYS  33 -18.750   7.886  -5.205
  994   1HZ   LYS  33          1HZ       LYS  33 -19.539   6.833  -3.035
  995   2HZ   LYS  33          2HZ       LYS  33 -18.136   7.491  -2.346
  996   3HZ   LYS  33          3HZ       LYS  33 -19.292   8.514  -3.055
  997    H    GLU  34           H        GLU  34 -17.801   2.345  -1.870
  998    HA   GLU  34           HA       GLU  34 -18.331   4.023   0.304
  999   1HB   GLU  34          1HB       GLU  34 -19.716   2.033  -0.476
 1000   2HB   GLU  34          2HB       GLU  34 -18.602   1.003   0.420
 1001   1HG   GLU  34          1HG       GLU  34 -20.032   3.327   1.726
 1002   2HG   GLU  34          2HG       GLU  34 -20.741   1.715   1.648
 1003    H    LEU  35           H        LEU  35 -15.972   1.394   0.089
 1004    HA   LEU  35           HA       LEU  35 -15.222   1.456   2.880
 1005   1HB   LEU  35          1HB       LEU  35 -14.778  -0.424   1.221
 1006   2HB   LEU  35          2HB       LEU  35 -13.505   0.579   0.541
 1007    HG   LEU  35           HG       LEU  35 -13.438   0.169   3.518
 1008   1HD1  LEU  35          1HD1      LEU  35 -13.966  -2.093   2.696
 1009   2HD1  LEU  35          2HD1      LEU  35 -12.623  -1.994   1.557
 1010   3HD1  LEU  35          3HD1      LEU  35 -12.309  -2.004   3.292
 1011   1HD2  LEU  35          1HD2      LEU  35 -11.351   0.218   1.310
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.690   1.504   2.467
 1013   3HD2  LEU  35          3HD2      LEU  35 -10.984  -0.014   3.017
 1014    H    ILE  36           H        ILE  36 -14.064   3.222   0.012
 1015    HA   ILE  36           HA       ILE  36 -11.752   4.417   1.206
 1016    HB   ILE  36           HB       ILE  36 -13.632   5.423  -0.944
 1017   1HG1  ILE  36          1HG1      ILE  36 -10.917   4.068  -1.075
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.454   3.266  -1.382
 1019   1HG2  ILE  36          1HG2      ILE  36 -10.897   6.396  -0.052
 1020   2HG2  ILE  36          2HG2      ILE  36 -11.660   6.874  -1.564
 1021   3HG2  ILE  36          3HG2      ILE  36 -12.398   7.318  -0.031
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.817   5.165  -3.143
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.070   5.378  -3.019
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.735   3.831  -3.541
 1025    H    ASN  37           H        ASN  37 -15.191   5.296   1.270
 1026    HA   ASN  37           HA       ASN  37 -14.841   7.898   2.379
 1027   1HB   ASN  37          1HB       ASN  37 -16.929   7.125   1.311
 1028   2HB   ASN  37          2HB       ASN  37 -17.211   6.038   2.671
 1029   1HD2  ASN  37          2HD2      ASN  37 -16.241   9.510   2.361
 1030   2HD2  ASN  37          1HD2      ASN  37 -17.383  10.075   3.483
 1031    H    ASN  38           H        ASN  38 -15.629   4.806   4.017
 1032    HA   ASN  38           HA       ASN  38 -15.432   6.109   6.641
 1033   1HB   ASN  38          1HB       ASN  38 -17.110   4.318   6.118
 1034   2HB   ASN  38          2HB       ASN  38 -15.778   3.168   6.004
 1035   1HD2  ASN  38          2HD2      ASN  38 -16.492   1.962   7.896
 1036   2HD2  ASN  38          1HD2      ASN  38 -16.356   2.605   9.461
 1037    H    GLU  39           H        GLU  39 -13.039   5.188   4.602
 1038    HA   GLU  39           HA       GLU  39 -11.283   4.263   6.869
 1039   1HB   GLU  39          1HB       GLU  39 -11.207   3.425   3.962
 1040   2HB   GLU  39          2HB       GLU  39 -10.009   2.973   5.175
 1041   1HG   GLU  39          1HG       GLU  39 -12.972   2.388   5.435
 1042   2HG   GLU  39          2HG       GLU  39 -11.797   1.234   4.809
 1043    H    LEU  40           H        LEU  40 -11.596   6.361   4.057
 1044    HA   LEU  40           HA       LEU  40  -8.891   7.511   4.708
 1045   1HB   LEU  40          1HB       LEU  40 -10.350   7.137   2.098
 1046   2HB   LEU  40          2HB       LEU  40  -9.175   8.442   2.256
 1047    HG   LEU  40           HG       LEU  40  -8.401   5.658   3.128
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.593   6.670   0.287
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.461   5.399   0.748
 1050   3HD1  LEU  40          3HD1      LEU  40  -9.195   5.151   0.950
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.011   7.856   3.418
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.197   6.428   2.785
 1053   3HD2  LEU  40          3HD2      LEU  40  -6.710   7.710   1.688
 1054    H    SER  41           H        SER  41 -11.689   8.072   5.756
 1055    HA   SER  41           HA       SER  41 -12.440  10.684   4.762
 1056   1HB   SER  41          1HB       SER  41 -14.232   9.693   5.850
 1057   2HB   SER  41          2HB       SER  41 -13.206   8.944   7.069
 1058    HG   SER  41           HG       SER  41 -13.917  11.685   6.846
 1059    H    HIS  42           H        HIS  42 -10.109   9.532   7.084
 1060    HA   HIS  42           HA       HIS  42  -9.862  12.012   8.560
 1061   1HB   HIS  42          1HB       HIS  42  -9.122   9.865   9.505
 1062   2HB   HIS  42          2HB       HIS  42  -7.912   9.712   8.231
 1063    HD1  HIS  42           HD1      HIS  42  -7.923  13.167   8.907
 1064    HD2  HIS  42           HD2      HIS  42  -6.412   9.877  10.974
 1065    HE1  HIS  42           HE1      HIS  42  -6.176  14.066  10.506
 1066    H    PHE  43           H        PHE  43  -7.888  10.509   5.974
 1067    HA   PHE  43           HA       PHE  43  -6.101  12.755   5.752
 1068   1HB   PHE  43          1HB       PHE  43  -6.774  10.481   3.872
 1069   2HB   PHE  43          2HB       PHE  43  -5.553  11.699   3.500
 1070    HD1  PHE  43           HD1      PHE  43  -6.517   9.060   5.941
 1071    HD2  PHE  43           HD2      PHE  43  -3.397  11.655   4.532
 1072    HE1  PHE  43           HE1      PHE  43  -4.870   7.840   7.337
 1073    HE2  PHE  43           HE2      PHE  43  -1.751  10.433   5.926
 1074    HZ   PHE  43           HZ       PHE  43  -2.488   8.527   7.330
 1075    H    LEU  44           H        LEU  44  -9.305  12.193   4.620
 1076    HA   LEU  44           HA       LEU  44  -9.452  13.667   2.261
 1077   1HB   LEU  44          1HB       LEU  44 -11.290  12.496   3.868
 1078   2HB   LEU  44          2HB       LEU  44 -11.613  14.174   4.273
 1079    HG   LEU  44           HG       LEU  44 -13.066  13.526   2.447
 1080   1HD1  LEU  44          1HD1      LEU  44 -11.869  15.800   2.456
 1081   2HD1  LEU  44          2HD1      LEU  44 -10.871  15.148   1.156
 1082   3HD1  LEU  44          3HD1      LEU  44 -12.615  15.292   0.943
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.200  11.736   1.673
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.437  12.338   0.575
 1085   3HD2  LEU  44          3HD2      LEU  44 -10.816  13.022   0.529
 1086    H    GLU  45           H        GLU  45  -8.875  14.831   5.497
 1087    HA   GLU  45           HA       GLU  45  -9.472  17.613   4.867
 1088   1HB   GLU  45          1HB       GLU  45  -9.580  16.612   7.185
 1089   2HB   GLU  45          2HB       GLU  45  -7.818  16.545   7.166
 1090   1HG   GLU  45          1HG       GLU  45  -7.813  19.023   6.679
 1091   2HG   GLU  45          2HG       GLU  45  -9.555  19.016   6.955
 1092    H    GLU  46           H        GLU  46  -6.549  15.617   5.072
 1093    HA   GLU  46           HA       GLU  46  -4.843  17.923   4.354
 1094   1HB   GLU  46          1HB       GLU  46  -4.153  15.004   4.801
 1095   2HB   GLU  46          2HB       GLU  46  -2.990  16.313   4.585
 1096   1HG   GLU  46          1HG       GLU  46  -3.901  17.442   6.593
 1097   2HG   GLU  46          2HG       GLU  46  -5.030  16.107   6.821
 1098    H    ILE  47           H        ILE  47  -6.458  17.744   2.271
 1099    HA   ILE  47           HA       ILE  47  -4.964  16.197   0.162
 1100    HB   ILE  47           HB       ILE  47  -7.850  17.133   0.098
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.637  15.372   1.758
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.391  14.698   0.317
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.268  15.304  -1.730
 1104   2HG2  ILE  47          2HG2      ILE  47  -7.985  15.669  -1.888
 1105   3HG2  ILE  47          3HG2      ILE  47  -6.789  16.945  -2.111
 1106   1HD1  ILE  47          1HD1      ILE  47  -5.941  14.055  -0.357
 1107   2HD1  ILE  47          2HD1      ILE  47  -5.595  14.288   1.355
 1108   3HD1  ILE  47          3HD1      ILE  47  -6.777  13.084   0.852
 1109    H    LYS  48           H        LYS  48  -3.569  17.752  -0.658
 1110    HA   LYS  48           HA       LYS  48  -4.476  20.528  -0.923
 1111   1HB   LYS  48          1HB       LYS  48  -1.902  19.110  -1.661
 1112   2HB   LYS  48          2HB       LYS  48  -2.184  20.813  -2.019
 1113   1HG   LYS  48          1HG       LYS  48  -2.410  21.359   0.301
 1114   2HG   LYS  48          2HG       LYS  48  -2.487  19.658   0.761
 1115   1HD   LYS  48          1HD       LYS  48  -0.152  19.376  -0.120
 1116   2HD   LYS  48          2HD       LYS  48  -0.089  21.120  -0.379
 1117   1HE   LYS  48          1HE       LYS  48  -0.522  19.717   2.274
 1118   2HE   LYS  48          2HE       LYS  48   0.930  20.587   1.776
 1119   1HZ   LYS  48          1HZ       LYS  48  -0.804  22.493   1.389
 1120   2HZ   LYS  48          2HZ       LYS  48  -1.694  21.632   2.548
 1121   3HZ   LYS  48          3HZ       LYS  48  -0.142  22.210   2.928
 1122    H    GLU  49           H        GLU  49  -3.422  17.942  -3.171
 1123    HA   GLU  49           HA       GLU  49  -4.428  19.465  -5.477
 1124   1HB   GLU  49          1HB       GLU  49  -3.225  16.695  -5.200
 1125   2HB   GLU  49          2HB       GLU  49  -3.759  17.373  -6.737
 1126   1HG   GLU  49          1HG       GLU  49  -1.407  17.821  -6.577
 1127   2HG   GLU  49          2HG       GLU  49  -2.231  19.349  -6.272
 1128    H    GLN  50           H        GLN  50  -6.680  19.565  -5.478
 1129    HA   GLN  50           HA       GLN  50  -8.285  17.274  -4.626
 1130   1HB   GLN  50          1HB       GLN  50  -9.071  19.871  -5.987
 1131   2HB   GLN  50          2HB       GLN  50 -10.202  18.694  -5.318
 1132   1HG   GLN  50          1HG       GLN  50  -9.045  18.968  -3.093
 1133   2HG   GLN  50          2HG       GLN  50  -8.124  20.295  -3.803
 1134   1HE2  GLN  50          2HE2      GLN  50  -9.247  21.719  -2.177
 1135   2HE2  GLN  50          1HE2      GLN  50 -10.827  22.252  -2.497
 1136    H    GLU  51           H        GLU  51  -6.910  18.424  -7.594
 1137    HA   GLU  51           HA       GLU  51  -8.781  17.053  -9.348
 1138   1HB   GLU  51          1HB       GLU  51  -5.968  18.075  -9.876
 1139   2HB   GLU  51          2HB       GLU  51  -7.083  17.503 -11.117
 1140   1HG   GLU  51          1HG       GLU  51  -7.672  19.797  -9.225
 1141   2HG   GLU  51          2HG       GLU  51  -7.075  19.997 -10.872
 1142    H    VAL  52           H        VAL  52  -6.033  16.001  -7.497
 1143    HA   VAL  52           HA       VAL  52  -5.528  13.632  -9.152
 1144    HB   VAL  52           HB       VAL  52  -4.780  14.329  -6.291
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.153  11.917  -8.007
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.164  12.372  -6.620
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.859  11.942  -6.392
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.738  15.595  -8.260
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.612  14.794  -7.164
 1150   3HG2  VAL  52          3HG2      VAL  52  -2.999  14.061  -8.720
 1151    H    VAL  53           H        VAL  53  -7.197  14.247  -6.017
 1152    HA   VAL  53           HA       VAL  53  -8.156  11.574  -5.743
 1153    HB   VAL  53           HB       VAL  53  -9.248  14.215  -4.724
 1154   1HG1  VAL  53          1HG1      VAL  53 -10.124  11.367  -4.195
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.474  12.687  -3.080
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.117  12.725  -4.721
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.584  11.993  -3.505
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.089  13.663  -3.787
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.307  13.298  -2.565
 1160    H    ASP  54           H        ASP  54  -9.367  14.365  -7.524
 1161    HA   ASP  54           HA       ASP  54 -11.976  13.405  -8.095
 1162   1HB   ASP  54          1HB       ASP  54 -10.148  15.123  -9.801
 1163   2HB   ASP  54          2HB       ASP  54 -11.878  14.915 -10.071
 1164    H    LYS  55           H        LYS  55  -8.914  12.986  -9.900
 1165    HA   LYS  55           HA       LYS  55 -10.112  11.382 -11.967
 1166   1HB   LYS  55          1HB       LYS  55  -7.955  12.525 -12.310
 1167   2HB   LYS  55          2HB       LYS  55  -7.220  11.526 -11.055
 1168   1HG   LYS  55          1HG       LYS  55  -7.541   9.523 -12.356
 1169   2HG   LYS  55          2HG       LYS  55  -8.527  10.384 -13.538
 1170   1HD   LYS  55          1HD       LYS  55  -6.641  11.662 -14.304
 1171   2HD   LYS  55          2HD       LYS  55  -5.637  11.088 -12.971
 1172   1HE   LYS  55          1HE       LYS  55  -6.851   9.238 -15.036
 1173   2HE   LYS  55          2HE       LYS  55  -5.234   9.925 -15.192
 1174   1HZ   LYS  55          1HZ       LYS  55  -5.044   8.995 -12.752
 1175   2HZ   LYS  55          2HZ       LYS  55  -6.234   7.924 -13.310
 1176   3HZ   LYS  55          3HZ       LYS  55  -4.735   8.014 -14.104
 1177    H    VAL  56           H        VAL  56  -8.923  10.601  -8.762
 1178    HA   VAL  56           HA       VAL  56  -8.620   7.748  -9.140
 1179    HB   VAL  56           HB       VAL  56  -9.364   9.408  -6.713
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.733   6.468  -7.043
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.590   7.299  -5.497
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.158   7.188  -6.295
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.081   9.730  -7.780
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.043   9.174  -6.107
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.756   8.035  -7.422
 1186    H    MET  57           H        MET  57 -11.325   9.662  -7.773
 1187    HA   MET  57           HA       MET  57 -13.168   7.552  -7.595
 1188   1HB   MET  57          1HB       MET  57 -13.626  10.491  -8.158
 1189   2HB   MET  57          2HB       MET  57 -14.915   9.354  -7.759
 1190   1HG   MET  57          1HG       MET  57 -12.485   9.803  -6.007
 1191   2HG   MET  57          2HG       MET  57 -14.018  10.645  -5.779
 1192   1HE   MET  57          1HE       MET  57 -14.217   9.923  -3.452
 1193   2HE   MET  57          2HE       MET  57 -14.267   8.265  -2.837
 1194   3HE   MET  57          3HE       MET  57 -12.753   8.944  -3.427
 1195    H    GLU  58           H        GLU  58 -12.082   9.277 -10.439
 1196    HA   GLU  58           HA       GLU  58 -14.297   8.206 -12.086
 1197   1HB   GLU  58          1HB       GLU  58 -11.851   9.868 -12.789
 1198   2HB   GLU  58          2HB       GLU  58 -13.033   9.312 -13.975
 1199   1HG   GLU  58          1HG       GLU  58 -14.804  10.549 -12.883
 1200   2HG   GLU  58          2HG       GLU  58 -13.740  10.978 -11.544
 1201    H    THR  59           H        THR  59 -10.878   7.533 -11.473
 1202    HA   THR  59           HA       THR  59 -10.712   5.568 -13.599
 1203    HB   THR  59           HB       THR  59  -9.050   5.380 -11.090
 1204    HG1  THR  59           HG1      THR  59  -9.096   7.441 -12.986
 1205   1HG2  THR  59          1HG2      THR  59  -8.794   3.794 -13.035
 1206   2HG2  THR  59          2HG2      THR  59  -8.307   5.173 -14.019
 1207   3HG2  THR  59          3HG2      THR  59  -7.325   4.686 -12.639
 1208    H    LEU  60           H        LEU  60 -11.395   5.296 -10.069
 1209    HA   LEU  60           HA       LEU  60 -11.839   2.456 -10.115
 1210   1HB   LEU  60          1HB       LEU  60 -12.763   4.746  -8.384
 1211   2HB   LEU  60          2HB       LEU  60 -13.515   3.165  -8.189
 1212    HG   LEU  60           HG       LEU  60 -11.207   2.186  -7.906
 1213   1HD1  LEU  60          1HD1      LEU  60 -10.463   5.123  -7.827
 1214   2HD1  LEU  60          2HD1      LEU  60  -9.396   3.806  -7.340
 1215   3HD1  LEU  60          3HD1      LEU  60  -9.922   3.942  -9.018
 1216   1HD2  LEU  60          1HD2      LEU  60 -12.030   4.371  -5.968
 1217   2HD2  LEU  60          2HD2      LEU  60 -12.633   2.713  -5.970
 1218   3HD2  LEU  60          3HD2      LEU  60 -10.939   3.037  -5.595
 1219    H    ASP  61           H        ASP  61 -14.215   5.139 -10.337
 1220    HA   ASP  61           HA       ASP  61 -16.471   3.590 -10.944
 1221   1HB   ASP  61          1HB       ASP  61 -16.329   6.131 -10.635
 1222   2HB   ASP  61          2HB       ASP  61 -15.852   6.208 -12.331
 1223    H    GLU  62           H        GLU  62 -13.652   4.210 -12.864
 1224    HA   GLU  62           HA       GLU  62 -14.951   3.059 -15.301
 1225   1HB   GLU  62          1HB       GLU  62 -12.386   4.527 -14.829
 1226   2HB   GLU  62          2HB       GLU  62 -12.764   3.753 -16.358
 1227   1HG   GLU  62          1HG       GLU  62 -14.644   5.751 -15.090
 1228   2HG   GLU  62          2HG       GLU  62 -13.337   6.266 -16.156
 1229    H    ASP  63           H        ASP  63 -14.454   1.430 -13.180
 1230    HA   ASP  63           HA       ASP  63 -12.144  -0.062 -12.864
 1231   1HB   ASP  63          1HB       ASP  63 -13.574  -2.017 -12.486
 1232   2HB   ASP  63          2HB       ASP  63 -14.289  -0.580 -11.753
 1233    H    GLY  64           H        GLY  64 -14.372  -0.072 -15.583
 1234   1HA   GLY  64          1HA       GLY  64 -14.282  -1.047 -17.692
 1235   2HA   GLY  64          2HA       GLY  64 -12.546  -0.766 -17.554
 1236    H    ASP  65           H        ASP  65 -12.990  -2.802 -15.054
 1237    HA   ASP  65           HA       ASP  65 -12.543  -5.216 -16.768
 1238   1HB   ASP  65          1HB       ASP  65 -11.548  -6.148 -14.606
 1239   2HB   ASP  65          2HB       ASP  65 -10.662  -4.832 -15.379
 1240    H    GLY  66           H        GLY  66 -14.640  -4.108 -13.991
 1241   1HA   GLY  66          1HA       GLY  66 -16.857  -5.070 -13.794
 1242   2HA   GLY  66          2HA       GLY  66 -16.220  -6.587 -14.424
 1243    H    GLU  67           H        GLU  67 -13.765  -6.269 -12.691
 1244    HA   GLU  67           HA       GLU  67 -14.868  -6.454  -9.957
 1245   1HB   GLU  67          1HB       GLU  67 -14.130  -8.692  -9.545
 1246   2HB   GLU  67          2HB       GLU  67 -15.021  -8.744 -11.063
 1247   1HG   GLU  67          1HG       GLU  67 -12.012  -8.742 -10.703
 1248   2HG   GLU  67          2HG       GLU  67 -13.011 -10.024 -11.383
 1249    H    CYS  68           H        CYS  68 -13.401  -5.615  -8.496
 1250    HA   CYS  68           HA       CYS  68 -10.650  -5.038  -9.507
 1251   1HB   CYS  68          1HB       CYS  68 -11.878  -3.914  -6.982
 1252   2HB   CYS  68          2HB       CYS  68 -10.573  -3.244  -7.962
 1253    HG   CYS  68           HG       CYS  68 -13.073  -3.406  -9.629
 1254    H    ASP  69           H        ASP  69  -8.987  -6.233  -8.715
 1255    HA   ASP  69           HA       ASP  69  -9.480  -8.161  -6.553
 1256   1HB   ASP  69          1HB       ASP  69  -6.949  -7.571  -8.118
 1257   2HB   ASP  69          2HB       ASP  69  -7.214  -8.961  -7.063
 1258    H    PHE  70           H        PHE  70  -7.213  -8.325  -5.118
 1259    HA   PHE  70           HA       PHE  70  -7.349  -5.966  -3.410
 1260   1HB   PHE  70          1HB       PHE  70  -7.012  -8.339  -2.567
 1261   2HB   PHE  70          2HB       PHE  70  -5.401  -8.299  -3.277
 1262    HD1  PHE  70           HD1      PHE  70  -3.789  -6.439  -2.512
 1263    HD2  PHE  70           HD2      PHE  70  -7.401  -7.445  -0.420
 1264    HE1  PHE  70           HE1      PHE  70  -2.918  -5.331  -0.473
 1265    HE2  PHE  70           HE2      PHE  70  -6.531  -6.343   1.620
 1266    HZ   PHE  70           HZ       PHE  70  -4.288  -5.283   1.594
 1267    H    GLN  71           H        GLN  71  -5.251  -7.070  -5.975
 1268    HA   GLN  71           HA       GLN  71  -2.980  -5.426  -5.356
 1269   1HB   GLN  71          1HB       GLN  71  -4.097  -6.495  -7.960
 1270   2HB   GLN  71          2HB       GLN  71  -2.630  -5.518  -7.902
 1271   1HG   GLN  71          1HG       GLN  71  -1.655  -7.142  -6.282
 1272   2HG   GLN  71          2HG       GLN  71  -3.093  -8.148  -6.468
 1273   1HE2  GLN  71          2HE2      GLN  71   0.030  -7.807  -7.612
 1274   2HE2  GLN  71          1HE2      GLN  71  -0.151  -8.551  -9.127
 1275    H    GLU  72           H        GLU  72  -6.043  -4.802  -7.003
 1276    HA   GLU  72           HA       GLU  72  -5.314  -2.120  -7.849
 1277   1HB   GLU  72          1HB       GLU  72  -8.059  -3.373  -7.507
 1278   2HB   GLU  72          2HB       GLU  72  -7.711  -1.878  -8.375
 1279   1HG   GLU  72          1HG       GLU  72  -6.449  -4.535  -9.094
 1280   2HG   GLU  72          2HG       GLU  72  -7.932  -3.940  -9.840
 1281    H    PHE  73           H        PHE  73  -6.474  -3.490  -4.897
 1282    HA   PHE  73           HA       PHE  73  -7.437  -0.916  -3.812
 1283   1HB   PHE  73          1HB       PHE  73  -8.559  -2.802  -2.873
 1284   2HB   PHE  73          2HB       PHE  73  -7.059  -3.705  -2.690
 1285    HD1  PHE  73           HD1      PHE  73  -5.388  -3.005  -0.950
 1286    HD2  PHE  73           HD2      PHE  73  -9.318  -1.285  -1.181
 1287    HE1  PHE  73           HE1      PHE  73  -5.148  -2.148   1.363
 1288    HE2  PHE  73           HE2      PHE  73  -9.075  -0.427   1.133
 1289    HZ   PHE  73           HZ       PHE  73  -6.991  -0.858   2.405
 1290    H    MET  74           H        MET  74  -4.474  -2.876  -3.470
 1291    HA   MET  74           HA       MET  74  -3.388  -0.981  -1.560
 1292   1HB   MET  74          1HB       MET  74  -2.663  -3.499  -2.259
 1293   2HB   MET  74          2HB       MET  74  -1.513  -2.602  -3.247
 1294   1HG   MET  74          1HG       MET  74  -0.470  -3.035  -1.106
 1295   2HG   MET  74          2HG       MET  74  -0.863  -1.317  -1.167
 1296   1HE   MET  74          1HE       MET  74  -0.371  -1.277   1.131
 1297   2HE   MET  74          2HE       MET  74  -1.833  -0.294   1.203
 1298   3HE   MET  74          3HE       MET  74  -1.535  -1.537   2.427
 1299    H    ALA  75           H        ALA  75  -3.372  -1.123  -5.137
 1300    HA   ALA  75           HA       ALA  75  -1.378   1.025  -5.349
 1301   1HB   ALA  75          1HB       ALA  75  -3.287  -0.233  -7.335
 1302   2HB   ALA  75          2HB       ALA  75  -2.064   0.972  -7.738
 1303   3HB   ALA  75          3HB       ALA  75  -1.576  -0.614  -7.140
 1304    H    PHE  76           H        PHE  76  -4.917   0.892  -6.052
 1305    HA   PHE  76           HA       PHE  76  -5.093   3.683  -6.538
 1306   1HB   PHE  76          1HB       PHE  76  -7.091   1.579  -5.744
 1307   2HB   PHE  76          2HB       PHE  76  -7.588   3.270  -5.705
 1308    HD1  PHE  76           HD1      PHE  76  -6.696   4.659  -7.878
 1309    HD2  PHE  76           HD2      PHE  76  -7.526   0.444  -7.752
 1310    HE1  PHE  76           HE1      PHE  76  -6.982   4.639 -10.332
 1311    HE2  PHE  76           HE2      PHE  76  -7.820   0.431 -10.211
 1312    HZ   PHE  76           HZ       PHE  76  -7.550   2.528 -11.503
 1313    H    VAL  77           H        VAL  77  -5.166   1.874  -3.520
 1314    HA   VAL  77           HA       VAL  77  -6.046   4.051  -1.854
 1315    HB   VAL  77           HB       VAL  77  -4.434   1.551  -1.286
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.285   3.771   0.584
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.964   2.134   1.156
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.679   3.068   0.392
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.950   1.532  -1.862
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.468   0.721  -0.372
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.189   2.329  -0.309
 1322    H    SER  78           H        SER  78  -2.921   3.100  -3.165
 1323    HA   SER  78           HA       SER  78  -1.338   4.874  -1.529
 1324   1HB   SER  78          1HB       SER  78  -0.593   4.032  -4.331
 1325   2HB   SER  78          2HB       SER  78   0.464   4.318  -2.950
 1326    HG   SER  78           HG       SER  78  -1.495   2.378  -2.642
 1327    H    MET  79           H        MET  79  -2.554   5.172  -4.896
 1328    HA   MET  79           HA       MET  79  -1.585   7.714  -5.483
 1329   1HB   MET  79          1HB       MET  79  -4.211   6.409  -6.225
 1330   2HB   MET  79          2HB       MET  79  -3.688   7.952  -6.902
 1331   1HG   MET  79          1HG       MET  79  -1.904   5.516  -6.992
 1332   2HG   MET  79          2HG       MET  79  -3.114   5.816  -8.239
 1333   1HE   MET  79          1HE       MET  79  -3.462   8.048  -9.294
 1334   2HE   MET  79          2HE       MET  79  -2.103   8.815 -10.127
 1335   3HE   MET  79          3HE       MET  79  -2.462   7.112 -10.402
 1336    H    VAL  80           H        VAL  80  -4.506   6.912  -3.601
 1337    HA   VAL  80           HA       VAL  80  -5.329   9.680  -3.344
 1338    HB   VAL  80           HB       VAL  80  -5.999   7.258  -1.637
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.077  10.083  -1.703
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.005   8.739  -1.037
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.459   9.187  -0.316
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.663   7.250  -4.099
 1343   2HG2  VAL  80          2HG2      VAL  80  -7.997   7.099  -2.954
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.680   8.646  -3.740
 1345    H    THR  81           H        THR  81  -3.867   7.427  -0.948
 1346    HA   THR  81           HA       THR  81  -3.337   9.434   1.001
 1347    HB   THR  81           HB       THR  81  -1.535   7.762   1.745
 1348    HG1  THR  81           HG1      THR  81  -2.716   6.320  -0.388
 1349   1HG2  THR  81          1HG2      THR  81  -4.427   6.989   1.349
 1350   2HG2  THR  81          2HG2      THR  81  -3.307   6.000   2.286
 1351   3HG2  THR  81          3HG2      THR  81  -3.670   7.648   2.799
 1352    H    THR  82           H        THR  82  -1.481   8.234  -1.755
 1353    HA   THR  82           HA       THR  82   0.861   9.849  -1.186
 1354    HB   THR  82           HB       THR  82   0.037   8.587  -3.817
 1355    HG1  THR  82           HG1      THR  82   0.265   6.839  -2.672
 1356   1HG2  THR  82          1HG2      THR  82   2.632   9.648  -2.689
 1357   2HG2  THR  82          2HG2      THR  82   2.597   8.503  -4.027
 1358   3HG2  THR  82          3HG2      THR  82   1.840  10.085  -4.203
 1359    H    ALA  83           H        ALA  83  -2.192  10.452  -2.740
 1360    HA   ALA  83           HA       ALA  83  -1.514  12.477  -4.583
 1361   1HB   ALA  83          1HB       ALA  83  -3.903  12.414  -2.710
 1362   2HB   ALA  83          2HB       ALA  83  -3.765  13.414  -4.154
 1363   3HB   ALA  83          3HB       ALA  83  -3.829  11.659  -4.301
 1364    H    CYS  84           H        CYS  84  -2.011  12.696  -1.069
 1365    HA   CYS  84           HA       CYS  84  -1.401  15.549  -1.003
 1366   1HB   CYS  84          1HB       CYS  84  -2.831  14.516   0.723
 1367   2HB   CYS  84          2HB       CYS  84  -1.488  13.490   1.228
 1368    HG   CYS  84           HG       CYS  84  -1.173  15.443   2.795
 1369    H    HIS  85           H        HIS  85   0.611  14.384  -2.426
 1370    HA   HIS  85           HA       HIS  85   2.854  13.323  -1.185
 1371   1HB   HIS  85          1HB       HIS  85   4.200  14.413  -2.920
 1372   2HB   HIS  85          2HB       HIS  85   2.693  13.812  -3.614
 1373    HD1  HIS  85           HD1      HIS  85   1.445  16.508  -1.861
 1374    HD2  HIS  85           HD2      HIS  85   3.872  16.313  -5.243
 1375    HE1  HIS  85           HE1      HIS  85   1.198  18.731  -3.048
 1376    H    GLU  86           H        GLU  86   4.968  14.614  -0.739
 1377    HA   GLU  86           HA       GLU  86   6.102  16.118   0.646
 1378   1HB   GLU  86          1HB       GLU  86   4.875  17.702  -1.044
 1379   2HB   GLU  86          2HB       GLU  86   3.819  18.067   0.319
 1380   1HG   GLU  86          1HG       GLU  86   5.767  18.728   1.671
 1381   2HG   GLU  86          2HG       GLU  86   6.841  18.333   0.330
 1382    H    PHE  87           H        PHE  87   3.749  14.354   1.611
 1383    HA   PHE  87           HA       PHE  87   2.475  15.681   3.796
 1384   1HB   PHE  87          1HB       PHE  87   2.214  13.321   4.713
 1385   2HB   PHE  87          2HB       PHE  87   1.582  13.574   3.086
 1386    HD1  PHE  87           HD1      PHE  87   2.868  12.790   1.102
 1387    HD2  PHE  87           HD2      PHE  87   4.104  11.887   5.115
 1388    HE1  PHE  87           HE1      PHE  87   4.357  11.003   0.241
 1389    HE2  PHE  87           HE2      PHE  87   5.593  10.101   4.255
 1390    HZ   PHE  87           HZ       PHE  87   5.719   9.658   1.819
 1391    H    PHE  88           H        PHE  88   5.695  14.429   3.401
 1392    HA   PHE  88           HA       PHE  88   6.483  13.902   6.038
 1393   1HB   PHE  88          1HB       PHE  88   8.199  15.505   4.135
 1394   2HB   PHE  88          2HB       PHE  88   8.718  14.337   5.350
 1395    HD1  PHE  88           HD1      PHE  88   7.941  11.888   5.064
 1396    HD2  PHE  88           HD2      PHE  88   7.789  14.811   1.919
 1397    HE1  PHE  88           HE1      PHE  88   7.811  10.069   3.380
 1398    HE2  PHE  88           HE2      PHE  88   7.660  12.993   0.235
 1399    HZ   PHE  88           HZ       PHE  88   7.674  10.625   0.965
 1400    H    GLU  89           H        GLU  89   6.063  17.024   4.434
 1401    HA   GLU  89           HA       GLU  89   6.940  18.501   6.817
 1402   1HB   GLU  89          1HB       GLU  89   5.759  19.386   4.171
 1403   2HB   GLU  89          2HB       GLU  89   6.231  20.500   5.454
 1404   1HG   GLU  89          1HG       GLU  89   8.535  19.687   5.362
 1405   2HG   GLU  89          2HG       GLU  89   8.087  18.491   4.145
 1406    H    HIS  90           H        HIS  90   5.055  17.081   7.892
 1407    HA   HIS  90           HA       HIS  90   2.345  17.986   7.518
 1408   1HB   HIS  90          1HB       HIS  90   3.019  15.826   8.624
 1409   2HB   HIS  90          2HB       HIS  90   3.562  16.767  10.013
 1410    HD1  HIS  90           HD1      HIS  90   1.833  16.919  11.786
 1411    HD2  HIS  90           HD2      HIS  90   0.106  16.681   8.000
 1412    HE1  HIS  90           HE1      HIS  90  -0.674  16.965  12.139
 1413    H    GLU  91           H        GLU  91   2.910  20.358   7.482
 1414    HA   GLU  91           HA       GLU  91   3.030  22.466   8.512
 1415   1HB   GLU  91          1HB       GLU  91   1.601  20.961  10.725
 1416   2HB   GLU  91          2HB       GLU  91   1.615  22.711  10.499
 1417   1HG   GLU  91          1HG       GLU  91   0.568  22.382   8.251
 1418   2HG   GLU  91          2HG       GLU  91   0.446  20.657   8.601
  Start of MODEL   19
    1   1H    MET   0          1H        MET   0  -9.065   6.303  11.931
    2   2H    MET   0          2H        MET   0  -9.614   7.908  12.020
    3   3H    MET   0          3H        MET   0  -8.311   7.403  12.982
    4    HA   MET   0           HA       MET   0  -9.804   7.099  14.591
    5   1HB   MET   0          1HB       MET   0 -11.460   8.397  13.274
    6   2HB   MET   0          2HB       MET   0 -11.923   6.920  12.427
    7   1HG   MET   0          1HG       MET   0 -12.734   5.914  14.451
    8   2HG   MET   0          2HG       MET   0 -12.037   7.198  15.439
    9   1HE   MET   0          1HE       MET   0 -14.104   7.366  16.647
   10   2HE   MET   0          2HE       MET   0 -15.646   8.023  16.082
   11   3HE   MET   0          3HE       MET   0 -15.200   6.362  15.701
   12    H    SER   1           H        SER   1 -10.958   5.091  11.841
   13    HA   SER   1           HA       SER   1 -11.471   2.798  13.469
   14   1HB   SER   1          1HB       SER   1 -11.840   1.631  11.453
   15   2HB   SER   1          2HB       SER   1 -12.208   3.298  11.017
   16    HG   SER   1           HG       SER   1  -9.691   2.020  10.680
   17    H    GLU   2           H        GLU   2 -10.177   0.656  13.057
   18    HA   GLU   2           HA       GLU   2  -7.521   1.054  14.053
   19   1HB   GLU   2          1HB       GLU   2  -8.628  -1.416  12.685
   20   2HB   GLU   2          2HB       GLU   2  -7.247  -1.350  13.781
   21   1HG   GLU   2          1HG       GLU   2  -8.711  -0.594  15.607
   22   2HG   GLU   2          2HG       GLU   2 -10.098  -0.624  14.517
   23    H    LEU   3           H        LEU   3  -8.808   0.554  10.802
   24    HA   LEU   3           HA       LEU   3  -6.380   0.025   9.454
   25   1HB   LEU   3          1HB       LEU   3  -8.887   0.128   8.612
   26   2HB   LEU   3          2HB       LEU   3  -8.480   1.788   8.197
   27    HG   LEU   3           HG       LEU   3  -6.865  -0.619   7.290
   28   1HD1  LEU   3          1HD1      LEU   3  -9.177  -0.651   6.377
   29   2HD1  LEU   3          2HD1      LEU   3  -8.933   0.981   5.757
   30   3HD1  LEU   3          3HD1      LEU   3  -7.971  -0.354   5.125
   31   1HD2  LEU   3          1HD2      LEU   3  -6.838   2.339   6.649
   32   2HD2  LEU   3          2HD2      LEU   3  -5.501   1.328   7.194
   33   3HD2  LEU   3          3HD2      LEU   3  -6.130   1.149   5.558
   34    H    GLU   4           H        GLU   4  -7.968   3.197   9.988
   35    HA   GLU   4           HA       GLU   4  -5.994   4.814   8.827
   36   1HB   GLU   4          1HB       GLU   4  -7.685   5.372  11.280
   37   2HB   GLU   4          2HB       GLU   4  -6.797   6.597  10.374
   38   1HG   GLU   4          1HG       GLU   4  -8.124   6.265   8.422
   39   2HG   GLU   4          2HG       GLU   4  -8.809   4.767   9.056
   40    H    LYS   5           H        LYS   5  -6.181   3.647  12.188
   41    HA   LYS   5           HA       LYS   5  -3.942   4.871  13.327
   42   1HB   LYS   5          1HB       LYS   5  -4.795   1.987  13.663
   43   2HB   LYS   5          2HB       LYS   5  -3.753   2.884  14.761
   44   1HG   LYS   5          1HG       LYS   5  -6.495   3.939  14.059
   45   2HG   LYS   5          2HG       LYS   5  -6.306   2.713  15.309
   46   1HD   LYS   5          1HD       LYS   5  -4.621   4.227  16.432
   47   2HD   LYS   5          2HD       LYS   5  -5.055   5.475  15.264
   48   1HE   LYS   5          1HE       LYS   5  -7.448   5.229  16.003
   49   2HE   LYS   5          2HE       LYS   5  -6.884   4.155  17.283
   50   1HZ   LYS   5          1HZ       LYS   5  -5.274   6.111  17.771
   51   2HZ   LYS   5          2HZ       LYS   5  -6.430   7.037  16.939
   52   3HZ   LYS   5          3HZ       LYS   5  -6.873   6.175  18.334
   53    H    ALA   6           H        ALA   6  -4.085   1.929  11.359
   54    HA   ALA   6           HA       ALA   6  -1.201   1.521  11.364
   55   1HB   ALA   6          1HB       ALA   6  -3.571   0.234  10.024
   56   2HB   ALA   6          2HB       ALA   6  -1.940  -0.168   9.491
   57   3HB   ALA   6          3HB       ALA   6  -2.427  -0.477  11.158
   58    H    MET   7           H        MET   7  -3.484   3.145   9.225
   59    HA   MET   7           HA       MET   7  -1.753   3.244   6.946
   60   1HB   MET   7          1HB       MET   7  -4.302   4.007   7.331
   61   2HB   MET   7          2HB       MET   7  -3.545   5.583   7.551
   62   1HG   MET   7          1HG       MET   7  -3.476   3.793   5.114
   63   2HG   MET   7          2HG       MET   7  -4.029   5.463   5.228
   64   1HE   MET   7          1HE       MET   7  -2.465   4.527   3.063
   65   2HE   MET   7          2HE       MET   7  -0.776   5.014   2.948
   66   3HE   MET   7          3HE       MET   7  -1.193   3.480   3.706
   67    H    VAL   8           H        VAL   8  -2.211   5.489   9.671
   68    HA   VAL   8           HA       VAL   8  -0.208   7.398   8.877
   69    HB   VAL   8           HB       VAL   8  -1.120   6.766  11.687
   70   1HG1  VAL   8          1HG1      VAL   8  -0.055   9.260  10.322
   71   2HG1  VAL   8          2HG1      VAL   8  -0.648   9.200  11.982
   72   3HG1  VAL   8          3HG1      VAL   8   0.793   8.290  11.527
   73   1HG2  VAL   8          1HG2      VAL   8  -3.058   7.065  10.170
   74   2HG2  VAL   8          2HG2      VAL   8  -2.896   8.434  11.267
   75   3HG2  VAL   8          3HG2      VAL   8  -2.367   8.580   9.592
   76    H    ALA   9           H        ALA   9  -0.035   4.437  10.850
   77    HA   ALA   9           HA       ALA   9   2.550   4.805  11.948
   78   1HB   ALA   9          1HB       ALA   9   0.996   2.919  12.498
   79   2HB   ALA   9          2HB       ALA   9   1.375   2.200  10.933
   80   3HB   ALA   9          3HB       ALA   9   2.639   2.380  12.149
   81    H    LEU  10           H        LEU  10   1.603   3.281   8.871
   82    HA   LEU  10           HA       LEU  10   4.103   2.538   7.876
   83   1HB   LEU  10          1HB       LEU  10   1.758   3.716   6.387
   84   2HB   LEU  10          2HB       LEU  10   3.116   2.892   5.625
   85    HG   LEU  10           HG       LEU  10   1.304   1.650   7.719
   86   1HD1  LEU  10          1HD1      LEU  10   1.283   1.588   4.699
   87   2HD1  LEU  10          2HD1      LEU  10   0.609   0.260   5.641
   88   3HD1  LEU  10          3HD1      LEU  10  -0.058   1.884   5.807
   89   1HD2  LEU  10          1HD2      LEU  10   3.711   0.699   6.173
   90   2HD2  LEU  10          2HD2      LEU  10   3.271   0.397   7.854
   91   3HD2  LEU  10          3HD2      LEU  10   2.443  -0.462   6.563
   92    H    ILE  11           H        ILE  11   2.388   5.586   7.223
   93    HA   ILE  11           HA       ILE  11   4.410   6.898   5.780
   94    HB   ILE  11           HB       ILE  11   2.514   8.256   7.708
   95   1HG1  ILE  11          1HG1      ILE  11   1.177   6.731   6.401
   96   2HG1  ILE  11          2HG1      ILE  11   0.963   8.338   5.715
   97   1HG2  ILE  11          1HG2      ILE  11   3.876   9.088   5.136
   98   2HG2  ILE  11          2HG2      ILE  11   2.585  10.015   5.902
   99   3HG2  ILE  11          3HG2      ILE  11   4.115   9.772   6.745
  100   1HD1  ILE  11          1HD1      ILE  11   2.906   7.680   4.118
  101   2HD1  ILE  11          2HD1      ILE  11   2.566   6.027   4.628
  102   3HD1  ILE  11          3HD1      ILE  11   1.318   6.975   3.824
  103    H    ASP  12           H        ASP  12   3.883   6.878   9.331
  104    HA   ASP  12           HA       ASP  12   6.020   8.711   9.782
  105   1HB   ASP  12          1HB       ASP  12   4.308   8.393  11.492
  106   2HB   ASP  12          2HB       ASP  12   4.756   6.696  11.670
  107    H    VAL  13           H        VAL  13   5.955   5.133   9.640
  108    HA   VAL  13           HA       VAL  13   8.713   4.938  10.563
  109    HB   VAL  13           HB       VAL  13   6.950   2.970   9.057
  110   1HG1  VAL  13          1HG1      VAL  13   9.764   2.718  10.138
  111   2HG1  VAL  13          2HG1      VAL  13   8.742   1.314   9.839
  112   3HG1  VAL  13          3HG1      VAL  13   9.197   2.372   8.504
  113   1HG2  VAL  13          1HG2      VAL  13   6.338   3.558  11.428
  114   2HG2  VAL  13          2HG2      VAL  13   6.759   1.859  11.207
  115   3HG2  VAL  13          3HG2      VAL  13   7.923   2.970  11.930
  116    H    PHE  14           H        PHE  14   7.176   5.245   7.402
  117    HA   PHE  14           HA       PHE  14   9.486   4.741   5.809
  118   1HB   PHE  14          1HB       PHE  14   7.230   5.056   4.840
  119   2HB   PHE  14          2HB       PHE  14   7.262   6.752   5.323
  120    HD1  PHE  14           HD1      PHE  14   8.911   8.321   4.292
  121    HD2  PHE  14           HD2      PHE  14   8.451   4.275   2.920
  122    HE1  PHE  14           HE1      PHE  14  10.112   8.895   2.197
  123    HE2  PHE  14           HE2      PHE  14   9.650   4.851   0.827
  124    HZ   PHE  14           HZ       PHE  14  10.478   7.159   0.466
  125    H    HIS  15           H        HIS  15   8.489   7.518   7.712
  126    HA   HIS  15           HA       HIS  15  10.568   9.275   6.657
  127   1HB   HIS  15          1HB       HIS  15   8.371  10.067   7.628
  128   2HB   HIS  15          2HB       HIS  15   8.974   9.589   9.215
  129    HD1  HIS  15           HD1      HIS  15  10.454  11.572   6.297
  130    HD2  HIS  15           HD2      HIS  15  10.078  11.792  10.444
  131    HE1  HIS  15           HE1      HIS  15  11.611  13.710   7.010
  132    H    GLN  16           H        GLN  16  10.217   7.058   9.359
  133    HA   GLN  16           HA       GLN  16  12.295   7.937  11.037
  134   1HB   GLN  16          1HB       GLN  16  10.685   6.073  11.533
  135   2HB   GLN  16          2HB       GLN  16  11.611   5.042  10.444
  136   1HG   GLN  16          1HG       GLN  16  12.940   6.490  12.742
  137   2HG   GLN  16          2HG       GLN  16  12.173   4.919  12.967
  138   1HE2  GLN  16          2HE2      GLN  16  15.165   6.053  12.651
  139   2HE2  GLN  16          1HE2      GLN  16  15.874   4.862  11.671
  140    H    TYR  17           H        TYR  17  12.517   5.736   8.225
  141    HA   TYR  17           HA       TYR  17  15.392   5.451   8.494
  142   1HB   TYR  17          1HB       TYR  17  13.405   4.778   6.317
  143   2HB   TYR  17          2HB       TYR  17  15.138   4.538   6.094
  144    HD1  TYR  17           HD1      TYR  17  12.417   3.812   8.577
  145    HD2  TYR  17           HD2      TYR  17  16.081   2.495   6.759
  146    HE1  TYR  17           HE1      TYR  17  12.272   1.677   9.829
  147    HE2  TYR  17           HE2      TYR  17  15.935   0.361   8.013
  148    HH   TYR  17           HH       TYR  17  13.245  -0.264  10.272
  149    H    SER  18           H        SER  18  13.233   7.423   6.477
  150    HA   SER  18           HA       SER  18  15.587   8.829   5.318
  151   1HB   SER  18          1HB       SER  18  14.137   9.611   3.648
  152   2HB   SER  18          2HB       SER  18  13.494   8.008   3.991
  153    HG   SER  18           HG       SER  18  12.029   9.061   5.457
  154    H    GLY  19           H        GLY  19  15.609   9.493   7.919
  155   1HA   GLY  19          1HA       GLY  19  14.205  12.142   8.104
  156   2HA   GLY  19          2HA       GLY  19  14.539  11.113   9.501
  157    H    ARG  20           H        ARG  20  17.133  10.469   7.820
  158    HA   ARG  20           HA       ARG  20  18.976  12.186   9.267
  159   1HB   ARG  20          1HB       ARG  20  19.291  10.498   6.764
