*HEADER   COMPLEX (ELECTRON TRANSPORT/PEPTIDE)    27-FEB-95   1MDI    
*TITLE    HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE   
*TITLE   2 INTERMEDIATE BETWEEN MUTANT HUMAN THIOREDOXIN AND A 13     
*TITLE   3 RESIDUE PEPTIDE COMPRISING ITS TARGET SITE IN HUMAN NFKB   
*COMPND   THIOREDOXIN MUTANT WITH CYS 35 REPLACED BY ALA, CYS 62      
*COMPND  2 REPLACED BY ALA, CYS 69 REPLACED BY ALA, CYS 73 REPLACED BY
*COMPND  3 ALA (C35A,C62A,C69A,C73A) COMPLEXED WITH NFKB PEPTIDE      
*COMPND  4 (RESIDUES 56 - 68 OF THE P50 SUBUNIT OF NFKB)              
*SOURCE   MOLECULE: THIOREDOXIN;                                      
*SOURCE  2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                         
*SOURCE  3 ORGANISM_COMMON: HUMAN;                                    
*SOURCE  4 MOLECULE: NFKB;                                            
*SOURCE  5 SYNTHETIC: NON-BIOLOGICAL SOURCE                           
*AUTHOR   G.M.CLORE,J.QIN,A.M.GRONENBORN                              
*REVDAT  1   03-JUN-95 1MDI    0                                      

REMARK  Experimental restraints used for the structure determination
REMARK  of the solution NMR structure of mixed disulfide
REMARK  intermediate between
REMARK  human thioredoxin (C35A, C62A, C69A, C73A) mutant and a 13
REMARK  residue peptide comprising its target site in human NFkB 
REMARK  (residues 56-68 of the p50 subunit of NFkB)
REMARK
REMARK   Authors: G.M. Clore, J. Qin, and A.M. Gronenborn
REMARK            Laboratory of Chemical Physics, Bldg 5, Rm 132
REMARK            NIDDK, National Institutes of Health
REMARK            Bethesda, MD 20892
REMARK  Tel: (301) 496 0782; FAX (301) 496 0825; 
REMARK  e-mail: clore@vger.niddk.nih.gov
REMARK   
REMARK
REMARK    Details of the structure determination and all structural
REMARK    statistics are given in ref. 1 (i.e. agreement with experimental
REMARK    restraints, deviations from ideality for bond lengths, angles,
REMARK    planes and chirality, non-bonded contacts, atomic rms differences
REMARK    between the calculated structures).
REMARK
REMARK
REMARK   References:
REMARK  J. Qin, G.M. Clore and A.M. Gronenborn
REMARK  Solution structure of human thioredoxin in a mixed disulfide 
REMARK  intermediate complex with its target peptide from the transcription
REMARK  factor NFkB. Structure in press (1995) March issue
REMARK
REMARK   In the coordinate file the residues are numbered 1-105 for thioredoxin
REMARK   106-118 for the peptide (corresponding to residues 56-68 of the
REMARK   p50 subunit of NFkB), and 201-206 for the 6 bound water molecules.
REMARK
REMARK    The NOE restraints are given in (A), the torsion angle restraints
REMARK    in (B), the coupling constant restraints in (C)
REMARK    and the table of proton chemical shift assignments in (D)
REMARK
REMARK

A. NOE interproton distance restraints

The restraints are represented by square-well potentials with the upper (u)
and lower (l) limits given  by u=i+k and l=i-j where the numbers are
entered in the order i,j,k. [Clore et al. (1986) EMBO J. 5, 2729-2735]

The NOEs are classified into three distance ranges corresponding to
strong, medium and weak NOEs.  These are 1.8-2.7 A, 1.8-3.3 A and 1.8-5.0 A,
respectively.  Appropriate corrections to the upper limits for distances
involving methyl, methylene and Tyr and Phe aromatic ring protons, to account
for centre averaging, are carried out as described by Wuthrich et al. 
[J. Mol. Biol. 169, 949-961 (1983)].  In addition, an extra 0.5 A is added
to the upper limits of distances involving methyl protons [Clore et al.
(1983) Biochemistry 26, 8012-8023; Wagner et al. (1987) 
J. Mol. Biol. 196, 611-640].

The atom notation follows standard PDB format.  The # indicates a single
wild card, and the * a full wild card. e.g. For Leu, HD* representes all the
methyl protons; for a normal methylene beta proton, HB# represents the 
two protons.  In these cases, the distances are calculated as centre 
 averages.

Note that the hard sphere van der Waals repulsion term ensures that
the minimum lower limit for all distances is the sum of the relevant
hard sphere atom radii.

B. Torsion angle restraints

The torsion angle restraints are derived from coupling constant and NOE data
using the conformational grid search program STEREOSEARCH [Nilges, M.,
Clore, G.M. & Gronenborn, A.M. (1990) Biopolymers 29, 813-822].
They are represented by a square well potential
[Clore et al. (1986) EMBO J. 5, 2729-2735].  The upper and lower limits are 
given by i+j and i-j respectively, where the numbers are entered in the order
x,i,j,m.  x is the force constant and m the exponent used to compute the
torsion angle restraints target function.

C.   Three-bond HN-Halpha coupling constant restraints

The first number is the coupling constant, the second has no significance. 
A quadratic harmonic potential is
employed in the target function. [D.S. Garrett, J. Kuszewski, T. Hancock, P.J. 
Lodi, A.M. Gronenborn and G.M. Clore, J. Magn. Reson. Series B 104, 
99-103 (1994)]


D.  13Ca and 13Cb chemical shift restraints
The first number is the 13Ca shift, the second the 13Cb shift. (For Gly,
there is no 13Cb shift and the number 0 is given). A quadratic harmonic
potential is employed in the target function [J. Kuszesski, J. Qin,
A.M. Gronenborn and G.M. Clore. J MAgn. Reson. Ser B 106, 92-96 (1995)]


