*HEADER    CHEMOKINE                               01-DEC-00   1HFG
*TITLE     NMR SOLUTION STRUCTURES OF THE VMIP-II 1-71 PEPTIDE FROM
*TITLE    2 KAPOSI'S SARCOMA-ASSOCIATED HERPESVIRUS.
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: VIRAL MACROPHAGE INFLAMMATORY PROTEIN-II
*COMPND   3 SYNONYM: VMIP-II, VMIP-1B;
*COMPND   4 CHAIN: A;
*COMPND   5 FRAGMENT: RESIDUES 1-71
*SOURCE    MOL_ID: 1;
*SOURCE   2 SYNTHETIC: YES;
*SOURCE   3 ORGANISM_SCIENTIFIC: KAPOSI'S SARCOMA-ASSOCIATED
*SOURCE   4 HERPESVIRUS;
*SOURCE   5 ORGANISM_COMMON: HUMAN HERPESVIRUS 8
*KEYWDS    CHEMOKINE, CXCR4, ANATAGONIST, VMIP-II
*EXPDTA    NMR, MINIMISED AVERAGE STRUCTURE
*AUTHOR    M.P.CRUMP,E.ELISSEEVA,J.H.GONG,I.CLARK-LEWIS,B.D.SYKES
*REVDAT   1   07-JAN-01 1HFG    0






clas hbond



!H-BONDS 



assign (resid 27 and name O ) (resid 43 and name HN ) 2.2 0.5 0.2

assign (resid 27 and name O ) (resid 43 and name N  ) 3.3 0.8 0.2

assign (resid 29 and name O ) (resid 41 and name HN ) 2.2 0.5 0.2

assign (resid 29 and name O ) (resid 41 and name N  ) 3.3 0.8 0.2

assign (resid 40 and name O ) (resid 52 and name HN ) 2.2 0.5 0.2

assign (resid 40 and name O ) (resid 52 and name N  ) 3.3 0.8 0.2

assign (resid 42 and name O ) (resid 50 and name HN ) 2.2 0.5 0.2

assign (resid 42 and name O ) (resid 50 and name N  ) 3.3 0.8 0.2

assign (resid 41 and name O ) (resid 29 and name HN ) 2.2 0.5 0.2

assign (resid 41 and name O ) (resid 29 and name N  ) 3.3 0.8 0.2

assign (resid 48 and name O ) (resid 44 and name HN ) 2.2 0.5 0.2

assign (resid 48 and name O ) (resid 44 and name N  ) 3.3 0.8 0.2

assign (resid 50 and name O ) (resid 42 and name HN ) 2.2 0.5 0.2

assign (resid 50 and name O ) (resid 42 and name N  ) 3.3 0.8 0.2

assign (resid 52 and name O ) (resid 40 and name HN ) 2.2 0.5 0.2

assign (resid 52 and name O ) (resid 40 and name N  ) 3.3 0.8 0.2

assign (resid 58 and name O ) (resid 62 and name HN ) 2.2 0.5 0.2

assign (resid 58 and name O ) (resid 62 and name N  ) 3.3 0.8 0.2

assign (resid 60 and name O ) (resid 64 and name HN ) 2.2 0.5 0.2

assign (resid 60 and name O ) (resid 64 and name N  ) 3.3 0.8 0.2

assign (resid 61 and name O ) (resid 65 and name HN ) 2.2 0.5 0.2

assign (resid 61 and name O ) (resid 65 and name N  ) 3.3 0.8 0.2



clas long



assign (resid 14 and name HN ) (resid 37 and name HE# ) 4.0 2.2 1.5



! Tyr 15



assign (resid 15 and name HB2  ) (resid 53 and name HN  ) 4.0 2.2 0.5



! Gln 16



assign (resid 16 and name HB1  ) (resid 52 and name HA  ) 4.0 2.2 0.5

assign (resid 16 and name HB1  ) (resid 58 and name HH2 ) 4.0 2.2 0.5

assign (resid 16 and name HB2  ) (resid 58 and name HH2 ) 3.0 2.2 0.5

assign (resid 16 and name HG#  ) (resid 58 and name HH2 ) 4.0 2.2 1.5

assign (resid 16 and name HB1  ) (resid 58 and name HZ2 ) 3.0 1.2 0.5

assign (resid 16 and name HB2  ) (resid 50 and name HG2# ) 4.0 2.2 1.0

assign (resid 16 and name HB2  ) (resid 50 and name HG1# ) 3.0 1.2 1.0

assign (resid 16 and name HB2  ) (resid 58 and name HZ2 ) 3.0 1.2 0.5

assign (resid 16 and name HB2  ) (resid 58 and name HZ3 ) 5.0 3.2 0.5

assign (resid 16 and name HG#  ) (resid 50 and name HG1# ) 4.0 2.2 2.0

assign (resid 16 and name HG#  ) (resid 58 and name HZ2 ) 4.0 2.2 1.5



! Lys 17



assign (resid 17 and name HA   ) (resid 58 and name HZ2 ) 4.0 2.2 0.5



! Pro 19



assign (resid 19 and name HG#  ) (resid 58 and name HE1 ) 4.0 2.2 1.5

!assign (resid 19 and name HG1  ) (resid 58 and name HE1 ) 4.0 2.2 1.0



assign (resid 19 and name HB#  ) (resid 58 and name HZ2 ) 5.0 3.2 1.5

assign (resid 19 and name HB#  ) (resid 58 and name HE3 ) 3.0 1.2 1.5

!assign (resid 19 and name HB1  ) (resid 58 and name HE3 ) 3.0 1.2 0.5



! Leu 20



assign (resid 20 and name HN   ) (resid 58 and name HE3 ) 4.0 2.2 0.5

assign (resid 20 and name HN   ) (resid 58 and name HH2 ) 4.0 2.2 0.5

assign (resid 20 and name HN   ) (resid 58 and name HZ3 ) 3.0 1.2 0.5

assign (resid 20 and name HD2# ) (resid 58 and name HZ3 ) 4.0 2.2 1.0

assign (resid 20 and name HD2# ) (resid 58 and name HH2 ) 4.0 2.2 1.0

assign (resid 20 and name HB1  ) (resid 58 and name HZ3 ) 5.0 3.2 1.0

assign (resid 20 and name HB2  ) (resid 58 and name HZ3 ) 4.0 2.2 0.5



! Gln 22



assign (resid 22 and name HB2  ) (resid 62 and name HD2# ) 5.0 3.2 1.0



! From Water Spectrum, Intensity is greater

assign (resid 22 and name HG#  ) (resid 62 and name HG# ) 4.0 2.2 1.5



assign (resid 22 and name HN   ) (resid 62 and name HD2# ) 4.0 2.2 1.0

assign (resid 22 and name HG#  ) (resid 66 and name HD# ) 3.0 1.2 2.5

assign (resid 22 and name HE21 ) (resid 66 and name HD# ) 3.0 1.2 2.5

assign (resid 22 and name HE22 ) (resid 66 and name HD# ) 3.0 1.2 2.5





! Leu 24



assign (resid 24 and name HD# ) (resid 46 and name HN  ) 4.0 2.2 2.5

!assign (resid 24 and name HG   ) (resid 43 and name HA  ) 3.0 1.2 0.5



! Leu 25





assign (resid 25 and name HA   ) (resid 45 and name HN  ) 3.0 1.2 0.5

assign (resid 25 and name HD1# ) (resid 45 and name HN  ) 4.0 2.2 1.0

assign (resid 25 and name HA   ) (resid 44 and name HA  ) 2.4 0.6 0.5

assign (resid 25 and name HB2  ) (resid 44 and name HA  ) 4.0 2.2 0.5

assign (resid 25 and name HB1  ) (resid 44 and name HA  ) 4.0 2.2 0.5

!assign (resid 25 and name HB1  ) (resid 66 and name HD2# ) 3.0 1.2 0.5

assign (resid 25 and name HD2# ) (resid 44 and name HA  ) 5.0 3.2 1.0

assign (resid 25 and name HD2# ) (resid 58 and name HE3 ) 5.0 3.2 1.0

assign (resid 25 and name HD1# ) (resid 44 and name HA  ) 2.4 0.6 1.0

assign (resid 25 and name HD1# ) (resid 44 and name HB  ) 3.0 1.2 1.0





! Ser 26



assign (resid 26 and name HN   ) (resid 45 and name HN  ) 4.0 2.2 0.5

assign (resid 26 and name HB#  ) (resid 45 and name HN  ) 5.0 3.2 1.5



! Ser 27



assign (resid 27 and name HN   ) (resid 43 and name HN  ) 3.0 1.2 0.5



! Trp 28



! HE1



assign (resid 28 and name HE1  ) (resid 63 and name HB#  ) 4.0 2.2 1.5



! HZ3



assign (resid 28 and name HZ3  ) (resid 40 and name HG1# ) 4.0 2.2 1.0



! HE3



assign (resid 28 and name HE3  ) (resid 40 and name HB   ) 3.0 1.2 1.0

assign (resid 28 and name HE3  ) (resid 40 and name HG1# ) 4.0 2.2 1.0

assign (resid 28 and name HE3  ) (resid 40 and name HG2# ) 3.0 1.2 1.0



! HH2



assign (resid 28 and name HH2  ) (resid 63 and name HE#  ) 3.0 1.2 1.0

assign (resid 28 and name HB#  ) (resid 42 and name HA  ) 3.0 1.2 1.5

!assign (resid 28 and name HB1  ) (resid 42 and name HA  ) 3.0 1.2 0.5

!assign (resid 28 and name HB1  ) (resid 42 and name HD1 ) 3.0 1.2 0.5

!assign (resid 28 and name HB2  ) (resid 42 and name HD1 ) 3.0 1.2 0.5



assign (resid 28 and name HA   ) (resid 43 and name HN ) 3.0 1.2 0.5



assign (resid 28 and name HB#  ) (resid 43 and name HN  ) 4.0 2.2 1.5

!assign (resid 28 and name HB2  ) (resid 43 and name HN  ) 3.0 1.2 0.5



assign (resid 28 and name HE1  ) (resid 66 and name HN  ) 4.0 2.2 0.5



!This is a tough one!