  160   2HB   ARG  20          2HB       ARG  20  20.621  11.327   7.574
  161   1HG   ARG  20          1HG       ARG  20  20.167  10.065   9.639
  162   2HG   ARG  20          2HG       ARG  20  18.822   9.243   8.846
  163   1HD   ARG  20          1HD       ARG  20  20.833   7.827   8.806
  164   2HD   ARG  20          2HD       ARG  20  20.386   8.312   7.170
  165    HE   ARG  20           HE       ARG  20  22.227  10.234   8.125
  166   1HH1  ARG  20          1HH1      ARG  20  23.663   8.021   9.380
  167   2HH1  ARG  20          2HH1      ARG  20  24.626   7.378   8.091
  168   1HH2  ARG  20          1HH2      ARG  20  22.784   8.920   5.591
  169   2HH2  ARG  20          2HH2      ARG  20  24.128   7.888   5.947
  170    H    GLU  21           H        GLU  21  17.301  12.559   6.175
  171    HA   GLU  21           HA       GLU  21  18.259  15.360   6.222
  172   1HB   GLU  21          1HB       GLU  21  18.775  15.143   3.690
  173   2HB   GLU  21          2HB       GLU  21  19.968  14.504   4.819
  174   1HG   GLU  21          1HG       GLU  21  19.055  12.241   4.540
  175   2HG   GLU  21          2HG       GLU  21  17.817  12.861   3.449
  176    H    GLY  22           H        GLY  22  16.302  12.959   4.438
  177   1HA   GLY  22          1HA       GLY  22  14.202  13.217   3.405
  178   2HA   GLY  22          2HA       GLY  22  13.857  14.336   4.715
  179    H    ASP  23           H        ASP  23  16.591  15.397   3.072
  180    HA   ASP  23           HA       ASP  23  15.511  17.830   2.204
  181   1HB   ASP  23          1HB       ASP  23  17.948  17.332   2.231
  182   2HB   ASP  23          2HB       ASP  23  17.732  16.270   0.839
  183    H    LYS  24           H        LYS  24  16.204  15.049   0.051
  184    HA   LYS  24           HA       LYS  24  14.210  16.079  -1.881
  185   1HB   LYS  24          1HB       LYS  24  16.191  13.788  -1.929
  186   2HB   LYS  24          2HB       LYS  24  14.975  14.007  -3.188
  187   1HG   LYS  24          1HG       LYS  24  15.833  16.272  -3.638
  188   2HG   LYS  24          2HG       LYS  24  17.044  16.069  -2.372
  189   1HD   LYS  24          1HD       LYS  24  17.823  13.994  -3.664
  190   2HD   LYS  24          2HD       LYS  24  16.832  14.588  -4.997
  191   1HE   LYS  24          1HE       LYS  24  18.096  16.826  -4.682
  192   2HE   LYS  24          2HE       LYS  24  19.250  15.882  -3.737
  193   1HZ   LYS  24          1HZ       LYS  24  18.574  14.591  -6.184
  194   2HZ   LYS  24          2HZ       LYS  24  19.200  16.146  -6.460
  195   3HZ   LYS  24          3HZ       LYS  24  20.102  15.016  -5.576
  196    H    HIS  25           H        HIS  25  12.905  14.015  -2.849
  197    HA   HIS  25           HA       HIS  25  11.766  12.447  -0.556
  198   1HB   HIS  25          1HB       HIS  25  10.213  14.282  -1.110
  199   2HB   HIS  25          2HB       HIS  25  10.242  13.808  -2.809
  200    HD1  HIS  25           HD1      HIS  25  10.338  10.874  -0.671
  201    HD2  HIS  25           HD2      HIS  25   7.339  13.330  -2.206
  202    HE1  HIS  25           HE1      HIS  25   8.171   9.581  -0.453
  203    H    LYS  26           H        LYS  26  13.752  11.444  -2.125
  204    HA   LYS  26           HA       LYS  26  12.324   9.489  -3.882
  205   1HB   LYS  26          1HB       LYS  26  15.060  10.694  -4.383
  206   2HB   LYS  26          2HB       LYS  26  14.240   9.517  -5.404
  207   1HG   LYS  26          1HG       LYS  26  13.084  12.243  -4.758
  208   2HG   LYS  26          2HG       LYS  26  14.064  11.927  -6.188
  209   1HD   LYS  26          1HD       LYS  26  12.366  10.005  -6.660
  210   2HD   LYS  26          2HD       LYS  26  11.333  10.842  -5.502
  211   1HE   LYS  26          1HE       LYS  26  12.519  12.048  -8.018
  212   2HE   LYS  26          2HE       LYS  26  10.830  11.598  -7.782
  213   1HZ   LYS  26          1HZ       LYS  26  11.598  13.221  -5.645
  214   2HZ   LYS  26          2HZ       LYS  26  12.109  13.988  -7.068
  215   3HZ   LYS  26          3HZ       LYS  26  10.476  13.566  -6.872
  216    H    LEU  27           H        LEU  27  13.087   7.360  -3.756
  217    HA   LEU  27           HA       LEU  27  15.240   6.816  -1.721
  218   1HB   LEU  27          1HB       LEU  27  12.521   6.205  -1.462
  219   2HB   LEU  27          2HB       LEU  27  13.210   4.688  -2.027
  220    HG   LEU  27           HG       LEU  27  14.304   6.280   0.321
  221   1HD1  LEU  27          1HD1      LEU  27  12.470   3.871   0.253
  222   2HD1  LEU  27          2HD1      LEU  27  13.280   4.470   1.701
  223   3HD1  LEU  27          3HD1      LEU  27  12.084   5.473   0.881
  224   1HD2  LEU  27          1HD2      LEU  27  14.872   3.526  -0.815
  225   2HD2  LEU  27          2HD2      LEU  27  15.999   4.873  -0.657
  226   3HD2  LEU  27          3HD2      LEU  27  15.412   4.042   0.783
  227    H    LYS  28           H        LYS  28  16.725   5.203  -2.332
  228    HA   LYS  28           HA       LYS  28  16.588   4.418  -5.188
  229   1HB   LYS  28          1HB       LYS  28  18.811   4.327  -3.132
  230   2HB   LYS  28          2HB       LYS  28  18.968   3.605  -4.733
  231   1HG   LYS  28          1HG       LYS  28  18.480   5.792  -5.771
  232   2HG   LYS  28          2HG       LYS  28  18.331   6.517  -4.169
  233   1HD   LYS  28          1HD       LYS  28  20.714   5.632  -3.739
  234   2HD   LYS  28          2HD       LYS  28  20.803   5.379  -5.483
  235   1HE   LYS  28          1HE       LYS  28  20.217   7.780  -5.824
  236   2HE   LYS  28          2HE       LYS  28  20.253   8.009  -4.075
  237   1HZ   LYS  28          1HZ       LYS  28  22.562   6.838  -5.486
  238   2HZ   LYS  28          2HZ       LYS  28  22.355   8.523  -5.422
  239   3HZ   LYS  28          3HZ       LYS  28  22.519   7.629  -3.986
  240    H    LYS  29           H        LYS  29  17.083   2.167  -5.790
  241    HA   LYS  29           HA       LYS  29  15.493   0.248  -4.378
  242   1HB   LYS  29          1HB       LYS  29  16.797  -1.404  -5.872
  243   2HB   LYS  29          2HB       LYS  29  15.818  -0.175  -6.667
  244   1HG   LYS  29          1HG       LYS  29  17.673   1.088  -7.326
  245   2HG   LYS  29          2HG       LYS  29  18.713   0.407  -6.079
  246   1HD   LYS  29          1HD       LYS  29  19.016  -1.616  -7.248
  247   2HD   LYS  29          2HD       LYS  29  17.604  -1.347  -8.269
  248   1HE   LYS  29          1HE       LYS  29  19.936  -0.959  -9.323
  249   2HE   LYS  29          2HE       LYS  29  18.709   0.284  -9.573
  250   1HZ   LYS  29          1HZ       LYS  29  20.474   0.464  -7.232
  251   2HZ   LYS  29          2HZ       LYS  29  21.076   0.924  -8.753
  252   3HZ   LYS  29          3HZ       LYS  29  19.715   1.705  -8.111
  253    H    SER  30           H        SER  30  18.982   0.891  -4.368
  254    HA   SER  30           HA       SER  30  19.833  -1.392  -2.926
  255   1HB   SER  30          1HB       SER  30  21.450   0.050  -3.972
  256   2HB   SER  30          2HB       SER  30  20.935   1.422  -2.995
  257    HG   SER  30           HG       SER  30  22.876   0.108  -2.335
  258    H    GLU  31           H        GLU  31  18.753   1.784  -1.694
  259    HA   GLU  31           HA       GLU  31  19.222   0.941   1.044
  260   1HB   GLU  31          1HB       GLU  31  17.551   3.312   0.142
  261   2HB   GLU  31          2HB       GLU  31  18.320   3.095   1.713
  262   1HG   GLU  31          1HG       GLU  31  19.802   3.310  -0.924
  263   2HG   GLU  31          2HG       GLU  31  19.614   4.624   0.238
  264    H    LEU  32           H        LEU  32  16.498   1.090  -1.161
  265    HA   LEU  32           HA       LEU  32  14.429   0.564   0.764
  266   1HB   LEU  32          1HB       LEU  32  13.990   1.377  -1.564
  267   2HB   LEU  32          2HB       LEU  32  14.519  -0.186  -2.180
  268    HG   LEU  32           HG       LEU  32  12.714  -1.289  -0.868
  269   1HD1  LEU  32          1HD1      LEU  32  12.267   1.549   0.019
  270   2HD1  LEU  32          2HD1      LEU  32  10.870   0.491  -0.145
  271   3HD1  LEU  32          3HD1      LEU  32  12.172   0.054   0.951
  272   1HD2  LEU  32          1HD2      LEU  32  12.408  -0.531  -3.249
  273   2HD2  LEU  32          2HD2      LEU  32  10.901  -0.611  -2.334
  274   3HD2  LEU  32          3HD2      LEU  32  11.670   0.948  -2.632
  275    H    LYS  33           H        LYS  33  16.454  -1.611  -1.241
  276    HA   LYS  33           HA       LYS  33  15.220  -4.029  -0.585
  277   1HB   LYS  33          1HB       LYS  33  17.196  -3.737  -2.125
  278   2HB   LYS  33          2HB       LYS  33  18.220  -3.590  -0.697
  279   1HG   LYS  33          1HG       LYS  33  17.613  -5.823   0.036
  280   2HG   LYS  33          2HG       LYS  33  16.436  -5.972  -1.270
  281   1HD   LYS  33          1HD       LYS  33  18.243  -5.801  -2.935
  282   2HD   LYS  33          2HD       LYS  33  19.428  -5.627  -1.640
  283   1HE   LYS  33          1HE       LYS  33  19.427  -7.946  -2.352
  284   2HE   LYS  33          2HE       LYS  33  18.690  -7.860  -0.751
  285   1HZ   LYS  33          1HZ       LYS  33  17.002  -7.665  -3.152
  286   2HZ   LYS  33          2HZ       LYS  33  17.530  -9.189  -2.619
  287   3HZ   LYS  33          3HZ       LYS  33  16.596  -8.205  -1.597
  288    H    GLU  34           H        GLU  34  17.935  -2.512   1.167
  289    HA   GLU  34           HA       GLU  34  18.083  -4.255   3.337
  290   1HB   GLU  34          1HB       GLU  34  18.354  -1.235   3.332
  291   2HB   GLU  34          2HB       GLU  34  18.799  -2.250   4.705
  292   1HG   GLU  34          1HG       GLU  34  20.453  -3.424   3.390
  293   2HG   GLU  34          2HG       GLU  34  19.913  -2.627   1.912
  294    H    LEU  35           H        LEU  35  15.628  -1.758   2.766
  295    HA   LEU  35           HA       LEU  35  14.411  -1.957   5.389
  296   1HB   LEU  35          1HB       LEU  35  14.057  -0.059   3.759
  297   2HB   LEU  35          2HB       LEU  35  13.083  -1.147   2.780
  298    HG   LEU  35           HG       LEU  35  12.342  -0.965   5.684
  299   1HD1  LEU  35          1HD1      LEU  35  12.781   1.398   5.124
  300   2HD1  LEU  35          2HD1      LEU  35  11.718   1.261   3.723
  301   3HD1  LEU  35          3HD1      LEU  35  11.057   1.101   5.350
  302   1HD2  LEU  35          1HD2      LEU  35  10.794  -1.052   3.068
  303   2HD2  LEU  35          2HD2      LEU  35  10.998  -2.370   4.220
  304   3HD2  LEU  35          3HD2      LEU  35  10.039  -0.958   4.656
  305    H    ILE  36           H        ILE  36  13.634  -3.535   2.254
  306    HA   ILE  36           HA       ILE  36  11.396  -5.056   3.097
  307    HB   ILE  36           HB       ILE  36  13.589  -5.987   1.234
  308   1HG1  ILE  36          1HG1      ILE  36  11.264  -4.089   0.796
  309   2HG1  ILE  36          2HG1      ILE  36  12.977  -3.754   0.550
  310   1HG2  ILE  36          1HG2      ILE  36  11.710  -7.573   1.968
  311   2HG2  ILE  36          2HG2      ILE  36  10.604  -6.493   1.123
  312   3HG2  ILE  36          3HG2      ILE  36  11.875  -7.326   0.232
  313   1HD1  ILE  36          1HD1      ILE  36  12.910  -5.695  -1.163
  314   2HD1  ILE  36          2HD1      ILE  36  11.155  -5.516  -1.091
  315   3HD1  ILE  36          3HD1      ILE  36  12.159  -4.169  -1.628
  316    H    ASN  37           H        ASN  37  14.863  -5.619   3.542
  317    HA   ASN  37           HA       ASN  37  14.641  -8.319   4.445
  318   1HB   ASN  37          1HB       ASN  37  16.760  -6.203   4.824
  319   2HB   ASN  37          2HB       ASN  37  16.944  -7.849   5.432
  320   1HD2  ASN  37          2HD2      ASN  37  15.776  -9.338   3.345
  321   2HD2  ASN  37          1HD2      ASN  37  16.679  -9.122   1.924
  322    H    ASN  38           H        ASN  38  14.238  -5.268   6.187
  323    HA   ASN  38           HA       ASN  38  14.190  -6.785   8.773
  324   1HB   ASN  38          1HB       ASN  38  15.704  -4.756   8.483
  325   2HB   ASN  38          2HB       ASN  38  14.234  -3.782   8.432
  326   1HD2  ASN  38          2HD2      ASN  38  16.155  -5.938  10.527
  327   2HD2  ASN  38          1HD2      ASN  38  15.431  -5.440  11.979
  328    H    GLU  39           H        GLU  39  12.083  -5.111   6.562
  329    HA   GLU  39           HA       GLU  39   9.973  -4.884   8.674
  330   1HB   GLU  39          1HB       GLU  39  10.008  -3.842   5.831
  331   2HB   GLU  39          2HB       GLU  39   8.766  -3.519   7.040
  332   1HG   GLU  39          1HG       GLU  39  11.693  -2.792   7.355
  333   2HG   GLU  39          2HG       GLU  39  10.433  -1.666   6.852
  334    H    LEU  40           H        LEU  40  10.781  -6.680   5.762
  335    HA   LEU  40           HA       LEU  40   8.113  -8.064   5.913
  336   1HB   LEU  40          1HB       LEU  40   9.934  -7.344   3.641
  337   2HB   LEU  40          2HB       LEU  40   9.009  -8.838   3.503
  338    HG   LEU  40           HG       LEU  40   6.921  -7.663   3.766
  339   1HD1  LEU  40          1HD1      LEU  40   8.700  -5.372   4.583
  340   2HD1  LEU  40          2HD1      LEU  40   7.107  -5.042   3.904
  341   3HD1  LEU  40          3HD1      LEU  40   7.254  -5.995   5.377
  342   1HD2  LEU  40          1HD2      LEU  40   8.256  -7.541   1.535
  343   2HD2  LEU  40          2HD2      LEU  40   6.880  -6.459   1.736
  344   3HD2  LEU  40          3HD2      LEU  40   8.519  -5.849   1.956
  345    H    SER  41           H        SER  41  10.667  -8.528   7.458
  346    HA   SER  41           HA       SER  41  11.765 -11.051   6.520
  347   1HB   SER  41          1HB       SER  41  13.011 -11.051   8.536
  348   2HB   SER  41          2HB       SER  41  12.852  -9.348   8.119
  349    HG   SER  41           HG       SER  41  11.857 -10.745  10.247
  350    H    HIS  42           H        HIS  42   9.007 -10.127   8.479
  351    HA   HIS  42           HA       HIS  42   8.652 -12.734   9.703
  352   1HB   HIS  42          1HB       HIS  42   7.692 -10.675  10.684
  353   2HB   HIS  42          2HB       HIS  42   6.647 -10.499   9.274
  354    HD1  HIS  42           HD1      HIS  42   4.368 -11.404   9.673
  355    HD2  HIS  42           HD2      HIS  42   7.241 -13.528  11.822
  356    HE1  HIS  42           HE1      HIS  42   3.122 -13.196  10.958
  357    H    PHE  43           H        PHE  43   7.011 -11.059   6.991
  358    HA   PHE  43           HA       PHE  43   5.343 -13.282   6.302
  359   1HB   PHE  43          1HB       PHE  43   6.364 -10.986   4.603
  360   2HB   PHE  43          2HB       PHE  43   5.102 -12.114   4.103
  361    HD1  PHE  43           HD1      PHE  43   3.075 -12.396   5.716
  362    HD2  PHE  43           HD2      PHE  43   5.782  -9.062   5.837
  363    HE1  PHE  43           HE1      PHE  43   1.381 -11.066   6.941
  364    HE2  PHE  43           HE2      PHE  43   4.086  -7.732   7.065
  365    HZ   PHE  43           HZ       PHE  43   1.885  -8.734   7.616
  366    H    LEU  44           H        LEU  44   8.679 -12.545   5.625
  367    HA   LEU  44           HA       LEU  44   9.207 -13.997   3.317
  368   1HB   LEU  44          1HB       LEU  44  10.756 -12.781   5.204
  369   2HB   LEU  44          2HB       LEU  44  11.113 -14.461   5.578
  370    HG   LEU  44           HG       LEU  44  12.749 -13.630   3.985
  371   1HD1  LEU  44          1HD1      LEU  44  11.773 -15.981   3.777
  372   2HD1  LEU  44          2HD1      LEU  44  10.850 -15.369   2.404
  373   3HD1  LEU  44          3HD1      LEU  44  12.612 -15.353   2.359
  374   1HD2  LEU  44          1HD2      LEU  44  10.856 -11.955   3.020
  375   2HD2  LEU  44          2HD2      LEU  44  12.282 -12.407   2.092
  376   3HD2  LEU  44          3HD2      LEU  44  10.747 -13.218   1.794
  377    H    GLU  45           H        GLU  45   7.979 -15.189   6.283
  378    HA   GLU  45           HA       GLU  45   8.884 -17.945   5.897
  379   1HB   GLU  45          1HB       GLU  45   8.442 -16.889   8.153
  380   2HB   GLU  45          2HB       GLU  45   6.725 -16.916   7.752
  381   1HG   GLU  45          1HG       GLU  45   6.992 -19.419   7.332
  382   2HG   GLU  45          2HG       GLU  45   8.585 -19.281   8.077
  383    H    GLU  46           H        GLU  46   5.844 -16.142   5.515
  384    HA   GLU  46           HA       GLU  46   4.458 -18.536   4.508
  385   1HB   GLU  46          1HB       GLU  46   3.500 -15.661   4.533
  386   2HB   GLU  46          2HB       GLU  46   2.509 -17.111   4.365
  387   1HG   GLU  46          1HG       GLU  46   3.440 -17.826   6.646
  388   2HG   GLU  46          2HG       GLU  46   4.033 -16.172   6.800
  389    H    ILE  47           H        ILE  47   6.471 -18.356   2.813
  390    HA   ILE  47           HA       ILE  47   5.417 -16.946   0.372
  391    HB   ILE  47           HB       ILE  47   8.275 -17.776   0.950
  392   1HG1  ILE  47          1HG1      ILE  47   7.676 -15.998   2.493
  393   2HG1  ILE  47          2HG1      ILE  47   8.672 -15.310   1.214
  394   1HG2  ILE  47          1HG2      ILE  47   7.031 -16.050  -1.211
  395   2HG2  ILE  47          2HG2      ILE  47   8.761 -16.314  -0.995
  396   3HG2  ILE  47          3HG2      ILE  47   7.711 -17.663  -1.430
  397   1HD1  ILE  47          1HD1      ILE  47   6.351 -14.812   0.061
  398   2HD1  ILE  47          2HD1      ILE  47   5.726 -14.985   1.699
  399   3HD1  ILE  47          3HD1      ILE  47   6.936 -13.757   1.345
  400    H    LYS  48           H        LYS  48   4.283 -18.565  -0.666
  401    HA   LYS  48           HA       LYS  48   5.455 -21.295  -0.793
  402   1HB   LYS  48          1HB       LYS  48   2.828 -20.365  -1.976
  403   2HB   LYS  48          2HB       LYS  48   3.317 -22.015  -1.592
  404   1HG   LYS  48          1HG       LYS  48   2.915 -19.804   0.450
  405   2HG   LYS  48          2HG       LYS  48   1.756 -21.086   0.106
  406   1HD   LYS  48          1HD       LYS  48   3.669 -22.728   0.633
  407   2HD   LYS  48          2HD       LYS  48   4.506 -21.340   1.330
  408   1HE   LYS  48          1HE       LYS  48   1.821 -22.459   2.170
  409   2HE   LYS  48          2HE       LYS  48   3.309 -22.435   3.116
  410   1HZ   LYS  48          1HZ       LYS  48   3.241 -20.012   3.073
  411   2HZ   LYS  48          2HZ       LYS  48   1.785 -20.056   2.200
  412   3HZ   LYS  48          3HZ       LYS  48   1.844 -20.653   3.789
  413    H    GLU  49           H        GLU  49   4.370 -18.685  -2.985
  414    HA   GLU  49           HA       GLU  49   5.511 -20.123  -5.299
  415   1HB   GLU  49          1HB       GLU  49   3.343 -18.586  -5.180
  416   2HB   GLU  49          2HB       GLU  49   4.500 -17.288  -5.453
  417   1HG   GLU  49          1HG       GLU  49   3.685 -18.012  -7.611
  418   2HG   GLU  49          2HG       GLU  49   5.347 -18.581  -7.456
  419    H    GLN  50           H        GLN  50   7.647 -19.956  -3.985
  420    HA   GLN  50           HA       GLN  50   9.115 -17.680  -3.488
  421   1HB   GLN  50          1HB       GLN  50  10.207 -20.154  -4.856
  422   2HB   GLN  50          2HB       GLN  50  11.134 -18.988  -3.913
  423   1HG   GLN  50          1HG       GLN  50   9.953 -19.575  -1.891
  424   2HG   GLN  50          2HG       GLN  50   8.814 -20.578  -2.788
  425   1HE2  GLN  50          2HE2      GLN  50   9.510 -22.468  -1.476
  426   2HE2  GLN  50          1HE2      GLN  50  10.986 -23.237  -1.810
  427    H    GLU  51           H        GLU  51   8.102 -18.810  -6.615
  428    HA   GLU  51           HA       GLU  51  10.134 -17.370  -8.110
  429   1HB   GLU  51          1HB       GLU  51   7.440 -18.238  -9.178
  430   2HB   GLU  51          2HB       GLU  51   8.947 -18.037 -10.073
  431   1HG   GLU  51          1HG       GLU  51   9.942 -19.889  -8.707
  432   2HG   GLU  51          2HG       GLU  51   8.358 -20.145  -7.976
  433    H    VAL  52           H        VAL  52   7.080 -16.391  -6.701
  434    HA   VAL  52           HA       VAL  52   6.849 -14.003  -8.400
  435    HB   VAL  52           HB       VAL  52   5.645 -14.621  -5.682
  436   1HG1  VAL  52          1HG1      VAL  52   5.134 -12.434  -7.717
  437   2HG1  VAL  52          2HG1      VAL  52   4.029 -12.803  -6.393
  438   3HG1  VAL  52          3HG1      VAL  52   5.662 -12.235  -6.047
  439   1HG2  VAL  52          1HG2      VAL  52   5.025 -16.116  -7.662
  440   2HG2  VAL  52          2HG2      VAL  52   3.684 -15.300  -6.858
  441   3HG2  VAL  52          3HG2      VAL  52   4.302 -14.683  -8.390
  442    H    VAL  53           H        VAL  53   7.939 -14.649  -5.033
  443    HA   VAL  53           HA       VAL  53   8.810 -11.979  -4.558
  444    HB   VAL  53           HB       VAL  53   9.832 -14.597  -3.413
  445   1HG1  VAL  53          1HG1      VAL  53  10.294 -11.707  -2.652
  446   2HG1  VAL  53          2HG1      VAL  53  10.495 -13.020  -1.492
  447   3HG1  VAL  53          3HG1      VAL  53  11.498 -12.964  -2.942
  448   1HG2  VAL  53          1HG2      VAL  53   7.722 -12.609  -2.524
  449   2HG2  VAL  53          2HG2      VAL  53   7.477 -14.302  -2.954
  450   3HG2  VAL  53          3HG2      VAL  53   8.358 -13.884  -1.484
  451    H    ASP  54           H        ASP  54  10.308 -14.750  -6.120
  452    HA   ASP  54           HA       ASP  54  12.983 -13.810  -6.252
  453   1HB   ASP  54          1HB       ASP  54  12.207 -16.111  -6.893
  454   2HB   ASP  54          2HB       ASP  54  11.524 -15.421  -8.366
  455    H    LYS  55           H        LYS  55  10.246 -13.324  -8.504
  456    HA   LYS  55           HA       LYS  55  11.787 -11.706 -10.323
  457   1HB   LYS  55          1HB       LYS  55   8.788 -11.924  -9.891
  458   2HB   LYS  55          2HB       LYS  55   9.524 -11.011 -11.208
  459   1HG   LYS  55          1HG       LYS  55  10.563 -13.017 -12.095
  460   2HG   LYS  55          2HG       LYS  55  10.015 -13.959 -10.709
  461   1HD   LYS  55          1HD       LYS  55   7.653 -13.453 -11.353
  462   2HD   LYS  55          2HD       LYS  55   8.257 -12.642 -12.798
  463   1HE   LYS  55          1HE       LYS  55   7.604 -14.972 -13.295
  464   2HE   LYS  55          2HE       LYS  55   9.336 -14.734 -13.530
  465   1HZ   LYS  55          1HZ       LYS  55   9.716 -15.638 -11.317
  466   2HZ   LYS  55          2HZ       LYS  55   8.051 -15.887 -11.114
  467   3HZ   LYS  55          3HZ       LYS  55   8.900 -16.757 -12.301
  468    H    VAL  56           H        VAL  56  10.095 -10.968  -7.332
  469    HA   VAL  56           HA       VAL  56   9.935  -8.105  -7.720
  470    HB   VAL  56           HB       VAL  56  10.189  -9.806  -5.221
  471   1HG1  VAL  56          1HG1      VAL  56   9.828  -6.830  -5.608
  472   2HG1  VAL  56          2HG1      VAL  56   9.321  -7.647  -4.131
  473   3HG1  VAL  56          3HG1      VAL  56  11.018  -7.661  -4.606
  474   1HG2  VAL  56          1HG2      VAL  56   7.859  -8.383  -6.547
  475   2HG2  VAL  56          2HG2      VAL  56   8.096 -10.128  -6.454
  476   3HG2  VAL  56          3HG2      VAL  56   7.779  -9.202  -4.987
  477    H    MET  57           H        MET  57  12.315 -10.126  -5.957
  478    HA   MET  57           HA       MET  57  14.201  -8.118  -5.446
  479   1HB   MET  57          1HB       MET  57  14.339 -11.089  -5.833
  480   2HB   MET  57          2HB       MET  57  15.865 -10.208  -5.827
  481   1HG   MET  57          1HG       MET  57  15.068 -11.082  -3.560
  482   2HG   MET  57          2HG       MET  57  15.489  -9.372  -3.623
  483   1HE   MET  57          1HE       MET  57  14.277  -8.963  -1.443
  484   2HE   MET  57          2HE       MET  57  12.594  -9.354  -1.100
  485   3HE   MET  57          3HE       MET  57  13.767 -10.651  -1.313
  486    H    GLU  58           H        GLU  58  13.479  -9.753  -8.471
  487    HA   GLU  58           HA       GLU  58  15.849  -8.574  -9.794
  488   1HB   GLU  58          1HB       GLU  58  14.869 -10.909 -10.351
  489   2HB   GLU  58          2HB       GLU  58  13.581 -10.028 -11.174
  490   1HG   GLU  58          1HG       GLU  58  15.279  -8.858 -12.551
  491   2HG   GLU  58          2HG       GLU  58  16.548  -9.788 -11.754
  492    H    THR  59           H        THR  59  12.333  -8.136  -9.693
  493    HA   THR  59           HA       THR  59  12.311  -6.074 -11.733
  494    HB   THR  59           HB       THR  59  10.372  -6.459  -9.424
  495    HG1  THR  59           HG1      THR  59   9.959  -7.399 -12.030
  496   1HG2  THR  59          1HG2      THR  59  10.244  -4.292 -10.679
  497   2HG2  THR  59          2HG2      THR  59   9.971  -5.214 -12.157
  498   3HG2  THR  59          3HG2      THR  59   8.794  -5.279 -10.846
  499    H    LEU  60           H        LEU  60  12.622  -6.004  -8.162
  500    HA   LEU  60           HA       LEU  60  12.816  -3.113  -8.024
  501   1HB   LEU  60          1HB       LEU  60  12.288  -4.422  -6.031
  502   2HB   LEU  60          2HB       LEU  60  13.775  -5.349  -6.207
  503    HG   LEU  60           HG       LEU  60  15.125  -3.371  -5.762
  504   1HD1  LEU  60          1HD1      LEU  60  12.454  -1.969  -5.918
  505   2HD1  LEU  60          2HD1      LEU  60  13.796  -1.257  -5.022
  506   3HD1  LEU  60          3HD1      LEU  60  13.958  -1.568  -6.747
  507   1HD2  LEU  60          1HD2      LEU  60  12.828  -3.799  -3.838
  508   2HD2  LEU  60          2HD2      LEU  60  14.428  -4.537  -3.781
  509   3HD2  LEU  60          3HD2      LEU  60  14.238  -2.816  -3.446
  510    H    ASP  61           H        ASP  61  15.332  -5.671  -7.815
  511    HA   ASP  61           HA       ASP  61  17.563  -3.978  -7.913
  512   1HB   ASP  61          1HB       ASP  61  17.150  -6.735  -9.098
  513   2HB   ASP  61          2HB       ASP  61  18.718  -5.928  -9.077
  514    H    GLU  62           H        GLU  62  15.230  -4.617 -10.371
  515    HA   GLU  62           HA       GLU  62  16.986  -3.446 -12.482
  516   1HB   GLU  62          1HB       GLU  62  14.373  -4.919 -12.517
  517   2HB   GLU  62          2HB       GLU  62  14.972  -4.078 -13.937
  518   1HG   GLU  62          1HG       GLU  62  16.998  -5.436 -13.948
  519   2HG   GLU  62          2HG       GLU  62  16.503  -6.234 -12.455
  520    H    ASP  63           H        ASP  63  16.182  -1.827 -10.521
  521    HA   ASP  63           HA       ASP  63  13.898  -0.252 -10.598
  522   1HB   ASP  63          1HB       ASP  63  16.000   0.077  -9.203
  523   2HB   ASP  63          2HB       ASP  63  16.659   0.962 -10.577
  524    H    GLY  64           H        GLY  64  16.542  -0.383 -12.905
  525   1HA   GLY  64          1HA       GLY  64  16.890   0.588 -14.986
  526   2HA   GLY  64          2HA       GLY  64  15.148   0.330 -15.162
  527    H    ASP  65           H        ASP  65  15.124   2.438 -12.705
  528    HA   ASP  65           HA       ASP  65  15.092   4.814 -14.523
  529   1HB   ASP  65          1HB       ASP  65  13.720   5.826 -12.618
  530   2HB   ASP  65          2HB       ASP  65  12.967   4.508 -13.515
  531    H    GLY  66           H        GLY  66  16.581   3.728 -11.378
  532   1HA   GLY  66          1HA       GLY  66  18.749   4.659 -10.773
  533   2HA   GLY  66          2HA       GLY  66  18.261   6.171 -11.533
  534    H    GLU  67           H        GLU  67  15.505   5.839 -10.283
  535    HA   GLU  67           HA       GLU  67  16.102   6.093  -7.393
  536   1HB   GLU  67          1HB       GLU  67  14.875   8.328  -9.042
  537   2HB   GLU  67          2HB       GLU  67  14.910   8.297  -7.279
  538   1HG   GLU  67          1HG       GLU  67  17.432   8.036  -7.445
  539   2HG   GLU  67          2HG       GLU  67  17.273   8.389  -9.166
  540    H    CYS  68           H        CYS  68  14.415   5.216  -6.207
  541    HA   CYS  68           HA       CYS  68  11.870   4.622  -7.671
  542   1HB   CYS  68          1HB       CYS  68  12.763   3.402  -5.052
  543   2HB   CYS  68          2HB       CYS  68  11.562   2.787  -6.189
  544    HG   CYS  68           HG       CYS  68  13.820   2.680  -7.868
  545    H    ASP  69           H        ASP  69  10.077   5.735  -7.077
  546    HA   ASP  69           HA       ASP  69  10.223   7.580  -4.787
  547   1HB   ASP  69          1HB       ASP  69   8.000   7.071  -6.789
  548   2HB   ASP  69          2HB       ASP  69   8.035   8.381  -5.609
  549    H    PHE  70           H        PHE  70   7.728   7.705  -3.791
  550    HA   PHE  70           HA       PHE  70   7.559   5.330  -2.110
  551   1HB   PHE  70          1HB       PHE  70   7.016   7.820  -1.499
  552   2HB   PHE  70          2HB       PHE  70   5.486   7.537  -2.315
  553    HD1  PHE  70           HD1      PHE  70   4.203   5.309  -1.531
  554    HD2  PHE  70           HD2      PHE  70   7.125   7.433   0.803
  555    HE1  PHE  70           HE1      PHE  70   3.271   4.323   0.538
  556    HE2  PHE  70           HE2      PHE  70   6.180   6.450   2.872
  557    HZ   PHE  70           HZ       PHE  70   4.257   4.891   2.739
  558    H    GLN  71           H        GLN  71   5.735   6.610  -4.863
  559    HA   GLN  71           HA       GLN  71   3.539   4.809  -4.703
  560   1HB   GLN  71          1HB       GLN  71   3.628   6.740  -6.260
  561   2HB   GLN  71          2HB       GLN  71   4.883   5.924  -7.189
  562   1HG   GLN  71          1HG       GLN  71   2.692   5.602  -8.250
  563   2HG   GLN  71          2HG       GLN  71   3.309   4.062  -7.657
  564   1HE2  GLN  71          2HE2      GLN  71   1.620   2.890  -6.749
  565   2HE2  GLN  71          1HE2      GLN  71   0.383   3.542  -5.787
  566    H    GLU  72           H        GLU  72   6.789   4.406  -6.074
  567    HA   GLU  72           HA       GLU  72   6.214   1.780  -7.182
  568   1HB   GLU  72          1HB       GLU  72   8.847   3.148  -6.548
  569   2HB   GLU  72          2HB       GLU  72   8.693   1.630  -7.435
  570   1HG   GLU  72          1HG       GLU  72   7.299   2.772  -9.132
  571   2HG   GLU  72          2HG       GLU  72   7.496   4.292  -8.258
  572    H    PHE  73           H        PHE  73   7.149   2.956  -4.059
  573    HA   PHE  73           HA       PHE  73   8.063   0.328  -3.042
  574   1HB   PHE  73          1HB       PHE  73   9.038   2.235  -1.940
  575   2HB   PHE  73          2HB       PHE  73   7.471   3.018  -1.771
  576    HD1  PHE  73           HD1      PHE  73   8.821  -0.404  -0.960
  577    HD2  PHE  73           HD2      PHE  73   6.763   3.095   0.454
  578    HE1  PHE  73           HE1      PHE  73   8.540  -1.464   1.263
  579    HE2  PHE  73           HE2      PHE  73   6.485   2.032   2.674
  580    HZ   PHE  73           HZ       PHE  73   7.373  -0.246   3.079
  581    H    MET  74           H        MET  74   5.022   2.187  -2.880
  582    HA   MET  74           HA       MET  74   3.817   0.189  -1.165
  583   1HB   MET  74          1HB       MET  74   2.931   2.577  -1.689
  584   2HB   MET  74          2HB       MET  74   2.272   1.856  -3.158
  585   1HG   MET  74          1HG       MET  74   0.483   1.606  -1.670
  586   2HG   MET  74          2HG       MET  74   1.299   0.053  -1.502
  587   1HE   MET  74          1HE       MET  74   0.910  -0.826   0.627
  588   2HE   MET  74          2HE       MET  74   2.674  -0.704   0.663
  589   3HE   MET  74          3HE       MET  74   1.729  -0.278   2.086
  590    H    ALA  75           H        ALA  75   4.411   0.315  -4.653
  591    HA   ALA  75           HA       ALA  75   2.561  -1.876  -5.248
  592   1HB   ALA  75          1HB       ALA  75   4.905  -0.673  -6.748
  593   2HB   ALA  75          2HB       ALA  75   3.836  -1.918  -7.395
  594   3HB   ALA  75          3HB       ALA  75   3.197  -0.319  -7.012
  595    H    PHE  76           H        PHE  76   6.113  -1.671  -4.713
  596    HA   PHE  76           HA       PHE  76   6.504  -4.491  -5.131
  597   1HB   PHE  76          1HB       PHE  76   8.102  -2.435  -3.578
  598   2HB   PHE  76          2HB       PHE  76   8.606  -4.117  -3.708
  599    HD1  PHE  76           HD1      PHE  76   8.378  -5.039  -6.302
  600    HD2  PHE  76           HD2      PHE  76   9.125  -0.979  -5.093
  601    HE1  PHE  76           HE1      PHE  76   9.381  -4.561  -8.509
  602    HE2  PHE  76           HE2      PHE  76  10.129  -0.509  -7.309
  603    HZ   PHE  76           HZ       PHE  76  10.259  -2.301  -9.016
  604    H    VAL  77           H        VAL  77   5.522  -2.621  -2.321
  605    HA   VAL  77           HA       VAL  77   5.864  -4.754  -0.411
  606    HB   VAL  77           HB       VAL  77   4.102  -2.288  -0.440
  607   1HG1  VAL  77          1HG1      VAL  77   4.413  -4.433   1.674
  608   2HG1  VAL  77          2HG1      VAL  77   3.863  -2.801   2.057
  609   3HG1  VAL  77          3HG1      VAL  77   2.918  -3.817   0.969
  610   1HG2  VAL  77          1HG2      VAL  77   6.648  -2.151  -0.227
  611   2HG2  VAL  77          2HG2      VAL  77   5.721  -1.393   1.069
  612   3HG2  VAL  77          3HG2      VAL  77   6.463  -2.973   1.323
  613    H    SER  78           H        SER  78   3.226  -3.832  -2.588
  614    HA   SER  78           HA       SER  78   1.311  -5.688  -1.468
  615   1HB   SER  78          1HB       SER  78  -0.071  -5.116  -3.317
  616   2HB   SER  78          2HB       SER  78   0.833  -3.650  -2.950
  617    HG   SER  78           HG       SER  78   2.138  -4.025  -4.673
  618    H    MET  79           H        MET  79   3.207  -5.820  -4.526
  619    HA   MET  79           HA       MET  79   2.469  -8.376  -5.342
  620   1HB   MET  79          1HB       MET  79   5.200  -7.072  -5.538
  621   2HB   MET  79          2HB       MET  79   4.706  -8.496  -6.451
  622   1HG   MET  79          1HG       MET  79   2.711  -7.045  -7.248
  623   2HG   MET  79          2HG       MET  79   3.656  -5.677  -6.661
  624   1HE   MET  79          1HE       MET  79   5.643  -4.733  -7.624
  625   2HE   MET  79          2HE       MET  79   5.949  -4.848  -9.355
  626   3HE   MET  79          3HE       MET  79   4.354  -4.370  -8.779
  627    H    VAL  80           H        VAL  80   4.935  -7.529  -2.921
  628    HA   VAL  80           HA       VAL  80   5.800 -10.283  -2.597
  629    HB   VAL  80           HB       VAL  80   6.134  -7.892  -0.754
  630   1HG1  VAL  80          1HG1      VAL  80   7.309 -10.677  -0.761
  631   2HG1  VAL  80          2HG1      VAL  80   8.119  -9.330   0.039
  632   3HG1  VAL  80          3HG1      VAL  80   6.511  -9.830   0.565
  633   1HG2  VAL  80          1HG2      VAL  80   7.115  -7.780  -3.115
  634   2HG2  VAL  80          2HG2      VAL  80   8.269  -7.584  -1.793
  635   3HG2  VAL  80          3HG2      VAL  80   8.152  -9.126  -2.643
  636    H    THR  81           H        THR  81   3.573  -8.145  -0.790
  637    HA   THR  81           HA       THR  81   2.968 -10.133   1.216
  638    HB   THR  81           HB       THR  81   1.084  -7.934   0.341
  639    HG1  THR  81           HG1      THR  81   3.166  -7.627   2.217
  640   1HG2  THR  81          1HG2      THR  81   0.502  -9.707   2.110
  641   2HG2  THR  81          2HG2      THR  81   1.722  -8.929   3.119
  642   3HG2  THR  81          3HG2      THR  81   0.310  -8.019   2.582
  643    H    THR  82           H        THR  82   1.458  -9.168  -1.847
  644    HA   THR  82           HA       THR  82  -0.701 -11.090  -1.650
  645    HB   THR  82           HB       THR  82  -1.068 -10.537  -4.051
  646    HG1  THR  82           HG1      THR  82   0.535  -8.558  -4.428
  647   1HG2  THR  82          1HG2      THR  82  -1.873  -9.087  -2.126
  648   2HG2  THR  82          2HG2      THR  82  -0.483  -8.046  -2.438
  649   3HG2  THR  82          3HG2      THR  82  -1.719  -8.262  -3.677
  650    H    ALA  83           H        ALA  83   2.624 -11.279  -2.616
  651    HA   ALA  83           HA       ALA  83   2.560 -13.401  -4.487
  652   1HB   ALA  83          1HB       ALA  83   4.561 -12.857  -2.272
  653   2HB   ALA  83          2HB       ALA  83   4.820 -14.007  -3.581
  654   3HB   ALA  83          3HB       ALA  83   4.661 -12.288  -3.936
  655    H    CYS  84           H        CYS  84   2.076 -13.360  -1.027
  656    HA   CYS  84           HA       CYS  84   2.235 -16.244  -0.679
  657   1HB   CYS  84          1HB       CYS  84   0.770 -14.277   1.097
  658   2HB   CYS  84          2HB       CYS  84   1.453 -15.838   1.553
  659    HG   CYS  84           HG       CYS  84   3.652 -14.754   1.884
  660    H    HIS  85           H        HIS  85   0.514 -17.725  -0.640
  661    HA   HIS  85           HA       HIS  85  -1.703 -17.273  -2.335
  662   1HB   HIS  85          1HB       HIS  85  -1.252 -19.273  -0.109
  663   2HB   HIS  85          2HB       HIS  85  -2.700 -19.294  -1.114
  664    HD1  HIS  85           HD1      HIS  85  -1.107 -18.384  -3.760
  665    HD2  HIS  85           HD2      HIS  85  -0.164 -21.618  -1.304
  666    HE1  HIS  85           HE1      HIS  85   0.243 -19.991  -5.177
  667    H    GLU  86           H        GLU  86  -4.035 -17.924  -1.041
  668    HA   GLU  86           HA       GLU  86  -5.045 -15.517  -0.086
  669   1HB   GLU  86          1HB       GLU  86  -5.908 -18.224   0.966
  670   2HB   GLU  86          2HB       GLU  86  -6.889 -16.763   0.852
  671   1HG   GLU  86          1HG       GLU  86  -6.455 -16.835  -1.667
  672   2HG   GLU  86          2HG       GLU  86  -5.825 -18.463  -1.410
  673    H    PHE  87           H        PHE  87  -3.700 -14.427   1.389
  674    HA   PHE  87           HA       PHE  87  -2.479 -15.611   3.672
  675   1HB   PHE  87          1HB       PHE  87  -2.741 -13.082   4.537
  676   2HB   PHE  87          2HB       PHE  87  -1.590 -13.507   3.272
  677    HD1  PHE  87           HD1      PHE  87  -2.024 -12.967   0.926
  678    HD2  PHE  87           HD2      PHE  87  -4.820 -11.920   4.011
  679    HE1  PHE  87           HE1      PHE  87  -3.181 -11.435  -0.644
  680    HE2  PHE  87           HE2      PHE  87  -5.969 -10.379   2.445
  681    HZ   PHE  87           HZ       PHE  87  -5.156 -10.140   0.117
  682    H    PHE  88           H        PHE  88  -5.763 -14.637   3.069
  683    HA   PHE  88           HA       PHE  88  -6.763 -14.205   5.670
  684   1HB   PHE  88          1HB       PHE  88  -8.108 -15.839   3.495
  685   2HB   PHE  88          2HB       PHE  88  -8.905 -15.021   4.837
  686    HD1  PHE  88           HD1      PHE  88  -8.174 -12.415   5.060
  687    HD2  PHE  88           HD2      PHE  88  -8.148 -14.727   1.436
  688    HE1  PHE  88           HE1      PHE  88  -8.303 -10.326   3.723
  689    HE2  PHE  88           HE2      PHE  88  -8.282 -12.641   0.105
  690    HZ   PHE  88           HZ       PHE  88  -8.361 -10.443   1.247
  691    H    GLU  89           H        GLU  89  -5.711 -17.188   4.154
  692    HA   GLU  89           HA       GLU  89  -6.706 -18.815   6.408
  693   1HB   GLU  89          1HB       GLU  89  -4.996 -19.648   4.045
  694   2HB   GLU  89          2HB       GLU  89  -5.870 -20.716   5.144
  695   1HG   GLU  89          1HG       GLU  89  -7.172 -18.640   3.359
  696   2HG   GLU  89          2HG       GLU  89  -7.087 -20.365   2.999
  697    H    HIS  90           H        HIS  90  -5.063 -17.078   7.565
  698    HA   HIS  90           HA       HIS  90  -2.266 -17.639   7.510
  699   1HB   HIS  90          1HB       HIS  90  -4.035 -16.556   9.722
  700   2HB   HIS  90          2HB       HIS  90  -2.275 -16.608   9.815
  701    HD1  HIS  90           HD1      HIS  90  -1.039 -15.359   7.680
  702    HD2  HIS  90           HD2      HIS  90  -4.977 -14.265   8.500
  703    HE1  HIS  90           HE1      HIS  90  -1.421 -13.138   6.524
  704    H    GLU  91           H        GLU  91  -0.994 -18.975   8.912
  705    HA   GLU  91           HA       GLU  91  -1.949 -21.570   9.419
  706   1HB   GLU  91          1HB       GLU  91   0.316 -19.993  10.656
  707   2HB   GLU  91          2HB       GLU  91   0.006 -21.674  11.092
  708   1HG   GLU  91          1HG       GLU  91   1.673 -21.551   9.288
  709   2HG   GLU  91          2HG       GLU  91   0.194 -22.318   8.709
  710   1H    MET   0          1H        MET   0   6.989  -6.791  13.170
  711   2H    MET   0          2H        MET   0   7.520  -8.398  13.318
  712   3H    MET   0          3H        MET   0   6.073  -7.912  14.057
  713    HA   MET   0           HA       MET   0   7.274  -7.639  15.899
  714   1HB   MET   0          1HB       MET   0   9.131  -8.912  14.854
  715   2HB   MET   0          2HB       MET   0   9.724  -7.419  14.127
  716   1HG   MET   0          1HG       MET   0  10.182  -6.452  16.278
  717   2HG   MET   0          2HG       MET   0   9.332  -7.756  17.108
  718   1HE   MET   0          1HE       MET   0  11.167  -7.948  18.643
  719   2HE   MET   0          2HE       MET   0  12.784  -8.595  18.333
  720   3HE   MET   0          3HE       MET   0  12.404  -6.927  17.915
  721    H    SER   1           H        SER   1   8.867  -5.578  13.421
  722    HA   SER   1           HA       SER   1   9.088  -3.324  15.162
  723   1HB   SER   1          1HB       SER   1   9.791  -2.111  13.256
  724   2HB   SER   1          2HB       SER   1  10.232  -3.769  12.855
  725    HG   SER   1           HG       SER   1   7.802  -2.485  12.125
  726    H    GLU   2           H        GLU   2   7.878  -1.168  14.576
  727    HA   GLU   2           HA       GLU   2   5.095  -1.584  15.104
  728   1HB   GLU   2          1HB       GLU   2   6.408   0.912  13.989
  729   2HB   GLU   2          2HB       GLU   2   4.863   0.824  14.836
  730   1HG   GLU   2          1HG       GLU   2   6.001   0.031  16.867
  731   2HG   GLU   2          2HG       GLU   2   7.552   0.082  16.027
  732    H    LEU   3           H        LEU   3   6.907  -1.022  12.126
  733    HA   LEU   3           HA       LEU   3   4.738  -0.465  10.399
  734   1HB   LEU   3          1HB       LEU   3   7.351  -0.553   9.989
  735   2HB   LEU   3          2HB       LEU   3   7.026  -2.204   9.479
  736    HG   LEU   3           HG       LEU   3   5.579   0.222   8.360
  737   1HD1  LEU   3          1HD1      LEU   3   8.011   0.271   7.850
  738   2HD1  LEU   3          2HD1      LEU   3   7.881  -1.349   7.165
  739   3HD1  LEU   3          3HD1      LEU   3   7.033  -0.002   6.407
  740   1HD2  LEU   3          1HD2      LEU   3   5.669  -2.723   7.666
  741   2HD2  LEU   3          2HD2      LEU   3   4.257  -1.723   7.998
  742   3HD2  LEU   3          3HD2      LEU   3   5.151  -1.512   6.496
  743    H    GLU   4           H        GLU   4   6.224  -3.648  11.131
  744    HA   GLU   4           HA       GLU   4   4.479  -5.241   9.624