E.  Complete table of 1H, 13C and 15N assignments.


A. Interproton distance restraints
assign (resid 3 and name HG#)(resid 3 and name HN) 4.0 3.2 2.0
assign (resid 3 and name HA)(resid 3 and name HN) 4.0 2.2 1.0
assign (resid 3 and name HB2)(resid 3 and name HN) 3.0 1.2 0.5
assign (resid 4 and name HG#)(resid 4 and name HE2#) 4.0 4.2 3.0
assign (resid 4 and name HG#)(resid 4 and name HE2#) 4.0 4.2 3.0
assign (resid 4 and name HA)(resid 4 and name HN) 4.0 2.2 1.0
assign (resid 5 and name HB)(resid 5 and name HN) 2.5 0.7 0.4
assign (resid 5 and name HG1#)(resid 5 and name HN) 4.0 3.2 2.0
assign (resid 5 and name HD1#)(resid 5 and name HN) 4.0 3.7 2.5
assign (resid 5 and name HG1#)(resid 5 and name HN) 4.0 3.2 2.0
assign (resid 6 and name HA)(resid 6 and name HN) 4.0 2.2 1.0
assign (resid 6 and name HB2)(resid 6 and name HN) 3.0 1.2 0.5
assign (resid 7 and name HB2)(resid 7 and name HN) 4.0 2.2 1.0
assign (resid 7 and name HA)(resid 7 and name HN) 4.0 2.2 1.0
assign (resid 8 and name HB#)(resid 8 and name HN) 2.5 1.3 1.0
assign (resid 8 and name HA)(resid 8 and name HN) 3.0 1.2 0.5
assign (resid 9 and name HG2#)(resid 9 and name HN) 4.0 3.7 2.5
assign (resid 9 and name HA)(resid 9 and name HN) 2.5 0.7 0.4
assign (resid 10 and name HB#)(resid 10 and name HN) 2.5 1.8 1.5
assign (resid 10 and name HA)(resid 10 and name HN) 2.5 0.7 0.4
assign (resid 11 and name HB1)(resid 11 and name HN) 3.0 1.2 0.5
assign (resid 11 and name HB2)(resid 11 and name HN) 2.5 0.7 0.4
assign (resid 11 and name HA)(resid 11 and name HN) 3.0 1.2 0.5
assign (resid 12 and name HA)(resid 12 and name HE2#) 4.0 3.2 2.0
assign (resid 12 and name HA)(resid 12 and name HN) 3.0 1.2 0.5
assign (resid 12 and name HB#)(resid 12 and name HN) 2.5 1.3 1.0
assign (resid 13 and name HG#)(resid 13 and name HN) 4.0 3.2 2.0
assign (resid 13 and name HA)(resid 13 and name HN) 2.5 0.7 0.4
assign (resid 13 and name HG#)(resid 13 and name HN) 3.0 2.2 1.5
assign (resid 13 and name HB2)(resid 13 and name HN) 2.5 0.7 0.4
assign (resid 13 and name HB1)(resid 13 and name HN) 3.0 1.2 0.5
assign (resid 14 and name HB#)(resid 14 and name HN) 2.5 1.8 1.5
assign (resid 14 and name HA)(resid 14 and name HN) 4.0 2.2 1.0
assign (resid 15 and name HD2#)(resid 15 and name HN) 4.0 3.7 2.5
assign (resid 15 and name HB2)(resid 15 and name HN) 3.0 1.2 0.5
assign (resid 15 and name HA)(resid 15 and name HN) 3.0 1.2 0.5
assign (resid 15 and name HD1#)(resid 15 and name HN) 4.0 3.7 2.5
assign (resid 15 and name HG)(resid 15 and name HN) 2.5 0.7 0.4
assign (resid 16 and name HA)(resid 16 and name HN) 3.0 1.2 0.5
assign (resid 16 and name HB#)(resid 16 and name HN) 2.5 1.3 1.0
assign (resid 17 and name HB#)(resid 17 and name HN) 2.5 1.8 1.5
assign (resid 17 and name HA)(resid 17 and name HN) 3.0 1.2 0.5
assign (resid 18 and name HB#)(resid 18 and name HN) 2.5 1.8 1.5
assign (resid 18 and name HA)(resid 18 and name HN) 2.5 0.7 0.4
assign (resid 19 and name HA2)(resid 19 and name HN) 2.5 1.3 1.0
assign (resid 19 and name HA1)(resid 19 and name HN) 2.5 1.3 1.0
assign (resid 20 and name HA)(resid 20 and name HN) 3.0 1.2 0.5
assign (resid 20 and name HB#)(resid 20 and name HN) 3.0 1.8 1.1
assign (resid 21 and name HB#)(resid 21 and name HN) 2.5 1.3 1.0
assign (resid 21 and name HD#)(resid 21 and name HN) 2.5 1.7 1.4
assign (resid 21 and name HA)(resid 21 and name HN) 3.0 1.2 0.5
assign (resid 21 and name HG#)(resid 21 and name HN) 4.0 3.2 2.0
assign (resid 22 and name HD2#)(resid 22 and name HN) 4.0 3.7 2.5
assign (resid 22 and name HA)(resid 22 and name HN) 3.0 1.2 0.5
assign (resid 22 and name HB2)(resid 22 and name HN) 3.0 1.2 0.5
assign (resid 22 and name HB1)(resid 22 and name HN) 2.5 0.7 0.4
assign (resid 22 and name HG)(resid 22 and name HN) 4.0 2.2 1.0
assign (resid 22 and name HD1#)(resid 22 and name HN) 4.0 3.7 2.5
assign (resid 23 and name HG2#)(resid 23 and name HN) 3.0 2.7 2.0
assign (resid 23 and name HB)(resid 23 and name HN) 3.0 1.2 0.5
assign (resid 23 and name HA)(resid 23 and name HN) 4.0 2.2 1.0
assign (resid 24 and name HA)(resid 24 and name HN) 2.5 0.7 0.4
assign (resid 24 and name HG1#)(resid 24 and name HN) 4.0 3.7 2.5
assign (resid 25 and name HG2#)(resid 25 and name HN) 3.0 2.7 2.0
assign (resid 25 and name HN)(resid 25 and name HG1#) 4.0 3.7 2.5
assign (resid 25 and name HA)(resid 25 and name HN) 4.0 2.2 1.0
assign (resid 25 and name HB)(resid 25 and name HN) 4.0 2.2 1.0
assign (resid 26 and name HA)(resid 26 and name HN) 4.0 2.2 1.0
assign (resid 27 and name HB1)(resid 27 and name HN) 4.0 2.2 1.0
assign (resid 27 and name HD1)(resid 27 and name HN) 4.0 2.2 1.0
assign (resid 27 and name HB2)(resid 27 and name HN) 4.0 2.2 1.0
assign (resid 27 and name HA)(resid 27 and name HN) 4.0 2.2 1.0
assign (resid 28 and name HA)(resid 28 and name HN) 4.0 2.2 1.0
assign (resid 28 and name HB1)(resid 28 and name HN) 4.0 2.2 1.0
assign (resid 29 and name HA)(resid 29 and name HN) 4.0 2.2 1.0
assign (resid 30 and name HA)(resid 30 and name HN) 4.0 2.2 1.0
assign (resid 30 and name HB)(resid 30 and name HN) 4.0 2.2 1.0
assign (resid 30 and name HG2#)(resid 30 and name HN) 3.0 2.7 2.0
assign (resid 31 and name HA)(resid 31 and name HN) 4.0 2.2 1.0
assign (resid 31 and name HD1)(resid 31 and name HN) 3.0 1.2 0.5
assign (resid 31 and name HB2)(resid 31 and name HN) 4.0 2.2 1.0
assign (resid 31 and name HB1)(resid 31 and name HN) 4.0 2.2 1.0
assign (resid 32 and name HB2)(resid 32 and name HN) 3.0 1.2 0.5
assign (resid 32 and name HA)(resid 32 and name HN) 4.0 2.2 1.0
assign (resid 33 and name HA1)(resid 33 and name HN) 3.0 1.8 1.1
assign (resid 33 and name HA2)(resid 33 and name HN) 3.0 1.8 1.1
assign (resid 35 and name HB#)(resid 35 and name HN) 2.5 1.8 1.5
assign (resid 35 and name HA)(resid 35 and name HN) 4.0 2.2 1.0
assign (resid 36 and name HA)(resid 36 and name HN) 3.0 1.2 0.5
assign (resid 36 and name HB#)(resid 36 and name HN) 2.5 1.3 1.0
assign (resid 36 and name HG#)(resid 36 and name HN) 3.0 2.2 1.5
assign (resid 37 and name HA)(resid 37 and name HN) 3.0 1.2 0.5
assign (resid 37 and name HB#)(resid 37 and name HN) 2.5 1.3 1.0
assign (resid 37 and name HG#)(resid 37 and name HN) 4.0 3.2 2.0
assign (resid 38 and name HA)(resid 38 and name HN) 4.0 2.2 1.0
assign (resid 38 and name HG2#)(resid 38 and name HN) 3.0 2.7 2.0
assign (resid 38 and name HB)(resid 38 and name HN) 3.0 1.2 0.5
assign (resid 39 and name HG#)(resid 39 and name HN) 4.0 3.2 2.0
assign (resid 39 and name HB#)(resid 39 and name HN) 2.5 1.3 1.0
assign (resid 39 and name HA)(resid 39 and name HN) 4.0 2.2 1.0
assign (resid 41 and name HB1)(resid 41 and name HN) 4.0 2.2 1.0
assign (resid 41 and name HD2)(resid 41 and name HN) 4.0 2.2 1.0
assign (resid 41 and name HB2)(resid 41 and name HN) 4.0 2.2 1.0
assign (resid 42 and name HB2)(resid 42 and name HN) 3.0 1.2 0.5
assign (resid 42 and name HA)(resid 42 and name HN) 4.0 2.2 1.0
assign (resid 42 and name HB1)(resid 42 and name HN) 4.0 2.2 1.0
assign (resid 42 and name HD2)(resid 42 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 43 and name HB#)(resid 43 and name HN) 3.0 1.8 1.1
assign (resid 43 and name HA)(resid 43 and name HN) 4.0 2.2 1.0
assign (resid 44 and name HA)(resid 44 and name HN) 4.0 2.2 1.0
assign (resid 45 and name HA)(resid 45 and name HN) 4.0 2.2 1.0
assign (resid 45 and name HG)(resid 45 and name HN) 2.5 0.7 0.4
assign (resid 45 and name HD2#)(resid 45 and name HN) 4.0 3.7 2.5
assign (resid 45 and name HB2)(resid 45 and name HN) 4.0 2.2 1.0
assign (resid 46 and name HB#)(resid 46 and name HN) 3.0 1.8 1.1
assign (resid 46 and name HA)(resid 46 and name HN) 3.0 1.2 0.5
assign (resid 47 and name HG#)(resid 47 and name HN) 4.0 3.2 2.0
assign (resid 47 and name HG#)(resid 47 and name HN) 4.0 3.2 2.0
assign (resid 47 and name HA)(resid 47 and name HN) 4.0 2.2 1.0
assign (resid 47 and name HB1)(resid 47 and name HN) 3.0 1.2 0.8
assign (resid 47 and name HB2)(resid 47 and name HN) 3.0 1.2 0.5
assign (resid 48 and name HG#)(resid 48 and name HN) 4.0 3.2 2.0
assign (resid 48 and name HB2)(resid 48 and name HN) 3.0 1.2 0.5
assign (resid 48 and name HB1)(resid 48 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 HD1)(resid 49 and name HN) 4.0 2.2 1.0
assign (resid 49 and name HB#)(resid 49 and name HN) 3.0 1.8 1.1
assign (resid 49 and name HA)(resid 49 and name HN) 4.0 2.2 1.0
assign (resid 50 and name HB1)(resid 50 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 50 and name HB2)(resid 50 and name HN) 4.0 2.2 1.0
assign (resid 51 and name HB1)(resid 51 and name HN) 3.0 1.2 0.5
assign (resid 51 and name HB2)(resid 51 and name HN) 3.0 1.2 0.5
assign (resid 51 and name HA)(resid 51 and name HN) 2.5 0.7 0.4
assign (resid 52 and name HG2#)(resid 52 and name HN) 3.0 2.7 2.0
assign (resid 52 and name HB)(resid 52 and name HN) 2.5 0.7 0.4
assign (resid 52 and name HA)(resid 52 and name HN) 3.0 1.2 0.5
assign (resid 52 and name HG1#)(resid 52 and name HN) 4.0 3.7 2.5
assign (resid 53 and name HD1#)(resid 53 and name HN) 3.0 2.7 2.0
assign (resid 53 and name HB)(resid 53 and name HN) 3.0 1.2 0.5
assign (resid 53 and name HA)(resid 53 and name HN) 4.0 2.2 1.0
assign (resid 53 and name HG1#)(resid 53 and name HN) 4.0 3.2 2.0
assign (resid 53 and name HG1#)(resid 53 and name HN) 4.0 3.2 2.0
assign (resid 54 and name HA)(resid 54 and name HN) 4.0 2.2 1.0
assign (resid 54 and name HD1)(resid 54 and name HN) 4.0 2.2 1.0
assign (resid 54 and name HB2)(resid 54 and name HN) 4.0 2.2 1.0
assign (resid 55 and name HA)(resid 55 and name HN) 4.0 2.2 1.0
assign (resid 55 and name HB2)(resid 55 and name HN) 4.0 2.2 1.0
assign (resid 55 and name HG)(resid 55 and name HN) 4.0 2.2 1.0
assign (resid 56 and name HA)(resid 56 and name HN) 4.0 2.2 1.0
assign (resid 56 and name HG#)(resid 56 and name HN) 4.0 3.2 2.0
assign (resid 57 and name HA)(resid 57 and name HN) 4.0 2.2 1.0
assign (resid 57 and name HG2#)(resid 57 and name HN) 4.0 3.7 2.5
assign (resid 57 and name HG1#)(resid 57 and name HN) 4.0 3.7 2.5
assign (resid 57 and name HB)(resid 57 and name HN) 4.0 2.2 1.0
assign (resid 58 and name HB1)(resid 58 and name HN) 4.0 2.2 1.0
assign (resid 58 and name HB2)(resid 58 and name HN) 3.0 1.2 0.5
assign (resid 58 and name HA)(resid 58 and name HN) 4.0 2.2 1.0
assign (resid 59 and name HG1#)(resid 59 and name HN) 3.0 2.7 2.0
assign (resid 59 and name HG2#)(resid 59 and name HN) 3.0 2.7 2.0
assign (resid 59 and name HA)(resid 59 and name HN) 4.0 2.2 1.0
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) 4.0 2.2 1.0
assign (resid 61 and name HB2)(resid 61 and name HN) 4.0 2.2 1.0
assign (resid 61 and name HB1)(resid 61 and name HN) 4.0 2.2 1.0
assign (resid 62 and name HA)(resid 62 and name HN) 4.0 2.2 1.0
assign (resid 62 and name HB#)(resid 62 and name HN) 2.5 1.8 1.5
assign (resid 63 and name HG#)(resid 63 and name HE2#) 4.0 4.2 3.0
assign (resid 63 and name HG#)(resid 63 and name HE2#) 4.0 4.2 3.0
assign (resid 63 and name HA)(resid 63 and name HN) 3.0 1.2 0.5
assign (resid 63 and name HG#)(resid 63 and name HN) 3.0 2.2 1.5
assign (resid 64 and name HA)(resid 64 and name HN) 3.0 1.2 0.5
assign (resid 64 and name HB1)(resid 64 and name HN) 3.0 1.2 0.5
assign (resid 64 and name HB2)(resid 64 and name HN) 3.0 1.2 0.5
assign (resid 65 and name HG2#)(resid 65 and name HN) 2.5 2.2 1.9
assign (resid 65 and name HG1#)(resid 65 and name HN) 4.0 3.7 2.5
assign (resid 65 and name HB)(resid 65 and name HN) 3.0 1.2 0.5
assign (resid 65 and name HA)(resid 65 and name HN) 4.0 2.2 1.0
assign (resid 66 and name HB#)(resid 66 and name HN) 2.5 1.8 1.5
assign (resid 66 and name HA)(resid 66 and name HN) 4.0 2.2 1.0
assign (resid 67 and name HB#)(resid 67 and name HN) 2.5 1.3 1.0
assign (resid 67 and name HA)(resid 67 and name HN) 3.0 1.2 0.5
assign (resid 68 and name HG#)(resid 68 and name HN) 4.0 3.2 2.0
assign (resid 68 and name HB#)(resid 68 and name HN) 2.5 1.3 1.0
assign (resid 68 and name HA)(resid 68 and name HN) 3.0 1.2 0.5
assign (resid 69 and name HB#)(resid 69 and name HN) 2.5 1.8 1.5
assign (resid 69 and name HA)(resid 69 and name HN) 3.0 1.2 0.5
assign (resid 70 and name HA)(resid 70 and name HN) 2.5 0.7 0.4
assign (resid 70 and name HB1)(resid 70 and name HN) 4.0 2.2 1.0
assign (resid 70 and name HG#)(resid 70 and name HN) 3.0 2.2 1.5
assign (resid 71 and name HA)(resid 71 and name HN) 4.0 2.2 1.0
assign (resid 71 and name HB)(resid 71 and name HN) 3.0 1.2 0.5
assign (resid 71 and name HG2#)(resid 71 and name HN) 3.0 2.7 2.0
assign (resid 71 and name HG1#)(resid 71 and name HN) 4.0 3.7 2.5
assign (resid 72 and name HB2)(resid 72 and name HN) 4.0 2.2 1.0
assign (resid 72 and name HA)(resid 72 and name HN) 4.0 2.2 1.0
assign (resid 72 and name HG#)(resid 72 and name HN) 4.0 3.2 2.0
assign (resid 72 and name HB1)(resid 72 and name HN) 4.0 2.2 1.0
assign (resid 73 and name HA)(resid 73 and name HN) 4.0 2.2 1.0
assign (resid 73 and name HB#)(resid 73 and name HN) 2.5 1.8 1.5
assign (resid 74 and name HG2#)(resid 74 and name HN) 4.0 3.7 2.5
assign (resid 76 and name HB)(resid 76 and name HN) 4.0 2.2 1.0
assign (resid 77 and name HB2)(resid 77 and name HN) 4.0 2.2 1.0
assign (resid 77 and name HD2)(resid 77 and name HN) 4.0 2.2 1.0
assign (resid 77 and name HB1)(resid 77 and name HN) 4.0 2.2 1.0
assign (resid 78 and name HA)(resid 78 and name HN) 4.0 2.2 1.0
assign (resid 78 and name HB2)(resid 78 and name HN) 4.0 2.2 1.0
assign (resid 78 and name HB2)(resid 78 and name HE2#) 4.0 3.2 2.0
assign (resid 79 and name HB2)(resid 79 and name HN) 4.0 2.2 1.0
assign (resid 79 and name HD1)(resid 79 and name HN) 4.0 2.2 1.2
assign (resid 79 and name HA)(resid 79 and name HN) 4.0 2.2 1.0
assign (resid 79 and name HB1)(resid 79 and name HN) 4.0 2.2 1.0
assign (resid 80 and name HB2)(resid 80 and name HN) 4.0 2.2 1.0
assign (resid 80 and name HD2)(resid 80 and name HN) 4.0 2.2 1.0
assign (resid 80 and name HB1)(resid 80 and name HN) 4.0 2.2 1.0
assign (resid 80 and name HA)(resid 80 and name HN) 4.0 2.2 1.0
assign (resid 81 and name HG#)(resid 81 and name HN) 4.0 3.2 2.0
assign (resid 81 and name HA)(resid 81 and name HN) 4.0 2.2 1.0
assign (resid 82 and name HB1)(resid 82 and name HN) 4.0 2.2 1.0
assign (resid 82 and name HB2)(resid 82 and name HN) 4.0 2.2 1.0
assign (resid 82 and name HA)(resid 82 and name HN) 2.5 0.7 0.4
assign (resid 82 and name HG#)(resid 82 and name HN) 3.0 2.2 1.5
assign (resid 83 and name HA1)(resid 83 and name HN) 2.5 1.3 1.0
assign (resid 83 and name HA2)(resid 83 and name HN) 2.5 1.3 1.0
assign (resid 84 and name HA)(resid 84 and name HN) 3.0 1.2 0.5
assign (resid 84 and name HB2)(resid 84 and name HN) 2.5 0.7 0.4
assign (resid 84 and name HG#)(resid 84 and name HN) 3.0 2.2 1.5
assign (resid 85 and name HA)(resid 85 and name HN) 4.0 2.2 1.0
assign (resid 85 and name HB2)(resid 85 and name HN) 2.5 0.7 0.4
assign (resid 85 and name HB1)(resid 85 and name HN) 2.5 0.7 0.4
assign (resid 86 and name HA)(resid 86 and name HN) 4.0 2.2 1.0
assign (resid 86 and name HG2#)(resid 86 and name HN) 2.5 2.2 1.9
assign (resid 86 and name HG1#)(resid 86 and name HN) 4.0 3.7 2.5
assign (resid 87 and name HA1)(resid 87 and name HN) 4.0 2.8 1.6
assign (resid 87 and name HA2)(resid 87 and name HN) 4.0 2.8 1.6
assign (resid 88 and name HA)(resid 88 and name HN) 4.0 2.2 1.0
assign (resid 88 and name HB1)(resid 88 and name HN) 4.0 2.2 1.0
assign (resid 88 and name HB2)(resid 88 and name HN) 3.0 1.2 1.0
assign (resid 89 and name HB1)(resid 89 and name HN) 4.0 2.2 1.0
assign (resid 89 and name HA)(resid 89 and name HN) 4.0 2.2 1.0
assign (resid 89 and name HD2)(resid 89 and name HN) 4.0 2.2 1.0
assign (resid 90 and name HA)(resid 90 and name HN) 4.0 2.2 1.0
assign (resid 90 and name HB2)(resid 90 and name HN) 4.0 2.2 1.0
assign (resid 91 and name HA1)(resid 91 and name HN) 4.0 2.8 1.6
assign (resid 91 and name HA2)(resid 91 and name HN) 4.0 2.8 1.6
assign (resid 92 and name HB#)(resid 92 and name HN) 4.0 3.3 2.1
assign (resid 92 and name HA)(resid 92 and name HN) 4.0 2.2 1.0
assign (resid 93 and name HB2)(resid 93 and name HD21) 4.0 3.2 2.0
assign (resid 93 and name HB1)(resid 93 and name HD21) 4.0 3.2 2.0
assign (resid 93 and name HB2)(resid 93 and name HD22) 4.0 3.2 2.0
assign (resid 93 and name HB1)(resid 93 and name HD22) 4.0 3.2 2.0
assign (resid 93 and name HB1)(resid 93 and name HN) 4.0 2.2 1.0
assign (resid 93 and name HB2)(resid 93 and name HN) 4.0 2.2 1.0
assign (resid 93 and name HA)(resid 93 and name HN) 4.0 2.2 1.0
assign (resid 94 and name HG#)(resid 94 and name HN) 4.0 3.2 2.0
assign (resid 94 and name HA)(resid 94 and name HN) 4.0 2.2 1.0
assign (resid 94 and name HB1)(resid 94 and name HN) 3.0 1.2 0.5
assign (resid 94 and name HD#)(resid 94 and name HN) 4.0 3.2 2.0
assign (resid 94 and name HG#)(resid 94 and name HN) 4.0 3.2 2.0
assign (resid 94 and name HD#)(resid 94 and name HN) 4.0 3.2 2.0
assign (resid 95 and name HA)(resid 95 and name HN) 3.0 1.2 0.5
assign (resid 95 and name HB2)(resid 95 and name HN) 3.0 1.2 0.5
assign (resid 95 and name HG#)(resid 95 and name HN) 4.0 3.2 2.0
assign (resid 95 and name HB1)(resid 95 and name HN) 3.0 1.2 0.5
assign (resid 96 and name HG#)(resid 96 and name HN) 4.0 3.2 2.0
assign (resid 96 and name HB#)(resid 96 and name HN) 3.0 1.8 1.1
assign (resid 96 and name HA)(resid 96 and name HN) 3.0 1.2 0.5
assign (resid 96 and name HB1)(resid 96 and name HN) 3.0 1.2 0.5
assign (resid 97 and name HB2)(resid 97 and name HN) 3.0 1.2 0.5
assign (resid 97 and name HD2#)(resid 97 and name HN) 4.0 3.7 2.5
assign (resid 97 and name HB1)(resid 97 and name HN) 3.0 1.2 0.8
assign (resid 97 and name HD1#)(resid 97 and name HN) 4.0 3.7 2.5
assign (resid 97 and name HA)(resid 97 and name HN) 4.0 2.2 1.0
assign (resid 98 and name HG#)(resid 98 and name HN) 4.0 3.2 2.0
assign (resid 98 and name HB#)(resid 98 and name HN) 2.5 1.3 1.0
assign (resid 98 and name HA)(resid 98 and name HN) 3.0 1.2 0.5
assign (resid 99 and name HB#)(resid 99 and name HN) 2.5 1.8 1.5
assign (resid 99 and name HA)(resid 99 and name HN) 2.5 0.7 0.4
assign (resid 100 and name HG2#)(resid 100 and name HN) 4.0 3.7 2.5
assign (resid 100 and name HB)(resid 100 and name HN) 3.0 1.2 0.5
assign (resid 100 and name HA)(resid 100 and name HN) 3.0 1.2 0.5
assign (resid 101 and name HG2#)(resid 101 and name HN) 4.0 3.7 2.5
assign (resid 101 and name HB)(resid 101 and name HN) 3.0 1.2 0.5
assign (resid 101 and name HA)(resid 101 and name HN) 3.0 1.2 0.5
assign (resid 101 and name HG1#)(resid 101 and name HN) 4.0 3.2 2.0
assign (resid 102 and name HA)(resid 102 and name HD21) 4.0 3.2 2.0
assign (resid 102 and name HA)(resid 102 and name HN) 3.0 1.2 0.5
assign (resid 102 and name HD21)(resid 102 and name HN) 4.0 3.2 2.0
assign (resid 102 and name HB#)(resid 102 and name HN) 2.5 1.3 1.0
assign (resid 102 and name HA)(resid 102 and name HD22) 4.0 3.2 2.0
assign (resid 103 and name HB2)(resid 103 and name HN) 2.5 0.7 0.4
assign (resid 103 and name HA)(resid 103 and name HN) 3.0 1.2 0.5
assign (resid 103 and name HB1)(resid 103 and name HN) 3.0 1.2 0.5
assign (resid 103 and name HG#)(resid 103 and name HN) 4.0 3.2 2.0
assign (resid 104 and name HD2#)(resid 104 and name HN) 4.0 3.7 2.5
assign (resid 104 and name HG)(resid 104 and name HN) 2.5 0.7 0.4
assign (resid 104 and name HA)(resid 104 and name HN) 3.0 1.2 0.5
assign (resid 104 and name HD1#)(resid 104 and name HN) 4.0 3.7 2.5
assign (resid 104 and name HB1)(resid 104 and name HN) 4.0 2.2 1.0
assign (resid 105 and name HB)(resid 105 and name HN) 3.0 1.2 0.5
assign (resid 105 and name HG1#)(resid 105 and name HN) 2.5 2.2 1.9
assign (resid 105 and name HA)(resid 105 and name HN) 3.0 1.2 0.5
assign (resid 1 and name HA)(resid 1 and name HB#) 4.0 3.2 2.0
assign (resid 2 and name HA)(resid 2 and name HB) 4.0 2.2 1.0
assign (resid 2 and name HG2#)(resid 2 and name HA) 3.0 2.3 1.4
assign (resid 2 and name HG1#)(resid 2 and name HA) 3.0 2.3 1.4
assign (resid 3 and name HD#)(resid 3 and name HB1) 3.0 2.2 1.3
assign (resid 3 and name HE#)(resid 3 and name HB1) 4.0 3.2 2.0
assign (resid 3 and name HB1)(resid 3 and name HA) 3.0 1.2 0.3
assign (resid 3 and name HG#)(resid 3 and name HA) 4.0 2.8 1.6
assign (resid 3 and name HB2)(resid 3 and name HA) 3.0 1.2 0.3
assign (resid 3 and name HD#)(resid 3 and name HA) 4.0 3.2 2.0
assign (resid 3 and name HB2)(resid 3 and name HE#) 4.0 3.2 2.0
assign (resid 3 and name HB2)(resid 3 and name HD#) 3.0 2.2 1.3
assign (resid 3 and name HA)(resid 3 and name HD#) 4.0 3.2 2.0
assign (resid 3 and name HB2)(resid 3 and name HD#) 4.0 3.2 2.0
assign (resid 4 and name HA)(resid 4 and name HG#) 4.0 2.8 1.6
assign (resid 4 and name HA)(resid 4 and name HB#) 3.0 2.2 1.3
assign (resid 5 and name HD1#)(resid 5 and name HB) 4.0 3.7 2.5
assign (resid 5 and name HG2#)(resid 5 and name HA) 3.0 2.3 1.4
assign (resid 5 and name HD1#)(resid 5 and name HA) 3.0 2.7 1.8
assign (resid 5 and name HA)(resid 5 and name HG1#) 4.0 2.8 1.6
assign (resid 6 and name HG#)(resid 6 and name HA) 3.0 1.8 0.9
assign (resid 6 and name HA)(resid 6 and name HB1) 4.0 2.2 1.0
assign (resid 6 and name HA)(resid 6 and name HB2) 4.0 2.2 1.0
assign (resid 7 and name HA)(resid 7 and name HB1) 3.0 1.2 0.3
assign (resid 7 and name HA)(resid 7 and name HB2) 3.0 1.2 0.3
assign (resid 8 and name HE#)(resid 8 and name HG#) 3.0 3.2 2.3
assign (resid 8 and name HE#)(resid 8 and name HG#) 3.0 3.2 2.3
assign (resid 8 and name HE#)(resid 8 and name HA) 4.0 3.2 2.0
assign (resid 8 and name HA)(resid 8 and name HG#) 4.0 2.8 1.6
assign (resid 8 and name HA)(resid 8 and name HD#) 4.0 3.2 2.0
assign (resid 8 and name HE#)(resid 8 and name HB#) 3.0 3.2 2.3
assign (resid 8 and name HA)(resid 8 and name HB#) 3.0 2.2 1.3
assign (resid 8 and name HD#)(resid 8 and name HB#) 3.0 3.2 2.3
assign (resid 9 and name HG2#)(resid 9 and name HA) 3.0 2.3 1.4
assign (resid 9 and name HA)(resid 9 and name HB) 3.0 1.2 0.3
assign (resid 11 and name HB2)(resid 11 and name HA) 4.0 2.2 1.0
assign (resid 11 and name HB1)(resid 11 and name HA) 4.0 2.2 1.0
assign (resid 11 and name HB1)(resid 11 and name HD2) 4.0 2.2 1.0
assign (resid 11 and name HA)(resid 11 and name HD1) 4.0 2.2 1.0
assign (resid 11 and name HB2)(resid 11 and name HD2) 4.0 2.2 1.0
assign (resid 11 and name HB2)(resid 11 and name HD1) 4.0 2.2 1.0
assign (resid 12 and name HA)(resid 12 and name HG#) 4.0 2.8 1.6
assign (resid 12 and name HA)(resid 12 and name HB#) 3.0 2.2 1.3
assign (resid 13 and name HA)(resid 13 and name HG#) 4.0 2.8 1.6
assign (resid 13 and name HG#)(resid 13 and name HA) 3.0 1.8 0.9
assign (resid 13 and name HB2)(resid 13 and name HA) 3.0 1.2 0.3
assign (resid 13 and name HA)(resid 13 and name HB1) 3.0 1.2 0.3
assign (resid 14 and name HA)(resid 14 and name HB#) 2.5 2.2 1.7
assign (resid 15 and name HA)(resid 15 and name HB1) 4.0 2.2 1.0
assign (resid 15 and name HD2#)(resid 15 and name HB1) 4.0 3.7 2.5
assign (resid 15 and name HA)(resid 15 and name HB2) 4.0 2.2 1.0
assign (resid 15 and name HD2#)(resid 15 and name HB2) 4.0 3.7 2.5
assign (resid 15 and name HB2)(resid 15 and name HD1#) 3.0 2.7 1.8
assign (resid 15 and name HB1)(resid 15 and name HD1#) 3.0 2.7 1.8
assign (resid 15 and name HA)(resid 15 and name HG) 4.0 2.2 1.0
assign (resid 16 and name HA)(resid 16 and name HB#) 3.0 2.2 1.3
assign (resid 17 and name HB#)(resid 17 and name HA) 2.5 2.2 1.7
assign (resid 20 and name HA)(resid 20 and name HB#) 3.0 2.2 1.3
assign (resid 21 and name HE#)(resid 21 and name HG#) 3.0 3.2 2.3
assign (resid 21 and name HE#)(resid 21 and name HB#) 4.0 4.2 3.0
assign (resid 21 and name HB#)(resid 21 and name HA) 3.0 2.2 1.3
assign (resid 21 and name HE#)(resid 21 and name HA) 4.0 3.2 2.0
assign (resid 21 and name HA)(resid 21 and name HG#) 4.0 2.8 1.6
assign (resid 21 and name HB#)(resid 21 and name HD#) 3.0 3.2 2.3
assign (resid 22 and name HB2)(resid 22 and name HA) 4.0 2.2 1.0
assign (resid 22 and name HB1)(resid 22 and name HA) 4.0 2.2 1.0
assign (resid 22 and name HD2#)(resid 22 and name HA) 3.0 2.7 1.8
assign (resid 22 and name HD1#)(resid 22 and name HB2) 4.0 3.7 2.5
assign (resid 22 and name HD1#)(resid 22 and name HB1) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 22 and name HB2) 4.0 3.7 2.5
assign (resid 22 and name HG)(resid 22 and name HD2#) 3.0 2.7 1.8
assign (resid 22 and name HA)(resid 22 and name HG) 4.0 2.2 1.0
assign (resid 23 and name HG1#)(resid 23 and name HA) 4.0 3.3 2.1
assign (resid 24 and name HG2#)(resid 24 and name HA) 3.0 2.3 1.4
assign (resid 24 and name HA)(resid 24 and name HG1#) 4.0 3.3 2.1
assign (resid 25 and name HG1#)(resid 25 and name HA) 2.5 1.8 1.3
assign (resid 27 and name HD1)(resid 27 and name HB1) 4.0 2.2 1.0
assign (resid 27 and name HA)(resid 27 and name HB1) 4.0 2.2 1.0
assign (resid 27 and name HA)(resid 27 and name HB2) 4.0 2.2 1.0
assign (resid 27 and name HA)(resid 27 and name HE1) 4.0 2.2 1.0
assign (resid 27 and name HA)(resid 27 and name HD1) 4.0 2.2 1.0
assign (resid 27 and name HB2)(resid 27 and name HD1) 4.0 2.2 1.0
assign (resid 28 and name HA)(resid 28 and name HB1) 4.0 2.2 1.0
assign (resid 30 and name HA)(resid 30 and name HG2#) 3.0 2.3 1.4
assign (resid 30 and name HA)(resid 30 and name HB) 3.0 1.2 0.3
assign (resid 31 and name HB2)(resid 31 and name HE3) 4.0 2.2 1.0
assign (resid 31 and name HB2)(resid 31 and name HZ3) 4.0 2.2 1.0
assign (resid 31 and name HA)(resid 31 and name HB1) 4.0 2.2 1.0
assign (resid 31 and name HA)(resid 31 and name HB2) 4.0 2.2 1.0
assign (resid 31 and name HD1)(resid 31 and name HB1) 4.0 2.2 1.0
assign (resid 32 and name HA)(resid 32 and name HB2) 4.0 2.2 1.0
assign (resid 32 and name HA)(resid 32 and name HB1) 4.0 2.2 1.0
assign (resid 34 and name HB2)(resid 34 and name HB1) 4.0 2.2 1.0
assign (resid 34 and name HD#)(resid 34 and name HB2) 4.0 3.2 2.0
assign (resid 34 and name HB2)(resid 34 and name HA) 4.0 2.2 1.0
assign (resid 34 and name HB1)(resid 34 and name HA) 4.0 2.2 1.0
assign (resid 34 and name HA)(resid 34 and name HG#) 4.0 2.8 1.6
assign (resid 34 and name HB2)(resid 34 and name HG#) 4.0 3.2 2.0
assign (resid 34 and name HA)(resid 34 and name HD#) 4.0 3.2 2.0
assign (resid 34 and name HB1)(resid 34 and name HD#) 4.0 3.2 2.0
assign (resid 36 and name HG#)(resid 36 and name HE#) 3.0 3.2 2.3
assign (resid 36 and name HD#)(resid 36 and name HA) 4.0 3.2 2.0
assign (resid 36 and name HE#)(resid 36 and name HA) 4.0 3.2 2.0
assign (resid 36 and name HA)(resid 36 and name HG#) 4.0 2.8 1.6
assign (resid 36 and name HA)(resid 36 and name HG#) 4.0 2.8 1.6
assign (resid 36 and name HB#)(resid 36 and name HD#) 3.0 3.2 2.3
assign (resid 36 and name HE#)(resid 36 and name HB#) 4.0 4.2 3.0
assign (resid 36 and name HA)(resid 36 and name HB#) 3.0 2.2 1.3
assign (resid 37 and name HA)(resid 37 and name HB#) 3.0 2.2 1.3
assign (resid 38 and name HD1#)(resid 38 and name HB) 3.0 2.7 1.8
assign (resid 38 and name HA)(resid 38 and name HB) 4.0 2.2 1.0
assign (resid 38 and name HD1#)(resid 38 and name HA) 2.5 2.2 2.7
assign (resid 38 and name HG1#)(resid 38 and name HA) 3.0 2.7 1.8
assign (resid 39 and name HG#)(resid 39 and name HA) 4.0 2.8 1.6
assign (resid 39 and name HA)(resid 39 and name HG#) 4.0 2.8 1.6
assign (resid 39 and name HA)(resid 39 and name HD#) 4.0 3.2 2.0
assign (resid 39 and name HE#)(resid 39 and name HB#) 4.0 4.2 3.0
assign (resid 39 and name HA)(resid 39 and name HB#) 4.0 3.2 2.0
assign (resid 39 and name HD#)(resid 39 and name HB#) 3.0 3.2 2.3
assign (resid 40 and name HD#)(resid 40 and name HA) 4.0 3.2 2.0
assign (resid 40 and name HA)(resid 40 and name HG#) 4.0 2.8 1.6
assign (resid 40 and name HB1)(resid 40 and name HG#) 3.0 2.2 1.3
assign (resid 40 and name HA)(resid 40 and name HG#) 4.0 2.8 1.6
assign (resid 40 and name HB1)(resid 40 and name HG#) 3.0 2.2 1.3
assign (resid 40 and name HD#)(resid 40 and name HB2) 3.0 2.2 1.3
assign (resid 40 and name HA)(resid 40 and name HB2) 4.0 2.2 1.0
assign (resid 40 and name HG#)(resid 40 and name HB2) 3.0 2.2 1.3
assign (resid 40 and name HA)(resid 40 and name HB1) 4.0 2.2 1.0
assign (resid 40 and name HD#)(resid 40 and name HB1) 4.0 3.2 2.0
assign (resid 41 and name HB1)(resid 41 and name HB2) 3.0 1.2 0.3
assign (resid 41 and name HB2)(resid 41 and name HA) 4.0 2.2 1.0
assign (resid 41 and name HE1)(resid 41 and name HA) 4.0 2.2 1.0
assign (resid 41 and name HB1)(resid 41 and name HD1) 4.0 2.2 1.0
assign (resid 41 and name HB2)(resid 41 and name HD2) 4.0 2.2 1.0
assign (resid 41 and name HB2)(resid 41 and name HD1) 4.0 2.2 1.0
assign (resid 41 and name HA)(resid 41 and name HD1) 3.0 1.2 0.3
assign (resid 42 and name HB1)(resid 42 and name HA) 4.0 2.2 1.0
assign (resid 42 and name HB2)(resid 42 and name HA) 4.0 2.2 1.0
assign (resid 42 and name HB2)(resid 42 and name HD2) 4.0 2.2 1.0
assign (resid 42 and name HB2)(resid 42 and name HD1) 4.0 2.2 1.0
assign (resid 42 and name HB1)(resid 42 and name HD2) 4.0 2.2 1.0
assign (resid 42 and name HA)(resid 42 and name HD1) 4.0 2.2 1.0
assign (resid 43 and name HD2)(resid 43 and name HA) 4.0 2.2 1.0
assign (resid 44 and name HB#)(resid 44 and name HA) 3.0 2.2 1.3
assign (resid 45 and name HD2#)(resid 45 and name HA) 3.0 2.7 1.8
assign (resid 45 and name HD1#)(resid 45 and name HA) 4.0 3.7 2.5
assign (resid 45 and name HD1#)(resid 45 and name HB1) 4.0 3.7 2.5
assign (resid 45 and name HD2#)(resid 45 and name HB2) 4.0 3.7 2.5
assign (resid 45 and name HD1#)(resid 45 and name HB2) 4.0 3.7 2.5
assign (resid 45 and name HG)(resid 45 and name HB2) 4.0 2.2 1.0
assign (resid 45 and name HA)(resid 45 and name HB1) 4.0 2.2 1.0
assign (resid 45 and name HA)(resid 45 and name HB2) 4.0 2.2 1.0
assign (resid 45 and name HB1)(resid 45 and name HD2#) 4.0 3.7 2.5
assign (resid 45 and name HA)(resid 45 and name HG) 4.0 2.2 1.0
assign (resid 46 and name HA)(resid 46 and name HB#) 4.0 3.2 2.0
assign (resid 47 and name HA)(resid 47 and name HG#) 4.0 2.8 1.6
assign (resid 47 and name HG#)(resid 47 and name HA) 3.0 1.8 0.9
assign (resid 47 and name HA)(resid 47 and name HB2) 4.0 2.2 1.0
assign (resid 47 and name HA)(resid 47 and name HB1) 3.0 1.2 0.3
assign (resid 48 and name HE#)(resid 48 and name HG#) 3.0 3.2 2.3
assign (resid 48 and name HE#)(resid 48 and name HB1) 4.0 3.2 2.0
assign (resid 48 and name HD#)(resid 48 and name HB1) 4.0 3.2 2.0
assign (resid 48 and name HA)(resid 48 and name HB1) 4.0 2.2 1.0
assign (resid 48 and name HE#)(resid 48 and name HB2) 4.0 3.2 2.0
assign (resid 48 and name HG#)(resid 48 and name HA) 3.0 1.8 0.9
assign (resid 48 and name HB2)(resid 48 and name HA) 3.0 1.2 0.3
assign (resid 48 and name HE#)(resid 48 and name HA) 4.0 3.2 2.0
assign (resid 48 and name HA)(resid 48 and name HG#) 4.0 2.8 1.6
assign (resid 48 and name HB2)(resid 48 and name HD#) 4.0 3.2 2.0
assign (resid 48 and name HB1)(resid 48 and name HD#) 4.0 3.2 2.0
assign (resid 48 and name HB2)(resid 48 and name HD#) 4.0 3.2 2.0
assign (resid 48 and name HA)(resid 48 and name HD#) 4.0 3.2 2.0
assign (resid 49 and name HE2)(resid 49 and name HB#) 4.0 3.2 2.0
assign (resid 49 and name HA)(resid 49 and name HB#) 4.0 3.2 2.0
assign (resid 49 and name HA)(resid 49 and name HD2) 3.0 1.2 0.3
assign (resid 49 and name HB#)(resid 49 and name HD2) 3.0 2.2 1.3
assign (resid 49 and name HB#)(resid 49 and name HD1) 3.0 2.2 1.3
assign (resid 50 and name HA)(resid 50 and name HB1) 3.0 1.2 0.3
assign (resid 50 and name HA)(resid 50 and name HB2) 3.0 1.2 0.3
assign (resid 51 and name HA)(resid 51 and name HB2) 3.0 1.2 0.3
assign (resid 52 and name HA)(resid 52 and name HB) 4.0 2.2 1.0
assign (resid 52 and name HG2#)(resid 52 and name HA) 3.0 2.3 1.4
assign (resid 52 and name HA)(resid 52 and name HG1#) 3.0 2.3 1.4
assign (resid 53 and name HB)(resid 53 and name HD1#) 4.0 3.7 2.5
assign (resid 53 and name HD1#)(resid 53 and name HA) 3.0 2.7 1.8
assign (resid 53 and name HG2#)(resid 53 and name HA) 3.0 2.3 1.4
assign (resid 53 and name HB)(resid 53 and name HA) 4.0 2.2 1.0
assign (resid 53 and name HA)(resid 53 and name HG1#) 4.0 2.8 1.6
assign (resid 53 and name HA)(resid 53 and name HG1#) 4.0 2.8 1.6
assign (resid 54 and name HD1)(resid 54 and name HB1) 4.0 2.2 1.0
assign (resid 54 and name HA)(resid 54 and name HB2) 4.0 2.2 1.0
assign (resid 54 and name HA)(resid 54 and name HB1) 4.0 2.2 1.0
assign (resid 54 and name HB2)(resid 54 and name HD1) 4.0 2.2 1.0
assign (resid 54 and name HB1)(resid 54 and name HD2) 4.0 2.2 1.0
assign (resid 55 and name HD1#)(resid 55 and name HB2) 4.0 3.7 2.5
assign (resid 55 and name HD1#)(resid 55 and name HB1) 4.0 3.7 2.5
assign (resid 55 and name HB2)(resid 55 and name HD2#) 4.0 3.7 2.5
assign (resid 55 and name HB1)(resid 55 and name HD2#) 4.0 3.7 2.5
assign (resid 55 and name HB1)(resid 55 and name HA) 4.0 2.2 1.0
assign (resid 55 and name HD1#)(resid 55 and name HA) 3.0 2.7 1.8
assign (resid 55 and name HB2)(resid 55 and name HA) 4.0 2.2 1.0
assign (resid 55 and name HD2#)(resid 55 and name HA) 4.0 3.7 2.5
assign (resid 56 and name HB#)(resid 56 and name HA) 3.0 2.2 1.3
assign (resid 56 and name HA)(resid 56 and name HG#) 4.0 2.8 1.6
assign (resid 57 and name HG1#)(resid 57 and name HA) 3.0 2.3 1.4
assign (resid 57 and name HB)(resid 57 and name HA) 4.0 2.2 1.0
assign (resid 57 and name HA)(resid 57 and name HG2#) 3.0 2.3 1.4
assign (resid 58 and name HA)(resid 58 and name HB2) 4.0 2.2 1.0
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assign (resid 59 and name HG2#)(resid 59 and name HA) 4.0 3.3 2.1
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assign (resid 59 and name HA)(resid 59 and name HB) 4.0 2.2 1.0
assign (resid 60 and name HA)(resid 60 and name HB#) 4.0 3.2 2.0
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assign (resid 65 and name HA)(resid 65 and name HB) 4.0 2.2 1.0
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assign (resid 71 and name HG2#)(resid 71 and name HG1#) 2.5 3.7 3.2
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assign (resid 71 and name HA)(resid 71 and name HB) 4.0 2.2 1.0
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assign (resid 72 and name HA)(resid 72 and name HB1) 4.0 2.2 1.0
assign (resid 72 and name HD#)(resid 72 and name HB1) 4.0 3.2 2.0
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assign (resid 72 and name HB1)(resid 72 and name HG#) 4.0 3.2 2.0
assign (resid 72 and name HA)(resid 72 and name HG#) 4.0 2.8 1.6
assign (resid 72 and name HB2)(resid 72 and name HG#) 3.0 2.2 1.3
assign (resid 72 and name HB2)(resid 72 and name HD#) 4.0 3.2 2.0
assign (resid 72 and name HA)(resid 72 and name HD#) 4.0 3.2 2.0
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assign (resid 74 and name HA)(resid 74 and name HG2#) 3.0 2.3 1.4
assign (resid 74 and name HA)(resid 74 and name HB) 3.0 1.2 0.3
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assign (resid 75 and name HD#)(resid 75 and name HA) 4.0 3.2 2.0
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assign (resid 76 and name HG2#)(resid 76 and name HB) 3.0 2.7 1.8
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assign (resid 77 and name HA)(resid 77 and name HD1) 4.0 2.2 1.0
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assign (resid 3 and name HN)(resid 4 and name HA) 4.0 2.2 1.0
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assign (resid 7 and name HA)(resid 8 and name HN) 2.5 0.7 0.4
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assign (resid 103 and name HG#)(resid 104 and name HD2#) 4.0 4.7 3.5
assign (resid 103 and name HG#)(resid 104 and name HA) 4.0 3.2 2.0
assign (resid 103 and name HA)(resid 104 and name HA) 4.0 2.2 1.0
assign (resid 103 and name HA)(resid 104 and name HD2#) 4.0 3.7 2.5
assign (resid 103 and name HB1)(resid 104 and name HD2#) 4.0 3.7 2.5
assign (resid 103 and name HG#)(resid 104 and name HB1) 4.0 3.2 2.5
assign (resid 103 and name HA)(resid 104 and name HG) 4.0 2.2 1.0
assign (resid 103 and name HB2)(resid 104 and name HD2#) 4.0 3.7 2.5
assign (resid 103 and name HB2)(resid 104 and name HG) 4.0 2.2 1.0
assign (resid 104 and name HB1)(resid 105 and name HA) 4.0 2.2 1.0
assign (resid 5 and name HG2#)(resid 7 and name HN) 2.5 2.2 1.9
assign (resid 5 and name HG2#)(resid 10 and name HN) 4.0 3.7 2.5
assign (resid 6 and name HN)(resid 10 and name HB#) 4.0 3.7 2.5
assign (resid 7 and name HB2)(resid 9 and name HN) 4.0 2.2 1.0
assign (resid 7 and name HN)(resid 10 and name HB#) 2.5 2.2 1.9
assign (resid 7 and name HN)(resid 10 and name HN) 4.0 2.2 1.0
assign (resid 8 and name HA)(resid 10 and name HN) 4.0 2.2 1.0
assign (resid 8 and name HN)(resid 10 and name HN) 4.0 2.2 1.0
assign (resid 8 and name HA)(resid 11 and name HN) 4.0 2.2 1.0
assign (resid 9 and name HN)(resid 11 and name HN) 4.0 2.2 1.0
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assign (resid 10 and name HN)(resid 12 and name HN) 4.0 2.2 1.0
assign (resid 10 and name HA)(resid 13 and name HN) 4.0 2.2 1.0
assign (resid 10 and name HA)(resid 14 and name HN) 4.0 2.2 1.0
assign (resid 11 and name HA)(resid 14 and name HN) 3.0 1.2 0.5
assign (resid 11 and name HA)(resid 15 and name HN) 4.0 2.2 1.0
assign (resid 12 and name HN)(resid 14 and name HN) 4.0 2.2 1.0
assign (resid 12 and name HA)(resid 15 and name HN) 4.0 2.2 1.0
assign (resid 13 and name HN)(resid 15 and name HN) 4.0 2.2 1.0
assign (resid 13 and name HA)(resid 16 and name HN) 4.0 2.2 1.0
assign (resid 13 and name HA)(resid 17 and name HN) 4.0 2.2 1.0
assign (resid 15 and name HA)(resid 17 and name HN) 4.0 2.2 1.0
assign (resid 15 and name HA)(resid 18 and name HN) 4.0 2.2 1.0
assign (resid 16 and name HA)(resid 18 and name HN) 4.0 2.2 1.0
assign (resid 16 and name HB#)(resid 18 and name HN) 4.0 3.2 2.0
assign (resid 16 and name HA)(resid 19 and name HN) 4.0 2.2 1.0
assign (resid 17 and name HN)(resid 19 and name HN) 4.0 2.2 1.0
assign (resid 17 and name HA)(resid 19 and name HN) 4.0 2.2 1.0
assign (resid 18 and name HB#)(resid 21 and name HN) 4.0 3.7 2.5
assign (resid 18 and name HN)(resid 23 and name HG2#) 4.0 3.7 2.5
assign (resid 19 and name HA1)(resid 21 and name HN) 4.0 3.2 2.0
assign (resid 19 and name HN)(resid 21 and name HN) 4.0 2.2 1.2
assign (resid 25 and name HG1#)(resid 27 and name HN) 4.0 3.7 2.5
assign (resid 29 and name HB#)(resid 31 and name HN) 4.0 3.7 2.5
assign (resid 29 and name HB#)(resid 31 and name HE1) 4.0 3.7 2.5
assign (resid 29 and name HB#)(resid 32 and name HN) 4.0 3.7 2.5
assign (resid 32 and name HN)(resid 35 and name HB#) 4.0 3.7 2.5
assign (resid 32 and name HN)(resid 36 and name HN) 4.0 2.2 1.0
assign (resid 32 and name HB1)(resid 36 and name HN) 4.0 2.2 1.0
assign (resid 33 and name HN)(resid 35 and name HB#) 4.0 3.7 2.5
assign (resid 35 and name HN)(resid 37 and name HN) 4.0 2.2 1.0
assign (resid 37 and name HN)(resid 39 and name HN) 4.0 2.2 1.0
assign (resid 37 and name HN)(resid 40 and name HD#) 4.0 3.2 2.0
assign (resid 38 and name HB)(resid 42 and name HN) 4.0 2.2 1.0
assign (resid 38 and name HG2#)(resid 42 and name HN) 4.0 3.7 2.8
assign (resid 40 and name HA)(resid 43 and name HN) 4.0 2.2 1.0
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assign (resid 42 and name HA)(resid 44 and name HN) 4.0 2.2 1.0
assign (resid 42 and name HA)(resid 45 and name HN) 4.0 2.2 1.0
assign (resid 43 and name HN)(resid 45 and name HG) 4.0 2.2 1.0
assign (resid 45 and name HA)(resid 48 and name HN) 4.0 2.2 1.0
assign (resid 50 and name HN)(resid 52 and name HN) 4.0 2.2 1.0
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assign (resid 58 and name HN)(resid 62 and name HB#) 4.0 3.7 2.5
assign (resid 58 and name HB1)(resid 62 and name HN) 4.0 2.2 1.0
assign (resid 59 and name HA)(resid 62 and name HN) 4.0 2.2 1.0
assign (resid 59 and name HN)(resid 62 and name HN) 4.0 2.2 2.0
assign (resid 62 and name HB#)(resid 64 and name HN) 4.0 3.7 2.5
assign (resid 62 and name HA)(resid 64 and name HN) 4.0 2.2 1.0
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assign (resid 63 and name HN)(resid 65 and name HN) 4.0 2.2 1.0
assign (resid 63 and name HA)(resid 66 and name HN) 4.0 2.2 1.0
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assign (resid 64 and name HA)(resid 67 and name HN) 4.0 2.2 1.0
assign (resid 64 and name HN)(resid 67 and name HN) 4.0 2.2 1.0
assign (resid 65 and name HA)(resid 68 and name HN) 4.0 2.2 1.0
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assign (resid 68 and name HA)(resid 70 and name HN) 4.0 2.2 1.0
assign (resid 68 and name HN)(resid 70 and name HN) 4.0 2.2 1.0
assign (resid 69 and name HB#)(resid 71 and name HN) 4.0 3.7 2.5
assign (resid 69 and name HN)(resid 71 and name HG2#) 4.0 3.7 2.5
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assign (resid 71 and name HA)(resid 73 and name HN) 3.0 1.2 0.5
assign (resid 71 and name HG1#)(resid 73 and name HN) 2.5 2.2 1.9
assign (resid 76 and name HG2#)(resid 78 and name HN) 4.0 3.7 2.5
assign (resid 76 and name HG2#)(resid 78 and name HE2#) 4.0 4.7 3.5
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assign (resid 80 and name HD1)(resid 84 and name HN) 4.0 2.2 1.0
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assign (resid 80 and name HA)(resid 84 and name HN) 4.0 2.2 1.0
assign (resid 80 and name HE1)(resid 85 and name HN) 4.0 2.2 1.0
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assign (resid 81 and name HN)(resid 84 and name HE2#) 4.0 3.2 2.0
assign (resid 81 and name HN)(resid 84 and name HB2) 4.0 2.2 1.0
assign (resid 81 and name HN)(resid 84 and name HN) 3.0 1.2 0.5
assign (resid 81 and name HN)(resid 85 and name HA) 4.0 2.2 1.0
assign (resid 81 and name HN)(resid 86 and name HG2#) 4.0 3.7 2.5
assign (resid 81 and name HN)(resid 86 and name HG1#) 3.0 2.7 2.0
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assign (resid 82 and name HB1)(resid 84 and name HN) 3.0 1.2 1.0
assign (resid 85 and name HG#)(resid 87 and name HN) 3.0 2.2 1.5
assign (resid 85 and name HA)(resid 87 and name HN) 4.0 2.2 1.0
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assign (resid 93 and name HA)(resid 95 and name HN) 4.0 2.2 1.0
assign (resid 93 and name HB1)(resid 96 and name HN) 4.0 2.2 1.0
assign (resid 94 and name HA)(resid 97 and name HN) 4.0 2.2 1.0
assign (resid 94 and name HB1)(resid 97 and name HN) 4.0 2.2 1.5
assign (resid 95 and name HN)(resid 97 and name HN) 4.0 2.2 1.0
assign (resid 95 and name HA)(resid 98 and name HN) 4.0 2.2 1.0
assign (resid 96 and name HN)(resid 98 and name HN) 3.0 1.2 1.0
assign (resid 96 and name HA)(resid 99 and name HN) 4.0 2.2 1.0
assign (resid 96 and name HA)(resid 100 and name HN) 4.0 2.2 1.0
assign (resid 97 and name HA)(resid 100 and name HN) 4.0 2.2 1.0
assign (resid 98 and name HN)(resid 101 and name HD1#) 4.0 3.7 2.5
assign (resid 98 and name HN)(resid 101 and name HN) 4.0 2.2 1.0
assign (resid 98 and name HA)(resid 101 and name HN) 4.0 2.2 1.0
assign (resid 98 and name HG#)(resid 102 and name HD2#) 4.0 4.2 3.0
assign (resid 99 and name HA)(resid 102 and name HD21) 4.0 3.2 2.0
assign (resid 99 and name HA)(resid 102 and name HN) 4.0 2.2 1.0
assign (resid 100 and name HN)(resid 102 and name HN) 4.0 2.2 1.0
assign (resid 100 and name HN)(resid 103 and name HB2) 4.0 2.2 1.0
assign (resid 100 and name HA)(resid 103 and name HN) 4.0 2.2 1.0
assign (resid 101 and name HN)(resid 103 and name HN) 4.0 2.2 1.0
assign (resid 101 and name HN)(resid 103 and name HB2) 4.0 2.2 1.0
assign (resid 101 and name HA)(resid 104 and name HN) 4.0 2.2 1.0
assign (resid 102 and name HA)(resid 105 and name HN) 4.0 2.2 1.0
assign (resid 103 and name HN)(resid 105 and name HN) 4.0 2.2 1.0
assign (resid 3 and name HE#)(resid 5 and name HG2#) 4.0 4.7 3.5
assign (resid 3 and name HE#)(resid 5 and name HD1#) 4.0 4.7 3.5
assign (resid 3 and name HB1)(resid 5 and name HD1#) 4.0 3.7 2.5
assign (resid 3 and name HG#)(resid 5 and name HD1#) 4.0 4.7 3.5
assign (resid 3 and name HD#)(resid 5 and name HD1#) 4.0 4.7 3.5
assign (resid 4 and name HG#)(resid 6 and name HA) 3.0 2.2 1.3
assign (resid 4 and name HG#)(resid 6 and name HB1) 4.0 2.2 1.0
assign (resid 5 and name HG2#)(resid 8 and name HA) 4.0 3.7 2.5
assign (resid 5 and name HD1#)(resid 10 and name HA) 4.0 3.7 2.5
assign (resid 5 and name HA)(resid 10 and name HA) 4.0 2.2 1.2
assign (resid 5 and name HG2#)(resid 10 and name HA) 4.0 3.7 2.5
assign (resid 5 and name HG2#)(resid 10 and name HB#) 3.0 4.2 3.3
assign (resid 5 and name HG1#)(resid 10 and name HB#) 4.0 4.7 3.5
assign (resid 5 and name HA)(resid 10 and name HB#) 4.0 3.7 2.5
assign (resid 5 and name HD1#)(resid 10 and name HB#) 3.0 4.2 3.3
assign (resid 6 and name HG#)(resid 10 and name HB#) 4.0 4.7 3.5