assign (resid 28 and name HN   ) (resid 69 and name HN  ) 3.0 1.2 0.5



! Tyr 29



assign (resid 29 and name HB1  ) (resid 69 and name HN  ) 5.0 3.2 0.5

assign (resid 29 and name HB2  ) (resid 69 and name HN  ) 5.0 3.2 0.5



! Pro 30



assign (resid 30 and name HA   ) (resid 40 and name HA  ) 2.4 0.6 0.5

assign (resid 30 and name HA   ) (resid 41 and name HN  ) 4.0 2.2 0.5



! Thr 31



assign (resid 31 and name HB   ) (resid 11 and name HA  ) 4.0 2.2 0.5

assign (resid 31 and name HG2# ) (resid 11 and name HA  ) 3.0 1.2 1.0

assign (resid 31 and name HG2# ) (resid 40 and name HA  ) 3.0 1.2 1.0

assign (resid 31 and name HG2# ) (resid 39 and name HN  ) 3.0 1.2 1.0

assign (resid 31 and name HN   ) (resid 39 and name HN  ) 4.0 2.2 1.0



! Cys 35



assign (resid 35 and name HB1  ) (resid 11 and name HN  ) 4.0 2.2 1.0



! Lys 37 



assign (resid 37 and name HB#  ) (resid 13 and name HA  ) 5.0 3.2 1.5

assign (resid 37 and name HD#  ) (resid 13 and name HA  ) 5.0 3.2 1.5

assign (resid 37 and name HG#  ) (resid 13 and name HA  ) 2.4 0.6 1.5



! Pro 38



assign (resid 38 and name HB2  ) (resid 31 and name HG2# ) 3.0 1.2 1.0

assign (resid 38 and name HB2  ) (resid 33 and name HA  ) 4.0 2.2 1.0



! Gly 39

assign (resid 39 and name HA#  ) (resid 54 and name HN  ) 4.0 2.2 1.5

!assign (resid 39 and name HA1  ) (resid 54 and name HN  ) 4.0 2.2 1.0



! Val 40



assign (resid 40 and name HB   ) (resid 30 and name HA  ) 4.0 2.2 0.5

assign (resid 40 and name HG2# ) (resid 30 and name HA  ) 4.0 2.2 1.0

assign (resid 40 and name HG1# ) (resid 30 and name HA  ) 3.0 1.2 1.0

assign (resid 40 and name HA   ) (resid 31 and name HN  ) 3.0 1.2 0.5

assign (resid 40 and name HG1# ) (resid 52 and name HN  ) 5.0 3.2 1.0

assign (resid 40 and name HG2# ) (resid 52 and name HN  ) 5.0 3.2 1.0

assign (resid 40 and name HG1# ) (resid 29 and name HN  ) 4.0 2.2 1.0

assign (resid 40 and name HG1# ) (resid 31 and name HN  ) 4.0 2.2 1.0



! Ile 41



assign (resid 41 and name HA   ) (resid 52 and name HN  ) 4.0 2.2 0.5

assign (resid 41 and name HB   ) (resid 29 and name HN  ) 4.0 2.2 0.5

assign (resid 41 and name HG2# ) (resid 29 and name HN  ) 5.0 3.2 1.0

assign (resid 41 and name HD1# ) (resid 52 and name HN  ) 4.0 2.2 1.0

assign (resid 41 and name HG2# ) (resid 50 and name HN  ) 3.0 1.2 1.0

assign (resid 41 and name HA   ) (resid 51 and name HA  ) 2.4 0.6 0.5

assign (resid 41 and name HD1# ) (resid 51 and name HA  ) 3.0 1.2 1.0



assign (resid 41 and name HG1# ) (resid 51 and name HA  ) 4.0 2.2 1.0

assign (resid 41 and name HG1# ) (resid 29 and name HE2 ) 4.0 2.2 1.0

!assign (resid 41 and name HG11 ) (resid 51 and name HA  ) 4.0 2.2 1.0

!assign (resid 41 and name HG12 ) (resid 29 and name HE2 ) 4.0 2.2 1.0





! Phe 42



assign (resid 42 and name HB1  ) (resid 25 and name HD1# ) 3.0 1.2 1.5

assign (resid 42 and name HB2  ) (resid 25 and name HD1# ) 3.0 1.2 1.5

assign (resid 42 and name HA   ) (resid 28 and name HA  ) 2.4 0.6 0.5

assign (resid 42 and name HA   ) (resid 29 and name HN  ) 3.0 1.2 0.5

assign (resid 42 and name HB2  ) (resid 50 and name HN  ) 4.0 2.2 0.5

assign (resid 42 and name HB2  ) (resid 50 and name HB  ) 3.0 1.2 0.5

!assign (resid 42 and name HB1  ) (resid 29 and name HN  ) 3.0 1.2 0.5

assign (resid 42 and name HN   ) (resid 50 and name HN  ) 3.0 1.2 0.5

assign (resid 42 and name HB2  ) (resid 50 and name HG1# ) 4.0 2.2 1.0

assign (resid 42 and name HB2  ) (resid 50 and name HG2# ) 4.0 2.2 1.0

assign (resid 42 and name HZ   ) (resid 59 and name HG1# ) 3.0 1.2 1.0

assign (resid 42 and name HZ   ) (resid 62 and name HB1 ) 4.0 2.2 0.5

assign (resid 42 and name HZ   ) (resid 62 and name HB2 ) 3.0 1.2 0.5

assign (resid 42 and name HZ   ) (resid 62 and name HD1# ) 3.0 1.2 1.0

assign (resid 42 and name HZ   ) (resid 62 and name HD2# ) 5.0 3.2 1.0

assign (resid 42 and name HZ   ) (resid 63 and name HG1 ) 4.0 2.2 0.5

assign (resid 42 and name HZ   ) (resid 63 and name HG2 ) 4.0 2.2 0.5

assign (resid 42 and name HZ   ) (resid 63 and name HN  ) 4.0 2.2 1.0



! Leu 43



assign (resid 43 and name HA   ) (resid 49 and name HA  ) 3.0 1.2 0.5



assign (resid 43 and name HB#  ) (resid 26 and name HN  ) 4.0 2.2 1.5

assign (resid 43 and name HB#  ) (resid 27 and name HN  ) 3.0 1.2 1.5

assign (resid 43 and name HD# ) (resid 28 and name HN  ) 4.0 2.2 2.5

!assign (resid 43 and name HD# ) (resid 48 and name HN  ) 4.0 2.2 2.5



!assign (resid 43 and name HB1  ) (resid 26 and name HN  ) 4.0 2.2 1.0

!assign (resid 43 and name HB1  ) (resid 27 and name HN  ) 3.0 1.2 0.5

!assign (resid 43 and name HD1# ) (resid 68 and name HN  ) 3.0 1.2 0.5

!assign (resid 43 and name HD2# ) (resid 28 and name HN  ) 4.0 2.2 1.0

!assign (resid 43 and name HD2# ) (resid 48 and name HN  ) 4.0 2.2 1.0



! Thr 44



assign (resid 44 and name HA   ) (resid 26 and name HN  ) 3.0 1.2 0.5

assign (resid 44 and name HB   ) (resid 25 and name HA  ) 3.0 1.2 0.5

assign (resid 44 and name HG2# ) (resid 25 and name HA  ) 4.0 2.2 1.0



! Lys 45



assign (resid 45 and name HD#  ) (resid 25 and name HN  ) 3.0 1.2 1.5

assign (resid 45 and name HG#  ) (resid 26 and name HN  ) 4.0 2.2 1.5

!assign (resid 45 and name HG1  ) (resid 26 and name HN  ) 4.0 2.2 1.0

assign (resid 45 and name HA   ) (resid 26 and name HB# ) 4.0 2.2 1.5

assign (resid 45 and name HN   ) (resid 26 and name HN  ) 4.0 2.2 0.5



! Gly 47

assign (resid 47 and name HA1  ) (resid 24 and name HD# ) 4.0 2.2 2.5

assign (resid 47 and name HA2  ) (resid 24 and name HD# ) 4.0 2.2 2.5



! Gln 49



assign (resid 49 and name HB2  ) (resid 41 and name HG2# ) 3.0 1.2 1.0

assign (resid 49 and name HB1  ) (resid 41 and name HG2# ) 3.0 1.2 1.0

assign (resid 49 and name HG#  ) (resid 41 and name HG2# ) 4.0 2.2 2.0

assign (resid 49 and name HG#  ) (resid 41 and name HG1# ) 4.0 2.2 2.0 



! Val 50



assign (resid 50 and name HN   ) (resid 41 and name HA  ) 4.0 2.2 0.5

assign (resid 50 and name HB   ) (resid 42 and name HN  ) 4.0 2.2 1.0

assign (resid 50 and name HG1# ) (resid 16 and name HN  ) 4.0 2.2 1.0

assign (resid 50 and name HB   ) (resid 41 and name HG1# ) 5.0 3.2 1.5



! Cys 51



assign (resid 51 and name HA   ) (resid 40 and name HN  ) 5.0 3.2 0.5

assign (resid 51 and name HA   ) (resid 42 and name HN  ) 4.0 2.2 0.5

assign (resid 51 and name HB1  ) (resid 16 and name HN  ) 4.0 2.2 0.5

assign (resid 51 and name HB2  ) (resid 16 and name HN  ) 4.0 2.2 0.5

assign (resid 51 and name HB1  ) (resid 15 and name HA  ) 3.0 1.2 0.5

assign (resid 51 and name HB2  ) (resid 15 and name HA  ) 4.0 2.2 0.5



! Ala 52



assign (resid 52 and name HN   ) (resid 40 and name HN  ) 3.0 1.2 0.5

assign (resid 52 and name HB#  ) (resid 58 and name HZ2 ) 4.0 2.2 1.5

assign (resid 52 and name HB#  ) (resid 58 and name HH2 ) 4.0 2.2 1.0

assign (resid 52 and name HB#  ) (resid 59 and name HG2# ) 3.0 1.2 1.5

assign (resid 52 and name HB#  ) (resid 59 and name HG1# ) 3.0 1.2 1.5



! Val 59



assign (resid 59 and name HG2# ) (resid 53 and name HN  ) 4.0 2.2 1.0

assign (resid 59 and name HB   ) (resid 54 and name HA  ) 4.0 2.2 0.5

assign (resid 59 and name HG1# ) (resid 54 and name HA  ) 3.0 1.2 1.0

!assign (resid 59 and name HG2# ) (resid 54 and name HN  ) 4.0 2.2 1.0

assign (resid 59 and name HG2# ) (resid 54 and name HA  ) 4.0 2.2 1.0



! Leu 62



assign (resid 62 and name HD2# ) (resid 25 and name HD2# ) 3.0 1.2 1.5

assign (resid 62 and name HD2# ) (resid 22 and name HA  ) 3.0 1.2 1.0



! Met 63



assign (resid 63 and name HB1  ) (resid 28 and name HZ2 ) 5.0 3.2 0.5

assign (resid 63 and name HB2  ) (resid 28 and name HZ2 ) 5.0 3.2 0.5

assign (resid 63 and name HE#  ) (resid 28 and name HZ2 ) 3.0 1.2 1.5

assign (resid 63 and name HA   ) (resid 28 and name HE1 ) 2.4 0.6 0.5

assign (resid 63 and name HE#  ) (resid 40 and name HG1# ) 3.0 1.2 1.0



! Leu 66



assign (resid 66 and name HB1  ) (resid 28 and name HE1 ) 4.0 2.2 0.5

assign (resid 66 and name HB1  ) (resid 28 and name HN  ) 4.0 2.2 0.5

assign (resid 66 and name HB2  ) (resid 28 and name HE1 ) 3.0 1.2 0.5

assign (resid 66 and name HB2  ) (resid 28 and name HN  ) 4.0 2.2 0.5

assign (resid 66 and name HN   ) (resid 28 and name HE1 ) 3.0 1.2 0.5

assign (resid 66 and name HA   ) (resid 28 and name HD1 ) 5.0 3.2 0.5

assign (resid 66 and name HB1  ) (resid 27 and name HA  ) 3.0 1.2 0.5

assign (resid 66 and name HB1  ) (resid 28 and name HD1 ) 3.0 1.2 0.5

assign (resid 66 and name HB2  ) (resid 27 and name HA  ) 3.0 1.2 0.5

assign (resid 66 and name HB2  ) (resid 28 and name HD1 ) 2.4 0.6 0.5

assign (resid 66 and name HA   ) (resid 27 and name HA  ) 4.0 2.2 0.5

assign (resid 66 and name HD# ) (resid 22 and name HA  ) 3.0 1.2 2.5

assign (resid 66 and name HD# ) (resid 26 and name HA  ) 3.0 1.2 2.5

assign (resid 66 and name HD# ) (resid 27 and name HA  ) 3.0 1.2 2.5

assign (resid 66 and name HD# ) (resid 62 and name HA  ) 3.0 1.2 2.5

assign (resid 66 and name HD# ) (resid 67 and name HD# ) 3.0 1.2 2.5

assign (resid 66 and name HD# ) (resid 28 and name HD1 ) 3.0 1.2 2.5



! Pro 67



!assign (resid 67 and name HD2  ) (resid 28 and name HE1 ) 4.0 2.2 0.5



! Val 68



assign (resid 68 and name HA  ) (resid 27 and name HA  ) 4.0 2.2 0.5

assign (resid 68 and name HA  ) (resid 28 and name HN  ) 4.0 2.2 0.5

assign (resid 68 and name HA  ) (resid 28 and name HE1 ) 4.0 2.2 0.5

assign (resid 68 and name HG2# ) (resid 28 and name HE1 ) 4.0 2.2 1.0

assign (resid 68 and name HG2# ) (resid 28 and name HH2 ) 4.0 2.2 1.0

assign (resid 68 and name HG1# ) (resid 28 and name HZ2 ) 5.0 3.2 1.0

assign (resid 68 and name HG2# ) (resid 28 and name HZ2 ) 3.0 1.2 1.0



assign (resid 68 and name HG2# ) (resid 28 and name HZ3 ) 5.0 2.2 1.0

!assign (resid 68 and name HG1# ) (resid 28 and name HE1 ) 3.0 1.2 0.5

!assign (resid 68 and name HG1# ) (resid 28 and name HH2 ) 4.0 2.2 1.0

!assign (resid 68 and name HG1# ) (resid 28 and name HZ2 ) 3.0 1.2 0.5

!assign (resid 68 and name HG1# ) (resid 28 and name HZ3 ) 4.0 2.2 1.0



clas average



!Tyr 15



assign (resid 39 and name HA#  ) (resid 15 and name HE# ) 3.0 1.2 2.0

assign (resid 52 and name HB#  ) (resid 15 and name HE# ) 4.0 2.2 2.5

assign (resid 52 and name HA   ) (resid 15 and name HE# ) 4.0 2.2 1.5

assign (resid 51 and name HB1  ) (resid 15 and name HD# ) 4.0 2.2 1.0

assign (resid 53 and name HA   ) (resid 15 and name HD# ) 4.0 2.2 1.0

assign (resid 53 and name HA   ) (resid 15 and name HE# ) 3.0 1.2 1.0





!Tyr 29



assign (resid 41 and name HB   ) (resid 29 and name HD# ) 4.0 2.2 1.0

assign (resid 41 and name HB   ) (resid 29 and name HE# ) 4.0 2.2 1.0

assign (resid 10 and name HD#  ) (resid 29 and name HE# ) 4.0 2.2 1.5

assign (resid 41 and name HG2# ) (resid 29 and name HD# ) 3.0 1.2 1.5

assign (resid 41 and name HG2# ) (resid 29 and name HE# ) 3.0 1.2 1.5

assign (resid 43 and name HD#  ) (resid 29 and name HD# ) 3.0 1.2 2.5

assign (resid 43 and name HD#  ) (resid 29 and name HE# ) 3.0 1.2 2.5

assign (resid 69 and name HG2# ) (resid 29 and name HD# ) 3.0 1.2 1.5

assign (resid 69 and name HG2# ) (resid 29 and name HE# ) 5.0 3.2 1.5



!Phe 42



assign (resid 25 and name HD2# ) (resid 42 and name HD# ) 3.0 1.2 1.5

assign (resid 25 and name HD1# ) (resid 42 and name HD# ) 3.0 1.2 1.5

assign (resid 28 and name HA   ) (resid 42 and name HD# ) 3.0 1.2 2.0

assign (resid 50 and name HB   ) (resid 42 and name HD# ) 4.0 2.2 1.0

assign (resid 50 and name HG1# ) (resid 42 and name HD# ) 4.0 2.2 1.5

assign (resid 52 and name HB#  ) (resid 42 and name HD# ) 3.0 1.2 1.5

assign (resid 28 and name HB#  ) (resid 42 and name HD# ) 3.0 1.2 2.5

assign (resid 52 and name HB#  ) (resid 42 and name HE# ) 3.0 1.2 1.5

assign (resid 59 and name HG1# ) (resid 42 and name HE# ) 2.4 0.8 1.5

assign (resid 62 and name HD2# ) (resid 42 and name HE# ) 3.0 1.2 1.5

assign (resid 62 and name HB2  ) (resid 42 and name HE# ) 3.0 1.2 1.5

assign (resid 63 and name HG#  ) (resid 42 and name HE# ) 5.0 3.2 2.5

assign (resid 66 and name HD#  ) (resid 42 and name HD# ) 3.0 1.2 3.5

assign (resid 66 and name HD#  ) (resid 42 and name HE# ) 3.0 1.2 3.5





clas short



! HA(i)-HN(i+2)



assign (resid 12 and name HA   ) (resid 14 and name HN  ) 4.0 2.2 0.5

assign (resid 21 and name HA   ) (resid 23 and name HN  ) 4.0 2.2 0.5

assign (resid 22 and name HA   ) (resid 24 and name HN  ) 4.0 2.2 0.5

assign (resid 23 and name HA   ) (resid 25 and name HN  ) 4.0 2.2 0.5





! HA(i)-HN(i+3)



assign (resid 22 and name HA   ) (resid 25 and name HN  ) 3.0 1.2 0.5

assign (resid 57 and name HA   ) (resid 60 and name HN  ) 3.0 1.2 0.5

assign (resid 58 and name HA   ) (resid 61 and name HN  ) 3.0 1.2 0.5

assign (resid 60 and name HA   ) (resid 63 and name HN  ) 3.0 1.2 0.5

assign (resid 61 and name HA   ) (resid 64 and name HN  ) 3.0 1.2 0.5

assign (resid 62 and name HA   ) (resid 65 and name HN  ) 3.0 1.2 0.5



! HA(i)-HN(i+4)



assign (resid 57 and name HA   ) (resid 61 and name HN  ) 4.0 2.2 0.5

assign (resid 58 and name HA   ) (resid 62 and name HN  ) 5.0 3.2 0.5



! HB(i)-HN(i+2,3,4)



assign (resid 16 and name HB2  ) (resid 18 and name HN  ) 4.0 2.2 0.5

!assign (resid 25 and name HB2  ) (resid        27 and name HN  ) 4.0 2.2 0.5



assign (resid 32 and name HB#  ) (resid 34 and name HN  ) 4.0 2.2 1.5

assign (resid 32 and name HB#  ) (resid 35 and name HN  ) 4.0 2.2 1.5

!assign (resid 32 and name HB1  ) (resid 34 and name HN  ) 4.0 2.2 1.0

!assign (resid 32 and name HB1  ) (resid 35 and name HN  ) 4.0 2.2 1.0



assign (resid 35 and name HB2  ) (resid 37 and name HN  ) 4.0 2.2 0.5

assign (resid 35 and name HB1  ) (resid 37 and name HN  ) 3.0 1.2 0.5

assign (resid 56 and name HB#  ) (resid 58 and name HN  ) 3.0 1.2 1.5

assign (resid 56 and name HB#  ) (resid 59 and name HN  ) 3.0 1.2 1.5

assign (resid 56 and name HB#  ) (resid 58 and name HE1 ) 3.0 1.2 1.5



assign (resid 60 and name HB#  ) (resid 58 and name HN  ) 4.0 2.2 1.5

!assign (resid 60 and name HB2  ) (resid 58 and name HN  ) 4.0 2.2 1.0



! Others



assign (resid 16 and name HE21) (resid 18 and name HN  ) 5.0 3.2 0.5

assign (resid 16 and name HE22) (resid 18 and name HN  ) 5.0 3.2 0.5

assign (resid 21 and name HB# ) (resid 24 and name HN  ) 5.0 3.2 1.5

assign (resid 21 and name HG# ) (resid 24 and name HN  ) 5.0 3.2 1.5

assign (resid 24 and name HD# ) (resid 26 and name HN  ) 4.0 2.2 2.5

!assign (resid 24 and name HD2# ) (resid 26 and name HN  ) 4.0 2.2 1.0



assign (resid 16 and name HG#  ) (resid 18 and name HN  ) 3.0 1.2 1.5



!assign (resid 41 and name HG1# ) (resid 44 and name HN  ) 2.4 0.6 1.0

!assign (resid 41 and name HG12 ) (resid 44 and name HN  ) 2.4 0.6 0.3



!assign (resid 44 and name HG2# ) (resid 46 and name HN  ) 4.0 2.2 1.0

assign (resid 44 and name HG2# ) (resid 48 and name HN  ) 3.0 1.2 1.0



! HN(i)-HN(i+2,3,4)



assign (resid 48 and name HN   ) (resid 44 and name HN  ) 3.0 1.2 0.5

assign (resid 59 and name HN   ) (resid 61 and name HN  ) 4.0 2.2 0.5



! HA(i)-HB(i+3)



assign (resid 60 and name HB#  ) (resid 57 and name HA  ) 3.0 1.2 1.5

assign (resid 61 and name HB#  ) (resid 58 and name HA  ) 3.0 1.2 1.5

assign (resid 62 and name HB1  ) (resid 59 and name HA  ) 4.0 2.2 0.5

assign (resid 62 and name HB2  ) (resid 59 and name HA  ) 4.0 2.2 0.5

assign (resid 63 and name HB#  ) (resid 60 and name HA  ) 3.0 1.2 1.5

assign (resid 64 and name HB#  ) (resid 61 and name HA  ) 3.0 1.2 1.5

assign (resid 65 and name HB1  ) (resid 62 and name HA  ) 3.0 1.2 0.5

assign (resid 65 and name HB2  ) (resid 62 and name HA  ) 3.0 1.2 0.5

assign (resid 66 and name HB2  ) (resid 63 and name HA  ) 4.0 2.2 0.5



! Others



assign (resid 31 and name HA   ) (resid 29 and name HD1 ) 4.0 2.2 0.5

assign (resid 31 and name HA   ) (resid 29 and name HE1 ) 4.0 2.2 0.5

assign (resid 21 and name HB2  ) (resid 23 and name HG1# ) 4.0 2.2 1.0

assign (resid 21 and name HB2  ) (resid 23 and name HG2# ) 4.0 2.2 1.0

assign (resid 53 and name HB2  ) (resid 56 and name HG# ) 3.0 1.2 1.5

assign (resid 59 and name HG2# ) (resid 56 and name HB# ) 4.0 2.2 2.5

assign (resid 60 and name HD#  ) (resid 57 and name HA  ) 3.0 1.2 1.5

assign (resid 63 and name HG#  ) (resid 60 and name HA  ) 4.0 1.2 1.5

assign (resid 25 and name HD2# ) (resid 22 and name HA  ) 3.0 1.2 2.5

assign (resid 62 and name HD1# ) (resid 58 and name HE3 ) 2.4 0.6 1.0

assign (resid 62 and name HD2# ) (resid 58 and name HE3 ) 5.0 3.2 1.0

assign (resid 62 and name HD1# ) (resid 58 and name HZ3 ) 3.0 1.2 1.0

assign (resid 62 and name HD1# ) (resid 59 and name HA  ) 3.0 1.2 1.0



assign (resid 24 and name HD# ) (resid 21 and name HD# ) 3.0 1.2 2.5

!assign (resid 24 and name HD2# ) (resid 21 and name HD1 ) 3.0 1.2 0.5



assign (resid 25 and name HD# ) (resid 22 and name HA  ) 4.0 2.2 2.5

!assign (resid 25 and name HD2# ) (resid 22 and name HA  ) 4.0 2.2 1.0



assign (resid 28 and name HE3  ) (resid 30 and name HA   ) 5.0 3.2 1.0



assign (resid 66 and name HD# ) (resid 63 and name HA  ) 4.0 2.2 2.5

!assign (resid 66 and name HD2# ) (resid 63 and name HA  ) 4.0 2.2 1.0



assign (resid 62 and name HG   ) (resid 58 and name HE3 ) 4.0 2.2 0.5



clas seq



! HN(i)-HN(i+1)



assign (resid 10 and name HN   ) (resid  9 and name HN  ) 4.0 2.2 0.5

assign (resid 18 and name HN   ) (resid 17 and name HN  ) 4.0 2.2 0.5

assign (resid 23 and name HN   ) (resid 22 and name HN  ) 3.0 1.2 0.5

assign (resid 24 and name HN   ) (resid 23 and name HN  ) 3.0 1.2 0.5

assign (resid 25 and name HN   ) (resid 24 and name HN  ) 2.4 0.6 0.5

assign (resid 27 and name HN   ) (resid 26 and name HN  ) 3.0 1.2 0.5

assign (resid 34 and name HN   ) (resid 33 and name HN  ) 3.0 1.2 0.5

assign (resid 35 and name HN   ) (resid 34 and name HN  ) 3.0 1.2 0.5

assign (resid 37 and name HN   ) (resid 36 and name HN  ) 4.0 2.2 0.5

assign (resid 46 and name HN   ) (resid 47 and name HN  ) 2.4 0.6 0.5

assign (resid 47 and name HN   ) (resid 48 and name HN  ) 3.0 1.2 0.5

assign (resid 49 and name HN   ) (resid 50 and name HN  ) 5.0 3.2 0.5

assign (resid 55 and name HN   ) (resid 54 and name HN  ) 3.0 1.2 0.5

assign (resid 56 and name HN   ) (resid 55 and name HN  ) 3.0 1.2 0.5

assign (resid 58 and name HN   ) (resid 57 and name HN  ) 4.0 2.2 0.5

assign (resid 59 and name HN   ) (resid 58 and name HD1 ) 4.0 2.2 0.5

assign (resid 59 and name HN   ) (resid 58 and name HN  ) 3.0 1.2 0.5

assign (resid 59 and name HN   ) (resid 60 and name HN  ) 2.4 0.6 0.5

assign (resid 60 and name HN   ) (resid 61 and name HN  ) 3.0 1.2 0.5

assign (resid 62 and name HN   ) (resid 61 and name HN  ) 3.0 1.2 0.5

assign (resid 63 and name HN   ) (resid 62 and name HN  ) 3.0 1.2 0.5

assign (resid 64 and name HN   ) (resid 63 and name HN  ) 3.0 1.2 0.5

assign (resid 65 and name HN   ) (resid 64 and name HN  ) 3.0 1.2 0.5

assign (resid 66 and name HN   ) (resid 65 and name HN  ) 3.0 1.2 0.5

assign (resid 70 and name HN   ) (resid 71 and name HN  ) 4.0 2.2 0.5



! HA(i)-HN(i+1)