  745   1HB   GLU   4          1HB       GLU   4   5.735  -5.847  12.314
  746   2HB   GLU   4          2HB       GLU   4   5.015  -7.054  11.249
  747   1HG   GLU   4          1HG       GLU   4   6.650  -6.683   9.554
  748   2HG   GLU   4          2HG       GLU   4   7.216  -5.200  10.322
  749    H    LYS   5           H        LYS   5   4.095  -4.140  12.991
  750    HA   LYS   5           HA       LYS   5   1.700  -5.385  13.712
  751   1HB   LYS   5          1HB       LYS   5   2.475  -2.510  14.243
  752   2HB   LYS   5          2HB       LYS   5   1.267  -3.427  15.133
  753   1HG   LYS   5          1HG       LYS   5   4.091  -4.469  14.881
  754   2HG   LYS   5          2HG       LYS   5   3.691  -3.267  16.105
  755   1HD   LYS   5          1HD       LYS   5   1.846  -4.804  16.899
  756   2HD   LYS   5          2HD       LYS   5   2.474  -6.028  15.797
  757   1HE   LYS   5          1HE       LYS   5   4.707  -5.797  16.932
  758   2HE   LYS   5          2HE       LYS   5   3.933  -4.748  18.120
  759   1HZ   LYS   5          1HZ       LYS   5   2.270  -6.713  18.294
  760   2HZ   LYS   5          2HZ       LYS   5   3.552  -7.623  17.649
  761   3HZ   LYS   5          3HZ       LYS   5   3.752  -6.789  19.115
  762    H    ALA   6           H        ALA   6   2.164  -2.405  11.854
  763    HA   ALA   6           HA       ALA   6  -0.683  -1.997  11.383
  764   1HB   ALA   6          1HB       ALA   6   1.875  -0.685  10.484
  765   2HB   ALA   6          2HB       ALA   6   0.356  -0.271   9.695
  766   3HB   ALA   6          3HB       ALA   6   0.555   0.004  11.424
  767    H    MET   7           H        MET   7   1.933  -3.580   9.626
  768    HA   MET   7           HA       MET   7   0.608  -3.633   7.087
  769   1HB   MET   7          1HB       MET   7   3.059  -4.404   7.880
  770   2HB   MET   7          2HB       MET   7   2.281  -5.983   7.938
  771   1HG   MET   7          1HG       MET   7   2.616  -4.147   5.561
  772   2HG   MET   7          2HG       MET   7   3.148  -5.819   5.733
  773   1HE   MET   7          1HE       MET   7   1.967  -4.839   3.354
  774   2HE   MET   7          2HE       MET   7   0.322  -5.324   2.948
  775   3HE   MET   7          3HE       MET   7   0.601  -3.804   3.795
  776    H    VAL   8           H        VAL   8   0.609  -5.931   9.806
  777    HA   VAL   8           HA       VAL   8  -1.225  -7.823   8.650
  778    HB   VAL   8           HB       VAL   8  -0.801  -7.248  11.585
  779   1HG1  VAL   8          1HG1      VAL   8  -1.614  -9.714  10.012
  780   2HG1  VAL   8          2HG1      VAL   8  -1.308  -9.686  11.749
  781   3HG1  VAL   8          3HG1      VAL   8  -2.655  -8.767  11.077
  782   1HG2  VAL   8          1HG2      VAL   8   1.365  -7.517  10.410
  783   2HG2  VAL   8          2HG2      VAL   8   1.026  -8.908  11.438
  784   3HG2  VAL   8          3HG2      VAL   8   0.786  -9.020   9.694
  785    H    ALA   9           H        ALA   9  -1.737  -4.903  10.623
  786    HA   ALA   9           HA       ALA   9  -4.469  -5.291  11.263
  787   1HB   ALA   9          1HB       ALA   9  -3.035  -3.416  12.104
  788   2HB   ALA   9          2HB       ALA   9  -3.147  -2.667  10.512
  789   3HB   ALA   9          3HB       ALA   9  -4.597  -2.870  11.494
  790    H    LEU  10           H        LEU  10  -3.023  -3.707   8.420
  791    HA   LEU  10           HA       LEU  10  -5.323  -2.944   7.034
  792   1HB   LEU  10          1HB       LEU  10  -2.757  -4.094   5.937
  793   2HB   LEU  10          2HB       LEU  10  -3.970  -3.254   4.974
  794    HG   LEU  10           HG       LEU  10  -2.539  -2.054   7.366
  795   1HD1  LEU  10          1HD1      LEU  10  -2.011  -1.933   4.395
  796   2HD1  LEU  10          2HD1      LEU  10  -1.509  -0.624   5.461
  797   3HD1  LEU  10          3HD1      LEU  10  -0.874  -2.250   5.707
  798   1HD2  LEU  10          1HD2      LEU  10  -4.655  -1.072   5.457
  799   2HD2  LEU  10          2HD2      LEU  10  -4.505  -0.803   7.194
  800   3HD2  LEU  10          3HD2      LEU  10  -3.474   0.082   6.077
  801    H    ILE  11           H        ILE  11  -3.512  -5.979   6.618
  802    HA   ILE  11           HA       ILE  11  -5.259  -7.261   4.831
  803    HB   ILE  11           HB       ILE  11  -3.710  -8.657   7.024
  804   1HG1  ILE  11          1HG1      ILE  11  -2.177  -7.108   5.989
  805   2HG1  ILE  11          2HG1      ILE  11  -1.846  -8.701   5.318
  806   1HG2  ILE  11          1HG2      ILE  11  -4.618  -9.440   4.245
  807   2HG2  ILE  11          2HG2      ILE  11  -3.472 -10.381   5.198
  808   3HG2  ILE  11          3HG2      ILE  11  -5.122 -10.154   5.776
  809   1HD1  ILE  11          1HD1      ILE  11  -3.496  -8.011   3.431
  810   2HD1  ILE  11          2HD1      ILE  11  -3.251  -6.368   4.023
  811   3HD1  ILE  11          3HD1      ILE  11  -1.882  -7.301   3.421
  812    H    ASP  12           H        ASP  12  -5.336  -7.311   8.420
  813    HA   ASP  12           HA       ASP  12  -7.513  -9.152   8.470
  814   1HB   ASP  12          1HB       ASP  12  -6.113  -8.867  10.448
  815   2HB   ASP  12          2HB       ASP  12  -6.591  -7.174  10.582
  816    H    VAL  13           H        VAL  13  -7.437  -5.572   8.411
  817    HA   VAL  13           HA       VAL  13 -10.311  -5.395   8.860
  818    HB   VAL  13           HB       VAL  13  -8.326  -3.399   7.711
  819   1HG1  VAL  13          1HG1      VAL  13 -11.282  -3.166   8.309
  820   2HG1  VAL  13          2HG1      VAL  13 -10.228  -1.757   8.213
  821   3HG1  VAL  13          3HG1      VAL  13 -10.450  -2.789   6.800
  822   1HG2  VAL  13          1HG2      VAL  13  -8.120  -4.034  10.140
  823   2HG2  VAL  13          2HG2      VAL  13  -8.501  -2.331   9.884
  824   3HG2  VAL  13          3HG2      VAL  13  -9.768  -3.453  10.379
  825    H    PHE  14           H        PHE  14  -8.264  -5.640   5.997
  826    HA   PHE  14           HA       PHE  14 -10.274  -5.103   4.050
  827   1HB   PHE  14          1HB       PHE  14  -7.886  -5.400   3.467
  828   2HB   PHE  14          2HB       PHE  14  -7.994  -7.105   3.904
  829    HD1  PHE  14           HD1      PHE  14  -9.444  -8.652   2.581
  830    HD2  PHE  14           HD2      PHE  14  -8.771  -4.581   1.385
  831    HE1  PHE  14           HE1      PHE  14 -10.272  -9.185   0.304
  832    HE2  PHE  14           HE2      PHE  14  -9.599  -5.116  -0.891
  833    HZ   PHE  14           HZ       PHE  14 -10.348  -7.417  -1.430
  834    H    HIS  15           H        HIS  15  -9.602  -7.919   6.038
  835    HA   HIS  15           HA       HIS  15 -11.470  -9.654   4.615
  836   1HB   HIS  15          1HB       HIS  15  -9.465 -10.465   5.925
  837   2HB   HIS  15          2HB       HIS  15 -10.327 -10.018   7.397
  838    HD1  HIS  15           HD1      HIS  15 -11.290 -11.944   4.235
  839    HD2  HIS  15           HD2      HIS  15 -11.614 -12.244   8.381
  840    HE1  HIS  15           HE1      HIS  15 -12.544 -14.094   4.702
  841    H    GLN  16           H        GLN  16 -11.584  -7.489   7.380
  842    HA   GLN  16           HA       GLN  16 -13.912  -8.402   8.667
  843   1HB   GLN  16          1HB       GLN  16 -12.415  -6.549   9.464
  844   2HB   GLN  16          2HB       GLN  16 -13.147  -5.495   8.254
  845   1HG   GLN  16          1HG       GLN  16 -14.839  -6.988  10.268
  846   2HG   GLN  16          2HG       GLN  16 -14.126  -5.422  10.648
  847   1HE2  GLN  16          2HE2      GLN  16 -17.019  -6.549   9.812
  848   2HE2  GLN  16          1HE2      GLN  16 -17.557  -5.339   8.750
  849    H    TYR  17           H        TYR  17 -13.665  -6.146   5.902
  850    HA   TYR  17           HA       TYR  17 -16.546  -5.866   5.689
  851   1HB   TYR  17          1HB       TYR  17 -14.223  -5.150   3.890
  852   2HB   TYR  17          2HB       TYR  17 -15.895  -4.906   3.384
  853    HD1  TYR  17           HD1      TYR  17 -13.632  -4.230   6.303
  854    HD2  TYR  17           HD2      TYR  17 -16.943  -2.876   3.921
  855    HE1  TYR  17           HE1      TYR  17 -13.706  -2.119   7.603
  856    HE2  TYR  17           HE2      TYR  17 -17.015  -0.766   5.223
  857    HH   TYR  17           HH       TYR  17 -14.746  -0.188   7.914
  858    H    SER  18           H        SER  18 -14.073  -7.798   4.025
  859    HA   SER  18           HA       SER  18 -16.194  -9.180   2.460
  860   1HB   SER  18          1HB       SER  18 -14.481  -9.929   1.042
  861   2HB   SER  18          2HB       SER  18 -13.911  -8.334   1.521
  862    HG   SER  18           HG       SER  18 -12.710  -9.417   3.191
  863    H    GLY  19           H        GLY  19 -16.651  -9.895   5.007
  864   1HA   GLY  19          1HA       GLY  19 -15.290 -12.547   5.373
  865   2HA   GLY  19          2HA       GLY  19 -15.856 -11.548   6.715
  866    H    ARG  20           H        ARG  20 -18.134 -10.868   4.635
  867    HA   ARG  20           HA       ARG  20 -20.188 -12.614   5.718
  868   1HB   ARG  20          1HB       ARG  20 -20.084 -10.877   3.231
  869   2HB   ARG  20          2HB       ARG  20 -21.528 -11.722   3.790
  870   1HG   ARG  20          1HG       ARG  20 -21.431 -10.499   5.926
  871   2HG   ARG  20          2HG       ARG  20 -19.974  -9.663   5.387
  872   1HD   ARG  20          1HD       ARG  20 -21.954  -8.246   5.036
  873   2HD   ARG  20          2HD       ARG  20 -21.237  -8.698   3.490
  874    HE   ARG  20           HE       ARG  20 -23.206 -10.639   4.085
  875   1HH1  ARG  20          1HH1      ARG  20 -24.839  -8.449   5.123
  876   2HH1  ARG  20          2HH1      ARG  20 -25.574  -7.782   3.704
  877   1HH2  ARG  20          1HH2      ARG  20 -23.335  -9.274   1.519
  878   2HH2  ARG  20          2HH2      ARG  20 -24.723  -8.249   1.665
  879    H    GLU  21           H        GLU  21 -18.016 -12.926   2.944
  880    HA   GLU  21           HA       GLU  21 -18.961 -15.728   2.776
  881   1HB   GLU  21          1HB       GLU  21 -19.044 -15.460   0.198
  882   2HB   GLU  21          2HB       GLU  21 -20.412 -14.843   1.123
  883   1HG   GLU  21          1HG       GLU  21 -19.473 -12.576   1.045
  884   2HG   GLU  21          2HG       GLU  21 -18.067 -13.174   0.166
  885    H    GLY  22           H        GLY  22 -16.738 -13.292   1.393
  886   1HA   GLY  22          1HA       GLY  22 -14.494 -13.529   0.723
  887   2HA   GLY  22          2HA       GLY  22 -14.370 -14.675   2.050
  888    H    ASP  23           H        ASP  23 -16.786 -15.702  -0.049
  889    HA   ASP  23           HA       ASP  23 -15.569 -18.118  -0.771
  890   1HB   ASP  23          1HB       ASP  23 -17.977 -17.619  -1.144
  891   2HB   ASP  23          2HB       ASP  23 -17.534 -16.531  -2.459
  892    H    LYS  24           H        LYS  24 -15.899 -15.296  -2.955
  893    HA   LYS  24           HA       LYS  24 -13.605 -16.287  -4.544
  894   1HB   LYS  24          1HB       LYS  24 -15.558 -13.995  -4.880
  895   2HB   LYS  24          2HB       LYS  24 -14.146 -14.190  -5.921
  896   1HG   LYS  24          1HG       LYS  24 -14.910 -16.446  -6.552
  897   2HG   LYS  24          2HG       LYS  24 -16.317 -16.267  -5.503
  898   1HD   LYS  24          1HD       LYS  24 -16.873 -14.167  -6.867
  899   2HD   LYS  24          2HD       LYS  24 -15.671 -14.735  -8.027
  900   1HE   LYS  24          1HE       LYS  24 -16.964 -16.979  -7.971
  901   2HE   LYS  24          2HE       LYS  24 -18.262 -16.053  -7.217
  902   1HZ   LYS  24          1HZ       LYS  24 -17.189 -14.715  -9.490
  903   2HZ   LYS  24          2HZ       LYS  24 -17.754 -16.263  -9.898
  904   3HZ   LYS  24          3HZ       LYS  24 -18.796 -15.150  -9.155
  905    H    HIS  25           H        HIS  25 -12.162 -14.205  -5.239
  906    HA   HIS  25           HA       HIS  25 -11.429 -12.684  -2.757
  907   1HB   HIS  25          1HB       HIS  25  -9.800 -14.507  -3.078
  908   2HB   HIS  25          2HB       HIS  25  -9.545 -14.000  -4.748
  909    HD1  HIS  25           HD1      HIS  25 -10.007 -11.108  -2.600
  910    HD2  HIS  25           HD2      HIS  25  -6.786 -13.535  -3.657
  911    HE1  HIS  25           HE1      HIS  25  -7.912  -9.820  -1.996
  912    H    LYS  26           H        LYS  26 -13.126 -11.648  -4.618
  913    HA   LYS  26           HA       LYS  26 -11.430  -9.659  -6.071
  914   1HB   LYS  26          1HB       LYS  26 -14.038 -10.854  -7.048
  915   2HB   LYS  26          2HB       LYS  26 -13.063  -9.657  -7.894
  916   1HG   LYS  26          1HG       LYS  26 -12.023 -12.396  -7.116
  917   2HG   LYS  26          2HG       LYS  26 -12.751 -12.051  -8.684
  918   1HD   LYS  26          1HD       LYS  26 -11.003 -10.121  -8.826
  919   2HD   LYS  26          2HD       LYS  26 -10.176 -10.981  -7.527
  920   1HE   LYS  26          1HE       LYS  26 -10.919 -12.136 -10.231
  921   2HE   LYS  26          2HE       LYS  26  -9.296 -11.692  -9.705
  922   1HZ   LYS  26          1HZ       LYS  26 -10.407 -13.357  -7.760
  923   2HZ   LYS  26          2HZ       LYS  26 -10.670 -14.095  -9.263
  924   3HZ   LYS  26          3HZ       LYS  26  -9.093 -13.678  -8.787
  925    H    LEU  27           H        LEU  27 -12.210  -7.533  -6.035
  926    HA   LEU  27           HA       LEU  27 -14.676  -7.029  -4.380
  927   1HB   LEU  27          1HB       LEU  27 -12.041  -6.424  -3.655
  928   2HB   LEU  27          2HB       LEU  27 -12.630  -4.896  -4.299
  929    HG   LEU  27           HG       LEU  27 -14.097  -6.534  -2.199
  930   1HD1  LEU  27          1HD1      LEU  27 -12.286  -4.124  -1.912
  931   2HD1  LEU  27          2HD1      LEU  27 -13.326  -4.752  -0.632
  932   3HD1  LEU  27          3HD1      LEU  27 -12.005  -5.738  -1.259
  933   1HD2  LEU  27          1HD2      LEU  27 -14.476  -3.759  -3.361
  934   2HD2  LEU  27          2HD2      LEU  27 -15.609  -5.107  -3.420
  935   3HD2  LEU  27          3HD2      LEU  27 -15.274  -4.305  -1.887
  936    H    LYS  28           H        LYS  28 -16.042  -5.404  -5.200
  937    HA   LYS  28           HA       LYS  28 -15.429  -4.563  -7.976
  938   1HB   LYS  28          1HB       LYS  28 -17.966  -4.512  -6.322
  939   2HB   LYS  28          2HB       LYS  28 -17.854  -3.758  -7.912
  940   1HG   LYS  28          1HG       LYS  28 -17.192  -5.925  -8.895
  941   2HG   LYS  28          2HG       LYS  28 -17.313  -6.681  -7.306
  942   1HD   LYS  28          1HD       LYS  28 -19.737  -5.804  -7.265
  943   2HD   LYS  28          2HD       LYS  28 -19.532  -5.517  -8.993
  944   1HE   LYS  28          1HE       LYS  28 -18.890  -7.911  -9.278
  945   2HE   LYS  28          2HE       LYS  28 -19.218  -8.173  -7.565
  946   1HZ   LYS  28          1HZ       LYS  28 -21.262  -6.974  -9.320
  947   2HZ   LYS  28          2HZ       LYS  28 -21.063  -8.661  -9.256
  948   3HZ   LYS  28          3HZ       LYS  28 -21.468  -7.796  -7.851
  949    H    LYS  29           H        LYS  29 -15.823  -2.300  -8.609
  950    HA   LYS  29           HA       LYS  29 -14.498  -0.410  -6.913
  951   1HB   LYS  29          1HB       LYS  29 -15.538   1.271  -8.572
  952   2HB   LYS  29          2HB       LYS  29 -14.436   0.057  -9.215
  953   1HG   LYS  29          1HG       LYS  29 -16.150  -1.191 -10.201
  954   2HG   LYS  29          2HG       LYS  29 -17.386  -0.534  -9.134
  955   1HD   LYS  29          1HD       LYS  29 -17.495   1.511 -10.298
  956   2HD   LYS  29          2HD       LYS  29 -15.931   1.262 -11.071
  957   1HE   LYS  29          1HE       LYS  29 -18.052   0.895 -12.510
  958   2HE   LYS  29          2HE       LYS  29 -16.797  -0.342 -12.574
  959   1HZ   LYS  29          1HZ       LYS  29 -18.928  -0.569 -10.567
  960   2HZ   LYS  29          2HZ       LYS  29 -19.266  -0.997 -12.176
  961   3HZ   LYS  29          3HZ       LYS  29 -18.029  -1.792 -11.330
  962    H    SER  30           H        SER  30 -17.938  -1.052  -7.502
  963    HA   SER  30           HA       SER  30 -19.026   1.202  -6.179
  964   1HB   SER  30          1HB       SER  30 -20.439  -0.219  -7.510
  965   2HB   SER  30          2HB       SER  30 -20.092  -1.610  -6.487
  966    HG   SER  30           HG       SER  30 -22.120  -0.309  -6.137
  967    H    GLU  31           H        GLU  31 -18.159  -1.998  -4.846
  968    HA   GLU  31           HA       GLU  31 -19.082  -1.209  -2.208
  969   1HB   GLU  31          1HB       GLU  31 -17.277  -3.562  -2.862
  970   2HB   GLU  31          2HB       GLU  31 -18.300  -3.375  -1.439
  971   1HG   GLU  31          1HG       GLU  31 -19.318  -3.538  -4.292
  972   2HG   GLU  31          2HG       GLU  31 -19.323  -4.875  -3.141
  973    H    LEU  32           H        LEU  32 -16.027  -1.314  -3.927
  974    HA   LEU  32           HA       LEU  32 -14.312  -0.828  -1.673
  975   1HB   LEU  32          1HB       LEU  32 -13.486  -1.595  -3.909
  976   2HB   LEU  32          2HB       LEU  32 -13.908  -0.019  -4.575
  977    HG   LEU  32           HG       LEU  32 -12.354   1.057  -2.957
  978   1HD1  LEU  32          1HD1      LEU  32 -12.053  -1.798  -2.062
  979   2HD1  LEU  32          2HD1      LEU  32 -10.651  -0.737  -1.970
  980   3HD1  LEU  32          3HD1      LEU  32 -12.122  -0.323  -1.099
  981   1HD2  LEU  32          1HD2      LEU  32 -11.650   0.346  -5.267
  982   2HD2  LEU  32          2HD2      LEU  32 -10.319   0.409  -4.111
  983   3HD2  LEU  32          3HD2      LEU  32 -11.021  -1.145  -4.564
  984    H    LYS  33           H        LYS  33 -15.979   1.387  -3.947
  985    HA   LYS  33           HA       LYS  33 -14.879   3.791  -3.046
  986   1HB   LYS  33          1HB       LYS  33 -16.567   3.531  -4.901
  987   2HB   LYS  33          2HB       LYS  33 -17.817   3.355  -3.669
  988   1HG   LYS  33          1HG       LYS  33 -17.349   5.574  -2.800
  989   2HG   LYS  33          2HG       LYS  33 -15.970   5.748  -3.887
  990   1HD   LYS  33          1HD       LYS  33 -17.470   5.611  -5.835
  991   2HD   LYS  33          2HD       LYS  33 -18.856   5.411  -4.761
  992   1HE   LYS  33          1HE       LYS  33 -18.742   7.743  -5.418
  993   2HE   LYS  33          2HE       LYS  33 -18.285   7.626  -3.718
  994   1HZ   LYS  33          1HZ       LYS  33 -16.216   7.478  -5.804
  995   2HZ   LYS  33          2HZ       LYS  33 -16.831   8.991  -5.338
  996   3HZ   LYS  33          3HZ       LYS  33 -16.079   7.986  -4.192
  997    H    GLU  34           H        GLU  34 -17.846   2.241  -1.805
  998    HA   GLU  34           HA       GLU  34 -18.361   3.941   0.344
  999   1HB   GLU  34          1HB       GLU  34 -18.619   0.922   0.234
 1000   2HB   GLU  34          2HB       GLU  34 -19.292   1.910   1.532
 1001   1HG   GLU  34          1HG       GLU  34 -20.704   3.110  -0.019
 1002   2HG   GLU  34          2HG       GLU  34 -19.921   2.341  -1.400
 1003    H    LEU  35           H        LEU  35 -15.837   1.455   0.144
 1004    HA   LEU  35           HA       LEU  35 -15.079   1.601   2.937
 1005   1HB   LEU  35          1HB       LEU  35 -14.451  -0.264   1.354
 1006   2HB   LEU  35          2HB       LEU  35 -13.329   0.843   0.574
 1007    HG   LEU  35           HG       LEU  35 -13.086   0.605   3.557
 1008   1HD1  LEU  35          1HD1      LEU  35 -13.417  -1.747   2.885
 1009   2HD1  LEU  35          2HD1      LEU  35 -12.135  -1.584   1.686
 1010   3HD1  LEU  35          3HD1      LEU  35 -11.757  -1.456   3.404
 1011   1HD2  LEU  35          1HD2      LEU  35 -11.122   0.742   1.241
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.519   2.037   2.368
 1013   3HD2  LEU  35          3HD2      LEU  35 -10.644   0.616   2.931
 1014    H    ILE  36           H        ILE  36 -13.792   3.242   0.009
 1015    HA   ILE  36           HA       ILE  36 -11.732   4.745   1.246
 1016    HB   ILE  36           HB       ILE  36 -13.583   5.713  -0.940
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.212   3.823  -1.019
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.858   3.493  -1.556
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.859   7.284   0.130
 1020   2HG2  ILE  36          2HG2      ILE  36 -10.624   6.220  -0.539
 1021   3HG2  ILE  36          3HG2      ILE  36 -11.730   7.071  -1.615
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.510   5.468  -3.194
 1023   2HD1  ILE  36          2HD1      ILE  36 -10.793   5.287  -2.832
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.688   3.951  -3.557
 1025    H    ASN  37           H        ASN  37 -15.226   5.300   1.113
 1026    HA   ASN  37           HA       ASN  37 -15.167   7.981   2.093
 1027   1HB   ASN  37          1HB       ASN  37 -17.313   5.858   2.070
 1028   2HB   ASN  37          2HB       ASN  37 -17.602   7.493   2.669
 1029   1HD2  ASN  37          2HD2      ASN  37 -16.105   9.023   0.838
 1030   2HD2  ASN  37          1HD2      ASN  37 -16.755   8.835  -0.718
 1031    H    ASN  38           H        ASN  38 -15.054   4.897   3.818
 1032    HA   ASN  38           HA       ASN  38 -15.445   6.362   6.405
 1033   1HB   ASN  38          1HB       ASN  38 -16.882   4.340   5.825
 1034   2HB   ASN  38          2HB       ASN  38 -15.422   3.367   6.002
 1035   1HD2  ASN  38          2HD2      ASN  38 -17.674   5.482   7.786
 1036   2HD2  ASN  38          1HD2      ASN  38 -17.203   4.956   9.330
 1037    H    GLU  39           H        GLU  39 -12.991   4.732   4.547
 1038    HA   GLU  39           HA       GLU  39 -11.265   4.463   6.979
 1039   1HB   GLU  39          1HB       GLU  39 -10.820   3.476   4.150
 1040   2HB   GLU  39          2HB       GLU  39  -9.797   3.131   5.544
 1041   1HG   GLU  39          1HG       GLU  39 -12.733   2.397   5.349
 1042   2HG   GLU  39          2HG       GLU  39 -11.402   1.281   5.043
 1043    H    LEU  40           H        LEU  40 -11.579   6.316   4.008
 1044    HA   LEU  40           HA       LEU  40  -8.978   7.696   4.632
 1045   1HB   LEU  40          1HB       LEU  40 -10.389   7.021   2.072
 1046   2HB   LEU  40          2HB       LEU  40  -9.459   8.518   2.121
 1047    HG   LEU  40           HG       LEU  40  -7.441   7.336   2.708
 1048   1HD1  LEU  40          1HD1      LEU  40  -9.325   5.031   3.170
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.639   4.714   2.762
 1050   3HD1  LEU  40          3HD1      LEU  40  -8.034   5.638   4.207
 1051   1HD2  LEU  40          1HD2      LEU  40  -8.382   7.259   0.282
 1052   2HD2  LEU  40          2HD2      LEU  40  -7.056   6.173   0.691
 1053   3HD2  LEU  40          3HD2      LEU  40  -8.707   5.559   0.620
 1054    H    SER  41           H        SER  41 -11.756   8.130   5.734
 1055    HA   SER  41           HA       SER  41 -12.689  10.672   4.675
 1056   1HB   SER  41          1HB       SER  41 -14.255  10.632   6.452
 1057   2HB   SER  41          2HB       SER  41 -14.024   8.937   6.033
 1058    HG   SER  41           HG       SER  41 -13.405  10.292   8.326
 1059    H    HIS  42           H        HIS  42 -10.297   9.708   7.050
 1060    HA   HIS  42           HA       HIS  42 -10.160  12.290   8.367
 1061   1HB   HIS  42          1HB       HIS  42  -9.372  10.213   9.456
 1062   2HB   HIS  42          2HB       HIS  42  -8.105  10.064   8.238
 1063    HD1  HIS  42           HD1      HIS  42  -5.928  10.960   9.031
 1064    HD2  HIS  42           HD2      HIS  42  -9.127  13.042  10.708
 1065    HE1  HIS  42           HE1      HIS  42  -4.921  12.727  10.542
 1066    H    PHE  43           H        PHE  43  -8.081  10.669   5.937
 1067    HA   PHE  43           HA       PHE  43  -6.329  12.904   5.582
 1068   1HB   PHE  43          1HB       PHE  43  -7.042  10.643   3.691
 1069   2HB   PHE  43          2HB       PHE  43  -5.718  11.780   3.433
 1070    HD1  PHE  43           HD1      PHE  43  -3.991  12.030   5.369
 1071    HD2  PHE  43           HD2      PHE  43  -6.670   8.695   4.968
 1072    HE1  PHE  43           HE1      PHE  43  -2.523  10.676   6.835
 1073    HE2  PHE  43           HE2      PHE  43  -5.200   7.340   6.437
 1074    HZ   PHE  43           HZ       PHE  43  -3.127   8.330   7.370
 1075    H    LEU  44           H        LEU  44  -9.501  12.182   4.339
 1076    HA   LEU  44           HA       LEU  44  -9.639  13.679   2.004
 1077   1HB   LEU  44          1HB       LEU  44 -11.478  12.427   3.581
 1078   2HB   LEU  44          2HB       LEU  44 -11.898  14.099   3.922
 1079    HG   LEU  44           HG       LEU  44 -13.240  13.300   2.061
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.251  15.655   2.065
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.109  15.070   0.855
 1082   3HD1  LEU  44          3HD1      LEU  44 -12.838  15.055   0.515
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.208  11.644   1.395
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.459  12.115   0.250
 1085   3HD2  LEU  44          3HD2      LEU  44 -10.899  12.931   0.230
 1086    H    GLU  45           H        GLU  45  -8.930  14.812   5.157
 1087    HA   GLU  45           HA       GLU  45  -9.765  17.576   4.678
 1088   1HB   GLU  45          1HB       GLU  45  -9.705  16.475   6.955
 1089   2HB   GLU  45          2HB       GLU  45  -7.946  16.510   6.849
 1090   1HG   GLU  45          1HG       GLU  45  -8.145  19.021   6.440
 1091   2HG   GLU  45          2HG       GLU  45  -9.840  18.868   6.903
 1092    H    GLU  46           H        GLU  46  -6.699  15.779   4.777
 1093    HA   GLU  46           HA       GLU  46  -5.171  18.192   4.064
 1094   1HB   GLU  46          1HB       GLU  46  -4.222  15.318   4.194
 1095   2HB   GLU  46          2HB       GLU  46  -3.221  16.771   4.223
 1096   1HG   GLU  46          1HG       GLU  46  -4.524  17.440   6.329
 1097   2HG   GLU  46          2HG       GLU  46  -5.130  15.784   6.349
 1098    H    ILE  47           H        ILE  47  -6.870  18.047   2.053
 1099    HA   ILE  47           HA       ILE  47  -5.416  16.684  -0.204
 1100    HB   ILE  47           HB       ILE  47  -8.333  17.504  -0.098
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.996  15.696   1.488
 1102   2HG1  ILE  47          2HG1      ILE  47  -8.762  15.034   0.047
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.738  15.820  -2.052
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.481  16.081  -2.125
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.378  17.437  -2.351
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.278  14.558  -0.708
 1107   2HD1  ILE  47          2HD1      ILE  47  -5.938  14.698   1.014
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.068  13.477   0.438
 1109    H    LYS  48           H        LYS  48  -4.129  18.324  -1.005
 1110    HA   LYS  48           HA       LYS  48  -5.272  21.056  -1.274
 1111   1HB   LYS  48          1HB       LYS  48  -2.480  20.149  -2.017
 1112   2HB   LYS  48          2HB       LYS  48  -3.031  21.791  -1.688
 1113   1HG   LYS  48          1HG       LYS  48  -2.972  19.540   0.349
 1114   2HG   LYS  48          2HG       LYS  48  -1.775  20.828   0.229
 1115   1HD   LYS  48          1HD       LYS  48  -3.755  22.460   0.459
 1116   2HD   LYS  48          2HD       LYS  48  -4.693  21.059   0.979
 1117   1HE   LYS  48          1HE       LYS  48  -2.190  22.160   2.280
 1118   2HE   LYS  48          2HE       LYS  48  -3.816  22.118   2.962
 1119   1HZ   LYS  48          1HZ       LYS  48  -3.735  19.696   2.883
 1120   2HZ   LYS  48          2HZ       LYS  48  -2.152  19.757   2.268
 1121   3HZ   LYS  48          3HZ       LYS  48  -2.480  20.323   3.837
 1122    H    GLU  49           H        GLU  49  -3.826  18.489  -3.303
 1123    HA   GLU  49           HA       GLU  49  -4.566  19.972  -5.746
 1124   1HB   GLU  49          1HB       GLU  49  -2.444  18.433  -5.296
 1125   2HB   GLU  49          2HB       GLU  49  -3.534  17.141  -5.785
 1126   1HG   GLU  49          1HG       GLU  49  -2.371  17.907  -7.760
 1127   2HG   GLU  49          2HG       GLU  49  -4.037  18.473  -7.876
 1128    H    GLN  50           H        GLN  50  -6.892  19.780  -4.814
 1129    HA   GLN  50           HA       GLN  50  -8.415  17.495  -4.615
 1130   1HB   GLN  50          1HB       GLN  50  -9.270  19.997  -6.098
 1131   2HB   GLN  50          2HB       GLN  50 -10.338  18.812  -5.348
 1132   1HG   GLN  50          1HG       GLN  50  -9.516  19.359  -3.146
 1133   2HG   GLN  50          2HG       GLN  50  -8.245  20.379  -3.818
 1134   1HE2  GLN  50          2HE2      GLN  50  -9.158  22.243  -2.605
 1135   2HE2  GLN  50          1HE2      GLN  50 -10.559  23.019  -3.168
 1136    H    GLU  51           H        GLU  51  -6.895  18.686  -7.505
 1137    HA   GLU  51           HA       GLU  51  -8.644  17.276  -9.348
 1138   1HB   GLU  51          1HB       GLU  51  -5.810  18.165  -9.931
 1139   2HB   GLU  51          2HB       GLU  51  -7.145  17.982 -11.070
 1140   1HG   GLU  51          1HG       GLU  51  -8.361  19.807  -9.855
 1141   2HG   GLU  51          2HG       GLU  51  -6.923  20.048  -8.863
 1142    H    VAL  52           H        VAL  52  -5.866  16.269  -7.465
 1143    HA   VAL  52           HA       VAL  52  -5.345  13.915  -9.147
 1144    HB   VAL  52           HB       VAL  52  -4.617  14.480  -6.254
 1145   1HG1  VAL  52          1HG1      VAL  52  -3.765  12.332  -8.216
 1146   2HG1  VAL  52          2HG1      VAL  52  -2.899  12.675  -6.719
 1147   3HG1  VAL  52          3HG1      VAL  52  -4.565  12.101  -6.663
 1148   1HG2  VAL  52          1HG2      VAL  52  -3.678  16.012  -8.072
 1149   2HG2  VAL  52          2HG2      VAL  52  -2.488  15.181  -7.071
 1150   3HG2  VAL  52          3HG2      VAL  52  -2.838  14.594  -8.696
 1151    H    VAL  53           H        VAL  53  -6.987  14.495  -5.999
 1152    HA   VAL  53           HA       VAL  53  -7.918  11.816  -5.730
 1153    HB   VAL  53           HB       VAL  53  -9.126  14.412  -4.722
 1154   1HG1  VAL  53          1HG1      VAL  53  -9.701  11.507  -4.106
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.097  12.798  -2.971
 1156   3HG1  VAL  53          3HG1      VAL  53 -10.842  12.770  -4.569
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.188  12.406  -3.530
 1158   2HG2  VAL  53          2HG2      VAL  53  -6.880  14.108  -3.879
 1159   3HG2  VAL  53          3HG2      VAL  53  -7.994  13.660  -2.587
 1160    H    ASP  54           H        ASP  54  -9.140  14.618  -7.467
 1161    HA   ASP  54           HA       ASP  54 -11.753  13.682  -8.064
 1162   1HB   ASP  54          1HB       ASP  54 -10.887  15.994  -8.522
 1163   2HB   ASP  54          2HB       ASP  54  -9.964  15.333  -9.872
 1164    H    LYS  55           H        LYS  55  -8.675  13.239  -9.834
 1165    HA   LYS  55           HA       LYS  55  -9.883  11.658 -11.917
 1166   1HB   LYS  55          1HB       LYS  55  -7.001  11.867 -10.983
 1167   2HB   LYS  55          2HB       LYS  55  -7.502  10.980 -12.423
 1168   1HG   LYS  55          1HG       LYS  55  -8.383  13.004 -13.433
 1169   2HG   LYS  55          2HG       LYS  55  -8.078  13.918 -11.956
 1170   1HD   LYS  55          1HD       LYS  55  -5.641  13.424 -12.203
 1171   2HD   LYS  55          2HD       LYS  55  -5.990  12.642 -13.745
 1172   1HE   LYS  55          1HE       LYS  55  -5.270  14.980 -14.080
 1173   2HE   LYS  55          2HE       LYS  55  -6.937  14.748 -14.607
 1174   1HZ   LYS  55          1HZ       LYS  55  -7.687  15.608 -12.472
 1175   2HZ   LYS  55          2HZ       LYS  55  -6.080  15.853 -11.988
 1176   3HZ   LYS  55          3HZ       LYS  55  -6.721  16.746 -13.283
 1177    H    VAL  56           H        VAL  56  -8.716  10.861  -8.699
 1178    HA   VAL  56           HA       VAL  56  -8.484   8.006  -9.111
 1179    HB   VAL  56           HB       VAL  56  -9.160   9.658  -6.657
 1180   1HG1  VAL  56          1HG1      VAL  56  -8.729   6.689  -7.036
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.480   7.477  -5.478
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.073   7.500  -6.232
 1183   1HG2  VAL  56          1HG2      VAL  56  -6.635   8.261  -7.600
 1184   2HG2  VAL  56          2HG2      VAL  56  -6.890  10.004  -7.514
 1185   3HG2  VAL  56          3HG2      VAL  56  -6.821   9.048  -6.033
 1186    H    MET  57           H        MET  57 -11.133   9.992  -7.733
 1187    HA   MET  57           HA       MET  57 -13.071   7.975  -7.586
 1188   1HB   MET  57          1HB       MET  57 -13.151  10.953  -7.932
 1189   2HB   MET  57          2HB       MET  57 -14.653  10.072  -8.200
 1190   1HG   MET  57          1HG       MET  57 -14.252  10.902  -5.815
 1191   2HG   MET  57          2HG       MET  57 -14.651   9.193  -5.981
 1192   1HE   MET  57          1HE       MET  57 -13.821   8.741  -3.637
 1193   2HE   MET  57          2HE       MET  57 -12.221   9.125  -3.008
 1194   3HE   MET  57          3HE       MET  57 -13.345  10.427  -3.390
 1195    H    GLU  58           H        GLU  58 -11.855   9.669 -10.414
 1196    HA   GLU  58           HA       GLU  58 -13.967   8.517 -12.139
 1197   1HB   GLU  58          1HB       GLU  58 -12.914  10.862 -12.478
 1198   2HB   GLU  58          2HB       GLU  58 -11.504   9.997 -13.090
 1199   1HG   GLU  58          1HG       GLU  58 -12.942   8.855 -14.755
 1200   2HG   GLU  58          2HG       GLU  58 -14.330   9.769 -14.164
 1201    H    THR  59           H        THR  59 -10.517   8.077 -11.457
 1202    HA   THR  59           HA       THR  59 -10.146   6.055 -13.504
 1203    HB   THR  59           HB       THR  59  -8.623   6.394 -10.895
 1204    HG1  THR  59           HG1      THR  59  -7.781   7.385 -13.376
 1205   1HG2  THR  59          1HG2      THR  59  -8.281   4.252 -12.153
 1206   2HG2  THR  59          2HG2      THR  59  -7.765   5.203 -13.546
 1207   3HG2  THR  59          3HG2      THR  59  -6.825   5.242 -12.054
 1208    H    LEU  60           H        LEU  60 -11.052   5.915 -10.038
 1209    HA   LEU  60           HA       LEU  60 -11.258   3.021  -9.991
 1210   1HB   LEU  60          1HB       LEU  60 -11.076   4.291  -7.913
 1211   2HB   LEU  60          2HB       LEU  60 -12.515   5.221  -8.318
 1212    HG   LEU  60           HG       LEU  60 -13.915   3.236  -8.145
 1213   1HD1  LEU  60          1HD1      LEU  60 -11.251   1.836  -7.877
 1214   2HD1  LEU  60          2HD1      LEU  60 -12.723   1.107  -7.233
 1215   3HD1  LEU  60          3HD1      LEU  60 -12.593   1.452  -8.955
 1216   1HD2  LEU  60          1HD2      LEU  60 -11.974   3.625  -5.854
 1217   2HD2  LEU  60          2HD2      LEU  60 -13.564   4.362  -6.052
 1218   3HD2  LEU  60          3HD2      LEU  60 -13.427   2.635  -5.724
 1219    H    ASP  61           H        ASP  61 -13.781   5.576 -10.158
 1220    HA   ASP  61           HA       ASP  61 -15.958   3.886 -10.663
 1221   1HB   ASP  61          1HB       ASP  61 -15.360   6.665 -11.708
 1222   2HB   ASP  61          2HB       ASP  61 -16.907   5.858 -11.966
 1223    H    GLU  62           H        GLU  62 -13.248   4.571 -12.680
 1224    HA   GLU  62           HA       GLU  62 -14.617   3.463 -15.094
 1225   1HB   GLU  62          1HB       GLU  62 -12.042   4.916 -14.643
 1226   2HB   GLU  62          2HB       GLU  62 -12.391   4.102 -16.160
 1227   1HG   GLU  62          1HG       GLU  62 -14.391   5.461 -16.486
 1228   2HG   GLU  62          2HG       GLU  62 -14.157   6.230 -14.917
 1229    H    ASP  63           H        ASP  63 -14.153   1.785 -13.042
 1230    HA   ASP  63           HA       ASP  63 -11.874   0.230 -12.784
 1231   1HB   ASP  63          1HB       ASP  63 -14.187  -0.144 -11.748
 1232   2HB   ASP  63          2HB       ASP  63 -14.603  -1.003 -13.229
 1233    H    GLY  64           H        GLY  64 -14.103   0.390 -15.480
 1234   1HA   GLY  64          1HA       GLY  64 -14.085  -0.535 -17.616
 1235   2HA   GLY  64          2HA       GLY  64 -12.345  -0.296 -17.498
 1236    H    ASP  65           H        ASP  65 -12.728  -2.436 -15.100
 1237    HA   ASP  65           HA       ASP  65 -12.386  -4.780 -16.932
 1238   1HB   ASP  65          1HB       ASP  65 -11.350  -5.825 -14.845
 1239   2HB   ASP  65          2HB       ASP  65 -10.461  -4.489 -15.577
 1240    H    GLY  66           H        GLY  66 -14.384  -3.752 -14.065
 1241   1HA   GLY  66          1HA       GLY  66 -16.616  -4.688 -13.852
 1242   2HA   GLY  66          2HA       GLY  66 -16.015  -6.199 -14.532
 1243    H    GLU  67           H        GLU  67 -13.501  -5.884 -12.843
 1244    HA   GLU  67           HA       GLU  67 -14.574  -6.194 -10.101
 1245   1HB   GLU  67          1HB       GLU  67 -13.081  -8.396 -11.563
 1246   2HB   GLU  67          2HB       GLU  67 -13.413  -8.400  -9.831
 1247   1HG   GLU  67          1HG       GLU  67 -15.871  -8.136 -10.414
 1248   2HG   GLU  67          2HG       GLU  67 -15.424  -8.455 -12.090
 1249    H    CYS  68           H        CYS  68 -13.113  -5.341  -8.631
 1250    HA   CYS  68           HA       CYS  68 -10.360  -4.719  -9.635
 1251   1HB   CYS  68          1HB       CYS  68 -11.685  -3.551  -7.180
 1252   2HB   CYS  68          2HB       CYS  68 -10.312  -2.915  -8.087
 1253    HG   CYS  68           HG       CYS  68 -12.256  -2.773 -10.119
 1254    H    ASP  69           H        ASP  69  -8.689  -5.844  -8.769
 1255    HA   ASP  69           HA       ASP  69  -9.213  -7.734  -6.574
 1256   1HB   ASP  69          1HB       ASP  69  -6.687  -7.186  -8.163
 1257   2HB   ASP  69          2HB       ASP  69  -6.915  -8.519  -7.032
 1258    H    PHE  70           H        PHE  70  -6.920  -7.879  -5.174
 1259    HA   PHE  70           HA       PHE  70  -7.043  -5.538  -3.443
 1260   1HB   PHE  70          1HB       PHE  70  -6.602  -8.039  -2.798
 1261   2HB   PHE  70          2HB       PHE  70  -4.958  -7.741  -3.340
 1262    HD1  PHE  70           HD1      PHE  70  -3.832  -5.529  -2.309
 1263    HD2  PHE  70           HD2      PHE  70  -7.098  -7.698  -0.541
 1264    HE1  PHE  70           HE1      PHE  70  -3.264  -4.584  -0.094
 1265    HE2  PHE  70           HE2      PHE  70  -6.517  -6.755   1.677
 1266    HZ   PHE  70           HZ       PHE  70  -4.604  -5.195   1.899
 1267    H    GLN  71           H        GLN  71  -4.778  -6.764  -5.875
 1268    HA   GLN  71           HA       GLN  71  -2.646  -4.967  -5.313
 1269   1HB   GLN  71          1HB       GLN  71  -2.466  -6.867  -6.901
 1270   2HB   GLN  71          2HB       GLN  71  -3.550  -6.032  -8.011
 1271   1HG   GLN  71          1HG       GLN  71  -1.213  -5.690  -8.682
 1272   2HG   GLN  71          2HG       GLN  71  -1.925  -4.162  -8.172
 1273   1HE2  GLN  71          2HE2      GLN  71  -0.416  -3.008  -6.970
 1274   2HE2  GLN  71          1HE2      GLN  71   0.643  -3.680  -5.827
 1275    H    GLU  72           H        GLU  72  -5.620  -4.535  -7.202
 1276    HA   GLU  72           HA       GLU  72  -4.876  -1.889  -8.147
 1277   1HB   GLU  72          1HB       GLU  72  -7.574  -3.268  -7.992
 1278   2HB   GLU  72          2HB       GLU  72  -7.278  -1.733  -8.811
 1279   1HG   GLU  72          1HG       GLU  72  -5.615  -2.841 -10.271
 1280   2HG   GLU  72          2HG       GLU  72  -5.951  -4.378  -9.473
 1281    H    PHE  73           H        PHE  73  -6.319  -3.125  -5.249
 1282    HA   PHE  73           HA       PHE  73  -7.399  -0.518  -4.349
 1283   1HB   PHE  73          1HB       PHE  73  -8.539  -2.446  -3.464
 1284   2HB   PHE  73          2HB       PHE  73  -7.021  -3.233  -3.050
 1285    HD1  PHE  73           HD1      PHE  73  -8.498   0.173  -2.410
 1286    HD2  PHE  73           HD2      PHE  73  -6.696  -3.353  -0.739
 1287    HE1  PHE  73           HE1      PHE  73  -8.597   1.189  -0.152
 1288    HE2  PHE  73           HE2      PHE  73  -6.799  -2.335   1.516
 1289    HZ   PHE  73           HZ       PHE  73  -7.749  -0.065   1.811
 1290    H    MET  74           H        MET  74  -4.422  -2.381  -3.715
 1291    HA   MET  74           HA       MET  74  -3.528  -0.417  -1.784
 1292   1HB   MET  74          1HB       MET  74  -2.560  -2.795  -2.197
 1293   2HB   MET  74          2HB       MET  74  -1.665  -2.045  -3.520
 1294   1HG   MET  74          1HG       MET  74  -0.153  -1.825  -1.748
 1295   2HG   MET  74          2HG       MET  74  -0.990  -0.275  -1.690
 1296   1HE   MET  74          1HE       MET  74  -0.967   0.561   0.491
 1297   2HE   MET  74          2HE       MET  74  -2.712   0.440   0.228
 1298   3HE   MET  74          3HE       MET  74  -2.018  -0.015   1.781
 1299    H    ALA  75           H        ALA  75  -3.528  -0.474  -5.324
 1300    HA   ALA  75           HA       ALA  75  -1.610   1.727  -5.556
 1301   1HB   ALA  75          1HB       ALA  75  -3.666   0.555  -7.452
 1302   2HB   ALA  75          2HB       ALA  75  -2.507   1.812  -7.886
 1303   3HB   ALA  75          3HB       ALA  75  -1.937   0.206  -7.432
 1304    H    PHE  76           H        PHE  76  -5.202   1.513  -5.630
 1305    HA   PHE  76           HA       PHE  76  -5.525   4.341  -6.052
 1306   1HB   PHE  76          1HB       PHE  76  -7.355   2.255  -4.831
 1307   2HB   PHE  76          2HB       PHE  76  -7.836   3.940  -5.011
 1308    HD1  PHE  76           HD1      PHE  76  -7.178   4.912  -7.510
 1309    HD2  PHE  76           HD2      PHE  76  -8.105   0.830  -6.524
 1310    HE1  PHE  76           HE1      PHE  76  -7.795   4.478  -9.864
 1311    HE2  PHE  76           HE2      PHE  76  -8.720   0.403  -8.885
 1312    HZ   PHE  76           HZ       PHE  76  -8.567   2.228 -10.555
 1313    H    VAL  77           H        VAL  77  -5.024   2.415  -3.155
 1314    HA   VAL  77           HA       VAL  77  -5.689   4.510  -1.288
 1315    HB   VAL  77           HB       VAL  77  -3.939   2.045  -1.069
 1316   1HG1  VAL  77          1HG1      VAL  77  -4.607   4.148   1.005
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.124   2.509   1.442
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.013   3.546   0.549
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.484   1.904  -1.288
 1320   2HG2  VAL  77          2HG2      VAL  77  -5.785   1.121   0.129
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.564   2.696   0.286
 1322    H    SER  78           H        SER  78  -2.719   3.631  -3.007
 1323    HA   SER  78           HA       SER  78  -1.025   5.464  -1.547
 1324   1HB   SER  78          1HB       SER  78   0.649   4.928  -3.148
 1325   2HB   SER  78          2HB       SER  78  -0.299   3.455  -2.967
 1326    HG   SER  78           HG       SER  78  -1.297   3.864  -4.877
 1327    H    MET  79           H        MET  79  -2.381   5.657  -4.877
 1328    HA   MET  79           HA       MET  79  -1.524   8.228  -5.507
 1329   1HB   MET  79          1HB       MET  79  -4.179   6.929  -6.184