assign (resid 7 and name HB2)(resid 9 and name HB) 4.0 2.2 1.0
assign (resid 7 and name HB2)(resid 10 and name HB#) 4.0 3.7 2.5
assign (resid 8 and name HB#)(resid 11 and name HB1) 4.0 3.2 2.0
assign (resid 8 and name HE#)(resid 11 and name HB1) 4.0 3.2 2.0
assign (resid 8 and name HA)(resid 11 and name HB2) 4.0 2.2 1.0
assign (resid 8 and name HA)(resid 11 and name HB1) 4.0 2.2 1.0
assign (resid 8 and name HA)(resid 11 and name HD2) 4.0 2.2 1.0
assign (resid 8 and name HE#)(resid 12 and name HG#) 4.0 4.2 3.0
assign (resid 8 and name HA)(resid 12 and name HG#) 4.0 3.2 2.0
assign (resid 9 and name HG2#)(resid 12 and name HB#) 4.0 4.7 3.5
assign (resid 9 and name HA)(resid 12 and name HG#) 4.0 3.2 2.0
assign (resid 9 and name HA)(resid 12 and name HB#) 4.0 3.2 2.0
assign (resid 9 and name HG2#)(resid 13 and name HG#) 4.0 4.7 3.5
assign (resid 9 and name HG2#)(resid 13 and name HG#) 4.0 4.7 3.5
assign (resid 10 and name HA)(resid 13 and name HG#) 4.0 3.2 2.0
assign (resid 10 and name HA)(resid 13 and name HG#) 4.0 3.2 2.0
assign (resid 10 and name HA)(resid 13 and name HA) 4.0 2.2 1.2
assign (resid 10 and name HB#)(resid 13 and name HG#) 4.0 4.7 3.5
assign (resid 10 and name HA)(resid 13 and name HB1) 3.0 1.2 0.6
assign (resid 10 and name HA)(resid 13 and name HB2) 3.0 1.2 0.3
assign (resid 10 and name HB#)(resid 13 and name HB2) 4.0 3.7 2.5
assign (resid 10 and name HA)(resid 14 and name HA) 4.0 2.2 1.5
assign (resid 11 and name HD1)(resid 14 and name HB#) 4.0 3.7 2.5
assign (resid 11 and name HB2)(resid 14 and name HB#) 4.0 3.7 2.5
assign (resid 11 and name HB1)(resid 14 and name HB#) 4.0 3.7 2.5
assign (resid 11 and name HA)(resid 15 and name HG) 4.0 2.2 1.0
assign (resid 11 and name HD2)(resid 15 and name HD1#) 4.0 3.7 2.5
assign (resid 11 and name HD2)(resid 15 and name HG) 4.0 2.2 1.0
assign (resid 11 and name HD1)(resid 15 and name HG) 4.0 2.2 1.0
assign (resid 11 and name HD1)(resid 15 and name HD2#) 4.0 3.7 2.5
assign (resid 12 and name HA)(resid 14 and name HB#) 4.0 3.7 2.5
assign (resid 12 and name HA)(resid 15 and name HD2#) 4.0 3.7 2.5
assign (resid 12 and name HA)(resid 15 and name HB2) 4.0 2.2 1.0
assign (resid 12 and name HA)(resid 15 and name HB1) 4.0 2.2 1.0
assign (resid 12 and name HA)(resid 15 and name HD1#) 3.0 2.7 1.8
assign (resid 12 and name HA)(resid 15 and name HG) 4.0 2.2 1.0
assign (resid 13 and name HA)(resid 15 and name HG) 4.0 2.2 1.5
assign (resid 13 and name HA)(resid 16 and name HB#) 3.0 2.2 1.3
assign (resid 13 and name HG#)(resid 16 and name HB#) 4.0 4.2 3.0
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assign (resid 15 and name HD2#)(resid 18 and name HB#) 4.0 5.2 4.0
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assign (resid 18 and name HA)(resid 21 and name HB#) 4.0 3.2 2.0
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assign (resid 18 and name HA)(resid 21 and name HD#) 4.0 3.2 2.0
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assign (resid 18 and name HB#)(resid 23 and name HG1#) 4.0 5.2 4.0
assign (resid 18 and name HB#)(resid 23 and name HG2#) 2.5 3.7 3.2
assign (resid 22 and name HD2#)(resid 24 and name HA) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 24 and name HG1#) 4.0 5.2 4.0
assign (resid 23 and name HG1#)(resid 25 and name HA) 4.0 3.7 2.5
assign (resid 25 and name HG1#)(resid 27 and name HD1) 4.0 3.7 2.5
assign (resid 25 and name HG1#)(resid 27 and name HE2) 4.0 3.7 2.5
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assign (resid 29 and name HB#)(resid 31 and name HZ3) 4.0 3.7 3.0
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assign (resid 29 and name HB#)(resid 31 and name HZ2) 4.0 3.7 2.5
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assign (resid 29 and name HB#)(resid 32 and name HA) 4.0 3.7 2.5
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assign (resid 36 and name HA)(resid 39 and name HB#) 4.0 3.2 2.0
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assign (resid 37 and name HA)(resid 40 and name HD#) 4.0 3.2 2.0
assign (resid 37 and name HA)(resid 40 and name HG#) 4.0 3.2 2.0
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assign (resid 38 and name HA)(resid 41 and name HB1) 4.0 2.2 1.5
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assign (resid 40 and name HA)(resid 43 and name HB#) 4.0 3.2 2.0
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assign (resid 41 and name HD1)(resid 45 and name HG) 4.0 2.2 1.0
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assign (resid 5 and name HB)(resid 65 and name HG1#) 4.0 3.7 2.5
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assign (resid 6 and name HA)(resid 58 and name HB2) 4.0 2.2 1.0
assign (resid 6 and name HA)(resid 62 and name HB#) 3.0 2.7 1.8
assign (resid 7 and name HA)(resid 62 and name HB#) 4.0 3.7 2.5
assign (resid 7 and name HB1)(resid 62 and name HB#) 4.0 3.7 2.5
assign (resid 7 and name HA)(resid 64 and name HB2) 4.0 2.2 1.0
assign (resid 7 and name HA)(resid 65 and name HG2#) 3.0 2.7 1.8
assign (resid 7 and name HB2)(resid 65 and name HG2#) 4.0 3.7 2.5
assign (resid 7 and name HB1)(resid 65 and name HG2#) 4.0 3.7 2.5
assign (resid 8 and name HA)(resid 62 and name HB#) 4.0 3.7 2.5
assign (resid 8 and name HB#)(resid 64 and name HA) 4.0 3.2 2.0
assign (resid 8 and name HB#)(resid 64 and name HB1) 4.0 3.2 2.0
assign (resid 8 and name HD#)(resid 64 and name HB1) 4.0 3.2 2.0
assign (resid 8 and name HG#)(resid 64 and name HB1) 4.0 3.2 2.2
assign (resid 8 and name HA)(resid 64 and name HB2) 4.0 2.2 1.0
assign (resid 8 and name HE#)(resid 64 and name HB2) 4.0 3.2 2.0
assign (resid 8 and name HD#)(resid 64 and name HB2) 4.0 3.2 2.0
assign (resid 8 and name HB#)(resid 65 and name HA) 4.0 3.2 2.0
assign (resid 8 and name HA)(resid 65 and name HA) 4.0 2.2 1.0
assign (resid 8 and name HG#)(resid 65 and name HG1#) 4.0 4.7 3.5
assign (resid 8 and name HA)(resid 65 and name HG1#) 4.0 3.7 2.5
assign (resid 8 and name HA)(resid 65 and name HG2#) 3.0 2.7 1.8
assign (resid 8 and name HD#)(resid 65 and name HA) 4.0 3.2 2.0
assign (resid 8 and name HG#)(resid 65 and name HA) 4.0 3.2 2.0
assign (resid 8 and name HE#)(resid 65 and name HA) 4.0 3.2 2.0
assign (resid 8 and name HG#)(resid 65 and name HG2#) 4.0 4.7 3.5
assign (resid 8 and name HG#)(resid 65 and name HG2#) 4.0 4.7 3.5
assign (resid 8 and name HD#)(resid 65 and name HG2#) 4.0 4.7 3.5
assign (resid 8 and name HB#)(resid 65 and name HG2#) 4.0 4.7 3.5
assign (resid 8 and name HE#)(resid 68 and name HG#) 4.0 4.2 3.0
assign (resid 8 and name HD#)(resid 68 and name HB#) 4.0 4.2 3.0
assign (resid 8 and name HE#)(resid 68 and name HB#) 4.0 4.2 3.0
assign (resid 8 and name HB#)(resid 68 and name HB#) 4.0 4.2 3.0
assign (resid 8 and name HD#)(resid 68 and name HG#) 4.0 4.2 3.0
assign (resid 11 and name HD1)(resid 25 and name HG1#) 4.0 3.7 2.5
assign (resid 11 and name HD1)(resid 25 and name HG2#) 4.0 3.7 2.5
assign (resid 11 and name HA)(resid 55 and name HD2#) 4.0 3.7 2.5
assign (resid 11 and name HD1)(resid 55 and name HD2#) 4.0 3.7 2.5
assign (resid 11 and name HB2)(resid 57 and name HG2#) 4.0 3.7 2.5
assign (resid 11 and name HD1)(resid 57 and name HG2#) 4.0 3.7 2.5
assign (resid 11 and name HA)(resid 65 and name HG1#) 4.0 3.7 2.5
assign (resid 11 and name HB2)(resid 65 and name HG1#) 4.0 3.7 2.5
assign (resid 11 and name HB1)(resid 65 and name HG1#) 4.0 3.7 2.5
assign (resid 11 and name HB1)(resid 65 and name HG2#) 4.0 3.7 2.5
assign (resid 11 and name HB2)(resid 65 and name HG2#) 4.0 3.7 2.5
assign (resid 11 and name HD1)(resid 65 and name HG1#) 4.0 3.7 2.5
assign (resid 11 and name HD1)(resid 65 and name HG2#) 4.0 3.7 2.5
assign (resid 14 and name HB#)(resid 55 and name HD1#) 3.0 4.2 3.3
assign (resid 14 and name HA)(resid 55 and name HD2#) 4.0 3.7 2.5
assign (resid 14 and name HB#)(resid 55 and name HD2#) 3.0 4.2 3.3
assign (resid 15 and name HA)(resid 23 and name HB) 4.0 2.2 1.0
assign (resid 15 and name HD2#)(resid 23 and name HG1#) 3.0 4.2 3.3
assign (resid 15 and name HD2#)(resid 23 and name HB) 4.0 3.7 2.5
assign (resid 15 and name HA)(resid 23 and name HG1#) 4.0 3.7 2.5
assign (resid 15 and name HB1)(resid 23 and name HG2#) 4.0 3.7 2.5
assign (resid 15 and name HA)(resid 23 and name HG2#) 4.0 3.7 2.5
assign (resid 15 and name HD2#)(resid 23 and name HG2#) 3.0 4.2 3.3
assign (resid 15 and name HD2#)(resid 25 and name HG2#) 3.0 4.2 3.3
assign (resid 15 and name HA)(resid 55 and name HD1#) 4.0 3.7 2.5
assign (resid 15 and name HD1#)(resid 55 and name HD2#) 4.0 5.2 4.0
assign (resid 15 and name HD2#)(resid 55 and name HD2#) 4.0 5.2 4.0
assign (resid 15 and name HA)(resid 55 and name HD2#) 4.0 3.7 2.5
assign (resid 15 and name HD2#)(resid 80 and name HA) 4.0 3.7 2.5
assign (resid 15 and name HB1)(resid 80 and name HB1) 4.0 2.2 1.0
assign (resid 15 and name HD2#)(resid 80 and name HD1) 4.0 3.7 2.5
assign (resid 15 and name HD2#)(resid 80 and name HB1) 4.0 3.7 2.5
assign (resid 15 and name HD2#)(resid 80 and name HB2) 4.0 3.7 2.5
assign (resid 15 and name HD1#)(resid 80 and name HD1) 4.0 3.7 2.5
assign (resid 15 and name HB1)(resid 81 and name HA) 4.0 2.2 1.5
assign (resid 15 and name HD2#)(resid 81 and name HA) 4.0 3.7 2.5
assign (resid 15 and name HA)(resid 82 and name HA) 4.0 2.2 1.5
assign (resid 15 and name HD2#)(resid 83 and name HA1) 4.0 4.7 3.5
assign (resid 15 and name HD1#)(resid 83 and name HA2) 4.0 4.7 3.5
assign (resid 15 and name HD1#)(resid 83 and name HA1) 4.0 4.7 3.5
assign (resid 16 and name HA)(resid 82 and name HA) 4.0 2.2 1.0
assign (resid 18 and name HB#)(resid 53 and name HB) 4.0 3.7 2.5
assign (resid 18 and name HB#)(resid 53 and name HD1#) 3.0 4.2 3.3
assign (resid 18 and name HB#)(resid 53 and name HG2#) 4.0 5.2 4.0
assign (resid 18 and name HA)(resid 53 and name HG1#) 4.0 3.2 2.0
assign (resid 18 and name HB#)(resid 53 and name HG1#) 4.0 4.7 3.5
assign (resid 18 and name HB#)(resid 53 and name HG1#) 4.0 4.7 3.5
assign (resid 18 and name HB#)(resid 55 and name HD1#) 4.0 5.2 4.0
assign (resid 20 and name HA)(resid 81 and name HG#) 4.0 3.2 2.0
assign (resid 20 and name HA)(resid 81 and name HA) 4.0 2.2 1.0
assign (resid 20 and name HA)(resid 81 and name HE#) 4.0 3.2 2.0
assign (resid 20 and name HA)(resid 82 and name HA) 4.0 2.2 1.0
assign (resid 20 and name HA)(resid 82 and name HE#) 4.0 3.2 2.0
assign (resid 20 and name HB#)(resid 82 and name HG#) 4.0 4.2 3.0
assign (resid 20 and name HA)(resid 82 and name HG#) 4.0 3.2 2.0
assign (resid 20 and name HB#)(resid 82 and name HG#) 4.0 4.2 3.0
assign (resid 20 and name HA)(resid 82 and name HD#) 4.0 3.2 2.0
assign (resid 21 and name HE#)(resid 51 and name HB#) 4.0 4.2 3.0
assign (resid 21 and name HD#)(resid 51 and name HB2) 4.0 3.2 2.0
assign (resid 21 and name HD#)(resid 51 and name HB1) 4.0 3.2 2.0
assign (resid 21 and name HE#)(resid 51 and name HA) 4.0 3.2 2.0
assign (resid 21 and name HD#)(resid 51 and name HA) 4.0 3.2 2.0
assign (resid 21 and name HA)(resid 52 and name HA) 4.0 2.2 1.0
assign (resid 21 and name HB#)(resid 52 and name HA) 4.0 3.2 2.0
assign (resid 21 and name HB#)(resid 53 and name HD1#) 4.0 4.7 3.5
assign (resid 21 and name HB#)(resid 53 and name HA) 4.0 3.2 2.0
assign (resid 21 and name HA)(resid 53 and name HD1#) 4.0 3.7 2.5
assign (resid 21 and name HB#)(resid 53 and name HG2#) 4.0 4.7 3.5
assign (resid 21 and name HE#)(resid 53 and name HD1#) 4.0 4.7 3.5
assign (resid 21 and name HB#)(resid 53 and name HG1#) 4.0 4.2 3.0
assign (resid 21 and name HE#)(resid 53 and name HG1#) 4.0 4.2 3.0
assign (resid 21 and name HD#)(resid 53 and name HD1#) 3.0 3.7 2.8
assign (resid 21 and name HD#)(resid 53 and name HG1#) 4.0 4.2 3.0
assign (resid 21 and name HD#)(resid 53 and name HG2#) 4.0 4.7 3.5
assign (resid 21 and name HA)(resid 81 and name HE#) 4.0 3.2 2.0
assign (resid 21 and name HA)(resid 81 and name HG#) 4.0 3.2 2.0
assign (resid 22 and name HA)(resid 52 and name HA) 4.0 2.2 1.5
assign (resid 22 and name HB2)(resid 52 and name HG1#) 4.0 3.7 2.5
assign (resid 22 and name HB2)(resid 52 and name HA) 4.0 2.2 1.0
assign (resid 22 and name HB1)(resid 52 and name HG1#) 4.0 3.7 2.5
assign (resid 22 and name HA)(resid 52 and name HG1#) 4.0 3.7 2.5
assign (resid 22 and name HB2)(resid 52 and name HG2#) 4.0 3.7 2.5
assign (resid 22 and name HB1)(resid 52 and name HG2#) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 52 and name HG1#) 4.0 5.2 4.0
assign (resid 22 and name HD1#)(resid 52 and name HG2#) 3.0 4.2 3.3
assign (resid 22 and name HD1#)(resid 52 and name HG1#) 3.0 4.2 3.3
assign (resid 22 and name HB1)(resid 53 and name HG1#) 4.0 3.2 2.0
assign (resid 22 and name HD2#)(resid 79 and name HA) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 79 and name HB2) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 79 and name HB1) 4.0 3.7 2.5
assign (resid 22 and name HD1#)(resid 79 and name HE1) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 79 and name HD1) 4.0 3.7 2.5
assign (resid 22 and name HD1#)(resid 79 and name HD1) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 80 and name HA) 4.0 3.7 2.5
assign (resid 22 and name HB2)(resid 81 and name HG#) 4.0 3.2 2.0
assign (resid 22 and name HA)(resid 81 and name HD#) 4.0 3.2 2.0
assign (resid 22 and name HA)(resid 81 and name HG#) 4.0 3.2 2.0
assign (resid 22 and name HA)(resid 81 and name HB#) 4.0 3.2 2.0
assign (resid 22 and name HB2)(resid 81 and name HD#) 4.0 3.2 2.0
assign (resid 22 and name HB2)(resid 81 and name HE#) 4.0 3.2 2.0
assign (resid 22 and name HD2#)(resid 81 and name HE#) 3.0 3.7 2.8
assign (resid 22 and name HD2#)(resid 81 and name HB#) 4.0 4.7 3.5
assign (resid 22 and name HD2#)(resid 81 and name HG#) 3.0 3.7 2.8
assign (resid 22 and name HD1#)(resid 81 and name HE#) 4.0 4.7 3.5
assign (resid 22 and name HD2#)(resid 81 and name HD#) 4.0 4.7 3.5
assign (resid 22 and name HD2#)(resid 86 and name HG2#) 3.0 4.2 3.3
assign (resid 22 and name HB2)(resid 101 and name HA) 4.0 2.2 1.0
assign (resid 22 and name HD2#)(resid 101 and name HG2#) 4.0 5.2 4.0
assign (resid 22 and name HD2#)(resid 101 and name HA) 4.0 3.7 2.8
assign (resid 22 and name HD1#)(resid 101 and name HG2#) 3.0 4.2 3.3
assign (resid 22 and name HD1#)(resid 101 and name HA) 4.0 3.7 2.5
assign (resid 22 and name HD1#)(resid 101 and name HG1#) 4.0 4.7 3.5
assign (resid 22 and name HD1#)(resid 104 and name HA) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 104 and name HB1) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 104 and name HB2) 4.0 3.7 2.5
assign (resid 22 and name HD2#)(resid 104 and name HD1#) 3.0 4.2 3.3
assign (resid 22 and name HG)(resid 104 and name HD1#) 4.0 3.7 2.5
assign (resid 22 and name HG)(resid 104 and name HB2) 4.0 2.2 1.0
assign (resid 22 and name HG)(resid 104 and name HB1) 4.0 2.2 1.0
assign (resid 22 and name HD1#)(resid 104 and name HB2) 4.0 3.7 2.5
assign (resid 22 and name HD1#)(resid 104 and name HB1) 4.0 3.7 2.5
assign (resid 22 and name HD1#)(resid 104 and name HD1#) 4.0 5.2 4.0
assign (resid 22 and name HB2)(resid 105 and name HA) 4.0 2.2 1.0
assign (resid 22 and name HD2#)(resid 105 and name HA) 4.0 3.7 2.5
assign (resid 22 and name HB1)(resid 105 and name HA) 4.0 2.2 1.0
assign (resid 22 and name HD1#)(resid 105 and name HG2#) 3.0 4.2 3.3
assign (resid 22 and name HD1#)(resid 105 and name HA) 3.0 2.7 1.8
assign (resid 22 and name HD1#)(resid 105 and name HG1#) 3.0 4.2 3.3
assign (resid 22 and name HD1#)(resid 105 and name HB) 4.0 3.7 2.5
assign (resid 23 and name HA)(resid 53 and name HG2#) 4.0 3.7 2.5
assign (resid 23 and name HA)(resid 53 and name HB) 4.0 2.2 1.0
assign (resid 23 and name HG1#)(resid 53 and name HG2#) 3.0 4.2 3.3
assign (resid 23 and name HG2#)(resid 53 and name HD1#) 3.0 4.2 3.3
assign (resid 23 and name HG1#)(resid 53 and name HB) 4.0 3.7 2.5
assign (resid 23 and name HG2#)(resid 53 and name HB) 3.0 2.7 1.8
assign (resid 23 and name HG2#)(resid 53 and name HG2#) 3.0 4.2 3.3
assign (resid 23 and name HG2#)(resid 53 and name HG1#) 4.0 4.7 3.5
assign (resid 23 and name HG2#)(resid 53 and name HG1#) 4.0 4.7 3.5
assign (resid 23 and name HA)(resid 54 and name HA) 4.0 2.2 1.0
assign (resid 23 and name HG1#)(resid 54 and name HA) 4.0 3.7 2.5
assign (resid 23 and name HB)(resid 55 and name HD2#) 4.0 3.7 2.5
assign (resid 23 and name HB)(resid 55 and name HD1#) 4.0 3.7 2.5
assign (resid 23 and name HG1#)(resid 55 and name HB1) 4.0 3.7 2.5
assign (resid 23 and name HG1#)(resid 55 and name HB2) 4.0 3.7 2.5
assign (resid 23 and name HG2#)(resid 55 and name HD1#) 4.0 5.2 4.0
assign (resid 23 and name HG2#)(resid 55 and name HD2#) 3.0 4.2 3.3
assign (resid 23 and name HG1#)(resid 55 and name HD1#) 4.0 5.2 4.0
assign (resid 23 and name HG1#)(resid 55 and name HD2#) 3.0 4.2 3.3
assign (resid 23 and name HG1#)(resid 55 and name HG) 4.0 3.7 2.5
assign (resid 23 and name HB)(resid 80 and name HA) 4.0 2.2 1.0
assign (resid 23 and name HG1#)(resid 80 and name HB2) 4.0 3.7 2.5
assign (resid 23 and name HG2#)(resid 80 and name HB1) 4.0 3.7 2.5
assign (resid 23 and name HB)(resid 80 and name HB1) 4.0 2.2 1.0
assign (resid 23 and name HG1#)(resid 80 and name HB1) 4.0 3.7 2.5
assign (resid 23 and name HB)(resid 80 and name HB2) 4.0 2.2 1.0
assign (resid 23 and name HG2#)(resid 80 and name HB2) 4.0 3.7 2.5
assign (resid 23 and name HB)(resid 81 and name HA) 4.0 2.2 1.0
assign (resid 23 and name HG2#)(resid 81 and name HG#) 4.0 4.7 3.5
assign (resid 23 and name HG1#)(resid 81 and name HA) 4.0 3.7 2.5
assign (resid 23 and name HG2#)(resid 81 and name HA) 4.0 3.7 2.5
assign (resid 23 and name HG2#)(resid 82 and name HA) 4.0 3.7 2.5
assign (resid 24 and name HG2#)(resid 42 and name HD1) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 42 and name HE1) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 42 and name HD1) 4.0 3.7 2.5
assign (resid 24 and name HG2#)(resid 52 and name HG1#) 4.0 5.2 4.0
assign (resid 24 and name HB)(resid 52 and name HG1#) 4.0 3.7 2.5
assign (resid 24 and name HG2#)(resid 54 and name HA) 4.0 3.7 2.5
assign (resid 24 and name HB)(resid 54 and name HA) 4.0 2.2 1.0
assign (resid 24 and name HA)(resid 54 and name HD2) 4.0 2.2 1.0
assign (resid 24 and name HG1#)(resid 54 and name HA) 4.0 3.7 2.5
assign (resid 24 and name HG2#)(resid 54 and name HE2) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 54 and name HE2) 4.0 3.7 2.5
assign (resid 24 and name HB)(resid 54 and name HE2) 4.0 2.2 1.0
assign (resid 24 and name HB)(resid 54 and name HD2) 4.0 2.2 1.0
assign (resid 24 and name HG2#)(resid 54 and name HD2) 4.0 3.7 2.5
assign (resid 24 and name HB)(resid 77 and name HE1) 4.0 2.2 1.5
assign (resid 24 and name HB)(resid 77 and name HB1) 4.0 2.2 1.5
assign (resid 24 and name HA)(resid 77 and name HD1) 4.0 2.2 1.0
assign (resid 24 and name HG1#)(resid 77 and name HB2) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 77 and name HB1) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 77 and name HA) 4.0 3.7 2.5
assign (resid 24 and name HG2#)(resid 77 and name HB1) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 77 and name HD1) 4.0 3.7 2.5
assign (resid 24 and name HA)(resid 79 and name HA) 4.0 2.2 1.0
assign (resid 24 and name HA)(resid 79 and name HB1) 4.0 2.2 1.0
assign (resid 24 and name HA)(resid 79 and name HD2) 4.0 2.2 1.0
assign (resid 24 and name HA)(resid 79 and name HD1) 4.0 2.2 1.0
assign (resid 24 and name HG1#)(resid 79 and name HB2) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 79 and name HA) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 79 and name HD2) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 79 and name HD1) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 79 and name HZ) 4.0 3.7 2.5
assign (resid 24 and name HG2#)(resid 79 and name HB1) 4.0 3.7 2.5
assign (resid 24 and name HG2#)(resid 79 and name HA) 4.0 3.7 2.5
assign (resid 24 and name HG2#)(resid 79 and name HE1) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 79 and name HE2) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 79 and name HE1) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 89 and name HE2) 4.0 3.7 2.5
assign (resid 24 and name HB)(resid 97 and name HD2#) 4.0 3.7 2.5
assign (resid 24 and name HG1#)(resid 97 and name HD2#) 3.0 4.2 3.3
assign (resid 24 and name HG1#)(resid 97 and name HG) 4.0 3.7 2.5
assign (resid 24 and name HB)(resid 101 and name HG1#) 4.0 3.2 2.0
assign (resid 24 and name HA)(resid 101 and name HG1#) 4.0 3.2 2.0
assign (resid 24 and name HG1#)(resid 101 and name HG1#) 4.0 4.7 3.5
assign (resid 24 and name HG2#)(resid 101 and name HD1#) 4.0 5.2 4.0
assign (resid 24 and name HG1#)(resid 101 and name HD1#) 4.0 5.2 4.0
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assign (resid 25 and name HB)(resid 55 and name HD2#) 4.0 3.7 2.5
assign (resid 25 and name HG2#)(resid 55 and name HD1#) 3.0 4.2 3.3
assign (resid 25 and name HG2#)(resid 55 and name HG) 4.0 3.7 2.5
assign (resid 25 and name HG1#)(resid 55 and name HD1#) 4.0 5.2 4.0
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assign (resid 25 and name HA)(resid 55 and name HB2) 4.0 2.2 1.0
assign (resid 25 and name HG1#)(resid 55 and name HD2#) 4.0 5.2 4.0
assign (resid 25 and name HA)(resid 55 and name HD2#) 4.0 3.7 2.5
assign (resid 25 and name HA)(resid 55 and name HA) 4.0 2.2 1.0
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assign (resid 25 and name HG1#)(resid 57 and name HB) 4.0 3.7 2.5
assign (resid 25 and name HB)(resid 57 and name HB) 4.0 2.2 1.5
assign (resid 25 and name HG1#)(resid 57 and name HG2#) 3.0 4.2 3.3
assign (resid 25 and name HG1#)(resid 57 and name HG1#) 3.0 4.2 3.3
assign (resid 25 and name HG1#)(resid 57 and name HA) 4.0 3.7 2.5
assign (resid 25 and name HG1#)(resid 65 and name HG1#) 4.0 5.2 4.0
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assign (resid 25 and name HB)(resid 80 and name HD2) 4.0 2.2 1.0
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assign (resid 26 and name HA)(resid 77 and name HA) 4.0 2.2 1.0
assign (resid 26 and name HA)(resid 77 and name HZ) 4.0 2.2 1.0
assign (resid 26 and name HA)(resid 77 and name HD1) 4.0 2.2 1.0
assign (resid 26 and name HA)(resid 78 and name HG#) 4.0 3.2 2.0
assign (resid 26 and name HA)(resid 78 and name HG#) 4.0 3.2 2.0
assign (resid 27 and name HA)(resid 57 and name HB) 4.0 2.2 1.0
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assign (resid 27 and name HA)(resid 57 and name HG2#) 4.0 3.7 2.5
assign (resid 27 and name HA)(resid 57 and name HG1#) 3.0 2.7 1.8
assign (resid 27 and name HE1)(resid 57 and name HG2#) 4.0 3.7 2.5
assign (resid 27 and name HD1)(resid 57 and name HB) 4.0 2.2 1.0
assign (resid 27 and name HD1)(resid 57 and name HG1#) 3.0 2.7 1.8
assign (resid 27 and name HD1)(resid 57 and name HG2#) 4.0 3.7 2.5
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assign (resid 27 and name HA)(resid 59 and name HG2#) 4.0 3.7 2.5
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assign (resid 27 and name HA)(resid 59 and name HG1#) 4.0 3.7 2.5
assign (resid 27 and name HE1)(resid 65 and name HG1#) 4.0 3.7 2.5
assign (resid 27 and name HD1)(resid 65 and name HG1#) 4.0 3.7 2.5
assign (resid 27 and name HE1)(resid 65 and name HB) 4.0 2.2 1.0
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assign (resid 27 and name HB1)(resid 66 and name HB#) 4.0 3.7 2.5
assign (resid 27 and name HD1)(resid 66 and name HA) 4.0 2.2 1.0
assign (resid 27 and name HD1)(resid 66 and name HB#) 4.0 3.7 2.5
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assign (resid 27 and name HA)(resid 71 and name HG2#) 4.0 3.7 2.5
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assign (resid 27 and name HD1)(resid 71 and name HG2#) 4.0 3.7 2.5
assign (resid 27 and name HB2)(resid 75 and name HB1) 4.0 2.2 1.5
assign (resid 27 and name HB1)(resid 75 and name HA) 4.0 2.2 1.0
assign (resid 27 and name HB1)(resid 76 and name HG2#) 4.0 3.7 2.5
assign (resid 27 and name HB2)(resid 76 and name HG2#) 4.0 3.7 2.5
assign (resid 27 and name HD1)(resid 76 and name HB) 4.0 2.2 1.0
assign (resid 27 and name HB2)(resid 76 and name HB) 4.0 2.2 1.0
assign (resid 27 and name HE2)(resid 76 and name HB) 4.0 2.2 1.0
assign (resid 27 and name HB1)(resid 76 and name HB) 4.0 2.2 1.0
assign (resid 27 and name HE2)(resid 78 and name HB1) 4.0 2.2 1.0
assign (resid 27 and name HE2)(resid 78 and name HA) 4.0 2.2 1.5
assign (resid 27 and name HE2)(resid 78 and name HB2) 4.0 2.2 1.0
assign (resid 27 and name HE2)(resid 80 and name HZ) 4.0 2.2 1.0
assign (resid 27 and name HE2)(resid 80 and name HE2) 4.0 2.2 1.0
assign (resid 28 and name HA)(resid 74 and name HG2#) 4.0 3.7 2.5
assign (resid 28 and name HA)(resid 74 and name HA) 4.0 2.2 1.0
assign (resid 28 and name HB2)(resid 74 and name HG2#) 4.0 3.7 2.8
assign (resid 28 and name HA)(resid 74 and name HB) 4.0 2.2 1.0
assign (resid 28 and name HA)(resid 75 and name HB2) 4.0 2.2 1.0
assign (resid 28 and name HA)(resid 75 and name HA) 4.0 2.2 1.0
assign (resid 28 and name HB2)(resid 75 and name HA) 4.0 2.2 1.5
assign (resid 28 and name HB1)(resid 75 and name HB1) 4.0 2.2 1.0
assign (resid 29 and name HB#)(resid 59 and name HG1#) 3.0 4.2 3.3
assign (resid 29 and name HB#)(resid 59 and name HG2#) 3.0 4.2 3.3
assign (resid 29 and name HB#)(resid 60 and name HB#) 4.0 4.7 3.5
assign (resid 29 and name HB#)(resid 74 and name HB) 4.0 3.7 2.5
assign (resid 29 and name HB#)(resid 74 and name HG2#) 3.0 4.2 3.3
assign (resid 30 and name HA)(resid 36 and name HE#) 4.0 3.2 2.0
assign (resid 30 and name HA)(resid 36 and name HG#) 4.0 3.2 2.0
assign (resid 30 and name HA)(resid 36 and name HG#) 4.0 3.2 2.0
assign (resid 30 and name HA)(resid 36 and name HB#) 4.0 3.2 2.0
assign (resid 30 and name HA)(resid 36 and name HD#) 4.0 3.2 2.0
assign (resid 30 and name HG2#)(resid 36 and name HD#) 4.0 4.7 3.5
assign (resid 30 and name HG2#)(resid 58 and name HB1) 4.0 3.7 2.5
assign (resid 30 and name HB)(resid 58 and name HB2) 4.0 2.2 1.0
assign (resid 31 and name HB1)(resid 60 and name HB#) 4.0 3.2 2.0
assign (resid 38 and name HG2#)(resid 75 and name HB2) 4.0 3.7 2.5
assign (resid 38 and name HG2#)(resid 75 and name HB1) 4.0 3.7 2.5
assign (resid 38 and name HD1#)(resid 75 and name HD#) 4.0 4.7 3.5
assign (resid 38 and name HB)(resid 75 and name HG#) 4.0 3.2 2.0
assign (resid 38 and name HG2#)(resid 75 and name HG#) 4.0 4.7 3.5
assign (resid 38 and name HG2#)(resid 77 and name HZ) 3.0 2.7 1.8
assign (resid 38 and name HD1#)(resid 77 and name HZ) 4.0 3.7 2.5
assign (resid 38 and name HD1#)(resid 77 and name HE2) 4.0 3.7 2.5
assign (resid 38 and name HG2#)(resid 77 and name HE2) 4.0 3.7 2.5
assign (resid 38 and name HD1#)(resid 92 and name HB#) 3.0 4.2 3.3
assign (resid 38 and name HB)(resid 92 and name HB#) 4.0 3.7 2.5
assign (resid 38 and name HG2#)(resid 92 and name HA) 4.0 3.7 2.5
assign (resid 38 and name HD1#)(resid 92 and name HA) 3.0 2.7 1.8
assign (resid 38 and name HD1#)(resid 94 and name HE#) 4.0 4.7 3.5
assign (resid 38 and name HD1#)(resid 94 and name HB1) 4.0 3.7 2.5
assign (resid 38 and name HG2#)(resid 94 and name HE#) 4.0 4.7 3.5
assign (resid 38 and name HG2#)(resid 94 and name HG#) 4.0 4.7 3.5
assign (resid 38 and name HG2#)(resid 97 and name HD1#) 4.0 5.2 4.0
assign (resid 40 and name HD#)(resid 94 and name HE#) 4.0 4.2 3.0
assign (resid 40 and name HG#)(resid 94 and name HE#) 4.0 4.2 3.0
assign (resid 41 and name HB1)(resid 94 and name HA) 4.0 2.2 1.0
assign (resid 41 and name HA)(resid 94 and name HE#) 4.0 3.2 2.0
assign (resid 41 and name HA)(resid 94 and name HB1) 4.0 2.2 1.5
assign (resid 41 and name HD1)(resid 94 and name HD1) 4.0 3.2 2.0
assign (resid 41 and name HD2)(resid 94 and name HE#) 4.0 3.2 2.0
assign (resid 41 and name HD1)(resid 94 and name HG#) 4.0 3.2 2.0
assign (resid 41 and name HD2)(resid 94 and name HD1) 4.0 3.2 2.0
assign (resid 41 and name HB2)(resid 94 and name HD2) 4.0 3.2 2.0
assign (resid 41 and name HE2)(resid 94 and name HD2) 4.0 3.2 2.0
assign (resid 41 and name HB1)(resid 94 and name HB2) 4.0 2.2 1.0
assign (resid 41 and name HE1)(resid 95 and name HA) 4.0 2.2 1.5
assign (resid 41 and name HB1)(resid 97 and name HB2) 4.0 2.2 1.0
assign (resid 41 and name HD1)(resid 97 and name HD1#) 4.0 3.7 2.5
assign (resid 42 and name HD1)(resid 54 and name HE2) 4.0 2.2 1.0
assign (resid 42 and name HD1)(resid 54 and name HD2) 4.0 2.2 1.0
assign (resid 42 and name HD2)(resid 56 and name HB#) 4.0 3.2 2.0
assign (resid 42 and name HD2)(resid 77 and name HD1) 4.0 2.2 2.5
assign (resid 42 and name HD2)(resid 77 and name HE1) 4.0 2.2 1.0
assign (resid 42 and name HD1)(resid 77 and name HE1) 4.0 2.2 1.0
assign (resid 42 and name HD1)(resid 77 and name HD1) 4.0 2.2 1.0
assign (resid 42 and name HD1)(resid 97 and name HB2) 4.0 2.2 1.0
assign (resid 42 and name HA)(resid 97 and name HD1#) 4.0 3.7 2.5
assign (resid 42 and name HB2)(resid 97 and name HG) 4.0 2.2 1.2
assign (resid 42 and name HD1)(resid 97 and name HG) 4.0 2.2 1.0
assign (resid 42 and name HD1)(resid 97 and name HD1#) 4.0 3.7 2.5
assign (resid 42 and name HE1)(resid 101 and name HG1#) 4.0 3.2 2.2
assign (resid 45 and name HA)(resid 54 and name HE1) 4.0 2.2 1.3
assign (resid 45 and name HD1#)(resid 54 and name HZ) 4.0 3.7 2.5
assign (resid 45 and name HB1)(resid 54 and name HE2) 4.0 2.2 1.0
assign (resid 45 and name HB1)(resid 54 and name HE1) 4.0 2.2 1.0
assign (resid 45 and name HD2#)(resid 54 and name HE2) 4.0 3.7 2.5
assign (resid 45 and name HD1#)(resid 54 and name HE2) 4.0 3.7 2.5
assign (resid 45 and name HD1#)(resid 97 and name HA) 4.0 3.7 2.5
assign (resid 45 and name HD1#)(resid 97 and name HB1) 4.0 3.7 2.5
assign (resid 45 and name HD2#)(resid 97 and name HB2) 4.0 3.7 2.5
assign (resid 45 and name HD1#)(resid 97 and name HG) 4.0 3.7 2.5
assign (resid 45 and name HD1#)(resid 97 and name HB2) 4.0 3.7 2.5
assign (resid 45 and name HD2#)(resid 98 and name HB#) 4.0 4.7 3.5
assign (resid 45 and name HD2#)(resid 98 and name HA) 4.0 3.7 2.5
assign (resid 45 and name HD2#)(resid 98 and name HG#) 4.0 4.7 3.5
assign (resid 45 and name HD1#)(resid 98 and name HB#) 4.0 4.7 3.5
assign (resid 45 and name HD1#)(resid 98 and name HA) 4.0 3.7 2.5
assign (resid 45 and name HD1#)(resid 98 and name HG#) 4.0 4.7 3.5
assign (resid 45 and name HB1)(resid 101 and name HD1#) 4.0 3.7 2.5
assign (resid 45 and name HB2)(resid 101 and name HD1#) 4.0 3.7 2.5
assign (resid 45 and name HD2#)(resid 101 and name HD1#) 4.0 5.2 4.0
assign (resid 45 and name HG)(resid 101 and name HD1#) 4.0 3.7 2.5
assign (resid 45 and name HD1#)(resid 101 and name HG2#) 4.0 5.2 4.0
assign (resid 45 and name HD1#)(resid 101 and name HD1#) 3.0 4.2 3.3
assign (resid 45 and name HD1#)(resid 101 and name HB) 4.0 3.7 2.5
assign (resid 46 and name HA)(resid 54 and name HE1) 4.0 2.2 1.0
assign (resid 46 and name HA)(resid 54 and name HD1) 4.0 2.2 1.0
assign (resid 49 and name HE1)(resid 98 and name HA) 4.0 2.2 1.0
assign (resid 49 and name HE1)(resid 98 and name HB#) 4.0 3.2 2.0
assign (resid 49 and name HE1)(resid 98 and name HG#) 4.0 3.2 2.0
assign (resid 49 and name HE1)(resid 98 and name HG#) 4.0 3.2 2.0
assign (resid 49 and name HD1)(resid 98 and name HA) 4.0 2.2 1.3
assign (resid 49 and name HE1)(resid 101 and name HD1#) 4.0 3.7 2.5
assign (resid 49 and name HD1)(resid 101 and name HG2#) 4.0 3.7 2.5
assign (resid 49 and name HE2)(resid 101 and name HG2#) 4.0 3.7 2.5
assign (resid 49 and name HE1)(resid 101 and name HG2#) 4.0 3.7 2.5
assign (resid 49 and name HB#)(resid 101 and name HG2#) 4.0 4.7 3.5
assign (resid 49 and name HD1)(resid 101 and name HD1#) 4.0 3.7 2.5
assign (resid 49 and name HD2)(resid 101 and name HG2#) 4.0 3.7 2.5
assign (resid 49 and name HE2)(resid 105 and name HG2#) 4.0 3.7 2.5
assign (resid 49 and name HD2)(resid 105 and name HG2#) 4.0 3.7 2.5
assign (resid 51 and name HB1)(resid 105 and name HG2#) 4.0 3.7 2.5
assign (resid 52 and name HA)(resid 101 and name HG2#) 4.0 3.7 2.5
assign (resid 52 and name HG1#)(resid 101 and name HD1#) 4.0 5.2 4.0
assign (resid 52 and name HG1#)(resid 101 and name HG2#) 4.0 5.2 4.0
assign (resid 52 and name HG2#)(resid 101 and name HD1#) 4.0 5.2 4.0
assign (resid 52 and name HG2#)(resid 101 and name HG2#) 3.0 4.2 3.3
assign (resid 52 and name HG2#)(resid 105 and name HA) 4.0 3.7 2.5
assign (resid 54 and name HE2)(resid 97 and name HD2#) 4.0 3.7 2.5
assign (resid 54 and name HE2)(resid 101 and name HG2#) 4.0 3.7 2.5
assign (resid 54 and name HZ)(resid 101 and name HG2#) 4.0 3.7 2.5
assign (resid 54 and name HZ)(resid 101 and name HD1#) 4.0 3.7 2.5
assign (resid 54 and name HE2)(resid 101 and name HD1#) 4.0 3.7 2.5
assign (resid 54 and name HE2)(resid 101 and name HG1#) 4.0 3.2 2.0
assign (resid 54 and name HE2)(resid 101 and name HG1#) 4.0 3.2 2.0
assign (resid 57 and name HB)(resid 65 and name HG1#) 4.0 3.7 2.5
assign (resid 57 and name HG2#)(resid 65 and name HG1#) 3.0 4.2 3.3
assign (resid 57 and name HG1#)(resid 65 and name HG1#) 3.0 4.2 3.3
assign (resid 57 and name HG2#)(resid 65 and name HB) 4.0 3.7 2.5
assign (resid 57 and name HG1#)(resid 65 and name HB) 4.0 3.7 2.5
assign (resid 57 and name HG1#)(resid 66 and name HA) 4.0 3.7 2.5
assign (resid 59 and name HA)(resid 66 and name HA) 4.0 2.2 1.0
assign (resid 59 and name HG2#)(resid 66 and name HB#) 3.0 4.2 3.3
assign (resid 59 and name HG1#)(resid 66 and name HB#) 3.0 4.2 3.3
assign (resid 59 and name HA)(resid 66 and name HB#) 3.0 2.7 1.8
assign (resid 59 and name HB)(resid 66 and name HB#) 4.0 3.7 2.5
assign (resid 59 and name HG2#)(resid 74 and name HG2#) 4.0 5.2 4.0
assign (resid 69 and name HB#)(resid 78 and name HG#) 4.0 4.7 3.5
assign (resid 73 and name HB#)(resid 90 and name HA) 4.0 3.7 2.5
assign (resid 73 and name HB#)(resid 90 and name HB2) 3.0 2.7 1.8
assign (resid 73 and name HB#)(resid 90 and name HB1) 3.0 2.7 1.8
assign (resid 75 and name HA)(resid 90 and name HA) 4.0 2.2 2.0
assign (resid 75 and name HD#)(resid 91 and name HA2) 4.0 4.2 3.0
assign (resid 75 and name HD#)(resid 92 and name HB#) 4.0 4.7 3.5
assign (resid 75 and name HG#)(resid 92 and name HA) 4.0 3.2 2.0
assign (resid 75 and name HG#)(resid 92 and name HB#) 4.0 4.7 3.5
assign (resid 75 and name HD#)(resid 92 and name HB#) 4.0 4.7 3.5
assign (resid 75 and name HG#)(resid 92 and name HA) 4.0 3.2 2.0
assign (resid 76 and name HG2#)(resid 88 and name HA) 4.0 3.7 2.5
assign (resid 76 and name HA)(resid 89 and name HD1) 4.0 2.2 1.5
assign (resid 76 and name HB)(resid 90 and name HA) 4.0 2.2 1.5
assign (resid 76 and name HG2#)(resid 90 and name HA) 4.0 3.7 2.5
assign (resid 76 and name HA)(resid 90 and name HA) 3.0 1.2 0.3
assign (resid 76 and name HG2#)(resid 90 and name HB1) 4.0 3.7 2.5
assign (resid 76 and name HA)(resid 90 and name HB1) 4.0 2.2 1.0
assign (resid 76 and name HA)(resid 90 and name HB2) 4.0 2.2 1.0
assign (resid 76 and name HG2#)(resid 90 and name HB2) 4.0 3.7 2.5
assign (resid 76 and name HB)(resid 90 and name HB2) 4.0 2.2 1.0
assign (resid 77 and name HD2)(resid 89 and name HZ) 4.0 2.2 1.0
assign (resid 77 and name HD1)(resid 89 and name HZ) 4.0 2.2 1.3
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assign (resid 77 and name HD2)(resid 89 and name HE1) 4.0 2.2 1.0
assign (resid 77 and name HB2)(resid 90 and name HA) 4.0 2.2 1.0
assign (resid 77 and name HD2)(resid 90 and name HB2) 4.0 2.2 1.3
assign (resid 77 and name HD2)(resid 90 and name HA) 4.0 2.2 1.0
assign (resid 77 and name HE2)(resid 92 and name HB#) 4.0 3.7 2.5
assign (resid 77 and name HE2)(resid 92 and name HA) 4.0 2.2 1.0
assign (resid 77 and name HZ)(resid 92 and name HA) 4.0 2.2 1.0
assign (resid 77 and name HZ)(resid 94 and name HB1) 4.0 2.2 1.0
assign (resid 77 and name HD1)(resid 97 and name HA) 4.0 2.2 2.0
assign (resid 77 and name HB1)(resid 97 and name HD2#) 4.0 3.7 2.5
assign (resid 77 and name HE1)(resid 97 and name HD1#) 4.0 3.7 2.5
assign (resid 77 and name HD1)(resid 97 and name HD1#) 4.0 3.7 2.5
assign (resid 77 and name HD1)(resid 97 and name HD2#) 4.0 3.7 2.5
assign (resid 78 and name HB1)(resid 85 and name HD#) 3.0 2.2 1.3
assign (resid 78 and name HG#)(resid 85 and name HD#) 4.0 4.2 3.0
assign (resid 78 and name HG#)(resid 85 and name HD#) 4.0 4.2 3.0
assign (resid 78 and name HB2)(resid 85 and name HD#) 4.0 3.2 2.0
assign (resid 78 and name HB2)(resid 85 and name HD#) 4.0 3.2 2.0
assign (resid 78 and name HA)(resid 87 and name HA1) 4.0 3.2 2.0
assign (resid 78 and name HB1)(resid 88 and name HA) 4.0 2.2 1.0
assign (resid 78 and name HA)(resid 88 and name HB2) 4.0 2.2 1.0
assign (resid 78 and name HA)(resid 88 and name HA) 4.0 2.2 1.0
assign (resid 78 and name HG#)(resid 88 and name HA) 4.0 3.2 2.0
assign (resid 78 and name HA)(resid 88 and name HB1) 4.0 2.2 1.0
assign (resid 79 and name HA)(resid 86 and name HG2#) 4.0 3.7 2.5
assign (resid 79 and name HB2)(resid 86 and name HG2#) 4.0 3.7 2.5
assign (resid 79 and name HB1)(resid 86 and name HG2#) 4.0 3.7 2.5
assign (resid 79 and name HD2)(resid 87 and name HA2) 4.0 3.2 2.0
assign (resid 79 and name HZ)(resid 88 and name HA) 4.0 2.2 1.5
assign (resid 79 and name HD2)(resid 88 and name HA) 4.0 2.2 1.0
assign (resid 79 and name HD1)(resid 88 and name HA) 4.0 2.2 2.2
assign (resid 79 and name HD2)(resid 88 and name HB1) 4.0 2.2 1.0
assign (resid 79 and name HE2)(resid 89 and name HA) 4.0 2.2 1.5
assign (resid 79 and name HZ)(resid 89 and name HD2) 4.0 2.2 1.0
assign (resid 79 and name HE2)(resid 89 and name HE2) 4.0 2.2 1.0
assign (resid 79 and name HZ)(resid 89 and name HE2) 4.0 2.2 1.0
assign (resid 79 and name HD2)(resid 89 and name HE2) 4.0 2.2 1.5
assign (resid 79 and name HE2)(resid 89 and name HZ) 4.0 2.2 1.0
assign (resid 79 and name HE2)(resid 89 and name HD2) 4.0 2.2 1.0
assign (resid 79 and name HZ)(resid 97 and name HB1) 4.0 2.2 1.0
assign (resid 79 and name HZ)(resid 97 and name HA) 4.0 2.2 1.0
assign (resid 79 and name HZ)(resid 97 and name HD2#) 4.0 3.7 2.5
assign (resid 79 and name HE2)(resid 97 and name HD2#) 4.0 3.7 2.5
assign (resid 79 and name HD2)(resid 97 and name HD2#) 4.0 3.7 2.8
assign (resid 79 and name HB1)(resid 100 and name HG2#) 4.0 3.7 2.5
assign (resid 79 and name HZ)(resid 100 and name HG2#) 4.0 3.7 2.5
assign (resid 79 and name HZ)(resid 100 and name HB) 4.0 2.2 1.0
assign (resid 79 and name HE2)(resid 100 and name HG2#) 4.0 3.7 2.5
assign (resid 79 and name HE1)(resid 100 and name HG2#) 4.0 3.7 2.5
assign (resid 79 and name HE1)(resid 100 and name HB) 4.0 2.2 1.0
assign (resid 79 and name HD2)(resid 100 and name HG2#) 4.0 3.7 2.5
assign (resid 79 and name HD1)(resid 100 and name HG2#) 4.0 3.7 2.5
assign (resid 79 and name HZ)(resid 101 and name HD1#) 4.0 3.7 2.5
assign (resid 79 and name HZ)(resid 101 and name HG1#) 4.0 3.2 2.0
assign (resid 79 and name HB1)(resid 104 and name HD1#) 4.0 3.7 2.5
assign (resid 79 and name HD1)(resid 104 and name HB1) 4.0 2.2 1.3
assign (resid 79 and name HA)(resid 104 and name HD1#) 4.0 3.7 2.5
assign (resid 79 and name HB2)(resid 104 and name HD1#) 4.0 3.7 2.5
assign (resid 80 and name HA)(resid 86 and name HG2#) 4.0 3.7 2.5
assign (resid 80 and name HA)(resid 86 and name HG1#) 4.0 3.7 2.5
assign (resid 81 and name HD#)(resid 104 and name HA) 4.0 3.2 2.0
assign (resid 81 and name HD#)(resid 104 and name HD2#) 4.0 4.7 3.5
assign (resid 81 and name HD#)(resid 104 and name HB2) 4.0 3.2 2.0
assign (resid 81 and name HE#)(resid 105 and name HA) 4.0 3.2 2.0
assign (resid 86 and name HG2#)(resid 104 and name HG) 4.0 3.7 2.5
assign (resid 86 and name HG2#)(resid 104 and name HD2#) 3.0 4.2 3.3
assign (resid 86 and name HG1#)(resid 104 and name HD1#) 4.0 5.2 4.0
assign (resid 86 and name HG2#)(resid 104 and name HB1) 4.0 3.7 2.5
assign (resid 86 and name HG2#)(resid 104 and name HB2) 4.0 3.7 2.5
assign (resid 86 and name HG2#)(resid 104 and name HD1#) 3.0 4.2 3.3
assign (resid 87 and name HA1)(resid 104 and name HD1#) 4.0 4.7 3.5
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assign (resid 89 and name HA)(resid 96 and name HD#) 4.0 3.2 2.0
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assign (resid 89 and name HB2)(resid 96 and name HE#) 4.0 3.2 2.0
assign (resid 89 and name HB2)(resid 96 and name HE#) 4.0 3.2 2.0
assign (resid 89 and name HE2)(resid 96 and name HG#) 4.0 3.2 2.0
assign (resid 89 and name HB1)(resid 96 and name HD#) 4.0 3.2 2.0
assign (resid 89 and name HB2)(resid 96 and name HD#) 4.0 3.2 2.0
assign (resid 89 and name HD2)(resid 96 and name HE#) 4.0 3.2 2.0
assign (resid 89 and name HD2)(resid 96 and name HG#) 4.0 3.2 2.0
assign (resid 89 and name HD1)(resid 96 and name HE#) 4.0 3.2 2.0
assign (resid 89 and name HZ)(resid 97 and name HB2) 4.0 2.2 1.0
assign (resid 89 and name HZ)(resid 97 and name HB1) 4.0 2.2 1.0
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assign (resid 89 and name HZ)(resid 97 and name HA) 4.0 2.2 1.0
assign (resid 89 and name HZ)(resid 97 and name HD1#) 4.0 3.7 2.5
assign (resid 89 and name HE2)(resid 97 and name HA) 4.0 2.2 1.0
assign (resid 89 and name HE2)(resid 97 and name HD2#) 4.0 3.7 2.5
assign (resid 89 and name HD2)(resid 97 and name HA) 4.0 2.2 1.5
assign (resid 89 and name HZ)(resid 100 and name HG2#) 4.0 3.7 2.5
assign (resid 89 and name HE2)(resid 100 and name HA) 4.0 2.2 1.0
assign (resid 89 and name HE2)(resid 100 and name HG2#) 4.0 3.7 2.5
assign (resid 89 and name HE2)(resid 100 and name HB) 4.0 2.2 1.0
assign (resid 89 and name HD2)(resid 100 and name HG2#) 4.0 3.7 2.5
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!HUMAN TRX HYDROGEN BOND DISTANCE CONSTRAINTS
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assign (resid    3 and   name O    )(resid   56 and   name HN   ) 1.8 0.3 0.7
assign (resid   57 and   name O    )(resid   28 and   name N    ) 2.8 0.4 1.0
assign (resid   57 and   name O    )(resid   28 and   name HN   ) 1.8 0.3 1.0
assign (resid   55 and  name O    )(resid   26 and  name N    ) 2.8 0.4 0.7
assign (resid   55 and  name O    )(resid   26 and  name HN   ) 1.8 0.3 0.7
assign (resid   53 and  name O    )(resid   24 and  name N    ) 2.8 0.4 0.7
assign (resid   53 and  name O    )(resid   24 and  name HN   ) 1.8 0.3 0.7
assign (resid   80 and  name O    )(resid   23 and  name N    ) 2.8 0.4 0.8
assign (resid   80 and  name O    )(resid   23 and  name HN   ) 1.8 0.3 0.8
assign (resid   23 and  name O    )(resid   80 and  name N    ) 2.8 0.4 0.7
assign (resid   23 and  name O    )(resid   80 and  name HN   ) 1.8 0.3 0.7
assign (resid   25 and  name O    )(resid   78 and  name N    ) 2.8 0.4 0.7
assign (resid   25 and  name O    )(resid   78 and  name HN   ) 1.8 0.3 0.7
assign (resid   78 and  name O    )(resid   25 and  name N    ) 2.8 0.4 0.7
assign (resid   78 and  name O    )(resid   25 and  name HN   ) 1.8 0.3 0.7
assign (resid   76 and  name O    )(resid   27 and  name N    ) 2.8 0.4 0.7
assign (resid   76 and  name O    )(resid   27 and  name HN   ) 1.8 0.3 0.7
assign (resid   27 and  name O    )(resid   76 and  name N    ) 2.8 0.4 0.7
assign (resid   27 and  name O    )(resid   76 and  name HN   ) 1.8 0.3 0.7
assign (resid   81 and  name O    )(resid   84 and  name N    ) 2.8 0.4 0.7
assign (resid   81 and  name O    )(resid   84 and  name HN   ) 1.8 0.3 0.7
assign (resid   84 and  name O    )(resid   81 and  name N    ) 2.8 0.4 0.7
assign (resid   84 and  name O    )(resid   81 and  name HN   ) 1.8 0.3 0.7
assign (resid   87 and  name O    )(resid   79 and  name N    ) 2.8 0.4 0.7
assign (resid   87 and  name O    )(resid   79 and  name HN   ) 1.8 0.3 0.7
assign (resid   79 and  name O    )(resid   86 and  name N    ) 2.8 0.4 0.7
assign (resid   79 and  name O    )(resid   86 and  name HN   ) 1.8 0.3 0.7
assign (resid   10 and  name O    )(resid   14 and  name N    ) 2.8 0.4 0.7
assign (resid   10 and  name O    )(resid   14 and  name HN   ) 1.8 0.3 0.7
assign (resid   96 and  name O    )(resid  100 and  name N    ) 2.8 0.4 0.7
assign (resid   96 and  name O    )(resid  100 and  name HN   ) 1.8 0.3 0.7
assign (resid   98 and  name O    )(resid  102 and  name N    ) 2.8 0.4 0.7
assign (resid   98 and  name O    )(resid  102 and  name HN   ) 1.8 0.3 0.7
!bound water
!W1
assign (resid 82 and name hn) (resid 201 and name oh2) 2.0 1.0 0.3
assign (resid 82 and name n) (resid 201 and name oh2) 3.3 1.2 0.2
assign (resid 82 and name hn) (resid 201 and name h#) 2.5 1.0 0.5
assign (resid 19 and name o) (resid 201 and name oh2) 3.0 1.0 0.3
assign (resid 19 and name o) (resid 201 and name h1) 2.0 1.0 0.3
assign (resid 83 and name hn) (resid 201 and name h#) 3.0 1.2 0.5
assign (resid 18 and name hb#) (resid 201 and name h#) 3.5 1.2 0.5
assign (resid 23 and name hg2#) (resid 201 and name h#) 3.5 1.2 0.5