assign (resid  3 and name HA   ) (resid  4 and name HN  ) 4.0 2.2 0.5

assign (resid  4 and name HA   ) (resid  5 and name HN  ) 3.0 1.2 0.5

assign (resid  5 and name HA   ) (resid  6 and name HN  ) 3.0 1.2 0.5

assign (resid  6 and name HA   ) (resid  7 and name HN  ) 3.0 1.2 0.5

assign (resid  8 and name HA   ) (resid  9 and name HN  ) 2.4 0.6 0.5

assign (resid  9 and name HA   ) (resid 10 and name HN  ) 3.0 1.2 0.5

assign (resid 10 and name HA   ) (resid 11 and name HN  ) 3.0 1.2 0.5

assign (resid 11 and name HA   ) (resid 12 and name HN  ) 4.0 2.2 0.5

assign (resid 12 and name HA   ) (resid 13 and name HN  ) 3.0 1.2 0.5

assign (resid 13 and name HA   ) (resid 14 and name HN  ) 3.0 1.2 0.5

assign (resid 14 and name HA1  ) (resid 15 and name HN  ) 2.4 0.8 0.5

assign (resid 14 and name HA2  ) (resid 15 and name HN  ) 2.4 0.8 0.5

assign (resid 15 and name HA   ) (resid 16 and name HN  ) 2.4 0.6 0.5

assign (resid 16 and name HA   ) (resid 17 and name HN  ) 3.0 1.2 0.5

assign (resid 17 and name HA   ) (resid 18 and name HN  ) 3.0 1.2 0.5

assign (resid 19 and name HA   ) (resid 20 and name HN  ) 4.0 2.2 0.5

assign (resid 21 and name HA   ) (resid 22 and name HN  ) 2.4 0.6 0.5

assign (resid 22 and name HA   ) (resid 23 and name HN  ) 3.0 1.2 0.5

assign (resid 23 and name HA   ) (resid 24 and name HN  ) 3.0 1.2 0.5

assign (resid 25 and name HA   ) (resid 26 and name HN  ) 3.0 1.2 0.5

assign (resid 27 and name HA   ) (resid 28 and name HN  ) 3.0 1.2 0.5

assign (resid 28 and name HA   ) (resid 29 and name HN  ) 2.4 0.6 0.5

assign (resid 30 and name HA   ) (resid 31 and name HN  ) 2.4 0.6 0.5

assign (resid 31 and name HA   ) (resid 32 and name HN  ) 2.4 0.6 0.5

assign (resid 32 and name HA   ) (resid 33 and name HN  ) 3.0 1.2 0.5

assign (resid 33 and name HA   ) (resid 34 and name HN  ) 3.0 1.2 0.5

assign (resid 34 and name HA   ) (resid 35 and name HN  ) 3.0 1.2 0.5

assign (resid 35 and name HA   ) (resid 36 and name HN  ) 3.0 1.2 0.5

assign (resid 36 and name HA   ) (resid 37 and name HN  ) 3.0 1.2 0.5

assign (resid 38 and name HA   ) (resid 39 and name HN  ) 2.4 0.6 0.5





assign (resid 39 and name HA#  ) (resid 40 and name HN  ) 3.0 1.2 1.0

!assign (resid 39 and name HA1  ) (resid 40 and name HN  ) 3.0 1.2 0.5

!assign (resid 39 and name HA2  ) (resid 40 and name HN  ) 3.0 1.2 0.5



assign (resid 40 and name HA   ) (resid 41 and name HN  ) 3.0 1.2 0.5

assign (resid 41 and name HA   ) (resid 42 and name HN  ) 2.4 0.6 0.5

assign (resid 42 and name HA   ) (resid 43 and name HN  ) 2.4 0.6 0.5

assign (resid 43 and name HA   ) (resid 44 and name HN  ) 2.4 0.6 0.5

assign (resid 44 and name HA   ) (resid 45 and name HN  ) 3.0 1.2 0.5

assign (resid 47 and name HA1  ) (resid 48 and name HN  ) 4.0 2.2 0.5

assign (resid 47 and name HA2  ) (resid 48 and name HN  ) 4.0 2.2 0.5

assign (resid 48 and name HA   ) (resid 49 and name HN  ) 2.4 0.6 0.5

assign (resid 49 and name HA   ) (resid 50 and name HN  ) 2.4 0.6 0.5

assign (resid 50 and name HA   ) (resid 51 and name HN  ) 2.4 0.6 0.5

assign (resid 51 and name HA   ) (resid 52 and name HN  ) 2.4 0.6 0.5

assign (resid 52 and name HA   ) (resid 53 and name HN  ) 3.0 1.2 0.5

assign (resid 53 and name HA   ) (resid 54 and name HN  ) 2.4 0.6 0.5

assign (resid 54 and name HA   ) (resid 55 and name HN  ) 3.0 1.2 0.5

assign (resid 55 and name HA   ) (resid 56 and name HN  ) 4.0 2.2 0.5

assign (resid 56 and name HA   ) (resid 57 and name HN  ) 3.0 1.2 0.5

assign (resid 57 and name HA   ) (resid 58 and name HN  ) 4.0 2.2 0.5

assign (resid 58 and name HA   ) (resid 59 and name HN  ) 4.0 2.2 0.5

assign (resid 59 and name HA   ) (resid 60 and name HN  ) 3.0 1.2 0.5

assign (resid 60 and name HA   ) (resid 61 and name HN  ) 4.0 2.2 0.5

assign (resid 62 and name HA   ) (resid 63 and name HN  ) 3.0 1.2 0.5

assign (resid 63 and name HA   ) (resid 64 and name HN  ) 3.0 1.2 0.5

assign (resid 64 and name HA   ) (resid 65 and name HN  ) 3.0 1.2 0.5

assign (resid 65 and name HA   ) (resid 66 and name HN  ) 3.0 1.2 0.5

!assign (resid 67 and name HA   ) (resid 68 and name HN  ) 2.4 0.6 0.5

assign (resid 70 and name HA   ) (resid 70 and name HN  ) 2.4 0.6 0.5



! HB(i)-HN(i+1)



! 3 to 4 not observed at 30C

! 4 to 5 not observed at 30C

! 5 to 6 Very weak    at 30C

assign (resid  6 and name HB#  ) (resid  7 and name HN  ) 4.0 2.2 1.5

! 8 to 9 not observed at 30C

assign (resid  9 and name HB#  ) (resid 10 and name HN  ) 4.0 2.2 1.5

assign (resid 10 and name HB1  ) (resid 11 and name HN  ) 4.0 2.2 0.5

assign (resid 10 and name HB2  ) (resid 11 and name HN  ) 4.0 2.2 0.5

assign (resid 11 and name HB1  ) (resid 12 and name HN  ) 4.0 2.2 0.5

assign (resid 13 and name HB#  ) (resid 14 and name HN  ) 2.4 0.6 1.5

assign (resid 15 and name HB1  ) (resid 16 and name HN  ) 3.0 1.2 0.5

assign (resid 15 and name HB2  ) (resid 16 and name HN  ) 3.0 1.2 0.5

assign (resid 16 and name HB#  ) (resid 16 and name HN  ) 5.0 3.2 1.5

assign (resid 19 and name HB#  ) (resid 20 and name HN  ) 3.0 1.2 1.5

!assign (resid 19 and name HB1  ) (resid 20 and name HN  ) 3.0 1.2 0.5



assign (resid 21 and name HB2  ) (resid 22 and name HN  ) 3.0 1.2 0.5

assign (resid 21 and name HB1  ) (resid 22 and name HN  ) 4.0 2.2 0.5

assign (resid 22 and name HB1  ) (resid 23 and name HN  ) 3.0 1.2 0.5

assign (resid 23 and name HB   ) (resid 24 and name HN  ) 4.0 2.2 0.5

assign (resid 25 and name HB2  ) (resid 26 and name HN  ) 4.0 2.2 0.5

assign (resid 25 and name HB1  ) (resid 26 and name HN  ) 4.0 2.2 0.5

assign (resid 26 and name HB1  ) (resid 27 and name HN  ) 3.0 1.2 0.5

assign (resid 26 and name HB2  ) (resid 27 and name HN  ) 3.0 1.2 0.5

assign (resid 27 and name HB1  ) (resid 28 and name HN  ) 3.0 1.2 0.5

assign (resid 27 and name HB2  ) (resid 28 and name HN  ) 3.0 1.2 0.5

assign (resid 28 and name HB1  ) (resid 29 and name HN  ) 3.0 1.2 1.0

assign (resid 28 and name HB2  ) (resid 29 and name HN  ) 3.0 1.2 1.0

assign (resid 30 and name HB1  ) (resid 31 and name HN  ) 4.0 2.2 0.5

assign (resid 31 and name HB   ) (resid 32 and name HN  ) 3.0 1.2 0.5



assign (resid 32 and name HB#  ) (resid 33 and name HN  ) 4.0 2.2 1.5

!assign (resid 32 and name HB2  ) (resid 33 and name HN  ) 4.0 2.2 1.0



assign (resid 33 and name HB#  ) (resid 34 and name HN  ) 4.0 2.2 1.5

!assign (resid 33 and name HB1  ) (resid 34 and name HN  ) 4.0 2.2 1.0



assign (resid 34 and name HB#  ) (resid 35 and name HN  ) 3.0 1.2 1.5

assign (resid 35 and name HB2  ) (resid 36 and name HN  ) 4.0 2.2 0.5

assign (resid 35 and name HB1  ) (resid 36 and name HN  ) 4.0 2.2 0.5

assign (resid 36 and name HB#  ) (resid 37 and name HN  ) 3.0 1.2 1.5

assign (resid 38 and name HB2  ) (resid 39 and name HN  ) 3.0 1.2 0.5

assign (resid 38 and name HB1  ) (resid 39 and name HN  ) 4.0 2.2 0.5

assign (resid 41 and name HB   ) (resid 42 and name HN  ) 4.0 2.2 0.5

assign (resid 42 and name HB2  ) (resid 43 and name HN  ) 4.0 2.2 0.5

assign (resid 42 and name HB1  ) (resid 43 and name HN  ) 3.0 1.2 0.5



assign (resid 43 and name HB#  ) (resid 44 and name HN  ) 3.0 1.2 1.5

!assign (resid 43 and name HB1  ) (resid 44 and name HN  ) 3.0 1.2 0.5



assign (resid 44 and name HB   ) (resid 45 and name HN  ) 3.0 1.2 0.5



assign (resid 46 and name HB1  ) (resid 47 and name HN  ) 3.0 1.2 0.5

assign (resid 48 and name HB2  ) (resid 49 and name HN  ) 4.0 2.2 0.5

assign (resid 49 and name HB1  ) (resid 50 and name HN  ) 4.0 2.2 0.5

assign (resid 51 and name HB1  ) (resid 52 and name HN  ) 4.0 2.2 0.5

assign (resid 51 and name HB2  ) (resid 52 and name HN  ) 4.0 2.2 0.5

assign (resid 52 and name HB#  ) (resid 53 and name HN  ) 3.0 1.2 1.5



assign (resid 54 and name HB1  ) (resid 55 and name HN  ) 4.0 2.2 0.5

!assign (resid 54 and name HB1  ) (resid 55 and name HN  ) 3.0 1.2 0.5

assign (resid 54 and name HB2  ) (resid 55 and name HN  ) 4.0 2.2 0.5



assign (resid 56 and name HB#  ) (resid 57 and name HN  ) 3.0 1.2 1.5

assign (resid 57 and name HB#  ) (resid 58 and name HN  ) 3.0 1.2 1.5

assign (resid 60 and name HB#  ) (resid 61 and name HN  ) 3.0 1.2 1.5

assign (resid 61 and name HB#  ) (resid 62 and name HN  ) 2.4 0.6 1.5

assign (resid 62 and name HB1  ) (resid 63 and name HN  ) 3.0 1.2 0.5

assign (resid 63 and name HB1  ) (resid 64 and name HN  ) 3.0 1.2 0.5

assign (resid 63 and name HB2  ) (resid 64 and name HN  ) 3.0 1.2 0.5



assign (resid 65 and name HB#  ) (resid 66 and name HN  ) 3.0 1.2 1.5

!assign (resid 65 and name HB2  ) (resid 66 and name HN  ) 3.0 1.2 0.5



assign (resid 67 and name HB2  ) (resid 68 and name HN  ) 2.4 0.6 0.5

assign (resid 67 and name HB1  ) (resid 68 and name HN  ) 3.0 1.2 0.5

assign (resid 68 and name HB   ) (resid 69 and name HN  ) 4.0 2.2 0.5



! HG(i)-HN(i+1)



assign (resid  8 and name HG#  ) (resid  9 and name HN  ) 4.0 2.2 1.5

!assign (resid  8 and name HG1  ) (resid  9 and name HN  ) 4.0 2.2 1.0



assign (resid 23 and name HG1# ) (resid 24 and name HN  ) 3.0 1.2 1.0

assign (resid 31 and name HG2# ) (resid 32 and name HN  ) 3.0 1.2 1.0

assign (resid 40 and name HG2# ) (resid 41 and name HN  ) 4.0 2.2 1.0

assign (resid 40 and name HG1# ) (resid 41 and name HN  ) 3.0 1.2 1.0

assign (resid 41 and name HG1# ) (resid 42 and name HN  ) 4.0 2.2 1.0

assign (resid 41 and name HG2# ) (resid 42 and name HN  ) 3.0 1.2 1.0

assign (resid 48 and name HG1  ) (resid 49 and name HN  ) 4.0 2.2 0.5

assign (resid 48 and name HG2  ) (resid 49 and name HN  ) 4.0 2.2 0.5

assign (resid 49 and name HG#  ) (resid 50 and name HN  ) 4.0 2.2 1.5

assign (resid 50 and name HG2# ) (resid 51 and name HN  ) 4.0 2.2 1.0

assign (resid 50 and name HG1# ) (resid 51 and name HN  ) 3.0 1.2 1.0

!assign (resid 59 and name HG2# ) (resid 58 and name HD1 ) 3.0 1.2 1.0

assign (resid 59 and name HG2# ) (resid 58 and name HE1 ) 4.0 2.2 1.0

assign (resid 59 and name HG2# ) (resid 58 and name HE3 ) 3.0 1.2 1.0

assign (resid 59 and name HG2# ) (resid 58 and name HN  ) 4.0 2.2 1.0

assign (resid 59 and name HG2# ) (resid 58 and name HZ3 ) 3.0 1.2 1.0

assign (resid 59 and name HG1# ) (resid 60 and name HN  ) 4.0 2.2 1.0

assign (resid 59 and name HG2# ) (resid 60 and name HN  ) 4.0 2.2 1.0

assign (resid 67 and name HG#  ) (resid 68 and name HN  ) 4.0 2.2 1.5

assign (resid 68 and name HG1# ) (resid 69 and name HN  ) 3.0 1.2 1.0

assign (resid 68 and name HG2# ) (resid 69 and name HN  ) 3.0 1.2 1.0



! HD(i)-HN(i+1)



assign (resid 24 and name HD# ) (resid 25 and name HN  ) 3.0 1.2 0.5

!assign (resid 24 and name HD2# ) (resid 25 and name HN  ) 3.0 1.2 0.5

assign (resid 25 and name HD1# ) (resid 26 and name HN  ) 3.0 1.2 0.5

assign (resid 34 and name HD# ) (resid 35 and name HN  ) 4.0 2.2 1.5

!assign (resid 34 and name HD1# ) (resid 35 and name HN  ) 4.0 2.2 1.0

assign (resid 38 and name HD#  ) (resid 37 and name HN  ) 4.0 2.2 1.5

!assign (resid 38 and name HD2  ) (resid 37 and name HN  ) 4.0 2.2 1.0

assign (resid 43 and name HD#  ) (resid 44 and name HN  ) 5.0 3.2 2.5

assign (resid 54 and name HD#  ) (resid 55 and name HN  ) 4.0 2.2 1.5

assign (resid 62 and name HD1# ) (resid 63 and name HN  ) 4.0 2.2 1.0

assign (resid 62 and name HD2# ) (resid 63 and name HN  ) 5.0 3.2 1.0





! Other sequential



assign (resid  6 and name HA   ) (resid  5 and name HE3 ) 4.0 2.2 0.5

assign (resid  8 and name HD#  ) (resid  7 and name HA  ) 3.0 1.2 1.5

!assign (resid  8 and name HD1  ) (resid  7 and name HA  ) 3.0 1.2 0.5

!assign (resid 14 and name HA#  ) (resid 15 and name HD# ) 4.0 2.2 2.0

assign (resid 19 and name HD1  ) (resid 18 and name HA  ) 2.4 0.6 0.5

assign (resid 19 and name HD2  ) (resid 18 and name HA  ) 2.4 0.6 0.5

assign (resid 20 and name HB1  ) (resid 21 and name HD1 ) 4.0 2.2 0.5

assign (resid 20 and name HB1  ) (resid 21 and name HD2 ) 4.0 2.2 0.5

assign (resid 21 and name HD1  ) (resid 20 and name HA  ) 3.0 1.2 0.5



assign (resid 21 and name HD2  ) (resid 20 and name HA  ) 3.0 1.2 0.5

!assign (resid 21 and name HD2  ) (resid 20 and name HA  ) 2.4 0.6 0.3



assign (resid 27 and name HA   ) (resid 28 and name HD1 ) 3.0 1.2 0.5

assign (resid 28 and name HE3  ) (resid 29 and name HA  ) 3.0 1.2 1.5

assign (resid 28 and name HA   ) (resid 29 and name HD# ) 4.0 2.2 2.8

assign (resid 29 and name HB1  ) (resid 30 and name HD# ) 3.0 1.2 1.5

assign (resid 29 and name HB2  ) (resid 30 and name HD# ) 3.0 1.2 1.5

!assign (resid 29 and name HB1  ) (resid 30 and name HD2 ) 3.0 1.2 0.5

!assign (resid 29 and name HB2  ) (resid 30 and name HD2 ) 3.0 1.2 0.5

assign (resid 30 and name HD1  ) (resid 29 and name HA  ) 3.0 1.2 0.5

assign (resid 30 and name HD2  ) (resid 29 and name HA  ) 3.0 1.2 0.5

assign (resid 42 and name HD#  ) (resid 43 and name HN  ) 5.0 3.2 2.5

assign (resid 44 and name HG2# ) (resid 43 and name HA  ) 4.0 2.2 1.0

assign (resid 45 and name HD#  ) (resid 44 and name HA  ) 4.0 2.2 1.5

assign (resid 50 and name HG2# ) (resid 49 and name HA  ) 4.0 1.2 1.0

assign (resid 59 and name HA   ) (resid 58 and name HE3 ) 3.0 1.2 0.5

assign (resid 59 and name HA   ) (resid 58 and name HZ3 ) 4.0 2.2 0.5

assign (resid 66 and name HB1  ) (resid 67 and name HD1 ) 3.0 1.2 0.5

assign (resid 66 and name HB1  ) (resid 67 and name HD2 ) 3.0 1.2 0.5

assign (resid 67 and name HD1  ) (resid 66 and name HA  ) 3.0 1.2 0.5

!assign (resid 67 and name HD1  ) (resid 66 and name HA  ) 2.4 0.6 0.3

assign (resid 67 and name HD2  ) (resid 66 and name HA  ) 3.0 1.2 0.5



clas intra



! HA-HN (i=j)