 1330   2HB   MET  79          2HB       MET  79  -3.543   8.371  -6.974
 1331   1HG   MET  79          1HG       MET  79  -1.438   6.934  -7.452
 1332   2HG   MET  79          2HG       MET  79  -2.465   5.556  -7.059
 1333   1HE   MET  79          1HE       MET  79  -4.259   4.632  -8.360
 1334   2HE   MET  79          2HE       MET  79  -4.270   4.780 -10.115
 1335   3HE   MET  79          3HE       MET  79  -2.793   4.290  -9.289
 1336    H    VAL  80           H        VAL  80  -4.359   7.334  -3.552
 1337    HA   VAL  80           HA       VAL  80  -5.275  10.082  -3.323
 1338    HB   VAL  80           HB       VAL  80  -5.907   7.654  -1.610
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.072  10.440  -1.760
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.000   9.078  -1.133
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.506   9.567  -0.336
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.477   7.589  -4.104
 1343   2HG2  VAL  80          2HG2      VAL  80  -7.835   7.368  -2.999
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.582   8.926  -3.787
 1345    H    THR  81           H        THR  81  -3.376   7.907  -1.211
 1346    HA   THR  81           HA       THR  81  -3.123   9.856   0.907
 1347    HB   THR  81           HB       THR  81  -1.112   7.674   0.318
 1348    HG1  THR  81           HG1      THR  81  -3.479   7.331   1.811
 1349   1HG2  THR  81          1HG2      THR  81  -0.841   9.412   2.194
 1350   2HG2  THR  81          2HG2      THR  81  -2.211   8.614   2.968
 1351   3HG2  THR  81          3HG2      THR  81  -0.726   7.715   2.658
 1352    H    THR  82           H        THR  82  -1.117   8.951  -1.877
 1353    HA   THR  82           HA       THR  82   0.972  10.868  -1.282
 1354    HB   THR  82           HB       THR  82   1.739  10.362  -3.598
 1355    HG1  THR  82           HG1      THR  82   0.228   8.392  -4.277
 1356   1HG2  THR  82          1HG2      THR  82   2.213   8.874  -1.594
 1357   2HG2  THR  82          2HG2      THR  82   0.899   7.840  -2.155
 1358   3HG2  THR  82          3HG2      THR  82   2.325   8.080  -3.165
 1359    H    ALA  83           H        ALA  83  -2.144  11.076  -2.790
 1360    HA   ALA  83           HA       ALA  83  -1.773  13.235  -4.582
 1361   1HB   ALA  83          1HB       ALA  83  -4.116  12.648  -2.746
 1362   2HB   ALA  83          2HB       ALA  83  -4.154  13.823  -4.057
 1363   3HB   ALA  83          3HB       ALA  83  -3.933  12.112  -4.414
 1364    H    CYS  84           H        CYS  84  -1.877  13.127  -1.091
 1365    HA   CYS  84           HA       CYS  84  -2.101  16.003  -0.719
 1366   1HB   CYS  84          1HB       CYS  84  -0.949  14.001   1.240
 1367   2HB   CYS  84          2HB       CYS  84  -1.704  15.552   1.604
 1368    HG   CYS  84           HG       CYS  84  -3.924  14.462   1.540
 1369    H    HIS  85           H        HIS  85  -0.415  17.483  -0.362
 1370    HA   HIS  85           HA       HIS  85   2.057  17.063  -1.669
 1371   1HB   HIS  85          1HB       HIS  85   1.231  19.019   0.488
 1372   2HB   HIS  85          2HB       HIS  85   2.828  19.059  -0.259
 1373    HD1  HIS  85           HD1      HIS  85   1.705  18.202  -3.153
 1374    HD2  HIS  85           HD2      HIS  85   0.353  21.387  -0.827
 1375    HE1  HIS  85           HE1      HIS  85   0.606  19.837  -4.744
 1376    H    GLU  86           H        GLU  86   4.136  17.687   0.011
 1377    HA   GLU  86           HA       GLU  86   4.978  15.262   1.075
 1378   1HB   GLU  86          1HB       GLU  86   5.644  17.948   2.309
 1379   2HB   GLU  86          2HB       GLU  86   6.635  16.489   2.334
 1380   1HG   GLU  86          1HG       GLU  86   6.630  16.611  -0.220
 1381   2HG   GLU  86          2HG       GLU  86   5.961  18.234  -0.042
 1382    H    PHE  87           H        PHE  87   3.408  14.144   2.281
 1383    HA   PHE  87           HA       PHE  87   1.817  15.283   4.349
 1384   1HB   PHE  87          1HB       PHE  87   1.937  12.737   5.196
 1385   2HB   PHE  87          2HB       PHE  87   1.014  13.187   3.765
 1386    HD1  PHE  87           HD1      PHE  87   1.838  12.694   1.515
 1387    HD2  PHE  87           HD2      PHE  87   4.079  11.586   5.005
 1388    HE1  PHE  87           HE1      PHE  87   3.246  11.192   0.132
 1389    HE2  PHE  87           HE2      PHE  87   5.479  10.076   3.624
 1390    HZ   PHE  87           HZ       PHE  87   5.070   9.882   1.189
 1391    H    PHE  88           H        PHE  88   5.160  14.321   4.288
 1392    HA   PHE  88           HA       PHE  88   5.705  13.828   7.000
 1393   1HB   PHE  88          1HB       PHE  88   7.395  15.513   5.125
 1394   2HB   PHE  88          2HB       PHE  88   7.959  14.668   6.566
 1395    HD1  PHE  88           HD1      PHE  88   7.208  12.058   6.612
 1396    HD2  PHE  88           HD2      PHE  88   7.783  14.442   3.080
 1397    HE1  PHE  88           HE1      PHE  88   7.567   9.995   5.273
 1398    HE2  PHE  88           HE2      PHE  88   8.146  12.382   1.751
 1399    HZ   PHE  88           HZ       PHE  88   8.039  10.162   2.847
 1400    H    GLU  89           H        GLU  89   4.918  16.849   5.399
 1401    HA   GLU  89           HA       GLU  89   5.514  18.431   7.818
 1402   1HB   GLU  89          1HB       GLU  89   4.224  19.311   5.219
 1403   2HB   GLU  89          2HB       GLU  89   4.896  20.357   6.469
 1404   1HG   GLU  89          1HG       GLU  89   6.487  18.317   4.888
 1405   2HG   GLU  89          2HG       GLU  89   6.458  20.048   4.552
 1406    H    HIS  90           H        HIS  90   3.706  16.673   8.649
 1407    HA   HIS  90           HA       HIS  90   0.956  17.235   8.135
 1408   1HB   HIS  90          1HB       HIS  90   2.332  16.108  10.592
 1409   2HB   HIS  90          2HB       HIS  90   0.581  16.159  10.389
 1410    HD1  HIS  90           HD1      HIS  90  -0.275  14.952   8.052
 1411    HD2  HIS  90           HD2      HIS  90   3.473  13.841   9.502
 1412    HE1  HIS  90           HE1      HIS  90   0.303  12.754   6.934
 1413    H    GLU  91           H        GLU  91  -0.537  18.543   9.330
 1414    HA   GLU  91           HA       GLU  91   0.311  21.128  10.040
 1415   1HB   GLU  91          1HB       GLU  91  -2.125  19.527  10.848
 1416   2HB   GLU  91          2HB       GLU  91  -1.897  21.199  11.363
 1417   1HG   GLU  91          1HG       GLU  91  -3.237  21.113   9.303
 1418   2HG   GLU  91          2HG       GLU  91  -1.684  21.890   8.995
  Start of MODEL   20
    1   1H    MET   0          1H        MET   0 -11.228   6.558  11.954
    2   2H    MET   0          2H        MET   0 -10.450   8.042  12.235
    3   3H    MET   0          3H        MET   0  -9.563   6.708  11.667
    4    HA   MET   0           HA       MET   0  -9.090   6.947  13.973
    5   1HB   MET   0          1HB       MET   0 -10.922   6.898  15.631
    6   2HB   MET   0          2HB       MET   0 -11.088   8.278  14.544
    7   1HG   MET   0          1HG       MET   0 -12.647   6.864  13.140
    8   2HG   MET   0          2HG       MET   0 -12.605   5.659  14.427
    9   1HE   MET   0          1HE       MET   0 -15.229   5.999  14.140
   10   2HE   MET   0          2HE       MET   0 -14.677   5.510  15.740
   11   3HE   MET   0          3HE       MET   0 -15.939   6.729  15.587
   12    H    SER   1           H        SER   1 -10.783   4.881  11.927
   13    HA   SER   1           HA       SER   1 -11.181   2.605  13.628
   14   1HB   SER   1          1HB       SER   1 -11.467   1.351  11.613
   15   2HB   SER   1          2HB       SER   1 -12.092   2.961  11.264
   16    HG   SER   1           HG       SER   1  -9.487   2.966  10.779
   17    H    GLU   2           H        GLU   2  -9.837   0.516  13.269
   18    HA   GLU   2           HA       GLU   2  -7.190   0.933  14.191
   19   1HB   GLU   2          1HB       GLU   2  -8.272  -1.476  12.695
   20   2HB   GLU   2          2HB       GLU   2  -6.826  -1.449  13.705
   21   1HG   GLU   2          1HG       GLU   2  -9.566  -0.699  14.750
   22   2HG   GLU   2          2HG       GLU   2  -8.927  -2.341  14.834
   23    H    LEU   3           H        LEU   3  -8.471   0.620  10.922
   24    HA   LEU   3           HA       LEU   3  -5.978   0.277   9.580
   25   1HB   LEU   3          1HB       LEU   3  -8.509   0.172   8.738
   26   2HB   LEU   3          2HB       LEU   3  -8.193   1.841   8.278
   27    HG   LEU   3           HG       LEU   3  -6.625  -0.606   7.406
   28   1HD1  LEU   3          1HD1      LEU   3  -8.886  -0.071   6.338
   29   2HD1  LEU   3          2HD1      LEU   3  -8.135   1.399   5.718
   30   3HD1  LEU   3          3HD1      LEU   3  -7.515  -0.179   5.233
   31   1HD2  LEU   3          1HD2      LEU   3  -6.120   2.357   7.078
   32   2HD2  LEU   3          2HD2      LEU   3  -4.997   1.102   7.604
   33   3HD2  LEU   3          3HD2      LEU   3  -5.490   1.190   5.915
   34    H    GLU   4           H        GLU   4  -7.842   3.293  10.235
   35    HA   GLU   4           HA       GLU   4  -6.052   5.090   9.031
   36   1HB   GLU   4          1HB       GLU   4  -7.862   5.332  11.438
   37   2HB   GLU   4          2HB       GLU   4  -6.851   6.686  10.935
   38   1HG   GLU   4          1HG       GLU   4  -9.045   6.907   9.899
   39   2HG   GLU   4          2HG       GLU   4  -7.857   6.533   8.651
   40    H    LYS   5           H        LYS   5  -6.032   3.842  12.360
   41    HA   LYS   5           HA       LYS   5  -3.816   5.157  13.431
   42   1HB   LYS   5          1HB       LYS   5  -4.654   2.269  13.762
   43   2HB   LYS   5          2HB       LYS   5  -3.466   3.080  14.781
   44   1HG   LYS   5          1HG       LYS   5  -5.241   4.837  15.258
   45   2HG   LYS   5          2HG       LYS   5  -6.398   3.766  14.466
   46   1HD   LYS   5          1HD       LYS   5  -5.676   1.950  16.070
   47   2HD   LYS   5          2HD       LYS   5  -4.750   3.175  16.937
   48   1HE   LYS   5          1HE       LYS   5  -6.840   3.072  18.068
   49   2HE   LYS   5          2HE       LYS   5  -6.938   4.514  17.057
   50   1HZ   LYS   5          1HZ       LYS   5  -7.773   2.369  15.505
   51   2HZ   LYS   5          2HZ       LYS   5  -8.557   2.208  17.001
   52   3HZ   LYS   5          3HZ       LYS   5  -8.720   3.645  16.108
   53    H    ALA   6           H        ALA   6  -3.879   2.250  11.389
   54    HA   ALA   6           HA       ALA   6  -0.972   1.977  11.344
   55   1HB   ALA   6          1HB       ALA   6  -3.299   0.583  10.053
   56   2HB   ALA   6          2HB       ALA   6  -1.684   0.325   9.397
   57   3HB   ALA   6          3HB       ALA   6  -2.031  -0.090  11.076
   58    H    MET   7           H        MET   7  -3.388   3.500   9.254
   59    HA   MET   7           HA       MET   7  -1.675   3.790   6.973
   60   1HB   MET   7          1HB       MET   7  -4.259   4.347   7.335
   61   2HB   MET   7          2HB       MET   7  -3.641   5.957   7.693
   62   1HG   MET   7          1HG       MET   7  -4.003   6.056   5.377
   63   2HG   MET   7          2HG       MET   7  -2.288   5.656   5.469
   64   1HE   MET   7          1HE       MET   7  -2.204   4.918   3.176
   65   2HE   MET   7          2HE       MET   7  -1.307   3.676   4.061
   66   3HE   MET   7          3HE       MET   7  -2.397   3.217   2.755
   67    H    VAL   8           H        VAL   8  -2.305   5.900   9.764
   68    HA   VAL   8           HA       VAL   8  -0.350   7.898   9.039
   69    HB   VAL   8           HB       VAL   8  -1.417   7.233  11.797
   70   1HG1  VAL   8          1HG1      VAL   8  -0.274   9.754  10.555
   71   2HG1  VAL   8          2HG1      VAL   8  -0.995   9.667  12.162
   72   3HG1  VAL   8          3HG1      VAL   8   0.482   8.770  11.809
   73   1HG2  VAL   8          1HG2      VAL   8  -3.239   7.548  10.121
   74   2HG2  VAL   8          2HG2      VAL   8  -3.196   8.854  11.306
   75   3HG2  VAL   8          3HG2      VAL   8  -2.542   9.109   9.688
   76    H    ALA   9           H        ALA   9  -0.269   4.956  11.027
   77    HA   ALA   9           HA       ALA   9   2.290   5.298  12.204
   78   1HB   ALA   9          1HB       ALA   9   0.554   3.430  12.599
   79   2HB   ALA   9          2HB       ALA   9   1.269   2.638  11.195
   80   3HB   ALA   9          3HB       ALA   9   2.254   2.964  12.621
   81    H    LEU  10           H        LEU  10   1.374   3.770   9.105
   82    HA   LEU  10           HA       LEU  10   3.848   2.936   8.169
   83   1HB   LEU  10          1HB       LEU  10   1.448   4.122   6.815
   84   2HB   LEU  10          2HB       LEU  10   2.895   3.840   5.851
   85    HG   LEU  10           HG       LEU  10   1.819   1.644   7.627
   86   1HD1  LEU  10          1HD1      LEU  10   0.788   2.492   4.917
   87   2HD1  LEU  10          2HD1      LEU  10   0.628   0.833   5.495
   88   3HD1  LEU  10          3HD1      LEU  10  -0.133   2.153   6.380
   89   1HD2  LEU  10          1HD2      LEU  10   3.413   1.733   5.039
   90   2HD2  LEU  10          2HD2      LEU  10   4.000   1.239   6.626
   91   3HD2  LEU  10          3HD2      LEU  10   2.820   0.247   5.776
   92    H    ILE  11           H        ILE  11   2.457   6.220   7.929
   93    HA   ILE  11           HA       ILE  11   4.681   7.450   6.639
   94    HB   ILE  11           HB       ILE  11   2.819   8.748   8.653
   95   1HG1  ILE  11          1HG1      ILE  11   2.449   8.397   5.660
   96   2HG1  ILE  11          2HG1      ILE  11   1.587   7.471   6.890
   97   1HG2  ILE  11          1HG2      ILE  11   4.809  10.063   7.914
   98   2HG2  ILE  11          2HG2      ILE  11   4.279   9.871   6.242
   99   3HG2  ILE  11          3HG2      ILE  11   3.288  10.780   7.383
  100   1HD1  ILE  11          1HD1      ILE  11   0.766   9.661   7.841
  101   2HD1  ILE  11          2HD1      ILE  11   1.463  10.463   6.433
  102   3HD1  ILE  11          3HD1      ILE  11   0.156   9.297   6.227
  103    H    ASP  12           H        ASP  12   3.855   7.003  10.058
  104    HA   ASP  12           HA       ASP  12   5.860   8.403  11.372
  105   1HB   ASP  12          1HB       ASP  12   3.973   6.916  12.312
  106   2HB   ASP  12          2HB       ASP  12   5.135   5.596  12.201
  107    H    VAL  13           H        VAL  13   6.045   5.032  10.166
  108    HA   VAL  13           HA       VAL  13   8.886   4.842  10.803
  109    HB   VAL  13           HB       VAL  13   7.032   3.032   9.219
  110   1HG1  VAL  13          1HG1      VAL  13   9.933   2.736  10.033
  111   2HG1  VAL  13          2HG1      VAL  13   8.917   1.347   9.647
  112   3HG1  VAL  13          3HG1      VAL  13   9.237   2.573   8.421
  113   1HG2  VAL  13          1HG2      VAL  13   8.152   2.930  12.039
  114   2HG2  VAL  13          2HG2      VAL  13   6.462   3.143  11.580
  115   3HG2  VAL  13          3HG2      VAL  13   7.272   1.606  11.277
  116    H    PHE  14           H        PHE  14   7.087   5.576   7.825
  117    HA   PHE  14           HA       PHE  14   9.317   5.195   6.105
  118   1HB   PHE  14          1HB       PHE  14   6.968   5.617   5.311
  119   2HB   PHE  14          2HB       PHE  14   7.167   7.311   5.764
  120    HD1  PHE  14           HD1      PHE  14   8.255   4.649   3.452
  121    HD2  PHE  14           HD2      PHE  14   8.647   8.794   4.509
  122    HE1  PHE  14           HE1      PHE  14   9.399   5.089   1.298
  123    HE2  PHE  14           HE2      PHE  14   9.795   9.235   2.352
  124    HZ   PHE  14           HZ       PHE  14  10.172   7.383   0.744
  125    H    HIS  15           H        HIS  15   8.358   7.871   8.179
  126    HA   HIS  15           HA       HIS  15  10.451   9.660   7.191
  127   1HB   HIS  15          1HB       HIS  15   8.229  10.411   8.170
  128   2HB   HIS  15          2HB       HIS  15   8.851   9.925   9.747
  129    HD1  HIS  15           HD1      HIS  15  11.039  11.202  10.593
  130    HD2  HIS  15           HD2      HIS  15   9.201  12.866   7.241
  131    HE1  HIS  15           HE1      HIS  15  11.990  13.535  10.339
  132    H    GLN  16           H        GLN  16  10.032   7.408   9.869
  133    HA   GLN  16           HA       GLN  16  12.122   8.235  11.554
  134   1HB   GLN  16          1HB       GLN  16  10.507   6.404  12.078
  135   2HB   GLN  16          2HB       GLN  16  11.344   5.369  10.923
  136   1HG   GLN  16          1HG       GLN  16  12.148   4.888  13.180
  137   2HG   GLN  16          2HG       GLN  16  13.441   5.638  12.247
  138   1HE2  GLN  16          1HE2      GLN  16  14.137   7.779  12.866
  139   2HE2  GLN  16          2HE2      GLN  16  13.586   8.538  14.280
  140    H    TYR  17           H        TYR  17  12.313   6.043   8.733
  141    HA   TYR  17           HA       TYR  17  15.168   5.680   8.985
  142   1HB   TYR  17          1HB       TYR  17  13.169   5.182   6.773
  143   2HB   TYR  17          2HB       TYR  17  14.896   4.934   6.514
  144    HD1  TYR  17           HD1      TYR  17  12.289   4.143   9.107
  145    HD2  TYR  17           HD2      TYR  17  15.722   2.781   6.909
  146    HE1  TYR  17           HE1      TYR  17  12.132   1.936  10.226
  147    HE2  TYR  17           HE2      TYR  17  15.563   0.575   8.030
  148    HH   TYR  17           HH       TYR  17  14.522  -0.219  10.384
  149    H    SER  18           H        SER  18  13.140   7.721   6.869
  150    HA   SER  18           HA       SER  18  15.581   9.216   6.029
  151   1HB   SER  18          1HB       SER  18  14.051  10.231   4.345
  152   2HB   SER  18          2HB       SER  18  14.125   8.475   4.223
  153    HG   SER  18           HG       SER  18  11.973   9.720   4.323
  154    H    GLY  19           H        GLY  19  15.296   9.921   8.551
  155   1HA   GLY  19          1HA       GLY  19  13.740  12.490   8.533
  156   2HA   GLY  19          2HA       GLY  19  13.933  11.504   9.986
  157    H    ARG  20           H        ARG  20  16.764  10.940   8.726
  158    HA   ARG  20           HA       ARG  20  18.225  12.886  10.342
  159   1HB   ARG  20          1HB       ARG  20  19.047  10.849   8.252
  160   2HB   ARG  20          2HB       ARG  20  20.206  11.936   9.019
  161   1HG   ARG  20          1HG       ARG  20  19.668  11.059  11.214
  162   2HG   ARG  20          2HG       ARG  20  18.359  10.083  10.548
  163   1HD   ARG  20          1HD       ARG  20  20.667   8.944  11.002
  164   2HD   ARG  20          2HD       ARG  20  19.833   8.597   9.487
  165    HE   ARG  20           HE       ARG  20  21.641  10.863   9.256
  166   1HH1  ARG  20          1HH1      ARG  20  20.893   7.708   8.321
  167   2HH1  ARG  20          2HH1      ARG  20  22.485   7.316   7.765
  168   1HH2  ARG  20          1HH2      ARG  20  23.907  10.251   8.943
  169   2HH2  ARG  20          2HH2      ARG  20  24.192   8.755   8.118
  170    H    GLU  21           H        GLU  21  17.184  12.837   6.976
  171    HA   GLU  21           HA       GLU  21  18.017  15.671   6.907
  172   1HB   GLU  21          1HB       GLU  21  19.134  15.401   4.686
  173   2HB   GLU  21          2HB       GLU  21  19.983  14.543   5.972
  174   1HG   GLU  21          1HG       GLU  21  18.623  12.480   5.295
  175   2HG   GLU  21          2HG       GLU  21  18.172  13.382   3.848
  176    H    GLY  22           H        GLY  22  16.520  12.990   5.068
  177   1HA   GLY  22          1HA       GLY  22  14.709  13.047   3.563
  178   2HA   GLY  22          2HA       GLY  22  13.987  14.076   4.795
  179    H    ASP  23           H        ASP  23  16.887  15.287   3.388
  180    HA   ASP  23           HA       ASP  23  15.824  17.723   2.520
  181   1HB   ASP  23          1HB       ASP  23  18.097  16.159   1.246
  182   2HB   ASP  23          2HB       ASP  23  17.777  17.873   0.980
  183    H    LYS  24           H        LYS  24  16.388  14.831   0.488
  184    HA   LYS  24           HA       LYS  24  14.590  15.945  -1.593
  185   1HB   LYS  24          1HB       LYS  24  15.965  13.245  -1.603
  186   2HB   LYS  24          2HB       LYS  24  15.360  14.156  -2.986
  187   1HG   LYS  24          1HG       LYS  24  17.705  14.900  -1.213
  188   2HG   LYS  24          2HG       LYS  24  17.775  14.397  -2.902
  189   1HD   LYS  24          1HD       LYS  24  16.231  16.419  -3.372
  190   2HD   LYS  24          2HD       LYS  24  16.683  16.970  -1.758
  191   1HE   LYS  24          1HE       LYS  24  18.589  16.373  -4.040
  192   2HE   LYS  24          2HE       LYS  24  18.180  17.970  -3.414
  193   1HZ   LYS  24          1HZ       LYS  24  19.349  15.840  -1.721
  194   2HZ   LYS  24          2HZ       LYS  24  20.303  16.964  -2.566
  195   3HZ   LYS  24          3HZ       LYS  24  19.217  17.495  -1.373
  196    H    HIS  25           H        HIS  25  13.115  14.002  -2.521
  197    HA   HIS  25           HA       HIS  25  11.808  12.572  -0.232
  198   1HB   HIS  25          1HB       HIS  25  10.483  14.256  -2.379
  199   2HB   HIS  25          2HB       HIS  25   9.603  13.095  -1.383
  200    HD1  HIS  25           HD1      HIS  25  11.349  13.726   1.239
  201    HD2  HIS  25           HD2      HIS  25   9.321  16.519  -1.099
  202    HE1  HIS  25           HE1      HIS  25  10.930  15.734   2.725
  203    H    LYS  26           H        LYS  26  13.665  11.434  -1.945
  204    HA   LYS  26           HA       LYS  26  11.950   9.560  -3.502
  205   1HB   LYS  26          1HB       LYS  26  14.627  10.533  -4.512
  206   2HB   LYS  26          2HB       LYS  26  13.402   9.614  -5.389
  207   1HG   LYS  26          1HG       LYS  26  11.844  11.627  -4.968
  208   2HG   LYS  26          2HG       LYS  26  13.307  12.509  -4.531
  209   1HD   LYS  26          1HD       LYS  26  14.286  12.016  -6.727
  210   2HD   LYS  26          2HD       LYS  26  12.857  11.081  -7.168
  211   1HE   LYS  26          1HE       LYS  26  12.789  14.014  -6.407
  212   2HE   LYS  26          2HE       LYS  26  12.836  13.427  -8.070
  213   1HZ   LYS  26          1HZ       LYS  26  10.831  12.047  -6.674
  214   2HZ   LYS  26          2HZ       LYS  26  10.612  13.711  -6.413
  215   3HZ   LYS  26          3HZ       LYS  26  10.663  13.102  -7.995
  216    H    LEU  27           H        LEU  27  12.816   7.401  -3.587
  217    HA   LEU  27           HA       LEU  27  15.124   6.883  -1.725
  218   1HB   LEU  27          1HB       LEU  27  12.510   5.446  -2.143
  219   2HB   LEU  27          2HB       LEU  27  13.910   4.551  -1.561
  220    HG   LEU  27           HG       LEU  27  12.978   7.116  -0.244
  221   1HD1  LEU  27          1HD1      LEU  27  11.125   5.482  -0.233
  222   2HD1  LEU  27          2HD1      LEU  27  12.201   4.269   0.458
  223   3HD1  LEU  27          3HD1      LEU  27  11.786   5.707   1.388
  224   1HD2  LEU  27          1HD2      LEU  27  14.876   4.872   0.475
  225   2HD2  LEU  27          2HD2      LEU  27  15.145   6.611   0.548
  226   3HD2  LEU  27          3HD2      LEU  27  14.119   5.828   1.744
  227    H    LYS  28           H        LYS  28  16.716   5.472  -2.468
  228    HA   LYS  28           HA       LYS  28  16.608   4.855  -5.366
  229   1HB   LYS  28          1HB       LYS  28  18.836   4.737  -3.311
  230   2HB   LYS  28          2HB       LYS  28  19.031   4.212  -4.984
  231   1HG   LYS  28          1HG       LYS  28  18.694   6.391  -5.837
  232   2HG   LYS  28          2HG       LYS  28  17.966   6.962  -4.336
  233   1HD   LYS  28          1HD       LYS  28  20.266   7.818  -4.573
  234   2HD   LYS  28          2HD       LYS  28  20.139   6.733  -3.189
  235   1HE   LYS  28          1HE       LYS  28  22.161   6.363  -4.699
  236   2HE   LYS  28          2HE       LYS  28  21.175   4.937  -4.380
  237   1HZ   LYS  28          1HZ       LYS  28  20.310   6.475  -6.656
  238   2HZ   LYS  28          2HZ       LYS  28  21.868   5.828  -6.830
  239   3HZ   LYS  28          3HZ       LYS  28  20.554   4.801  -6.505
  240    H    LYS  29           H        LYS  29  16.901   2.692  -6.147
  241    HA   LYS  29           HA       LYS  29  15.581   0.630  -4.740
  242   1HB   LYS  29          1HB       LYS  29  16.443  -0.891  -6.410
  243   2HB   LYS  29          2HB       LYS  29  16.012   0.625  -7.188
  244   1HG   LYS  29          1HG       LYS  29  18.838  -0.151  -6.374
  245   2HG   LYS  29          2HG       LYS  29  18.180  -0.300  -7.994
  246   1HD   LYS  29          1HD       LYS  29  17.614   2.251  -7.732
  247   2HD   LYS  29          2HD       LYS  29  18.825   2.205  -6.452
  248   1HE   LYS  29          1HE       LYS  29  20.486   1.312  -8.023
  249   2HE   LYS  29          2HE       LYS  29  19.280   1.305  -9.310
  250   1HZ   LYS  29          1HZ       LYS  29  19.830   3.791  -7.838
  251   2HZ   LYS  29          2HZ       LYS  29  20.885   3.300  -9.072
  252   3HZ   LYS  29          3HZ       LYS  29  19.247   3.584  -9.420
  253    H    SER  30           H        SER  30  19.028   1.438  -4.858
  254    HA   SER  30           HA       SER  30  20.011  -0.837  -3.465
  255   1HB   SER  30          1HB       SER  30  21.987   0.529  -3.004
  256   2HB   SER  30          2HB       SER  30  21.442   0.800  -4.657
  257    HG   SER  30           HG       SER  30  20.123   2.507  -3.195
  258    H    GLU  31           H        GLU  31  18.931   2.334  -2.213
  259    HA   GLU  31           HA       GLU  31  19.423   1.446   0.524
  260   1HB   GLU  31          1HB       GLU  31  17.934   3.910  -0.466
  261   2HB   GLU  31          2HB       GLU  31  18.434   3.623   1.201
  262   1HG   GLU  31          1HG       GLU  31  20.403   3.631  -1.092
  263   2HG   GLU  31          2HG       GLU  31  19.990   5.096  -0.201
  264    H    LEU  32           H        LEU  32  16.667   1.816  -1.643
  265    HA   LEU  32           HA       LEU  32  14.595   1.284   0.255
  266   1HB   LEU  32          1HB       LEU  32  14.336   2.050  -2.198
  267   2HB   LEU  32          2HB       LEU  32  14.597   0.364  -2.632
  268    HG   LEU  32           HG       LEU  32  12.684  -0.153  -0.943
  269   1HD1  LEU  32          1HD1      LEU  32  12.337   2.825  -1.388
  270   2HD1  LEU  32          2HD1      LEU  32  11.004   1.780  -0.916
  271   3HD1  LEU  32          3HD1      LEU  32  12.395   1.958   0.145
  272   1HD2  LEU  32          1HD2      LEU  32  12.287   1.202  -3.621
  273   2HD2  LEU  32          2HD2      LEU  32  12.336  -0.528  -3.281
  274   3HD2  LEU  32          3HD2      LEU  32  10.965   0.438  -2.740
  275    H    LYS  33           H        LYS  33  16.604  -0.931  -1.711
  276    HA   LYS  33           HA       LYS  33  15.332  -3.325  -0.997
  277   1HB   LYS  33          1HB       LYS  33  17.162  -3.319  -2.596
  278   2HB   LYS  33          2HB       LYS  33  18.292  -2.765  -1.360
  279   1HG   LYS  33          1HG       LYS  33  18.188  -4.829  -0.186
  280   2HG   LYS  33          2HG       LYS  33  16.745  -5.344  -1.060
  281   1HD   LYS  33          1HD       LYS  33  18.727  -6.518  -1.919
  282   2HD   LYS  33          2HD       LYS  33  18.060  -5.452  -3.155
  283   1HE   LYS  33          1HE       LYS  33  20.227  -4.437  -1.325
  284   2HE   LYS  33          2HE       LYS  33  20.646  -5.437  -2.715
  285   1HZ   LYS  33          1HZ       LYS  33  18.762  -3.415  -3.402
  286   2HZ   LYS  33          2HZ       LYS  33  20.173  -2.743  -2.736
  287   3HZ   LYS  33          3HZ       LYS  33  20.276  -3.757  -4.091
  288    H    GLU  34           H        GLU  34  18.087  -1.786   0.696
  289    HA   GLU  34           HA       GLU  34  18.255  -3.496   2.894
  290   1HB   GLU  34          1HB       GLU  34  19.681  -1.433   2.433
  291   2HB   GLU  34          2HB       GLU  34  18.390  -0.483   3.170
  292   1HG   GLU  34          1HG       GLU  34  19.927  -0.926   4.935
  293   2HG   GLU  34          2HG       GLU  34  18.592  -2.052   5.186
  294    H    LEU  35           H        LEU  35  15.838  -0.960   2.323
  295    HA   LEU  35           HA       LEU  35  14.634  -1.116   4.948
  296   1HB   LEU  35          1HB       LEU  35  14.288   0.787   3.340
  297   2HB   LEU  35          2HB       LEU  35  13.330  -0.295   2.335
  298    HG   LEU  35           HG       LEU  35  11.799  -0.678   4.277
  299   1HD1  LEU  35          1HD1      LEU  35  13.729   1.245   5.561
  300   2HD1  LEU  35          2HD1      LEU  35  12.033   1.286   6.042
  301   3HD1  LEU  35          3HD1      LEU  35  12.967  -0.192   6.241
  302   1HD2  LEU  35          1HD2      LEU  35  12.236   2.126   3.229
  303   2HD2  LEU  35          2HD2      LEU  35  11.094   0.916   2.643
  304   3HD2  LEU  35          3HD2      LEU  35  10.835   1.689   4.207
  305    H    ILE  36           H        ILE  36  13.998  -2.879   1.909
  306    HA   ILE  36           HA       ILE  36  11.634  -4.242   2.751
  307    HB   ILE  36           HB       ILE  36  13.840  -5.357   1.009
  308   1HG1  ILE  36          1HG1      ILE  36  11.570  -3.450   0.360
  309   2HG1  ILE  36          2HG1      ILE  36  13.295  -3.123   0.216
  310   1HG2  ILE  36          1HG2      ILE  36  11.902  -6.837   1.771
  311   2HG2  ILE  36          2HG2      ILE  36  10.840  -5.756   0.870
  312   3HG2  ILE  36          3HG2      ILE  36  12.087  -6.672   0.026
  313   1HD1  ILE  36          1HD1      ILE  36  13.403  -5.073  -1.421
  314   2HD1  ILE  36          2HD1      ILE  36  11.639  -5.054  -1.420
  315   3HD1  ILE  36          3HD1      ILE  36  12.535  -3.647  -1.990
  316    H    ASN  37           H        ASN  37  15.059  -4.850   3.363
  317    HA   ASN  37           HA       ASN  37  14.796  -7.496   4.383
  318   1HB   ASN  37          1HB       ASN  37  16.941  -6.505   3.693
  319   2HB   ASN  37          2HB       ASN  37  16.869  -5.399   5.064
  320   1HD2  ASN  37          2HD2      ASN  37  16.631  -6.569   7.289
  321   2HD2  ASN  37          1HD2      ASN  37  17.503  -8.013   7.485
  322    H    ASN  38           H        ASN  38  15.188  -4.441   6.241
  323    HA   ASN  38           HA       ASN  38  14.581  -5.843   8.729
  324   1HB   ASN  38          1HB       ASN  38  16.179  -3.866   8.451
  325   2HB   ASN  38          2HB       ASN  38  14.739  -2.850   8.358
  326   1HD2  ASN  38          2HD2      ASN  38  14.824  -1.813  10.402
  327   2HD2  ASN  38          1HD2      ASN  38  14.805  -2.649  11.879
  328    H    GLU  39           H        GLU  39  12.488  -4.975   6.360
  329    HA   GLU  39           HA       GLU  39  10.342  -4.228   8.341
  330   1HB   GLU  39          1HB       GLU  39  10.647  -3.398   5.444
  331   2HB   GLU  39          2HB       GLU  39   9.219  -3.079   6.428
  332   1HG   GLU  39          1HG       GLU  39  12.017  -2.173   7.164
  333   2HG   GLU  39          2HG       GLU  39  10.832  -1.154   6.348
  334    H    LEU  40           H        LEU  40  11.245  -6.283   5.635
  335    HA   LEU  40           HA       LEU  40   8.598  -7.692   5.909
  336   1HB   LEU  40          1HB       LEU  40  10.238  -6.945   3.525
  337   2HB   LEU  40          2HB       LEU  40   9.481  -8.534   3.477
  338    HG   LEU  40           HG       LEU  40   7.285  -7.574   3.805
  339   1HD1  LEU  40          1HD1      LEU  40   8.856  -5.095   4.457
  340   2HD1  LEU  40          2HD1      LEU  40   7.249  -4.916   3.751
  341   3HD1  LEU  40          3HD1      LEU  40   7.450  -5.779   5.273
  342   1HD2  LEU  40          1HD2      LEU  40   8.421  -7.502   1.512
  343   2HD2  LEU  40          2HD2      LEU  40   7.046  -6.421   1.728
  344   3HD2  LEU  40          3HD2      LEU  40   8.689  -5.785   1.809
  345    H    SER  41           H        SER  41  11.253  -8.009   7.336
  346    HA   SER  41           HA       SER  41  12.390 -10.526   6.437
  347   1HB   SER  41          1HB       SER  41  13.911  -9.386   7.771
  348   2HB   SER  41          2HB       SER  41  12.657  -8.755   8.834
  349    HG   SER  41           HG       SER  41  13.683 -11.400   8.715
  350    H    HIS  42           H        HIS  42   9.726  -9.625   8.546
  351    HA   HIS  42           HA       HIS  42   9.504 -12.233   9.805
  352   1HB   HIS  42          1HB       HIS  42   7.618  -9.879   9.555
  353   2HB   HIS  42          2HB       HIS  42   7.176 -11.364  10.397
  354    HD1  HIS  42           HD1      HIS  42  10.332  -9.200  10.419
  355    HD2  HIS  42           HD2      HIS  42   7.659 -10.976  13.080
  356    HE1  HIS  42           HE1      HIS  42  11.175  -8.664  12.746
  357    H    PHE  43           H        PHE  43   7.696 -10.589   7.191
  358    HA   PHE  43           HA       PHE  43   6.020 -12.829   6.576
  359   1HB   PHE  43          1HB       PHE  43   6.943 -10.483   4.895
  360   2HB   PHE  43          2HB       PHE  43   5.746 -11.658   4.349
  361    HD1  PHE  43           HD1      PHE  43   3.640 -11.999   5.741
  362    HD2  PHE  43           HD2      PHE  43   6.332  -8.706   6.349
  363    HE1  PHE  43           HE1      PHE  43   1.868 -10.776   6.972
  364    HE2  PHE  43           HE2      PHE  43   4.560  -7.485   7.580
  365    HZ   PHE  43           HZ       PHE  43   2.328  -8.520   7.892
  366    H    LEU  44           H        LEU  44   9.339 -12.185   5.947
  367    HA   LEU  44           HA       LEU  44   9.876 -13.465   3.547
  368   1HB   LEU  44          1HB       LEU  44  11.551 -12.392   5.117
  369   2HB   LEU  44          2HB       LEU  44  11.508 -13.880   6.059
  370    HG   LEU  44           HG       LEU  44  12.028 -15.049   3.753
  371   1HD1  LEU  44          1HD1      LEU  44  12.932 -12.194   3.265
  372   2HD1  LEU  44          2HD1      LEU  44  13.486 -13.579   2.327
  373   3HD1  LEU  44          3HD1      LEU  44  11.785 -13.124   2.300
  374   1HD2  LEU  44          1HD2      LEU  44  14.088 -13.409   5.259
  375   2HD2  LEU  44          2HD2      LEU  44  13.567 -15.047   5.654
  376   3HD2  LEU  44          3HD2      LEU  44  14.461 -14.741   4.165
  377    H    GLU  45           H        GLU  45   9.653 -15.074   6.730
  378    HA   GLU  45           HA       GLU  45  10.049 -17.716   5.795
  379   1HB   GLU  45          1HB       GLU  45   8.293 -16.783   8.087
  380   2HB   GLU  45          2HB       GLU  45   8.884 -18.429   7.854
  381   1HG   GLU  45          1HG       GLU  45  10.694 -16.013   8.124
  382   2HG   GLU  45          2HG       GLU  45  10.263 -17.073   9.467
  383    H    GLU  46           H        GLU  46   7.201 -15.669   5.712
  384    HA   GLU  46           HA       GLU  46   5.481 -17.916   4.837
  385   1HB   GLU  46          1HB       GLU  46   4.736 -16.026   6.402
  386   2HB   GLU  46          2HB       GLU  46   4.714 -14.996   4.969
  387   1HG   GLU  46          1HG       GLU  46   3.204 -16.700   3.874
  388   2HG   GLU  46          2HG       GLU  46   3.102 -17.519   5.433
  389    H    ILE  47           H        ILE  47   7.271 -17.873   2.911
  390    HA   ILE  47           HA       ILE  47   6.009 -16.333   0.654
  391    HB   ILE  47           HB       ILE  47   8.937 -17.003   1.097
  392   1HG1  ILE  47          1HG1      ILE  47   7.569 -14.336   0.626
  393   2HG1  ILE  47          2HG1      ILE  47   7.948 -14.962   2.230
  394   1HG2  ILE  47          1HG2      ILE  47   7.441 -16.005  -1.338
  395   2HG2  ILE  47          2HG2      ILE  47   9.172 -15.742  -1.132
  396   3HG2  ILE  47          3HG2      ILE  47   8.535 -17.383  -1.227
  397   1HD1  ILE  47          1HD1      ILE  47  10.041 -14.654   0.065
  398   2HD1  ILE  47          2HD1      ILE  47   9.682 -13.381   1.229
  399   3HD1  ILE  47          3HD1      ILE  47  10.302 -14.936   1.785
  400    H    LYS  48           H        LYS  48   4.938 -17.801  -0.602
  401    HA   LYS  48           HA       LYS  48   5.885 -20.607  -0.651
  402   1HB   LYS  48          1HB       LYS  48   3.421 -19.928  -0.400
  403   2HB   LYS  48          2HB       LYS  48   3.480 -19.484  -2.106
  404   1HG   LYS  48          1HG       LYS  48   4.393 -21.836  -2.538
  405   2HG   LYS  48          2HG       LYS  48   3.913 -22.214  -0.883
  406   1HD   LYS  48          1HD       LYS  48   2.064 -21.158  -3.044
  407   2HD   LYS  48          2HD       LYS  48   2.139 -22.832  -2.495
  408   1HE   LYS  48          1HE       LYS  48   1.688 -21.875  -0.132
  409   2HE   LYS  48          2HE       LYS  48   1.199 -20.403  -0.972
  410   1HZ   LYS  48          1HZ       LYS  48   0.052 -22.716  -2.167
  411   2HZ   LYS  48          2HZ       LYS  48  -0.348 -22.623  -0.521
  412   3HZ   LYS  48          3HZ       LYS  48  -0.713 -21.327  -1.557
  413    H    GLU  49           H        GLU  49   5.154 -17.965  -2.947
  414    HA   GLU  49           HA       GLU  49   6.439 -19.440  -5.158
  415   1HB   GLU  49          1HB       GLU  49   5.219 -16.665  -5.003
  416   2HB   GLU  49          2HB       GLU  49   5.857 -17.396  -6.476
  417   1HG   GLU  49          1HG       GLU  49   3.729 -18.744  -4.804
  418   2HG   GLU  49          2HG       GLU  49   3.331 -17.620  -6.104
  419    H    GLN  50           H        GLN  50   8.669 -19.482  -5.008
  420    HA   GLN  50           HA       GLN  50  10.132 -17.209  -3.868
  421   1HB   GLN  50          1HB       GLN  50  10.854 -19.589  -3.551
  422   2HB   GLN  50          2HB       GLN  50  11.211 -19.667  -5.277
  423   1HG   GLN  50          1HG       GLN  50  12.831 -17.842  -5.052
  424   2HG   GLN  50          2HG       GLN  50  12.446 -17.690  -3.337
  425   1HE2  GLN  50          2HE2      GLN  50  14.828 -18.204  -3.011
  426   2HE2  GLN  50          1HE2      GLN  50  15.314 -19.831  -3.027
  427    H    GLU  51           H        GLU  51   9.171 -18.329  -7.021
  428    HA   GLU  51           HA       GLU  51  11.192 -16.831  -8.481
  429   1HB   GLU  51          1HB       GLU  51   8.558 -18.057  -9.360
  430   2HB   GLU  51          2HB       GLU  51   9.696 -17.285 -10.465
  431   1HG   GLU  51          1HG       GLU  51  11.448 -18.884  -9.785
  432   2HG   GLU  51          2HG       GLU  51  10.311 -19.660  -8.681
  433    H    VAL  52           H        VAL  52   8.147 -15.972  -7.032
  434    HA   VAL  52           HA       VAL  52   7.789 -13.582  -8.697
  435    HB   VAL  52           HB       VAL  52   6.620 -14.380  -6.008
  436   1HG1  VAL  52          1HG1      VAL  52   6.154 -11.994  -7.808
  437   2HG1  VAL  52          2HG1      VAL  52   4.945 -12.533  -6.643
  438   3HG1  VAL  52          3HG1      VAL  52   6.532 -12.002  -6.085
  439   1HG2  VAL  52          1HG2      VAL  52   6.007 -15.710  -8.107
  440   2HG2  VAL  52          2HG2      VAL  52   4.658 -14.978  -7.238
  441   3HG2  VAL  52          3HG2      VAL  52   5.268 -14.227  -8.712
  442    H    VAL  53           H        VAL  53   8.938 -14.219  -5.342
  443    HA   VAL  53           HA       VAL  53   9.729 -11.512  -4.865
  444    HB   VAL  53           HB       VAL  53  10.838 -14.092  -3.708
  445   1HG1  VAL  53          1HG1      VAL  53  11.128 -11.185  -2.924
  446   2HG1  VAL  53          2HG1      VAL  53  11.417 -12.501  -1.787
  447   3HG1  VAL  53          3HG1      VAL  53  12.408 -12.356  -3.238
  448   1HG2  VAL  53          1HG2      VAL  53   8.598 -12.226  -2.885
  449   2HG2  VAL  53          2HG2      VAL  53   8.488 -13.950  -3.240
  450   3HG2  VAL  53          3HG2      VAL  53   9.315 -13.402  -1.783
  451    H    ASP  54           H        ASP  54  11.320 -14.240  -6.428
  452    HA   ASP  54           HA       ASP  54  13.962 -13.198  -6.515
  453   1HB   ASP  54          1HB       ASP  54  13.294 -15.528  -7.166
  454   2HB   ASP  54          2HB       ASP  54  12.603 -14.870  -8.649
  455    H    LYS  55           H        LYS  55  11.229 -12.786  -8.784
  456    HA   LYS  55           HA       LYS  55  12.738 -11.145 -10.612
  457   1HB   LYS  55          1HB       LYS  55  10.639 -12.333 -11.261
  458   2HB   LYS  55          2HB       LYS  55   9.730 -11.250 -10.206
  459   1HG   LYS  55          1HG       LYS  55  10.310  -9.333 -11.528
  460   2HG   LYS  55          2HG       LYS  55  11.494 -10.255 -12.456
  461   1HD   LYS  55          1HD       LYS  55   9.803 -11.516 -13.559
  462   2HD   LYS  55          2HD       LYS  55   8.562 -10.991 -12.421
  463   1HE   LYS  55          1HE       LYS  55   8.829  -8.659 -13.242
  464   2HE   LYS  55          2HE       LYS  55  10.006  -9.230 -14.424
  465   1HZ   LYS  55          1HZ       LYS  55   7.735 -10.844 -14.612
  466   2HZ   LYS  55          2HZ       LYS  55   7.210  -9.232 -14.613
  467   3HZ   LYS  55          3HZ       LYS  55   8.346  -9.755 -15.764
  468    H    VAL  56           H        VAL  56  11.038 -10.439  -7.630
  469    HA   VAL  56           HA       VAL  56  10.743  -7.592  -7.997
  470    HB   VAL  56           HB       VAL  56  11.186  -9.245  -5.497
  471   1HG1  VAL  56          1HG1      VAL  56  10.447  -6.348  -5.944
  472   2HG1  VAL  56          2HG1      VAL  56  10.087  -7.189  -4.436
  473   3HG1  VAL  56          3HG1      VAL  56  11.760  -6.994  -4.959
  474   1HG2  VAL  56          1HG2      VAL  56   9.112  -9.644  -6.983
  475   2HG2  VAL  56          2HG2      VAL  56   8.816  -9.272  -5.287
  476   3HG2  VAL  56          3HG2      VAL  56   8.613  -8.020  -6.512
  477    H    MET  57           H        MET  57  13.269  -9.475  -6.289
  478    HA   MET  57           HA       MET  57  15.028  -7.342  -5.791
  479   1HB   MET  57          1HB       MET  57  15.601 -10.254  -6.399
  480   2HB   MET  57          2HB       MET  57  16.830  -9.120  -5.836
  481   1HG   MET  57          1HG       MET  57  14.239  -9.643  -4.357
  482   2HG   MET  57          2HG       MET  57  15.750 -10.479  -3.999
  483   1HE   MET  57          1HE       MET  57  15.005  -9.736  -1.760
  484   2HE   MET  57          2HE       MET  57  15.505  -8.231  -0.994
  485   3HE   MET  57          3HE       MET  57  13.975  -8.312  -1.878
  486    H    GLU  58           H        GLU  58  14.362  -8.934  -8.831
  487    HA   GLU  58           HA       GLU  58  16.749  -7.720 -10.101
  488   1HB   GLU  58          1HB       GLU  58  15.787 -10.023 -10.768
  489   2HB   GLU  58          2HB       GLU  58  14.467  -9.125 -11.519
  490   1HG   GLU  58          1HG       GLU  58  16.083  -9.494 -13.247
  491   2HG   GLU  58          2HG       GLU  58  16.248  -7.803 -12.775
  492    H    THR  59           H        THR  59  13.273  -7.138  -9.881
  493    HA   THR  59           HA       THR  59  13.285  -5.058 -11.904
  494    HB   THR  59           HB       THR  59  11.155  -4.352 -10.746
  495    HG1  THR  59           HG1      THR  59  12.012  -6.414  -9.035
  496   1HG2  THR  59          1HG2      THR  59  11.577  -7.217 -11.585