!W2
assign (resid 58 and name hn) (resid 202 and name oh2) 2.0 1.0 0.3
assign (resid 58 and name n) (resid 202 and name oh2) 3.0 1.0 0.3
assign (resid 58 and name hn) (resid 202 and name h#) 2.5 0.7 0.5
assign (resid 5 and name o) (resid 202 and name oh2) 3.0 1.0 0.3
assign (resid 5 and name o) (resid 202 and name h1) 2.0 1.0 0.3
assign (resid 62 and name hb#) (resid 202 and name h#) 3.5 1.2 0.5

!W3
assign (resid 60 and name hn) (resid 203 and name oh2) 2.0 1.0 0.3
assign (resid 60 and name n) (resid 203 and name oh2) 3.0 1.0 0.3
assign (resid 60 and name hn) (resid 203 and name h#) 3.0 1.2 0.5
assign (resid 58 and name od#) (resid 203 and name oh2) 2.5 1.0 0.5
assign (resid 58 and name od#) (resid 203 and name h1)  2.0 1.0 0.5
assign (resid 60 and name hb2) (resid 203 and name h#) 3.5 1.2 0.5
assign (resid 59 and name hg2#) (resid 203 and name h#) 3.0 1.0 0.3
assign (resid 59 and name hb) (resid 203 and name h#) 4.0 2.2 1.0


!W4
assign (resid 21 and name hn) (resid 204 and name oh2) 2.0 1.0 0.3
assign (resid 21 and name n) (resid 204 and name oh2) 3.3 1.2 0.2
assign (resid 21 and name hn) (resid 204 and name h#) 2.5 1.0 0.5
assign (resid 18 and name o) (resid 204 and name oh2) 3.0 1.0 0.3
assign (resid 18 and name o) (resid 204 and name h1) 2.0 1.0 0.3
assign (resid 18 and name hb#) (resid 204 and name h#) 3.5 1.2 0.5
assign (resid 23 and name hg2#) (resid 204 and name h#) 3.5 1.2 0.5
assign (resid 204 and name oh2) (resid 201 and name oh2) 3.3 1.2 0.4


!W5
assign (resid 19 and name hn) (resid 205 and name oh2) 2.0 1.0 0.3
assign (resid 19 and name n) (resid 205 and name oh2) 3.3 1.2 0.2
assign (resid 19 and name hn) (resid 205 and name h#) 2.5 1.0 0.5
assign (resid 15 and name o) (resid 205 and name oh2) 3.0 1.0 0.3
assign (resid 15 and name o) (resid 205 and name h1) 2.0 1.0 0.3
assign (resid 16 and name o) (resid 205 and name oh2) 3.0 1.0 0.3
assign (resid 16 and name o) (resid 205 and name h2) 2.0 1.0 0.3
assign (resid 205 and name oh2) (resid 201 and name oh2) 3.3 1.2 0.4

!W6
assign (resid 22 and name hn) (resid 206 and name oh2) 2.0 1.0 0.3
assign (resid 22 and name n) (resid 206 and name oh2) 3.3 1.2 0.2
assign (resid 22 and name hn) (resid 206 and name h#) 2.5 1.0 0.5
assign (resid 51 and name o) (resid 206 and name oh2) 3.0 1.0 0.3
assign (resid 51 and name o) (resid 206 and name h1) 2.0 1.0 0.3
assign (resid 53 and name hd#) (resid 206 and name h#) 4.0 1.2 1.5