assign (resid  3 and name HA   ) (resid  3 and name HN  ) 3.0 1.2 0.5

assign (resid  5 and name HA   ) (resid  5 and name HN  ) 3.0 1.2 0.5

assign (resid  6 and name HA   ) (resid  6 and name HN  ) 4.0 2.2 1.0

assign (resid  7 and name HA   ) (resid  7 and name HN  ) 3.0 1.2 0.5

assign (resid  9 and name HA   ) (resid  9 and name HN  ) 3.0 1.2 0.5

assign (resid 10 and name HA   ) (resid 10 and name HN  ) 3.0 1.2 0.5

assign (resid 11 and name HA   ) (resid 11 and name HN  ) 4.0 2.2 1.0

assign (resid 13 and name HA   ) (resid 13 and name HN  ) 4.0 2.2 0.5

assign (resid 14 and name HA#  ) (resid 14 and name HN  ) 3.0 1.2 1.5

assign (resid 15 and name HA   ) (resid 15 and name HN  ) 4.0 2.2 1.0

assign (resid 16 and name HA   ) (resid 16 and name HN  ) 3.0 1.2 0.5

assign (resid 17 and name HA   ) (resid 17 and name HN  ) 3.0 1.2 0.5

assign (resid 18 and name HA   ) (resid 18 and name HN  ) 3.0 1.2 0.5

assign (resid 20 and name HA   ) (resid 20 and name HN  ) 4.0 2.2 0.5

assign (resid 22 and name HA   ) (resid 22 and name HN  ) 2.4 0.6 0.5

assign (resid 23 and name HA   ) (resid 23 and name HN  ) 2.4 0.6 0.5

assign (resid 24 and name HA   ) (resid 24 and name HN  ) 3.0 1.2 0.5

assign (resid 25 and name HA   ) (resid 25 and name HN  ) 4.0 2.2 0.5

assign (resid 27 and name HA   ) (resid 27 and name HN  ) 3.0 1.2 0.5

assign (resid 28 and name HA   ) (resid 28 and name HN  ) 3.0 1.2 0.5

assign (resid 29 and name HA   ) (resid 29 and name HN  ) 3.0 1.2 0.5

assign (resid 31 and name HA   ) (resid 31 and name HN  ) 3.0 1.2 0.5

assign (resid 32 and name HA   ) (resid 32 and name HN  ) 3.0 1.2 0.5

assign (resid 33 and name HA   ) (resid 33 and name HN  ) 3.0 1.2 0.5

assign (resid 35 and name HA   ) (resid 35 and name HN  ) 3.0 1.2 0.5

assign (resid 36 and name HA   ) (resid 36 and name HN  ) 3.0 1.2 0.5



assign (resid 39 and name HA#  ) (resid 39 and name HN  ) 3.0 1.2 1.5

!assign (resid 39 and name HA1  ) (resid 39 and name HN  ) 3.0 1.2 0.5



assign (resid 41 and name HA   ) (resid 41 and name HN  ) 3.0 1.2 0.5

assign (resid 42 and name HA   ) (resid 42 and name HN  ) 3.0 1.2 0.5

assign (resid 43 and name HA   ) (resid 43 and name HN  ) 3.0 1.2 0.5

assign (resid 44 and name HA   ) (resid 44 and name HN  ) 4.0 2.2 0.5

assign (resid 45 and name HA   ) (resid 45 and name HN  ) 3.0 1.2 0.5

assign (resid 46 and name HA   ) (resid 46 and name HN  ) 4.0 2.2 0.5

assign (resid 47 and name HA1  ) (resid 47 and name HN  ) 3.0 1.2 0.5

assign (resid 47 and name HA2  ) (resid 47 and name HN  ) 3.0 1.2 0.5

assign (resid 48 and name HA   ) (resid 48 and name HN  ) 3.0 1.2 0.5

assign (resid 49 and name HA   ) (resid 49 and name HN  ) 3.0 1.2 0.5

assign (resid 50 and name HA   ) (resid 50 and name HN  ) 3.0 1.2 0.5

assign (resid 51 and name HA   ) (resid 51 and name HN  ) 3.0 1.2 0.5

assign (resid 52 and name HA   ) (resid 52 and name HN  ) 3.0 1.2 0.5

assign (resid 53 and name HA   ) (resid 53 and name HN  ) 3.0 1.2 0.5

assign (resid 54 and name HA   ) (resid 54 and name HN  ) 3.0 1.2 0.5

assign (resid 55 and name HA   ) (resid 55 and name HN  ) 3.0 1.2 0.5

assign (resid 56 and name HA   ) (resid 56 and name HN  ) 3.0 1.2 0.5

assign (resid 57 and name HA   ) (resid 57 and name HN  ) 3.0 1.2 0.5

assign (resid 58 and name HA   ) (resid 58 and name HN  ) 3.0 1.2 0.5

assign (resid 59 and name HA   ) (resid 59 and name HN  ) 3.0 1.2 0.5

assign (resid 60 and name HA   ) (resid 60 and name HN  ) 3.0 1.2 0.5

assign (resid 61 and name HA   ) (resid 61 and name HN  ) 3.0 1.2 0.5

assign (resid 63 and name HA   ) (resid 63 and name HN  ) 3.0 1.2 0.5

assign (resid 64 and name HA   ) (resid 64 and name HN  ) 3.0 1.2 0.5

assign (resid 65 and name HA   ) (resid 65 and name HN  ) 3.0 1.2 0.5

assign (resid 66 and name HA   ) (resid 66 and name HN  ) 3.0 1.2 0.5

assign (resid 68 and name HA   ) (resid 68 and name HN  ) 3.0 1.2 0.5

assign (resid 69 and name HA   ) (resid 69 and name HN  ) 2.4 0.6 0.5

assign (resid 71 and name HA   ) (resid 71 and name HN  ) 3.0 1.2 0.5



! HN-HB (i=j)



assign (resid  3 and name HB#  ) (resid  3 and name HN  ) 2.4 0.6 1.5

assign (resid  4 and name HB#  ) (resid  4 and name HN  ) 4.0 2.2 1.5

assign (resid  5 and name HB#  ) (resid  5 and name HN  ) 3.0 1.2 1.5

assign (resid  9 and name HB#  ) (resid  9 and name HN  ) 3.0 1.2 1.5

assign (resid  6 and name HB1  ) (resid  6 and name HN  ) 4.0 2.2 0.5

assign (resid  6 and name HB2  ) (resid  6 and name HN  ) 4.0 2.2 0.5



assign (resid 10 and name HB#  ) (resid 10 and name HN  ) 3.0 1.2 1.5

!assign (resid 10 and name HB2  ) (resid 10 and name HN  ) 3.0 1.2 0.5



assign (resid 11 and name HB1  ) (resid 11 and name HN  ) 4.0 2.2 0.5

assign (resid 11 and name HB2  ) (resid 11 and name HN  ) 3.0 1.2 0.5

assign (resid 13 and name HB#  ) (resid 13 and name HN  ) 3.0 1.2 1.5

assign (resid 15 and name HB2  ) (resid 15 and name HN  ) 3.0 1.2 0.5

assign (resid 15 and name HB1  ) (resid 15 and name HN  ) 4.0 2.2 0.5

assign (resid 16 and name HB1  ) (resid 16 and name HN  ) 3.0 1.2 0.5

assign (resid 16 and name HB2  ) (resid 16 and name HN  ) 3.0 1.2 0.5

assign (resid 17 and name HB#  ) (resid 17 and name HN  ) 3.5 1.7 1.5

assign (resid 20 and name HB1  ) (resid 20 and name HN  ) 4.0 2.2 0.5

assign (resid 20 and name HB2  ) (resid 20 and name HN  ) 3.0 1.2 0.5

assign (resid 22 and name HB1  ) (resid 22 and name HN  ) 2.4 0.6 0.3

assign (resid 23 and name HB   ) (resid 23 and name HN  ) 2.4 0.6 0.5

assign (resid 25 and name HB2  ) (resid 25 and name HN  ) 3.0 1.2 0.5

assign (resid 25 and name HB1  ) (resid 25 and name HN  ) 3.0 1.2 0.5

assign (resid 26 and name HB1  ) (resid 26 and name HN  ) 4.0 2.2 0.5

assign (resid 26 and name HB2  ) (resid 26 and name HN  ) 4.0 2.2 0.5

assign (resid 27 and name HB1  ) (resid 27 and name HN  ) 4.0 2.2 0.5

assign (resid 27 and name HB2  ) (resid 27 and name HN  ) 4.0 2.2 0.5



assign (resid 28 and name HB#  ) (resid 28 and name HN  ) 4.0 2.2 1.0

!assign (resid 28 and name HB2  ) (resid 28 and name HN  ) 4.0 2.2 1.0



assign (resid 32 and name HB1  ) (resid 32 and name HN  ) 3.0 1.2 0.5

assign (resid 32 and name HB2  ) (resid 32 and name HN  ) 3.0 1.2 0.5

assign (resid 33 and name HB1  ) (resid 33 and name HN  ) 3.0 1.2 0.5

assign (resid 33 and name HB2  ) (resid 33 and name HN  ) 3.0 1.2 0.5

assign (resid 34 and name HB#  ) (resid 34 and name HN  ) 2.4 0.6 1.5

assign (resid 35 and name HB1  ) (resid 35 and name HN  ) 4.0 2.2 0.5

assign (resid 35 and name HB2  ) (resid 35 and name HN  ) 3.0 1.2 0.5

assign (resid 36 and name HB#  ) (resid 36 and name HN  ) 3.0 1.2 1.5

assign (resid 37 and name HB#  ) (resid 37 and name HN  ) 3.0 1.2 1.5

assign (resid 40 and name HB   ) (resid 40 and name HN  ) 3.0 1.2 0.5

assign (resid 41 and name HB   ) (resid 41 and name HN  ) 3.0 1.2 0.5

assign (resid 42 and name HB2  ) (resid 42 and name HN  ) 3.0 1.2 0.5

assign (resid 42 and name HB1  ) (resid 42 and name HN  ) 4.0 2.2 0.5



assign (resid 43 and name HB#  ) (resid 43 and name HN  ) 3.0 1.2 1.5

!assign (resid 43 and name HB1  ) (resid 43 and name HN  ) 3.0 1.2 0.5



assign (resid 45 and name HB1  ) (resid 45 and name HN  ) 4.0 2.2 0.5

assign (resid 46 and name HB1  ) (resid 46 and name HN  ) 3.0 1.2 0.5

assign (resid 46 and name HB2  ) (resid 46 and name HN  ) 3.0 1.2 0.5

assign (resid 48 and name HB1  ) (resid 48 and name HN  ) 4.0 2.2 0.5

assign (resid 48 and name HB2  ) (resid 48 and name HN  ) 3.0 1.2 0.5

assign (resid 49 and name HB1  ) (resid 49 and name HN  ) 4.0 2.2 0.5

assign (resid 49 and name HB2  ) (resid 49 and name HN  ) 3.0 1.2 0.5

assign (resid 50 and name HB   ) (resid 50 and name HN  ) 3.0 1.2 0.5

assign (resid 51 and name HB1  ) (resid 51 and name HN  ) 4.0 2.2 0.5

assign (resid 51 and name HB2  ) (resid 51 and name HN  ) 3.0 1.2 0.5

assign (resid 52 and name HB#  ) (resid 52 and name HN  ) 3.0 1.2 0.5

assign (resid 53 and name HB1  ) (resid 53 and name HN  ) 4.0 2.2 0.5

assign (resid 53 and name HB2  ) (resid 53 and name HN  ) 3.0 1.2 0.5



assign (resid 54 and name HB#  ) (resid 54 and name HN  ) 2.4 0.6 1.5

!assign (resid 54 and name HB1  ) (resid 54 and name HN  ) 2.4 0.6 0.3

!assign (resid 54 and name HB2  ) (resid 54 and name HN  ) 3.0 1.2 0.5

assign (resid 55 and name HB1  ) (resid 55 and name HN  ) 4.0 2.2 0.5

assign (resid 55 and name HB2  ) (resid 55 and name HN  ) 3.0 1.2 0.5

assign (resid 57 and name HB#  ) (resid 57 and name HN  ) 3.0 1.2 1.5

assign (resid 58 and name HB1  ) (resid 58 and name HN  ) 2.4 0.6 0.5

assign (resid 58 and name HB2  ) (resid 58 and name HN  ) 4.0 2.2 0.5

assign (resid 59 and name HB   ) (resid 59 and name HN  ) 2.4 0.6 0.5



assign (resid 60 and name HB#  ) (resid 60 and name HN  ) 2.4 0.6 1.5

!assign (resid 60 and name HB2  ) (resid 60 and name HN  ) 2.4 0.6 0.3



assign (resid 62 and name HB1  ) (resid 62 and name HN  ) 4.0 2.2 0.5

assign (resid 62 and name HB2  ) (resid 62 and name HN  ) 2.4 0.6 0.5

assign (resid 63 and name HB#  ) (resid 63 and name HN  ) 2.4 0.6 1.5

assign (resid 64 and name HB#  ) (resid 64 and name HN  ) 2.4 0.6 1.5

assign (resid 65 and name HB1  ) (resid 65 and name HN  ) 3.0 1.2 0.5

assign (resid 65 and name HB2  ) (resid 65 and name HN  ) 3.0 1.2 0.5

assign (resid 66 and name HB1  ) (resid 66 and name HN  ) 4.0 2.2 0.5

assign (resid 66 and name HB2  ) (resid 66 and name HN  ) 3.0 1.2 0.5

assign (resid 68 and name HB   ) (resid 68 and name HN  ) 3.0 1.2 0.5

assign (resid 69 and name HB   ) (resid 69 and name HN  ) 3.0 1.2 0.5



! HN-HG (i=j)



assign (resid 16 and name HG#  ) (resid 16 and name HN  ) 4.0 2.2 1.5

assign (resid 17 and name HG#  ) (resid 17 and name HN  ) 4.0 2.2 1.0

assign (resid 18 and name HG#  ) (resid 18 and name HN  ) 2.4 0.6 1.5

assign (resid 23 and name HG1# ) (resid 23 and name HN  ) 2.4 0.6 1.0

assign (resid 23 and name HG2# ) (resid 23 and name HN  ) 4.0 2.2 1.0

assign (resid 31 and name HG2# ) (resid 31 and name HN  ) 3.0 1.2 1.0

assign (resid 33 and name HG#  ) (resid 33 and name HN  ) 4.0 2.2 1.5

assign (resid 40 and name HG2# ) (resid 40 and name HN  ) 3.0 1.2 1.0

assign (resid 40 and name HG1# ) (resid 40 and name HN  ) 4.0 2.2 1.0

assign (resid 46 and name HG#  ) (resid 46 and name HN  ) 3.0 1.2 1.5

!assign (resid 46 and name HG2  ) (resid 46 and name HN  ) 3.0 1.2 0.5

assign (resid 48 and name HG#  ) (resid 48 and name HN  ) 4.0 2.2 1.5

!assign (resid 48 and name HG1  ) (resid 48 and name HN  ) 4.0 2.2 1.0

assign (resid 49 and name HG1  ) (resid 49 and name HN  ) 4.0 2.2 0.5

assign (resid 49 and name HG2  ) (resid 49 and name HN  ) 4.0 2.2 0.5

!assign (resid 49 and name HG2  ) (resid 49 and name HN  ) 3.0 1.2 0.5

assign (resid 49 and name HN   ) (resid 49 and name HB1 ) 3.0 1.2 0.5

assign (resid 50 and name HG2# ) (resid 50 and name HN  ) 3.0 1.2 1.0

assign (resid 50 and name HG1# ) (resid 50 and name HN  ) 4.0 2.2 1.0

assign (resid 59 and name HG1# ) (resid 59 and name HN  ) 4.0 2.2 1.0

assign (resid 59 and name HG2# ) (resid 59 and name HN  ) 3.0 1.2 1.0

assign (resid 60 and name HG#  ) (resid 60 and name HN  ) 3.0 1.2 1.5

assign (resid 61 and name HG#  ) (resid 61 and name HN  ) 4.0 2.2 1.5

assign (resid 63 and name HG#  ) (resid 63 and name HN  ) 2.4 0.8 1.5

assign (resid 64 and name HG#  ) (resid 64 and name HN  ) 4.0 2.2 1.5

!assign (resid 64 and name HG1  ) (resid 64 and name HN  ) 4.0 2.2 1.0

assign (resid 65 and name HG1  ) (resid 65 and name HN  ) 3.0 1.2 0.5

assign (resid 65 and name HG2  ) (resid 65 and name HN  ) 3.0 1.2 0.5

assign (resid 68 and name HG1# ) (resid 68 and name HN  ) 4.0 2.2 1.0

assign (resid 68 and name HG2# ) (resid 68 and name HN  ) 4.0 2.2 1.0

assign (resid 69 and name HG2# ) (resid 69 and name HN  ) 3.0 1.2 1.0



! HN-HD# (i=j)



assign (resid  5 and name HD1  ) (resid  5 and name HE1 ) 2.4 0.6 0.5

assign (resid 18 and name HD#  ) (resid 18 and name HN  ) 4.0 2.2 1.5

assign (resid 20 and name HD1# ) (resid 20 and name HN  ) 4.0 2.2 1.0

assign (resid 24 and name HD# ) (resid 24 and name HN  ) 3.0 1.2 2.5

!assign (resid 24 and name HD2# ) (resid 24 and name HN  ) 3.0 1.2 0.5

assign (resid 25 and name HD2# ) (resid 25 and name HN  ) 4.0 2.2 1.0

assign (resid 25 and name HD1# ) (resid 25 and name HN  ) 4.0 2.2 1.0

assign (resid 28 and name HD1  ) (resid 28 and name HE1 ) 2.4 0.6 0.5

assign (resid 28 and name HD1  ) (resid 28 and name HN  ) 3.0 1.2 0.5

assign (resid 34 and name HD1# ) (resid 34 and name HN  ) 3.0 1.2 1.0

assign (resid 34 and name HD2# ) (resid 34 and name HN  ) 3.0 1.2 1.0

assign (resid 43 and name HD1# ) (resid 43 and name HN  ) 4.0 2.2 1.0

assign (resid 43 and name HD2# ) (resid 43 and name HN  ) 4.0 2.2 1.0

assign (resid 58 and name HD1  ) (resid 58 and name HE1 ) 2.4 0.6 0.5

assign (resid 58 and name HD1  ) (resid 58 and name HN  ) 2.4 0.6 0.5



! HN-HE (i=j)