  497   2HG2  THR  59          2HG2      THR  59   9.979  -6.593 -11.176
  498   3HG2  THR  59          3HG2      THR  59  10.880  -5.896 -12.522
  499    H    LEU  60           H        LEU  60  13.537  -4.972  -8.299
  500    HA   LEU  60           HA       LEU  60  13.932  -2.141  -8.162
  501   1HB   LEU  60          1HB       LEU  60  15.172  -4.267  -6.391
  502   2HB   LEU  60          2HB       LEU  60  14.877  -2.582  -5.973
  503    HG   LEU  60           HG       LEU  60  12.669  -4.520  -6.718
  504   1HD1  LEU  60          1HD1      LEU  60  13.733  -3.723  -3.996
  505   2HD1  LEU  60          2HD1      LEU  60  12.211  -4.576  -4.257
  506   3HD1  LEU  60          3HD1      LEU  60  13.738  -5.341  -4.697
  507   1HD2  LEU  60          1HD2      LEU  60  12.766  -1.728  -5.548
  508   2HD2  LEU  60          2HD2      LEU  60  11.920  -2.272  -6.996
  509   3HD2  LEU  60          3HD2      LEU  60  11.339  -2.751  -5.403
  510    H    ASP  61           H        ASP  61  16.386  -4.770  -8.117
  511    HA   ASP  61           HA       ASP  61  18.660  -3.143  -8.316
  512   1HB   ASP  61          1HB       ASP  61  18.742  -5.607  -8.036
  513   2HB   ASP  61          2HB       ASP  61  18.210  -5.805  -9.707
  514    H    GLU  62           H        GLU  62  16.218  -3.814 -10.694
  515    HA   GLU  62           HA       GLU  62  17.853  -2.539 -12.844
  516   1HB   GLU  62          1HB       GLU  62  15.243  -4.031 -12.835
  517   2HB   GLU  62          2HB       GLU  62  15.888  -3.246 -14.269
  518   1HG   GLU  62          1HG       GLU  62  17.482  -5.286 -12.706
  519   2HG   GLU  62          2HG       GLU  62  16.406  -5.754 -14.024
  520    H    ASP  63           H        ASP  63  17.005  -1.008 -10.787
  521    HA   ASP  63           HA       ASP  63  14.660   0.462 -10.772
  522   1HB   ASP  63          1HB       ASP  63  16.719   0.865  -9.397
  523   2HB   ASP  63          2HB       ASP  63  17.377   1.757 -10.767
  524    H    GLY  64           H        GLY  64  17.377   0.808 -13.034
  525   1HA   GLY  64          1HA       GLY  64  17.581   1.933 -15.062
  526   2HA   GLY  64          2HA       GLY  64  15.898   1.447 -15.297
  527    H    ASP  65           H        ASP  65  15.605   3.310 -12.629
  528    HA   ASP  65           HA       ASP  65  15.163   5.761 -14.263
  529   1HB   ASP  65          1HB       ASP  65  13.893   4.815 -11.688
  530   2HB   ASP  65          2HB       ASP  65  13.579   6.394 -12.410
  531    H    GLY  66           H        GLY  66  17.358   4.661 -11.793
  532   1HA   GLY  66          1HA       GLY  66  19.061   5.909 -10.776
  533   2HA   GLY  66          2HA       GLY  66  18.351   7.355 -11.494
  534    H    GLU  67           H        GLU  67  15.664   6.744 -10.314
  535    HA   GLU  67           HA       GLU  67  16.178   6.848  -7.407
  536   1HB   GLU  67          1HB       GLU  67  15.149   9.007  -7.086
  537   2HB   GLU  67          2HB       GLU  67  16.394   9.189  -8.321
  538   1HG   GLU  67          1HG       GLU  67  14.542   8.793 -10.043
  539   2HG   GLU  67          2HG       GLU  67  13.403   9.024  -8.716
  540    H    CYS  68           H        CYS  68  14.514   5.895  -6.283
  541    HA   CYS  68           HA       CYS  68  12.022   5.213  -7.802
  542   1HB   CYS  68          1HB       CYS  68  12.833   3.987  -5.167
  543   2HB   CYS  68          2HB       CYS  68  11.810   3.314  -6.435
  544    HG   CYS  68           HG       CYS  68  13.863   2.240  -7.294
  545    H    ASP  69           H        ASP  69  10.167   6.237  -7.221
  546    HA   ASP  69           HA       ASP  69  10.207   8.082  -4.931
  547   1HB   ASP  69          1HB       ASP  69   9.138   8.560  -7.210
  548   2HB   ASP  69          2HB       ASP  69   7.848   7.462  -6.719
  549    H    PHE  70           H        PHE  70   7.772   8.049  -3.838
  550    HA   PHE  70           HA       PHE  70   7.784   5.604  -2.250
  551   1HB   PHE  70          1HB       PHE  70   7.200   7.785  -1.233
  552   2HB   PHE  70          2HB       PHE  70   5.820   7.927  -2.320
  553    HD1  PHE  70           HD1      PHE  70   3.971   6.167  -2.193
  554    HD2  PHE  70           HD2      PHE  70   7.040   6.559   0.784
  555    HE1  PHE  70           HE1      PHE  70   2.584   4.880  -0.592
  556    HE2  PHE  70           HE2      PHE  70   5.655   5.275   2.385
  557    HZ   PHE  70           HZ       PHE  70   3.425   4.432   1.697
  558    H    GLN  71           H        GLN  71   5.875   6.863  -4.932
  559    HA   GLN  71           HA       GLN  71   3.688   5.065  -4.781
  560   1HB   GLN  71          1HB       GLN  71   3.675   6.894  -6.383
  561   2HB   GLN  71          2HB       GLN  71   5.100   6.250  -7.194
  562   1HG   GLN  71          1HG       GLN  71   2.951   5.747  -8.392
  563   2HG   GLN  71          2HG       GLN  71   3.859   4.303  -7.953
  564   1HE2  GLN  71          2HE2      GLN  71   2.510   2.715  -7.109
  565   2HE2  GLN  71          1HE2      GLN  71   1.126   3.004  -6.170
  566    H    GLU  72           H        GLU  72   6.956   4.639  -6.093
  567    HA   GLU  72           HA       GLU  72   6.422   1.989  -7.155
  568   1HB   GLU  72          1HB       GLU  72   9.080   3.256  -6.413
  569   2HB   GLU  72          2HB       GLU  72   8.852   1.842  -7.443
  570   1HG   GLU  72          1HG       GLU  72   7.395   3.345  -8.924
  571   2HG   GLU  72          2HG       GLU  72   8.052   4.701  -8.007
  572    H    PHE  73           H        PHE  73   7.243   3.229  -4.025
  573    HA   PHE  73           HA       PHE  73   8.112   0.614  -2.949
  574   1HB   PHE  73          1HB       PHE  73   8.988   2.675  -1.915
  575   2HB   PHE  73          2HB       PHE  73   7.345   3.229  -1.597
  576    HD1  PHE  73           HD1      PHE  73   9.384   0.110  -1.050
  577    HD2  PHE  73           HD2      PHE  73   6.579   2.923   0.590
  578    HE1  PHE  73           HE1      PHE  73   9.405  -1.121   1.100
  579    HE2  PHE  73           HE2      PHE  73   6.601   1.689   2.739
  580    HZ   PHE  73           HZ       PHE  73   8.014  -0.332   2.995
  581    H    MET  74           H        MET  74   5.094   2.493  -2.979
  582    HA   MET  74           HA       MET  74   3.782   0.535  -1.288
  583   1HB   MET  74          1HB       MET  74   3.070   3.027  -1.999
  584   2HB   MET  74          2HB       MET  74   2.187   2.158  -3.253
  585   1HG   MET  74          1HG       MET  74   0.603   2.220  -1.536
  586   2HG   MET  74          2HG       MET  74   1.370   0.664  -1.229
  587   1HE   MET  74          1HE       MET  74   1.233   0.140   1.037
  588   2HE   MET  74          2HE       MET  74   2.986   0.171   0.876
  589   3HE   MET  74          3HE       MET  74   2.213   0.872   2.303
  590    H    ALA  75           H        ALA  75   4.270   0.779  -4.839
  591    HA   ALA  75           HA       ALA  75   2.451  -1.457  -5.376
  592   1HB   ALA  75          1HB       ALA  75   3.127   0.403  -7.003
  593   2HB   ALA  75          2HB       ALA  75   4.683  -0.418  -7.126
  594   3HB   ALA  75          3HB       ALA  75   3.206  -1.247  -7.619
  595    H    PHE  76           H        PHE  76   6.045  -1.164  -5.516
  596    HA   PHE  76           HA       PHE  76   6.470  -3.931  -5.948
  597   1HB   PHE  76          1HB       PHE  76   8.147  -1.736  -4.746
  598   2HB   PHE  76          2HB       PHE  76   8.721  -3.399  -4.634
  599    HD1  PHE  76           HD1      PHE  76   8.365  -4.768  -6.977
  600    HD2  PHE  76           HD2      PHE  76   8.924  -0.523  -6.597
  601    HE1  PHE  76           HE1      PHE  76   9.157  -4.656  -9.321
  602    HE2  PHE  76           HE2      PHE  76   9.713  -0.416  -8.939
  603    HZ   PHE  76           HZ       PHE  76   9.830  -2.480 -10.303
  604    H    VAL  77           H        VAL  77   5.842  -2.162  -2.969
  605    HA   VAL  77           HA       VAL  77   6.473  -4.309  -1.159
  606    HB   VAL  77           HB       VAL  77   4.669  -1.888  -0.964
  607   1HG1  VAL  77          1HG1      VAL  77   5.092  -4.103   1.052
  608   2HG1  VAL  77          2HG1      VAL  77   4.605  -2.479   1.536
  609   3HG1  VAL  77          3HG1      VAL  77   3.566  -3.432   0.477
  610   1HG2  VAL  77          1HG2      VAL  77   7.288  -1.864  -0.885
  611   2HG2  VAL  77          2HG2      VAL  77   6.390  -0.964   0.337
  612   3HG2  VAL  77          3HG2      VAL  77   7.081  -2.538   0.730
  613    H    SER  78           H        SER  78   3.576  -3.475  -3.015
  614    HA   SER  78           HA       SER  78   1.844  -5.397  -1.744
  615   1HB   SER  78          1HB       SER  78   0.307  -4.914  -3.483
  616   2HB   SER  78          2HB       SER  78   1.202  -3.413  -3.266
  617    HG   SER  78           HG       SER  78   0.908  -4.448  -5.492
  618    H    MET  79           H        MET  79   3.622  -5.502  -4.857
  619    HA   MET  79           HA       MET  79   2.961  -8.074  -5.671
  620   1HB   MET  79          1HB       MET  79   4.445  -6.359  -6.845
  621   2HB   MET  79          2HB       MET  79   5.773  -6.985  -5.867
  622   1HG   MET  79          1HG       MET  79   5.121  -9.305  -6.733
  623   2HG   MET  79          2HG       MET  79   4.112  -8.468  -7.912
  624   1HE   MET  79          1HE       MET  79   4.830  -7.598 -10.025
  625   2HE   MET  79          2HE       MET  79   5.244  -6.167  -9.085
  626   3HE   MET  79          3HE       MET  79   6.361  -6.760 -10.312
  627    H    VAL  80           H        VAL  80   5.485  -7.139  -3.337
  628    HA   VAL  80           HA       VAL  80   6.424  -9.854  -2.967
  629    HB   VAL  80           HB       VAL  80   6.746  -7.401  -1.209
  630   1HG1  VAL  80          1HG1      VAL  80   7.947 -10.173  -1.115
  631   2HG1  VAL  80          2HG1      VAL  80   8.776  -8.787  -0.406
  632   3HG1  VAL  80          3HG1      VAL  80   7.186  -9.262   0.190
  633   1HG2  VAL  80          1HG2      VAL  80   7.687  -7.423  -3.618
  634   2HG2  VAL  80          2HG2      VAL  80   8.818  -7.055  -2.315
  635   3HG2  VAL  80          3HG2      VAL  80   8.797  -8.664  -3.036
  636    H    THR  81           H        THR  81   4.412  -7.663  -0.977
  637    HA   THR  81           HA       THR  81   3.835  -9.479   1.115
  638    HB   THR  81           HB       THR  81   1.961  -7.377  -0.006
  639    HG1  THR  81           HG1      THR  81   4.277  -7.258   1.558
  640   1HG2  THR  81          1HG2      THR  81   2.267  -8.589   2.755
  641   2HG2  THR  81          2HG2      THR  81   1.157  -7.286   2.331
  642   3HG2  THR  81          3HG2      THR  81   0.938  -8.892   1.635
  643    H    THR  82           H        THR  82   2.113  -8.940  -1.963
  644    HA   THR  82           HA       THR  82  -0.023 -10.758  -1.485
  645    HB   THR  82           HB       THR  82  -0.038 -10.929  -4.053
  646    HG1  THR  82           HG1      THR  82   2.336 -10.281  -3.935
  647   1HG2  THR  82          1HG2      THR  82  -0.102  -8.261  -2.625
  648   2HG2  THR  82          2HG2      THR  82  -0.675  -8.495  -4.277
  649   3HG2  THR  82          3HG2      THR  82  -1.464  -9.337  -2.942
  650    H    ALA  83           H        ALA  83   3.108 -11.309  -3.131
  651    HA   ALA  83           HA       ALA  83   2.779 -14.030  -3.734
  652   1HB   ALA  83          1HB       ALA  83   4.743 -12.471  -4.308
  653   2HB   ALA  83          2HB       ALA  83   5.388 -12.889  -2.721
  654   3HB   ALA  83          3HB       ALA  83   5.144 -14.146  -3.933
  655    H    CYS  84           H        CYS  84   2.934 -12.569  -0.641
  656    HA   CYS  84           HA       CYS  84   4.037 -14.880   0.755
  657   1HB   CYS  84          1HB       CYS  84   2.378 -12.643   1.945
  658   2HB   CYS  84          2HB       CYS  84   3.535 -13.682   2.776
  659    HG   CYS  84           HG       CYS  84   5.421 -12.285   1.940
  660    H    HIS  85           H        HIS  85   1.031 -14.144  -0.634
  661    HA   HIS  85           HA       HIS  85  -1.090 -15.139  -0.450
  662   1HB   HIS  85          1HB       HIS  85   0.678 -17.435   0.449
  663   2HB   HIS  85          2HB       HIS  85  -1.018 -17.593  -0.011
  664    HD1  HIS  85           HD1      HIS  85   2.219 -16.245  -1.527
  665    HD2  HIS  85           HD2      HIS  85  -1.349 -18.043  -2.716
  666    HE1  HIS  85           HE1      HIS  85   2.403 -16.619  -4.025
  667    H    GLU  86           H        GLU  86  -2.073 -17.024   1.391
  668    HA   GLU  86           HA       GLU  86  -3.070 -17.056   3.514
  669   1HB   GLU  86          1HB       GLU  86  -0.439 -15.878   4.444
  670   2HB   GLU  86          2HB       GLU  86  -1.565 -16.863   5.379
  671   1HG   GLU  86          1HG       GLU  86   0.005 -17.781   2.952
  672   2HG   GLU  86          2HG       GLU  86   0.330 -18.232   4.626
  673    H    PHE  87           H        PHE  87  -2.671 -14.353   1.854
  674    HA   PHE  87           HA       PHE  87  -2.810 -12.228   3.755
  675   1HB   PHE  87          1HB       PHE  87  -2.548 -12.146   1.158
  676   2HB   PHE  87          2HB       PHE  87  -4.310 -12.182   1.130
  677    HD1  PHE  87           HD1      PHE  87  -5.524 -10.457   2.697
  678    HD2  PHE  87           HD2      PHE  87  -1.442 -10.089   1.410
  679    HE1  PHE  87           HE1      PHE  87  -5.587  -8.029   3.192
  680    HE2  PHE  87           HE2      PHE  87  -1.505  -7.661   1.907
  681    HZ   PHE  87           HZ       PHE  87  -3.577  -6.631   2.798
  682    H    PHE  88           H        PHE  88  -5.462 -13.891   2.015
  683    HA   PHE  88           HA       PHE  88  -7.434 -12.801   3.933
  684   1HB   PHE  88          1HB       PHE  88  -8.025 -14.791   1.742
  685   2HB   PHE  88          2HB       PHE  88  -9.087 -13.563   2.433
  686    HD1  PHE  88           HD1      PHE  88  -7.757 -11.089   2.357
  687    HD2  PHE  88           HD2      PHE  88  -7.446 -14.307  -0.475
  688    HE1  PHE  88           HE1      PHE  88  -7.048  -9.481   0.606
  689    HE2  PHE  88           HE2      PHE  88  -6.740 -12.697  -2.224
  690    HZ   PHE  88           HZ       PHE  88  -6.541 -10.286  -1.684
  691    H    GLU  89           H        GLU  89  -5.837 -15.828   3.141
  692    HA   GLU  89           HA       GLU  89  -7.385 -17.232   5.260
  693   1HB   GLU  89          1HB       GLU  89  -5.451 -18.251   3.159
  694   2HB   GLU  89          2HB       GLU  89  -6.248 -19.269   4.359
  695   1HG   GLU  89          1HG       GLU  89  -7.741 -17.498   2.407
  696   2HG   GLU  89          2HG       GLU  89  -7.418 -19.209   2.125
  697    H    HIS  90           H        HIS  90  -5.936 -15.500   6.576
  698    HA   HIS  90           HA       HIS  90  -3.171 -16.160   7.014
  699   1HB   HIS  90          1HB       HIS  90  -4.230 -13.983   7.663
  700   2HB   HIS  90          2HB       HIS  90  -5.100 -14.830   8.942
  701    HD1  HIS  90           HD1      HIS  90  -1.510 -14.219   7.815
  702    HD2  HIS  90           HD2      HIS  90  -3.645 -15.104  11.285
  703    HE1  HIS  90           HE1      HIS  90   0.157 -14.143   9.721
  704    H    GLU  91           H        GLU  91  -3.824 -18.611   7.036
  705    HA   GLU  91           HA       GLU  91  -5.104 -19.780   9.280
  706   1HB   GLU  91          1HB       GLU  91  -4.361 -20.935   7.127
  707   2HB   GLU  91          2HB       GLU  91  -2.745 -21.001   7.829
  708   1HG   GLU  91          1HG       GLU  91  -3.802 -23.085   8.369
  709   2HG   GLU  91          2HG       GLU  91  -3.797 -22.129   9.852
  710   1H    MET   0          1H        MET   0   9.481  -6.833  13.551
  711   2H    MET   0          2H        MET   0   8.675  -8.324  13.673
  712   3H    MET   0          3H        MET   0   7.886  -6.982  12.992
  713    HA   MET   0           HA       MET   0   7.043  -7.267  15.185
  714   1HB   MET   0          1HB       MET   0   8.579  -7.246  17.121
  715   2HB   MET   0          2HB       MET   0   8.929  -8.604  16.050
  716   1HG   MET   0          1HG       MET   0  10.689  -7.159  14.947
  717   2HG   MET   0          2HG       MET   0  10.430  -5.979  16.232
  718   1HE   MET   0          1HE       MET   0  13.067  -6.307  16.373
  719   2HE   MET   0          2HE       MET   0  12.258  -5.850  17.870
  720   3HE   MET   0          3HE       MET   0  13.535  -7.063  17.902
  721    H    SER   1           H        SER   1   9.036  -5.157  13.483
  722    HA   SER   1           HA       SER   1   9.135  -2.916  15.270
  723   1HB   SER   1          1HB       SER   1   9.742  -1.620  13.351
  724   2HB   SER   1          2HB       SER   1  10.426  -3.220  13.080
  725    HG   SER   1           HG       SER   1   7.935  -3.223  12.174
  726    H    GLU   2           H        GLU   2   7.858  -0.822  14.734
  727    HA   GLU   2           HA       GLU   2   5.099  -1.263  15.203
  728   1HB   GLU   2          1HB       GLU   2   6.397   1.177  13.949
  729   2HB   GLU   2          2HB       GLU   2   4.806   1.127  14.708
  730   1HG   GLU   2          1HG       GLU   2   7.342   0.363  16.173
  731   2HG   GLU   2          2HG       GLU   2   6.688   2.002  16.183
  732    H    LEU   3           H        LEU   3   6.896  -0.884  12.193
  733    HA   LEU   3           HA       LEU   3   4.654  -0.521  10.468
  734   1HB   LEU   3          1HB       LEU   3   7.287  -0.393  10.054
  735   2HB   LEU   3          2HB       LEU   3   7.061  -2.053   9.517
  736    HG   LEU   3           HG       LEU   3   5.642   0.406   8.447
  737   1HD1  LEU   3          1HD1      LEU   3   8.051  -0.102   7.753
  738   2HD1  LEU   3          2HD1      LEU   3   7.420  -1.562   6.991
  739   3HD1  LEU   3          3HD1      LEU   3   6.879   0.024   6.441
  740   1HD2  LEU   3          1HD2      LEU   3   5.215  -2.551   7.984
  741   2HD2  LEU   3          2HD2      LEU   3   4.014  -1.310   8.343
  742   3HD2  LEU   3          3HD2      LEU   3   4.777  -1.363   6.756
  743    H    GLU   4           H        GLU   4   6.402  -3.544  11.363
  744    HA   GLU   4           HA       GLU   4   4.845  -5.321   9.848
  745   1HB   GLU   4          1HB       GLU   4   6.237  -5.606  12.514
  746   2HB   GLU   4          2HB       GLU   4   5.330  -6.953  11.827
  747   1HG   GLU   4          1HG       GLU   4   7.665  -7.148  11.160
  748   2HG   GLU   4          2HG       GLU   4   6.695  -6.752   9.742
  749    H    LYS   5           H        LYS   5   4.273  -4.139  13.153
  750    HA   LYS   5           HA       LYS   5   1.919  -5.480  13.820
  751   1HB   LYS   5          1HB       LYS   5   2.675  -2.597  14.339
  752   2HB   LYS   5          2HB       LYS   5   1.341  -3.431  15.134
  753   1HG   LYS   5          1HG       LYS   5   3.024  -5.192  15.862
  754   2HG   LYS   5          2HG       LYS   5   4.289  -4.103  15.291
  755   1HD   LYS   5          1HD       LYS   5   3.303  -2.320  16.789
  756   2HD   LYS   5          2HD       LYS   5   2.255  -3.565  17.470
  757   1HE   LYS   5          1HE       LYS   5   4.131  -3.478  18.929
  758   2HE   LYS   5          2HE       LYS   5   4.402  -4.900  17.921
  759   1HZ   LYS   5          1HZ       LYS   5   5.467  -2.723  16.567
  760   2HZ   LYS   5          2HZ       LYS   5   5.995  -2.590  18.173
  761   3HZ   LYS   5          3HZ       LYS   5   6.310  -4.008  17.292
  762    H    ALA   6           H        ALA   6   2.299  -2.534  11.872
  763    HA   ALA   6           HA       ALA   6  -0.564  -2.268  11.357
  764   1HB   ALA   6          1HB       ALA   6   1.935  -0.842  10.491
  765   2HB   ALA   6          2HB       ALA   6   0.448  -0.577   9.584
  766   3HB   ALA   6          3HB       ALA   6   0.513  -0.193  11.305
  767    H    MET   7           H        MET   7   2.170  -3.743   9.662
  768    HA   MET   7           HA       MET   7   0.855  -3.993   7.127
  769   1HB   MET   7          1HB       MET   7   3.348  -4.550   7.896
  770   2HB   MET   7          2HB       MET   7   2.689  -6.169   8.118
  771   1HG   MET   7          1HG       MET   7   3.426  -6.222   5.890
  772   2HG   MET   7          2HG       MET   7   1.716  -5.828   5.708
  773   1HE   MET   7          1HE       MET   7   2.005  -5.045   3.446
  774   2HE   MET   7          2HE       MET   7   0.968  -3.824   4.197
  775   3HE   MET   7          3HE       MET   7   2.254  -3.336   3.095
  776    H    VAL   8           H        VAL   8   1.033  -6.156   9.943
  777    HA   VAL   8           HA       VAL   8  -0.766  -8.143   8.869
  778    HB   VAL   8           HB       VAL   8  -0.168  -7.531  11.777
  779   1HG1  VAL   8          1HG1      VAL   8  -1.079 -10.030  10.318
  780   2HG1  VAL   8          2HG1      VAL   8  -0.631  -9.972  12.023
  781   3HG1  VAL   8          3HG1      VAL   8  -2.035  -9.072  11.449
  782   1HG2  VAL   8          1HG2      VAL   8   1.905  -7.808  10.417
  783   2HG2  VAL   8          2HG2      VAL   8   1.676  -9.137  11.554
  784   3HG2  VAL   8          3HG2      VAL   8   1.297  -9.362   9.846
  785    H    ALA   9           H        ALA   9  -1.188  -5.243  10.874
  786    HA   ALA   9           HA       ALA   9  -3.904  -5.613  11.607
  787   1HB   ALA   9          1HB       ALA   9  -2.266  -3.749  12.318
  788   2HB   ALA   9          2HB       ALA   9  -2.746  -2.932  10.831
  789   3HB   ALA   9          3HB       ALA   9  -3.950  -3.288  12.070
  790    H    LEU  10           H        LEU  10  -2.501  -4.023   8.731
  791    HA   LEU  10           HA       LEU  10  -4.794  -3.177   7.418
  792   1HB   LEU  10          1HB       LEU  10  -2.198  -4.330   6.453
  793   2HB   LEU  10          2HB       LEU  10  -3.469  -4.033   5.271
  794    HG   LEU  10           HG       LEU  10  -2.711  -1.870   7.240
  795   1HD1  LEU  10          1HD1      LEU  10  -1.246  -2.662   4.720
  796   2HD1  LEU  10          2HD1      LEU  10  -1.191  -1.014   5.347
  797   3HD1  LEU  10          3HD1      LEU  10  -0.578  -2.349   6.320
  798   1HD2  LEU  10          1HD2      LEU  10  -3.859  -1.912   4.425
  799   2HD2  LEU  10          2HD2      LEU  10  -4.701  -1.451   5.903
  800   3HD2  LEU  10          3HD2      LEU  10  -3.403  -0.439   5.277
  801    H    ILE  11           H        ILE  11  -3.363  -6.453   7.348
  802    HA   ILE  11           HA       ILE  11  -5.340  -7.663   5.688
  803    HB   ILE  11           HB       ILE  11  -3.824  -8.995   7.955
  804   1HG1  ILE  11          1HG1      ILE  11  -2.971  -8.584   5.070
  805   2HG1  ILE  11          2HG1      ILE  11  -2.328  -7.681   6.442
  806   1HG2  ILE  11          1HG2      ILE  11  -5.659 -10.300   6.875
  807   2HG2  ILE  11          2HG2      ILE  11  -4.864 -10.074   5.317
  808   3HG2  ILE  11          3HG2      ILE  11  -4.067 -11.003   6.587
  809   1HD1  ILE  11          1HD1      ILE  11  -1.661  -9.887   7.473
  810   2HD1  ILE  11          2HD1      ILE  11  -2.113 -10.662   5.955
  811   3HD1  ILE  11          3HD1      ILE  11  -0.797  -9.489   5.988
  812    H    ASP  12           H        ASP  12  -5.086  -7.281   9.204
  813    HA   ASP  12           HA       ASP  12  -7.271  -8.711  10.145
  814   1HB   ASP  12          1HB       ASP  12  -5.572  -7.237  11.410
  815   2HB   ASP  12          2HB       ASP  12  -6.708  -5.918  11.135
  816    H    VAL  13           H        VAL  13  -7.276  -5.318   8.989
  817    HA   VAL  13           HA       VAL  13 -10.184  -5.147   9.156
  818    HB   VAL  13           HB       VAL  13  -8.106  -3.301   7.931
  819   1HG1  VAL  13          1HG1      VAL  13 -11.103  -3.029   8.264
  820   2HG1  VAL  13          2HG1      VAL  13 -10.046  -1.630   8.077
  821   3HG1  VAL  13          3HG1      VAL  13 -10.154  -2.833   6.791
  822   1HG2  VAL  13          1HG2      VAL  13  -9.672  -3.258  10.531
  823   2HG2  VAL  13          2HG2      VAL  13  -7.930  -3.457  10.351
  824   3HG2  VAL  13          3HG2      VAL  13  -8.687  -1.917   9.948
  825    H    PHE  14           H        PHE  14  -7.917  -5.818   6.499
  826    HA   PHE  14           HA       PHE  14  -9.838  -5.409   4.446
  827   1HB   PHE  14          1HB       PHE  14  -7.388  -5.810   4.039
  828   2HB   PHE  14          2HB       PHE  14  -7.650  -7.513   4.421
  829    HD1  PHE  14           HD1      PHE  14  -8.359  -4.809   2.013
  830    HD2  PHE  14           HD2      PHE  14  -8.896  -8.975   2.912
  831    HE1  PHE  14           HE1      PHE  14  -9.133  -5.210  -0.308
  832    HE2  PHE  14           HE2      PHE  14  -9.674  -9.377   0.589
  833    HZ   PHE  14           HZ       PHE  14  -9.793  -7.495  -1.024
  834    H    HIS  15           H        HIS  15  -9.216  -8.123   6.597
  835    HA   HIS  15           HA       HIS  15 -11.109  -9.898   5.247
  836   1HB   HIS  15          1HB       HIS  15  -9.073 -10.662   6.561
  837   2HB   HIS  15          2HB       HIS  15  -9.947 -10.208   8.024
  838    HD1  HIS  15           HD1      HIS  15 -12.236 -11.507   8.476
  839    HD2  HIS  15           HD2      HIS  15  -9.866 -13.101   5.440
  840    HE1  HIS  15           HE1      HIS  15 -13.120 -13.837   8.026
  841    H    GLN  16           H        GLN  16 -11.146  -7.698   7.999
  842    HA   GLN  16           HA       GLN  16 -13.480  -8.563   9.302
  843   1HB   GLN  16          1HB       GLN  16 -11.982  -6.738  10.119
  844   2HB   GLN  16          2HB       GLN  16 -12.625  -5.683   8.862
  845   1HG   GLN  16          1HG       GLN  16 -13.791  -5.248  10.965
  846   2HG   GLN  16          2HG       GLN  16 -14.909  -5.984   9.820
  847   1HE2  GLN  16          2HE2      GLN  16 -15.685  -8.138  10.275
  848   2HE2  GLN  16          1HE2      GLN  16 -15.368  -8.923  11.747
  849    H    TYR  17           H        TYR  17 -13.219  -6.316   6.531
  850    HA   TYR  17           HA       TYR  17 -16.079  -5.966   6.319
  851   1HB   TYR  17          1HB       TYR  17 -13.748  -5.419   4.473
  852   2HB   TYR  17          2HB       TYR  17 -15.410  -5.171   3.940
  853    HD1  TYR  17           HD1      TYR  17 -13.267  -4.424   6.939
  854    HD2  TYR  17           HD2      TYR  17 -16.302  -3.028   4.235
  855    HE1  TYR  17           HE1      TYR  17 -13.308  -2.239   8.111
  856    HE2  TYR  17           HE2      TYR  17 -16.341  -0.845   5.409
  857    HH   TYR  17           HH       TYR  17 -15.705  -0.094   7.915
  858    H    SER  18           H        SER  18 -13.720  -7.960   4.526
  859    HA   SER  18           HA       SER  18 -15.983  -9.445   3.269
  860   1HB   SER  18          1HB       SER  18 -14.192 -10.423   1.839
  861   2HB   SER  18          2HB       SER  18 -14.254  -8.665   1.740
  862    HG   SER  18           HG       SER  18 -12.141  -9.906   2.167
  863    H    GLY  19           H        GLY  19 -16.110 -10.198   5.790
  864   1HA   GLY  19          1HA       GLY  19 -14.557 -12.762   5.978
  865   2HA   GLY  19          2HA       GLY  19 -14.991 -11.805   7.399
  866    H    ARG  20           H        ARG  20 -17.580 -11.224   5.703
  867    HA   ARG  20           HA       ARG  20 -19.276 -13.206   7.021
  868   1HB   ARG  20          1HB       ARG  20 -19.756 -11.129   4.864
  869   2HB   ARG  20          2HB       ARG  20 -21.019 -12.234   5.410
  870   1HG   ARG  20          1HG       ARG  20 -20.852 -11.399   7.679
  871   2HG   ARG  20          2HG       ARG  20 -19.457 -10.406   7.255
  872   1HD   ARG  20          1HD       ARG  20 -21.814  -9.283   7.346
  873   2HD   ARG  20          2HD       ARG  20 -20.746  -8.904   5.995
  874    HE   ARG  20           HE       ARG  20 -22.479 -11.170   5.429
  875   1HH1  ARG  20          1HH1      ARG  20 -21.606  -7.996   4.688
  876   2HH1  ARG  20          2HH1      ARG  20 -23.088  -7.597   3.887
  877   1HH2  ARG  20          1HH2      ARG  20 -24.667 -10.558   4.761
  878   2HH2  ARG  20          2HH2      ARG  20 -24.821  -9.047   3.929
  879    H    GLU  21           H        GLU  21 -17.698 -13.088   3.873
  880    HA   GLU  21           HA       GLU  21 -18.492 -15.922   3.613
  881   1HB   GLU  21          1HB       GLU  21 -19.232 -15.611   1.246
  882   2HB   GLU  21          2HB       GLU  21 -20.285 -14.781   2.392
  883   1HG   GLU  21          1HG       GLU  21 -18.845 -12.702   1.986
  884   2HG   GLU  21          2HG       GLU  21 -18.158 -13.574   0.615
  885    H    GLY  22           H        GLY  22 -16.729 -13.202   2.097
  886   1HA   GLY  22          1HA       GLY  22 -14.696 -13.224   0.908
  887   2HA   GLY  22          2HA       GLY  22 -14.180 -14.276   2.221
  888    H    ASP  23           H        ASP  23 -16.804 -15.466   0.336
  889    HA   ASP  23           HA       ASP  23 -15.599 -17.882  -0.392
  890   1HB   ASP  23          1HB       ASP  23 -17.641 -16.299  -1.991
  891   2HB   ASP  23          2HB       ASP  23 -17.273 -18.007  -2.233
  892    H    LYS  24           H        LYS  24 -15.840 -14.952  -2.434
  893    HA   LYS  24           HA       LYS  24 -13.720 -16.021  -4.213
  894   1HB   LYS  24          1HB       LYS  24 -15.090 -13.324  -4.397
  895   2HB   LYS  24          2HB       LYS  24 -14.261 -14.207  -5.679
  896   1HG   LYS  24          1HG       LYS  24 -16.860 -14.991  -4.329
  897   2HG   LYS  24          2HG       LYS  24 -16.656 -14.456  -5.997
  898   1HD   LYS  24          1HD       LYS  24 -15.044 -16.465  -6.246
  899   2HD   LYS  24          2HD       LYS  24 -15.751 -17.048  -4.738
  900   1HE   LYS  24          1HE       LYS  24 -17.261 -16.411  -7.290
  901   2HE   LYS  24          2HE       LYS  24 -16.951 -18.019  -6.635
  902   1HZ   LYS  24          1HZ       LYS  24 -18.394 -15.926  -5.117
  903   2HZ   LYS  24          2HZ       LYS  24 -19.190 -17.035  -6.128
  904   3HZ   LYS  24          3HZ       LYS  24 -18.310 -17.587  -4.783
  905    H    HIS  25           H        HIS  25 -12.123 -14.056  -4.851
  906    HA   HIS  25           HA       HIS  25 -11.217 -12.668  -2.352
  907   1HB   HIS  25          1HB       HIS  25  -9.548 -14.306  -4.285
  908   2HB   HIS  25          2HB       HIS  25  -8.851 -13.163  -3.137
  909    HD1  HIS  25           HD1      HIS  25 -10.998 -13.849  -0.848
  910    HD2  HIS  25           HD2      HIS  25  -8.599 -16.590  -2.875
  911    HE1  HIS  25           HE1      HIS  25 -10.815 -15.884   0.648
  912    H    LYS  26           H        LYS  26 -12.775 -11.501  -4.324
  913    HA   LYS  26           HA       LYS  26 -10.839  -9.594  -5.544
  914   1HB   LYS  26          1HB       LYS  26 -13.309 -10.553  -6.996
  915   2HB   LYS  26          2HB       LYS  26 -11.963  -9.614  -7.644
  916   1HG   LYS  26          1HG       LYS  26 -10.482 -11.631  -7.011
  917   2HG   LYS  26          2HG       LYS  26 -11.992 -12.525  -6.837
  918   1HD   LYS  26          1HD       LYS  26 -12.602 -11.992  -9.154
  919   2HD   LYS  26          2HD       LYS  26 -11.125 -11.044  -9.337
  920   1HE   LYS  26          1HE       LYS  26 -11.166 -13.991  -8.631
  921   2HE   LYS  26          2HE       LYS  26 -10.944 -13.372 -10.267
  922   1HZ   LYS  26          1HZ       LYS  26  -9.202 -12.015  -8.536
  923   2HZ   LYS  26          2HZ       LYS  26  -9.019 -13.683  -8.274
  924   3HZ   LYS  26          3HZ       LYS  26  -8.814 -13.043  -9.832
  925    H    LEU  27           H        LEU  27 -11.692  -7.435  -5.729
  926    HA   LEU  27           HA       LEU  27 -14.276  -6.959  -4.260
  927   1HB   LEU  27          1HB       LEU  27 -11.637  -5.507  -4.218
  928   2HB   LEU  27          2HB       LEU  27 -13.119  -4.628  -3.857
  929    HG   LEU  27           HG       LEU  27 -12.400  -7.215  -2.453
  930   1HD1  LEU  27          1HD1      LEU  27 -10.583  -5.577  -2.108
  931   2HD1  LEU  27          2HD1      LEU  27 -11.765  -4.381  -1.579
  932   3HD1  LEU  27          3HD1      LEU  27 -11.499  -5.836  -0.622
  933   1HD2  LEU  27          1HD2      LEU  27 -14.403  -4.991  -2.012
  934   2HD2  LEU  27          2HD2      LEU  27 -14.670  -6.732  -2.017
  935   3HD2  LEU  27          3HD2      LEU  27 -13.858  -5.970  -0.654
  936    H    LYS  28           H        LYS  28 -15.733  -5.539  -5.227
  937    HA   LYS  28           HA       LYS  28 -15.157  -4.864  -8.057
  938   1HB   LYS  28          1HB       LYS  28 -17.691  -4.792  -6.392
  939   2HB   LYS  28          2HB       LYS  28 -17.613  -4.235  -8.064
  940   1HG   LYS  28          1HG       LYS  28 -17.129  -6.397  -8.891
  941   2HG   LYS  28          2HG       LYS  28 -16.652  -6.995  -7.302
  942   1HD   LYS  28          1HD       LYS  28 -18.878  -7.852  -7.929
  943   2HD   LYS  28          2HD       LYS  28 -18.985  -6.794  -6.522
  944   1HE   LYS  28          1HE       LYS  28 -20.735  -6.400  -8.336
  945   2HE   LYS  28          2HE       LYS  28 -19.822  -4.978  -7.833
  946   1HZ   LYS  28          1HZ       LYS  28 -18.588  -6.469  -9.965
  947   2HZ   LYS  28          2HZ       LYS  28 -20.100  -5.822 -10.379
  948   3HZ   LYS  28          3HZ       LYS  28 -18.863  -4.798  -9.824
  949    H    LYS  29           H        LYS  29 -15.329  -2.686  -8.834
  950    HA   LYS  29           HA       LYS  29 -14.270  -0.651  -7.191
  951   1HB   LYS  29          1HB       LYS  29 -14.856   0.901  -8.951
  952   2HB   LYS  29          2HB       LYS  29 -14.295  -0.598  -9.676
  953   1HG   LYS  29          1HG       LYS  29 -17.220   0.155  -9.322
  954   2HG   LYS  29          2HG       LYS  29 -16.307   0.336 -10.808
  955   1HD   LYS  29          1HD       LYS  29 -15.777  -2.217 -10.505
  956   2HD   LYS  29          2HD       LYS  29 -17.181  -2.200  -9.440
  957   1HE   LYS  29          1HE       LYS  29 -18.567  -1.281 -11.245
  958   2HE   LYS  29          2HE       LYS  29 -17.167  -1.245 -12.316
  959   1HZ   LYS  29          1HZ       LYS  29 -17.937  -3.761 -11.002
  960   2HZ   LYS  29          2HZ       LYS  29 -18.778  -3.249 -12.382
  961   3HZ   LYS  29          3HZ       LYS  29 -17.103  -3.522 -12.463
  962    H    SER  30           H        SER  30 -17.647  -1.464  -7.888
  963    HA   SER  30           HA       SER  30 -18.857   0.780  -6.631
  964   1HB   SER  30          1HB       SER  30 -20.874  -0.600  -6.526
  965   2HB   SER  30          2HB       SER  30 -20.065  -0.837  -8.072
  966    HG   SER  30           HG       SER  30 -18.993  -2.568  -6.446
  967    H    GLU  31           H        GLU  31 -17.979  -2.412  -5.279
  968    HA   GLU  31           HA       GLU  31 -18.916  -1.579  -2.643
  969   1HB   GLU  31          1HB       GLU  31 -17.272  -4.019  -3.423
  970   2HB   GLU  31          2HB       GLU  31 -18.039  -3.766  -1.854
  971   1HG   GLU  31          1HG       GLU  31 -19.607  -3.734  -4.439
  972   2HG   GLU  31          2HG       GLU  31 -19.336  -5.215  -3.520
  973    H    LEU  32           H        LEU  32 -15.841  -1.899  -4.336
  974    HA   LEU  32           HA       LEU  32 -14.111  -1.400  -2.116
  975   1HB   LEU  32          1HB       LEU  32 -13.449  -2.116  -4.507
  976   2HB   LEU  32          2HB       LEU  32 -13.645  -0.423  -4.946
  977    HG   LEU  32           HG       LEU  32 -12.037   0.067  -2.957
  978   1HD1  LEU  32          1HD1      LEU  32 -11.606  -2.902  -3.395
  979   2HD1  LEU  32          2HD1      LEU  32 -10.374  -1.862  -2.692
  980   3HD1  LEU  32          3HD1      LEU  32 -11.919  -2.065  -1.876
  981   1HD2  LEU  32          1HD2      LEU  32 -11.200  -1.235  -5.559
  982   2HD2  LEU  32          2HD2      LEU  32 -11.314   0.488  -5.199
  983   3HD2  LEU  32          3HD2      LEU  32 -10.044  -0.485  -4.459
  984    H    LYS  33           H        LYS  33 -15.784   0.849  -4.342
  985    HA   LYS  33           HA       LYS  33 -14.659   3.231  -3.384
  986   1HB   LYS  33          1HB       LYS  33 -16.203   3.252  -5.261
  987   2HB   LYS  33          2HB       LYS  33 -17.517   2.672  -4.237
  988   1HG   LYS  33          1HG       LYS  33 -17.618   4.712  -3.024
  989   2HG   LYS  33          2HG       LYS  33 -16.055   5.248  -3.640
  990   1HD   LYS  33          1HD       LYS  33 -17.876   6.433  -4.789
  991   2HD   LYS  33          2HD       LYS  33 -17.010   5.394  -5.919
  992   1HE   LYS  33          1HE       LYS  33 -19.441   4.337  -4.488
  993   2HE   LYS  33          2HE       LYS  33 -19.633   5.363  -5.908
  994   1HZ   LYS  33          1HZ       LYS  33 -17.650   3.359  -6.316
  995   2HZ   LYS  33          2HZ       LYS  33 -19.147   2.671  -5.903
  996   3HZ   LYS  33          3HZ       LYS  33 -19.033   3.712  -7.237
  997    H    GLU  34           H        GLU  34 -17.645   1.653  -2.195
  998    HA   GLU  34           HA       GLU  34 -18.180   3.320  -0.022
  999   1HB   GLU  34          1HB       GLU  34 -19.500   1.262  -0.749
 1000   2HB   GLU  34          2HB       GLU  34 -18.342   0.301   0.172
 1001   1HG   GLU  34          1HG       GLU  34 -20.149   0.706   1.670
 1002   2HG   GLU  34          2HG       GLU  34 -18.880   1.829   2.157
 1003    H    LEU  35           H        LEU  35 -15.688   0.801  -0.238
 1004    HA   LEU  35           HA       LEU  35 -14.931   0.908   2.553
 1005   1HB   LEU  35          1HB       LEU  35 -14.315  -0.961   0.987
 1006   2HB   LEU  35          2HB       LEU  35 -13.212   0.142   0.173
 1007    HG   LEU  35           HG       LEU  35 -12.022   0.492   2.346
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.124  -1.461   3.260
 1009   2HD1  LEU  35          2HD1      LEU  35 -12.529  -1.507   4.012
 1010   3HD1  LEU  35          3HD1      LEU  35 -13.492  -0.036   4.083
 1011   1HD2  LEU  35          1HD2      LEU  35 -12.265  -2.293   1.188
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.050  -1.068   0.820
 1013   3HD2  LEU  35          3HD2      LEU  35 -11.045  -1.871   2.391
 1014    H    ILE  36           H        ILE  36 -13.816   2.733  -0.308
 1015    HA   ILE  36           HA       ILE  36 -11.630   4.085   0.936
 1016    HB   ILE  36           HB       ILE  36 -13.528   5.229  -1.123
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.171   3.340  -1.427
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.847   3.012  -1.858
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.748   6.698  -0.026
 1020   2HG2  ILE  36          2HG2      ILE  36 -10.547   5.637  -0.761
 1021   3HG2  ILE  36          3HG2      ILE  36 -11.645   6.567  -1.781
 1022   1HD1  ILE  36          1HD1      ILE  36 -12.697   4.992  -3.453
 1023   2HD1  ILE  36          2HD1      ILE  36 -10.957   4.978  -3.164
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.740   3.580  -3.899
 1025    H    ASN  37           H        ASN  37 -15.112   4.673   0.990
 1026    HA   ASN  37           HA       ASN  37 -15.034   7.298   2.089
 1027   1HB   ASN  37          1HB       ASN  37 -17.032   6.316   1.038
 1028   2HB   ASN  37          2HB       ASN  37 -17.179   5.183   2.382
 1029   1HD2  ASN  37          2HD2      ASN  37 -17.315   6.310   4.637
 1030   2HD2  ASN  37          1HD2      ASN  37 -18.215   7.747   4.715
 1031    H    ASN  38           H        ASN  38 -15.708   4.207   3.800
 1032    HA   ASN  38           HA       ASN  38 -15.524   5.561   6.379
 1033   1HB   ASN  38          1HB       ASN  38 -17.043   3.586   5.806
 1034   2HB   ASN  38          2HB       ASN  38 -15.602   2.576   5.931
 1035   1HD2  ASN  38          2HD2      ASN  38 -16.014   1.500   7.913
 1036   2HD2  ASN  38          1HD2      ASN  38 -16.242   2.306   9.390
 1037    H    GLU  39           H        GLU  39 -13.067   4.746   4.369
 1038    HA   GLU  39           HA       GLU  39 -11.270   3.965   6.660
 1039   1HB   GLU  39          1HB       GLU  39 -11.092   3.191   3.737
 1040   2HB   GLU  39          2HB       GLU  39  -9.842   2.856   4.935
 1041   1HG   GLU  39          1HG       GLU  39 -12.718   1.929   5.186
 1042   2HG   GLU  39          2HG       GLU  39 -11.409   0.930   4.556
 1043    H    LEU  40           H        LEU  40 -11.729   6.070   3.882
 1044    HA   LEU  40           HA       LEU  40  -9.171   7.481   4.612
 1045   1HB   LEU  40          1HB       LEU  40 -10.395   6.776   1.978
 1046   2HB   LEU  40          2HB       LEU  40  -9.649   8.368   2.084
 1047    HG   LEU  40           HG       LEU  40  -7.530   7.407   2.750
 1048   1HD1  LEU  40          1HD1      LEU  40  -9.173   4.912   3.088
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.472   4.751   2.652
 1050   3HD1  LEU  40          3HD1      LEU  40  -7.923   5.583   4.137
 1051   1HD2  LEU  40          1HD2      LEU  40  -8.276   7.377   0.300
 1052   2HD2  LEU  40          2HD2      LEU  40  -6.948   6.295   0.718
 1053   3HD2  LEU  40          3HD2      LEU  40  -8.579   5.654   0.517
 1054    H    SER  41           H        SER  41 -12.025   7.763   5.590
 1055    HA   SER  41           HA       SER  41 -13.015  10.296   4.566
 1056   1HB   SER  41          1HB       SER  41 -14.726   9.124   5.611
 1057   2HB   SER  41          2HB       SER  41 -13.660   8.476   6.853
 1058    HG   SER  41           HG       SER  41 -14.668  11.120   6.617
 1059    H    HIS  42           H        HIS  42 -10.727   9.358   7.065
 1060    HA   HIS  42           HA       HIS  42 -10.729  11.942   8.392
 1061   1HB   HIS  42          1HB       HIS  42  -8.813   9.599   8.409
 1062   2HB   HIS  42          2HB       HIS  42  -8.523  11.068   9.341
 1063    HD1  HIS  42           HD1      HIS  42 -11.628   8.895   8.805
 1064    HD2  HIS  42           HD2      HIS  42  -9.437  10.626  11.900
 1065    HE1  HIS  42           HE1      HIS  42 -12.838   8.313  10.952
 1066    H    PHE  43           H        PHE  43  -8.508  10.355   6.078
 1067    HA   PHE  43           HA       PHE  43  -6.766  12.611   5.789
 1068   1HB   PHE  43          1HB       PHE  43  -7.388  10.295   3.935
 1069   2HB   PHE  43          2HB       PHE  43  -6.125  11.483   3.615
 1070    HD1  PHE  43           HD1      PHE  43  -4.277  11.802   5.339
 1071    HD2  PHE  43           HD2      PHE  43  -7.014   8.492   5.436
 1072    HE1  PHE  43           HE1      PHE  43  -2.724  10.561   6.820
 1073    HE2  PHE  43           HE2      PHE  43  -5.459   7.251   6.918
 1074    HZ   PHE  43           HZ       PHE  43  -3.314   8.286   7.609
 1075    H    LEU  44           H        LEU  44  -9.934  11.970   4.613
 1076    HA   LEU  44           HA       LEU  44 -10.079  13.296   2.181
 1077   1HB   LEU  44          1HB       LEU  44 -11.981  12.188   3.436
 1078   2HB   LEU  44          2HB       LEU  44 -12.102  13.657   4.400
 1079    HG   LEU  44           HG       LEU  44 -12.244  14.869   2.062
 1080   1HD1  LEU  44          1HD1      LEU  44 -13.039  12.022   1.379
 1081   2HD1  LEU  44          2HD1      LEU  44 -13.441  13.423   0.390