B. Torsion angle restraints

restraints dihed reset
!remark phi angle constraints

  !!    v2
 assign (resid  1  and name c ) (resid  2  and name n ) 
        (resid  2  and name ca) (resid  2  and name c )   1.0  -120.0 25.0 2
  !!    k3
 assign (resid  2  and name c ) (resid  3  and name n ) 
        (resid  3  and name ca) (resid  3  and name c )   1.0  -155.0 10.0 2
  !!    q4
 assign (resid  3  and name c ) (resid  4  and name n ) 
        (resid  4  and name ca) (resid  4  and name c )   1.0  -90.0 10.0 2
  !!    i5
 assign (resid  4  and name c ) (resid  5  and name n ) 
        (resid  5  and name ca) (resid  5  and name c )   1.0  -120.0 20.0 2
  !!    e6
 assign (resid  5  and name c ) (resid  6  and name n ) 
        (resid  6  and name ca) (resid  6  and name c )   1.0  -100.0 10.0 2
  !!    s7
 assign (resid  6  and name c ) (resid  7  and name n ) 
        (resid  7  and name ca) (resid  7  and name c )  1.0 -150.0 10.0 2
  !!    k8
 assign (resid  7  and name c ) (resid  8  and name n ) 
        (resid  8  and name ca) (resid  8  and name c )   1.0  -50.0 10.0 2
  !!    t9
 assign (resid  8  and name c ) (resid  9  and name n ) 
        (resid  9  and name ca) (resid  9  and name c )   1.0  -60.0 10.0 2
  !!    a10
 assign (resid  9  and name c ) (resid 10 and name n ) 
        (resid  10 and name ca) (resid 10 and name c )   1.0  -68.0 10.0 2
  !!    f11
 assign (resid 10 and name c ) (resid 11 and name n ) 
        (resid 11 and name ca) (resid 11 and name c )   1.0  -60.0 10.0 2
  !!    q12
 assign (resid 11 and name c ) (resid 12 and name n ) 
        (resid 12 and name ca) (resid 12 and name c )   1.0  -60.0 10.0 2
  !!    e13
 assign (resid 12 and name c ) (resid 13 and name n ) 
        (resid 13 and name ca) (resid 13 and name c )   1.0  -55.0 10.0 2
  !!    a14
 assign (resid 13 and name c ) (resid 14 and name n ) 
        (resid 14 and name ca) (resid 14 and name c )   1.0  -60.0 10.0 2
  !!    l15
 assign (resid 14 and name c ) (resid 15 and name n ) 
        (resid 15 and name ca) (resid 15 and name c )   1.0  -62.0 10.0 2
  !!    d16
 assign (resid 15 and name c ) (resid 16 and name n ) 
        (resid 16 and name ca) (resid 16 and name c )   1.0  -64.0 10.0 2
  !!    a17
 assign (resid 16 and name c ) (resid 17 and name n ) 
        (resid 17 and name ca) (resid 17 and name c )   1.0  -76.0 10.0 2
  !!    a18
 assign (resid 17 and name c ) (resid 18 and name n ) 
        (resid 18 and name ca) (resid 18 and name c )   1.0  -67.0 10.0 2
  !!    g19
 assign (resid 18 and name c ) (resid 19 and name n ) 
        (resid 19 and name ca) (resid 19 and name c )   1.0  70.0 30.0 2
  !!    d20
 assign (resid 19 and name c ) (resid 20 and name n ) 
        (resid 20 and name ca) (resid 20 and name c )   1.0  -132.0 15.0 2
  !!    k21
 assign (resid 20 and name c ) (resid 21 and name n ) 
        (resid 21 and name ca) (resid 21 and name c )   1.0  -75.0 10.0 2
  !!    l22
 assign (resid 21 and name c ) (resid 22 and name n ) 
        (resid 22 and name ca) (resid 22 and name c )   1.0  -64.0 10.0 2
  !!    v23
 assign (resid 22 and name c ) (resid 23 and name n ) 
        (resid 23 and name ca) (resid 23 and name c )   1.0  -138.0 20.0 2
  !!    v24
 assign (resid 23 and name c ) (resid 24 and name n ) 
        (resid 24 and name ca) (resid 24 and name c )   1.0  -103.0 10.0 2
  !!    v25
 assign (resid 24 and name c ) (resid 25 and name n ) 
        (resid 25 and name ca) (resid 25 and name c )   1.0  -107.0 10.0 2
  !!    d26
 assign (resid 25 and name c ) (resid 26 and name n ) 
        (resid 26 and name ca) (resid 26 and name c )   1.0  -105.0 10.0 2
  !!    f27
 assign (resid 26 and name c ) (resid 27 and name n ) 
        (resid 27 and name ca) (resid 27 and name c )   1.0  -95.0 30.0 2
  !!    s28
 assign (resid 27 and name c ) (resid 28 and name n ) 
        (resid 28 and name ca) (resid 28 and name c )  1.0 -82.0 30.0 2
  !!    a29
 assign (resid 28 and name c ) (resid 29 and name n ) 
        (resid 29 and name ca) (resid 29 and name c )  1.0 -110.0 30.0 2
  !!    t30
 assign (resid 29 and name c ) (resid 30 and name n ) 
        (resid 30 and name ca) (resid 30 and name c )  1.0 -65.0 10.0 2
  !!    w31
 assign (resid 30 and name c ) (resid 31 and name n ) 
        (resid 31 and name ca) (resid 31 and name c )  1.0 -89.0 10.0 2
  !!    c32
 assign (resid 31 and name c ) (resid 32 and name n ) 
        (resid 32 and name ca) (resid 32 and name c )  1.0 -101.0 15.0 2
  !!    g33
 assign (resid 32 and name c ) (resid 33 and name n ) 
        (resid 33 and name ca) (resid 33 and name c )  1.0 -70.0 20.0 2
  !!    p34
 assign (resid 33 and name c ) (resid 34 and name n ) 
        (resid 34 and name ca) (resid 34 and name c )  1.0 -50.0 20.0 2
  !!    a35
 assign (resid 34 and name c ) (resid 35 and name n ) 
        (resid 35 and name ca) (resid 35 and name c )  1.0 -79.0 10.0 2
  !!    k36
 assign (resid 35 and name c ) (resid 36 and name n ) 
        (resid 36 and name ca) (resid 36 and name c )  1.0 -56.0 10.0 2
  !!    m37
 assign (resid 36 and name c ) (resid 37 and name n ) 
        (resid 37 and name ca) (resid 37 and name c )  1.0 -59.0 10.0 2
  !!    i38
 assign (resid 37 and name c ) (resid 38 and name n ) 
        (resid 38 and name ca) (resid 38 and name c )  1.0 -95.0 10.0 2
  !!    n39
 assign (resid 38 and name c ) (resid 39 and name n ) 
        (resid 39 and name ca) (resid 39 and name c )  1.0 -60.0 20.0 2
  !!    p40
 assign (resid 39 and name c ) (resid 40 and name n ) 
        (resid 40 and name ca) (resid 40 and name c )  1.0 -60.0 20.0 2
  !!    f41
 assign (resid 40 and name c ) (resid 41 and name n ) 
        (resid 41 and name ca) (resid 41 and name c )  1.0 -100.0 30.0 2
  !!    f42
 assign (resid 41 and name c ) (resid 42 and name n ) 
        (resid 42 and name ca) (resid 42 and name c )  1.0 -50.0 10.0 2
  !!    h43
 assign (resid 42 and name c ) (resid 43 and name n ) 
        (resid 43 and name ca) (resid 43 and name c )  1.0 -66.0 10.0 2
  !!    s44
 assign (resid 43 and name c ) (resid 44 and name n ) 
        (resid 44 and name ca) (resid 44 and name c )  1.0 -60.0 10.0 2
  !!    l45
 assign (resid 44 and name c ) (resid 45 and name n ) 
        (resid 45 and name ca) (resid 45 and name c )  1.0 -52.0 10.0 2
  !!    s46
 assign (resid 45 and name c ) (resid 46 and name n ) 
        (resid 46 and name ca) (resid 46 and name c )  1.0 -55.0 10.0 2
  !!    e47
 assign (resid 46 and name c ) (resid 47 and name n ) 
        (resid 47 and name ca) (resid 47 and name c )  1.0 -94.0 10.0 2
  !!    k48
 assign (resid 47 and name c ) (resid 48 and name n ) 
        (resid 48 and name ca) (resid 48 and name c )   1.0  -89.0 10.0 2
  !!    y49
 assign (resid 48 and name c ) (resid 49 and name n ) 
        (resid 49 and name ca) (resid 49 and name c )   1.0  -120.0 25.0 2
  !!    s50
 assign (resid 49 and name c ) (resid 50 and name n ) 
        (resid 50 and name ca) (resid 50 and name c )   1.0  -69.0 10.0 2
  !!    n51
 assign (resid 50 and name c ) (resid 51 and name n ) 
        (resid 51 and name ca) (resid 51 and name c )   1.0  -101.0 15.0 2
  !!    v52
 assign (resid 51 and name c ) (resid 52 and name n ) 
        (resid 52 and name ca) (resid 52 and name c )   1.0  -120.0 15.0 2
  !!    i53
 assign (resid 52 and name c ) (resid 53 and name n ) 
        (resid 53 and name ca) (resid 53 and name c )   1.0  -106.0 15.0 2
  !!    f54
 assign (resid 53 and name c ) (resid 54 and name n ) 
        (resid 54 and name ca) (resid 54 and name c )   1.0  -120.0 15.0 2
  !!    l55
 assign (resid 54 and name c ) (resid 55 and name n ) 
        (resid 55 and name ca) (resid 55 and name c )   1.0  -120.0 15.0 2
  !!    e56
 assign (resid 55 and name c ) (resid 56 and name n ) 
        (resid 56 and name ca) (resid 56 and name c )   1.0  -145.0 10.0 2
  !!    v57
 assign (resid 56 and name c ) (resid 57 and name n ) 
        (resid 57 and name ca) (resid 57 and name c )   1.0  -140.0 20.0 2
  !!    d58
 assign (resid 57 and name c ) (resid 58 and name n ) 
        (resid 58 and name ca) (resid 58 and name c )   1.0  -95.0 10.0 2
  !!    v59
 assign (resid 58 and name c ) (resid 59 and name n ) 
        (resid 59 and name ca) (resid 59 and name c )   1.0  -61.0 10.0 2
  !!    d60
 assign (resid 59 and name c ) (resid 60 and name n ) 
        (resid 60 and name ca) (resid 60 and name c )   1.0  -105.0 15.0 2
  !!    d61
 assign (resid 60 and name c ) (resid 61 and name n ) 
        (resid 61 and name ca) (resid 61 and name c )   1.0  -100.0 15.0 2
  !!    a62
 assign (resid 61 and name c ) (resid 62 and name n ) 
        (resid 62 and name ca) (resid 62 and name c )   1.0  -105.0 20.0 2
  !!    q63
 assign (resid 62 and name c ) (resid 63 and name n ) 
        (resid 63 and name ca) (resid 63 and name c )   1.0  -56.0 10.0 2
  !!    d64
 assign (resid 63 and name c ) (resid 64 and name n ) 
        (resid 64 and name ca) (resid 64 and name c )   1.0 -72.0 10.0 2
  !!    v65
 assign (resid 64 and name c ) (resid 65 and name n ) 
        (resid 65 and name ca) (resid 65 and name c )   1.0  -75.0 10.0 2
  !!    a66
 assign (resid 65 and name c ) (resid 66 and name n ) 
        (resid 66 and name ca) (resid 66 and name c )   1.0 -61.0 10.0 2
  !!    e67
 assign (resid 66 and name c ) (resid 67 and name n ) 
        (resid 67 and name ca) (resid 67 and name c )   1.0 -65.0 10.0 2
  !!    e68
 assign (resid 67 and name c ) (resid 68 and name n ) 
        (resid 68 and name ca) (resid 68 and name c )   1.0 -63.0 10.0 2
  !!    a69
 assign (resid 68 and name c ) (resid 69 and name n ) 
        (resid 69 and name ca) (resid 69 and name c )   1.0  -88.0 10.0 2
  !!    e70
 assign (resid 69 and name c ) (resid 70 and name n ) 
        (resid 70 and name ca) (resid 70 and name c )   1.0 60.0 30.0 2
  !!    v71
 assign (resid 70 and name c ) (resid 71 and name n ) 
        (resid 71 and name ca) (resid 71 and name c )   1.0  -80.0 10.0 2
  !!    k72
 assign (resid 71 and name c ) (resid 72 and name n ) 
        (resid 72 and name ca) (resid 72 and name c )   1.0  -120.0 15.0 2
  !!    a73
 assign (resid 72 and name c ) (resid 73 and name n ) 
        (resid 73 and name ca) (resid 73 and name c )  1.0 -153.0 10.0 2
  !!    t74
 assign (resid 73 and name c ) (resid 74 and name n )
        (resid 74 and name ca) (resid 74 and name c )  1.0 -120.0 20.0 2
  !!    p75
 assign (resid 74 and name c ) (resid 75 and name n )
        (resid 75 and name ca) (resid 75 and name c )  1.0 -70.0 30.0 2
  !!    t76
 assign (resid 75 and name c ) (resid 76 and name n ) 
        (resid 76 and name ca) (resid 76 and name c )   1.0 -120.0 15.0 2
  !!    f77
 assign (resid 76 and name c ) (resid 77 and name n ) 
        (resid 77 and name ca) (resid 77 and name c )   1.0  -113.0 40.0 2
  !!    q78
 assign (resid 77 and name c ) (resid 78 and name n ) 
        (resid 78 and name ca) (resid 78 and name c )   1.0  -120.0 15.0 2
  !!    f79
 assign (resid 78 and name c ) (resid 79 and name n ) 
        (resid 79 and name ca) (resid 79 and name c )   1.0  -120.0 20.0 2
  !!    f80
 assign (resid 79 and name c ) (resid 80 and name n ) 
        (resid 80 and name ca) (resid 80 and name c )   1.0  -120.0 15.0 2
  !!    k81
 assign (resid 80 and name c ) (resid 81 and name n ) 
        (resid 81 and name ca) (resid 81 and name c )   1.0 -153.0 10.0 2
  !!    k82
 assign (resid 81 and name c ) (resid 82 and name n ) 
        (resid 82 and name ca) (resid 82 and name c )   1.0 60.0 15.0 2
  !!    g83
 assign (resid 82 and name c ) (resid 83 and name n ) 
        (resid 83 and name ca) (resid 83 and name c )   1.0 95.0 30.0 2
  !!    q84
 assign (resid 83 and name c ) (resid 84 and name n ) 
        (resid 84 and name ca) (resid 84 and name c )   1.0  -120.0 20.0 2
  !!    k85
 assign (resid 84 and name c ) (resid 85 and name n ) 
        (resid 85 and name ca) (resid 85 and name c )   1.0  -90.0 10.0 2
  !!    v86
 assign (resid 85 and name c ) (resid 86 and name n ) 
        (resid 86 and name ca) (resid 86 and name c )   1.0  -120.0 15.0 2
  !!    g87
 assign (resid 86 and name c ) (resid 87 and name n )
        (resid 87 and name ca) (resid 87 and name c )   1.0 180.0 40.0 2
  !!    e88
 assign (resid 87 and name c ) (resid 88 and name n ) 
        (resid 88 and name ca) (resid 88 and name c )   1.0 -165.0 10.0 2
  !!    f89
 assign (resid 88 and name c ) (resid 89 and name n )
        (resid 89 and name ca) (resid 89 and name c )   1.0 -172.0 10.0 2
  !!    s90
 assign (resid 89 and name c ) (resid 90 and name n ) 
        (resid 90 and name ca) (resid 90 and name c )   1.0 -110.0 35.0 2
  !!    g91
 assign (resid 90 and name c ) (resid 91 and name n ) 
        (resid 91 and name ca) (resid 91 and name c )   1.0  120.0 50.0 2
  !!    a92
 assign (resid 91 and name c ) (resid 92 and name n ) 
        (resid 92 and name ca) (resid 92 and name c )   1.0  -60.0 30.0 2
  !!    n93
 assign (resid 92 and name c ) (resid 93 and name n ) 
        (resid 93 and name ca) (resid 93 and name c )   1.0 -140.0 15.0 2
  !!    k94
 assign (resid 93 and name c ) (resid 94 and name n ) 
        (resid 94 and name ca) (resid 94 and name c )   1.0 -64.0 10.0 2
  !!    e95
 assign (resid 94 and name c ) (resid 95 and name n ) 
        (resid 95 and name ca) (resid 95 and name c )   1.0 -59.0 15.0 2
  !!    k96
 assign (resid 95 and name c ) (resid 96 and name n ) 
        (resid 96 and name ca) (resid 96 and name c )   1.0  -65.0 15.0 2
  !!    l97
 assign (resid 96 and name c ) (resid 97 and name n ) 
        (resid 97 and name ca) (resid 97 and name c )   1.0 -53.0 10.0 2
  !!    e98
 assign (resid 97 and name c ) (resid 98 and name n ) 
        (resid 98 and name ca) (resid 98 and name c )   1.0 -65.0 10.0 2
  !!    a99
 assign (resid 98 and name c ) (resid 99 and name n ) 
        (resid 99 and name ca) (resid 99 and name c )   1.0 -58.0 10.0 2
  !!    t100
 assign (resid 99 and name c ) (resid 100 and name n ) 
        (resid 100 and name ca) (resid 100 and name c )   1.0 -69.0 10.0 2
  !!    i101
 assign (resid 100 and name c ) (resid 101 and name n ) 
        (resid 101 and name ca) (resid 101 and name c )   1.0  -65.0 10.0 2
  !!    n102
 assign (resid 101 and name c ) (resid 102 and name n ) 
        (resid 102 and name ca) (resid 102 and name c )   1.0 -63.0 10.0 2
  !!    e103
 assign (resid 102 and name c ) (resid 103 and name n ) 
        (resid 103 and name ca) (resid 103 and name c )   1.0 -75.0 10.0 2
  !!    l104
 assign (resid 103 and name c ) (resid 104 and name n ) 
        (resid 104 and name ca) (resid 104 and name c )   1.0 -95.0 10.0 2
  !!    v105
 assign (resid 104 and name c ) (resid 105 and name n ) 
        (resid 105 and name ca) (resid 105 and name c )   1.0  -64.0 10.0 2

!remark psi angles constraints

  !!    m1
 assign (resid 1 and name n ) (resid 1 and name ca) 
        (resid 1 and name c ) (resid 2 and name n )   1.0  180.0 50.0 2
  !!    2
 assign (resid 2 and name n ) (resid 2 and name ca) 
        (resid 2 and name c ) (resid 3 and name n )   1.0  180.0 50.0 2
  !!    k3
 assign (resid 3 and name n ) (resid 3 and name ca) 
        (resid 3 and name c ) (resid 4 and name n )   1.0  120.0 50.0 2
  !!    k3
 assign (resid 3 and name n ) (resid 3 and name ca) 
        (resid 3 and name c ) (resid 4 and name n )   1.0  120.0 50.0 2
  !!    i5
 assign (resid 5 and name n ) (resid 5 and name ca) 
        (resid 5 and name c ) (resid 6 and name n )   1.0  115.0 90.0 2
  !!    e6
 assign (resid 6 and name n ) (resid 6 and name ca) 
        (resid 6 and name c ) (resid 7 and name n )   1.0  -10.0 75.0 2
  !!    s7
 assign (resid 7 and name n ) (resid 7 and name ca) 
        (resid 7 and name c ) (resid 8 and name n )   1.0  -165.0 90.0 2
  !!    k8
 assign (resid 8 and name n ) (resid 8 and name ca) 
        (resid 8 and name c ) (resid 9 and name n )   1.0  -50.0 50.0 2
  !!    t9
 assign (resid 9 and name n ) (resid 9 and name ca) 
        (resid 9 and name c ) (resid 10 and name n )   1.0  -45.0 50.0 2
  !!    a14
 assign (resid 14 and name n ) (resid 14 and name ca) 
        (resid 14 and name c ) (resid 15 and name n )   1.0  0.0 105.0 2
  !!    l15
 assign (resid 15 and name n ) (resid 15 and name ca) 
        (resid 15 and name c ) (resid 16 and name n )   1.0  -30.0 105.0 2
  !!    a17
 assign (resid 17 and name n ) (resid 17 and name ca) 
        (resid 17 and name c ) (resid 18 and name n )   1.0  5.0 60.0 2
  !!    a18
 assign (resid 18 and name n ) (resid 18 and name ca) 
        (resid 18 and name c ) (resid 19 and name n )   1.0  0.0 85.0 2
  !!    g19
 assign (resid 19 and name n ) (resid 19 and name ca) 
        (resid 19 and name c ) (resid 20 and name n )   1.0  -85.0 90.0 2
  !!    d20
 assign (resid 20 and name n ) (resid 20 and name ca) 
        (resid 20 and name c ) (resid 21 and name n )   1.0  0.0 85.0 2
  !!    k21
 assign (resid 21 and name n ) (resid 21 and name ca) 
        (resid 21 and name c ) (resid 22 and name n )   1.0  110.0 85.0 2
  !!    l22
 assign (resid 22 and name n ) (resid 22 and name ca) 
        (resid 22 and name c ) (resid 23 and name n )   1.0  110.0 85.0 2
  !!    v24
 assign (resid 24 and name n ) (resid 24 and name ca) 
        (resid 24 and name c ) (resid 25 and name n )   1.0  115.0 90.0 2
  !!    d26
 assign (resid 26 and name n ) (resid 26 and name ca) 
        (resid 26 and name c ) (resid 27 and name n )   1.0  100.0 155.0 2
  !!    f27
 assign (resid 27 and name n ) (resid 27 and name ca) 
        (resid 27 and name c ) (resid 28 and name n )   1.0  110.0 135.0 2
  !!    s28
 assign (resid 28 and name n ) (resid 28 and name ca) 
        (resid 28 and name c ) (resid 29 and name n )  1.0 180.0 50.0 2
  !!    g33
 assign (resid 33 and name n ) (resid 33 and name ca) 
        (resid 33 and name c ) (resid 34 and name n )  1.0 -85.0 90.0 2
  !!    p34
 assign (resid 34 and name n ) (resid 34 and name ca) 
        (resid 34 and name c ) (resid 35 and name n )  1.0 -5.0 75.0 2
  !!    a35
 assign (resid 35 and name n ) (resid 35 and name ca) 
        (resid 35 and name c ) (resid 36 and name n )  1.0 -5.0 60.0 2
  !!    k36
 assign (resid 36 and name n ) (resid 36 and name ca) 
        (resid 36 and name c ) (resid 37 and name n )  1.0 -40.0 50.0 2
  !!    m37
 assign (resid 37 and name n ) (resid 37 and name ca) 
        (resid 37 and name c ) (resid 38 and name n )  1.0 85.0 170.0 2
  !!    i38
 assign (resid 38 and name n ) (resid 38 and name ca) 
        (resid 38 and name c ) (resid 39 and name n )  1.0 65.0 130.0 2
  !!    n39
 assign (resid 39 and name n ) (resid 39 and name ca) 
        (resid 39 and name c ) (resid 40 and name n )  1.0 -35.0 50.0 2
  !!    p40
 assign (resid 40 and name n ) (resid 40 and name ca) 
        (resid 40 and name c ) (resid 41 and name n )  1.0 -40.0 50.0 2
  !!    f41
 assign (resid 41 and name n ) (resid 41 and name ca) 
        (resid 41 and name c ) (resid 42 and name n )  1.0 -50.0 50.0 2
  !!    f42
 assign (resid 42 and name n ) (resid 42 and name ca) 
        (resid 42 and name c ) (resid 43 and name n )  1.0 -50.0 50.0 2
  !!    h43
 assign (resid 43 and name n ) (resid 43 and name ca) 
        (resid 43 and name c ) (resid 44 and name n )  1.0 -50.0 50.0 2
  !!    s44
 assign (resid 44 and name n ) (resid 44 and name ca) 
        (resid 44 and name c ) (resid 45 and name n )  1.0 85.0 170.0 2
  !!    l45
 assign (resid 45 and name n ) (resid 45 and name ca) 
        (resid 45 and name c ) (resid 46 and name n )  1.0 -30.0 50.0 2
  !!    s46
 assign (resid 46 and name n ) (resid 46 and name ca) 
        (resid 46 and name c ) (resid 47 and name n )  1.0 -45.0 50.0 2
  !!    e47
 assign (resid 47 and name n ) (resid 47 and name ca) 
        (resid 47 and name c ) (resid 48 and name n )   1.0 -15.0 90.0 2
  !!    k48
 assign (resid 48 and name n ) (resid 48 and name ca) 
        (resid 48 and name c ) (resid 49 and name n )   1.0  -25.0 70.0 2
  !!    v52
 assign (resid 52 and name n ) (resid 52 and name ca) 
        (resid 52 and name c ) (resid 53 and name n )   1.0  140.0 115.0 2
  !!    i53
 assign (resid 53 and name n ) (resid 53 and name ca) 
        (resid 53 and name c ) (resid 54 and name n )   1.0  115.0 90.0 2
  !!    f54
 assign (resid 54 and name n ) (resid 54 and name ca) 
        (resid 54 and name c ) (resid 55 and name n )   1.0  115.0 90.0 2
  !!    l55
 assign (resid 55 and name n ) (resid 55 and name ca) 
        (resid 55 and name c ) (resid 56 and name n )   1.0  110.0 135.0 2
  !!    v57
 assign (resid 57 and name n ) (resid 57 and name ca) 
        (resid 57 and name c ) (resid 58 and name n )   1.0  115.0 90.0 2
  !!    d58 
 assign (resid 58 and name n ) (resid 58 and name ca) 
        (resid 58 and name c ) (resid 59 and name n )   1.0  85.0 90.0 2
  !!    v59
 assign (resid 59 and name n ) (resid 59 and name ca) 
        (resid 59 and name c ) (resid 60 and name n )   1.0  85.0 160.0 2
  !!    d60
 assign (resid 60 and name n ) (resid 60 and name ca) 
        (resid 60 and name c ) (resid 61 and name n )   1.0  -50.0 50.0 2
  !!    d61
 assign (resid 61 and name n ) (resid 61 and name ca) 
        (resid 61 and name c ) (resid 62 and name n )   1.0  0.0 85.0 2
  !!    a62
 assign (resid 62 and name n ) (resid 62 and name ca) 
        (resid 62 and name c ) (resid 63 and name n )   1.0  110.0 135.0 2
  !!    q63
 assign (resid 63 and name n ) (resid 63 and name ca) 
        (resid 63 and name c ) (resid 64 and name n )   1.0  25.0 60.0 2
  !!    d64
 assign (resid 64 and name n ) (resid 64 and name ca) 
        (resid 64 and name c ) (resid 65 and name n )   1.0  -40.0 50.0 2
  !!    66
 assign (resid 66 and name n ) (resid 66 and name ca) 
        (resid 66 and name c ) (resid 67 and name n )   1.0  -40.0 50.0 2
  !!    67
 assign (resid 67 and name n ) (resid 67 and name ca) 
        (resid 67 and name c ) (resid 68 and name n )   1.0  -60.0 50.0 2
  !!    e68
 assign (resid 68 and name n ) (resid 68 and name ca) 
        (resid 68 and name c ) (resid 69 and name n )   1.0  0.0 50.0 2
  !!    a69
 assign (resid 69 and name n ) (resid 69 and name ca) 
        (resid 69 and name c ) (resid 70 and name n )   1.0  0.0 50.0 2
  !!    e70
 assign (resid 70 and name n ) (resid 70 and name ca) 
        (resid 70 and name c ) (resid 71 and name n )   1.0  50.0 50.0 2
  !!    v71
 assign (resid 71 and name n ) (resid 71 and name ca) 
        (resid 71 and name c ) (resid 72 and name n )   1.0  115.0 50.0 2
  !!    k72
 assign (resid 72 and name n ) (resid 72 and name ca) 
        (resid 72 and name c ) (resid 73 and name n )   1.0  -20.0 65.0 2
  !!    t76
 assign (resid 76 and name n ) (resid 76 and name ca) 
        (resid 76 and name c ) (resid 77 and name n )   1.0  140.0 115.0 2
  !!    f77
 assign (resid 77 and name n ) (resid 77 and name ca) 
        (resid 77 and name c ) (resid 78 and name n )   1.0  120.0 75.0 2
  !!    q78
 assign (resid 78 and name n ) (resid 78 and name ca) 
        (resid 78 and name c ) (resid 79 and name n )   1.0  120.0 75.0 2
  !!    f79
 assign (resid 79 and name n ) (resid 79 and name ca) 
        (resid 79 and name c ) (resid 80 and name n )   1.0  130.0 75.0 2
  !!    f80
 assign (resid 80 and name n ) (resid 80 and name ca) 
        (resid 80 and name c ) (resid 81 and name n )   1.0  125.0 80.0 2
  !!    k81
 assign (resid 81 and name n ) (resid 81 and name ca) 
        (resid 81 and name c ) (resid 82 and name n )   1.0  135.0 120.0 2
  !!    k85
 assign (resid 85 and name n ) (resid 85 and name ca) 
        (resid 85 and name c ) (resid 86 and name n )   1.0  110.0 85.0 2
  !!    v86
 assign (resid 86 and name n ) (resid 86 and name ca) 
        (resid 86 and name c ) (resid 87 and name n )   1.0  -15.0 90.0 2
  !!    g87
 assign (resid 87 and name n ) (resid 87 and name ca) 
        (resid 87 and name c ) (resid 88 and name n )   1.0  150.0 50.0 2
  !!    e88
 assign (resid 88 and name n ) (resid 88 and name ca) 
        (resid 88 and name c ) (resid 89 and name n )   1.0  -175.0 60.0 2
  !!    f89
 assign (resid 89 and name n ) (resid 89 and name ca) 
        (resid 89 and name c ) (resid 90 and name n )   1.0  110.0 135.0 2
  !!    s90
 assign (resid 90 and name n ) (resid 90 and name ca) 
        (resid 90 and name c ) (resid 91 and name n )   1.0  165.0 50.0 2
  !!    g91
 assign (resid 91 and name n ) (resid 91 and name ca) 
        (resid 91 and name c ) (resid 92 and name n )   1.0  95.0 90.0 2
  !!    a92
 assign (resid 92 and name n ) (resid 92 and name ca) 
        (resid 92 and name c ) (resid 93 and name n )   1.0  110.0 85.0 2
  !!    n93
 assign (resid 93 and name n ) (resid 93 and name ca) 
        (resid 93 and name c ) (resid 94 and name n )   1.0  80.0 50.0 2
  !!    k94
 assign (resid 94 and name n ) (resid 94 and name ca) 
        (resid 94 and name c ) (resid 95 and name n )   1.0  -15.0 80.0 2
  !!    e95
 assign (resid 95 and name n ) (resid 95 and name ca) 
        (resid 95 and name c ) (resid 96 and name n )   1.0  0.0 85.0 2
  !!    k96
 assign (resid 96 and name n ) (resid 96 and name ca) 
        (resid 96 and name c ) (resid 97 and name n )   1.0  -25.0 70.0 2
  !!    e98
 assign (resid 98 and name n ) (resid 98 and name ca) 
        (resid 98 and name c ) (resid 99 and name n )   1.0  0.0 105.0 2
  !!    i101
 assign (resid 101 and name n ) (resid 101 and name ca) 
        (resid 101 and name c ) (resid 102 and name n )   1.0  -95.0 70.0 2