assign (resid 28 and name HE1  ) (resid 28 and name HN  ) 4.0 2.2 0.5







! Intraresidue side-chain-side-chain



assign (resid  5 and name HA   ) (resid  5 and name HE3 ) 4.0 2.2 0.5

assign (resid  5 and name HB#  ) (resid  5 and name HA  ) 3.0 1.2 0.5

assign (resid  5 and name HZ2  ) (resid  5 and name HE1 ) 3.0 1.2 0.5



assign (resid  6 and name HB#  ) (resid  6 and name HA  ) 4.0 2.2 1.5

!assign (resid  6 and name HB2  ) (resid  6 and name HA  ) 4.0 2.2 1.0



assign (resid 10 and name HB#  ) (resid 10 and name HA  ) 3.0 1.2 1.5

!assign (resid 10 and name HB1  ) (resid 10 and name HA  ) 3.0 1.2 0.5

!assign (resid 10 and name HB2  ) (resid 10 and name HA  ) 2.4 0.6 0.3

assign (resid 10 and name HD#  ) (resid 10 and name HA  ) 4.0 2.2 1.5

assign (resid 10 and name HG#  ) (resid 10 and name HA  ) 4.0 2.2 1.5



assign (resid 11 and name HB2  ) (resid 11 and name HA  ) 3.0 1.2 0.5

assign (resid 11 and name HB1  ) (resid 11 and name HA  ) 3.0 1.2 0.5



assign (resid 15 and name HA   ) (resid 15 and name HD# ) 2.4 0.6 2.5

assign (resid 15 and name HB2  ) (resid 15 and name HA  ) 4.0 2.2 0.5

assign (resid 15 and name HB2  ) (resid 15 and name HD# ) 3.0 1.2 2.5

assign (resid 15 and name HB1  ) (resid 15 and name HA  ) 2.4 1.2 0.5

assign (resid 15 and name HB1  ) (resid 15 and name HD# ) 3.0 1.2 2.5



assign (resid 16 and name HB2  ) (resid 16 and name HA  ) 2.4 0.6 0.5

assign (resid 16 and name HB1  ) (resid 16 and name HA  ) 3.0 1.2 0.5

assign (resid 16 and name HG#  ) (resid 16 and name HA  ) 3.0 1.2 1.5



assign (resid 17 and name HG#  ) (resid 17 and name HA  ) 4.0 2.2 1.5



assign (resid 18 and name HG#  ) (resid 18 and name HA  ) 3.0 1.2 1.5



assign (resid 20 and name HB1  ) (resid 20 and name HA  ) 3.0 1.2 0.5

assign (resid 20 and name HB2  ) (resid 20 and name HA  ) 4.0 2.2 0.5



assign (resid 21 and name HB1  ) (resid 21 and name HA  ) 3.0 1.2 0.5



assign (resid 22 and name HB1  ) (resid 22 and name HA  ) 4.0 2.2 0.5

assign (resid 22 and name HB2  ) (resid 22 and name HA  ) 3.0 1.2 0.5

assign (resid 22 and name HG#  ) (resid 22 and name HA  ) 3.0 1.2 1.5



assign (resid 23 and name HB   ) (resid 23 and name HA  ) 2.4 0.6 0.5

assign (resid 23 and name HG1# ) (resid 23 and name HA  ) 3.0 1.2 1.0

assign (resid 23 and name HG2# ) (resid 23 and name HA  ) 2.4 0.6 1.0



assign (resid 25 and name HB2  ) (resid 25 and name HA  ) 3.0 1.2 0.5

assign (resid 25 and name HB1  ) (resid 25 and name HA  ) 4.0 2.2 0.5

assign (resid 25 and name HB2  ) (resid 25 and name HD1# ) 3.0 1.2 0.5

assign (resid 25 and name HD2# ) (resid 25 and name HA  ) 4.0 2.2 1.0

assign (resid 25 and name HD1# ) (resid 25 and name HA  ) 2.4 0.6 1.0



assign (resid 27 and name HB1  ) (resid 27 and name HA  ) 2.4 0.6 0.5

assign (resid 27 and name HB2  ) (resid 27 and name HA  ) 2.4 0.6 0.5



assign (resid 28 and name HA   ) (resid 28 and name HD1 ) 4.0 2.2 0.5

assign (resid 28 and name HB1  ) (resid 28 and name HA  ) 2.4 0.6 0.5

assign (resid 28 and name HB2  ) (resid 28 and name HA  ) 2.4 0.6 0.5

assign (resid 28 and name HB#  ) (resid 28 and name HE3 ) 3.0 1.2 1.5

!assign (resid 28 and name HB1  ) (resid 28 and name HE3 ) 3.0 1.2 0.5



!*** Could be an NOE to M63 HA

!assign (resid 28 and name HB#  ) (resid 28 and name HZ2 ) 4.0 2.2 1.5

!assign (resid 28 and name HB2  ) (resid 28 and name HZ2 ) 4.0 2.2 1.0

assign (resid 28 and name HZ2  ) (resid 28 and name HE1 ) 2.4 0.6 0.5



assign (resid 29 and name HA   ) (resid 29 and name HD# ) 3.0 1.2 2.8

assign (resid 29 and name HA   ) (resid 29 and name HE# ) 4.0 2.2 2.8

assign (resid 29 and name HB1  ) (resid 29 and name HA  ) 3.0 1.2 0.5

assign (resid 29 and name HB2  ) (resid 29 and name HA  ) 3.0 1.2 0.5



assign (resid 29 and name HB1  ) (resid 29 and name HD# ) 3.0 1.2 2.8

assign (resid 29 and name HB1  ) (resid 29 and name HE# ) 4.0 2.2 2.8

assign (resid 29 and name HB2  ) (resid 29 and name HD# ) 3.0 1.2 2.8



assign (resid 30 and name HB1  ) (resid 30 and name HA  ) 3.0 1.2 0.5

assign (resid 30 and name HB2  ) (resid 30 and name HA  ) 3.0 1.2 0.5

assign (resid 30 and name HG#  ) (resid 30 and name HA  ) 4.0 2.2 1.5

!assign (resid 30 and name HG#  ) (resid 30 and name HD2 ) 3.0 1.2 0.5



assign (resid 31 and name HA   ) (resid 31 and name HB  ) 2.4 0.6 0.5

assign (resid 31 and name HG2# ) (resid 31 and name HA  ) 2.4 0.6 1.5

assign (resid 31 and name HG2# ) (resid 31 and name HB  ) 2.4 0.6 1.5



!assign (resid 32 and name HB1  ) (resid 32 and name HB2 ) 2.4 0.6 0.3



assign (resid 33 and name HB1  ) (resid 33 and name HA  ) 3.0 1.2 0.5



assign (resid 34 and name HB#  ) (resid 34 and name HA  ) 2.4 0.8 1.5



assign (resid 35 and name HB1  ) (resid 35 and name HA  ) 3.0 1.2 0.5

assign (resid 35 and name HB2  ) (resid 35 and name HA  ) 3.0 1.2 0.5



assign (resid 36 and name HB#  ) (resid 36 and name HA  ) 2.4 0.8 1.5



assign (resid 37 and name HB#  ) (resid 37 and name HA  ) 3.0 1.2 1.5



assign (resid 38 and name HB2  ) (resid 38 and name HA  ) 3.0 1.2 0.5

assign (resid 38 and name HB1  ) (resid 38 and name HA  ) 3.0 1.2 0.5

assign (resid 38 and name HB1  ) (resid 38 and name HD# ) 3.0 1.2 1.5

!assign (resid 38 and name HB1  ) (resid 38 and name HD2 ) 3.0 1.2 0.5

assign (resid 38 and name HG#  ) (resid 38 and name HA  ) 3.0 1.2 1.5



assign (resid 40 and name HB   ) (resid 40 and name HA  ) 3.0 1.2 0.5

assign (resid 40 and name HG2# ) (resid 40 and name HA  ) 3.0 1.2 1.0

assign (resid 40 and name HG1# ) (resid 40 and name HA  ) 3.0 1.2 1.0



assign (resid 41 and name HB   ) (resid 41 and name HA  ) 3.0 1.2 0.5

assign (resid 41 and name HG1# ) (resid 41 and name HA  ) 3.0 1.2 1.0

assign (resid 41 and name HG2# ) (resid 41 and name HA  ) 3.0 1.2 1.0



assign (resid 42 and name HB1  ) (resid 42 and name HA  ) 2.4 0.8 0.5

assign (resid 42 and name HB2  ) (resid 42 and name HA  ) 4.0 2.2 0.5

assign (resid 42 and name HA   ) (resid 42 and name HD# ) 2.4 0.6 2.5

assign (resid 42 and name HB2  ) (resid 42 and name HD# ) 3.0 1.2 2.5

assign (resid 42 and name HB2  ) (resid 42 and name HE# ) 4.0 2.2 2.5

assign (resid 42 and name HB1  ) (resid 42 and name HD# ) 3.0 1.2 2.5



assign (resid 43 and name HD# ) (resid 43 and name HA  ) 3.0 1.2 2.5

!assign (resid 43 and name HD2# ) (resid 43 and name HA  ) 3.0 1.2 0.5



assign (resid 44 and name HB   ) (resid 44 and name HA  ) 2.4 0.6 0.5

assign (resid 44 and name HG2# ) (resid 44 and name HA  ) 2.4 0.6 1.0



assign (resid 45 and name HB2  ) (resid 45 and name HA  ) 3.0 1.2 0.5

assign (resid 45 and name HB1  ) (resid 45 and name HA  ) 3.0 1.2 0.5

assign (resid 45 and name HG2  ) (resid 45 and name HA  ) 3.0 1.2 0.5

assign (resid 45 and name HG1  ) (resid 45 and name HA  ) 3.0 1.2 0.5



assign (resid 46 and name HB1  ) (resid 46 and name HA  ) 4.0 2.2 0.5

assign (resid 46 and name HB2  ) (resid 46 and name HA  ) 2.4 0.6 0.5



assign (resid 48 and name HB1  ) (resid 48 and name HA  ) 2.4 1.2 0.5

assign (resid 48 and name HB2  ) (resid 48 and name HA  ) 4.0 2.2 0.5

assign (resid 48 and name HG1  ) (resid 48 and name HA  ) 3.0 1.2 0.5

assign (resid 48 and name HG2  ) (resid 48 and name HA  ) 3.0 1.2 0.5



assign (resid 49 and name HB1  ) (resid 49 and name HA  ) 3.0 1.2 0.5

assign (resid 49 and name HB2  ) (resid 49 and name HA  ) 4.0 2.2 0.5

assign (resid 49 and name HG1  ) (resid 49 and name HA  ) 3.0 1.2 0.5

assign (resid 49 and name HG2  ) (resid 49 and name HA  ) 3.0 1.2 0.5



assign (resid 50 and name HB   ) (resid 50 and name HA  ) 3.0 1.2 0.5

assign (resid 50 and name HG2# ) (resid 50 and name HA  ) 3.0 1.2 1.5



assign (resid 51 and name HB1  ) (resid 51 and name HA  ) 2.4 0.6 0.5

assign (resid 51 and name HB2  ) (resid 51 and name HA  ) 4.0 2.2 0.5



assign (resid 52 and name HB#  ) (resid 52 and name HA  ) 2.4 0.6 1.5



assign (resid 53 and name HB1  ) (resid 53 and name HA  ) 2.4 0.6 0.5

assign (resid 53 and name HB2  ) (resid 53 and name HA  ) 3.0 1.2 0.5



assign (resid 54 and name HB1  ) (resid 54 and name HA  ) 3.0 1.2 0.5

assign (resid 54 and name HB2  ) (resid 54 and name HA  ) 3.0 1.2 0.5



assign (resid 55 and name HB1  ) (resid 55 and name HA  ) 2.4 0.6 0.5

assign (resid 55 and name HB2  ) (resid 55 and name HA  ) 2.4 0.6 0.5



assign (resid 56 and name HB#  ) (resid 56 and name HA  ) 3.0 1.2 1.5

assign (resid 56 and name HG#  ) (resid 56 and name HA  ) 3.0 1.2 1.5



assign (resid 57 and name HB#  ) (resid 57 and name HA  ) 2.4 0.6 1.5



assign (resid 58 and name HB1  ) (resid 58 and name HA  ) 2.4 0.6 0.5

assign (resid 58 and name HB2  ) (resid 58 and name HA  ) 2.4 0.6 0.5

assign (resid 58 and name HA   ) (resid 58 and name HD1 ) 4.0 2.2 0.5



!assign (resid 58 and name HA   ) (resid 58 and name HE3 ) 4.0 2.2 0.5



assign (resid 58 and name HB1  ) (resid 58 and name HE3 ) 4.0 2.2 0.5

assign (resid 58 and name HB1  ) (resid 58 and name HD1 ) 3.0 1.2 0.5

assign (resid 58 and name HB2  ) (resid 58 and name HD1 ) 4.0 2.2 0.5

assign (resid 58 and name HB2  ) (resid 58 and name HE3 ) 3.0 1.2 0.5

assign (resid 58 and name HZ2  ) (resid 58 and name HE1 ) 3.0 1.2 0.5



assign (resid 59 and name HG1# ) (resid 59 and name HA  ) 3.0 1.2 1.0

assign (resid 59 and name HG2# ) (resid 59 and name HA  ) 3.0 1.2 1.0



assign (resid 60 and name HB#  ) (resid 60 and name HA  ) 3.0 1.2 1.5

!assign (resid 60 and name HB2  ) (resid 60 and name HA  ) 3.0 1.2 0.5



assign (resid 61 and name HG#  ) (resid 61 and name HA  ) 3.0 1.2 1.5



assign (resid 62 and name HB1  ) (resid 62 and name HA  ) 2.4 0.6 0.5

assign (resid 62 and name HB2  ) (resid 62 and name HA  ) 3.0 1.2 0.5

assign (resid 62 and name HD1# ) (resid 62 and name HA  ) 4.0 2.2 1.0

assign (resid 62 and name HD2# ) (resid 62 and name HA  ) 2.4 0.6 1.0



assign (resid 63 and name HB#  ) (resid 63 and name HA  ) 2.4 0.6 1.5



assign (resid 64 and name HB#  ) (resid 64 and name HA  ) 2.4 0.6 1.5

assign (resid 64 and name HG1  ) (resid 64 and name HA  ) 3.0 1.2 0.5

assign (resid 64 and name HG2  ) (resid 64 and name HA  ) 3.0 1.2 0.5



assign (resid 65 and name HB#  ) (resid 65 and name HA  ) 3.0 1.2 1.5

!assign (resid 65 and name HB1  ) (resid 65 and name HA  ) 3.0 1.2 0.5

!assign (resid 65 and name HB2  ) (resid 65 and name HA  ) 2.4 0.6 0.3

assign (resid 65 and name HG1  ) (resid 65 and name HA  ) 3.0 1.2 0.5

assign (resid 65 and name HG2  ) (resid 65 and name HA  ) 3.0 1.2 0.5



assign (resid 66 and name HB2  ) (resid 66 and name HA  ) 3.0 1.2 0.5

assign (resid 66 and name HB1  ) (resid 66 and name HA  ) 3.0 1.2 0.5

assign (resid 66 and name HD# ) (resid 66 and name HA  ) 2.4 0.6 2.5

!assign (resid 66 and name HD2# ) (resid 66 and name HA  ) 2.4 0.6 0.3

assign (resid 66 and name HG   ) (resid 66 and name HA  ) 3.0 1.2 0.5



assign (resid 67 and name HB2  ) (resid 67 and name HA  ) 3.0 1.2 0.5

assign (resid 67 and name HB1  ) (resid 67 and name HA  ) 3.0 1.2 0.5

assign (resid 67 and name HG#  ) (resid 67 and name HA  ) 3.0 1.2 1.5



!assign (resid 68 and name HB   ) (resid 68 and name HA  ) 2.4 0.6 0.5

!assign (resid 68 and name HG1# ) (resid 68 and name HA  ) 4.0 2.2 1.0

!assign (resid 68 and name HG2# ) (resid 68 and name HA  ) 3.0 1.2 1.0



assign (resid 69 and name HG2# ) (resid 69 and name HA  ) 3.0 1.2 1.0



set message=on echo=on end



restraints dihedral reset

!

! phi restraints



assign (resid   21 and name c )   (resid  22 and name n )

       (resid   22 and name ca)   (resid  22 and name c )  1.0 -60 40 2

assign (resid   22 and name c )   (resid  23 and name n )

       (resid   23 and name ca)   (resid  23 and name c )  1.0 -60 40 2

assign (resid   25 and name c )   (resid  26 and name n )

       (resid   26 and name ca)   (resid  26 and name c )  1.0 -120 40 2

assign (resid   25 and name c )   (resid  26 and name n )

       (resid   26 and name ca)   (resid  26 and name c )  1.0 -120 40 2

assign (resid   27 and name c )   (resid  28 and name n )

       (resid   28 and name ca)   (resid  28 and name c )  1.0 -120 40 2

assign (resid   36 and name c )   (resid  37 and name n )

       (resid   37 and name ca)   (resid  37 and name c )  1.0 -120 50 2

assign (resid   39 and name c )   (resid  40 and name n )

       (resid   40 and name ca)   (resid  40 and name c )  1.0 -120 50 2

assign (resid   40 and name c )   (resid  41 and name n )

       (resid   41 and name ca)   (resid  41 and name c )  1.0 -120 50 2

assign (resid   41 and name c )   (resid  42 and name n )

       (resid   42 and name ca)   (resid  42 and name c )  1.0 -120 50 2

assign (resid   42 and name c )   (resid  43 and name n )

       (resid   43 and name ca)   (resid  43 and name c )  1.0 -120 50 2

assign (resid   46 and name c )   (resid  47 and name n )

       (resid   47 and name ca)   (resid  47 and name c )  1.0 -60 40 2

assign (resid   47 and name c )   (resid  48 and name n )

       (resid   48 and name ca)   (resid  48 and name c )  1.0 -120 30 2

assign (resid   48 and name c )   (resid  49 and name n )

       (resid   49 and name ca)   (resid  49 and name c )  1.0 -120 50 2

assign (resid   49 and name c )   (resid  50 and name n )

       (resid   50 and name ca)   (resid  50 and name c )  1.0 -120 50 2

assign (resid   51 and name c )   (resid  52 and name n )

       (resid   52 and name ca)   (resid  52 and name c )  1.0 -120 50 2

assign (resid   53 and name c )   (resid  54 and name n )

       (resid   54 and name ca)   (resid  54 and name c )  1.0 -60 50 2

assign (resid   56 and name c )   (resid  57 and name n )

       (resid   57 and name ca)   (resid  57 and name c )  1.0 -60 50 2

assign (resid   57 and name c )   (resid  58 and name n )

       (resid   58 and name ca)   (resid  58 and name c )  1.0 -60 50 2

assign (resid   59 and name c )   (resid  60 and name n )

       (resid   60 and name ca)   (resid  60 and name c )  1.0 -60 50 2

assign (resid   60 and name c )   (resid  61 and name n )

       (resid   61 and name ca)   (resid  61 and name c )  1.0 -60 50 2

assign (resid   61 and name c )   (resid  62 and name n )

       (resid   62 and name ca)   (resid  62 and name c )  1.0 -60 50 2

assign (resid   62 and name c )   (resid  63 and name n )

       (resid   63 and name ca)   (resid  63 and name c )  1.0 -60 50 2



! Chi-1 values

assign (resid   11 and name n )   (resid  11 and name  ca )