 1082   3HD1  LEU  44          3HD1      LEU  44 -11.756  12.974   0.632
 1083   1HD2  LEU  44          1HD2      LEU  44 -14.513  13.195   3.180
 1084   2HD2  LEU  44          2HD2      LEU  44 -14.074  14.826   3.686
 1085   3HD2  LEU  44          3HD2      LEU  44 -14.710  14.547   2.065
 1086    H    GLU  45           H        GLU  45 -10.388  14.843   5.388
 1087    HA   GLU  45           HA       GLU  45 -10.642  17.501   4.451
 1088   1HB   GLU  45          1HB       GLU  45  -9.279  16.528   6.981
 1089   2HB   GLU  45          2HB       GLU  45  -9.833  18.177   6.686
 1090   1HG   GLU  45          1HG       GLU  45 -11.649  15.752   6.611
 1091   2HG   GLU  45          2HG       GLU  45 -11.450  16.786   8.026
 1092    H    GLU  46           H        GLU  46  -7.806  15.464   4.796
 1093    HA   GLU  46           HA       GLU  46  -5.980  17.731   4.257
 1094   1HB   GLU  46          1HB       GLU  46  -5.490  15.813   5.887
 1095   2HB   GLU  46          2HB       GLU  46  -5.228  14.812   4.458
 1096   1HG   GLU  46          1HG       GLU  46  -3.569  16.541   3.657
 1097   2HG   GLU  46          2HG       GLU  46  -3.728  17.329   5.227
 1098    H    ILE  47           H        ILE  47  -7.430  17.722   2.064
 1099    HA   ILE  47           HA       ILE  47  -5.807  16.229   0.016
 1100    HB   ILE  47           HB       ILE  47  -8.772  16.882  -0.015
 1101   1HG1  ILE  47          1HG1      ILE  47  -7.330  14.230  -0.305
 1102   2HG1  ILE  47          2HG1      ILE  47  -7.970  14.823   1.227
 1103   1HG2  ILE  47          1HG2      ILE  47  -6.892  15.936  -2.191
 1104   2HG2  ILE  47          2HG2      ILE  47  -8.632  15.665  -2.275
 1105   3HG2  ILE  47          3HG2      ILE  47  -7.998  17.309  -2.234
 1106   1HD1  ILE  47          1HD1      ILE  47  -9.679  14.552  -1.257
 1107   2HD1  ILE  47          2HD1      ILE  47  -9.508  13.257  -0.075
 1108   3HD1  ILE  47          3HD1      ILE  47 -10.219  14.799   0.402
 1109    H    LYS  48           H        LYS  48  -4.554  17.724  -1.020
 1110    HA   LYS  48           HA       LYS  48  -5.496  20.529  -1.171
 1111   1HB   LYS  48          1HB       LYS  48  -3.102  19.851  -0.533
 1112   2HB   LYS  48          2HB       LYS  48  -2.879  19.440  -2.234
 1113   1HG   LYS  48          1HG       LYS  48  -3.722  21.797  -2.765
 1114   2HG   LYS  48          2HG       LYS  48  -3.522  22.145  -1.047
 1115   1HD   LYS  48          1HD       LYS  48  -1.338  21.136  -2.895
 1116   2HD   LYS  48          2HD       LYS  48  -1.512  22.799  -2.335
 1117   1HE   LYS  48          1HE       LYS  48  -1.447  21.797   0.051
 1118   2HE   LYS  48          2HE       LYS  48  -0.819  20.342  -0.725
 1119   1HZ   LYS  48          1HZ       LYS  48   0.495  22.681  -1.672
 1120   2HZ   LYS  48          2HZ       LYS  48   0.620  22.557   0.015
 1121   3HZ   LYS  48          3HZ       LYS  48   1.157  21.282  -0.971
 1122    H    GLU  49           H        GLU  49  -4.384  17.933  -3.366
 1123    HA   GLU  49           HA       GLU  49  -5.297  19.449  -5.728
 1124   1HB   GLU  49          1HB       GLU  49  -4.105  16.674  -5.429
 1125   2HB   GLU  49          2HB       GLU  49  -4.497  17.432  -6.973
 1126   1HG   GLU  49          1HG       GLU  49  -2.679  18.753  -4.950
 1127   2HG   GLU  49          2HG       GLU  49  -2.067  17.655  -6.188
 1128    H    GLN  50           H        GLN  50  -7.523  19.481  -5.946
 1129    HA   GLN  50           HA       GLN  50  -9.140  17.182  -5.105
 1130   1HB   GLN  50          1HB       GLN  50  -9.917  19.554  -4.864
 1131   2HB   GLN  50          2HB       GLN  50  -9.988  19.665  -6.624
 1132   1HG   GLN  50          1HG       GLN  50 -11.613  17.832  -6.701
 1133   2HG   GLN  50          2HG       GLN  50 -11.512  17.647  -4.950
 1134   1HE2  GLN  50          2HE2      GLN  50 -13.919  18.149  -5.008
 1135   2HE2  GLN  50          1HE2      GLN  50 -14.404  19.774  -5.073
 1136    H    GLU  51           H        GLU  51  -7.682  18.367  -8.034
 1137    HA   GLU  51           HA       GLU  51  -9.429  16.893  -9.834
 1138   1HB   GLU  51          1HB       GLU  51  -6.693  18.141 -10.247
 1139   2HB   GLU  51          2HB       GLU  51  -7.631  17.388 -11.537
 1140   1HG   GLU  51          1HG       GLU  51  -9.479  18.969 -11.123
 1141   2HG   GLU  51          2HG       GLU  51  -8.543  19.726  -9.834
 1142    H    VAL  52           H        VAL  52  -6.658  16.013  -7.922
 1143    HA   VAL  52           HA       VAL  52  -6.017  13.658  -9.551
 1144    HB   VAL  52           HB       VAL  52  -5.308  14.405  -6.693
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.541  12.056  -8.437
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.542  12.575  -7.079
 1147   3HG1  VAL  52          3HG1      VAL  52  -5.195  12.029  -6.799
 1148   1HG2  VAL  52          1HG2      VAL  52  -4.368  15.777  -8.637
 1149   2HG2  VAL  52          2HG2      VAL  52  -3.175  15.032  -7.573
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.532  14.308  -9.141
 1151    H    VAL  53           H        VAL  53  -7.703  14.225  -6.417
 1152    HA   VAL  53           HA       VAL  53  -8.547  11.507  -6.128
 1153    HB   VAL  53           HB       VAL  53  -9.844  14.061  -5.120
 1154   1HG1  VAL  53          1HG1      VAL  53 -10.242  11.138  -4.448
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.720  12.432  -3.349
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.461  12.313  -4.946
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.759  12.186  -3.976
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.602  13.917  -4.276
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.654  13.338  -2.985
 1160    H    ASP  54           H        ASP  54  -9.875  14.261  -7.878
 1161    HA   ASP  54           HA       ASP  54 -12.462  13.214  -8.416
 1162   1HB   ASP  54          1HB       ASP  54 -11.710  15.558  -8.905
 1163   2HB   ASP  54          2HB       ASP  54 -10.782  14.931 -10.268
 1164    H    LYS  55           H        LYS  55  -9.392  12.853 -10.215
 1165    HA   LYS  55           HA       LYS  55 -10.573  11.245 -12.297
 1166   1HB   LYS  55          1HB       LYS  55  -8.403  12.451 -12.570
 1167   2HB   LYS  55          2HB       LYS  55  -7.672  11.350 -11.401
 1168   1HG   LYS  55          1HG       LYS  55  -8.017   9.458 -12.836
 1169   2HG   LYS  55          2HG       LYS  55  -9.038  10.394 -13.928
 1170   1HD   LYS  55          1HD       LYS  55  -7.197  11.681 -14.716
 1171   2HD   LYS  55          2HD       LYS  55  -6.156  11.137 -13.399
 1172   1HE   LYS  55          1HE       LYS  55  -6.271   8.821 -14.297
 1173   2HE   LYS  55          2HE       LYS  55  -7.242   9.412 -15.645
 1174   1HZ   LYS  55          1HZ       LYS  55  -4.981  11.035 -15.428
 1175   2HZ   LYS  55          2HZ       LYS  55  -4.453   9.424 -15.374
 1176   3HZ   LYS  55          3HZ       LYS  55  -5.389   9.967 -16.685
 1177    H    VAL  56           H        VAL  56  -9.379  10.485  -9.090
 1178    HA   VAL  56           HA       VAL  56  -9.012   7.646  -9.457
 1179    HB   VAL  56           HB       VAL  56  -9.867   9.250  -7.033
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.049   6.363  -7.407
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.944   7.176  -5.845
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.508   6.987  -6.638
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.580   9.683  -8.152
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.563   9.278  -6.437
 1185   3HG2  VAL  56          3HG2      VAL  56  -7.156   8.051  -7.636
 1186    H    MET  57           H        MET  57 -11.794   9.489  -8.149
 1187    HA   MET  57           HA       MET  57 -13.599   7.341  -7.989
 1188   1HB   MET  57          1HB       MET  57 -14.081  10.265  -8.626
 1189   2HB   MET  57          2HB       MET  57 -15.379   9.116  -8.293
 1190   1HG   MET  57          1HG       MET  57 -13.068   9.617  -6.400
 1191   2HG   MET  57          2HG       MET  57 -14.622  10.442  -6.278
 1192   1HE   MET  57          1HE       MET  57 -14.249   9.658  -3.962
 1193   2HE   MET  57          2HE       MET  57 -14.859   8.136  -3.317
 1194   3HE   MET  57          3HE       MET  57 -13.205   8.239  -3.937
 1195    H    GLU  58           H        GLU  58 -12.453   8.995 -10.846
 1196    HA   GLU  58           HA       GLU  58 -14.594   7.801 -12.513
 1197   1HB   GLU  58          1HB       GLU  58 -13.549  10.118 -12.970
 1198   2HB   GLU  58          2HB       GLU  58 -12.118   9.239 -13.512
 1199   1HG   GLU  58          1HG       GLU  58 -13.432   9.637 -15.473
 1200   2HG   GLU  58          2HG       GLU  58 -13.662   7.936 -15.066
 1201    H    THR  59           H        THR  59 -11.196   7.223 -11.738
 1202    HA   THR  59           HA       THR  59 -10.866   5.182 -13.774
 1203    HB   THR  59           HB       THR  59  -8.950   4.460 -12.297
 1204    HG1  THR  59           HG1      THR  59 -10.087   6.486 -10.711
 1205   1HG2  THR  59          1HG2      THR  59  -9.245   7.339 -13.139
 1206   2HG2  THR  59          2HG2      THR  59  -7.732   6.712 -12.487
 1207   3HG2  THR  59          3HG2      THR  59  -8.397   6.039 -13.975
 1208    H    LEU  60           H        LEU  60 -11.704   5.025 -10.261
 1209    HA   LEU  60           HA       LEU  60 -12.100   2.191 -10.244
 1210   1HB   LEU  60          1HB       LEU  60 -13.625   4.279  -8.660
 1211   2HB   LEU  60          2HB       LEU  60 -13.392   2.587  -8.232
 1212    HG   LEU  60           HG       LEU  60 -11.103   4.546  -8.569
 1213   1HD1  LEU  60          1HD1      LEU  60 -12.594   3.693  -6.073
 1214   2HD1  LEU  60          2HD1      LEU  60 -11.055   4.554  -6.065
 1215   3HD1  LEU  60          3HD1      LEU  60 -12.493   5.324  -6.735
 1216   1HD2  LEU  60          1HD2      LEU  60 -11.375   1.731  -7.483
 1217   2HD2  LEU  60          2HD2      LEU  60 -10.306   2.305  -8.762
 1218   3HD2  LEU  60          3HD2      LEU  60  -9.996   2.754  -7.087
 1219    H    ASP  61           H        ASP  61 -14.543   4.812 -10.552
 1220    HA   ASP  61           HA       ASP  61 -16.744   3.185 -11.151
 1221   1HB   ASP  61          1HB       ASP  61 -16.885   5.642 -10.843
 1222   2HB   ASP  61          2HB       ASP  61 -16.088   5.873 -12.399
 1223    H    GLU  62           H        GLU  62 -13.951   3.906 -13.084
 1224    HA   GLU  62           HA       GLU  62 -15.200   2.694 -15.514
 1225   1HB   GLU  62          1HB       GLU  62 -12.637   4.168 -15.029
 1226   2HB   GLU  62          2HB       GLU  62 -13.034   3.410 -16.564
 1227   1HG   GLU  62          1HG       GLU  62 -14.875   5.415 -15.248
 1228   2HG   GLU  62          2HG       GLU  62 -13.602   5.912 -16.362
 1229    H    ASP  63           H        ASP  63 -14.697   1.100 -13.357
 1230    HA   ASP  63           HA       ASP  63 -12.365  -0.337 -13.012
 1231   1HB   ASP  63          1HB       ASP  63 -14.627  -0.798 -11.971
 1232   2HB   ASP  63          2HB       ASP  63 -15.048  -1.665 -13.445
 1233    H    GLY  64           H        GLY  64 -14.685  -0.672 -15.669
 1234   1HA   GLY  64          1HA       GLY  64 -14.543  -1.752 -17.727
 1235   2HA   GLY  64          2HA       GLY  64 -12.851  -1.270 -17.678
 1236    H    ASP  65           H        ASP  65 -12.987  -3.175 -15.030
 1237    HA   ASP  65           HA       ASP  65 -12.274  -5.617 -16.603
 1238   1HB   ASP  65          1HB       ASP  65 -11.444  -4.693 -13.846
 1239   2HB   ASP  65          2HB       ASP  65 -11.008  -6.257 -14.538
 1240    H    GLY  66           H        GLY  66 -14.845  -4.547 -14.517
 1241   1HA   GLY  66          1HA       GLY  66 -16.681  -5.815 -13.816
 1242   2HA   GLY  66          2HA       GLY  66 -15.866  -7.257 -14.420
 1243    H    GLU  67           H        GLU  67 -13.405  -6.655 -12.818
 1244    HA   GLU  67           HA       GLU  67 -14.387  -6.816 -10.036
 1245   1HB   GLU  67          1HB       GLU  67 -13.412  -8.979  -9.592
 1246   2HB   GLU  67          2HB       GLU  67 -14.437  -9.139 -11.018
 1247   1HG   GLU  67          1HG       GLU  67 -12.330  -8.705 -12.405
 1248   2HG   GLU  67          2HG       GLU  67 -11.422  -8.959 -10.915
 1249    H    CYS  68           H        CYS  68 -12.935  -5.881  -8.637
 1250    HA   CYS  68           HA       CYS  68 -10.231  -5.164  -9.716
 1251   1HB   CYS  68          1HB       CYS  68 -11.470  -3.991  -7.226
 1252   2HB   CYS  68          2HB       CYS  68 -10.257  -3.291  -8.297
 1253    HG   CYS  68           HG       CYS  68 -12.147  -2.205  -9.459
 1254    H    ASP  69           H        ASP  69  -8.491  -6.193  -8.857
 1255    HA   ASP  69           HA       ASP  69  -8.894  -8.083  -6.641
 1256   1HB   ASP  69          1HB       ASP  69  -7.463  -8.514  -8.723
 1257   2HB   ASP  69          2HB       ASP  69  -6.278  -7.421  -8.006
 1258    H    PHE  70           H        PHE  70  -6.671  -8.065  -5.163
 1259    HA   PHE  70           HA       PHE  70  -6.957  -5.651  -3.553
 1260   1HB   PHE  70          1HB       PHE  70  -6.535  -7.850  -2.495
 1261   2HB   PHE  70          2HB       PHE  70  -4.995  -7.968  -3.344
 1262    HD1  PHE  70           HD1      PHE  70  -3.201  -6.205  -2.883
 1263    HD2  PHE  70           HD2      PHE  70  -6.713  -6.664  -0.457
 1264    HE1  PHE  70           HE1      PHE  70  -2.102  -4.946  -1.053
 1265    HE2  PHE  70           HE2      PHE  70  -5.616  -5.406   1.374
 1266    HZ   PHE  70           HZ       PHE  70  -3.309  -4.545   1.076
 1267    H    GLN  71           H        GLN  71  -4.627  -6.853  -5.909
 1268    HA   GLN  71           HA       GLN  71  -2.505  -5.053  -5.368
 1269   1HB   GLN  71          1HB       GLN  71  -2.219  -6.850  -6.981
 1270   2HB   GLN  71          2HB       GLN  71  -3.496  -6.193  -8.002
 1271   1HG   GLN  71          1HG       GLN  71  -1.183  -5.662  -8.822
 1272   2HG   GLN  71          2HG       GLN  71  -2.159  -4.229  -8.511
 1273   1HE2  GLN  71          1HE2      GLN  71  -0.976  -2.655  -7.427
 1274   2HE2  GLN  71          2HE2      GLN  71   0.238  -2.958  -6.281
 1275    H    GLU  72           H        GLU  72  -5.517  -4.610  -7.190
 1276    HA   GLU  72           HA       GLU  72  -4.831  -1.938  -8.100
 1277   1HB   GLU  72          1HB       GLU  72  -7.568  -3.226  -7.826
 1278   2HB   GLU  72          2HB       GLU  72  -7.183  -1.791  -8.779
 1279   1HG   GLU  72          1HG       GLU  72  -5.494  -3.262 -10.029
 1280   2HG   GLU  72          2HG       GLU  72  -6.284  -4.637  -9.258
 1281    H    PHE  73           H        PHE  73  -6.147  -3.241  -5.171
 1282    HA   PHE  73           HA       PHE  73  -7.194  -0.650  -4.201
 1283   1HB   PHE  73          1HB       PHE  73  -8.216  -2.732  -3.364
 1284   2HB   PHE  73          2HB       PHE  73  -6.645  -3.288  -2.792
 1285    HD1  PHE  73           HD1      PHE  73  -8.763  -0.186  -2.528
 1286    HD2  PHE  73           HD2      PHE  73  -6.248  -3.024  -0.503
 1287    HE1  PHE  73           HE1      PHE  73  -9.143   1.003  -0.387
 1288    HE2  PHE  73           HE2      PHE  73  -6.629  -1.831   1.636
 1289    HZ   PHE  73           HZ       PHE  73  -8.076   0.181   1.695
 1290    H    MET  74           H        MET  74  -4.201  -2.520  -3.773
 1291    HA   MET  74           HA       MET  74  -3.196  -0.593  -1.853
 1292   1HB   MET  74          1HB       MET  74  -2.362  -3.067  -2.485
 1293   2HB   MET  74          2HB       MET  74  -1.291  -2.172  -3.561
 1294   1HG   MET  74          1HG       MET  74  -0.009  -2.264  -1.611
 1295   2HG   MET  74          2HG       MET  74  -0.825  -0.716  -1.403
 1296   1HE   MET  74          1HE       MET  74  -1.064  -0.236   0.864
 1297   2HE   MET  74          2HE       MET  74  -2.766  -0.268   0.418
 1298   3HE   MET  74          3HE       MET  74  -2.233  -0.994   1.939
 1299    H    ALA  75           H        ALA  75  -3.094  -0.767  -5.440
 1300    HA   ALA  75           HA       ALA  75  -1.225   1.482  -5.630
 1301   1HB   ALA  75          1HB       ALA  75  -1.615  -0.347  -7.381
 1302   2HB   ALA  75          2HB       ALA  75  -3.134   0.473  -7.741
 1303   3HB   ALA  75          3HB       ALA  75  -1.602   1.315  -7.970
 1304    H    PHE  76           H        PHE  76  -4.746   1.184  -6.362
 1305    HA   PHE  76           HA       PHE  76  -5.110   3.959  -6.804
 1306   1HB   PHE  76          1HB       PHE  76  -6.949   1.735  -5.936
 1307   2HB   PHE  76          2HB       PHE  76  -7.543   3.394  -5.888
 1308    HD1  PHE  76           HD1      PHE  76  -6.817   4.809  -8.115
 1309    HD2  PHE  76           HD2      PHE  76  -7.405   0.556  -7.911
 1310    HE1  PHE  76           HE1      PHE  76  -7.214   4.742 -10.559
 1311    HE2  PHE  76           HE2      PHE  76  -7.800   0.493 -10.353
 1312    HZ   PHE  76           HZ       PHE  76  -7.704   2.583 -11.678
 1313    H    VAL  77           H        VAL  77  -4.968   2.132  -3.798
 1314    HA   VAL  77           HA       VAL  77  -5.899   4.242  -2.075
 1315    HB   VAL  77           HB       VAL  77  -4.137   1.822  -1.634
 1316   1HG1  VAL  77          1HG1      VAL  77  -4.897   3.997   0.328
 1317   2HG1  VAL  77          2HG1      VAL  77  -4.487   2.364   0.854
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.293   3.341  -0.003
 1319   1HG2  VAL  77          1HG2      VAL  77  -6.734   1.789  -1.985
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.042   0.868  -0.650
 1321   3HG2  VAL  77          3HG2      VAL  77  -6.797   2.432  -0.345
 1322    H    SER  78           H        SER  78  -2.733   3.452  -3.447
 1323    HA   SER  78           HA       SER  78  -1.243   5.352  -1.875
 1324   1HB   SER  78          1HB       SER  78   0.561   4.908  -3.347
 1325   2HB   SER  78          2HB       SER  78  -0.350   3.401  -3.309
 1326    HG   SER  78           HG       SER  78   0.300   4.479  -5.436
 1327    H    MET  79           H        MET  79  -2.488   5.515  -5.234
 1328    HA   MET  79           HA       MET  79  -1.718   8.103  -5.881
 1329   1HB   MET  79          1HB       MET  79  -2.980   6.407  -7.314
 1330   2HB   MET  79          2HB       MET  79  -4.453   7.011  -6.554
 1331   1HG   MET  79          1HG       MET  79  -3.682   9.349  -7.257
 1332   2HG   MET  79          2HG       MET  79  -2.489   8.538  -8.272
 1333   1HE   MET  79          1HE       MET  79  -2.847   7.707 -10.489
 1334   2HE   MET  79          2HE       MET  79  -3.401   6.257  -9.657
 1335   3HE   MET  79          3HE       MET  79  -4.305   6.871 -11.039
 1336    H    VAL  80           H        VAL  80  -4.585   7.116  -4.009
 1337    HA   VAL  80           HA       VAL  80  -5.587   9.823  -3.745
 1338    HB   VAL  80           HB       VAL  80  -6.178   7.333  -2.111
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.394  10.100  -2.163
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.319   8.698  -1.626
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.851   9.166  -0.768
 1342   1HG2  VAL  80          1HG2      VAL  80  -6.713   7.400  -4.641
 1343   2HG2  VAL  80          2HG2      VAL  80  -8.039   7.004  -3.548
 1344   3HG2  VAL  80          3HG2      VAL  80  -7.910   8.626  -4.225
 1345    H    THR  81           H        THR  81  -3.914   7.597  -1.495
 1346    HA   THR  81           HA       THR  81  -3.699   9.373   0.696
 1347    HB   THR  81           HB       THR  81  -1.654   7.298  -0.142
 1348    HG1  THR  81           HG1      THR  81  -4.194   7.143   1.020
 1349   1HG2  THR  81          1HG2      THR  81  -2.415   8.456   2.554
 1350   2HG2  THR  81          2HG2      THR  81  -1.242   7.164   2.293
 1351   3HG2  THR  81          3HG2      THR  81  -0.922   8.784   1.673
 1352    H    THR  82           H        THR  82  -1.493   8.899  -2.068
 1353    HA   THR  82           HA       THR  82   0.525  10.712  -1.212
 1354    HB   THR  82           HB       THR  82   0.960  10.934  -3.740
 1355    HG1  THR  82           HG1      THR  82  -1.398  10.278  -4.024
 1356   1HG2  THR  82          1HG2      THR  82   0.805   8.239  -2.371
 1357   2HG2  THR  82          2HG2      THR  82   1.639   8.506  -3.902
 1358   3HG2  THR  82          3HG2      THR  82   2.193   9.324  -2.441
 1359    H    ALA  83           H        ALA  83  -2.297  11.287  -3.338
 1360    HA   ALA  83           HA       ALA  83  -1.890  14.020  -3.827
 1361   1HB   ALA  83          1HB       ALA  83  -3.724  12.468  -4.744
 1362   2HB   ALA  83          2HB       ALA  83  -4.623  12.853  -3.277
 1363   3HB   ALA  83          3HB       ALA  83  -4.191  14.135  -4.409
 1364    H    CYS  84           H        CYS  84  -2.540  12.499  -0.830
 1365    HA   CYS  84           HA       CYS  84  -3.870  14.779   0.410
 1366   1HB   CYS  84          1HB       CYS  84  -2.415  12.524   1.813
 1367   2HB   CYS  84          2HB       CYS  84  -3.698  13.544   2.463
 1368    HG   CYS  84           HG       CYS  84  -5.414  12.158   1.304
 1369    H    HIS  85           H        HIS  85  -0.673  14.078  -0.481
 1370    HA   HIS  85           HA       HIS  85   1.384  15.076   0.066
 1371   1HB   HIS  85          1HB       HIS  85  -0.520  17.349   0.706
 1372   2HB   HIS  85          2HB       HIS  85   1.227  17.521   0.532
 1373    HD1  HIS  85           HD1      HIS  85  -1.711  16.193  -1.518
 1374    HD2  HIS  85           HD2      HIS  85   1.994  18.024  -2.073
 1375    HE1  HIS  85           HE1      HIS  85  -1.486  16.616  -4.004
 1376    H    GLU  86           H        GLU  86   2.042  16.927   2.078
 1377    HA   GLU  86           HA       GLU  86   2.677  16.920   4.336
 1378   1HB   GLU  86          1HB       GLU  86  -0.064  15.717   4.800
 1379   2HB   GLU  86          2HB       GLU  86   0.889  16.687   5.925
 1380   1HG   GLU  86          1HG       GLU  86  -0.269  17.648   3.291
 1381   2HG   GLU  86          2HG       GLU  86  -0.865  18.065   4.898
 1382    H    PHE  87           H        PHE  87   2.571  14.249   2.582
 1383    HA   PHE  87           HA       PHE  87   2.409  12.088   4.440
 1384   1HB   PHE  87          1HB       PHE  87   2.577  12.056   1.834
 1385   2HB   PHE  87          2HB       PHE  87   4.319  12.097   2.095
 1386    HD1  PHE  87           HD1      PHE  87   5.270  10.345   3.807
 1387    HD2  PHE  87           HD2      PHE  87   1.456   9.991   1.863
 1388    HE1  PHE  87           HE1      PHE  87   5.265   7.908   4.260
 1389    HE2  PHE  87           HE2      PHE  87   1.451   7.554   2.317
 1390    HZ   PHE  87           HZ       PHE  87   3.355   6.512   3.516
 1391    H    PHE  88           H        PHE  88   5.301  13.792   3.189
 1392    HA   PHE  88           HA       PHE  88   6.934  12.660   5.372
 1393   1HB   PHE  88          1HB       PHE  88   7.869  14.704   3.357
 1394   2HB   PHE  88          2HB       PHE  88   8.811  13.465   4.188
 1395    HD1  PHE  88           HD1      PHE  88   7.526  10.988   3.848
 1396    HD2  PHE  88           HD2      PHE  88   7.662  14.261   1.065
 1397    HE1  PHE  88           HE1      PHE  88   7.122   9.412   1.976
 1398    HE2  PHE  88           HE2      PHE  88   7.262  12.684  -0.806
 1399    HZ   PHE  88           HZ       PHE  88   6.992  10.261  -0.351
 1400    H    GLU  89           H        GLU  89   5.476  15.707   4.398
 1401    HA   GLU  89           HA       GLU  89   6.648  17.073   6.768
 1402   1HB   GLU  89          1HB       GLU  89   5.078  18.128   4.398
 1403   2HB   GLU  89          2HB       GLU  89   5.662  19.124   5.731
 1404   1HG   GLU  89          1HG       GLU  89   7.465  17.395   4.016
 1405   2HG   GLU  89          2HG       GLU  89   7.182  19.111   3.718
 1406    H    HIS  90           H        HIS  90   5.013  15.312   7.796
 1407    HA   HIS  90           HA       HIS  90   2.210  15.955   7.787
 1408   1HB   HIS  90          1HB       HIS  90   3.160  13.770   8.559
 1409   2HB   HIS  90          2HB       HIS  90   3.805  14.594   9.980
 1410    HD1  HIS  90           HD1      HIS  90   0.452  13.995   8.269
 1411    HD2  HIS  90           HD2      HIS  90   1.985  14.818  12.058
 1412    HE1  HIS  90           HE1      HIS  90  -1.504  13.878   9.875
 1413    H    GLU  91           H        GLU  91   2.836  18.407   7.962
 1414    HA   GLU  91           HA       GLU  91   3.725  19.536  10.407
 1415   1HB   GLU  91          1HB       GLU  91   3.338  20.731   8.183
 1416   2HB   GLU  91          2HB       GLU  91   1.628  20.779   8.613
 1417   1HG   GLU  91          1HG       GLU  91   2.570  22.855   9.358
 1418   2HG   GLU  91          2HG       GLU  91   2.329  21.870  10.802
  Start of MODEL   21
    1   1H    MET   0          1H        MET   0 -11.723   6.969  12.628
    2   2H    MET   0          2H        MET   0 -11.603   7.580  14.209
    3   3H    MET   0          3H        MET   0 -11.080   8.519  12.897
    4    HA   MET   0           HA       MET   0  -9.199   7.237  12.532
    5   1HB   MET   0          1HB       MET   0  -9.733   7.285  15.520
    6   2HB   MET   0          2HB       MET   0  -8.151   7.028  14.785
    7   1HG   MET   0          1HG       MET   0  -8.418   9.240  13.612
    8   2HG   MET   0          2HG       MET   0  -9.884   9.502  14.557
    9   1HE   MET   0          1HE       MET   0  -8.609  11.665  14.918
   10   2HE   MET   0          2HE       MET   0  -7.373  11.928  16.145
   11   3HE   MET   0          3HE       MET   0  -6.915  11.300  14.565
   12    H    SER   1           H        SER   1 -10.585   5.297  11.625
   13    HA   SER   1           HA       SER   1 -11.089   3.033  13.294
   14   1HB   SER   1          1HB       SER   1 -11.395   1.803  11.284
   15   2HB   SER   1          2HB       SER   1 -11.874   3.447  10.871
   16    HG   SER   1           HG       SER   1  -9.843   3.757   9.953
   17    H    GLU   2           H        GLU   2  -9.802   0.886  12.903
   18    HA   GLU   2           HA       GLU   2  -7.168   1.258  13.938
   19   1HB   GLU   2          1HB       GLU   2  -8.480  -1.132  12.618
   20   2HB   GLU   2          2HB       GLU   2  -6.890  -1.192  13.379
   21   1HG   GLU   2          1HG       GLU   2  -9.340  -0.191  14.840
   22   2HG   GLU   2          2HG       GLU   2  -8.864  -1.890  14.852
   23    H    LEU   3           H        LEU   3  -8.368   0.766  10.646
   24    HA   LEU   3           HA       LEU   3  -5.809   0.352   9.429
   25   1HB   LEU   3          1HB       LEU   3  -8.325   0.127   8.514
   26   2HB   LEU   3          2HB       LEU   3  -7.986   1.737   7.889
   27    HG   LEU   3           HG       LEU   3  -6.319  -0.751   7.383
   28   1HD1  LEU   3          1HD1      LEU   3  -8.578  -0.558   6.229
   29   2HD1  LEU   3          2HD1      LEU   3  -7.953   0.884   5.428
   30   3HD1  LEU   3          3HD1      LEU   3  -7.189  -0.681   5.150
   31   1HD2  LEU   3          1HD2      LEU   3  -6.003   2.155   6.604
   32   2HD2  LEU   3          2HD2      LEU   3  -4.811   1.081   7.338
   33   3HD2  LEU   3          3HD2      LEU   3  -5.270   0.865   5.651
   34    H    GLU   4           H        GLU   4  -7.758   3.339   9.876
   35    HA   GLU   4           HA       GLU   4  -6.021   5.129   8.563
   36   1HB   GLU   4          1HB       GLU   4  -7.791   5.467  10.995
   37   2HB   GLU   4          2HB       GLU   4  -6.890   6.812  10.295
   38   1HG   GLU   4          1HG       GLU   4  -8.024   6.580   8.184
   39   2HG   GLU   4          2HG       GLU   4  -8.769   5.063   8.689
   40    H    LYS   5           H        LYS   5  -5.983   4.021  11.940
   41    HA   LYS   5           HA       LYS   5  -3.814   5.443  12.966
   42   1HB   LYS   5          1HB       LYS   5  -5.253   3.730  14.156
   43   2HB   LYS   5          2HB       LYS   5  -4.234   2.486  13.430
   44   1HG   LYS   5          1HG       LYS   5  -2.243   3.837  14.415
   45   2HG   LYS   5          2HG       LYS   5  -3.462   4.626  15.415
   46   1HD   LYS   5          1HD       LYS   5  -2.907   1.649  15.280
   47   2HD   LYS   5          2HD       LYS   5  -2.522   2.724  16.625
   48   1HE   LYS   5          1HE       LYS   5  -5.019   3.275  16.712
   49   2HE   LYS   5          2HE       LYS   5  -5.256   1.904  15.629
   50   1HZ   LYS   5          1HZ       LYS   5  -3.859   0.641  17.349
   51   2HZ   LYS   5          2HZ       LYS   5  -4.240   1.920  18.396
   52   3HZ   LYS   5          3HZ       LYS   5  -5.483   0.979  17.720
   53    H    ALA   6           H        ALA   6  -3.821   2.533  10.954
   54    HA   ALA   6           HA       ALA   6  -0.925   2.208  10.943
   55   1HB   ALA   6          1HB       ALA   6  -3.216   0.954   9.424
   56   2HB   ALA   6          2HB       ALA   6  -1.541   0.611   8.988
   57   3HB   ALA   6          3HB       ALA   6  -2.137   0.201  10.597
   58    H    MET   7           H        MET   7  -3.204   3.988   8.944
   59    HA   MET   7           HA       MET   7  -1.394   4.283   6.702
   60   1HB   MET   7          1HB       MET   7  -3.914   5.597   7.645
   61   2HB   MET   7          2HB       MET   7  -2.914   6.537   6.541
   62   1HG   MET   7          1HG       MET   7  -3.480   3.676   5.823
   63   2HG   MET   7          2HG       MET   7  -4.774   4.855   5.621
   64   1HE   MET   7          1HE       MET   7  -1.636   3.323   4.408
   65   2HE   MET   7          2HE       MET   7  -2.980   3.082   3.294
   66   3HE   MET   7          3HE       MET   7  -1.534   3.955   2.766
   67    H    VAL   8           H        VAL   8  -2.174   6.396   9.493
   68    HA   VAL   8           HA       VAL   8  -0.134   8.323   8.890
   69    HB   VAL   8           HB       VAL   8  -1.078   7.780  11.708
   70   1HG1  VAL   8          1HG1      VAL   8   0.567   9.626  11.091
   71   2HG1  VAL   8          2HG1      VAL   8  -0.749  10.384  10.195
   72   3HG1  VAL   8          3HG1      VAL   8  -0.883  10.160  11.939
   73   1HG2  VAL   8          1HG2      VAL   8  -2.686   8.863   9.386
   74   2HG2  VAL   8          2HG2      VAL   8  -3.135   7.600  10.531
   75   3HG2  VAL   8          3HG2      VAL   8  -3.068   9.281  11.056
   76    H    ALA   9           H        ALA   9  -0.181   5.373  10.863
   77    HA   ALA   9           HA       ALA   9   2.361   5.657  12.101
   78   1HB   ALA   9          1HB       ALA   9   0.580   3.855  12.507
   79   2HB   ALA   9          2HB       ALA   9   1.252   3.030  11.102
   80   3HB   ALA   9          3HB       ALA   9   2.259   3.321  12.521
   81    H    LEU  10           H        LEU  10   1.462   4.115   9.005
   82    HA   LEU  10           HA       LEU  10   3.900   3.157   8.123
   83   1HB   LEU  10          1HB       LEU  10   1.555   4.395   6.755
   84   2HB   LEU  10          2HB       LEU  10   3.011   4.204   5.783
   85    HG   LEU  10           HG       LEU  10   2.005   1.885   7.437
   86   1HD1  LEU  10          1HD1      LEU  10   0.951   2.799   4.752
   87   2HD1  LEU  10          2HD1      LEU  10   0.790   1.140   5.329
   88   3HD1  LEU  10          3HD1      LEU  10   0.030   2.460   6.218
   89   1HD2  LEU  10          1HD2      LEU  10   3.532   2.144   4.822
   90   2HD2  LEU  10          2HD2      LEU  10   4.199   1.657   6.380
   91   3HD2  LEU  10          3HD2      LEU  10   3.049   0.612   5.550
   92    H    ILE  11           H        ILE  11   2.795   6.557   8.066
   93    HA   ILE  11           HA       ILE  11   5.137   7.584   6.749
   94    HB   ILE  11           HB       ILE  11   3.033   8.837   8.534
   95   1HG1  ILE  11          1HG1      ILE  11   2.664  10.165   6.395
   96   2HG1  ILE  11          2HG1      ILE  11   3.805   9.079   5.609
   97   1HG2  ILE  11          1HG2      ILE  11   5.557  10.105   7.451
   98   2HG2  ILE  11          2HG2      ILE  11   4.131  11.054   7.868
   99   3HG2  ILE  11          3HG2      ILE  11   4.961  10.120   9.111
  100   1HD1  ILE  11          1HD1      ILE  11   1.354   8.101   7.089
  101   2HD1  ILE  11          2HD1      ILE  11   1.360   8.444   5.361
  102   3HD1  ILE  11          3HD1      ILE  11   2.397   7.175   6.010
  103    H    ASP  12           H        ASP  12   4.271   6.973  10.117
  104    HA   ASP  12           HA       ASP  12   6.383   8.156  11.524
  105   1HB   ASP  12          1HB       ASP  12   4.380   6.794  12.396
  106   2HB   ASP  12          2HB       ASP  12   5.405   5.377  12.172
  107    H    VAL  13           H        VAL  13   6.273   4.815  10.239
  108    HA   VAL  13           HA       VAL  13   9.094   4.370  10.793
  109    HB   VAL  13           HB       VAL  13   7.123   2.781   9.107
  110   1HG1  VAL  13          1HG1      VAL  13   9.926   2.206  10.100
  111   2HG1  VAL  13          2HG1      VAL  13   8.814   0.919   9.632
  112   3HG1  VAL  13          3HG1      VAL  13   9.319   2.122   8.446
  113   1HG2  VAL  13          1HG2      VAL  13   8.042   2.494  11.988
  114   2HG2  VAL  13          2HG2      VAL  13   6.422   2.930  11.442
  115   3HG2  VAL  13          3HG2      VAL  13   7.052   1.312  11.131
  116    H    PHE  14           H        PHE  14   7.328   5.205   7.793
  117    HA   PHE  14           HA       PHE  14   9.609   4.791   6.135
  118   1HB   PHE  14          1HB       PHE  14   7.325   5.205   5.220
  119   2HB   PHE  14          2HB       PHE  14   7.447   6.888   5.741
  120    HD1  PHE  14           HD1      PHE  14   8.694   4.349   3.379
  121    HD2  PHE  14           HD2      PHE  14   8.982   8.447   4.641
  122    HE1  PHE  14           HE1      PHE  14   9.941   4.901   1.307
  123    HE2  PHE  14           HE2      PHE  14  10.227   8.999   2.564
  124    HZ   PHE  14           HZ       PHE  14  10.706   7.224   0.901
  125    H    HIS  15           H        HIS  15   8.612   7.455   8.190
  126    HA   HIS  15           HA       HIS  15  10.719   9.254   7.260
  127   1HB   HIS  15          1HB       HIS  15   8.522  10.050   8.178
  128   2HB   HIS  15          2HB       HIS  15   9.015   9.447   9.760
  129    HD1  HIS  15           HD1      HIS  15   9.565  11.511  11.064
  130    HD2  HIS  15           HD2      HIS  15  11.229  11.606   7.243
  131    HE1  HIS  15           HE1      HIS  15  11.016  13.584  10.967
  132    H    GLN  16           H        GLN  16  10.266   6.967   9.905
  133    HA   GLN  16           HA       GLN  16  12.338   7.784  11.622
  134   1HB   GLN  16          1HB       GLN  16  10.716   5.957  12.130
  135   2HB   GLN  16          2HB       GLN  16  11.559   4.924  10.975
  136   1HG   GLN  16          1HG       GLN  16  13.561   4.931  12.286
  137   2HG   GLN  16          2HG       GLN  16  12.959   6.232  13.316
  138   1HE2  GLN  16          2HE2      GLN  16  10.711   3.724  12.354
  139   2HE2  GLN  16          1HE2      GLN  16  10.638   2.940  13.858
  140    H    TYR  17           H        TYR  17  12.568   5.582   8.805
  141    HA   TYR  17           HA       TYR  17  15.420   5.229   9.101
  142   1HB   TYR  17          1HB       TYR  17  13.463   4.753   6.846
  143   2HB   TYR  17          2HB       TYR  17  15.195   4.528   6.606
  144    HD1  TYR  17           HD1      TYR  17  12.552   3.653   9.134
  145    HD2  TYR  17           HD2      TYR  17  16.045   2.378   6.979
  146    HE1  TYR  17           HE1      TYR  17  12.394   1.419  10.197
  147    HE2  TYR  17           HE2      TYR  17  15.884   0.143   8.043
  148    HH   TYR  17           HH       TYR  17  13.560  -1.185   9.182
  149    H    SER  18           H        SER  18  13.424   7.260   6.946
  150    HA   SER  18           HA       SER  18  15.858   8.817   6.211
  151   1HB   SER  18          1HB       SER  18  14.654   9.583   4.334
  152   2HB   SER  18          2HB       SER  18  14.151   7.903   4.496
  153    HG   SER  18           HG       SER  18  12.673   9.666   5.990
  154    H    GLY  19           H        GLY  19  15.410   9.463   8.756
  155   1HA   GLY  19          1HA       GLY  19  13.855  12.027   8.646
  156   2HA   GLY  19          2HA       GLY  19  13.938  11.047  10.115
  157    H    ARG  20           H        ARG  20  16.843  10.407   9.255
  158    HA   ARG  20           HA       ARG  20  18.111  12.430  10.908
  159   1HB   ARG  20          1HB       ARG  20  20.243  11.399   9.750
  160   2HB   ARG  20          2HB       ARG  20  19.325  10.407  10.881
  161   1HG   ARG  20          1HG       ARG  20  18.198   9.260   9.098
  162   2HG   ARG  20          2HG       ARG  20  18.822  10.390   7.895
  163   1HD   ARG  20          1HD       ARG  20  20.092   8.267   7.877
  164   2HD   ARG  20          2HD       ARG  20  21.118   9.621   8.353
  165    HE   ARG  20           HE       ARG  20  19.952   8.367  10.674
  166   1HH1  ARG  20          1HH1      ARG  20  22.863   9.282   9.999
  167   2HH1  ARG  20          2HH1      ARG  20  23.695   7.775  10.190
  168   1HH2  ARG  20          1HH2      ARG  20  20.803   5.869  10.168
  169   2HH2  ARG  20          2HH2      ARG  20  22.531   5.846  10.286
  170    H    GLU  21           H        GLU  21  17.454  12.236   7.466
  171    HA   GLU  21           HA       GLU  21  18.315  15.057   7.370
  172   1HB   GLU  21          1HB       GLU  21  19.457  12.876   5.593
  173   2HB   GLU  21          2HB       GLU  21  19.442  14.561   5.081
  174   1HG   GLU  21          1HG       GLU  21  21.567  14.298   6.076
  175   2HG   GLU  21          2HG       GLU  21  20.611  15.055   7.348
  176    H    GLY  22           H        GLY  22  16.939  12.332   5.490
  177   1HA   GLY  22          1HA       GLY  22  15.230  12.360   3.869
  178   2HA   GLY  22          2HA       GLY  22  14.411  13.352   5.073
  179    H    ASP  23           H        ASP  23  17.336  14.671   3.825
  180    HA   ASP  23           HA       ASP  23  16.202  17.064   2.916
  181   1HB   ASP  23          1HB       ASP  23  18.646  15.640   1.812
  182   2HB   ASP  23          2HB       ASP  23  18.245  17.332   1.513
  183    H    LYS  24           H        LYS  24  16.942  14.150   0.972
  184    HA   LYS  24           HA       LYS  24  15.383  15.266  -1.286
  185   1HB   LYS  24          1HB       LYS  24  16.658  12.523  -1.133
  186   2HB   LYS  24          2HB       LYS  24  16.239  13.448  -2.574
  187   1HG   LYS  24          1HG       LYS  24  17.924  15.170  -1.918
  188   2HG   LYS  24          2HG       LYS  24  18.377  14.163  -0.545
  189   1HD   LYS  24          1HD       LYS  24  19.970  13.478  -2.099
  190   2HD   LYS  24          2HD       LYS  24  18.699  12.298  -2.415
  191   1HE   LYS  24          1HE       LYS  24  19.436  13.183  -4.543
  192   2HE   LYS  24          2HE       LYS  24  17.832  13.838  -4.221
  193   1HZ   LYS  24          1HZ       LYS  24  18.883  15.848  -3.354
  194   2HZ   LYS  24          2HZ       LYS  24  20.414  15.219  -3.724
  195   3HZ   LYS  24          3HZ       LYS  24  19.316  15.568  -4.973
  196    H    HIS  25           H        HIS  25  13.407  14.337  -1.974
  197    HA   HIS  25           HA       HIS  25  12.044  12.599   0.040
  198   1HB   HIS  25          1HB       HIS  25  10.996  14.301  -2.247
  199   2HB   HIS  25          2HB       HIS  25   9.980  13.243  -1.268
  200    HD1  HIS  25           HD1      HIS  25  10.742  16.644  -1.439
  201    HD2  HIS  25           HD2      HIS  25  10.756  13.934   1.729
  202    HE1  HIS  25           HE1      HIS  25  10.591  18.021   0.683
  203    H    LYS  26           H        LYS  26  14.031  11.485  -1.652
  204    HA   LYS  26           HA       LYS  26  12.372   9.597  -3.261
  205   1HB   LYS  26          1HB       LYS  26  15.053  10.750  -4.086
  206   2HB   LYS  26          2HB       LYS  26  14.132   9.538  -4.979
  207   1HG   LYS  26          1HG       LYS  26  12.215  11.228  -5.018
  208   2HG   LYS  26          2HG       LYS  26  13.387  12.422  -4.459
  209   1HD   LYS  26          1HD       LYS  26  14.791  12.013  -6.418
  210   2HD   LYS  26          2HD       LYS  26  13.699  10.740  -6.962
  211   1HE   LYS  26          1HE       LYS  26  11.976  12.267  -7.473
  212   2HE   LYS  26          2HE       LYS  26  12.691  13.545  -6.489
  213   1HZ   LYS  26          1HZ       LYS  26  14.236  12.476  -8.738
  214   2HZ   LYS  26          2HZ       LYS  26  12.952  13.537  -9.073
  215   3HZ   LYS  26          3HZ       LYS  26  14.232  14.037  -8.075
  216    H    LEU  27           H        LEU  27  13.309   7.433  -3.365
  217    HA   LEU  27           HA       LEU  27  15.477   6.928  -1.344
  218   1HB   LEU  27          1HB       LEU  27  12.975   6.221  -0.837
  219   2HB   LEU  27          2HB       LEU  27  13.327   4.902  -1.948
  220    HG   LEU  27           HG       LEU  27  15.498   4.601  -0.467
  221   1HD1  LEU  27          1HD1      LEU  27  13.618   6.103   1.385
  222   2HD1  LEU  27          2HD1      LEU  27  14.993   5.151   1.937
  223   3HD1  LEU  27          3HD1      LEU  27  15.256   6.573   0.932
  224   1HD2  LEU  27          1HD2      LEU  27  12.724   3.833   0.494
  225   2HD2  LEU  27          2HD2      LEU  27  13.719   2.928  -0.646
  226   3HD2  LEU  27          3HD2      LEU  27  14.224   3.081   1.036
  227    H    LYS  28           H        LYS  28  17.091   5.487  -1.995
  228    HA   LYS  28           HA       LYS  28  17.093   4.836  -4.872
  229   1HB   LYS  28          1HB       LYS  28  19.233   4.461  -2.750
  230   2HB   LYS  28          2HB       LYS  28  19.455   4.181  -4.478
  231   1HG   LYS  28          1HG       LYS  28  18.708   6.585  -4.847
  232   2HG   LYS  28          2HG       LYS  28  18.831   6.807  -3.104
  233   1HD   LYS  28          1HD       LYS  28  21.141   5.748  -4.751
  234   2HD   LYS  28          2HD       LYS  28  20.886   7.472  -4.498
  235   1HE   LYS  28          1HE       LYS  28  21.331   5.378  -2.350
  236   2HE   LYS  28          2HE       LYS  28  22.439   6.666  -2.815
  237   1HZ   LYS  28          1HZ       LYS  28  20.690   8.269  -2.168
  238   2HZ   LYS  28          2HZ       LYS  28  19.768   6.977  -1.563
  239   3HZ   LYS  28          3HZ       LYS  28  21.271   7.341  -0.869
  240    H    LYS  29           H        LYS  29  17.310   2.666  -5.662
  241    HA   LYS  29           HA       LYS  29  15.807   0.659  -4.369
  242   1HB   LYS  29          1HB       LYS  29  16.641  -0.836  -6.060
  243   2HB   LYS  29          2HB       LYS  29  16.484   0.754  -6.805
  244   1HG   LYS  29          1HG       LYS  29  18.966   1.098  -6.140
  245   2HG   LYS  29          2HG       LYS  29  18.999  -0.649  -5.898
  246   1HD   LYS  29          1HD       LYS  29  17.971  -0.753  -8.301
  247   2HD   LYS  29          2HD       LYS  29  18.563   0.902  -8.442
  248   1HE   LYS  29          1HE       LYS  29  20.178  -1.598  -7.917