!remark chi angles constraints

  !!   v2
 assign (resid 2 and name n ) (resid 2 and name ca) 
        (resid 2 and name cb) (resid 2 and name cg1)   1.0   180.0 20.0 2
  !!   k3
 assign (resid 3 and name n ) (resid 3 and name ca) 
        (resid 3 and name cb) (resid 3 and name cg)  1.0 180.0 20.0 2
  !!   q4
 assign (resid 4 and name n ) (resid 4 and name ca) 
        (resid 4 and name cb) (resid 4 and name cg)  1.0 180.0 20.0 2 
  !!   i5
 assign (resid 5 and name n ) (resid 5 and name ca) 
        (resid 5 and name cb) (resid 5 and name cg1)   1.0   -60.0 20.0 2
  !!   e6
 assign (resid 6 and name n ) (resid 6 and name ca)
        (resid 6 and name cb) (resid 6 and name cg)   1.0   -60.0 20.0 2
  !!   s7
 assign (resid 7 and name n ) (resid 7 and name ca) 
        (resid 7 and name cb) (resid 7 and name og)   1.0   60.0 20.0 2
  !!   k8
 assign (resid 8 and name n ) (resid 8 and name ca) 
        (resid 8 and name cb) (resid 8 and name cg)   1.0   180.0 20.0 2
  !!   t9
 assign (resid 9 and name n ) (resid 9 and name ca) 
        (resid 9 and name cb) (resid 9 and name og1)   1.0   -60.0 20.0 2
  !!   f11
 assign (resid 11 and name n ) (resid 11 and name ca) 
        (resid 11 and name cb) (resid 11 and name cg)   1.0   180.0 20.0 2
  !!   e13
 assign (resid 13 and name n ) (resid 13 and name ca)
        (resid 13 and name cb) (resid 13 and name cg)   1.0   -60.0 20.0 2
  !!   l15
 assign (resid 15 and name n ) (resid 15 and name ca) 
        (resid 15 and name cb) (resid 15 and name cg)  1.0 -60.0 20.0 2
  !!   d16
 assign (resid 16 and name n ) (resid 16 and name ca) 
        (resid 16 and name cb) (resid 16 and name cg)  1.0 -180.0 20.0 2
  !!   d20
 assign (resid 20 and name n ) (resid 20 and name ca) 
        (resid 20 and name cb) (resid 20 and name cg)  1.0 -120.0 135.0 2
  !!   k21
 assign (resid 21 and name n ) (resid 21 and name ca) 
        (resid 21 and name cb) (resid 21 and name cg)  1.0 -60.0 20.0 2
  !!   v23
 assign (resid 23 and name n ) (resid 23 and name ca) 
        (resid 23 and name cb) (resid 23 and name cg1)   1.0   180.0 20.0 2
  !!   v24
 assign (resid 24 and name n ) (resid 24 and name ca) 
        (resid 24 and name cb) (resid 24 and name cg1)   1.0   180.0 20.0 2
  !!   v25
 assign (resid 25 and name n ) (resid 25 and name ca) 
        (resid 25 and name cb) (resid 25 and name cg1)   1.0   180.0 20.0 2
  !!   d26
 assign (resid 26 and name n ) (resid 26 and name ca) 
        (resid 26 and name cb) (resid 26 and name cg)  1.0 180.0 20.0 2
  !!   f27
 assign (resid 27 and name n ) (resid 27 and name ca) 
        (resid 27 and name cb) (resid 27 and name cg)  1.0 -60.0 20.0 2
  !!   s28
 assign (resid 28 and name n ) (resid 28 and name ca)
        (resid 28 and name cb) (resid 28 and name og)  1.0 -60.0 20.0 2
  !!   t30
 assign (resid 30 and name n ) (resid 30 and name ca) 
        (resid 30 and name cb) (resid 30 and name og1)  1.0 180.0 20.0 2
  !!   w31
 assign (resid 31 and name n ) (resid 31 and name ca) 
        (resid 31 and name cb) (resid 31 and name cg)  1.0 60.0 20.0 2
  !!   c32
 assign (resid 32 and name n ) (resid 32 and name ca) 
        (resid 32 and name cb) (resid 32 and name sg)  1.0 180.0 30.0 2
  !!   p34
 assign (resid 34 and name n ) (resid 34 and name ca) 
        (resid 34 and name cb) (resid 34 and name cg)  1.0 0.0 20.0 2
   !!   k36
 assign (resid 36 and name n ) (resid 36 and name ca) 
        (resid 36 and name cb) (resid 36 and name cg)  1.0 180.0 20.0 2
  !!   i38
 assign (resid 38 and name n ) (resid 38 and name ca) 
        (resid 38 and name cb) (resid 38 and name cg1)  1.0 -60.0 20.0 2
  !!   k39
 assign (resid 39 and name n ) (resid 39 and name ca)
        (resid 39 and name cb) (resid 39 and name cg)  1.0 60.0 20.0 2
  !!   p40
 assign (resid 40 and name n ) (resid 40 and name ca) 
        (resid 40 and name cb) (resid 40 and name cg)  1.0 0.0 20.0 2
  !!   f41
 assign (resid 41 and name n ) (resid 41 and name ca) 
        (resid 41 and name cb) (resid 41 and name cg)  1.0 -60.0 20.0 2
  !!   f42
 assign (resid 42 and name n ) (resid 42 and name ca) 
        (resid 42 and name cb) (resid 42 and name cg)  1.0 180.0 20.0 2
  !!   h43
 assign (resid 43 and name n ) (resid 43 and name ca) 
        (resid 43 and name cb) (resid 43 and name cg)  1.0 180.0 25.0 2
  !!   l45
 assign (resid 45 and name n ) (resid 45 and name ca) 
        (resid 45 and name cb) (resid 45 and name cg)  1.0 -60.0 20.0 2
  !!   s46
 assign (resid 46 and name n ) (resid 46 and name ca) 
        (resid 46 and name cb) (resid 46 and name og)  1.0 -60.0 20.0 2
  !!   e47
 assign (resid 47 and name n ) (resid 47 and name ca) 
        (resid 47 and name cb) (resid 47 and name cg)  1.0 -60.0 20.0 2
  !!   k48
 assign (resid 48 and name n ) (resid 48 and name ca) 
        (resid 48 and name cb) (resid 48 and name cg)  1.0 180.0 20.0 2
  !!   y49
 assign (resid 49 and name n ) (resid 49 and name ca) 
        (resid 49 and name cb) (resid 49 and name cg)  1.0 -60.0 20.0 2
  !!   s50
 assign (resid 50 and name n ) (resid 50 and name ca) 
        (resid 50 and name cb) (resid 50 and name og)  1.0 60.0 20.0 2
  !!   n51
 assign (resid 51 and name n ) (resid 51 and name ca) 
        (resid 51 and name cb) (resid 51 and name cg)  1.0 -170.0 25.0 2
  !!   v52
 assign (resid 52 and name n ) (resid 52 and name ca) 
        (resid 52 and name cb) (resid 52 and name cg1)  1.0 180.0 20.0 2
  !!   i53
 assign (resid 53 and name n ) (resid 53 and name ca) 
        (resid 53 and name cb) (resid 53 and name cg1)  1.0 -60.0 20.0 2
  !!   f54
 assign (resid 54 and name n ) (resid 54 and name ca) 
        (resid 54 and name cb) (resid 54 and name cg)  1.0 -60.0 20.0 2
  !!   l55
 assign (resid 55 and name n ) (resid 55 and name ca) 
        (resid 55 and name cb) (resid 55 and name cg)  1.0 -60.0 20.0 2
  !!   v57
 assign (resid 57 and name n ) (resid 57 and name ca) 
        (resid 57 and name cb) (resid 57 and name cg1)  1.0 180.0 20.0 2 
  !!   d58
 assign (resid 58 and name n ) (resid 58 and name ca) 
        (resid 58 and name cb) (resid 58 and name cg)  1.0 180.0 20.0 2
  !!   v59
 assign (resid 59 and name n ) (resid 59 and name ca) 
        (resid 59 and name cb) (resid 59 and name cg1)  1.0 -60.0 20.0 2
  !!   d60
 assign (resid 60 and name n ) (resid 60 and name ca) 
        (resid 60 and name cb) (resid 60 and name cg)  1.0 -60.0 20.0 2
  !!   d61
 assign (resid 61 and name n ) (resid 61 and name ca) 
        (resid 61 and name cb) (resid 61 and name cg)  1.0 180.0 20.0 2
  !!   d64
 assign (resid 64 and name n ) (resid 64 and name ca) 
        (resid 64 and name cb) (resid 64 and name cg)  1.0 60.0 20.0 2
  !!   v65
 assign (resid 65 and name n ) (resid 65 and name ca) 
        (resid 65 and name cb) (resid 65 and name cg1)  1.0 180.0 20.0 2
  !!   e68
 assign (resid 68 and name n ) (resid 68 and name ca) 
        (resid 68 and name cb) (resid 68 and name cg)  1.0 180.0 20.0 2
  !!   v71
 assign (resid 71 and name n ) (resid 71 and name ca) 
        (resid 71 and name cb) (resid 71 and name cg1)  1.0 180.0 20.0 2
  !!   k72
 assign (resid 72 and name n ) (resid 72 and name ca) 
        (resid 72 and name cb) (resid 72 and name cg)  1.0 -60.0 20.0 2
  !!   t74
 assign (resid 74 and name n ) (resid 74 and name ca) 
        (resid 74 and name cb) (resid 74 and name og1)  1.0 60.0 20.0 2
  !!   p75
 assign (resid 75 and name n ) (resid 75 and name ca) 
        (resid 75 and name cb) (resid 75 and name cg)  1.0 0.0 25.0 2
  !!   t76
 assign (resid 76 and name n ) (resid 76 and name ca) 
        (resid 76 and name cb) (resid 76 and name og1)  1.0 -60.0 20.0 2
  !!   f77
 assign (resid 77 and name n ) (resid 77 and name ca) 
        (resid 77 and name cb) (resid 77 and name cg)  1.0 -60.0 20.0 2
  !!   n78
 assign (resid 78 and name n ) (resid 78 and name ca)
        (resid 78 and name cb) (resid 78 and name cg)  1.0 -60.0 20.0 2
  !!   f79
 assign (resid 79 and name n ) (resid 79 and name ca) 
        (resid 79 and name cb) (resid 79 and name cg)  1.0 -60.0 20.0 2
  !!   f80
 assign (resid 80 and name n ) (resid 80 and name ca) 
        (resid 80 and name cb) (resid 80 and name cg)  1.0 -60.0 20.0 2
  !!   k81
 assign (resid 81 and name n ) (resid 81 and name ca) 
        (resid 81 and name cb) (resid 81 and name cg)  1.0 180.0 20.0 2
  !!   k82
 assign (resid 82 and name n ) (resid 82 and name ca)
        (resid 82 and name cb) (resid 82 and name cg)  1.0 -60.0 20.0 2
  !!   n84
 assign (resid 84 and name n ) (resid 84 and name ca)
        (resid 84 and name cb) (resid 84 and name cg)  1.0 -60.0 20.0 2
  !!   k85
 assign (resid 85 and name n ) (resid 85 and name ca) 
        (resid 85 and name cb) (resid 85 and name cg)  1.0 180.0 20.0 2
  !!   v86
 assign (resid 86 and name n ) (resid 86 and name ca) 
        (resid 86 and name cb) (resid 86 and name cg1)  1.0 -60.0 20.0 2
  !!   f89
 assign (resid 89 and name n ) (resid 89 and name ca) 
        (resid 89 and name cb) (resid 89 and name cg)  1.0 60.0 20.0 2
  !!   s90
 assign (resid 90 and name n ) (resid 90 and name ca) 
        (resid 90 and name cb) (resid 90 and name og)  1.0 60.0 20.0 2
  !!   n93
 assign (resid 93 and name n ) (resid 93 and name ca) 
        (resid 93 and name cb) (resid 93 and name cg)  1.0 180.0 20.0 2
  !!  k94
 assign (resid 94 and name n ) (resid 94 and name ca)
        (resid 94 and name cb) (resid 94 and name cg)  1.0 60.0 20.0 2
  !!  e95
 assign (resid 95 and name n ) (resid 95 and name ca)
        (resid 95 and name cb) (resid 95 and name cg)   1.0 -60.0 20.0 2
  !!  k96
 assign (resid 96 and name n ) (resid 96 and name ca) 
        (resid 96 and name cb) (resid 96 and name cg)  1.0 180.0 20.0 2
  !!  l97
 assign (resid 97 and name n ) (resid 97 and name ca) 
        (resid 97 and name cb) (resid 97 and name cg)  1.0 -60.0 20.0 2
  !!  e98
 assign (resid 98 and name n ) (resid 98 and name ca) 
        (resid 98 and name cb) (resid 98 and name cg)  1.0 180.0 40.0 2
  !!  t100
 assign (resid 100 and name n ) (resid 100 and name ca) 
        (resid 100 and name cb) (resid 100 and name og1)  1.0 -60.0 20.0 2
  !!  i101 
 assign (resid 101 and name n ) (resid 101 and name ca) 
        (resid 101 and name cb) (resid 101 and name cg1)  1.0 -60.0 20.0 2
  !!  n102
 assign (resid 102 and name n ) (resid 102 and name ca) 
        (resid 102 and name cb) (resid 102 and name cg)  1.0 180.0 20.0 2
  !!  e103
 assign (resid 103 and name n ) (resid 103 and name ca) 
        (resid 103 and name cb) (resid 103 and name cg)  1.0 180.0 20.0 2
  !!  l104
 assign (resid 104 and name n ) (resid 104 and name ca) 
        (resid 104 and name cb) (resid 104 and name cg)   1.0 -60.0 20.0 2
  !!  v105
 assign (resid 105 and name n ) (resid 105 and name ca) 
        (resid 105 and name cb) (resid 105 and name cg1)  1.0 60.0 60.0 2

!remark chi2 angles constraints
!!   q4
 assign (resid 4 and name ca) (resid 4 and name cb)
        (resid 4 and name cg) (resid 4 and name cd)   1.0   180.0 20.0 2
!!   i5
 assign (resid 5 and name ca) (resid 5 and name cb)
        (resid 5 and name cg1) (resid 5 and name cd1)   1.0   -60.0 20.0 2
!!   k8
 assign (resid 8 and name ca) (resid 8 and name cb)
        (resid 8 and name cg) (resid 8 and name cd)   1.0   180.0 20.0 2
!!   f11
 assign (resid 11 and name ca) (resid 11 and name cb)
        (resid 11 and name cg) (resid 11 and name cd1)   1.0   90.0 20.0 2
!!   l15
 assign (resid 15 and name ca) (resid 15 and name cb)
        (resid 15 and name cg) (resid 15 and name cd1)   1.0   180.0 20.0 2
!!   k21
 assign (resid 21 and name ca) (resid 21 and name cb)
        (resid 21 and name cg) (resid 21 and name cd)   1.0   180.0 20.0 2
!!   l22
 assign (resid 22 and name ca) (resid 22 and name cb)
        (resid 22 and name cg) (resid 22 and name cd1)   1.0   180.0 20.0 2
!!   f27
 assign (resid 27 and name ca) (resid 27 and name cb)
        (resid 27 and name cg) (resid 27 and name cd1)   1.0   -90.0 20.0 2
!!   w31
 assign (resid 31 and name ca) (resid 31 and name cb)
        (resid 31 and name cg) (resid 31 and name cd1)   1.0   -90.0 20.0 2
!!   k36
 assign (resid 36 and name ca) (resid 36 and name cb)
        (resid 36 and name cg) (resid 36 and name cd)   1.0   180.0 20.0 2
!!   i38
 assign (resid 38 and name ca) (resid 38 and name cb)
        (resid 38 and name cg1) (resid 38 and name cd1)   1.0   180.0 20.0 2
!!   k39
 assign (resid 39 and name ca) (resid 39 and name cb)
        (resid 39 and name cg) (resid 39 and name cd)   1.0   180.0 20.0 2
!!   f41
 assign (resid 41 and name ca) (resid 41 and name cb)
        (resid 41 and name cg) (resid 41 and name cd1)   1.0   -90.0 20.0 2
!!   f42
 assign (resid 42 and name ca) (resid 42 and name cb)
        (resid 42 and name cg) (resid 42 and name cd1)   1.0   90.0 20.0 2
!!   h43
 assign (resid 43 and name ca) (resid 43 and name cb)
        (resid 43 and name cg) (resid 43 and name cd2)   1.0   -60.0 20.0 2
!!   l45
 assign (resid 45 and name ca) (resid 45 and name cb)
        (resid 45 and name cg) (resid 45 and name cd1)   1.0   180.0 20.0 2
!!   y49
 assign (resid 49 and name ca) (resid 49 and name cb)
        (resid 49 and name cg) (resid 49 and name cd1)   1.0   90.0 20.0 2
!!   i53
 assign (resid 53 and name ca) (resid 53 and name cb)
        (resid 53 and name cg1) (resid 53 and name cd1)   1.0  -60.0 20.0 2
!!   f54
 assign (resid 54 and name ca) (resid 54 and name cb)
        (resid 54 and name cg) (resid 54 and name cd1)   1.0   90.0 20.0 2
!!   l55
 assign (resid 55 and name ca) (resid 55 and name cb)
        (resid 55 and name cg) (resid 55 and name cd1)   1.0   60.0 20.0 2
!!   f77
 assign (resid 77 and name ca) (resid 77 and name cb)
        (resid 77 and name cg) (resid 77 and name cd1)   1.0   -90.0 20.0 2
!!   q78
 assign (resid 78 and name ca) (resid 78 and name cb)
        (resid 78 and name cg) (resid 78 and name cd)   1.0   180.0 20.0 2
!!   f79
 assign (resid 79 and name ca) (resid 79 and name cb)
        (resid 79 and name cg) (resid 79 and name cd1)   1.0   -90.0 20.0 2
!!   f80
 assign (resid 80 and name ca) (resid 80 and name cb)
        (resid 80 and name cg) (resid 80 and name cd1)   1.0   -90.0 20.0 2
!!   k82
 assign (resid 82 and name ca) (resid 82 and name cb)
        (resid 82 and name cg) (resid 82 and name cd)   1.0   180.0 20.0 2
!!   k85
 assign (resid 85 and name ca) (resid 85 and name cb)
        (resid 85 and name cg) (resid 85 and name cd)   1.0   180.0 20.0 2
!!   f89
 assign (resid 89 and name ca) (resid 89 and name cb)
        (resid 89 and name cg) (resid 89 and name cd1)   1.0   90.0 20.0 2
!!   k96
 assign (resid 96 and name ca) (resid 96 and name cb)
        (resid 96 and name cg) (resid 96 and name cd)   1.0   180.0 20.0 2
!!   l97
 assign (resid 97 and name ca) (resid 97 and name cb)
        (resid 97 and name cg) (resid 97 and name cd1)   1.0   180.0 20.0 2
!!   i101
 assign (resid 101 and name ca) (resid 101 and name cb)
        (resid 101 and name cg1) (resid 101 and name cd1)   1.0   180.0 20.0 2
!!   l104
 assign (resid 104 and name ca) (resid 104 and name cb)
        (resid 104 and name cg) (resid 104 and name cd1)   1.0   180.0 20.0 2


!remark chi angles constraints

  !!   f108
 assign (resid 108 and name n ) (resid 108 and name ca) 
        (resid 108 and name cb) (resid 108 and name cg)  1.0 -60.0 20.0 2 
  !!   v111
 assign (resid 111 and name n ) (resid 111 and name ca) 
        (resid 111 and name cb) (resid 111 and name cg1)   1.0   180.0 20.0 2
  !!   c112
 assign (resid 112 and name n ) (resid 112 and name ca) 
        (resid 112 and name cb) (resid 112 and name sg)   1.0   -60.0 20.0 2
  !!   e113
 assign (resid 113 and name n ) (resid 113 and name ca) 
        (resid 113 and name cb) (resid 113 and name cg)   1.0   60.0 20.0 2
  !!   p115
 assign (resid 115 and name n ) (resid 115 and name ca)
        (resid 115 and name cb) (resid 115 and name cg)   1.0   0.0 25.0 2
  !!   h117
assign (resid 117 and name n ) (resid 117 and name ca) 
       (resid 117 and name cb) (resid 117 and name cg)  1.0 180.0 20.0 2

assign (resid 106 and name ca) (resid 106 and name cb)
       (resid 106 and name cg) (resid 106 and name cd1) 1.0 90.0 20.0 2

assign (resid 108 and name ca) (resid 108 and name cb)
       (resid 108 and name cg) (resid 108 and name cd1) 1.0 90.0 20.0 2

assign (resid 110 and name n) (resid 110 and name ca)
       (resid 110 and name cb) (resid 110 and name cg) 1.0 60.0 20.0 2

assign (resid 110 and name ca) (resid 110 and name cb)
       (resid 110 and name cg) (resid 110 and name cd1) 1.0 90.0 20.0 2





!artificial pep restraints

!phi

assign (resid  106  and name c ) (resid  107  and name n )
        (resid 107  and name ca) (resid  107  and name c )   1.0  -145.0 30.0 2

assign (resid  107  and name c ) (resid  108  and name n )
        (resid 108  and name ca) (resid  108  and name c )   1.0  -130.0 30.0 2

assign (resid  108  and name c ) (resid  109  and name n )
        (resid 109  and name ca) (resid  109  and name c )   1.0  -120.0 30.0 2

assign (resid  109  and name c ) (resid  110  and name n )
        (resid 110  and name ca) (resid  110  and name c )   1.0  -140.0 30.0 2

assign (resid  110  and name c ) (resid  111  and name n )
        (resid 111  and name ca) (resid  111  and name c )   1.0  -50.0 30.0 2

assign (resid  111  and name c ) (resid  112  and name n )
        (resid 112  and name ca) (resid  112  and name c )   1.0  -70.0 30.0 2

assign (resid  112  and name c ) (resid  113  and name n )
        (resid 113  and name ca) (resid  113  and name c )   1.0  -115.0 30.0 2

assign (resid  113  and name c ) (resid  114  and name n )
        (resid 114  and name ca) (resid  114  and name c )   1.0  -75.0 30.0 2

assign (resid  114  and name c ) (resid  115  and name n )
        (resid 115  and name ca) (resid  115  and name c )   1.0  -70.0 30.0 2

assign (resid  115  and name c ) (resid  116  and name n )
        (resid 116  and name ca) (resid  116  and name c )   1.0  -80.0 30.0 2


!psi


assign (resid 107 and name n ) (resid 107 and name ca)
        (resid 107 and name c ) (resid 108 and name n )   1.0  65.0 50.0 2

assign (resid 108 and name n ) (resid 108 and name ca)
        (resid 108 and name c ) (resid 109 and name n )   1.0  150.0 50.0 2

assign (resid 109 and name n ) (resid 109 and name ca)
        (resid 109 and name c ) (resid 110 and name n )   1.0  -130.0 50.0 2

assign (resid 110 and name n ) (resid 110 and name ca)
        (resid 110 and name c ) (resid 111 and name n )   1.0  -180.0 50.0 2

assign (resid 111 and name n ) (resid 111 and name ca)
        (resid 111 and name c ) (resid 112 and name n )   1.0  170.0 50.0 2

assign (resid 112 and name n ) (resid 112 and name ca)
        (resid 112 and name c ) (resid 113 and name n )   1.0  95.0 50.0 2

assign (resid 113 and name n ) (resid 113 and name ca)
        (resid 113 and name c ) (resid 114 and name n )   1.0  40.0 50.0 2

assign (resid 114 and name n ) (resid 114 and name ca)
        (resid 114 and name c ) (resid 115 and name n )   1.0  -140.0 50.0 2

assign (resid 115 and name n ) (resid 115 and name ca)
        (resid 115 and name c ) (resid 116 and name n )   1.0  30.0 50.0 2

assign (resid 116 and name n ) (resid 116 and name ca)
        (resid 116 and name c ) (resid 117 and name n )   1.0  -30.0 50.0 2

end


C. 3JHNa coupling constant restraints

!remark phi angle coupling constants

  !!    v2
! assign (resid  1  and name c ) (resid  2  and name n ) 
!       (resid  2  and name ca) (resid  2  and name c )   8.7 0.5 
  !!    k3
 assign (resid  2  and name c ) (resid  3  and name n ) 
        (resid  3  and name ca) (resid  3  and name c )   7.5 0.5 
  !!    q4
 assign (resid  3  and name c ) (resid  4  and name n ) 
        (resid  4  and name ca) (resid  4  and name c )   8.1 0.5 
  !!    i5
 assign (resid  4  and name c ) (resid  5  and name n )
        (resid  5  and name ca) (resid  5  and name c )   10.2 0.5
  !!    e6
 assign (resid  5  and name c ) (resid  6  and name n ) 
        (resid  6  and name ca) (resid  6  and name c )   9.2 0.5 
  !!    s7
 assign (resid  6  and name c ) (resid  7  and name n ) 
        (resid  7  and name ca) (resid  7  and name c )   8.1 0.5 
  !!    k8
 assign (resid  7  and name c ) (resid  8  and name n )
        (resid  8  and name ca) (resid  8  and name c )   3.0 0.5
  !!    t9
 assign (resid  8  and name c ) (resid  9  and name n ) 
        (resid  9  and name ca) (resid  9  and name c )   4.1 0.5 
  !!    a10
 assign (resid  9  and name c ) (resid  10  and name n )
        (resid  10  and name ca) (resid  10  and name c )   5.3 0.5
  !!    f11
 assign (resid 10 and name c ) (resid 11 and name n ) 
        (resid 11 and name ca) (resid 11 and name c )     3.9 0.5 
  !!    q12
 assign (resid 11 and name c ) (resid 12 and name n ) 
        (resid 12 and name ca) (resid 12 and name c )     4.0 0.5 
  !!    e13
 assign (resid 12 and name c ) (resid 13 and name n ) 
        (resid 13 and name ca) (resid 13 and name c )     3.7 0.5 
  !!    a14
 assign (resid 13 and name c ) (resid 14 and name n ) 
        (resid 14 and name ca) (resid 14 and name c )     4.2 0.5 
  !!    l15
 assign (resid 14 and name c ) (resid 15 and name n ) 
        (resid 15 and name ca) (resid 15 and name c )     4.4 0.5 
  !!    d16
 assign (resid 15 and name c ) (resid 16 and name n ) 
        (resid 16 and name ca) (resid 16 and name c )     4.6 0.5 
  !!    a17
 assign (resid 16 and name c ) (resid 17 and name n ) 
        (resid 17 and name ca) (resid 17 and name c )     6.4 0.5 
  !!    a18
 assign (resid 17 and name c ) (resid 18 and name n ) 
        (resid 18 and name ca) (resid 18 and name c )     4.8 0.5 
  !!    g19
  !!    d20
 assign (resid 19 and name c ) (resid 20 and name n ) 
        (resid 20 and name ca) (resid 20 and name c )     9.3 0.5 
  !!    k21
 assign (resid 20 and name c ) (resid 21 and name n ) 
        (resid 21 and name ca) (resid 21 and name c )     5.8 0.5 
  !!    l22
 assign (resid 21 and name c ) (resid 22 and name n ) 
        (resid 22 and name ca) (resid 22 and name c )     4.5 0.5 
  !!    v23
 assign (resid 22 and name c ) (resid 23 and name n )
        (resid 23 and name ca) (resid 23 and name c )     8.0 0.5
  !!    v24
 assign (resid 23 and name c ) (resid 24 and name n )
        (resid 24 and name ca) (resid 24 and name c )     9.2 0.5
  !!    v25
 assign (resid 24 and name c ) (resid 25 and name n )
        (resid 25 and name ca) (resid 25 and name c )     9.5 0.5
  !!    d26
 assign (resid 25 and name c ) (resid 26 and name n ) 
        (resid 26 and name ca) (resid 26 and name c )     9.9 0.5 
  !!    f27
 assign (resid 26 and name c ) (resid 27 and name n ) 
        (resid 27 and name ca) (resid 27 and name c )     8.5 0.5 
   !!    a29
 assign (resid 28 and name c ) (resid 29 and name n ) 
        (resid 29 and name ca) (resid 29 and name c )     7.5 0.5 
  !!    t30
 assign (resid 29 and name c ) (resid 30 and name n )
        (resid 30 and name ca) (resid 30 and name c )     4.7 0.5
  !!    w31
 assign (resid 30 and name c ) (resid 31 and name n )
        (resid 31 and name ca) (resid 31 and name c )     7.9 0.5
  !!    c32
 assign (resid 31 and name c ) (resid 32 and name n ) 
       (resid 32 and name ca) (resid 32 and name c )     9.1 0.5 
  !!    a35
 assign (resid 34 and name c ) (resid 35 and name n )
        (resid 35 and name ca) (resid 35 and name c )     6.6 0.5
  !!    k36
 assign (resid 35 and name c ) (resid 36 and name n )
        (resid 36 and name ca) (resid 36 and name c )     3.7 0.5
  !!    m37
 assign (resid 36 and name c ) (resid 37 and name n ) 
        (resid 37 and name ca) (resid 37 and name c )     3.9 0.5 
  !!    i38
 assign (resid 37 and name c ) (resid 38 and name n ) 
        (resid 38 and name ca) (resid 38 and name c )     8.5 0.5 
  !!    k39
 assign (resid 38 and name c ) (resid 39 and name n )
        (resid 39 and name ca) (resid 39 and name c )     4.0 0.5
   !!    f42
 assign (resid 41 and name c ) (resid 42 and name n ) 
        (resid 42 and name ca) (resid 42 and name c )     3.0 0.5 
  !!    h43
 assign (resid 42 and name c ) (resid 43 and name n ) 
        (resid 43 and name ca) (resid 43 and name c )     4.9 0.5 
  !!    s44
 assign (resid 43 and name c ) (resid 44 and name n ) 
        (resid 44 and name ca) (resid 44 and name c )     4.2 0.5 
  !!    l45
 assign (resid 44 and name c ) (resid 45 and name n ) 
        (resid 45 and name ca) (resid 45 and name c )     3.2 0.5 
  !!    s46
 assign (resid 45 and name c ) (resid 46 and name n ) 
        (resid 46 and name ca) (resid 46 and name c )     3.5 0.5 
  !!    e47
 assign (resid 46 and name c ) (resid 47 and name n ) 
        (resid 47 and name ca) (resid 47 and name c )     8.4 0.5 
  !!    k48
 assign (resid 47 and name c ) (resid 48 and name n ) 
        (resid 48 and name ca) (resid 48 and name c )     7.9 0.5 
  !!    y49
 assign (resid 48 and name c ) (resid 49 and name n ) 
        (resid 49 and name ca) (resid 49 and name c )     10.2 0.5 
  !!    s50
 assign (resid 49 and name c ) (resid 50 and name n ) 
        (resid 50 and name ca) (resid 50 and name c )     5.2 0.5 
  !!    n51
 assign (resid 50 and name c ) (resid 51 and name n ) 
        (resid 51 and name ca) (resid 51 and name c )     9.0 0.5 
  !!    v52
 assign (resid 51 and name c ) (resid 52 and name n ) 
        (resid 52 and name ca) (resid 52 and name c )     10.1 0.5 
  !!    i53
 assign (resid 52 and name c ) (resid 53 and name n ) 
        (resid 53 and name ca) (resid 53 and name c )     9.4 0.5 
  !!    f54
 assign (resid 53 and name c ) (resid 54 and name n )
        (resid 54 and name ca) (resid 54 and name c )     10.2 0.5
  !!    l55
 assign (resid 54 and name c ) (resid 55 and name n )
        (resid 55 and name ca) (resid 55 and name c )     10.4 0.5
  !!    e56
 assign (resid 55 and name c ) (resid 56 and name n ) 
        (resid 56 and name ca) (resid 56 and name c )     8.6 0.5 
  !!    v57
 assign (resid 56 and name c ) (resid 57 and name n ) 
        (resid 57 and name ca) (resid 57 and name c )     8.9 0.5 
  !!    d58
 assign (resid 57 and name c ) (resid 58 and name n )
        (resid 58 and name ca) (resid 58 and name c )     8.6 0.5
  !!    d60
 assign (resid 59 and name c ) (resid 60 and name n ) 
        (resid 60 and name ca) (resid 60 and name c )     9.4 0.5 
  !!    d61
 assign (resid 60 and name c ) (resid 61 and name n ) 
        (resid 61 and name ca) (resid 61 and name c )     9.0 0.5 
  !!    A62
 assign (resid 61 and name c ) (resid 62 and name n ) 
        (resid 62 and name ca) (resid 62 and name c )     9.4 0.5 
  !!    q63
 assign (resid 62 and name c ) (resid 63 and name n ) 
        (resid 63 and name ca) (resid 63 and name c )     3.6 0.5 
  !!    d64
 assign (resid 63 and name c ) (resid 64 and name n ) 
        (resid 64 and name ca) (resid 64 and name c )     5.7 0.5 
  !!    v65
 assign (resid 64 and name c ) (resid 65 and name n ) 
        (resid 65 and name ca) (resid 65 and name c )     6.0 0.5 
  !!    a66
 assign (resid 65 and name c ) (resid 66 and name n ) 
        (resid 66 and name ca) (resid 66 and name c )     4.4 0.5 
  !!    s67
 assign (resid 66 and name c ) (resid 67 and name n )
        (resid 67 and name ca) (resid 67 and name c )     4.7 0.5 
  !!    e68
 assign (resid 67 and name c ) (resid 68 and name n )
        (resid 68 and name ca) (resid 68 and name c )     4.5 0.5
  !!    a69
 assign (resid 68 and name c ) (resid 69 and name n ) 
        (resid 69 and name ca) (resid 69 and name c )     7.7 0.5 
  !!    v71
 assign (resid 70 and name c ) (resid 71 and name n ) 
        (resid 71 and name ca) (resid 71 and name c )     6.8 0.5 
  !!    k72
 assign (resid 71 and name c ) (resid 72 and name n ) 
        (resid 72 and name ca) (resid 72 and name c )     9.8 0.5 
  !!    a73
 assign (resid 72 and name c ) (resid 73 and name n ) 
        (resid 73 and name ca) (resid 73 and name c )    7.7 0.5 
  !!    t76
 assign (resid 75 and name c ) (resid 76 and name n )
        (resid 76 and name ca) (resid 76 and name c )     10.5 0.5
  !!    f77
 assign (resid 75 and name c ) (resid 76 and name n )
        (resid 76 and name ca) (resid 76 and name c )     10.0 0.5
  !!    q78
 assign (resid 77 and name c ) (resid 78 and name n )
        (resid 78 and name ca) (resid 78 and name c )     10.2 0.5
  !!    f79
 assign (resid 78 and name c ) (resid 79 and name n ) 
        (resid 79 and name ca) (resid 79 and name c )     10.2 0.5 
  !!    f80
 assign (resid 79 and name c ) (resid 80 and name n ) 
        (resid 80 and name ca) (resid 80 and name c )     10.1 0.5 
  !!    k81
 assign (resid 80 and name c ) (resid 81 and name n ) 
        (resid 81 and name ca) (resid 81 and name c )     7.7 0.5 
  !!    k82
 assign (resid 81 and name c ) (resid 82 and name n ) 
        (resid 82 and name ca) (resid 82 and name c )     6.8 0.5 
  !!    q84
 assign (resid 83 and name c ) (resid 84 and name n ) 
        (resid 84 and name ca) (resid 84 and name c )     10.5 0.5 
  !!    k85
 assign (resid 84 and name c ) (resid 85 and name n ) 
        (resid 85 and name ca) (resid 85 and name c )     8.0 0.5 
  !!    v86
 assign (resid 85 and name c ) (resid 86 and name n ) 
        (resid 86 and name ca) (resid 86 and name c )     10.4 0.5 
  !!    e88
 assign (resid 87 and name c ) (resid 88 and name n )
        (resid 88 and name ca) (resid 88 and name c )     5.1 0.5
  !!    f89
 assign (resid 88 and name c ) (resid 89 and name n )
        (resid 89 and name ca) (resid 89 and name c )     5.3 0.5 
  !!    s90
 assign (resid 89 and name c ) (resid 90 and name n ) 
        (resid 90 and name ca) (resid 90 and name c )    8.9 0.5 
  !!    n93
 assign (resid 92 and name c ) (resid 93 and name n ) 
        (resid 93 and name ca) (resid 93 and name c )     9.6 0.5 
  !!    k94
 assign (resid 93 and name c ) (resid 94 and name n )
        (resid 94 and name ca) (resid 94 and name c )     4.5 0.5 
  !!    e95
 assign (resid 94 and name c ) (resid 95 and name n ) 
        (resid 95 and name ca) (resid 95 and name c )     5.2 0.5 
  !!    k96
 assign (resid 95 and name c ) (resid 96 and name n ) 
        (resid 96 and name ca) (resid 96 and name c )     4.6 0.5 
  !!    l97
 assign (resid 96 and name c ) (resid 97 and name n ) 
        (resid 97 and name ca) (resid 97 and name c )     3.2 0.5 
  !!    e98
 assign (resid 97 and name c ) (resid 98 and name n ) 
        (resid 98 and name ca) (resid 98 and name c )     4.7 0.5 
  !!    a99
 assign (resid 98 and name c ) (resid 99 and name n ) 
        (resid 99 and name ca) (resid 99 and name c )     3.8 0.5 
  !!    t100
 assign (resid 99 and name c ) (resid 100 and name n ) 
        (resid 100 and name ca) (resid 100 and name c )    5.4 0.5 
  !!    i101
 assign (resid 100 and name c ) (resid 101 and name n )
        (resid 101 and name ca) (resid 101 and name c )    4.7 0.5
  !!    n102
 assign (resid 101 and name c ) (resid 102 and name n )
        (resid 102 and name ca) (resid 102 and name c )    4.5 0.5
  !!    e103
 assign (resid 102 and name c ) (resid 103 and name n ) 
        (resid 103 and name ca) (resid 103 and name c )    6.1 0.5 
  !!    l104
 assign (resid 103 and name c ) (resid 104 and name n ) 
        (resid 104 and name ca) (resid 104 and name c )    8.5 0.5 
  !!    v105
 assign (resid 104 and name c ) (resid 105 and name n ) 
        (resid 105 and name ca) (resid 105 and name c )     4.6 0.5 