       (resid   11 and name cb)   (resid  11 and name  sg )  1.0 -60 40 2 

assign (resid   15 and name n )   (resid  15 and name  ca )

       (resid   15 and name cb)   (resid  15 and name  cg )  1.0 -60 40 2 

assign (resid   16 and name n )   (resid  16 and name  ca )

       (resid   16 and name cb)   (resid  16 and name  cg )  1.0 180 40 2 

assign (resid   20 and name n )   (resid  20 and name  ca )

       (resid   20 and name cb)   (resid  20 and name  cg )  1.0 -60 40 2 

assign (resid   22 and name n )   (resid  22 and name  ca )

       (resid   22 and name cb)   (resid  22 and name  cg )  1.0 180 40 2 

assign (resid   23 and name n )   (resid  23 and name  ca )

       (resid   23 and name cb)   (resid  23 and name  cg1)  1.0  60 40 2 

assign (resid   25 and name n )   (resid  25 and name  ca )

       (resid   25 and name cb)   (resid  25 and name  cg )  1.0 180 40 2

assign (resid   35 and name n )   (resid  35 and name  ca )

       (resid   35 and name cb)   (resid  35 and name  sg )  1.0 -60 40 2

assign (resid   40 and name n )   (resid  40 and name  ca )

       (resid   40 and name cb)   (resid  40 and name  cg1)  1.0 180 40 2 

assign (resid   41 and name n )   (resid  41 and name  ca )

       (resid   41 and name cb)   (resid  41 and name  cg1)  1.0 -60 40 2 

assign (resid   42 and name n )   (resid  42 and name  ca )

       (resid   42 and name cb)   (resid  42 and name  cg )  1.0 -60 40 2 

assign (resid   45 and name n )   (resid  45 and name  ca )

       (resid   45 and name cb)   (resid  45 and name  cg )  1.0 -60 40 2 

assign (resid   46 and name n )   (resid  46 and name  ca )

       (resid   46 and name cb)   (resid  46 and name  cg )  1.0 180 40 2 

assign (resid   48 and name n )   (resid  48 and name  ca )

       (resid   48 and name cb)   (resid  48 and name  cg )  1.0 -60 40 2 

assign (resid   49 and name n )   (resid  49 and name  ca )

       (resid   49 and name cb)   (resid  49 and name  cg )  1.0 -60 40 2 

assign (resid   50 and name n )   (resid  50 and name  ca )

       (resid   50 and name cb)   (resid  50 and name  cg1)  1.0 180 40 2 

assign (resid   51 and name n )   (resid  51 and name  ca )

       (resid   51 and name cb)   (resid  51 and name  sg )  1.0 -60 40 2

assign (resid   53 and name n )   (resid  53 and name  ca )

       (resid   53 and name cb)   (resid  53 and name  cg )  1.0 -60 40 2

assign (resid   58 and name n )   (resid  58 and name  ca )

       (resid   58 and name cb)   (resid  58 and name  cg )  1.0 60 40 2 

assign (resid   59 and name n )   (resid  59 and name  ca )

       (resid   59 and name cb)   (resid  59 and name  cg1)  1.0 180 40 2

assign (resid   62 and name n )   (resid  62 and name  ca )

       (resid   62 and name cb)   (resid  62 and name  cg )  1.0 -60 40 2

assign (resid   66 and name n )   (resid  66 and name  ca )

       (resid   66 and name cb)   (resid  66 and name  cg )  1.0 -60 40 2

!assign (resid   68 and name n )   (resid  68 and name  ca )

!       (resid   68 and name cb)   (resid  68 and name  cg1)  1.0  60 40 2



! Chi-2 values



assign (resid   20 and name ca)   (resid  20 and name  cb)

       (resid   20 and name cg)   (resid  20 and name  cd1) 1.0 180 60 2

assign (resid   25 and name ca)   (resid  25 and name  cb)

       (resid   25 and name cg)   (resid  25 and name  cd1) 1.0 60 60 2

assign (resid   62 and name ca)   (resid  62 and name  cb)