  249   2HE   LYS  29          2HE       LYS  29  20.314  -0.489  -9.281
  250   1HZ   LYS  29          1HZ       LYS  29  20.862   0.229  -6.453
  251   2HZ   LYS  29          2HZ       LYS  29  22.051  -0.152  -7.600
  252   3HZ   LYS  29          3HZ       LYS  29  21.083   1.228  -7.809
  253    H    SER  30           H        SER  30  19.328   1.140  -4.396
  254    HA   SER  30           HA       SER  30  20.113  -1.209  -3.069
  255   1HB   SER  30          1HB       SER  30  22.154  -0.064  -2.530
  256   2HB   SER  30          2HB       SER  30  21.618   0.552  -4.090
  257    HG   SER  30           HG       SER  30  22.239   2.033  -2.168
  258    H    GLU  31           H        GLU  31  18.904   1.824  -1.686
  259    HA   GLU  31           HA       GLU  31  19.359   0.818   1.025
  260   1HB   GLU  31          1HB       GLU  31  17.817   3.277   0.108
  261   2HB   GLU  31          2HB       GLU  31  18.248   2.913   1.779
  262   1HG   GLU  31          1HG       GLU  31  20.647   2.938   1.153
  263   2HG   GLU  31          2HG       GLU  31  20.199   3.357  -0.501
  264    H    LEU  32           H        LEU  32  16.736   1.053  -1.280
  265    HA   LEU  32           HA       LEU  32  14.580   0.407   0.498
  266   1HB   LEU  32          1HB       LEU  32  14.604   1.147  -2.068
  267   2HB   LEU  32          2HB       LEU  32  14.610  -0.591  -2.350
  268    HG   LEU  32           HG       LEU  32  12.575   0.891  -0.652
  269   1HD1  LEU  32          1HD1      LEU  32  12.378   1.416  -3.057
  270   2HD1  LEU  32          2HD1      LEU  32  12.343  -0.307  -3.431
  271   3HD1  LEU  32          3HD1      LEU  32  11.025   0.423  -2.514
  272   1HD2  LEU  32          1HD2      LEU  32  13.007  -2.009  -1.370
  273   2HD2  LEU  32          2HD2      LEU  32  12.612  -1.298   0.195
  274   3HD2  LEU  32          3HD2      LEU  32  11.376  -1.414  -1.054
  275    H    LYS  33           H        LYS  33  16.726  -1.696  -1.495
  276    HA   LYS  33           HA       LYS  33  15.547  -4.131  -0.820
  277   1HB   LYS  33          1HB       LYS  33  17.486  -3.826  -2.396
  278   2HB   LYS  33          2HB       LYS  33  18.537  -3.643  -0.992
  279   1HG   LYS  33          1HG       LYS  33  17.815  -5.888  -0.194
  280   2HG   LYS  33          2HG       LYS  33  16.854  -6.076  -1.662
  281   1HD   LYS  33          1HD       LYS  33  18.782  -6.085  -3.054
  282   2HD   LYS  33          2HD       LYS  33  19.812  -5.463  -1.764
  283   1HE   LYS  33          1HE       LYS  33  20.044  -7.953  -2.226
  284   2HE   LYS  33          2HE       LYS  33  19.693  -7.527  -0.551
  285   1HZ   LYS  33          1HZ       LYS  33  17.409  -7.970  -2.305
  286   2HZ   LYS  33          2HZ       LYS  33  18.317  -9.341  -1.878
  287   3HZ   LYS  33          3HZ       LYS  33  17.617  -8.372  -0.671
  288    H    GLU  34           H        GLU  34  18.291  -2.581   0.871
  289    HA   GLU  34           HA       GLU  34  18.471  -4.302   3.071
  290   1HB   GLU  34          1HB       GLU  34  18.772  -1.284   3.005
  291   2HB   GLU  34          2HB       GLU  34  19.258  -2.290   4.370
  292   1HG   GLU  34          1HG       GLU  34  20.840  -3.503   2.984
  293   2HG   GLU  34          2HG       GLU  34  20.283  -2.655   1.541
  294    H    LEU  35           H        LEU  35  16.115  -1.706   2.512
  295    HA   LEU  35           HA       LEU  35  14.919  -1.860   5.141
  296   1HB   LEU  35          1HB       LEU  35  14.616   0.091   3.614
  297   2HB   LEU  35          2HB       LEU  35  13.674  -0.929   2.533
  298    HG   LEU  35           HG       LEU  35  12.046  -1.343   4.360
  299   1HD1  LEU  35          1HD1      LEU  35  14.013   0.351   5.882
  300   2HD1  LEU  35          2HD1      LEU  35  12.303   0.450   6.298
  301   3HD1  LEU  35          3HD1      LEU  35  13.144  -1.094   6.402
  302   1HD2  LEU  35          1HD2      LEU  35  12.641   1.559   3.708
  303   2HD2  LEU  35          2HD2      LEU  35  11.613   0.463   2.786
  304   3HD2  LEU  35          3HD2      LEU  35  11.122   0.987   4.397
  305    H    ILE  36           H        ILE  36  14.238  -3.544   2.067
  306    HA   ILE  36           HA       ILE  36  11.845  -4.872   2.884
  307    HB   ILE  36           HB       ILE  36  14.069  -5.659   0.993
  308   1HG1  ILE  36          1HG1      ILE  36  11.215  -4.741   0.516
  309   2HG1  ILE  36          2HG1      ILE  36  12.612  -3.668   0.474
  310   1HG2  ILE  36          1HG2      ILE  36  11.481  -7.056   1.707
  311   2HG2  ILE  36          2HG2      ILE  36  12.256  -7.297   0.142
  312   3HG2  ILE  36          3HG2      ILE  36  13.101  -7.743   1.623
  313   1HD1  ILE  36          1HD1      ILE  36  13.581  -5.324  -1.268
  314   2HD1  ILE  36          2HD1      ILE  36  11.933  -5.938  -1.394
  315   3HD1  ILE  36          3HD1      ILE  36  12.280  -4.255  -1.790
  316    H    ASN  37           H        ASN  37  15.277  -5.743   3.263
  317    HA   ASN  37           HA       ASN  37  14.923  -8.314   4.358
  318   1HB   ASN  37          1HB       ASN  37  17.096  -6.293   4.960
  319   2HB   ASN  37          2HB       ASN  37  17.186  -8.019   5.307
  320   1HD2  ASN  37          2HD2      ASN  37  16.309  -9.286   3.079
  321   2HD2  ASN  37          1HD2      ASN  37  17.181  -8.818   1.700
  322    H    ASN  38           H        ASN  38  15.057  -5.160   6.028
  323    HA   ASN  38           HA       ASN  38  14.496  -6.511   8.628
  324   1HB   ASN  38          1HB       ASN  38  15.194  -3.627   8.019
  325   2HB   ASN  38          2HB       ASN  38  15.068  -4.349   9.624
  326   1HD2  ASN  38          2HD2      ASN  38  17.293  -4.211  10.233
  327   2HD2  ASN  38          1HD2      ASN  38  18.531  -5.023   9.403
  328    H    GLU  39           H        GLU  39  12.608  -5.339   6.171
  329    HA   GLU  39           HA       GLU  39  10.563  -4.204   8.070
  330   1HB   GLU  39          1HB       GLU  39  11.444  -2.702   6.227
  331   2HB   GLU  39          2HB       GLU  39  10.684  -3.800   5.075
  332   1HG   GLU  39          1HG       GLU  39   9.074  -2.090   5.447
  333   2HG   GLU  39          2HG       GLU  39   8.519  -3.452   6.420
  334    H    LEU  40           H        LEU  40  11.134  -6.576   5.518
  335    HA   LEU  40           HA       LEU  40   8.357  -7.642   5.980
  336   1HB   LEU  40          1HB       LEU  40  10.028  -7.889   3.462
  337   2HB   LEU  40          2HB       LEU  40   8.374  -8.458   3.687
  338    HG   LEU  40           HG       LEU  40   9.273  -5.561   3.829
  339   1HD1  LEU  40          1HD1      LEU  40   7.887  -7.202   1.703
  340   2HD1  LEU  40          2HD1      LEU  40   7.739  -5.446   1.760
  341   3HD1  LEU  40          3HD1      LEU  40   9.322  -6.190   1.541
  342   1HD2  LEU  40          1HD2      LEU  40   6.635  -6.953   4.297
  343   2HD2  LEU  40          2HD2      LEU  40   7.393  -5.670   5.238
  344   3HD2  LEU  40          3HD2      LEU  40   6.660  -5.300   3.683
  345    H    SER  41           H        SER  41  10.541  -8.362   7.623
  346    HA   SER  41           HA       SER  41  11.774 -10.815   6.689
  347   1HB   SER  41          1HB       SER  41  12.582 -11.040   8.965
  348   2HB   SER  41          2HB       SER  41  12.722  -9.350   8.491
  349    HG   SER  41           HG       SER  41  10.296  -9.722   9.485
  350    H    HIS  42           H        HIS  42   8.824 -10.046   8.496
  351    HA   HIS  42           HA       HIS  42   8.306 -12.723   9.396
  352   1HB   HIS  42          1HB       HIS  42   7.198 -10.560  10.203
  353   2HB   HIS  42          2HB       HIS  42   6.198 -10.650   8.753
  354    HD1  HIS  42           HD1      HIS  42   4.005 -11.687   9.289
  355    HD2  HIS  42           HD2      HIS  42   7.089 -13.430  11.486
  356    HE1  HIS  42           HE1      HIS  42   2.945 -13.514  10.687
  357    H    PHE  43           H        PHE  43   7.039 -10.906   6.576
  358    HA   PHE  43           HA       PHE  43   5.563 -13.134   5.526
  359   1HB   PHE  43          1HB       PHE  43   6.535 -10.506   4.428
  360   2HB   PHE  43          2HB       PHE  43   5.920 -11.713   3.300
  361    HD1  PHE  43           HD1      PHE  43   4.976 -10.402   6.702
  362    HD2  PHE  43           HD2      PHE  43   3.661 -11.478   2.755
  363    HE1  PHE  43           HE1      PHE  43   2.652  -9.776   7.303
  364    HE2  PHE  43           HE2      PHE  43   1.341 -10.851   3.357
  365    HZ   PHE  43           HZ       PHE  43   0.835 -10.001   5.630
  366    H    LEU  44           H        LEU  44   8.924 -12.154   5.263
  367    HA   LEU  44           HA       LEU  44   9.746 -13.545   2.991
  368   1HB   LEU  44          1HB       LEU  44  11.054 -12.180   4.927
  369   2HB   LEU  44          2HB       LEU  44  11.492 -13.812   5.413
  370    HG   LEU  44           HG       LEU  44  13.199 -12.967   3.914
  371   1HD1  LEU  44          1HD1      LEU  44  12.308 -15.373   3.709
  372   2HD1  LEU  44          2HD1      LEU  44  11.536 -14.827   2.219
  373   3HD1  LEU  44          3HD1      LEU  44  13.289 -14.760   2.380
  374   1HD2  LEU  44          1HD2      LEU  44  11.312 -11.423   2.739
  375   2HD2  LEU  44          2HD2      LEU  44  12.826 -11.837   1.941
  376   3HD2  LEU  44          3HD2      LEU  44  11.359 -12.733   1.560
  377    H    GLU  45           H        GLU  45   8.684 -14.849   6.052
  378    HA   GLU  45           HA       GLU  45   9.702 -17.539   5.473
  379   1HB   GLU  45          1HB       GLU  45   9.376 -16.563   7.812
  380   2HB   GLU  45          2HB       GLU  45   7.645 -16.793   7.558
  381   1HG   GLU  45          1HG       GLU  45   8.211 -19.223   6.961
  382   2HG   GLU  45          2HG       GLU  45   9.809 -18.902   7.635
  383    H    GLU  46           H        GLU  46   6.609 -15.824   5.312
  384    HA   GLU  46           HA       GLU  46   5.218 -18.256   4.374
  385   1HB   GLU  46          1HB       GLU  46   4.311 -15.406   4.845
  386   2HB   GLU  46          2HB       GLU  46   3.253 -16.670   4.219
  387   1HG   GLU  46          1HG       GLU  46   3.751 -18.044   6.238
  388   2HG   GLU  46          2HG       GLU  46   4.714 -16.710   6.876
  389    H    ILE  47           H        ILE  47   7.098 -17.936   2.543
  390    HA   ILE  47           HA       ILE  47   5.816 -16.490   0.236
  391    HB   ILE  47           HB       ILE  47   8.732 -17.254   0.560
  392   1HG1  ILE  47          1HG1      ILE  47   8.211 -15.569   2.217
  393   2HG1  ILE  47          2HG1      ILE  47   9.081 -14.790   0.900
  394   1HG2  ILE  47          1HG2      ILE  47   7.929 -17.047  -1.766
  395   2HG2  ILE  47          2HG2      ILE  47   7.319 -15.431  -1.410
  396   3HG2  ILE  47          3HG2      ILE  47   9.053 -15.751  -1.360
  397   1HD1  ILE  47          1HD1      ILE  47   6.665 -14.312  -0.038
  398   2HD1  ILE  47          2HD1      ILE  47   6.174 -14.590   1.631
  399   3HD1  ILE  47          3HD1      ILE  47   7.315 -13.303   1.251
  400    H    LYS  48           H        LYS  48   4.705 -18.063  -0.876
  401    HA   LYS  48           HA       LYS  48   5.830 -20.797  -1.036
  402   1HB   LYS  48          1HB       LYS  48   3.290 -19.768  -2.327
  403   2HB   LYS  48          2HB       LYS  48   3.715 -21.441  -1.970
  404   1HG   LYS  48          1HG       LYS  48   3.131 -19.247   0.039
  405   2HG   LYS  48          2HG       LYS  48   2.152 -20.679  -0.282
  406   1HD   LYS  48          1HD       LYS  48   4.285 -22.023   0.356
  407   2HD   LYS  48          2HD       LYS  48   4.846 -20.509   1.068
  408   1HE   LYS  48          1HE       LYS  48   2.798 -20.401   2.450
  409   2HE   LYS  48          2HE       LYS  48   2.251 -21.924   1.749
  410   1HZ   LYS  48          1HZ       LYS  48   4.823 -22.385   2.611
  411   2HZ   LYS  48          2HZ       LYS  48   4.099 -21.485   3.857
  412   3HZ   LYS  48          3HZ       LYS  48   3.390 -22.936   3.339
  413    H    GLU  49           H        GLU  49   5.026 -18.073  -3.195
  414    HA   GLU  49           HA       GLU  49   6.159 -19.521  -5.513
  415   1HB   GLU  49          1HB       GLU  49   5.202 -16.651  -5.451
  416   2HB   GLU  49          2HB       GLU  49   5.323 -17.728  -6.844
  417   1HG   GLU  49          1HG       GLU  49   3.428 -18.054  -4.497
  418   2HG   GLU  49          2HG       GLU  49   2.985 -17.558  -6.131
  419    H    GLN  50           H        GLN  50   8.291 -19.472  -4.108
  420    HA   GLN  50           HA       GLN  50   9.797 -17.227  -3.562
  421   1HB   GLN  50          1HB       GLN  50  10.637 -19.437  -3.055
  422   2HB   GLN  50          2HB       GLN  50  10.720 -19.851  -4.765
  423   1HG   GLN  50          1HG       GLN  50  12.943 -19.236  -3.757
  424   2HG   GLN  50          2HG       GLN  50  12.493 -18.236  -5.135
  425   1HE2  GLN  50          2HE2      GLN  50  12.777 -16.034  -4.760
  426   2HE2  GLN  50          1HE2      GLN  50  12.711 -15.285  -3.238
  427    H    GLU  51           H        GLU  51   8.867 -18.394  -6.705
  428    HA   GLU  51           HA       GLU  51  10.939 -16.975  -8.170
  429   1HB   GLU  51          1HB       GLU  51   8.317 -18.239  -9.008
  430   2HB   GLU  51          2HB       GLU  51   9.360 -17.392 -10.150
  431   1HG   GLU  51          1HG       GLU  51  10.350 -19.644  -8.388
  432   2HG   GLU  51          2HG       GLU  51   9.719 -19.908 -10.014
  433    H    VAL  52           H        VAL  52   7.882 -16.014  -6.804
  434    HA   VAL  52           HA       VAL  52   7.609 -13.632  -8.500
  435    HB   VAL  52           HB       VAL  52   6.401 -14.372  -5.813
  436   1HG1  VAL  52          1HG1      VAL  52   5.957 -12.005  -7.650
  437   2HG1  VAL  52          2HG1      VAL  52   4.798 -12.483  -6.410
  438   3HG1  VAL  52          3HG1      VAL  52   6.422 -11.973  -5.949
  439   1HG2  VAL  52          1HG2      VAL  52   5.764 -15.692  -7.912
  440   2HG2  VAL  52          2HG2      VAL  52   4.433 -14.923  -7.048
  441   3HG2  VAL  52          3HG2      VAL  52   5.067 -14.192  -8.522
  442    H    VAL  53           H        VAL  53   8.772 -14.283  -5.159
  443    HA   VAL  53           HA       VAL  53   9.581 -11.583  -4.675
  444    HB   VAL  53           HB       VAL  53  10.624 -14.200  -3.547
  445   1HG1  VAL  53          1HG1      VAL  53  11.144 -11.317  -2.791
  446   2HG1  VAL  53          2HG1      VAL  53  11.401 -12.652  -1.667
  447   3HG1  VAL  53          3HG1      VAL  53  12.329 -12.569  -3.165
  448   1HG2  VAL  53          1HG2      VAL  53   8.569 -12.172  -2.627
  449   2HG2  VAL  53          2HG2      VAL  53   8.302 -13.875  -2.997
  450   3HG2  VAL  53          3HG2      VAL  53   9.233 -13.419  -1.570
  451    H    ASP  54           H        ASP  54  11.170 -14.319  -6.242
  452    HA   ASP  54           HA       ASP  54  13.799 -13.282  -6.367
  453   1HB   ASP  54          1HB       ASP  54  12.262 -15.052  -8.279
  454   2HB   ASP  54          2HB       ASP  54  13.971 -14.678  -8.490
  455    H    LYS  55           H        LYS  55  11.026 -12.787  -8.567
  456    HA   LYS  55           HA       LYS  55  12.525 -11.115 -10.383
  457   1HB   LYS  55          1HB       LYS  55   9.546 -11.440  -9.923
  458   2HB   LYS  55          2HB       LYS  55  10.223 -10.427 -11.198
  459   1HG   LYS  55          1HG       LYS  55  11.483 -12.449 -12.029
  460   2HG   LYS  55          2HG       LYS  55  10.585 -13.421 -10.866
  461   1HD   LYS  55          1HD       LYS  55   9.091 -11.648 -12.802
  462   2HD   LYS  55          2HD       LYS  55   9.698 -13.213 -13.335
  463   1HE   LYS  55          1HE       LYS  55   8.000 -12.899 -10.848
  464   2HE   LYS  55          2HE       LYS  55   7.311 -13.204 -12.441
  465   1HZ   LYS  55          1HZ       LYS  55   9.295 -15.035 -12.261
  466   2HZ   LYS  55          2HZ       LYS  55   8.694 -14.994 -10.676
  467   3HZ   LYS  55          3HZ       LYS  55   7.649 -15.337 -11.970
  468    H    VAL  56           H        VAL  56  10.870 -10.480  -7.361
  469    HA   VAL  56           HA       VAL  56  10.620  -7.613  -7.701
  470    HB   VAL  56           HB       VAL  56  10.942  -9.310  -5.206
  471   1HG1  VAL  56          1HG1      VAL  56  10.188  -6.409  -5.639
  472   2HG1  VAL  56          2HG1      VAL  56   9.845  -7.275  -4.141
  473   3HG1  VAL  56          3HG1      VAL  56  11.513  -7.044  -4.662
  474   1HG2  VAL  56          1HG2      VAL  56   8.925  -9.697  -6.759
  475   2HG2  VAL  56          2HG2      VAL  56   8.560  -9.308  -5.079
  476   3HG2  VAL  56          3HG2      VAL  56   8.418  -8.066  -6.321
  477    H    MET  57           H        MET  57  13.013  -9.576  -5.887
  478    HA   MET  57           HA       MET  57  14.821  -7.500  -5.342
  479   1HB   MET  57          1HB       MET  57  15.137 -10.468  -5.755
  480   2HB   MET  57          2HB       MET  57  16.568  -9.468  -5.510
  481   1HG   MET  57          1HG       MET  57  15.647 -10.443  -3.384
  482   2HG   MET  57          2HG       MET  57  15.730  -8.682  -3.375
  483   1HE   MET  57          1HE       MET  57  14.194  -8.824  -1.307
  484   2HE   MET  57          2HE       MET  57  12.562  -9.487  -1.282
  485   3HE   MET  57          3HE       MET  57  13.942 -10.571  -1.433
  486    H    GLU  58           H        GLU  58  14.206  -9.146  -8.367
  487    HA   GLU  58           HA       GLU  58  16.643  -8.021  -9.619
  488   1HB   GLU  58          1HB       GLU  58  15.702 -10.336 -10.209
  489   2HB   GLU  58          2HB       GLU  58  14.380  -9.484 -11.008
  490   1HG   GLU  58          1HG       GLU  58  16.212  -8.189 -12.278
  491   2HG   GLU  58          2HG       GLU  58  17.322  -9.430 -11.694
  492    H    THR  59           H        THR  59  13.140  -7.414  -9.638
  493    HA   THR  59           HA       THR  59  13.345  -5.442 -11.752
  494    HB   THR  59           HB       THR  59  11.241  -5.318  -9.588
  495    HG1  THR  59           HG1      THR  59  10.487  -7.184 -10.147
  496   1HG2  THR  59          1HG2      THR  59  11.340  -3.663 -11.490
  497   2HG2  THR  59          2HG2      THR  59  11.056  -5.006 -12.595
  498   3HG2  THR  59          3HG2      THR  59   9.831  -4.572 -11.404
  499    H    LEU  60           H        LEU  60  13.316  -5.142  -8.163
  500    HA   LEU  60           HA       LEU  60  13.716  -2.294  -8.130
  501   1HB   LEU  60          1HB       LEU  60  14.363  -4.569  -6.260
  502   2HB   LEU  60          2HB       LEU  60  15.044  -2.974  -5.942
  503    HG   LEU  60           HG       LEU  60  12.725  -2.022  -6.051
  504   1HD1  LEU  60          1HD1      LEU  60  12.050  -4.957  -6.330
  505   2HD1  LEU  60          2HD1      LEU  60  10.881  -3.769  -5.757
  506   3HD1  LEU  60          3HD1      LEU  60  11.559  -3.627  -7.378
  507   1HD2  LEU  60          1HD2      LEU  60  13.884  -2.777  -3.916
  508   2HD2  LEU  60          2HD2      LEU  60  12.123  -2.721  -3.836
  509   3HD2  LEU  60          3HD2      LEU  60  12.947  -4.268  -4.033
  510    H    ASP  61           H        ASP  61  16.148  -4.936  -7.979
  511    HA   ASP  61           HA       ASP  61  18.445  -3.344  -8.150
  512   1HB   ASP  61          1HB       ASP  61  17.876  -6.036  -9.426
  513   2HB   ASP  61          2HB       ASP  61  19.480  -5.305  -9.362
  514    H    GLU  62           H        GLU  62  16.043  -4.017 -10.589
  515    HA   GLU  62           HA       GLU  62  17.724  -2.750 -12.701
  516   1HB   GLU  62          1HB       GLU  62  15.076  -4.170 -12.730
  517   2HB   GLU  62          2HB       GLU  62  15.758  -3.396 -14.153
  518   1HG   GLU  62          1HG       GLU  62  17.293  -5.476 -12.583
  519   2HG   GLU  62          2HG       GLU  62  16.205  -5.925 -13.897
  520    H    ASP  63           H        ASP  63  16.863  -1.219 -10.626
  521    HA   ASP  63           HA       ASP  63  14.562   0.339 -10.691
  522   1HB   ASP  63          1HB       ASP  63  16.352   0.733  -9.125
  523   2HB   ASP  63          2HB       ASP  63  17.401   1.305 -10.422
  524    H    GLY  64           H        GLY  64  17.379   0.539 -12.835
  525   1HA   GLY  64          1HA       GLY  64  17.744   1.708 -14.818
  526   2HA   GLY  64          2HA       GLY  64  16.052   1.283 -15.133
  527    H    ASP  65           H        ASP  65  15.830   3.161 -12.429
  528    HA   ASP  65           HA       ASP  65  15.482   5.633 -14.060
  529   1HB   ASP  65          1HB       ASP  65  13.496   4.570 -12.887
  530   2HB   ASP  65          2HB       ASP  65  14.235   5.075 -11.367
  531    H    GLY  66           H        GLY  66  17.621   4.445 -11.575
  532   1HA   GLY  66          1HA       GLY  66  19.363   5.630 -10.553
  533   2HA   GLY  66          2HA       GLY  66  18.703   7.101 -11.264
  534    H    GLU  67           H        GLU  67  15.996   6.577 -10.055
  535    HA   GLU  67           HA       GLU  67  16.548   6.669  -7.146
  536   1HB   GLU  67          1HB       GLU  67  15.306   8.987  -8.666
  537   2HB   GLU  67          2HB       GLU  67  15.252   8.821  -6.915
  538   1HG   GLU  67          1HG       GLU  67  17.134  10.181  -7.196
  539   2HG   GLU  67          2HG       GLU  67  17.867   8.583  -7.116
  540    H    CYS  68           H        CYS  68  14.878   5.739  -6.010
  541    HA   CYS  68           HA       CYS  68  12.344   5.154  -7.503
  542   1HB   CYS  68          1HB       CYS  68  13.439   3.858  -4.987
  543   2HB   CYS  68          2HB       CYS  68  12.020   3.343  -5.897
  544    HG   CYS  68           HG       CYS  68  13.484   2.336  -7.669
  545    H    ASP  69           H        ASP  69  10.517   6.200  -6.854
  546    HA   ASP  69           HA       ASP  69  10.647   7.994  -4.522
  547   1HB   ASP  69          1HB       ASP  69   8.324   7.477  -6.397
  548   2HB   ASP  69          2HB       ASP  69   8.525   8.851  -5.309
  549    H    PHE  70           H        PHE  70   8.181   8.015  -3.447
  550    HA   PHE  70           HA       PHE  70   8.131   5.565  -1.867
  551   1HB   PHE  70          1HB       PHE  70   7.549   7.869  -0.975
  552   2HB   PHE  70          2HB       PHE  70   6.083   7.812  -1.950
  553    HD1  PHE  70           HD1      PHE  70   4.457   5.833  -1.569
  554    HD2  PHE  70           HD2      PHE  70   7.601   6.883   1.165
  555    HE1  PHE  70           HE1      PHE  70   3.312   4.573   0.233
  556    HE2  PHE  70           HE2      PHE  70   6.452   5.625   2.966
  557    HZ   PHE  70           HZ       PHE  70   4.311   4.468   2.500
  558    H    GLN  71           H        GLN  71   6.173   6.920  -4.494
  559    HA   GLN  71           HA       GLN  71   4.015   5.105  -4.388
  560   1HB   GLN  71          1HB       GLN  71   4.266   7.076  -5.967
  561   2HB   GLN  71          2HB       GLN  71   5.341   6.070  -6.939
  562   1HG   GLN  71          1HG       GLN  71   3.493   4.364  -7.082
  563   2HG   GLN  71          2HG       GLN  71   2.430   5.529  -6.292
  564   1HE2  GLN  71          2HE2      GLN  71   1.064   5.970  -8.113
  565   2HE2  GLN  71          1HE2      GLN  71   1.634   6.706  -9.532
  566    H    GLU  72           H        GLU  72   7.273   4.714  -5.732
  567    HA   GLU  72           HA       GLU  72   6.743   2.082  -6.841
  568   1HB   GLU  72          1HB       GLU  72   9.464   3.142  -6.055
  569   2HB   GLU  72          2HB       GLU  72   9.070   1.999  -7.339
  570   1HG   GLU  72          1HG       GLU  72   7.742   3.860  -8.442
  571   2HG   GLU  72          2HG       GLU  72   8.451   4.961  -7.260
  572    H    PHE  73           H        PHE  73   7.605   3.281  -3.701
  573    HA   PHE  73           HA       PHE  73   8.479   0.653  -2.653
  574   1HB   PHE  73          1HB       PHE  73   9.363   2.648  -1.548
  575   2HB   PHE  73          2HB       PHE  73   7.737   3.286  -1.319
  576    HD1  PHE  73           HD1      PHE  73  10.005   0.474  -0.379
  577    HD2  PHE  73           HD2      PHE  73   6.437   2.671   0.570
  578    HE1  PHE  73           HE1      PHE  73   9.848  -0.716   1.792
  579    HE2  PHE  73           HE2      PHE  73   6.281   1.482   2.740
  580    HZ   PHE  73           HZ       PHE  73   7.988  -0.211   3.353
  581    H    MET  74           H        MET  74   5.448   2.500  -2.712
  582    HA   MET  74           HA       MET  74   4.117   0.516  -1.062
  583   1HB   MET  74          1HB       MET  74   3.364   2.975  -1.723
  584   2HB   MET  74          2HB       MET  74   2.626   2.164  -3.102
  585   1HG   MET  74          1HG       MET  74   0.907   2.158  -1.493
  586   2HG   MET  74          2HG       MET  74   1.611   0.551  -1.326
  587   1HE   MET  74          1HE       MET  74   1.195  -0.195   0.859
  588   2HE   MET  74          2HE       MET  74   2.953  -0.288   0.799
  589   3HE   MET  74          3HE       MET  74   2.160   0.299   2.257
  590    H    ALA  75           H        ALA  75   4.092   1.022  -4.668
  591    HA   ALA  75           HA       ALA  75   2.580  -1.307  -5.254
  592   1HB   ALA  75          1HB       ALA  75   3.144   0.476  -6.887
  593   2HB   ALA  75          2HB       ALA  75   4.823  -0.066  -6.866
  594   3HB   ALA  75          3HB       ALA  75   3.559  -1.132  -7.480
  595    H    PHE  76           H        PHE  76   6.177  -1.039  -5.212
  596    HA   PHE  76           HA       PHE  76   6.518  -3.822  -5.758
  597   1HB   PHE  76          1HB       PHE  76   8.298  -1.695  -4.592
  598   2HB   PHE  76          2HB       PHE  76   8.822  -3.374  -4.497
  599    HD1  PHE  76           HD1      PHE  76   8.330  -4.727  -6.835
  600    HD2  PHE  76           HD2      PHE  76   9.084  -0.512  -6.461
  601    HE1  PHE  76           HE1      PHE  76   9.044  -4.640  -9.201
  602    HE2  PHE  76           HE2      PHE  76   9.803  -0.432  -8.828
  603    HZ   PHE  76           HZ       PHE  76   9.783  -2.495 -10.199
  604    H    VAL  77           H        VAL  77   6.007  -2.096  -2.742
  605    HA   VAL  77           HA       VAL  77   6.630  -4.330  -1.014
  606    HB   VAL  77           HB       VAL  77   5.006  -1.805  -0.643
  607   1HG1  VAL  77          1HG1      VAL  77   5.454  -4.095   1.281
  608   2HG1  VAL  77          2HG1      VAL  77   5.102  -2.460   1.840
  609   3HG1  VAL  77          3HG1      VAL  77   3.930  -3.323   0.844
  610   1HG2  VAL  77          1HG2      VAL  77   7.635  -1.963  -0.771
  611   2HG2  VAL  77          2HG2      VAL  77   6.886  -1.001   0.500
  612   3HG2  VAL  77          3HG2      VAL  77   7.492  -2.616   0.862
  613    H    SER  78           H        SER  78   3.720  -3.273  -2.714
  614    HA   SER  78           HA       SER  78   1.880  -5.028  -1.382
  615   1HB   SER  78          1HB       SER  78   1.330  -3.064  -2.929
  616   2HB   SER  78          2HB       SER  78   1.687  -4.149  -4.270
  617    HG   SER  78           HG       SER  78  -0.388  -4.560  -3.965
  618    H    MET  79           H        MET  79   3.763  -5.432  -4.421
  619    HA   MET  79           HA       MET  79   2.780  -7.960  -5.142
  620   1HB   MET  79          1HB       MET  79   5.504  -6.696  -5.491
  621   2HB   MET  79          2HB       MET  79   5.097  -8.265  -6.186
  622   1HG   MET  79          1HG       MET  79   3.319  -5.875  -6.662
  623   2HG   MET  79          2HG       MET  79   4.755  -6.141  -7.651
  624   1HE   MET  79          1HE       MET  79   5.374  -8.466  -8.505
  625   2HE   MET  79          2HE       MET  79   4.236  -9.242  -9.604
  626   3HE   MET  79          3HE       MET  79   4.648  -7.544  -9.829
  627    H    VAL  80           H        VAL  80   5.703  -7.286  -3.191
  628    HA   VAL  80           HA       VAL  80   6.353  -9.968  -2.628
  629    HB   VAL  80           HB       VAL  80   6.668  -7.546  -0.822
  630   1HG1  VAL  80          1HG1      VAL  80   7.824 -10.341  -0.703
  631   2HG1  VAL  80          2HG1      VAL  80   8.546  -8.974   0.146
  632   3HG1  VAL  80          3HG1      VAL  80   6.910  -9.498   0.548
  633   1HG2  VAL  80          1HG2      VAL  80   8.554  -8.904  -2.774
  634   2HG2  VAL  80          2HG2      VAL  80   7.794  -7.329  -3.001
  635   3HG2  VAL  80          3HG2      VAL  80   8.983  -7.558  -1.718
  636    H    THR  81           H        THR  81   4.016  -7.834  -1.011
  637    HA   THR  81           HA       THR  81   3.373  -9.684   1.110
  638    HB   THR  81           HB       THR  81   1.501  -7.608  -0.047
  639    HG1  THR  81           HG1      THR  81   2.555  -6.158   1.362
  640   1HG2  THR  81          1HG2      THR  81   0.756  -9.235   1.757
  641   2HG2  THR  81          2HG2      THR  81   1.948  -8.479   2.813
  642   3HG2  THR  81          3HG2      THR  81   0.609  -7.527   2.174
  643    H    THR  82           H        THR  82   1.754  -8.884  -1.971
  644    HA   THR  82           HA       THR  82  -0.199 -11.009  -1.719
  645    HB   THR  82           HB       THR  82  -0.658 -10.497  -4.131
  646    HG1  THR  82           HG1      THR  82   1.477  -9.931  -4.684
  647   1HG2  THR  82          1HG2      THR  82  -1.644  -9.200  -2.198
  648   2HG2  THR  82          2HG2      THR  82  -0.378  -7.998  -2.446
  649   3HG2  THR  82          3HG2      THR  82  -1.563  -8.306  -3.716
  650    H    ALA  83           H        ALA  83   3.087 -10.881  -2.744
  651    HA   ALA  83           HA       ALA  83   3.203 -12.961  -4.658
  652   1HB   ALA  83          1HB       ALA  83   5.149 -11.557  -4.026
  653   2HB   ALA  83          2HB       ALA  83   5.208 -12.363  -2.458
  654   3HB   ALA  83          3HB       ALA  83   5.533 -13.276  -3.931
  655    H    CYS  84           H        CYS  84   2.658 -13.062  -1.217
  656    HA   CYS  84           HA       CYS  84   3.214 -15.904  -0.918
  657   1HB   CYS  84          1HB       CYS  84   3.308 -14.383   1.016
  658   2HB   CYS  84          2HB       CYS  84   1.597 -14.006   0.814
  659    HG   CYS  84           HG       CYS  84   2.618 -16.866   1.581
  660    H    HIS  85           H        HIS  85   1.595 -17.578  -0.696
  661    HA   HIS  85           HA       HIS  85  -0.458 -17.602  -2.598
  662   1HB   HIS  85          1HB       HIS  85  -1.385 -19.519  -1.404
  663   2HB   HIS  85          2HB       HIS  85   0.375 -19.613  -1.377
  664    HD1  HIS  85           HD1      HIS  85   1.443 -18.371   0.904
  665    HD2  HIS  85           HD2      HIS  85  -2.464 -19.808   1.114
  666    HE1  HIS  85           HE1      HIS  85   0.896 -18.600   3.366
  667    H    GLU  86           H        GLU  86  -2.911 -17.927  -1.845
  668    HA   GLU  86           HA       GLU  86  -4.025 -15.460  -1.251
  669   1HB   GLU  86          1HB       GLU  86  -5.155 -18.131  -0.359
  670   2HB   GLU  86          2HB       GLU  86  -6.069 -16.645  -0.615
  671   1HG   GLU  86          1HG       GLU  86  -4.463 -18.053  -2.768
  672   2HG   GLU  86          2HG       GLU  86  -6.206 -18.218  -2.557
  673    H    PHE  87           H        PHE  87  -3.142 -14.265   0.433
  674    HA   PHE  87           HA       PHE  87  -2.402 -15.321   2.973
  675   1HB   PHE  87          1HB       PHE  87  -2.568 -12.914   3.741
  676   2HB   PHE  87          2HB       PHE  87  -1.540 -13.176   2.334
  677    HD1  PHE  87           HD1      PHE  87  -2.409 -12.657   0.038
  678    HD2  PHE  87           HD2      PHE  87  -4.561 -11.597   3.601
  679    HE1  PHE  87           HE1      PHE  87  -3.777 -11.051  -1.266
  680    HE2  PHE  87           HE2      PHE  87  -5.927  -9.989   2.298
  681    HZ   PHE  87           HZ       PHE  87  -5.534  -9.715  -0.135
  682    H    PHE  88           H        PHE  88  -5.507 -14.423   1.672
  683    HA   PHE  88           HA       PHE  88  -7.000 -13.891   4.000
  684   1HB   PHE  88          1HB       PHE  88  -7.905 -15.650   1.701
  685   2HB   PHE  88          2HB       PHE  88  -8.936 -14.735   2.801
  686    HD1  PHE  88           HD1      PHE  88  -8.331 -12.136   2.966
  687    HD2  PHE  88           HD2      PHE  88  -7.399 -14.678  -0.370
  688    HE1  PHE  88           HE1      PHE  88  -8.165 -10.144   1.493
  689    HE2  PHE  88           HE2      PHE  88  -7.233 -12.689  -1.840
  690    HZ   PHE  88           HZ       PHE  88  -7.620 -10.424  -0.911
  691    H    GLU  89           H        GLU  89  -5.907 -16.998   2.716
  692    HA   GLU  89           HA       GLU  89  -7.199 -18.472   4.909
  693   1HB   GLU  89          1HB       GLU  89  -5.428 -19.270   2.591
  694   2HB   GLU  89          2HB       GLU  89  -5.881 -20.415   3.854
  695   1HG   GLU  89          1HG       GLU  89  -7.455 -20.589   1.989
  696   2HG   GLU  89          2HG       GLU  89  -8.279 -19.925   3.400
  697    H    HIS  90           H        HIS  90  -5.864 -16.946   6.413
  698    HA   HIS  90           HA       HIS  90  -3.030 -17.534   6.689
  699   1HB   HIS  90          1HB       HIS  90  -4.196 -15.391   7.430
  700   2HB   HIS  90          2HB       HIS  90  -4.840 -16.315   8.787
  701    HD1  HIS  90           HD1      HIS  90  -3.458 -15.811  10.795
  702    HD2  HIS  90           HD2      HIS  90  -1.105 -16.164   7.372
  703    HE1  HIS  90           HE1      HIS  90  -1.054 -15.561  11.550
  704    H    GLU  91           H        GLU  91  -4.730 -19.897   6.716
  705    HA   GLU  91           HA       GLU  91  -4.885 -20.802   9.499
  706   1HB   GLU  91          1HB       GLU  91  -5.232 -22.271   6.866
  707   2HB   GLU  91          2HB       GLU  91  -5.498 -22.998   8.451
  708   1HG   GLU  91          1HG       GLU  91  -7.651 -22.287   7.728
  709   2HG   GLU  91          2HG       GLU  91  -7.130 -21.067   8.890
  710   1H    MET   0          1H        MET   0   9.443  -7.599  14.278
  711   2H    MET   0          2H        MET   0   9.055  -8.247  15.801
  712   3H    MET   0          3H        MET   0   8.765  -9.153  14.396
  713    HA   MET   0           HA       MET   0   6.973  -7.857  13.746
  714   1HB   MET   0          1HB       MET   0   6.989  -7.977  16.779
  715   2HB   MET   0          2HB       MET   0   5.555  -7.698  15.792
  716   1HG   MET   0          1HG       MET   0   6.021  -9.883  14.629
  717   2HG   MET   0          2HG       MET   0   7.304 -10.172  15.803
  718   1HE   MET   0          1HE       MET   0   5.989 -12.339  15.889
  719   2HE   MET   0          2HE       MET   0   4.562 -12.628  16.881
  720   3HE   MET   0          3HE       MET   0   4.380 -11.960  15.261
  721    H    SER   1           H        SER   1   8.491  -5.899  13.136
  722    HA   SER   1           HA       SER   1   8.699  -3.681  14.922
  723   1HB   SER   1          1HB       SER   1   9.343  -2.401  13.023
  724   2HB   SER   1          2HB       SER   1   9.888  -4.036  12.658
  725    HG   SER   1           HG       SER   1   8.045  -4.318  11.400
  726    H    GLU   2           H        GLU   2   7.497  -1.519  14.367
  727    HA   GLU   2           HA       GLU   2   4.725  -1.907  14.928
  728   1HB   GLU   2          1HB       GLU   2   6.241   0.510  13.910
  729   2HB   GLU   2          2HB       GLU   2   4.544   0.557  14.389
  730   1HG   GLU   2          1HG       GLU   2   6.710  -0.486  16.223
  731   2HG   GLU   2          2HG       GLU   2   6.236   1.213  16.194
  732    H    LEU   3           H        LEU   3   6.469  -1.340  11.902
  733    HA   LEU   3           HA       LEU   3   4.155  -0.890  10.276
  734   1HB   LEU   3          1HB       LEU   3   6.790  -0.650   9.810
  735   2HB   LEU   3          2HB       LEU   3   6.565  -2.244   9.098
  736    HG   LEU   3           HG       LEU   3   5.006   0.260   8.375
  737   1HD1  LEU   3          1HD1      LEU   3   7.429   0.089   7.619
  738   2HD1  LEU   3          2HD1      LEU   3   6.952  -1.332   6.689
  739   3HD1  LEU   3          3HD1      LEU   3   6.244   0.241   6.322
  740   1HD2  LEU   3          1HD2      LEU   3   4.830  -2.625   7.484
  741   2HD2  LEU   3          2HD2      LEU   3   3.530  -1.565   8.029
  742   3HD2  LEU   3          3HD2      LEU   3   4.270  -1.310   6.450
  743    H    GLU   4           H        GLU   4   6.002  -3.892  10.977
  744    HA   GLU   4           HA       GLU   4   4.517  -5.645   9.345
  745   1HB   GLU   4          1HB       GLU   4   5.847  -6.046  12.034
  746   2HB   GLU   4          2HB       GLU   4   5.079  -7.371  11.159
  747   1HG   GLU   4          1HG       GLU   4   6.557  -7.092   9.278
  748   2HG   GLU   4          2HG       GLU   4   7.203  -5.590   9.939
  749    H    LYS   5           H        LYS   5   3.901  -4.618  12.691
  750    HA   LYS   5           HA       LYS   5   1.591  -6.058  13.298
  751   1HB   LYS   5          1HB       LYS   5   2.804  -4.377  14.756
  752   2HB   LYS   5          2HB       LYS   5   1.922  -3.114  13.897
  753   1HG   LYS   5          1HG       LYS   5  -0.206  -4.482  14.495
  754   2HG   LYS   5          2HG       LYS   5   0.825  -5.298  15.669
  755   1HD   LYS   5          1HD       LYS   5   0.297  -2.317  15.513
  756   2HD   LYS   5          2HD       LYS   5  -0.310  -3.422  16.746
  757   1HE   LYS   5          1HE       LYS   5   2.136  -3.983  17.245
  758   2HE   LYS   5          2HE       LYS   5   2.553  -2.587  16.252
  759   1HZ   LYS   5          1HZ       LYS   5   0.882  -1.361  17.738
  760   2HZ   LYS   5          2HZ       LYS   5   1.079  -2.666  18.803
  761   3HZ   LYS   5          3HZ       LYS   5   2.418  -1.713  18.372
  762    H    ALA   6           H        ALA   6   1.938  -3.100  11.387
  763    HA   ALA   6           HA       ALA   6  -0.913  -2.766  10.889
  764   1HB   ALA   6          1HB       ALA   6   1.601  -1.483   9.813
  765   2HB   ALA   6          2HB       ALA   6   0.025  -1.125   9.107
  766   3HB   ALA   6          3HB       ALA   6   0.337  -0.755  10.803
  767    H    MET   7           H        MET   7   1.675  -4.504   9.266
  768    HA   MET   7           HA       MET   7   0.275  -4.741   6.742
  769   1HB   MET   7          1HB       MET   7   2.598  -6.085   8.069
  770   2HB   MET   7          2HB       MET   7   1.803  -6.994   6.788
  771   1HG   MET   7          1HG       MET   7   2.480  -4.119   6.247
  772   2HG   MET   7          2HG       MET   7   3.790  -5.297   6.241
  773   1HE   MET   7          1HE       MET   7   0.905  -3.727   4.546
  774   2HE   MET   7          2HE       MET   7   2.418  -3.463   3.684
  775   3HE   MET   7          3HE       MET   7   1.085  -4.319   2.896
  776    H    VAL   8           H        VAL   8   0.569  -6.922   9.573
  777    HA   VAL   8           HA       VAL   8  -1.335  -8.827   8.584
  778    HB   VAL   8           HB       VAL   8  -0.887  -8.356  11.534
  779   1HG1  VAL   8          1HG1      VAL   8  -2.401 -10.182  10.601
  780   2HG1  VAL   8          2HG1      VAL   8  -0.950 -10.922   9.925
  781   3HG1  VAL   8          3HG1      VAL   8  -1.116 -10.740  11.672
  782   1HG2  VAL   8          1HG2      VAL   8   1.094  -9.387   9.496
  783   2HG2  VAL   8          2HG2      VAL   8   1.340  -8.153  10.731
  784   3HG2  VAL   8          3HG2      VAL   8   1.187  -9.847  11.196
  785    H    ALA   9           H        ALA   9  -1.630  -5.927  10.607
  786    HA   ALA   9           HA       ALA   9  -4.345  -6.233  11.385
  787   1HB   ALA   9          1HB       ALA   9  -2.662  -4.446  12.133
  788   2HB   ALA   9          2HB       ALA   9  -3.086  -3.585  10.654
  789   3HB   ALA   9          3HB       ALA   9  -4.319  -3.907  11.872
  790    H    LEU  10           H        LEU  10  -2.933  -4.619   8.526
  791    HA   LEU  10           HA       LEU  10  -5.185  -3.633   7.265
  792   1HB   LEU  10          1HB       LEU  10  -2.639  -4.845   6.287
  793   2HB   LEU  10          2HB       LEU  10  -3.909  -4.627   5.086
  794    HG   LEU  10           HG       LEU  10  -3.202  -2.350   6.943
  795   1HD1  LEU  10          1HD1      LEU  10  -1.704  -3.204   4.456
  796   2HD1  LEU  10          2HD1      LEU  10  -1.646  -1.559   5.092
  797   3HD1  LEU  10          3HD1      LEU  10  -1.047  -2.903   6.065
  798   1HD2  LEU  10          1HD2      LEU  10  -4.260  -2.542   4.100
  799   2HD2  LEU  10          2HD2      LEU  10  -5.184  -2.091   5.533
  800   3HD2  LEU  10          3HD2      LEU  10  -3.910  -1.031   4.936
  801    H    ILE  11           H        ILE  11  -4.083  -7.034   7.315
  802    HA   ILE  11           HA       ILE  11  -6.164  -8.023   5.593
  803    HB   ILE  11           HB       ILE  11  -4.395  -9.323   7.681
  804   1HG1  ILE  11          1HG1      ILE  11  -3.664 -10.601   5.605
  805   2HG1  ILE  11          2HG1      ILE  11  -4.656  -9.494   4.662
  806   1HG2  ILE  11          1HG2      ILE  11  -6.695 -10.558   6.153
  807   2HG2  ILE  11          2HG2      ILE  11  -5.360 -11.521   6.784
  808   3HG2  ILE  11          3HG2      ILE  11  -6.392 -10.614   7.889
  809   1HD1  ILE  11          1HD1      ILE  11  -2.495  -8.559   6.562
  810   2HD1  ILE  11          2HD1      ILE  11  -2.204  -8.860   4.850
  811   3HD1  ILE  11          3HD1      ILE  11  -3.339  -7.604   5.343
  812    H    ASP  12           H        ASP  12  -5.887  -7.494   9.074
  813    HA   ASP  12           HA       ASP  12  -8.208  -8.704  10.070
  814   1HB   ASP  12          1HB       ASP  12  -6.385  -7.370  11.304
  815   2HB   ASP  12          2HB       ASP  12  -7.358  -5.945  10.942
  816    H    VAL  13           H        VAL  13  -7.883  -5.334   8.904
  817    HA   VAL  13           HA       VAL  13 -10.758  -4.893   8.978
  818    HB   VAL  13           HB       VAL  13  -8.529  -3.271   7.693
  819   1HG1  VAL  13          1HG1      VAL  13 -11.461  -2.711   8.205
  820   2HG1  VAL  13          2HG1      VAL  13 -10.287  -1.417   7.965
  821   3HG1  VAL  13          3HG1      VAL  13 -10.581  -2.590   6.682
  822   1HG2  VAL  13          1HG2      VAL  13  -9.927  -3.050  10.380
  823   2HG2  VAL  13          2HG2      VAL  13  -8.237  -3.478  10.109
  824   3HG2  VAL  13          3HG2      VAL  13  -8.806  -1.851   9.733
  825    H    PHE  14           H        PHE  14  -8.504  -5.662   6.305
  826    HA   PHE  14           HA       PHE  14 -10.469  -5.202   4.291
  827   1HB   PHE  14          1HB       PHE  14  -8.062  -5.601   3.771
  828   2HB   PHE  14          2HB       PHE  14  -8.269  -7.295   4.222
  829    HD1  PHE  14           HD1      PHE  14  -9.097  -4.697   1.744
  830    HD2  PHE  14           HD2      PHE  14  -9.591  -8.823   2.840
  831    HE1  PHE  14           HE1      PHE  14  -9.971  -5.196  -0.523
  832    HE2  PHE  14           HE2      PHE  14 -10.464  -9.321   0.568
  833    HZ   PHE  14           HZ       PHE  14 -10.653  -7.506  -1.110