D. 13Ca and 13Cb chemical shift restraints

!remark Ca and Cb shifts

  !!    v2
 assign (resid  1  and name c ) (resid  2  and name n ) 
        (resid  2  and name ca) (resid  2  and name c )
	(resid  3  and name n )  			  61.29 32.93 
  !!    k3
 assign (resid  2  and name c ) (resid  3  and name n ) 
        (resid  3  and name ca) (resid  3  and name c )  
	(resid  4  and name n ) 			  55.92 33.99 
  !!    q4
 assign (resid  3  and name c ) (resid  4  and name n ) 
        (resid  4  and name ca) (resid  4  and name c ) 
	(resid  5  and name n ) 			  54.99 29.17 
  !!    i5
 assign (resid  4  and name c ) (resid  5  and name n )
        (resid  5  and name ca) (resid  5  and name c )
	(resid  6  and name n )			          57.49 36.68
  !!    e6
 assign (resid  5  and name c ) (resid  6  and name n ) 
        (resid  6  and name ca) (resid  6  and name c )
	(resid  7  and name n )          		  55.46 30.48 
  !!    s7
 assign (resid  6  and name c ) (resid  7  and name n ) 
        (resid  7  and name ca) (resid  7  and name c )
	(resid  8  and name n )   			  56.74 66.97 
  !!    k8
 assign (resid  7  and name c ) (resid  8  and name n )
        (resid  8  and name ca) (resid  8  and name c )
        (resid  9  and name n )   			  60.28 32.16
  !!    t9
 assign (resid  8  and name c ) (resid  9  and name n ) 
        (resid  9  and name ca) (resid  9  and name c ) 
	(resid  10  and name n )  		          66.16 68.48 
  !!    a10
 assign (resid  9  and name c ) (resid  10  and name n )
        (resid 10  and name ca) (resid  10  and name c )
	(resid 11 and name n )   			  54.80 18.90
  !!    f11
 assign (resid 10 and name c ) (resid 11 and name n ) 
        (resid 11 and name ca) (resid 11 and name c ) 
	(resid 12 and name n )    			  60.44 39.01 
  !!    q12
 assign (resid 11 and name c ) (resid 12 and name n ) 
        (resid 12 and name ca) (resid 12 and name c )   
	(resid 13 and name n )  		          58.46 28.39 
  !!    e13
 assign (resid 12 and name c ) (resid 13 and name n ) 
        (resid 13 and name ca) (resid 13 and name c )
	(resid 14 and name n )     			  59.00 28.58 
  !!    a14
 assign (resid 13 and name c ) (resid 14 and name n ) 
        (resid 14 and name ca) (resid 14 and name c )
	(resid 15 and name n )     			  54.75 18.40 
  !!    l15
 assign (resid 14 and name c ) (resid 15 and name n ) 
        (resid 15 and name ca) (resid 15 and name c )
	(resid 16 and name n )     			  57.79 41.15 
  !!    d16
 assign (resid 15 and name c ) (resid 16 and name n ) 
        (resid 16 and name ca) (resid 16 and name c ) 
	(resid 17 and name n )    			  56.53 39.74 
  !!    a17
 assign (resid 16 and name c ) (resid 17 and name n ) 
        (resid 17 and name ca) (resid 17 and name c ) 
	(resid 18 and name n )    			  53.32 18.52 
  !!    a18
 assign (resid 17 and name c ) (resid 18 and name n ) 
        (resid 18 and name ca) (resid 18 and name c )
	(resid 19 and name n )     			  53.53 20.60 
  !!    g19
assign  (resid 18 and name c ) (resid 19 and name n )
        (resid 19 and name ca) (resid 19 and name c )
        (resid 20 and name n )     			  47.26 0.00
  !!    d20
 assign (resid 19 and name c ) (resid 20 and name n ) 
        (resid 20 and name ca) (resid 20 and name c )
	(resid 21 and name n )     			  53.88 40.50 
  !!    k21
 assign (resid 20 and name c ) (resid 21 and name n ) 
        (resid 21 and name ca) (resid 21 and name c )
	(resid 22 and name n )     			  57.31 33.54 
  !!    l22
 assign (resid 21 and name c ) (resid 22 and name n ) 
        (resid 22 and name ca) (resid 22 and name c )
	(resid 23 and name n )     		          55.77 42.93 
  !!    v23
 assign (resid 22 and name c ) (resid 23 and name n )
        (resid 23 and name ca) (resid 23 and name c )
	(resid 24 and name n ) 		          	  60.08 34.50
  !!    v24
 assign (resid 23 and name c ) (resid 24 and name n )
        (resid 24 and name ca) (resid 24 and name c )
	(resid 25 and name n )   			  60.01 33.65
  !!    v25
 assign (resid 24 and name c ) (resid 25 and name n )
        (resid 25 and name ca) (resid 25 and name c )
	(resid 26 and name n )   			  60.10 34.38
  !!    d26
 assign (resid 25 and name c ) (resid 26 and name n ) 
        (resid 26 and name ca) (resid 26 and name c ) 
	(resid 27 and name n )    			  50.74 38.13 
  !!    f27
 assign (resid 26 and name c ) (resid 27 and name n ) 
        (resid 27 and name ca) (resid 27 and name c )
	(resid 28 and name n )     			  57.40 38.66 
  !!    s28
 assign (resid 27 and name c ) (resid 28 and name n ) 
        (resid 28 and name ca) (resid 28 and name c )
	(resid 29 and name n )    			  56.26 65.32 
  !!    a29
 assign (resid 28 and name c ) (resid 29 and name n ) 
        (resid 29 and name ca) (resid 29 and name c ) 
	(resid 30 and name n )    			  50.78 22.22 
  !!    t30
 assign (resid 29 and name c ) (resid 30 and name n )
        (resid 30 and name ca) (resid 30 and name c )
        (resid 31 and name n )    			  64.57 69.31
  !!    g33
 assign (resid 32 and name c ) (resid 33 and name n )
        (resid 33 and name ca) (resid 33 and name c )
        (resid 34 and name n )    			  49.12 0.00
  !!    p34
 assign (resid 33 and name c ) (resid 34 and name n )
        (resid 34 and name ca) (resid 34 and name c )
        (resid 35 and name n )    			  65.41 32.86
  !!    a35
 assign (resid 34 and name c ) (resid 35 and name n )
        (resid 35 and name ca) (resid 35 and name c )
        (resid 36 and name n )    			  54.74 17.80
  !!    k36
 assign (resid 35 and name c ) (resid 36 and name n )
        (resid 36 and name ca) (resid 36 and name c )
        (resid 37 and name n )    			  59.94 32.21
  !!    m37
 assign (resid 36 and name c ) (resid 37 and name n ) 
       (resid 37 and name ca) (resid 37 and name c )   
 	(resid 38 and name n )  			  57.75 $noexpectation 
  !!    i38
 assign (resid 37 and name c ) (resid 38 and name n ) 
        (resid 38 and name ca) (resid 38 and name c ) 
	(resid 39 and name n )    			  61.22 40.32 
  !!    k39
 assign (resid 38 and name c ) (resid 39 and name n )
        (resid 39 and name ca) (resid 39 and name c )
        (resid 40 and name n )    			  61.95 30.07
  !!    p40
 assign (resid 39 and name c ) (resid 40 and name n )
        (resid 40 and name ca) (resid 40 and name c )
        (resid 41 and name n )    			  66.12 30.83
  !!    f41
 assign (resid 40 and name c ) (resid 41 and name n ) 
        (resid 41 and name ca) (resid 41 and name c )  
	(resid 42 and name n )   			  60.99 39.23 
  !!    f42
 assign (resid 41 and name c ) (resid 42 and name n ) 
        (resid 42 and name ca) (resid 42 and name c ) 
	(resid 43 and name n )    			  62.68 39.66 
  !!    s44
 assign (resid 43 and name c ) (resid 44 and name n ) 
        (resid 44 and name ca) (resid 44 and name c ) 
	(resid 45 and name n )    			  62.03 62.81 
  !!    l45
 assign (resid 44 and name c ) (resid 45 and name n ) 
        (resid 45 and name ca) (resid 45 and name c )
	(resid 46 and name n )     			  57.33 41.33 
  !!    s46
 assign (resid 45 and name c ) (resid 46 and name n ) 
        (resid 46 and name ca) (resid 46 and name c )
	(resid 47 and name n )     			  60.20 62.56 
  !!    e47
 assign (resid 46 and name c ) (resid 47 and name n ) 
        (resid 47 and name ca) (resid 47 and name c )
	(resid 48 and name n )     			  56.96 29.14 
  !!    k48
 assign (resid 47 and name c ) (resid 48 and name n ) 
        (resid 48 and name ca) (resid 48 and name c )
	(resid 49 and name n )     			  57.90 34.25 
  !!    y49
 assign (resid 48 and name c ) (resid 49 and name n ) 
        (resid 49 and name ca) (resid 49 and name c ) 
	(resid 50 and name n )    			  56.69 37.39 
  !!    s50
 assign (resid 49 and name c ) (resid 50 and name n ) 
        (resid 50 and name ca) (resid 50 and name c )
	(resid 51 and name n )     			  60.36 63.20 
  !!    n51
 assign (resid 50 and name c ) (resid 51 and name n ) 
        (resid 51 and name ca) (resid 51 and name c )
	(resid 52 and name n )     			  52.94 37.70 
  !!    v52
 assign (resid 51 and name c ) (resid 52 and name n ) 
        (resid 52 and name ca) (resid 52 and name c ) 
	(resid 53 and name n )    			  60.82 34.89 
  !!    i53
 assign (resid 52 and name c ) (resid 53 and name n ) 
        (resid 53 and name ca) (resid 53 and name c ) 
	(resid 54 and name n )    			  59.98 38.58 
  !!    f54
 assign (resid 53 and name c ) (resid 54 and name n )
        (resid 54 and name ca) (resid 54 and name c )
	(resid 55 and name n )     			  56.71 40.47
  !!    l55
 assign (resid 54 and name c ) (resid 55 and name n )
        (resid 55 and name ca) (resid 55 and name c ) 
	(resid 56 and name n )    			  52.65 45.72
  !!    e56
 assign (resid 55 and name c ) (resid 56 and name n ) 
        (resid 56 and name ca) (resid 56 and name c )
	(resid 57 and name n )     			  54.53 33.63 
  !!    v57
 assign (resid 56 and name c ) (resid 57 and name n ) 
        (resid 57 and name ca) (resid 57 and name c )
	(resid 58 and name n )     			  60.40 35.53 
  !!    d58
 assign (resid 57 and name c ) (resid 58 and name n )
        (resid 58 and name ca) (resid 58 and name c )
	(resid 59 and name n )     			  52.75 41.76
  !!    v59
 assign (resid 58 and name c ) (resid 59 and name n ) 
        (resid 59 and name ca) (resid 59 and name c )
	(resid 60 and name n )     			  64.53 30.25 
  !!    d60
 assign (resid 59 and name c ) (resid 60 and name n ) 
        (resid 60 and name ca) (resid 60 and name c )
	(resid 61 and name n )     			  56.27 41.25 
  !!    d61
 assign (resid 60 and name c ) (resid 61 and name n ) 
        (resid 61 and name ca) (resid 61 and name c )
	(resid 62 and name n )     			  55.00 40.85 
  !!    A62
 assign (resid 61 and name c ) (resid 62 and name n ) 
        (resid 62 and name ca) (resid 62 and name c ) 
	(resid 63 and name n )    			  50.14 17.57 
  !!    q63
 assign (resid 62 and name c ) (resid 63 and name n ) 
        (resid 63 and name ca) (resid 63 and name c )
	(resid 64 and name n )     			  59.33 28.81 
  !!    d64
 assign (resid 63 and name c ) (resid 64 and name n ) 
        (resid 64 and name ca) (resid 64 and name c )
	(resid 65 and name n )     			  56.34 38.92 
  !!    v65
 assign (resid 64 and name c ) (resid 65 and name n ) 
        (resid 65 and name ca) (resid 65 and name c ) 
	(resid 66 and name n )    			  65.39 31.12 
  !!    a66
 assign (resid 65 and name c ) (resid 66 and name n ) 
        (resid 66 and name ca) (resid 66 and name c )
	(resid 67 and name n )     			  55.54 18.49 
  !!    s67
 assign (resid 66 and name c ) (resid 67 and name n )
        (resid 67 and name ca) (resid 67 and name c )
	(resid 68 and name n )     			  61.25 62.71 
  !!    e68
 assign (resid 67 and name c ) (resid 68 and name n )
        (resid 68 and name ca) (resid 68 and name c )
        (resid 69 and name n )     			  58.75 27.89 
  !!    a69
 assign (resid 68 and name c ) (resid 69 and name n ) 
        (resid 69 and name ca) (resid 69 and name c ) 
	(resid 70 and name n )    			  52.24 20.20 
  !!    e70
 assign (resid 69 and name c ) (resid 70 and name n ) 
        (resid 70 and name ca) (resid 70 and name c )
	(resid 71 and name n )     			  56.32 25.93 
  !!    v71
 assign (resid 70 and name c ) (resid 71 and name n ) 
        (resid 71 and name ca) (resid 71 and name c ) 
	(resid 72 and name n )    			  63.74 31.99 
  !!    k72
 assign (resid 71 and name c ) (resid 72 and name n ) 
        (resid 72 and name ca) (resid 72 and name c ) 
	(resid 73 and name n )    			  55.59 34.85 
  !!    a73
 assign (resid 72 and name c ) (resid 73 and name n ) 
        (resid 73 and name ca) (resid 73 and name c )
	(resid 74 and name n )    			  50.55 23.41 
  !!    t74
 assign (resid 73 and name c ) (resid 74 and name n )
        (resid 74 and name ca) (resid 74 and name c )
	(resid 75 and name n )     			  57.15 71.38
  !!    p75
 assign (resid 74 and name c ) (resid 75 and name n )
        (resid 75 and name ca) (resid 75 and name c )
        (resid 76 and name n )                            62.73 33.17
  !!    t76
 assign (resid 75 and name c ) (resid 76 and name n )
        (resid 76 and name ca) (resid 76 and name c ) 
	(resid 77 and name n )  			  62.99 72.62
  !!    f77
 assign (resid 76 and name c ) (resid 77 and name n )
        (resid 77 and name ca) (resid 77 and name c )
	(resid 78 and name n )     			  55.45 40.79
  !!    q78
 assign (resid 77 and name c ) (resid 78 and name n )
        (resid 78 and name ca) (resid 78 and name c )
	(resid 79 and name n )     			  54.49 33.31
  !!    f79
 assign (resid 78 and name c ) (resid 79 and name n ) 
        (resid 79 and name ca) (resid 79 and name c )
	(resid 80 and name n )     			  55.91 41.52 
  !!    f80
 assign (resid 79 and name c ) (resid 80 and name n ) 
        (resid 80 and name ca) (resid 80 and name c )
	(resid 81 and name n )     			  56.45 44.42 
  !!    k81
 assign (resid 80 and name c ) (resid 81 and name n ) 
        (resid 81 and name ca) (resid 81 and name c ) 
	(resid 82 and name n )    			  56.65 36.32 
  !!    k82
 assign (resid 81 and name c ) (resid 82 and name n ) 
        (resid 82 and name ca) (resid 82 and name c )
	(resid 83 and name n )     			  56.89 30.08 
  !!    g83
 assign (resid 82 and name c ) (resid 83 and name n )
        (resid 83 and name ca) (resid 83 and name c )
        (resid 84 and name n )     			  45.81 0.00
  !!    q84
 assign (resid 83 and name c ) (resid 84 and name n ) 
        (resid 84 and name ca) (resid 84 and name c )
	(resid 85 and name n )     			  53.46 31.07 
  !!    k85
 assign (resid 84 and name c ) (resid 85 and name n ) 
        (resid 85 and name ca) (resid 85 and name c )
	(resid 86 and name n )     			  57.20 31.51 
  !!    v86
 assign (resid 85 and name c ) (resid 86 and name n ) 
        (resid 86 and name ca) (resid 86 and name c ) 
	(resid 87 and name n )    			  60.74 32.65 
  !!    g87
 assign (resid 86 and name c ) (resid 87 and name n )
        (resid 87 and name ca) (resid 87 and name c )
        (resid 88 and name n )    			  46.11 0.00
  !!    e88
 assign (resid 87 and name c ) (resid 88 and name n )
        (resid 88 and name ca) (resid 88 and name c )
	(resid 89 and name n )     			  56.22 32.53
  !!    f89
 assign (resid 88 and name c ) (resid 89 and name n )
        (resid 89 and name ca) (resid 89 and name c )
	(resid 90 and name n )     			  58.30 40.80 
  !!    s90
 assign (resid 89 and name c ) (resid 90 and name n ) 
        (resid 90 and name ca) (resid 90 and name c )
	(resid 91 and name n )    			  57.23 66.72 
  !!    g91
 assign (resid 90 and name c ) (resid 91 and name n )
        (resid 91 and name ca) (resid 91 and name c )
        (resid 92 and name n )    			  43.75 0.00
  !!    a92
 assign (resid 91 and name c ) (resid 92 and name n ) 
        (resid 92 and name ca) (resid 92 and name c ) 
	(resid 93 and name n )    			  50.99 18.15 
  !!    n93
 assign (resid 92 and name c ) (resid 93 and name n ) 
        (resid 93 and name ca) (resid 93 and name c ) 
	(resid 94 and name n )    			  52.01 39.36 
  !!    k94
 assign (resid 93 and name c ) (resid 94 and name n )
        (resid 94 and name ca) (resid 94 and name c )
	(resid 95 and name n )     			  60.80 32.39 
  !!    e95
 assign (resid 94 and name c ) (resid 95 and name n ) 
        (resid 95 and name ca) (resid 95 and name c )
	(resid 96 and name n )     			  59.83 28.21 
  !!    k96
 assign (resid 95 and name c ) (resid 96 and name n ) 
        (resid 96 and name ca) (resid 96 and name c ) 
	(resid 97 and name n )    			  58.43 32.43 
  !!    l97
 assign (resid 96 and name c ) (resid 97 and name n ) 
        (resid 97 and name ca) (resid 97 and name c )
	(resid 98 and name n )     			  59.28 41.60 
  !!    e98
 assign (resid 97 and name c ) (resid 98 and name n ) 
        (resid 98 and name ca) (resid 98 and name c )
	(resid 99 and name n )     			  60.60 29.50 
  !!    a99
 assign (resid 98 and name c ) (resid 99 and name n ) 
        (resid 99 and name ca) (resid 99 and name c )
	(resid 100 and name n )     			  55.21 18.39 
  !!    t100
 assign (resid 99 and name c ) (resid 100 and name n ) 
        (resid 100 and name ca) (resid 100 and name c )
	(resid 101 and name n )    			  67.18 68.69 
  !!    i101
 assign (resid 100 and name c ) (resid 101 and name n )
        (resid 101 and name ca) (resid 101 and name c )
	(resid 102 and name n )    			  66.78 38.11
  !!    n102
 assign (resid 101 and name c ) (resid 102 and name n )
        (resid 102 and name ca) (resid 102 and name c )
	(resid 103 and name n )    			  56.66 39.09
  !!    e103
 assign (resid 102 and name c ) (resid 103 and name n ) 
        (resid 103 and name ca) (resid 103 and name c ) 
	(resid 104 and name n )   			  57.73 29.05 
  !!    l104
 assign (resid 103 and name c ) (resid 104 and name n ) 
        (resid 104 and name ca) (resid 104 and name c )
	(resid 105 and name n )    			  55.18 45.16 
  !!    v105


E. Complete 1H, 15N and 13C chemical shift assignments
1       MET
#N
#HN
   CA  54.9000
   HA  4.0000
   CB  32.5900
   HB#  2.1700
   CG  30.7300
   HG#  2.6000
;0.0

2	VAL
   CA  61.2900
   HA  3.7500
   CB  32.9300
   HB  1.9400
   CG1  21.3500
   HG1#  0.8900
   CG2  20.6300
   HG2#  0.7700
;0.0

3	LYS
   N  128.18
   HN  8.2800
   CA  55.9200
   HA  4.5300
   CB  33.9900
   HB1  1.8400
   HB2  1.7900
   CG  24.7300
   HG#  1.3500
   CD  29.0000
   HD1  1.7800
   HD2  1.6500
   CE  41.9700
   HE#  2.9800
;0.0

4	GLN
   N  125.64
   HN  8.6900
   CA  54.9900
   HA  4.7800
   CB  29.1700
   HB#  2.0100
   CG  33.9100
   HG1  2.3700
   HG2  2.2700
   NE2  112.6700
   HE21  7.6100
   HE22  7.0000
;0.0

5	ILE
   N  126.30
   HN  8.6600
   CA  57.4900
   HA  4.3200
   CB  36.6800
   HB  2.0100
   CG1  26.5600
   HG11  1.6300
   HG12  1.1200
   CG2  18.3700
   HG2#  0.9200
   CD1  9.2900
   HD1#  0.6900
;0.0

6	GLU
   N  123.14
   HN  9.0400
   CA  55.4600
   HA  4.6500
   CB  30.4800
   HB1  1.9300
   HB2  2.3700
   CG  34.9500
   HG#  2.3700
;0.0

7	SER
   N  110.13
   HN  7.3000
   CA  56.7400
   HA  5.0000
   CB  66.9700
   HB1  4.0000
   HB2  4.3000
;0.0

8	LYS
   N  122.5900
   HN  9.4100
   CA  60.2800
   HA  3.9400
   CB  32.1600
   HB#  1.8500
   CG  25.2300
   HG1  1.5200
   HG2  1.4400
   CD  29.4500
   HD#  1.7000
   CE  41.5200
   HE#  2.9700
;0.0

9	THR
   N  115.70
   HN  8.2700
   CA  66.1600
   HA  4.0200
   CB  68.4800
   HB  4.0400
   CG2  21.7300
   HG2#  1.2400
;0.0

10	ALA
   N  123.65
   HN  7.8300
   CA  54.8000
   HA  4.1900
   CB  18.9000
   HB#  1.5700
;0.0

11	PHE
   N  120.16
   HN  8.1600
   CA  60.4400
   HA  4.0900
   CB  39.0100
   HB1  3.3000
   HB2  2.9900
   CD1  130.7900
   HD1  6.9600
   CD2  130.7900
   HD2  6.9600
;0.0

12	GLN
   N  117.26
   HN  8.0200
   CA  58.4600
   HA  3.5800
   CB  28.3900
   HB#  2.1500
   CG  33.6100
   HG#  2.4100
   NE2  114.38
   HE21  7.64
   HE22  6.8900
;0.0

13	GLU
   N  116.93
   HN  8.2400
   CA  59.0000
   HA  3.9900
   CB  28.5800
   HB1  2.0100
   HB2  2.0600
   CG  35.0300
   HG1  2.5900
   HG2  2.3600
;0.0

14	ALA
   N  121.61
   HN  7.8000
   CA  54.7500
   HA  4.06
   CB  18.4000
   HB#  1.35
;0.0

15	LEU
   N  117.13
   HN  7.6800
   CA  57.7900
   HA  3.7100
   CB  41.1500
   HB1  0.9600
   HB2  1.5900
   CG  26.0800
   HG  0.9500
   CD1  24.4900
   HD1#  -0.2200
   CD2  22.1800
   HD2#  -0.1000
;0.0

16	ASP
   N  119.38
   HN  8.2300
   CA  56.5300
   HA  4.3300
   CB  39.7400
   HB#  2.7300
;0.0

17	ALA
   N  121.3700
   HN  8.0600
   CA  53.3200
   HA  4.2000
   CB  18.5200
   HB#  1.4400
;0.0

18	ALA
   N  118.6900
   HN  7.1200
   CA  53.5300
   HA  3.9300
   CB  20.6000
   HB#  1.3600
;0.0

19	GLY
   N  106.00
   HN  7.6200
   CA  47.2600
   HA1  3.9100
   HA2  3.7700
;0.0

20	ASP
   N  128.54
   HN  9.1400
   CA  53.8800
   HA  4.6900
   CB  40.5000
   HB#  2.7900
;0.0

21	LYS
   N  119.2600
   HN  7.7900
   CA  57.3100
   HA  4.3000
   CB  33.5400
   HB#  1.9200
   CG  26.1200
   HG#  1.5600
   CD  29.6000
   HD#  1.6600
   CE  42.2100
   HE#  3.0500
;0.0

22	LEU
   N  122.80
   HN  8.90
   CA  55.7700
   HA  4.4200
   CB  42.9300
   HB1  1.9600
   HB2  1.4100
   CG  26.8200
   HG  1.5700
   CD1  27.4700
   HD1#  0.8600
   CD2  23.9800
   HD2#  1.0500
;0.0

23	VAL
   N  125.80
   HN  9.0400
   CA  60.0800
   HA  4.8800
   CB  34.5000
   HB  1.9300
   CG1  21.3900
   HG1#  0.6200
   CG2  21.6700
   HG2#  0.8500
;0.0

24	VAL
   N  126.44
   HN  9.1700
   CA  60.0100
   HA  4.5000
   CB  33.6500
   HB  1.5100
   CG1  21.4600
   HG1#  0.4600
   CG2  21.2900
   HG2#  0.5500
;0.0

25	VAL
   N  126.31
   HN  9.1200
   CA  60.1000
   HA  4.7500
   CB  34.3800
   HB  1.9300
   CG1  22.0700
   HG1#  0.0300
   CG2  21.3500
   HG2#  0.8800
;0.0

26	ASP
   N  122.73
   HN  8.2200
   CA  50.7400
   HA  4.3600
   CB  38.1300
   HB1  2.2700
   HB2  1.3200
;0.0

27	PHE
   N  125.12
   HN  8.9700
   CA  57.4000
   HA  4.8400
   CB  38.6600
   HB1  2.3100
   HB2  2.9000
   CD1  131.5600
   HD1  6.7700
   CD1  131.5600
   HD1  6.7700
   CE1  130.4400
   HE1  6.7700
   CE2  130.4400
   HE2  6.7700
;0.0

28	SER
   N  118.04
   HN  8.6400
   CA  56.2600
   HA  4.0900
   CB  65.3200
   HB1  3.16
   HB2  3.38
;0.0

29	ALA
   N  118.9800
   HN  6.20
   CA  50.7800
   HA  4.7000
   CB  22.2200
   HB#  0.2400
;0.0

30	THR
   N  115.42
   HN  9.4800
   CA  64.5700
   HA  3.7600
   CB  69.3100
   HB  4.2300
   CG2  21.9600
   HG2#  1.3100
;0.0

31	TRP
   N  114.13
   HN  6.5600
   CA  53.6600
   HA  4.5800
   CB  29.5800
   HB1  3.0800
   HB2  3.6800
   CD1  128.3700  
   HD1  7.3100  
   NE1  135.82
   HE1  11.46
   CE3  121.4200
   HE3  7.3800
   CZ2  114.9100  
   HZ2  7.4300  
   CZ3  121.7600
   HZ3  7.0300
   CH2  124.6900  
   HH2  7.2600  
;0.0

32	CYS
   N  119.4900
   HN  6.37
   CA  53.3800
   HA  4.9300
   CB  34.9200
   HB1  1.7100
   HB2  2.0300
;0.0

33	GLY
   N  119.42
   HN  9.6900
   CA  49.1200
   HA1  4.2000
   HA2  3.8400
;0.0

34	PRO
   CA  65.4100
   HA  4.3000
   CB  32.8600
   HB1  2.4400
   HB2  1.7700
   CG  27.8100
   HG1  2.3500
   HG2  2.0600
   CD  50.8600
   HD1  3.8300
   HD2  3.6700
;0.0

35	ALA
   N  117.17
   HN  6.9200
   CA  54.7400
   HA  3.9400
   CB  17.8000
   HB#  1.3900
;0.0

36	LYS
   N  120.71
   HN  8.30
   CA  59.9400
   HA  3.9000
   CB  32.2100
   HB#  1.9100
   CG  25.2100
   HG1  1.5000
   HG2  1.4200
   CD  29.3700
   HD#  1.6500
   CE  41.4100
   HE#  2.9500
;0.0

37	MET
   N  115.4700
   HN  8.6400
   CA  57.7500
   HA  4.2600
   CB  26.2700
   HB#  2.3300
   CG  30.6900
   HG1  3.1700
   HG2  2.9400
   CE  39.4200
   HE#  2.70
;0.0

38	ILE
   N  116.12
   HN  7.5400
   CA  61.2200
   HA  4.7100
   CB  40.3200
   HB  1.9700
   CG1  31.1000
   HG1#  1.9200
   CG2  16.7200
   HG2#  1.2900
   CD1  14.1300
   HD1#  0.9500
;0.0

39	LYS
   N  125.11
   HN  7.4100
   CA  61.9500
   HA  4.2600
   CB  30.0700
   HB#  2.0000
   CG  25.1900
   HG1  1.5900
   HG2  1.2700
   CD  29.3900
   HD#  1.6600
   CE  41.7000
   HE#  2.8600
;0.0

40	PRO
   CA  66.1200
   HA  4.3900
   CB  30.8300
   HB1  2.3900
   HB2  1.9900
   CG  28.5700
   HG1  2.1600
   HG2  2.0500
   CD  50.2700
   HD1  3.8500
   HD2  3.7800
;0.0

41	PHE
   N  119.83
   HN  7.60
   CA  60.9900
   HA  4.4700
   CB  39.2300
   HB1  3.5100
   HB2  3.2100
   CD1  131.2300
   HD1  7.2700
   CD2  131.2300
   HD2  7.2700
   CE1  132.2000
   HE1  7.4800
   CE2  132.2000
   HE2  7.4800
;0.0