       (resid   62 and name cg)   (resid  62 and name  cd1) 1.0 180 60 2

end

set message=on echo=on end 

  Entry H atom name         Submitted Coord H atom name
    1    H1   LEU   1           H1       LEU   1   1.603 -22.721 -15.180
    2    H2   LEU   1           H2       LEU   1   2.694 -23.040 -13.916
    3    H3   LEU   1           H3       LEU   1   1.645 -21.707 -13.821
    4    HA   LEU   1           HA       LEU   1   3.443 -20.571 -14.516
    5   1HB   LEU   1          1HB       LEU   1   4.400 -23.233 -14.909
    6   2HB   LEU   1          2HB       LEU   1   4.769 -22.306 -16.364
    7    HG   LEU   1           HG       LEU   1   6.567 -22.154 -14.630
    8   1HD1  LEU   1          1HD1      LEU   1   5.063 -19.579 -15.202
    9   2HD1  LEU   1          2HD1      LEU   1   6.756 -19.687 -14.706
   10   3HD1  LEU   1          3HD1      LEU   1   6.248 -20.341 -16.267
   11   1HD2  LEU   1          1HD2      LEU   1   4.223 -21.452 -13.002
   12   2HD2  LEU   1          2HD2      LEU   1   5.807 -22.041 -12.494
   13   3HD2  LEU   1          3HD2      LEU   1   5.565 -20.323 -12.814
   14    H    GLY   2           H        GLY   2   4.589 -20.592 -17.099
   15   1HA   GLY   2          1HA       GLY   2   2.504 -20.781 -19.091
   16   2HA   GLY   2          2HA       GLY   2   4.137 -20.170 -19.340
   17    H    ALA   3           H        ALA   3   4.605 -17.981 -18.732
   18    HA   ALA   3           HA       ALA   3   4.157 -15.723 -18.718
   19   1HB   ALA   3          1HB       ALA   3   2.285 -16.840 -20.479
   20   2HB   ALA   3          2HB       ALA   3   2.709 -15.135 -20.330
   21   3HB   ALA   3          3HB       ALA   3   1.346 -15.788 -19.420
   22    H    SER   4           H        SER   4   3.867 -17.169 -16.331
   23    HA   SER   4           HA       SER   4   1.498 -16.786 -14.909
   24   1HB   SER   4          1HB       SER   4   3.919 -17.850 -14.294
   25   2HB   SER   4          2HB       SER   4   3.989 -16.345 -13.382
   26    HG   SER   4           HG       SER   4   1.851 -16.949 -12.587
   27    H    TRP   5           H        TRP   5   3.944 -14.507 -15.851
   28    HA   TRP   5           HA       TRP   5   3.559 -12.485 -13.962
   29   1HB   TRP   5          1HB       TRP   5   4.725 -11.084 -15.396
   30   2HB   TRP   5          2HB       TRP   5   5.234 -12.663 -15.984
   31    HD1  TRP   5           HD1      TRP   5   4.093 -13.554 -18.260
   32    HE1  TRP   5           HE1      TRP   5   3.038 -12.268 -20.231
   33    HE3  TRP   5           HE3      TRP   5   3.394  -8.997 -16.065
   34    HZ2  TRP   5           HZ2      TRP   5   2.031  -9.649 -20.799
   35    HZ3  TRP   5           HZ3      TRP   5   2.387  -7.127 -17.341
   36    HH2  TRP   5           HH2      TRP   5   1.705  -7.447 -19.703
   37    H    HIS   6           H        HIS   6   1.557 -13.539 -16.591
   38    HA   HIS   6           HA       HIS   6  -0.044 -11.259 -16.973
   39   1HB   HIS   6          1HB       HIS   6  -0.434 -14.194 -17.404
   40   2HB   HIS   6          2HB       HIS   6  -1.833 -13.126 -17.512
   41    HD1  HIS   6           HD1      HIS   6  -2.019 -11.624 -19.556
   42    HD2  HIS   6           HD2      HIS   6   1.650 -13.594 -19.345
   43    HE1  HIS   6           HE1      HIS   6  -0.850 -11.201 -21.763
   44    H    ARG   7           H        ARG   7   0.256 -13.335 -14.295
   45    HA   ARG   7           HA       ARG   7  -2.387 -12.579 -13.231
   46   1HB   ARG   7          1HB       ARG   7  -1.855 -14.965 -13.113
   47   2HB   ARG   7          2HB       ARG   7  -0.371 -14.603 -12.228
   48   1HG   ARG   7          1HG       ARG   7  -2.402 -13.254 -10.832
   49   2HG   ARG   7          2HG       ARG   7  -3.082 -14.833 -11.224
   50   1HD   ARG   7          1HD       ARG   7  -0.278 -14.829 -10.258
   51   2HD   ARG   7          2HD       ARG   7  -1.502 -14.395  -9.070
   52    HE   ARG   7           HE       ARG   7  -1.092 -17.008 -10.251
   53   1HH1  ARG   7          1HH1      ARG   7  -3.290 -14.825  -8.708
   54   2HH1  ARG   7          2HH1      ARG   7  -4.319 -16.075  -8.093
   55   1HH2  ARG   7          1HH2      ARG   7  -2.438 -18.654  -9.447
   56   2HH2  ARG   7          2HH2      ARG   7  -3.836 -18.243  -8.511
   57    HA   PRO   8           HA       PRO   8   0.131  -9.617 -10.924
   58   1HB   PRO   8          1HB       PRO   8  -1.925  -7.865 -10.509
   59   2HB   PRO   8          2HB       PRO   8  -0.972  -7.927 -12.000
   60   1HG   PRO   8          1HG       PRO   8  -3.742  -8.844 -11.502
   61   2HG   PRO   8          2HG       PRO   8  -2.981  -8.324 -13.012
   62   1HD   PRO   8          1HD       PRO   8  -3.475 -11.004 -12.205
   63   2HD   PRO   8          2HD       PRO   8  -2.493 -10.478 -13.592
   64    H    ASP   9           H        ASP   9   0.261 -11.231  -9.191
   65    HA   ASP   9           HA       ASP   9  -1.825 -11.637  -7.305
   66   1HB   ASP   9          1HB       ASP   9   0.829 -12.585  -7.701
   67   2HB   ASP   9          2HB       ASP   9   0.724 -11.963  -6.054
   68    H    LYS  10           H        LYS  10  -2.172  -9.112  -7.438
   69    HA   LYS  10           HA       LYS  10  -0.490  -7.557  -5.678
   70   1HB   LYS  10          1HB       LYS  10  -3.249  -6.717  -6.510
   71   2HB   LYS  10          2HB       LYS  10  -1.813  -5.726  -6.252
   72   1HG   LYS  10          1HG       LYS  10  -0.871  -7.229  -8.248
   73   2HG   LYS  10          2HG       LYS  10  -2.588  -7.358  -8.631
   74   1HD   LYS  10          1HD       LYS  10  -2.815  -5.065  -9.007
   75   2HD   LYS  10          2HD       LYS  10  -1.406  -4.664  -8.024
   76   1HE   LYS  10          1HE       LYS  10  -0.036  -5.941  -9.802
   77   2HE   LYS  10          2HE       LYS  10  -1.476  -5.815 -10.813
   78   1HZ   LYS  10          1HZ       LYS  10  -0.064  -3.529  -9.547
   79   2HZ   LYS  10          2HZ       LYS  10   0.062  -3.977 -11.182
   80   3HZ   LYS  10          3HZ       LYS  10  -1.420  -3.425 -10.561
   81    H    CYS  11           H        CYS  11  -2.936  -9.815  -5.217
   82    HA   CYS  11           HA       CYS  11  -4.212  -8.636  -2.923
   83   1HB   CYS  11          1HB       CYS  11  -4.163 -11.593  -3.428
   84   2HB   CYS  11          2HB       CYS  11  -5.465 -10.594  -2.783
   85    H    CYS  12           H        CYS  12  -1.746  -8.189  -2.294
   86    HA   CYS  12           HA       CYS  12   0.017  -9.920  -1.219
   87   1HB   CYS  12          1HB       CYS  12  -0.930  -7.240  -0.336
   88   2HB   CYS  12          2HB       CYS  12   0.066  -8.158   0.792
   89    H    LEU  13           H        LEU  13  -0.122 -11.619   0.084
   90    HA   LEU  13           HA       LEU  13  -2.435 -12.282   1.581
   91   1HB   LEU  13          1HB       LEU  13   0.387 -13.289   1.944
   92   2HB   LEU  13          2HB       LEU  13  -1.058 -14.037   2.588
   93    HG   LEU  13           HG       LEU  13  -0.856 -13.650  -0.370
   94   1HD1  LEU  13          1HD1      LEU  13   1.292 -14.731   0.828
   95   2HD1  LEU  13          2HD1      LEU  13   0.255 -16.157   0.800
   96   3HD1  LEU  13          3HD1      LEU  13   0.670 -15.340  -0.706
   97   1HD2  LEU  13          1HD2      LEU  13  -2.402 -15.186   1.588
   98   2HD2  LEU  13          2HD2      LEU  13  -2.800 -14.778  -0.081
   99   3HD2  LEU  13          3HD2      LEU  13  -1.797 -16.186   0.267
  100    H    GLY  14           H        GLY  14   0.594 -10.698   2.364
  101   1HA   GLY  14          1HA       GLY  14   1.276 -10.285   4.704
  102   2HA   GLY  14          2HA       GLY  14  -0.438 -10.106   5.080
  103    H    TYR  15           H        TYR  15   0.208  -7.977   5.930
  104    HA   TYR  15           HA       TYR  15   0.484  -5.993   3.750
  105   1HB   TYR  15          1HB       TYR  15  -1.002  -5.698   6.369
  106   2HB   TYR  15          2HB       TYR  15  -0.829  -4.447   5.139
  107    HD1  TYR  15           HD1      TYR  15  -1.891  -4.703   2.918
  108    HD2  TYR  15           HD2      TYR  15  -2.508  -7.568   6.057
  109    HE1  TYR  15           HE1      TYR  15  -3.834  -5.626   1.690
  110    HE2  TYR  15           HE2      TYR  15  -4.452  -8.496   4.826
  111    HH   TYR  15           HH       TYR  15  -5.876  -6.901   2.172
  112    H    GLN  16           H        GLN  16   1.358  -3.883   4.489
  113    HA   GLN  16           HA       GLN  16   3.931  -3.917   5.261
  114   1HB   GLN  16          1HB       GLN  16   2.515  -1.878   4.645
  115   2HB   GLN  16          2HB       GLN  16   2.105  -1.784   6.358
  116   1HG   GLN  16          1HG       GLN  16   4.072  -0.359   5.727
  117   2HG   GLN  16          2HG       GLN  16   4.443  -1.560   6.965
  118   2HE2  GLN  16          2HE2      GLN  16   6.432  -2.512   6.557
  119   1HE2  GLN  16          1HE2      GLN  16   7.037  -2.890   5.016
  120    H    LYS  17           H        LYS  17   1.252  -3.482   7.551
  121    HA   LYS  17           HA       LYS  17   1.043  -4.366   9.707
  122   1HB   LYS  17          1HB       LYS  17   3.032  -5.946   8.878
  123   2HB   LYS  17          2HB       LYS  17   3.954  -4.926   9.983
  124   1HG   LYS  17          1HG       LYS  17   2.195  -5.382  11.737
  125   2HG   LYS  17          2HG       LYS  17   1.494  -6.568  10.635
  126   1HD   LYS  17          1HD       LYS  17   4.138  -7.292  10.600
  127   2HD   LYS  17          2HD       LYS  17   3.945  -6.739  12.265
  128   1HE   LYS  17          1HE       LYS  17   2.381  -8.376  12.774
  129   2HE   LYS  17          2HE       LYS  17   1.847  -8.532  11.101
  130   1HZ   LYS  17          1HZ       LYS  17   4.159  -9.439  10.665
  131   2HZ   LYS  17          2HZ       LYS  17   4.306  -9.597  12.351
  132   3HZ   LYS  17          3HZ       LYS  17   3.091 -10.444  11.517
  133    H    ARG  18           H        ARG  18   3.284  -2.074   8.557
  134    HA   ARG  18           HA       ARG  18   3.246  -0.700  11.176
  135   1HB   ARG  18          1HB       ARG  18   5.521  -0.283   9.275
  136   2HB   ARG  18          2HB       ARG  18   5.481  -0.104  11.029
  137   1HG   ARG  18          1HG       ARG  18   5.479  -2.481  11.358
  138   2HG   ARG  18          2HG       ARG  18   5.202  -2.779   9.642
  139   1HD   ARG  18          1HD       ARG  18   7.413  -2.755   9.254
  140   2HD   ARG  18          2HD       ARG  18   7.528  -1.129   9.918
  141    HE   ARG  18           HE       ARG  18   7.416  -3.213  11.929
  142   1HH1  ARG  18          1HH1      ARG  18   9.385  -1.330   9.792
  143   2HH1  ARG  18          2HH1      ARG  18  10.827  -1.517  10.732
  144   1HH2  ARG  18          1HH2      ARG  18   9.307  -3.462  13.167
  145   2HH2  ARG  18          2HH2      ARG  18  10.783  -2.724  12.643
  146    HA   PRO  19           HA       PRO  19   1.622   2.630   8.799
  147   1HB   PRO  19          1HB       PRO  19   1.929   4.597  10.670
  148   2HB   PRO  19          2HB       PRO  19   0.693   3.333  10.763
  149   1HG   PRO  19          1HG       PRO  19   3.172   3.649  12.341
  150   2HG   PRO  19          2HG       PRO  19   1.678   2.792  12.747
  151   1HD   PRO  19          1HD       PRO  19   4.120   1.631  11.838
  152   2HD   PRO  19          2HD       PRO  19   2.561   0.803  12.063
  153    H    LEU  20           H        LEU  20   2.696   3.463   7.104
  154    HA   LEU  20           HA       LEU  20   5.368   4.610   7.457
  155   1HB   LEU  20          1HB       LEU  20   4.126   4.750   4.806
  156   2HB   LEU  20          2HB       LEU  20   5.717   4.190   5.273
  157    HG   LEU  20           HG       LEU  20   3.161   2.584   5.519
  158   1HD1  LEU  20          1HD1      LEU  20   4.933   3.099   3.298
  159   2HD1  LEU  20          2HD1      LEU  20   5.021   1.397   3.752
  160   3HD1  LEU  20          3HD1      LEU  20   3.467   2.120   3.337
  161   1HD2  LEU  20          1HD2      LEU  20   5.844   2.292   6.611
  162   2HD2  LEU  20          2HD2      LEU  20   4.396   1.343   6.945
  163   3HD2  LEU  20          3HD2      LEU  20   5.423   0.931   5.572
  164    HA   PRO  21           HA       PRO  21   3.906   8.758   7.296
  165   1HB   PRO  21          1HB       PRO  21   6.199   9.973   6.439
  166   2HB   PRO  21          2HB       PRO  21   5.982   9.324   8.072
  167   1HG   PRO  21          1HG       PRO  21   7.591   8.260   5.829
  168   2HG   PRO  21          2HG       PRO  21   7.789   8.021   7.571
  169   1HD   PRO  21          1HD       PRO  21   6.634   6.187   5.722
  170   2HD   PRO  21          2HD       PRO  21   6.642   6.048   7.496
  171    H    GLN  22           H        GLN  22   2.762   9.966   5.881
  172    HA   GLN  22           HA       GLN  22   2.802   9.358   3.070
  173   1HB   GLN  22          1HB       GLN  22   0.753  10.042   4.403
  174   2HB   GLN  22          2HB       GLN  22   1.402  11.682   4.396
  175   1HG   GLN  22          1HG       GLN  22   1.363  10.349   1.757
  176   2HG   GLN  22          2HG       GLN  22  -0.226  10.685   2.445
  177   2HE2  GLN  22          2HE2      GLN  22   1.326  12.044   0.168
  178   1HE2  GLN  22          1HE2      GLN  22   1.316  13.688   0.587
  179    H    VAL  23           H        VAL  23   4.833  11.163   4.924
  180    HA   VAL  23           HA       VAL  23   5.156  13.571   3.506
  181    HB   VAL  23           HB       VAL  23   6.185  13.267   5.680
  182   1HG1  VAL  23          1HG1      VAL  23   6.788  10.734   4.773
  183   2HG1  VAL  23          2HG1      VAL  23   8.364  11.526   4.746
  184   3HG1  VAL  23          3HG1      VAL  23   7.436  11.460   6.244
  185   1HG2  VAL  23          1HG2      VAL  23   8.251  13.499   3.468
  186   2HG2  VAL  23          2HG2      VAL  23   7.290  14.823   4.128
  187   3HG2  VAL  23          3HG2      VAL  23   8.489  14.014   5.138
  188    H    LEU  24           H        LEU  24   6.133  10.315   2.783
  189    HA   LEU  24           HA       LEU  24   7.552  11.326   0.391
  190   1HB   LEU  24          1HB       LEU  24   9.172   9.676   0.544
  191   2HB   LEU  24          2HB       LEU  24   8.972  10.202   2.199
  192    HG   LEU  24           HG       LEU  24   9.119   7.858   2.325
  193   1HD1  LEU  24          1HD1      LEU  24   7.129   8.906   3.504
  194   2HD1  LEU  24          2HD1      LEU  24   6.136   8.339   2.162
  195   3HD1  LEU  24          3HD1      LEU  24   6.984   7.178   3.182
  196   1HD2  LEU  24          1HD2      LEU  24   8.458   7.834  -0.297
  197   2HD2  LEU  24          2HD2      LEU  24   8.414   6.388   0.712
  198   3HD2  LEU  24          3HD2      LEU  24   6.930   7.287   0.395
  199    H    LEU  25           H        LEU  25   4.811   9.859   1.398
  200    HA   LEU  25           HA       LEU  25   4.654   7.740  -0.572
  201   1HB   LEU  25          1HB       LEU  25   3.378   8.158   1.764
  202   2HB   LEU  25          2HB       LEU  25   2.194   8.824   0.661
  203    HG   LEU  25           HG       LEU  25   1.859   6.734  -0.401
  204   1HD1  LEU  25          1HD1      LEU  25   4.588   6.245   0.554
  205   2HD1  LEU  25          2HD1      LEU  25   3.521   4.858   0.781
  206   3HD1  LEU  25          3HD1      LEU  25   3.740   5.547  -0.827
  207   1HD2  LEU  25          1HD2      LEU  25   2.206   6.517   2.588
  208   2HD2  LEU  25          2HD2      LEU  25   0.712   6.676   1.665
  209   3HD2  LEU  25          3HD2      LEU  25   1.605   5.155   1.643
  210    H    SER  26           H        SER  26   2.981   7.704  -2.238
  211    HA   SER  26           HA       SER  26   2.532  10.397  -3.385
  212   1HB   SER  26          1HB       SER  26   3.945   8.349  -4.532
  213   2HB   SER  26          2HB       SER  26   2.339   8.098  -5.211
  214    HG   SER  26           HG       SER  26   3.428   9.560  -6.498
  215    H    SER  27           H        SER  27   1.210   7.153  -4.009
  216    HA   SER  27           HA       SER  27  -1.462   8.051  -3.211
  217   1HB   SER  27          1HB       SER  27  -1.651   6.656  -5.734
  218   2HB   SER  27          2HB       SER  27  -2.327   8.214  -5.271
  219    HG   SER  27           HG       SER  27  -0.825   8.453  -6.954
  220    H    TRP  28           H        TRP  28  -2.813   5.881  -4.438
  221    HA   TRP  28           HA       TRP  28  -1.525   3.416  -3.621
  222   1HB   TRP  28          1HB       TRP  28  -3.350   2.848  -1.989
  223   2HB   TRP  28          2HB       TRP  28  -2.270   4.129  -1.441
  224    HD1  TRP  28           HD1      TRP  28  -3.194   6.639  -1.496
  225    HE1  TRP  28           HE1      TRP  28  -5.598   7.572  -1.471
  226    HE3  TRP  28           HE3      TRP  28  -5.789   2.417  -2.740
  227    HZ2  TRP  28           HZ2      TRP  28  -8.268   6.646  -1.926
  228    HZ3  TRP  28           HZ3      TRP  28  -8.258   2.473  -2.937
  229    HH2  TRP  28           HH2      TRP  28  -9.500   4.580  -2.530
  230    H    TYR  29           H        TYR  29  -2.421   1.665  -4.602
  231    HA   TYR  29           HA       TYR  29  -4.903   2.143  -6.143
  232   1HB   TYR  29          1HB       TYR  29  -4.071   0.881  -7.961
  233   2HB   TYR  29          2HB       TYR  29  -2.739   1.935  -7.495
  234    HD1  TYR  29           HD1      TYR  29  -4.066  -1.521  -7.288
  235    HD2  TYR  29           HD2      TYR  29  -0.700   1.051  -6.577
  236    HE1  TYR  29           HE1      TYR  29  -2.625  -3.507  -6.927
  237    HE2  TYR  29           HE2      TYR  29   0.741  -0.934  -6.215
  238    HH   TYR  29           HH       TYR  29   0.341  -3.696  -7.192
  239    HA   PRO  30           HA       PRO  30  -6.395  -1.364  -3.918
  240   1HB   PRO  30          1HB       PRO  30  -8.735  -1.652  -5.299
  241   2HB   PRO  30          2HB       PRO  30  -8.447  -0.377  -4.104
  242   1HG   PRO  30          1HG       PRO  30  -8.569  -0.191  -7.055
  243   2HG   PRO  30          2HG       PRO  30  -8.886   1.049  -5.833
  244   1HD   PRO  30          1HD       PRO  30  -6.518   0.765  -7.383
  245   2HD   PRO  30          2HD       PRO  30  -6.754   1.851  -5.993
  246    H    THR  31           H        THR  31  -6.538  -3.588  -4.088
  247    HA   THR  31           HA       THR  31  -5.526  -4.759  -6.565
  248    HB   THR  31           HB       THR  31  -4.445  -5.610  -4.633
  249    HG1  THR  31           HG1      THR  31  -4.916  -7.312  -5.924
  250   1HG2  THR  31          1HG2      THR  31  -7.114  -5.289  -3.474
  251   2HG2  THR  31          2HG2      THR  31  -6.332  -6.797  -2.996
  252   3HG2  THR  31          3HG2      THR  31  -5.535  -5.254  -2.688
  253    H    SER  32           H        SER  32  -6.548  -7.145  -6.827
  254    HA   SER  32           HA       SER  32  -9.187  -6.697  -7.830
  255   1HB   SER  32          1HB       SER  32  -7.241  -8.914  -7.823
  256   2HB   SER  32          2HB       SER  32  -8.931  -9.409  -7.855
  257    HG   SER  32           HG       SER  32  -8.205  -9.060  -9.955
  258    H    GLN  33           H        GLN  33 -10.993  -8.255  -7.296
  259    HA   GLN  33           HA       GLN  33 -11.295  -8.348  -4.367
  260   1HB   GLN  33          1HB       GLN  33 -12.989  -7.364  -6.288
  261   2HB   GLN  33          2HB       GLN  33 -13.644  -8.979  -6.016
  262   1HG   GLN  33          1HG       GLN  33 -14.251  -8.521  -3.852
  263   2HG   GLN  33          2HG       GLN  33 -12.888  -7.432  -3.591
  264   2HE2  GLN  33          2HE2      GLN  33 -14.477  -5.851  -2.683
  265   1HE2  GLN  33          1HE2      GLN  33 -15.427  -4.923  -3.740
  266    H    LEU  34           H        LEU  34 -10.635 -10.347  -6.998
  267    HA   LEU  34           HA       LEU  34 -11.940 -12.717  -5.908
  268   1HB   LEU  34          1HB       LEU  34  -9.984 -12.590  -8.191
  269   2HB   LEU  34          2HB       LEU  34 -11.127 -13.866  -7.832
  270    HG   LEU  34           HG       LEU  34 -12.201 -12.809  -9.574
  271   1HD1  LEU  34          1HD1      LEU  34 -13.501 -12.669  -7.326
  272   2HD1  LEU  34          2HD1      LEU  34 -13.154 -10.941  -7.408
  273   3HD1  LEU  34          3HD1      LEU  34 -14.090 -11.715  -8.687
  274   1HD2  LEU  34          1HD2      LEU  34 -10.333 -10.922  -9.380
  275   2HD2  LEU  34          2HD2      LEU  34 -11.828 -10.626 -10.267
  276   3HD2  LEU  34          3HD2      LEU  34 -11.647 -10.024  -8.619
  277    H    CYS  35           H        CYS  35 -10.225 -11.675  -4.051
  278    HA   CYS  35           HA       CYS  35  -8.006 -13.635  -4.071
  279   1HB   CYS  35          1HB       CYS  35  -7.813 -11.030  -2.587
  280   2HB   CYS  35          2HB       CYS  35  -6.519 -12.095  -3.138
  281    H    SER  36           H        SER  36  -7.321 -14.354  -1.952
  282    HA   SER  36           HA       SER  36  -9.505 -15.061  -0.280
  283   1HB   SER  36          1HB       SER  36  -6.757 -15.770  -0.516
  284   2HB   SER  36          2HB       SER  36  -7.048 -15.299   1.157
  285    HG   SER  36           HG       SER  36  -7.556 -17.583   0.264
  286    H    LYS  37           H        LYS  37  -7.297 -12.391  -0.323
  287    HA   LYS  37           HA       LYS  37  -8.799 -10.938   1.620
  288   1HB   LYS  37          1HB       LYS  37  -6.814 -10.685   3.220
  289   2HB   LYS  37          2HB       LYS  37  -7.716 -12.198   3.311
  290   1HG   LYS  37          1HG       LYS  37  -5.945 -12.967   1.486
  291   2HG   LYS  37          2HG       LYS  37  -4.977 -11.687   2.218
  292   1HD   LYS  37          1HD       LYS  37  -6.205 -13.189   4.321
  293   2HD   LYS  37          2HD       LYS  37  -5.436 -14.322   3.210
  294   1HE   LYS  37          1HE       LYS  37  -3.337 -13.024   3.342
  295   2HE   LYS  37          2HE       LYS  37  -4.105 -11.905   4.468
  296   1HZ   LYS  37          1HZ       LYS  37  -4.621 -14.259   5.622
  297   2HZ   LYS  37          2HZ       LYS  37  -3.116 -14.589   4.912