  834    H    HIS  15           H        HIS  15  -9.835  -7.917   6.423
  835    HA   HIS  15           HA       HIS  15 -11.749  -9.688   5.103
  836   1HB   HIS  15          1HB       HIS  15  -9.741 -10.511   6.363
  837   2HB   HIS  15          2HB       HIS  15 -10.498  -9.945   7.851
  838    HD1  HIS  15           HD1      HIS  15 -11.260 -12.038   8.993
  839    HD2  HIS  15           HD2      HIS  15 -12.246 -12.036   4.943
  840    HE1  HIS  15           HE1      HIS  15 -12.671 -14.103   8.599
  841    H    GLN  16           H        GLN  16 -11.758  -7.465   7.841
  842    HA   GLN  16           HA       GLN  16 -14.092  -8.318   9.157
  843   1HB   GLN  16          1HB       GLN  16 -12.583  -6.508   9.980
  844   2HB   GLN  16          2HB       GLN  16 -13.217  -5.444   8.724
  845   1HG   GLN  16          1HG       GLN  16 -15.413  -5.477   9.673
  846   2HG   GLN  16          2HG       GLN  16 -14.995  -6.804  10.758
  847   1HE2  GLN  16          2HE2      GLN  16 -12.618  -4.280  10.255
  848   2HE2  GLN  16          1HE2      GLN  16 -12.804  -3.533  11.768
  849    H    TYR  17           H        TYR  17 -13.840  -6.047   6.398
  850    HA   TYR  17           HA       TYR  17 -16.700  -5.692   6.210
  851   1HB   TYR  17          1HB       TYR  17 -14.387  -5.169   4.335
  852   2HB   TYR  17          2HB       TYR  17 -16.053  -4.933   3.808
  853    HD1  TYR  17           HD1      TYR  17 -13.883  -4.128   6.771
  854    HD2  TYR  17           HD2      TYR  17 -16.957  -2.790   4.082
  855    HE1  TYR  17           HE1      TYR  17 -13.911  -1.919   7.899
  856    HE2  TYR  17           HE2      TYR  17 -16.983  -0.582   5.212
  857    HH   TYR  17           HH       TYR  17 -14.889   0.712   6.763
  858    H    SER  18           H        SER  18 -14.363  -7.678   4.380
  859    HA   SER  18           HA       SER  18 -16.636  -9.210   3.202
  860   1HB   SER  18          1HB       SER  18 -15.127  -9.934   1.541
  861   2HB   SER  18          2HB       SER  18 -14.660  -8.260   1.827
  862    HG   SER  18           HG       SER  18 -13.458 -10.062   3.509
  863    H    GLY  19           H        GLY  19 -16.627  -9.917   5.770
  864   1HA   GLY  19          1HA       GLY  19 -15.074 -12.482   5.865
  865   2HA   GLY  19          2HA       GLY  19 -15.408 -11.539   7.323
  866    H    ARG  20           H        ARG  20 -18.123 -10.869   5.994
  867    HA   ARG  20           HA       ARG  20 -19.653 -12.928   7.357
  868   1HB   ARG  20          1HB       ARG  20 -21.557 -11.862   5.878
  869   2HB   ARG  20          2HB       ARG  20 -20.847 -10.900   7.172
  870   1HG   ARG  20          1HG       ARG  20 -19.433  -9.715   5.636
  871   2HG   ARG  20          2HG       ARG  20 -19.841 -10.814   4.317
  872   1HD   ARG  20          1HD       ARG  20 -21.091  -8.687   4.134
  873   2HD   ARG  20          2HD       ARG  20 -22.182 -10.049   4.395
  874    HE   ARG  20           HE       ARG  20 -21.432  -8.854   6.910
  875   1HH1  ARG  20          1HH1      ARG  20 -24.184  -9.744   5.726
  876   2HH1  ARG  20          2HH1      ARG  20 -25.037  -8.239   5.809
  877   1HH2  ARG  20          1HH2      ARG  20 -22.186  -6.342   6.327
  878   2HH2  ARG  20          2HH2      ARG  20 -23.908  -6.317   6.148
  879    H    GLU  21           H        GLU  21 -18.417 -12.652   4.085
  880    HA   GLU  21           HA       GLU  21 -19.247 -15.469   3.774
  881   1HB   GLU  21          1HB       GLU  21 -20.071 -13.242   1.882
  882   2HB   GLU  21          2HB       GLU  21 -19.967 -14.915   1.340
  883   1HG   GLU  21          1HG       GLU  21 -22.230 -14.669   1.963
  884   2HG   GLU  21          2HG       GLU  21 -21.505 -15.459   3.360
  885    H    GLY  22           H        GLY  22 -17.572 -12.703   2.224
  886   1HA   GLY  22          1HA       GLY  22 -15.611 -12.697   0.919
  887   2HA   GLY  22          2HA       GLY  22 -15.009 -13.721   2.219
  888    H    ASP  23           H        ASP  23 -17.677 -15.000   0.459
  889    HA   ASP  23           HA       ASP  23 -16.402 -17.375  -0.300
  890   1HB   ASP  23          1HB       ASP  23 -18.622 -15.917  -1.771
  891   2HB   ASP  23          2HB       ASP  23 -18.175 -17.603  -2.038
  892    H    LYS  24           H        LYS  24 -16.801 -14.413  -2.271
  893    HA   LYS  24           HA       LYS  24 -14.879 -15.479  -4.256
  894   1HB   LYS  24          1HB       LYS  24 -16.164 -12.736  -4.256
  895   2HB   LYS  24          2HB       LYS  24 -15.504 -13.628  -5.628
  896   1HG   LYS  24          1HG       LYS  24 -17.275 -15.361  -5.310
  897   2HG   LYS  24          2HG       LYS  24 -17.956 -14.386  -4.011
  898   1HD   LYS  24          1HD       LYS  24 -19.261 -13.658  -5.797
  899   2HD   LYS  24          2HD       LYS  24 -17.956 -12.475  -5.863
  900   1HE   LYS  24          1HE       LYS  24 -18.319 -13.307  -8.106
  901   2HE   LYS  24          2HE       LYS  24 -16.792 -13.974  -7.531
  902   1HZ   LYS  24          1HZ       LYS  24 -17.974 -16.002  -6.905
  903   2HZ   LYS  24          2HZ       LYS  24 -19.419 -15.359  -7.516
  904   3HZ   LYS  24          3HZ       LYS  24 -18.124 -15.682  -8.567
  905    H    HIS  25           H        HIS  25 -12.816 -14.540  -4.574
  906    HA   HIS  25           HA       HIS  25 -11.819 -12.854  -2.316
  907   1HB   HIS  25          1HB       HIS  25 -10.394 -14.504  -4.430
  908   2HB   HIS  25          2HB       HIS  25  -9.560 -13.474  -3.266
  909    HD1  HIS  25           HD1      HIS  25 -10.279 -16.867  -3.647
  910    HD2  HIS  25           HD2      HIS  25 -10.836 -14.234  -0.463
  911    HE1  HIS  25           HE1      HIS  25 -10.490 -18.294  -1.565
  912    H    LYS  26           H        LYS  26 -13.489 -11.695  -4.295
  913    HA   LYS  26           HA       LYS  26 -11.581  -9.773  -5.551
  914   1HB   LYS  26          1HB       LYS  26 -14.080 -10.898  -6.849
  915   2HB   LYS  26          2HB       LYS  26 -13.022  -9.669  -7.542
  916   1HG   LYS  26          1HG       LYS  26 -11.124 -11.363  -7.294
  917   2HG   LYS  26          2HG       LYS  26 -12.373 -12.566  -6.972
  918   1HD   LYS  26          1HD       LYS  26 -13.422 -12.106  -9.132
  919   2HD   LYS  26          2HD       LYS  26 -12.255 -10.823  -9.451
  920   1HE   LYS  26          1HE       LYS  26 -10.468 -12.344  -9.696
  921   2HE   LYS  26          2HE       LYS  26 -11.339 -13.642  -8.880
  922   1HZ   LYS  26          1HZ       LYS  26 -12.479 -12.515 -11.333
  923   2HZ   LYS  26          2HZ       LYS  26 -11.155 -13.571 -11.470
  924   3HZ   LYS  26          3HZ       LYS  26 -12.586 -14.092 -10.717
  925    H    LEU  27           H        LEU  27 -12.488  -7.605  -5.761
  926    HA   LEU  27           HA       LEU  27 -14.971  -7.143  -4.129
  927   1HB   LEU  27          1HB       LEU  27 -12.593  -6.455  -3.185
  928   2HB   LEU  27          2HB       LEU  27 -12.751  -5.109  -4.308
  929    HG   LEU  27           HG       LEU  27 -15.144  -4.837  -3.213
  930   1HD1  LEU  27          1HD1      LEU  27 -13.606  -6.388  -1.103
  931   2HD1  LEU  27          2HD1      LEU  27 -15.057  -5.445  -0.771
  932   3HD1  LEU  27          3HD1      LEU  27 -15.142  -6.842  -1.840
  933   1HD2  LEU  27          1HD2      LEU  27 -12.575  -4.099  -1.774
  934   2HD2  LEU  27          2HD2      LEU  27 -13.362  -3.165  -3.045
  935   3HD2  LEU  27          3HD2      LEU  27 -14.147  -3.356  -1.477
  936    H    LYS  28           H        LYS  28 -16.451  -5.681  -5.011
  937    HA   LYS  28           HA       LYS  28 -15.963  -4.961  -7.830
  938   1HB   LYS  28          1HB       LYS  28 -18.434  -4.631  -6.096
  939   2HB   LYS  28          2HB       LYS  28 -18.358  -4.308  -7.829
  940   1HG   LYS  28          1HG       LYS  28 -17.557  -6.705  -8.123
  941   2HG   LYS  28          2HG       LYS  28 -17.975  -6.969  -6.433
  942   1HD   LYS  28          1HD       LYS  28 -19.971  -5.864  -8.423
  943   2HD   LYS  28          2HD       LYS  28 -19.761  -7.594  -8.172
  944   1HE   LYS  28          1HE       LYS  28 -20.568  -5.550  -6.082
  945   2HE   LYS  28          2HE       LYS  28 -21.579  -6.823  -6.760
  946   1HZ   LYS  28          1HZ       LYS  28 -19.964  -8.447  -5.863
  947   2HZ   LYS  28          2HZ       LYS  28 -19.161  -7.172  -5.078
  948   3HZ   LYS  28          3HZ       LYS  28 -20.761  -7.549  -4.660
  949    H    LYS  29           H        LYS  29 -16.044  -2.772  -8.593
  950    HA   LYS  29           HA       LYS  29 -14.787  -0.802  -7.014
  951   1HB   LYS  29          1HB       LYS  29 -15.321   0.736  -8.786
  952   2HB   LYS  29          2HB       LYS  29 -15.037  -0.836  -9.531
  953   1HG   LYS  29          1HG       LYS  29 -17.595  -1.188  -9.308
  954   2HG   LYS  29          2HG       LYS  29 -17.672   0.552  -9.033
  955   1HD   LYS  29          1HD       LYS  29 -16.248   0.710 -11.223
  956   2HD   LYS  29          2HD       LYS  29 -16.806  -0.939 -11.502
  957   1HE   LYS  29          1HE       LYS  29 -18.489   1.553 -11.201
  958   2HE   LYS  29          2HE       LYS  29 -18.389   0.477 -12.595
  959   1HZ   LYS  29          1HZ       LYS  29 -19.411  -0.307  -9.919
  960   2HZ   LYS  29          2HZ       LYS  29 -20.388   0.105 -11.243
  961   3HZ   LYS  29          3HZ       LYS  29 -19.396  -1.272 -11.317
  962    H    SER  30           H        SER  30 -18.250  -1.270  -7.654
  963    HA   SER  30           HA       SER  30 -19.253   1.048  -6.423
  964   1HB   SER  30          1HB       SER  30 -21.355  -0.103  -6.269
  965   2HB   SER  30          2HB       SER  30 -20.559  -0.684  -7.729
  966    HG   SER  30           HG       SER  30 -21.498  -2.208  -5.978
  967    H    GLU  31           H        GLU  31 -18.294  -2.021  -4.928
  968    HA   GLU  31           HA       GLU  31 -19.207  -1.079  -2.311
  969   1HB   GLU  31          1HB       GLU  31 -17.528  -3.520  -3.010
  970   2HB   GLU  31          2HB       GLU  31 -18.239  -3.195  -1.429
  971   1HG   GLU  31          1HG       GLU  31 -20.496  -3.198  -2.456
  972   2HG   GLU  31          2HG       GLU  31 -19.772  -3.578  -4.018
  973    H    LEU  32           H        LEU  32 -16.228  -1.267  -4.139
  974    HA   LEU  32           HA       LEU  32 -14.408  -0.670  -2.004
  975   1HB   LEU  32          1HB       LEU  32 -13.993  -1.348  -4.554
  976   2HB   LEU  32          2HB       LEU  32 -13.953   0.397  -4.791
  977    HG   LEU  32           HG       LEU  32 -12.236  -1.131  -2.807
  978   1HD1  LEU  32          1HD1      LEU  32 -11.631  -1.600  -5.154
  979   2HD1  LEU  32          2HD1      LEU  32 -11.534   0.132  -5.475
  980   3HD1  LEU  32          3HD1      LEU  32 -10.392  -0.624  -4.364
  981   1HD2  LEU  32          1HD2      LEU  32 -12.542   1.785  -3.518
  982   2HD2  LEU  32          2HD2      LEU  32 -12.419   1.037  -1.926
  983   3HD2  LEU  32          3HD2      LEU  32 -10.989   1.179  -2.942
  984    H    LYS  33           H        LYS  33 -16.185   1.487  -4.283
  985    HA   LYS  33           HA       LYS  33 -15.141   3.902  -3.359
  986   1HB   LYS  33          1HB       LYS  33 -16.782   3.640  -5.250
  987   2HB   LYS  33          2HB       LYS  33 -18.057   3.427  -4.050
  988   1HG   LYS  33          1HG       LYS  33 -17.485   5.650  -3.087
  989   2HG   LYS  33          2HG       LYS  33 -16.288   5.869  -4.364
  990   1HD   LYS  33          1HD       LYS  33 -17.950   5.918  -6.064
  991   2HD   LYS  33          2HD       LYS  33 -19.184   5.269  -4.984
  992   1HE   LYS  33          1HE       LYS  33 -19.337   7.769  -5.420
  993   2HE   LYS  33          2HE       LYS  33 -19.276   7.302  -3.720
  994   1HZ   LYS  33          1HZ       LYS  33 -16.727   7.781  -5.047
  995   2HZ   LYS  33          2HZ       LYS  33 -17.696   9.144  -4.748
  996   3HZ   LYS  33          3HZ       LYS  33 -17.211   8.144  -3.463
  997    H    GLU  34           H        GLU  34 -18.132   2.321  -2.199
  998    HA   GLU  34           HA       GLU  34 -18.687   3.988  -0.021
  999   1HB   GLU  34          1HB       GLU  34 -18.970   0.973  -0.210
 1000   2HB   GLU  34          2HB       GLU  34 -19.683   1.948   1.076
 1001   1HG   GLU  34          1HG       GLU  34 -21.006   3.199  -0.531
 1002   2HG   GLU  34          2HG       GLU  34 -20.209   2.384  -1.877
 1003    H    LEU  35           H        LEU  35 -16.267   1.400  -0.232
 1004    HA   LEU  35           HA       LEU  35 -15.539   1.486   2.566
 1005   1HB   LEU  35          1HB       LEU  35 -14.976  -0.428   1.067
 1006   2HB   LEU  35          2HB       LEU  35 -13.865   0.615   0.187
 1007    HG   LEU  35           HG       LEU  35 -12.573   0.980   2.274
 1008   1HD1  LEU  35          1HD1      LEU  35 -14.770  -0.743   3.397
 1009   2HD1  LEU  35          2HD1      LEU  35 -13.156  -0.858   4.097
 1010   3HD1  LEU  35          3HD1      LEU  35 -14.004   0.685   4.093
 1011   1HD2  LEU  35          1HD2      LEU  35 -13.046  -1.904   1.461
 1012   2HD2  LEU  35          2HD2      LEU  35 -11.876  -0.789   0.755
 1013   3HD2  LEU  35          3HD2      LEU  35 -11.667  -1.353   2.413
 1014    H    ILE  36           H        ILE  36 -14.344   3.242  -0.306
 1015    HA   ILE  36           HA       ILE  36 -12.128   4.543   0.941
 1016    HB   ILE  36           HB       ILE  36 -13.997   5.382  -1.284
 1017   1HG1  ILE  36          1HG1      ILE  36 -11.102   4.467  -1.288
 1018   2HG1  ILE  36          2HG1      ILE  36 -12.470   3.399  -1.594
 1019   1HG2  ILE  36          1HG2      ILE  36 -11.571   6.753  -0.104
 1020   2HG2  ILE  36          2HG2      ILE  36 -12.066   7.034  -1.772
 1021   3HG2  ILE  36          3HG2      ILE  36 -13.152   7.447  -0.448
 1022   1HD1  ILE  36          1HD1      ILE  36 -13.130   5.099  -3.435
 1023   2HD1  ILE  36          2HD1      ILE  36 -11.484   5.711  -3.263
 1024   3HD1  ILE  36          3HD1      ILE  36 -11.757   4.039  -3.753
 1025    H    ASN  37           H        ASN  37 -15.575   5.415   0.748
 1026    HA   ASN  37           HA       ASN  37 -15.416   7.958   1.949
 1027   1HB   ASN  37          1HB       ASN  37 -17.657   5.929   2.123
 1028   2HB   ASN  37          2HB       ASN  37 -17.807   7.648   2.490
 1029   1HD2  ASN  37          2HD2      ASN  37 -16.565   8.965   0.476
 1030   2HD2  ASN  37          1HD2      ASN  37 -17.187   8.532  -1.043
 1031    H    ASN  38           H        ASN  38 -15.829   4.765   3.496
 1032    HA   ASN  38           HA       ASN  38 -15.723   6.051   6.185
 1033   1HB   ASN  38          1HB       ASN  38 -16.302   3.186   5.396
 1034   2HB   ASN  38          2HB       ASN  38 -16.454   3.868   7.016
 1035   1HD2  ASN  38          2HD2      ASN  38 -18.749   3.723   7.233
 1036   2HD2  ASN  38          1HD2      ASN  38 -19.829   4.558   6.224
 1037    H    GLU  39           H        GLU  39 -13.442   4.933   4.058
 1038    HA   GLU  39           HA       GLU  39 -11.749   3.747   6.251
 1039   1HB   GLU  39          1HB       GLU  39 -12.300   2.292   4.249
 1040   2HB   GLU  39          2HB       GLU  39 -11.357   3.415   3.271
 1041   1HG   GLU  39          1HG       GLU  39  -9.832   1.692   3.871
 1042   2HG   GLU  39          2HG       GLU  39  -9.453   3.028   4.957
 1043    H    LEU  40           H        LEU  40 -11.879   6.181   3.697
 1044    HA   LEU  40           HA       LEU  40  -9.222   7.227   4.652
 1045   1HB   LEU  40          1HB       LEU  40 -10.439   7.539   1.892
 1046   2HB   LEU  40          2HB       LEU  40  -8.849   8.098   2.410
 1047    HG   LEU  40           HG       LEU  40  -9.756   5.201   2.327
 1048   1HD1  LEU  40          1HD1      LEU  40  -8.029   6.889   0.509
 1049   2HD1  LEU  40          2HD1      LEU  40  -7.891   5.131   0.548
 1050   3HD1  LEU  40          3HD1      LEU  40  -9.413   5.885   0.080
 1051   1HD2  LEU  40          1HD2      LEU  40  -7.238   6.574   3.272
 1052   2HD2  LEU  40          2HD2      LEU  40  -8.144   5.270   4.039
 1053   3HD2  LEU  40          3HD2      LEU  40  -7.156   4.936   2.622
 1054    H    SER  41           H        SER  41 -11.656   7.915   5.915
 1055    HA   SER  41           HA       SER  41 -12.714  10.393   4.843
 1056   1HB   SER  41          1HB       SER  41 -13.899  10.566   6.952
 1057   2HB   SER  41          2HB       SER  41 -13.954   8.888   6.421
 1058    HG   SER  41           HG       SER  41 -11.734   9.229   7.823
 1059    H    HIS  42           H        HIS  42 -10.115   9.572   7.108
 1060    HA   HIS  42           HA       HIS  42  -9.761  12.225   8.147
 1061   1HB   HIS  42          1HB       HIS  42  -8.806  10.040   9.079
 1062   2HB   HIS  42          2HB       HIS  42  -7.573  10.162   7.824
 1063    HD1  HIS  42           HD1      HIS  42  -5.504  11.180   8.752
 1064    HD2  HIS  42           HD2      HIS  42  -8.920  12.879  10.431
 1065    HE1  HIS  42           HE1      HIS  42  -4.701  12.969  10.354
 1066    H    PHE  43           H        PHE  43  -8.029  10.472   5.542
 1067    HA   PHE  43           HA       PHE  43  -6.398  12.720   4.814
 1068   1HB   PHE  43          1HB       PHE  43  -7.165  10.122   3.503
 1069   2HB   PHE  43          2HB       PHE  43  -6.368  11.354   2.527
 1070    HD1  PHE  43           HD1      PHE  43  -6.017   9.959   6.007
 1071    HD2  PHE  43           HD2      PHE  43  -4.049  11.125   2.369
 1072    HE1  PHE  43           HE1      PHE  43  -3.830   9.312   6.981
 1073    HE2  PHE  43           HE2      PHE  43  -1.865  10.477   3.344
 1074    HZ   PHE  43           HZ       PHE  43  -1.754   9.572   5.649
 1075    H    LEU  44           H        LEU  44  -9.664  11.757   3.957
 1076    HA   LEU  44           HA       LEU  44 -10.087  13.205   1.613
 1077   1HB   LEU  44          1HB       LEU  44 -11.706  11.797   3.263
 1078   2HB   LEU  44          2HB       LEU  44 -12.221  13.418   3.707
 1079    HG   LEU  44           HG       LEU  44 -13.647  12.615   1.918
 1080   1HD1  LEU  44          1HD1      LEU  44 -12.736  15.023   1.926
 1081   2HD1  LEU  44          2HD1      LEU  44 -11.721  14.510   0.577
 1082   3HD1  LEU  44          3HD1      LEU  44 -13.475  14.444   0.434
 1083   1HD2  LEU  44          1HD2      LEU  44 -11.585  11.094   1.046
 1084   2HD2  LEU  44          2HD2      LEU  44 -12.941  11.532   0.012
 1085   3HD2  LEU  44          3HD2      LEU  44 -11.431  12.432  -0.092
 1086    H    GLU  45           H        GLU  45  -9.565  14.431   4.840
 1087    HA   GLU  45           HA       GLU  45 -10.472  17.137   4.161
 1088   1HB   GLU  45          1HB       GLU  45 -10.549  16.105   6.497
 1089   2HB   GLU  45          2HB       GLU  45  -8.800  16.336   6.547
 1090   1HG   GLU  45          1HG       GLU  45  -9.259  18.781   5.922
 1091   2HG   GLU  45          2HG       GLU  45 -10.949  18.449   6.305
 1092    H    GLU  46           H        GLU  46  -7.395  15.418   4.489
 1093    HA   GLU  46           HA       GLU  46  -5.867  17.868   3.862
 1094   1HB   GLU  46          1HB       GLU  46  -5.051  15.004   4.411
 1095   2HB   GLU  46          2HB       GLU  46  -3.902  16.280   4.006
 1096   1HG   GLU  46          1HG       GLU  46  -4.740  17.606   5.943
 1097   2HG   GLU  46          2HG       GLU  46  -5.796  16.261   6.374
 1098    H    ILE  47           H        ILE  47  -7.406  17.597   1.729
 1099    HA   ILE  47           HA       ILE  47  -5.747  16.203  -0.359
 1100    HB   ILE  47           HB       ILE  47  -8.677  16.967  -0.520
 1101   1HG1  ILE  47          1HG1      ILE  47  -8.445  15.242   1.161
 1102   2HG1  ILE  47          2HG1      ILE  47  -9.076  14.497  -0.304
 1103   1HG2  ILE  47          1HG2      ILE  47  -7.488  16.814  -2.679
 1104   2HG2  ILE  47          2HG2      ILE  47  -6.946  15.188  -2.262
 1105   3HG2  ILE  47          3HG2      ILE  47  -8.663  15.511  -2.502
 1106   1HD1  ILE  47          1HD1      ILE  47  -6.535  14.035  -0.827
 1107   2HD1  ILE  47          2HD1      ILE  47  -6.336  14.270   0.908
 1108   3HD1  ILE  47          3HD1      ILE  47  -7.394  12.997   0.308
 1109    H    LYS  48           H        LYS  48  -4.465  17.798  -1.227
 1110    HA   LYS  48           HA       LYS  48  -5.549  20.538  -1.511
 1111   1HB   LYS  48          1HB       LYS  48  -2.824  19.533  -2.373
 1112   2HB   LYS  48          2HB       LYS  48  -3.306  21.199  -2.055
 1113   1HG   LYS  48          1HG       LYS  48  -3.071  18.956  -0.028
 1114   2HG   LYS  48          2HG       LYS  48  -2.053  20.391  -0.143
 1115   1HD   LYS  48          1HD       LYS  48  -4.265  21.726   0.153
 1116   2HD   LYS  48          2HD       LYS  48  -4.938  20.198   0.722
 1117   1HE   LYS  48          1HE       LYS  48  -3.157  20.050   2.431
 1118   2HE   LYS  48          2HE       LYS  48  -2.499  21.588   1.871
 1119   1HZ   LYS  48          1HZ       LYS  48  -5.181  22.036   2.291
 1120   2HZ   LYS  48          2HZ       LYS  48  -4.680  21.105   3.621
 1121   3HZ   LYS  48          3HZ       LYS  48  -3.894  22.565   3.266
 1122    H    GLU  49           H        GLU  49  -4.385  17.864  -3.566
 1123    HA   GLU  49           HA       GLU  49  -5.106  19.371  -6.007
 1124   1HB   GLU  49          1HB       GLU  49  -4.171  16.498  -5.852
 1125   2HB   GLU  49          2HB       GLU  49  -4.054  17.608  -7.219
 1126   1HG   GLU  49          1HG       GLU  49  -2.588  17.872  -4.576
 1127   2HG   GLU  49          2HG       GLU  49  -1.872  17.413  -6.121
 1128    H    GLN  50           H        GLN  50  -7.448  19.295  -4.989
 1129    HA   GLN  50           HA       GLN  50  -9.022  17.042  -4.763
 1130   1HB   GLN  50          1HB       GLN  50  -9.939  19.242  -4.353
 1131   2HB   GLN  50          2HB       GLN  50  -9.729  19.696  -6.042
 1132   1HG   GLN  50          1HG       GLN  50 -12.091  19.065  -5.444
 1133   2HG   GLN  50          2HG       GLN  50 -11.411  18.096  -6.748
 1134   1HE2  GLN  50          2HE2      GLN  50 -11.752  15.887  -6.480
 1135   2HE2  GLN  50          1HE2      GLN  50 -11.947  15.102  -4.988
 1136    H    GLU  51           H        GLU  51  -7.570  18.281  -7.671
 1137    HA   GLU  51           HA       GLU  51  -9.360  16.904  -9.502
 1138   1HB   GLU  51          1HB       GLU  51  -6.635  18.180  -9.850
 1139   2HB   GLU  51          2HB       GLU  51  -7.467  17.362 -11.173
 1140   1HG   GLU  51          1HG       GLU  51  -8.746  19.575  -9.553
 1141   2HG   GLU  51          2HG       GLU  51  -7.846  19.876 -11.040
 1142    H    VAL  52           H        VAL  52  -6.581  15.901  -7.658
 1143    HA   VAL  52           HA       VAL  52  -6.019  13.560  -9.340
 1144    HB   VAL  52           HB       VAL  52  -5.288  14.231  -6.469
 1145   1HG1  VAL  52          1HG1      VAL  52  -4.535  11.907  -8.259
 1146   2HG1  VAL  52          2HG1      VAL  52  -3.605  12.352  -6.828
 1147   3HG1  VAL  52          3HG1      VAL  52  -5.283  11.836  -6.664
 1148   1HG2  VAL  52          1HG2      VAL  52  -4.304  15.599  -8.395
 1149   2HG2  VAL  52          2HG2      VAL  52  -3.139  14.806  -7.335
 1150   3HG2  VAL  52          3HG2      VAL  52  -3.511  14.112  -8.913
 1151    H    VAL  53           H        VAL  53  -7.736  14.133  -6.230
 1152    HA   VAL  53           HA       VAL  53  -8.613  11.426  -5.958
 1153    HB   VAL  53           HB       VAL  53  -9.836  14.018  -4.962
 1154   1HG1  VAL  53          1HG1      VAL  53 -10.474  11.119  -4.375
 1155   2HG1  VAL  53          2HG1      VAL  53 -10.921  12.428  -3.280
 1156   3HG1  VAL  53          3HG1      VAL  53 -11.579  12.383  -4.916
 1157   1HG2  VAL  53          1HG2      VAL  53  -7.966  11.962  -3.753
 1158   2HG2  VAL  53          2HG2      VAL  53  -7.642  13.673  -4.031
 1159   3HG2  VAL  53          3HG2      VAL  53  -8.802  13.185  -2.795
 1160    H    ASP  54           H        ASP  54  -9.914  14.203  -7.707
 1161    HA   ASP  54           HA       ASP  54 -12.482  13.177  -8.304
 1162   1HB   ASP  54          1HB       ASP  54 -10.642  14.988  -9.882
 1163   2HB   ASP  54          2HB       ASP  54 -12.291  14.624 -10.390
 1164    H    LYS  55           H        LYS  55  -9.373  12.727 -10.009
 1165    HA   LYS  55           HA       LYS  55 -10.538  11.102 -12.094
 1166   1HB   LYS  55          1HB       LYS  55  -7.682  11.408 -11.125
 1167   2HB   LYS  55          2HB       LYS  55  -8.130  10.428 -12.520
 1168   1HG   LYS  55          1HG       LYS  55  -9.232  12.472 -13.505
 1169   2HG   LYS  55          2HG       LYS  55  -8.547  13.414 -12.184
 1170   1HD   LYS  55          1HD       LYS  55  -6.742  11.683 -13.878
 1171   2HD   LYS  55          2HD       LYS  55  -7.251  13.262 -14.469
 1172   1HE   LYS  55          1HE       LYS  55  -6.003  12.884 -11.737
 1173   2HE   LYS  55          2HE       LYS  55  -5.051  13.224 -13.181
 1174   1HZ   LYS  55          1HZ       LYS  55  -7.040  15.057 -13.298
 1175   2HZ   LYS  55          2HZ       LYS  55  -6.718  14.976 -11.635
 1176   3HZ   LYS  55          3HZ       LYS  55  -5.467  15.347 -12.723
 1177    H    VAL  56           H        VAL  56  -9.423  10.391  -8.849
 1178    HA   VAL  56           HA       VAL  56  -9.115   7.533  -9.211
 1179    HB   VAL  56           HB       VAL  56  -9.861   9.170  -6.768
 1180   1HG1  VAL  56          1HG1      VAL  56  -9.041   6.278  -7.135
 1181   2HG1  VAL  56          2HG1      VAL  56  -8.959   7.107  -5.581
 1182   3HG1  VAL  56          3HG1      VAL  56 -10.514   6.893  -6.384
 1183   1HG2  VAL  56          1HG2      VAL  56  -7.609   9.588  -7.944
 1184   2HG2  VAL  56          2HG2      VAL  56  -7.536   9.158  -6.236
 1185   3HG2  VAL  56          3HG2      VAL  56  -7.181   7.945  -7.465
 1186    H    MET  57           H        MET  57 -11.786   9.459  -7.785
 1187    HA   MET  57           HA       MET  57 -13.658   7.375  -7.608
 1188   1HB   MET  57          1HB       MET  57 -13.901  10.353  -7.997
 1189   2HB   MET  57          2HB       MET  57 -15.353   9.352  -8.024
 1190   1HG   MET  57          1HG       MET  57 -14.809  10.274  -5.749
 1191   2HG   MET  57          2HG       MET  57 -14.891   8.513  -5.797
 1192   1HE   MET  57          1HE       MET  57 -13.730   8.601  -3.495
 1193   2HE   MET  57          2HE       MET  57 -12.127   9.258  -3.175
 1194   3HE   MET  57          3HE       MET  57 -13.463  10.349  -3.533
 1195    H    GLU  58           H        GLU  58 -12.537   9.091 -10.443
 1196    HA   GLU  58           HA       GLU  58 -14.723   8.004 -12.120
 1197   1HB   GLU  58          1HB       GLU  58 -13.698  10.329 -12.484
 1198   2HB   GLU  58          2HB       GLU  58 -12.257   9.493 -13.066
 1199   1HG   GLU  58          1HG       GLU  58 -13.844   8.234 -14.661
 1200   2HG   GLU  58          2HG       GLU  58 -15.039   9.464 -14.246
 1201    H    THR  59           H        THR  59 -11.267   7.387 -11.555
 1202    HA   THR  59           HA       THR  59 -11.106   5.467 -13.720
 1203    HB   THR  59           HB       THR  59  -9.402   5.285 -11.231
 1204    HG1  THR  59           HG1      THR  59  -8.566   7.161 -11.608
 1205   1HG2  THR  59          1HG2      THR  59  -9.173   3.676 -13.161
 1206   2HG2  THR  59          2HG2      THR  59  -8.706   5.044 -14.169
 1207   3HG2  THR  59          3HG2      THR  59  -7.702   4.578 -12.798
 1208    H    LEU  60           H        LEU  60 -11.690   5.080 -10.186
 1209    HA   LEU  60           HA       LEU  60 -12.086   2.234 -10.290
 1210   1HB   LEU  60          1HB       LEU  60 -13.046   4.466  -8.505
 1211   2HB   LEU  60          2HB       LEU  60 -13.770   2.866  -8.345
 1212    HG   LEU  60           HG       LEU  60 -11.465   1.910  -8.079
 1213   1HD1  LEU  60          1HD1      LEU  60 -10.756   4.848  -8.169
 1214   2HD1  LEU  60          2HD1      LEU  60  -9.700   3.644  -7.433
 1215   3HD1  LEU  60          3HD1      LEU  60 -10.091   3.542  -9.149
 1216   1HD2  LEU  60          1HD2      LEU  60 -12.973   2.617  -6.157
 1217   2HD2  LEU  60          2HD2      LEU  60 -11.251   2.553  -5.778
 1218   3HD2  LEU  60          3HD2      LEU  60 -12.031   4.107  -6.076
 1219    H    ASP  61           H        ASP  61 -14.512   4.879 -10.493
 1220    HA   ASP  61           HA       ASP  61 -16.744   3.299 -11.093
 1221   1HB   ASP  61          1HB       ASP  61 -15.969   6.018 -12.187
 1222   2HB   ASP  61          2HB       ASP  61 -17.559   5.291 -12.416
 1223    H    GLU  62           H        GLU  62 -13.962   4.022 -13.068
 1224    HA   GLU  62           HA       GLU  62 -15.253   2.825 -15.477
 1225   1HB   GLU  62          1HB       GLU  62 -12.643   4.224 -15.008
 1226   2HB   GLU  62          2HB       GLU  62 -13.071   3.486 -16.544
 1227   1HG   GLU  62          1HG       GLU  62 -14.854   5.532 -15.211
 1228   2HG   GLU  62          2HG       GLU  62 -13.558   6.009 -16.308
 1229    H    ASP  63           H        ASP  63 -14.761   1.228 -13.313
 1230    HA   ASP  63           HA       ASP  63 -12.472  -0.317 -13.037
 1231   1HB   ASP  63          1HB       ASP  63 -14.511  -0.760 -11.792
 1232   2HB   ASP  63          2HB       ASP  63 -15.322  -1.298 -13.263
 1233    H    GLY  64           H        GLY  64 -14.890  -0.475 -15.618
 1234   1HA   GLY  64          1HA       GLY  64 -14.905  -1.589 -17.666
 1235   2HA   GLY  64          2HA       GLY  64 -13.189  -1.177 -17.683
 1236    H    ASP  65           H        ASP  65 -13.429  -3.110 -15.018
 1237    HA   ASP  65           HA       ASP  65 -12.807  -5.558 -16.618
 1238   1HB   ASP  65          1HB       ASP  65 -11.049  -4.514 -15.104
 1239   2HB   ASP  65          2HB       ASP  65 -12.037  -5.054 -13.745
 1240    H    GLY  66           H        GLY  66 -15.339  -4.408 -14.513
 1241   1HA   GLY  66          1HA       GLY  66 -17.226  -5.610 -13.834
 1242   2HA   GLY  66          2HA       GLY  66 -16.460  -7.073 -14.447
 1243    H    GLU  67           H        GLU  67 -13.995  -6.581 -12.789
 1244    HA   GLU  67           HA       GLU  67 -15.035  -6.741 -10.020
 1245   1HB   GLU  67          1HB       GLU  67 -13.549  -9.025 -11.362
 1246   2HB   GLU  67          2HB       GLU  67 -13.796  -8.902  -9.624
 1247   1HG   GLU  67          1HG       GLU  67 -15.600 -10.249 -10.254
 1248   2HG   GLU  67          2HG       GLU  67 -16.338  -8.651 -10.262
 1249    H    CYS  68           H        CYS  68 -13.585  -5.843  -8.594
 1250    HA   CYS  68           HA       CYS  68 -10.834  -5.231  -9.617
 1251   1HB   CYS  68          1HB       CYS  68 -12.343  -3.992  -7.295
 1252   2HB   CYS  68          2HB       CYS  68 -10.790  -3.459  -7.937
 1253    HG   CYS  68           HG       CYS  68 -11.932  -2.406  -9.908
 1254    H    ASP  69           H        ASP  69  -9.143  -6.297  -8.691
 1255    HA   ASP  69           HA       ASP  69  -9.668  -8.146  -6.460
 1256   1HB   ASP  69          1HB       ASP  69  -7.059  -7.592  -7.897
 1257   2HB   ASP  69          2HB       ASP  69  -7.441  -8.991  -6.893
 1258    H    PHE  70           H        PHE  70  -7.422  -8.200  -4.980
 1259    HA   PHE  70           HA       PHE  70  -7.645  -5.789  -3.356
 1260   1HB   PHE  70          1HB       PHE  70  -7.221  -8.115  -2.434
 1261   2HB   PHE  70          2HB       PHE  70  -5.611  -8.040  -3.142
 1262    HD1  PHE  70           HD1      PHE  70  -4.075  -6.075  -2.442
 1263    HD2  PHE  70           HD2      PHE  70  -7.639  -7.181  -0.311
 1264    HE1  PHE  70           HE1      PHE  70  -3.257  -4.862  -0.441
 1265    HE2  PHE  70           HE2      PHE  70  -6.816  -5.969   1.689
 1266    HZ   PHE  70           HZ       PHE  70  -4.628  -4.808   1.624
 1267    H    GLN  71           H        GLN  71  -5.265  -7.087  -5.642
 1268    HA   GLN  71           HA       GLN  71  -3.159  -5.281  -5.125
 1269   1HB   GLN  71          1HB       GLN  71  -3.135  -7.213  -6.771
 1270   2HB   GLN  71          2HB       GLN  71  -4.029  -6.181  -7.888
 1271   1HG   GLN  71          1HG       GLN  71  -2.186  -4.478  -7.672
 1272   2HG   GLN  71          2HG       GLN  71  -1.272  -5.665  -6.741
 1273   1HE2  GLN  71          2HE2      GLN  71   0.386  -6.066  -8.312
 1274   2HE2  GLN  71          1HE2      GLN  71   0.067  -6.767  -9.824
 1275    H    GLU  72           H        GLU  72  -6.140  -4.849  -6.997
 1276    HA   GLU  72           HA       GLU  72  -5.432  -2.191  -7.935
 1277   1HB   GLU  72          1HB       GLU  72  -8.245  -3.263  -7.651
 1278   2HB   GLU  72          2HB       GLU  72  -7.639  -2.091  -8.821
 1279   1HG   GLU  72          1HG       GLU  72  -6.141  -3.929  -9.726
 1280   2HG   GLU  72          2HG       GLU  72  -7.040  -5.056  -8.709
 1281    H    PHE  73           H        PHE  73  -6.816  -3.464  -5.018
 1282    HA   PHE  73           HA       PHE  73  -7.859  -0.859  -4.072
 1283   1HB   PHE  73          1HB       PHE  73  -8.917  -2.876  -3.183
 1284   2HB   PHE  73          2HB       PHE  73  -7.353  -3.525  -2.695
 1285    HD1  PHE  73           HD1      PHE  73  -9.751  -0.729  -2.088
 1286    HD2  PHE  73           HD2      PHE  73  -6.395  -2.959  -0.597
 1287    HE1  PHE  73           HE1      PHE  73  -9.968   0.408   0.105
 1288    HE2  PHE  73           HE2      PHE  73  -6.614  -1.822   1.596
 1289    HZ   PHE  73           HZ       PHE  73  -8.402  -0.140   1.949
 1290    H    MET  74           H        MET  74  -4.861  -2.713  -3.657
 1291    HA   MET  74           HA       MET  74  -3.833  -0.773  -1.756
 1292   1HB   MET  74          1HB       MET  74  -2.976  -3.217  -2.338
 1293   2HB   MET  74          2HB       MET  74  -2.014  -2.376  -3.551
 1294   1HG   MET  74          1HG       MET  74  -0.595  -2.414  -1.672
 1295   2HG   MET  74          2HG       MET  74  -1.318  -0.809  -1.589
 1296   1HE   MET  74          1HE       MET  74  -1.283  -0.116   0.652
 1297   2HE   MET  74          2HE       MET  74  -3.005  -0.017   0.294
 1298   3HE   MET  74          3HE       MET  74  -2.472  -0.641   1.852
 1299    H    ALA  75           H        ALA  75  -3.192  -1.192  -5.316
 1300    HA   ALA  75           HA       ALA  75  -1.604   1.145  -5.580
 1301   1HB   ALA  75          1HB       ALA  75  -1.880  -0.597  -7.327
 1302   2HB   ALA  75          2HB       ALA  75  -3.538  -0.050  -7.580
 1303   3HB   ALA  75          3HB       ALA  75  -2.189   1.026  -7.944
 1304    H    PHE  76           H        PHE  76  -5.155   0.887  -6.159
 1305    HA   PHE  76           HA       PHE  76  -5.402   3.684  -6.687
 1306   1HB   PHE  76          1HB       PHE  76  -7.352   1.534  -5.895
 1307   2HB   PHE  76          2HB       PHE  76  -7.886   3.212  -5.850
 1308    HD1  PHE  76           HD1      PHE  76  -7.004   4.619  -8.036
 1309    HD2  PHE  76           HD2      PHE  76  -7.806   0.399  -7.898
 1310    HE1  PHE  76           HE1      PHE  76  -7.303   4.591 -10.491
 1311    HE2  PHE  76           HE2      PHE  76  -8.110   0.377 -10.354
 1312    HZ   PHE  76           HZ       PHE  76  -7.858   2.472 -11.651
 1313    H    VAL  77           H        VAL  77  -5.411   1.884  -3.671
 1314    HA   VAL  77           HA       VAL  77  -6.323   4.078  -2.022
 1315    HB   VAL  77           HB       VAL  77  -4.783   1.540  -1.440
 1316   1HG1  VAL  77          1HG1      VAL  77  -5.556   3.785   0.434
 1317   2HG1  VAL  77          2HG1      VAL  77  -5.302   2.136   1.005
 1318   3HG1  VAL  77          3HG1      VAL  77  -3.979   3.019   0.245
 1319   1HG2  VAL  77          1HG2      VAL  77  -7.352   1.710  -2.011
 1320   2HG2  VAL  77          2HG2      VAL  77  -6.830   0.715  -0.655
 1321   3HG2  VAL  77          3HG2      VAL  77  -7.490   2.323  -0.363
 1322    H    SER  78           H        SER  78  -3.164   3.054  -3.224
 1323    HA   SER  78           HA       SER  78  -1.581   4.771  -1.557
 1324   1HB   SER  78          1HB       SER  78  -0.772   2.843  -3.034
 1325   2HB   SER  78          2HB       SER  78  -0.896   3.960  -4.389
 1326    HG   SER  78           HG       SER  78   1.097   4.357  -3.725
 1327    H    MET  79           H        MET  79  -2.917   5.252  -4.862
 1328    HA   MET  79           HA       MET  79  -1.828   7.795  -5.343
 1329   1HB   MET  79          1HB       MET  79  -4.451   6.547  -6.182
 1330   2HB   MET  79          2HB       MET  79  -3.933   8.131  -6.760
 1331   1HG   MET  79          1HG       MET  79  -2.097   5.748  -6.983
 1332   2HG   MET  79          2HG       MET  79  -3.344   6.041  -8.196
 1333   1HE   MET  79          1HE       MET  79  -3.810   8.388  -9.087
 1334   2HE   MET  79          2HE       MET  79  -2.502   9.187  -9.957
 1335   3HE   MET  79          3HE       MET  79  -2.867   7.496 -10.289
 1336    H    VAL  80           H        VAL  80  -5.040   7.083  -3.937
 1337    HA   VAL  80           HA       VAL  80  -5.781   9.753  -3.428
 1338    HB   VAL  80           HB       VAL  80  -6.396   7.289  -1.762
 1339   1HG1  VAL  80          1HG1      VAL  80  -7.559  10.084  -1.775
 1340   2HG1  VAL  80          2HG1      VAL  80  -8.413   8.699  -1.095
 1341   3HG1  VAL  80          3HG1      VAL  80  -6.871   9.208  -0.407
 1342   1HG2  VAL  80          1HG2      VAL  80  -7.923   8.699  -3.974
 1343   2HG2  VAL  80          2HG2      VAL  80  -7.133   7.128  -4.106
 1344   3HG2  VAL  80          3HG2      VAL  80  -8.524   7.330  -3.039
 1345    H    THR  81           H        THR  81  -3.752   7.573  -1.489
 1346    HA   THR  81           HA       THR  81  -3.483   9.371   0.755
 1347    HB   THR  81           HB       THR  81  -1.437   7.317  -0.115
 1348    HG1  THR  81           HG1      THR  81  -2.716   5.836   1.058
 1349   1HG2  THR  81          1HG2      THR  81  -1.013   8.898   1.828
 1350   2HG2  THR  81          2HG2      THR  81  -2.368   8.121   2.647
 1351   3HG2  THR  81          3HG2      THR  81  -0.938   7.180   2.223
 1352    H    THR  82           H        THR  82  -1.359   8.639  -2.023
 1353    HA   THR  82           HA       THR  82   0.519  10.752  -1.389
 1354    HB   THR  82           HB       THR  82   1.384  10.296  -3.699
 1355    HG1  THR  82           HG1      THR  82  -0.625   9.749  -4.622
 1356   1HG2  THR  82          1HG2      THR  82   2.027   8.950  -1.658
 1357   2HG2  THR  82          2HG2      THR  82   0.823   7.758  -2.147
 1358   3HG2  THR  82          3HG2      THR  82   2.207   8.093  -3.188
 1359    H    ALA  83           H        ALA  83  -2.544  10.658  -2.964
 1360    HA   ALA  83           HA       ALA  83  -2.333  12.784  -4.818
 1361   1HB   ALA  83          1HB       ALA  83  -4.357  11.371  -4.562
 1362   2HB   ALA  83          2HB       ALA  83  -4.683  12.139  -3.008
 1363   3HB   ALA  83          3HB       ALA  83  -4.753  13.088  -4.493
 1364    H    CYS  84           H        CYS  84  -2.383  12.801  -1.334
 1365    HA   CYS  84           HA       CYS  84  -2.986  15.636  -1.066
 1366   1HB   CYS  84          1HB       CYS  84  -3.408  14.070   0.787
 1367   2HB   CYS  84          2HB       CYS  84  -1.687  13.693   0.871
 1368    HG   CYS  84           HG       CYS  84  -2.827  16.537   1.520
 1369    H    HIS  85           H        HIS  85  -1.430  17.299  -0.530
 1370    HA   HIS  85           HA       HIS  85   0.917  17.363  -2.052
 1371   1HB   HIS  85          1HB       HIS  85   1.624  19.248  -0.672
 1372   2HB   HIS  85          2HB       HIS  85  -0.115  19.347  -0.944
 1373    HD1  HIS  85           HD1      HIS  85  -1.555  18.053   1.091
 1374    HD2  HIS  85           HD2      HIS  85   2.257  19.474   2.000
 1375    HE1  HIS  85           HE1      HIS  85  -1.436  18.222   3.615
 1376    H    GLU  86           H        GLU  86   3.205  17.662  -0.884
 1377    HA   GLU  86           HA       GLU  86   4.204  15.179  -0.169
 1378   1HB   GLU  86          1HB       GLU  86   5.162  17.824   0.967
 1379   2HB   GLU  86          2HB       GLU  86   6.108  16.341   0.836
 1380   1HG   GLU  86          1HG       GLU  86   4.892  17.805  -1.525
 1381   2HG   GLU  86          2HG       GLU  86   6.573  17.960  -1.016
 1382    H    PHE  87           H        PHE  87   3.048  13.946   1.311
 1383    HA   PHE  87           HA       PHE  87   1.884  14.944   3.712
 1384   1HB   PHE  87          1HB       PHE  87   1.918  12.519   4.439
 1385   2HB   PHE  87          2HB       PHE  87   1.145  12.817   2.884
 1386    HD1  PHE  87           HD1      PHE  87   2.395  12.350   0.758
 1387    HD2  PHE  87           HD2      PHE  87   3.908  11.199   4.610
 1388    HE1  PHE  87           HE1      PHE  87   3.967  10.772  -0.331
 1389    HE2  PHE  87           HE2      PHE  87   5.478   9.619   3.521
 1390    HZ   PHE  87           HZ       PHE  87   5.506   9.404   1.051
 1391    H    PHE  88           H        PHE  88   5.167  14.068   2.939
 1392    HA   PHE  88           HA       PHE  88   6.238  13.472   5.470
 1393   1HB   PHE  88          1HB       PHE  88   7.523  15.286   3.408
 1394   2HB   PHE  88          2HB       PHE  88   8.351  14.342   4.645
 1395    HD1  PHE  88           HD1      PHE  88   7.730  11.742   4.641
 1396    HD2  PHE  88           HD2      PHE  88   7.378  14.366   1.257
 1397    HE1  PHE  88           HE1      PHE  88   7.821   9.787   3.114
 1398    HE2  PHE  88           HE2      PHE  88   7.469  12.413  -0.267
 1399    HZ   PHE  88           HZ       PHE  88   7.694  10.125   0.660
 1400    H    GLU  89           H        GLU  89   5.379  16.616   4.098
 1401    HA   GLU  89           HA       GLU  89   6.276  18.033   6.514
 1402   1HB   GLU  89          1HB       GLU  89   4.926  18.891   3.948
 1403   2HB   GLU  89          2HB       GLU  89   5.155  20.005   5.297
 1404   1HG   GLU  89          1HG       GLU  89   7.024  20.218   3.732
 1405   2HG   GLU  89          2HG       GLU  89   7.596  19.519   5.247
 1406    H    HIS  90           H        HIS  90   4.705  16.476   7.730
 1407    HA   HIS  90           HA       HIS  90   1.865  17.065   7.533
 1408   1HB   HIS  90          1HB       HIS  90   2.890  14.901   8.410
 1409   2HB   HIS  90          2HB       HIS  90   3.292  15.792   9.879
 1410    HD1  HIS  90           HD1      HIS  90   1.588  15.244  11.610
 1411    HD2  HIS  90           HD2      HIS  90  -0.146  15.685   7.844
 1412    HE1  HIS  90           HE1      HIS  90  -0.910  14.983  11.936
 1413    H    GLU  91           H        GLU  91   3.533  19.422   7.907
 1414    HA   GLU  91           HA       GLU  91   3.210  20.260  10.696
 1415   1HB   GLU  91          1HB       GLU  91   3.999  21.790   8.198
 1416   2HB   GLU  91          2HB       GLU  91   3.990  22.478   9.821
 1417   1HG   GLU  91          1HG       GLU  91   6.235  21.778   9.459
 1418   2HG   GLU  91          2HG       GLU  91   5.525  20.532  10.487