  298   3HZ   LYS  37          3HZ       LYS  37  -3.275 -13.292   5.999
  299    HA   PRO  38           HA       PRO  38  -6.094  -8.512  -1.237
  300   1HB   PRO  38          1HB       PRO  38  -8.130  -7.334  -2.629
  301   2HB   PRO  38          2HB       PRO  38  -7.415  -8.894  -3.064
  302   1HG   PRO  38          1HG       PRO  38 -10.040  -8.311  -1.830
  303   2HG   PRO  38          2HG       PRO  38  -9.535  -9.701  -2.801
  304   1HD   PRO  38          1HD       PRO  38  -9.798  -9.615   0.032
  305   2HD   PRO  38          2HD       PRO  38  -9.077 -10.927  -0.930
  306    H    GLY  39           H        GLY  39  -5.464  -6.435  -0.841
  307   1HA   GLY  39          1HA       GLY  39  -5.585  -4.852   1.120
  308   2HA   GLY  39          2HA       GLY  39  -7.294  -4.700   0.717
  309    H    VAL  40           H        VAL  40  -4.376  -3.227   0.422
  310    HA   VAL  40           HA       VAL  40  -4.675  -2.209  -2.285
  311    HB   VAL  40           HB       VAL  40  -4.962  -0.323   0.066
  312   1HG1  VAL  40          1HG1      VAL  40  -3.933   0.167  -2.429
  313   2HG1  VAL  40          2HG1      VAL  40  -5.643   0.521  -2.676
  314   3HG1  VAL  40          3HG1      VAL  40  -4.738   1.376  -1.428
  315   1HG2  VAL  40          1HG2      VAL  40  -6.990  -1.277  -1.980
  316   2HG2  VAL  40          2HG2      VAL  40  -7.000  -1.660  -0.258
  317   3HG2  VAL  40          3HG2      VAL  40  -7.268  -0.001  -0.794
  318    H    ILE  41           H        ILE  41  -2.779  -1.524  -3.092
  319    HA   ILE  41           HA       ILE  41  -0.458  -1.565  -1.283
  320    HB   ILE  41           HB       ILE  41  -0.730  -1.820  -4.279
  321   1HG1  ILE  41          1HG1      ILE  41   0.685  -3.934  -3.555
  322   2HG1  ILE  41          2HG1      ILE  41  -0.027  -3.606  -1.975
  323   1HG2  ILE  41          1HG2      ILE  41   1.618  -1.093  -2.590
  324   2HG2  ILE  41          2HG2      ILE  41   1.886  -2.267  -3.879
  325   3HG2  ILE  41          3HG2      ILE  41   1.262  -0.663  -4.263
  326   1HD1  ILE  41          1HD1      ILE  41  -2.179  -3.355  -3.715
  327   2HD1  ILE  41          2HD1      ILE  41  -1.274  -4.719  -4.373
  328   3HD1  ILE  41          3HD1      ILE  41  -1.832  -4.755  -2.700
  329    H    PHE  42           H        PHE  42   0.956   0.138  -1.123
  330    HA   PHE  42           HA       PHE  42  -0.016   2.703  -2.224
  331   1HB   PHE  42          1HB       PHE  42   1.471   1.981   0.287
  332   2HB   PHE  42          2HB       PHE  42   1.591   3.609  -0.378
  333    HD1  PHE  42           HD1      PHE  42  -0.861   1.023   0.735
  334    HD2  PHE  42           HD2      PHE  42  -0.140   5.183  -0.057
  335    HE1  PHE  42           HE1      PHE  42  -3.060   1.593   1.730
  336    HE2  PHE  42           HE2      PHE  42  -2.340   5.752   0.936
  337    HZ   PHE  42           HZ       PHE  42  -3.799   3.958   1.831
  338    H    LEU  43           H        LEU  43   1.163   3.661  -3.741
  339    HA   LEU  43           HA       LEU  43   3.885   2.661  -4.257
  340   1HB   LEU  43          1HB       LEU  43   2.415   4.570  -6.031
  341   2HB   LEU  43          2HB       LEU  43   3.670   3.422  -6.448
  342    HG   LEU  43           HG       LEU  43   1.724   1.715  -5.652
  343   1HD1  LEU  43          1HD1      LEU  43   0.455   4.319  -6.248
  344   2HD1  LEU  43          2HD1      LEU  43  -0.253   2.939  -7.089
  345   3HD1  LEU  43          3HD1      LEU  43  -0.165   2.948  -5.327
  346   1HD2  LEU  43          1HD2      LEU  43   2.055   3.016  -8.376
  347   2HD2  LEU  43          2HD2      LEU  43   2.938   1.611  -7.775
  348   3HD2  LEU  43          3HD2      LEU  43   1.205   1.498  -8.086
  349    H    THR  44           H        THR  44   5.150   3.764  -2.806
  350    HA   THR  44           HA       THR  44   4.930   6.408  -1.989
  351    HB   THR  44           HB       THR  44   7.285   6.298  -1.399
  352    HG1  THR  44           HG1      THR  44   7.269   4.068  -3.146
  353   1HG2  THR  44          1HG2      THR  44   5.473   3.995  -0.952
  354   2HG2  THR  44          2HG2      THR  44   7.170   3.725  -0.554
  355   3HG2  THR  44          3HG2      THR  44   6.281   5.038   0.219
  356    H    LYS  45           H        LYS  45   6.261   8.271  -2.581
  357    HA   LYS  45           HA       LYS  45   5.944   9.047  -5.238
  358   1HB   LYS  45          1HB       LYS  45   7.867  10.071  -3.140
  359   2HB   LYS  45          2HB       LYS  45   7.597  10.861  -4.694
  360   1HG   LYS  45          1HG       LYS  45   5.439  11.508  -4.149
  361   2HG   LYS  45          2HG       LYS  45   5.217  10.178  -3.010
  362   1HD   LYS  45          1HD       LYS  45   5.432  12.130  -1.660
  363   2HD   LYS  45          2HD       LYS  45   6.997  11.321  -1.563
  364   1HE   LYS  45          1HE       LYS  45   8.014  12.854  -3.048
  365   2HE   LYS  45          2HE       LYS  45   6.461  13.439  -3.643
  366   1HZ   LYS  45          1HZ       LYS  45   6.021  14.384  -1.464
  367   2HZ   LYS  45          2HZ       LYS  45   7.525  13.831  -0.898
  368   3HZ   LYS  45          3HZ       LYS  45   7.460  15.012  -2.113
  369    H    ARG  46           H        ARG  46   8.963   8.081  -3.598
  370    HA   ARG  46           HA       ARG  46   9.988   7.162  -6.215
  371   1HB   ARG  46          1HB       ARG  46  11.016   9.334  -5.706
  372   2HB   ARG  46          2HB       ARG  46  11.543   8.718  -4.139
  373   1HG   ARG  46          1HG       ARG  46  13.034   7.153  -5.139
  374   2HG   ARG  46          2HG       ARG  46  12.311   7.370  -6.733
  375   1HD   ARG  46          1HD       ARG  46  13.122   9.691  -6.796
  376   2HD   ARG  46          2HD       ARG  46  13.823   9.498  -5.193
  377    HE   ARG  46           HE       ARG  46  14.861   7.489  -6.887
  378   1HH1  ARG  46          1HH1      ARG  46  14.900  10.915  -6.395
  379   2HH1  ARG  46          2HH1      ARG  46  16.491  11.130  -7.045
  380   1HH2  ARG  46          1HH2      ARG  46  16.949   7.764  -7.742
  381   2HH2  ARG  46          2HH2      ARG  46  17.651   9.347  -7.808
  382    H    GLY  47           H        GLY  47   9.146   6.291  -3.165
  383   1HA   GLY  47          1HA       GLY  47   9.802   4.634  -1.684
  384   2HA   GLY  47          2HA       GLY  47  11.375   4.601  -2.475
  385    H    ARG  48           H        ARG  48   8.490   2.974  -2.001
  386    HA   ARG  48           HA       ARG  48   8.564   1.449  -4.489
  387   1HB   ARG  48          1HB       ARG  48   9.567   0.413  -1.878
  388   2HB   ARG  48          2HB       ARG  48   8.625  -0.680  -2.891
  389   1HG   ARG  48          1HG       ARG  48  10.143  -0.147  -4.804
  390   2HG   ARG  48          2HG       ARG  48  11.126   0.826  -3.709
  391   1HD   ARG  48          1HD       ARG  48  12.214  -1.021  -3.048
  392   2HD   ARG  48          2HD       ARG  48  10.699  -1.696  -2.459
  393    HE   ARG  48           HE       ARG  48  10.684  -2.148  -5.187
  394   1HH1  ARG  48          1HH1      ARG  48  12.738  -2.867  -2.495
  395   2HH1  ARG  48          2HH1      ARG  48  13.329  -4.351  -3.164
  396   1HH2  ARG  48          1HH2      ARG  48  11.455  -4.095  -6.071
  397   2HH2  ARG  48          2HH2      ARG  48  12.603  -5.046  -5.189
  398    H    GLN  49           H        GLN  49   7.046  -0.670  -3.879
  399    HA   GLN  49           HA       GLN  49   4.470   0.554  -3.270
  400   1HB   GLN  49          1HB       GLN  49   5.383  -1.981  -4.546
  401   2HB   GLN  49          2HB       GLN  49   3.799  -1.978  -3.771
  402   1HG   GLN  49          1HG       GLN  49   2.893  -0.708  -5.406
  403   2HG   GLN  49          2HG       GLN  49   4.250   0.419  -5.382
  404   2HE2  GLN  49          2HE2      GLN  49   4.545   0.489  -7.690
  405   1HE2  GLN  49          1HE2      GLN  49   5.071  -0.858  -8.578
  406    H    VAL  50           H        VAL  50   3.056  -0.183  -1.652
  407    HA   VAL  50           HA       VAL  50   4.164  -2.034   0.351
  408    HB   VAL  50           HB       VAL  50   3.185   0.771   0.910
  409   1HG1  VAL  50          1HG1      VAL  50   3.230  -1.679   2.589
  410   2HG1  VAL  50          2HG1      VAL  50   3.876  -0.218   3.336
  411   3HG1  VAL  50          3HG1      VAL  50   2.222  -0.238   2.726
  412   1HG2  VAL  50          1HG2      VAL  50   5.637   0.226   0.287
  413   2HG2  VAL  50          2HG2      VAL  50   5.363   1.143   1.769
  414   3HG2  VAL  50          3HG2      VAL  50   5.715  -0.584   1.852
  415    H    CYS  51           H        CYS  51   2.711  -3.583   0.576
  416    HA   CYS  51           HA       CYS  51  -0.055  -3.237  -0.138
  417   1HB   CYS  51          1HB       CYS  51   1.354  -5.530   1.253
  418   2HB   CYS  51          2HB       CYS  51  -0.298  -5.575   0.639
  419    H    ALA  52           H        ALA  52  -1.704  -2.649   1.135
  420    HA   ALA  52           HA       ALA  52  -1.497  -2.989   4.040
  421   1HB   ALA  52          1HB       ALA  52  -0.855  -0.550   2.934
  422   2HB   ALA  52          2HB       ALA  52  -2.565  -0.359   3.320
  423   3HB   ALA  52          3HB       ALA  52  -1.419  -0.803   4.586
  424    H    ASP  53           H        ASP  53  -3.556  -2.576   5.136
  425    HA   ASP  53           HA       ASP  53  -5.852  -3.136   3.353
  426   1HB   ASP  53          1HB       ASP  53  -4.981  -4.318   5.908
  427   2HB   ASP  53          2HB       ASP  53  -6.695  -3.909   5.837
  428    H    LYS  54           H        LYS  54  -7.193  -1.476   3.164
  429    HA   LYS  54           HA       LYS  54  -7.144   0.929   4.464
  430   1HB   LYS  54          1HB       LYS  54  -9.632   1.076   3.944
  431   2HB   LYS  54          2HB       LYS  54  -8.584   0.707   2.574
  432   1HG   LYS  54          1HG       LYS  54  -9.042  -1.745   3.006
  433   2HG   LYS  54          2HG       LYS  54 -10.266  -1.240   4.171
  434   1HD   LYS  54          1HD       LYS  54 -10.575   0.204   1.676
  435   2HD   LYS  54          2HD       LYS  54 -10.609  -1.538   1.397
  436   1HE   LYS  54          1HE       LYS  54 -12.166  -1.398   3.607
  437   2HE   LYS  54          2HE       LYS  54 -12.517   0.176   2.893
  438   1HZ   LYS  54          1HZ       LYS  54 -13.014  -0.954   0.796
  439   2HZ   LYS  54          2HZ       LYS  54 -12.750  -2.458   1.541
  440   3HZ   LYS  54          3HZ       LYS  54 -14.035  -1.474   2.050
  441    H    SER  55           H        SER  55  -8.397  -2.094   5.631
  442    HA   SER  55           HA       SER  55 -10.102  -1.247   7.676
  443   1HB   SER  55          1HB       SER  55  -8.787  -3.690   6.930
  444   2HB   SER  55          2HB       SER  55  -8.645  -3.461   8.671
  445    HG   SER  55           HG       SER  55 -10.619  -4.515   7.876
  446    H    LYS  56           H        LYS  56  -6.589  -1.476   7.560
  447    HA   LYS  56           HA       LYS  56  -5.941  -1.176  10.243
  448   1HB   LYS  56          1HB       LYS  56  -4.543   0.061   7.857
  449   2HB   LYS  56          2HB       LYS  56  -3.847  -0.120   9.468
  450   1HG   LYS  56          1HG       LYS  56  -4.988  -2.606   8.386
  451   2HG   LYS  56          2HG       LYS  56  -3.631  -1.980   7.450
  452   1HD   LYS  56          1HD       LYS  56  -2.146  -2.129   9.252
  453   2HD   LYS  56          2HD       LYS  56  -3.444  -2.113  10.447
  454   1HE   LYS  56          1HE       LYS  56  -4.109  -4.360   9.854
  455   2HE   LYS  56          2HE       LYS  56  -2.997  -4.378   8.485
  456   1HZ   LYS  56          1HZ       LYS  56  -2.082  -3.979  11.273
  457   2HZ   LYS  56          2HZ       LYS  56  -2.214  -5.520  10.570
  458   3HZ   LYS  56          3HZ       LYS  56  -1.149  -4.377   9.910
  459    H    ASP  57           H        ASP  57  -4.569   1.123  10.667
  460    HA   ASP  57           HA       ASP  57  -6.736   3.126  10.768
  461   1HB   ASP  57          1HB       ASP  57  -4.365   2.584  12.544
  462   2HB   ASP  57          2HB       ASP  57  -5.188   4.144  12.571
  463    H    TRP  58           H        TRP  58  -3.188   2.924  10.435
  464    HA   TRP  58           HA       TRP  58  -2.912   5.592   9.473
  465   1HB   TRP  58          1HB       TRP  58  -0.628   4.891   8.816
  466   2HB   TRP  58          2HB       TRP  58  -1.012   4.442  10.477
  467    HD1  TRP  58           HD1      TRP  58  -1.483   1.864  10.987
  468    HE1  TRP  58           HE1      TRP  58  -0.788  -0.276   9.729
  469    HE3  TRP  58           HE3      TRP  58  -0.197   3.873   6.473
  470    HZ2  TRP  58           HZ2      TRP  58   0.185  -1.036   7.143
  471    HZ3  TRP  58           HZ3      TRP  58   0.611   2.423   4.634
  472    HH2  TRP  58           HH2      TRP  58   0.802  -0.026   4.963
  473    H    VAL  59           H        VAL  59  -3.625   2.532   7.989
  474    HA   VAL  59           HA       VAL  59  -3.008   3.311   5.297
  475    HB   VAL  59           HB       VAL  59  -4.817   1.114   6.334
  476   1HG1  VAL  59          1HG1      VAL  59  -3.680   1.712   3.588
  477   2HG1  VAL  59          2HG1      VAL  59  -4.393   0.161   4.033
  478   3HG1  VAL  59          3HG1      VAL  59  -5.383   1.621   4.039
  479   1HG2  VAL  59          1HG2      VAL  59  -1.920   1.131   5.427
  480   2HG2  VAL  59          2HG2      VAL  59  -2.498   0.847   7.069
  481   3HG2  VAL  59          3HG2      VAL  59  -2.848  -0.323   5.797
  482    H    LYS  60           H        LYS  60  -5.712   3.665   7.443
  483    HA   LYS  60           HA       LYS  60  -7.659   4.273   5.412
  484   1HB   LYS  60          1HB       LYS  60  -8.055   3.477   7.861
  485   2HB   LYS  60          2HB       LYS  60  -7.874   5.184   8.269
  486   1HG   LYS  60          1HG       LYS  60  -9.663   5.769   6.687
  487   2HG   LYS  60          2HG       LYS  60  -9.834   4.072   6.238
  488   1HD   LYS  60          1HD       LYS  60 -10.534   3.486   8.484
  489   2HD   LYS  60          2HD       LYS  60 -10.198   5.120   9.058
  490   1HE   LYS  60          1HE       LYS  60 -12.209   5.860   8.360
  491   2HE   LYS  60          2HE       LYS  60 -11.970   5.167   6.756
  492   1HZ   LYS  60          1HZ       LYS  60 -12.456   3.202   8.796
  493   2HZ   LYS  60          2HZ       LYS  60 -13.749   4.285   8.592
  494   3HZ   LYS  60          3HZ       LYS  60 -13.182   3.386   7.271
  495    H    LYS  61           H        LYS  61  -5.693   6.166   7.684
  496    HA   LYS  61           HA       LYS  61  -6.641   8.718   7.016
  497   1HB   LYS  61          1HB       LYS  61  -4.804   7.793   8.787
  498   2HB   LYS  61          2HB       LYS  61  -3.744   8.503   7.570
  499   1HG   LYS  61          1HG       LYS  61  -4.904  10.634   7.728
  500   2HG   LYS  61          2HG       LYS  61  -6.097   9.942   8.827
  501   1HD   LYS  61          1HD       LYS  61  -3.502   9.386   9.885
  502   2HD   LYS  61          2HD       LYS  61  -3.569  11.102   9.479
  503   1HE   LYS  61          1HE       LYS  61  -5.890  11.054  10.659
  504   2HE   LYS  61          2HE       LYS  61  -5.319   9.546  11.373
  505   1HZ   LYS  61          1HZ       LYS  61  -3.207  11.115  11.761
  506   2HZ   LYS  61          2HZ       LYS  61  -4.445  12.270  11.851
  507   3HZ   LYS  61          3HZ       LYS  61  -4.457  10.931  12.896
  508    H    LEU  62           H        LEU  62  -3.984   6.809   5.639
  509    HA   LEU  62           HA       LEU  62  -3.005   8.690   3.818
  510   1HB   LEU  62          1HB       LEU  62  -3.190   5.697   3.503
  511   2HB   LEU  62          2HB       LEU  62  -2.218   6.753   2.503
  512    HG   LEU  62           HG       LEU  62  -1.752   6.819   5.449
  513   1HD1  LEU  62          1HD1      LEU  62  -1.350   4.470   3.667
  514   2HD1  LEU  62          2HD1      LEU  62  -0.007   4.891   4.731
  515   3HD1  LEU  62          3HD1      LEU  62  -1.593   4.529   5.413
  516   1HD2  LEU  62          1HD2      LEU  62  -0.450   7.606   2.969
  517   2HD2  LEU  62          2HD2      LEU  62  -0.089   8.104   4.621
  518   3HD2  LEU  62          3HD2      LEU  62   0.624   6.628   3.970
  519    H    MET  63           H        MET  63  -5.559   6.265   3.439
  520    HA   MET  63           HA       MET  63  -6.207   6.610   0.775
  521   1HB   MET  63          1HB       MET  63  -7.964   6.045   3.164
  522   2HB   MET  63          2HB       MET  63  -8.595   6.077   1.517
  523   1HG   MET  63          1HG       MET  63  -6.519   4.474   1.066
  524   2HG   MET  63          2HG       MET  63  -6.707   4.136   2.786
  525   1HE   MET  63          1HE       MET  63  -7.149   3.280  -0.367
  526   2HE   MET  63          2HE       MET  63  -7.510   1.673   0.279
  527   3HE   MET  63          3HE       MET  63  -8.704   2.521  -0.700
  528    H    GLN  64           H        GLN  64  -7.179   8.546   3.560
  529    HA   GLN  64           HA       GLN  64  -8.793  10.342   1.952
  530   1HB   GLN  64          1HB       GLN  64  -8.236   9.947   4.816
  531   2HB   GLN  64          2HB       GLN  64  -8.429  11.634   4.337
  532   1HG   GLN  64          1HG       GLN  64 -10.589  11.170   3.344
  533   2HG   GLN  64          2HG       GLN  64 -10.382   9.437   3.601
  534   2HE2  GLN  64          2HE2      GLN  64 -12.632  10.670   4.727
  535   1HE2  GLN  64          1HE2      GLN  64 -12.453  10.755   6.413
  536    H    GLN  65           H        GLN  65  -5.547  10.178   3.216
  537    HA   GLN  65           HA       GLN  65  -4.914  12.951   2.791
  538   1HB   GLN  65          1HB       GLN  65  -3.411  10.499   3.557
  539   2HB   GLN  65          2HB       GLN  65  -2.489  11.821   2.841
  540   1HG   GLN  65          1HG       GLN  65  -4.378  12.837   4.790
  541   2HG   GLN  65          2HG       GLN  65  -3.333  11.616   5.515
  542   2HE2  GLN  65          2HE2      GLN  65  -2.927  14.174   6.430
  543   1HE2  GLN  65          1HE2      GLN  65  -1.505  14.832   5.776
  544    H    LEU  66           H        LEU  66  -4.693   9.985   0.934
  545    HA   LEU  66           HA       LEU  66  -3.627  11.541  -1.350
  546   1HB   LEU  66          1HB       LEU  66  -3.457   8.558  -1.160
  547   2HB   LEU  66          2HB       LEU  66  -2.499   9.655  -2.130
  548    HG   LEU  66           HG       LEU  66  -2.315   9.382   0.880
  549   1HD1  LEU  66          1HD1      LEU  66  -1.488   7.495  -0.798
  550   2HD1  LEU  66          2HD1      LEU  66  -0.143   8.611  -1.031
  551   3HD1  LEU  66          3HD1      LEU  66  -0.495   7.978   0.577
  552   1HD2  LEU  66          1HD2      LEU  66  -1.367  11.361  -1.021
  553   2HD2  LEU  66          2HD2      LEU  66  -1.254  11.369   0.739
  554   3HD2  LEU  66          3HD2      LEU  66  -0.012  10.566  -0.221
  555    HA   PRO  67           HA       PRO  67  -7.299  10.473  -3.507
  556   1HB   PRO  67          1HB       PRO  67  -6.378  10.569  -6.080
  557   2HB   PRO  67          2HB       PRO  67  -6.636  12.001  -5.073
  558   1HG   PRO  67          1HG       PRO  67  -4.096  10.704  -5.874
  559   2HG   PRO  67          2HG       PRO  67  -4.415  12.390  -5.439
  560   1HD   PRO  67          1HD       PRO  67  -3.237  10.416  -3.773
  561   2HD   PRO  67          2HD       PRO  67  -3.805  12.025  -3.267
  562    H    VAL  68           H        VAL  68  -5.315   9.062  -6.005
  563    HA   VAL  68           HA       VAL  68  -5.135   6.410  -5.272
  564    HB   VAL  68           HB       VAL  68  -7.815   7.011  -5.346
  565   1HG1  VAL  68          1HG1      VAL  68  -7.513   7.247  -7.902
  566   2HG1  VAL  68          2HG1      VAL  68  -7.322   5.494  -7.905
  567   3HG1  VAL  68          3HG1      VAL  68  -8.823   6.217  -7.326
  568   1HG2  VAL  68          1HG2      VAL  68  -6.371   4.934  -4.602
  569   2HG2  VAL  68          2HG2      VAL  68  -8.092   4.744  -4.935
  570   3HG2  VAL  68          3HG2      VAL  68  -6.902   4.273  -6.149
  571    H    THR  69           H        THR  69  -4.263   5.159  -6.904
  572    HA   THR  69           HA       THR  69  -3.219   6.561  -9.162
  573    HB   THR  69           HB       THR  69  -2.013   4.614  -9.620
  574    HG1  THR  69           HG1      THR  69  -3.354   3.001  -9.892
  575   1HG2  THR  69          1HG2      THR  69  -2.341   5.392  -6.913
  576   2HG2  THR  69          2HG2      THR  69  -2.225   3.633  -6.933
  577   3HG2  THR  69          3HG2      THR  69  -0.943   4.609  -7.648
  578    H    ALA  70           H        ALA  70  -4.650   7.209 -10.673
  579    HA   ALA  70           HA       ALA  70  -6.374   5.135 -11.876
  580   1HB   ALA  70          1HB       ALA  70  -7.899   7.092 -12.489
  581   2HB   ALA  70          2HB       ALA  70  -7.887   6.607 -10.794
  582   3HB   ALA  70          3HB       ALA  70  -6.986   8.033 -11.309
  583    H    ARG  71           H        ARG  71  -5.315   4.610 -13.695
  584    HA   ARG  71           HA       ARG  71  -5.203   6.438 -15.866
  585   1HB   ARG  71          1HB       ARG  71  -3.199   7.156 -14.429
  586   2HB   ARG  71          2HB       ARG  71  -2.468   5.620 -14.896
  587   1HG   ARG  71          1HG       ARG  71  -1.778   7.431 -16.428
  588   2HG   ARG  71          2HG       ARG  71  -2.731   6.212 -17.276
  589   1HD   ARG  71          1HD       ARG  71  -4.309   8.394 -16.067
  590   2HD   ARG  71          2HD       ARG  71  -3.238   8.897 -17.370
  591    HE   ARG  71           HE       ARG  71  -4.523   6.673 -18.355
  592   1HH1  ARG  71          1HH1      ARG  71  -5.454   9.703 -16.965
  593   2HH1  ARG  71          2HH1      ARG  71  -6.931   9.820 -17.863
  594   1HH2  ARG  71          1HH2      ARG  71  -6.459   6.820 -19.537
  595   2HH2  ARG  71          2HH2      ARG  71  -7.500   8.187 -19.319

  No H/Q in entry =         595