42	PHE
   N  121.70
   HN  8.7600
   CA  62.6800
   HA  3.9700
   CB  39.6600
   HB1  3.5800
   HB2  3.1600
   CD1  132.5200
   HD1  7.3900
   CD2  132.5200
   HD2  7.3900
   CE1  132.0200
   HE1  7.7100
   CE2  132.0200
   HE2  7.7100
;0.0

43	HIS
   N  114.21
   HN  8.4800
   CA  59.1400
   HA  3.8100
   CB  27.8400
   HB#  3.3700
   CE1  136.5800
   HE1  8.3800
   CD2  119.1900
   HD2  7.3400
;0.0

44	SER
   N  119.43
   HN  8.5500
   CA  62.0300
   HA  4.1500
   CB  62.8100
   HB#  3.9100
;0.0

45	LEU
   N  122.83
   HN  7.9300
   CA  57.3300
   HA  3.8100
   CB  41.3300
   HB1  1.1000
   HB2  1.4800
   CG  25.4600
   HG  1.1200
   CD1  27.0600
   HD1#  0.7200
   CD2  22.6600
   HD2#  0.6800
;0.0

46	SER
   N  114.53
   HN  6.7600
   CA  60.2000
   HA  3.2100
   CB  62.5600
   HB#  2.8400
;0.0

47	GLU
   N  118.50
   HN  6.8200
   CA  56.9600
   HA  4.0600
   CB  29.1400
   HB1  2.0400
   HB2  1.9600
   CG  35.1600
   HG1  2.2300
   HG2  2.1500
;0.0

48	LYS
   N  119.2900
   HN  7.1500
   CA  57.9000
   HA  4.0200
   CB  34.2500
   HB1  1.4900
   HB2  1.6100
   CG  24.8100
   HG1  1.1100
   HG2  0.5500
   CD  29.6300
   HD1  1.5000
   HD2  1.4200
   CE  41.7400
   HE#  2.7600
;0.0

49	TYR
   N  118.5900
   HN  7.9800
   CA  56.6900
   HA  4.8100
   CB  37.3900
   HB#  3.0300
   CD1  133.3400
   HD1  7.3400
   CE1  117.6900
   HE1  6.8800
   CD2  133.3400
   HD2  7.3400
   CE2  117.6900
   HE2  6.8800
;0.0

50	SER
   N  115.25
   HN  7.8900
   CA  60.3600
   HA  4.4300
   CB  63.2000
   HB1  3.8900
   HB2  4.0200
;0.0

51	ASN
   N  118.45
   HN  9.1400
   CA  52.9400
   HA  4.8100
   CB  37.7000
   HB1  2.9700
   HB2  2.9200
   ND2  112.47
   HD21  7.6400
   HD22  6.8500
;0.0

52	VAL
   N  120.95
   HN  7.5000
   CA  60.8200
   HA  4.4600
   CB  34.8900
   HB  2.1100
   CG1  22.6000
   HG1#  0.2300
   CG2  23.3900
   HG2#  0.88
;0.0

53	ILE
   N  127.83
   HN  8.8900
   CA  59.9800
   HA  4.3600
   CB  38.5800
   HB  1.8800
   CG1  27.8800
   HG11  1.4300
   HG12  1.2900
   CG2  17.3800
   HG2#  0.8900
   CD1  12.9100
   HD1#  0.8600
;0.0

54	PHE
   N  126.01
   HN  8.6800
   CA  56.7100
   HA  5.2200
   CB  40.4700
   HB1  2.3900
   HB2  2.8100
   CD1  132.4400
   HD1  6.59
   CD2  132.4400
   HD2  6.59
   CE1  130.8900
   HE1  7.08
   CE2  130.8900
   HE2  7.08
   CZ  128.4400
   HZ  6.7200
;0.0

55	LEU
   N  122.24
   HN  9.4200
   CA  52.6500
   HA  5.3700
   CB  45.7200
   HB1  1.2600
   HB2  1.6500
   CG  26.6100
   HG  1.5000
   CD1  23.7000
   HD1#  0.8500
   CD2  25.5800
   HD2#  0.5700
;0.0

56	GLU
   N  120.01
   HN  8.5300
   CA  54.5300
   HA  4.9300
   CB  33.6300
   HB#  1.8500
   CG  37.1700
   HG1  2.1600
   HG2  2.0500
;0.0

57	VAL
   N  123.6800
   HN  8.4300
   CA  60.4000
   HA  4.0300
   CB  35.5300
   HB  1.1000
   CG1  21.2900
   HG1#  0.6200
   CG2  20.0300
   HG2#  0.1400
;0.0

58	ASP
   N  129.100
   HN  9.1900
   CA  52.7500
   HA  4.8700
   CB  41.7600
   HB1  2.8400
   HB2  2.3500
;0.0

59	VAL
   N  118.6300
   HN  8.5400
   CA  64.5300
   HA  3.5400
   CB  30.2500
   HB  1.7600
   CG1  22.4000
   HG1#  0.6000
   CG2  17.9300
   HG2#  0.3600
;0.0

60	ASP
   N  117.81
   HN  8.1100
   CA  56.2700
   HA  4.8600
   CB  41.2500
   HB#  2.8200
;0.0

61	ASP
   N  120.09
   HN  8.2900
   CA  55.0000
   HA  4.7100
   CB  40.8500
   HB1  2.9300
   HB2  2.7200
;0.0

62	ALA
   N  125.15
   HN  8.0900
   CA  50.1400
   HA  4.9300
   CB  17.5700
   HB#  1.1800
;0.0

63	GLN
   N  121.0500
   HN  8.0000
   CA  59.3300
   HA  4.0800
   CB  28.8100
   HB#  2.1500
   CG  33.9800
   HG1  2.5600
   HG2  2.4200
   NE2  111.5400
   HE21  7.6800
   HE22  6.8700
;0.0

64	ASP
   N  117.65
   HN  8.9600
   CA  56.3400
   HA  4.3300
   CB  38.9200
   HB1  2.8200
   HB2  2.6200
;0.0

65	VAL
   N  122.3300
   HN  7.5100
   CA  65.3900
   HA  3.4500
   CB  31.1200
   HB  1.9600
   CG1  21.7800
   HG1#  0.4000
   CG2  22.5200
   HG2#  0.6300
;0.0

66	ALA
   N  120.3800
   HN  7.7200
   CA  55.5400
   HA  3.7300
   CB  18.4900
   HB#  1.3600
;0.0

67	SER
   N  111.53
   HN  8.4200
   CA  61.2500
   HA  4.2600
   CB  62.7100
   HB#  3.9200
;0.0

68	GLU
   N  123.35
   HN  7.8100
   CA  58.7500
   HA  4.1200
   CB  27.8900
   HB#  2.1800
   CG  33.8400
   HG#  2.5500
;0.0

69	ALA
   N  119.84
   HN  7.60
   CA  52.2400
   HA  4.4500
   CB  20.2000
   HB#  1.2000
;0.0

70	GLU
   N  114.1700
   HN  7.7200
   CA  56.3200
   HA  3.8100
   CB  25.9300
   HB1  2.1100
   HB2  2.0700
   CG  34.6100
   HG#  2.2800
;0.0

71	VAL
   N  118.2200
   HN  7.39
   CA  63.7400
   HA  3.5800
   CB  31.9900
   HB  1.4400
   CG1  21.8600
   HG1#  0.5600
   CG2  21.6500
   HG2#  -0.1400
;0.0

72	LYS
   N  123.66
   HN  8.80
   CA  55.5900
   HA  4.7200
   CB  34.8500
   HB1  2.0100
   HB2  1.6600
   CG  24.4700
   HG1  1.6400
   HG2  1.3600
   CD  28.7300
   HD1  1.6300
   HD2  1.6300
   CE  41.8900
   HE1  2.9200
   HE2  2.9200
;0.0

73	ALA
   N  121.81
   HN  7.6400
   CA  50.5500
   HA  5.5300
   CB  23.4100
   HB#  1.2700
;0.0

74	THR
   N  112.3400
   HN  9.1900
   CA  57.1500
   HA  4.8600
   CB  71.3800
   HB  3.5600
   CG2  20.6400
   HG2#  0.5800
;0.0

75	PRO
   CA  62.7300
   HA  5.1400
   CB  33.1700
   HB1  2.0000
   HB2  1.4500
   CG  24.6200
   HG1  1.8700
   HG2  1.6700
   CD  49.5200
   HD1  4.0200
   HD2  3.2100
;0.0

76	THR
   N  118.1900
   HN  8.0900
   CA  62.9900
   HA  4.5300
   CB  72.6200
   HB  3.8100
   CG2  21.4000
   HG2#  1.1300
;0.0

77	PHE
   N  125.42
   HN  8.9200
   CA  55.4500
   HA  5.6600
   CB  40.7900
   HB1  2.2200
   HB2  1.9500
   CD1  132.8000
   HD1  6.5300
   CD2  132.8000
   HD2  6.5300
   CE1  130.0400
   HE1  7.0200
   CE2  130.0400
   HE2  7.0200
   CZ  128.3000
   HZ  6.9100  
;0.0

78	GLN
   N  118.70
   HN  8.6300
   CA  54.4900
   HA  5.0300
   CB  33.3100
   HB1  1.9700
   HB2  2.1700
   CG  34.6000
   HG#  2.3600
   NE2  105.89
   HE21  6.6800
   HE22  6.5700
;0.0

79	PHE
   N  119.31
   HN  8.0700
   CA  55.9100
   HA  5.5200
   CB  41.5200
   HB1  2.5900
   HB2  2.4700
   CD1  132.2300
   HD1  6.9500
   CE1  131.7200
   HE1  7.1400
   CD2  132.2300
   HD2  6.9500
   CE2  131.7200
   HE2  7.1400
   CZ  128.5200
   HZ  7.2200
;0.0

80	PHE
   N  121.94
   HN  10.0100
   CA  56.4500
   HA  5.6100
   CB  44.4200
   HB1  2.5900
   HB2  2.6900
   CD1  131.5600
   HD1  6.7400
   CE1  131.5400
   HE1  7.3700
   CD2  131.5600
   HD2  6.7400
   CE2  131.5400
   HE2  7.3700
   CZ  130.3200
   HZ  7.7900
;0.0

81	LYS
   N  118.12
   HN  8.8900
   CA  56.6500
   HA  4.5600
   CB  36.3200
   HB#  1.6800
   CG  26.0100
   HG#  1.4300
   CD  29.1500
   HD#  1.7800
   CE  41.7500
   HE#  2.9900
;0.0

82	LYS
   N  128.53
   HN  10.2100
   CA  56.8900
   HA  3.9800
   CB  30.0800
   HB1  2.0900
   HB2  1.7900
   CG  25.8500
   HG1  1.4700
   HG2  1.4100
   CD  29.3100
   HD1  1.7500
   HD2  1.6500
   CE  41.7500
   HE#  2.9900
;0.0

83	GLY
   N  104.1800
   HN  9.3600
   CA  45.8100
   HA1  4.1800
   HA2  3.3300
;0.0

84	GLN
   N  118.68
   HN  7.8000
   CA  53.4600
   HA  4.7300
   CB  31.0700
   HB1  2.1200
   HB2  1.9700
   CG  33.3900
   HG#  2.3800
   NE2  112.5900
   HE21  7.5500
   HE22  6.90
;0.0

85	LYS
   N  125.8900
   HN  9.0100
   CA  57.2000
   HA  3.9700
   CB  31.5100
   HB1  1.7700
   HB2  1.4000
   CG  25.2300
   HG1  1.5300
   HG2  1.1300
   CD  29.3100
   HD1  1.7200
   HD2  1.6000
   CE  41.5900
   HE#  2.9300
;0.0

86	VAL
   N  121.33
   HN  9.2100
   CA  60.7400
   HA  4.5800
   CB  32.6500
   HB  2.4200
   CG1  21.7400
   HG1#  0.9800
   CG2  19.2800
   HG2#  0.6600
;0.0

87	GLY
   N  107.8300
   HN  7.50
   CA  46.1100
   HA1  4.2900
   HA2  3.7000
;0.0

88	GLU
   N  117.8500
   HN  8.6500
   CA  56.2200
   HA  5.7400
   CB  32.5300
   HB1  2.3600
   HB2  2.1700
   CG  35.4100
   HG#  2.1600
;0.0

89	PHE
   N  117.45
   HN  8.9200
   CA  58.3000
   HA  5.0600
   CB  40.8000
   HB1  3.5500
   HB2  3.4100
   CD1  133.1600
   HD1  7.3600
   CE1  130.7700
   HE1  7.4100
   CD2  133.1600
   HD2  7.3600
   CE2  130.7700
   HE2  7.4100
   CZ  129.3500
   HZ  6.8000
;0.0

90	SER
   N  115.17
   HN  9.1600
   CA  57.2300
   HA  5.3700
   CB  66.7200
   HB1  3.8100
   HB2  3.7100
;0.0

91	GLY
   N  108.4400
   HN  8.3400
   CA  43.7500
   HA1  4.7000
   HA2  3.6200
;0.0

92	ALA
   N  123.87
   HN  8.08
   CA  50.9900
   HA  4.3900
   CB  18.1500
   HB#  1.3500
;0.0

93	ASN
   N  122.85
   HN  7.6700
   CA  52.0100
   HA  4.8800
   CB  39.3600
   HB1  2.9000
   HB2  2.6000
   ND2  113.11
   HD21  7.47
   HD22  7.17
;0.0

94	LYS
   N  124.60
   HN  8.6400
   CA  60.8000
   HA  3.6400
   CB  32.3900
   HB1  1.3800
   HB2  1.0700
   CG  25.3600
   HG1  1.2600
   HG2  0.6600
   CD  29.0900
   HD1  1.1000
   HD2  0.9300
   CE  41.1300
   HE#  2.5700
;0.0

95	GLU
   N  119.01
   HN  8.4500
   CA  59.8300
   HA  4.1000
   CB  28.2100
   HB1  2.1100
   HB2  1.9800
   CG  36.2000
   HG1  2.4200
   HG2  2.3100
;0.0

96	LYS
   N  121.08
   HN  7.8400
   CA  58.4300
   HA  3.8300
   CB  32.4300
   HB1  0.9400
   HB2  1.3100
   CG  24.4800
   HG1  0.8000
   HG2  0.2500
   CD  29.2100
   HD1  1.1100
   HD2  0.8700
   CE  41.6500
   HE1  2.5800
   HE2  2.4700
;0.0

97	LEU
   N  122.95
   HN  8.0600
   CA  59.2800
   HA  4.2100
   CB  41.6000
   HB1  1.4800
   HB2  2.3400
   CG  26.8600
   HG  1.5600
   CD1  26.6500
   HD1#  0.8800
   CD2  22.7300
   HD2#  0.7200
;0.0

98	GLU
   N  117.12
   HN  7.8700
   CA  60.6000
   HA  3.8800
   CB  29.5000
   HB#  2.2400
   CG  36.8800
   HG1  2.5500
   HG2  2.3900
;0.0

99	ALA
   N  120.0700
   HN  8.4400
   CA  55.2100
   HA  4.1000
   CB  18.3900
   HB#  1.3800
;0.0

100	THR
   N  115.00
   HN  8.0800
   CA  67.1800
   HA  3.6500
   CB  68.6900
   HB  3.9400
   CG2  20.3000
   HG2#  0.2400
;0.0

101	ILE
   N  120.12
   HN  7.5100
   CA  66.7800
   HA  3.2300
   CB  38.1100
   HB  1.6800
   CG1  30.6700
   HG11  0.7800
   HG12  0.7400
   CG2  16.1400
   HG2#  0.1900
   CD1  15.4300
   HD1#  0.8300
;0.0

102	ASN
   N  113.2400
   HN  7.6100
   CA  56.6600
   HA  4.300
   CB  39.0900
   HB#  2.7400
   ND2  113.2200
   HD21  7.3800
   HD22  7.3300
;0.0

103	GLU
   N  117.27
   HN  7.7200
   CA  57.7300
   HA  4.1600
   CB  29.0500
   HB1  2.0600
   HB2  2.1600
   CG  33.8400
   HG1  2.5300
   HG2  2.4300
;0.0

104	LEU
   N  117.6800
   HN  7.4200
   CA  55.1800
   HA  4.4200
   CB  45.1600
   HB1  1.4300
   HB2  1.5900
   CG  26.4200
   HG  1.6300
   CD1  26.4300
   HD1#  0.3300
   CD2  22.0000
   HD2#  0.7300
;0.0

105	VAL
   N  122.87
   HN  7.5600
   CA  65.1600
   HA  3.8300
   CB  31.7400
   HB  2.1400
   CG1  21.5700
   HG1#  1.0300
   CG2  21.5700
   HG2#  1.0300
;0.0

106	PHE
   HA  4.1500
   HB1  3.0300
   HB2  2.9700
   HD1  7.0600
   HE1  7.2200
   HD2  7.0600
   HE2  7.2200
   HZ  7.2600
;0.0

107	ARG
   HN  8.2200
   HA  4.2400
   HB#  1.5600
   HG1  1.4300
   HG2  1.3600
   HD#  3.0300
   HE  7.1000
;0.0

108	PHE
   HN  8.2000
   HA  4.3200
   HB1  2.7800
   HB2  2.8500
   HD1  6.8700
   HD2  6.8700
   HE1  7.1200  
   HE2  7.1200
;0.0

109	ARG
   HN  8.0500
   HA  4.1500
   HB1  1.3500
   HB2  1.5100
   HG1  1.4500
   HG2  1.2800
   HD#  2.9600
   HE  7.0100
;0.0

110	TYR
   HN  8.2400
   HA  4.5700
   HB1  2.7500
   HB2  2.7200
   HD1  6.9100  
   HD2  6.9100
   HE1  6.7400
   HE2  6.7400
;0.0

111	VAL
   HN  8.0700
   HA  4.2300
   HB  2.1000
   HG1#  0.9900
   HG2#  1.0900
;0.0

112	CYS
   HN  9.1400
   HA  5.3200
   HB1  3.28
   HB2  3.14
;0.0

113	GLU
   HN  8.9900
   HA  4.5800
   HB1  1.8100
   HB2  2.0500
   HG#  2.3200
;0.0

114	GLY
   HN  8.4000
   HA1  4.2100
   HA2  4.1000
;0.0

115	PRO
   HA  4.4500
   HB1  2.3500
   HB2  1.9600
   HG#  2.0900
   HD1  3.7400
   HD2  3.6300
;0.0

116	SER
   HN  8.5000
   HA  4.4800
   HB#  3.8800
;0.0

117	HIS
   HN  8.3800
   HA  4.7600
   HB1  3.2400
   HB2  3.3200
   HD1  7.3400
   HE1  8.6000
;0.0

118	GLY
   HN  8.3000
   HA1  3.8300
   HA2  3.7400
;0.0



  Entry H atom name         Orig H atom name
  Start of MODEL           1
 Raw file had  932 H/Q atoms
    1   1H    MET   1           HT3      MET   1  -7.323  -3.027   7.378
    2   2H    MET   1           HT2      MET   1  -8.364  -2.456   8.594
    3   3H    MET   1           HT1      MET   1  -7.585  -1.361   7.556
    4    HA   MET   1           HA       MET   1  -6.459  -1.321   9.648
    5   1HB   MET   1           HB2      MET   1  -6.004  -4.289   9.246
    6   2HB   MET   1           HB1      MET   1  -5.555  -3.321  10.650
    7   1HG   MET   1           HG2      MET   1  -7.946  -2.873  11.099
    8   2HG   MET   1           HG1      MET   1  -8.386  -3.868   9.710
    9   1HE   MET   1           HE3      MET   1  -9.708  -4.249  12.005
   10   2HE   MET   1           HE2      MET   1  -9.487  -5.796  12.819
   11   3HE   MET   1           HE1      MET   1  -8.699  -4.355  13.454
   12    H    VAL   2           HN       VAL   2  -4.011  -1.611   9.860
   13    HA   VAL   2           HA       VAL   2  -2.792  -1.477   7.139
   14    HB   VAL   2           HB       VAL   2  -1.697  -0.588   9.823
   15   1HG1  VAL   2          HG13      VAL   2  -0.695  -0.281   6.981
   16   2HG1  VAL   2          HG12      VAL   2  -0.063   0.654   8.337
   17   3HG1  VAL   2          HG11      VAL   2   0.107  -1.099   8.321
   18   1HG2  VAL   2          HG22      VAL   2  -3.607   0.682   7.998
   19   2HG2  VAL   2          HG21      VAL   2  -3.048   1.240   9.572
   20   3HG2  VAL   2          HG23      VAL   2  -2.146   1.655   8.117
   21    H    LYS   3           HN       LYS   3  -0.682  -2.553   6.835
   22    HA   LYS   3           HA       LYS   3   0.068  -4.623   8.810
   23   1HB   LYS   3           HB2      LYS   3  -1.645  -5.710   7.303
   24   2HB   LYS   3           HB1      LYS   3  -0.559  -5.395   5.947
   25   1HG   LYS   3           HG2      LYS   3   1.206  -6.713   6.999
   26   2HG   LYS   3           HG1      LYS   3   0.198  -6.970   8.423
   27   1HD   LYS   3           HD2      LYS   3  -1.513  -8.021   6.813
   28   2HD   LYS   3           HD1      LYS   3  -0.203  -8.054   5.632
   29   1HE   LYS   3           HE2      LYS   3  -0.067 -10.171   6.668
   30   2HE   LYS   3           HE1      LYS   3   1.172  -9.228   7.495
   31   1HZ   LYS   3           HZ1      LYS   3  -0.614  -8.686   9.169
   32   2HZ   LYS   3           HZ3      LYS   3  -1.546  -9.909   8.452
   33   3HZ   LYS   3           HZ2      LYS   3  -0.054 -10.290   9.170
   34    H    GLN   4           HN       GLN   4   2.242  -4.667   8.898
   35    HA   GLN   4           HA       GLN   4   3.788  -3.284   6.792
   36   1HB   GLN   4           HB2      GLN   4   4.368  -2.676   9.030
   37   2HB   GLN   4           HB1      GLN   4   4.476  -4.362   9.533
   38   1HG   GLN   4           HG2      GLN   4   6.485  -4.713   8.340
   39   2HG   GLN   4           HG1      GLN   4   6.264  -3.269   7.356
   40   1HE2  GLN   4          HE21      GLN   4   8.215  -2.188   8.002
   41   2HE2  GLN   4          HE22      GLN   4   8.487  -1.659   9.592
   42    H    ILE   5           HN       ILE   5   5.017  -4.320   5.317
   43    HA   ILE   5           HA       ILE   5   5.198  -7.311   5.438
   44    HB   ILE   5           HB       ILE   5   5.750  -5.496   3.089
   45   1HG1  ILE   5          HG12      ILE   5   3.483  -5.009   3.726
   46   2HG1  ILE   5          HG11      ILE   5   3.406  -6.081   2.333
   47   1HG2  ILE   5          HG23      ILE   5   5.423  -8.456   3.452
   48   2HG2  ILE   5          HG22      ILE   5   4.963  -7.727   1.922
   49   3HG2  ILE   5          HG21      ILE   5   6.612  -7.568   2.510
   50   1HD1  ILE   5          HD11      ILE   5   3.273  -7.993   4.102
   51   2HD1  ILE   5          HD13      ILE   5   2.847  -6.705   5.227
   52   3HD1  ILE   5          HD12      ILE   5   1.839  -7.015   3.815
   53    H    GLU   6           HN       GLU   6   7.154  -7.765   6.462
   54    HA   GLU   6           HA       GLU   6   9.534  -6.083   5.816
   55   1HB   GLU   6           HB2      GLU   6   9.360  -8.338   7.814
   56   2HB   GLU   6           HB1      GLU   6  10.534  -7.023   7.759
   57   1HG   GLU   6           HG2      GLU   6   8.693  -5.407   8.178
   58   2HG   GLU   6           HG1      GLU   6   7.577  -6.765   8.344
   59    H    SER   7           HN       SER   7   8.065  -8.970   4.821
   60    HA   SER   7           HA       SER   7  10.497  -9.719   3.328
   61   1HB   SER   7           HB2      SER   7  10.392 -12.077   4.115
   62   2HB   SER   7           HB1      SER   7  10.801 -10.953   5.406
   63    HG   SER   7           HG       SER   7   9.190 -12.013   6.321
   64    H    LYS   8           HN       LYS   8  10.029 -11.052   1.529
   65    HA   LYS   8           HA       LYS   8   7.582 -10.661   0.222
   66   1HB   LYS   8           HB2      LYS   8   9.816 -11.562  -0.699
   67   2HB   LYS   8           HB1      LYS   8   9.261 -13.146  -0.168
   68   1HG   LYS   8           HG2      LYS   8   7.343 -13.045  -1.613
   69   2HG   LYS   8           HG1      LYS   8   7.639 -11.347  -1.989
   70   1HD   LYS   8           HD2      LYS   8   9.515 -11.827  -3.319
   71   2HD   LYS   8           HD1      LYS   8   9.746 -13.417  -2.597
   72   1HE   LYS   8           HE2      LYS   8   7.124 -13.150  -3.931
   73   2HE   LYS   8           HE1      LYS   8   8.488 -12.950  -5.029
   74   1HZ   LYS   8           HZ3      LYS   8   8.281 -15.189  -3.099
   75   2HZ   LYS   8           HZ2      LYS   8   7.719 -15.284  -4.700
   76   3HZ   LYS   8           HZ1      LYS   8   9.370 -15.028  -4.389
   77    H    THR   9           HN       THR   9   8.407 -12.977   2.690
   78    HA   THR   9           HA       THR   9   6.364 -14.905   2.205
   79    HB   THR   9           HB       THR   9   7.448 -14.072   4.885
   80    HG1  THR   9           HG1      THR   9   8.903 -15.885   4.397
   81   1HG2  THR   9          HG23      THR   9   6.238 -16.643   3.848
   82   2HG2  THR   9          HG22      THR   9   6.977 -16.458   5.438
   83   3HG2  THR   9          HG21      THR   9   5.521 -15.550   5.032
   84    H    ALA  10           HN       ALA  10   6.361 -12.026   4.307
   85    HA   ALA  10           HA       ALA  10   3.595 -12.362   5.069
   86   1HB   ALA  10           HB1      ALA  10   5.735 -10.738   5.888
   87   2HB   ALA  10           HB3      ALA  10   4.549  -9.598   5.260
   88   3HB   ALA  10           HB2      ALA  10   4.103 -10.709   6.550
   89    H    PHE  11           HN       PHE  11   5.164 -11.021   2.284
   90    HA   PHE  11           HA       PHE  11   3.175  -9.161   1.445
   91   1HB   PHE  11           HB2      PHE  11   5.360  -9.321   0.310
   92   2HB   PHE  11           HB1      PHE  11   4.952 -10.934  -0.259
   93    HD1  PHE  11           HD1      PHE  11   3.571  -7.437  -0.273
   94    HD2  PHE  11           HD2      PHE  11   3.970 -11.177  -2.377
   95    HE1  PHE  11           HE1      PHE  11   2.417  -6.452  -2.245
   96    HE2  PHE  11           HE2      PHE  11   2.814 -10.192  -4.347
   97    HZ   PHE  11           HZ       PHE  11   2.038  -7.829  -4.281
   98    H    GLN  12           HN       GLN  12   3.628 -12.425   0.064
   99    HA   GLN  12           HA       GLN  12   1.101 -12.571  -1.170
  100   1HB   GLN  12           HB2      GLN  12   2.499 -14.959   0.052
  101   2HB   GLN  12           HB1      GLN  12   1.472 -14.916  -1.381
  102   1HG   GLN  12           HG2      GLN  12   3.171 -13.389  -2.454
  103   2HG   GLN  12           HG1      GLN  12   4.223 -13.686  -1.072
  104   1HE2  GLN  12          HE22      GLN  12   3.387 -17.209  -2.949
  105   2HE2  GLN  12          HE21      GLN  12   2.140 -16.278  -2.276
  106    H    GLU  13           HN       GLU  13   2.029 -13.655   2.112
  107    HA   GLU  13           HA       GLU  13  -0.502 -14.710   2.832
  108   1HB   GLU  13           HB2      GLU  13   1.660 -13.399   4.486
  109   2HB   GLU  13           HB1      GLU  13   0.242 -14.136   5.202
  110   1HG   GLU  13           HG2      GLU  13   0.973 -16.223   3.704
  111   2HG   GLU  13           HG1      GLU  13   2.549 -15.439   3.783
  112    H    ALA  14           HN       ALA  14   0.699 -11.371   2.857
  113    HA   ALA  14           HA       ALA  14  -1.461 -10.218   4.326
  114   1HB   ALA  14           HB2      ALA  14   0.662  -9.037   3.659
  115   2HB   ALA  14           HB1      ALA  14   0.032  -8.944   2.014
  116   3HB   ALA  14           HB3      ALA  14  -0.803  -8.113   3.326
  117    H    LEU  15           HN       LEU  15  -1.054 -10.817   0.840
  118    HA   LEU  15           HA       LEU  15  -3.598  -9.737   0.046
  119   1HB   LEU  15           HB2      LEU  15  -2.216 -11.994  -1.407
  120   2HB   LEU  15           HB1      LEU  15  -3.163 -10.663  -2.072
  121    HG   LEU  15           HG       LEU  15  -0.434 -10.444  -0.772
  122   1HD1  LEU  15          HD12      LEU  15  -0.752 -11.342  -3.214
  123   2HD1  LEU  15          HD11      LEU  15  -1.136  -9.664  -3.598
  124   3HD1  LEU  15          HD13      LEU  15   0.438 -10.076  -2.917
  125   1HD2  LEU  15          HD23      LEU  15  -2.415  -8.378  -1.744
  126   2HD2  LEU  15          HD22      LEU  15  -1.572  -8.446  -0.196
  127   3HD2  LEU  15          HD21      LEU  15  -0.688  -8.027  -1.662
  128    H    ASP  16           HN       ASP  16  -2.547 -13.034   0.888
  129    HA   ASP  16           HA       ASP  16  -5.063 -14.292   0.353
  130   1HB   ASP  16           HB2      ASP  16  -2.907 -15.514   0.669
  131   2HB   ASP  16           HB1      ASP  16  -2.966 -15.111   2.385
  132    H    ALA  17           HN       ALA  17  -3.728 -12.786   3.285
  133    HA   ALA  17           HA       ALA  17  -6.077 -13.482   4.877
  134   1HB   ALA  17           HB1      ALA  17  -3.731 -11.634   5.382
  135   2HB   ALA  17           HB3      ALA  17  -5.007 -11.936   6.561
  136   3HB   ALA  17           HB2      ALA  17  -3.968 -13.258   6.029
  137    H    ALA  18           HN       ALA  18  -5.323 -11.001   2.631
  138    HA   ALA  18           HA       ALA  18  -6.894  -8.878   3.791
  139   1HB   ALA  18           HB1      ALA  18  -5.654  -9.453   1.140
  140   2HB   ALA  18           HB3      ALA  18  -6.986  -8.296   1.137
  141   3HB   ALA  18           HB2      ALA  18  -5.557  -7.996   2.126
  142    H    GLY  19           HN       GLY  19  -7.752 -11.841   2.321
  143   1HA   GLY  19           HA2      GLY  19  -9.914 -12.756   2.064
  144   2HA   GLY  19           HA1      GLY  19 -10.585 -11.222   2.613
  145    H    ASP  20           HN       ASP  20 -11.554  -9.972   1.095
  146    HA   ASP  20           HA       ASP  20 -10.805 -10.317  -1.789
  147   1HB   ASP  20           HB2      ASP  20 -13.406 -10.857  -0.443
  148   2HB   ASP  20           HB1      ASP  20 -13.545  -9.865  -1.890
  149    H    LYS  21           HN       LYS  21 -11.129  -8.243   0.792
  150    HA   LYS  21           HA       LYS  21 -12.393  -5.988  -0.488
  151   1HB   LYS  21           HB2      LYS  21 -10.560  -6.266   1.899
  152   2HB   LYS  21           HB1      LYS  21 -11.166  -4.699   1.359
  153   1HG   LYS  21           HG2      LYS  21 -13.436  -5.341   1.719
  154   2HG   LYS  21           HG1      LYS  21 -12.999  -7.039   1.906
  155   1HD   LYS  21           HD2      LYS  21 -11.995  -6.666   4.017
  156   2HD   LYS  21           HD1      LYS  21 -11.929  -4.921   3.773
  157   1HE   LYS  21           HE2      LYS  21 -14.138  -4.624   4.358
  158   2HE   LYS  21           HE1      LYS  21 -14.643  -6.173   3.686
  159   1HZ   LYS  21           HZ1      LYS  21 -12.946  -6.011   6.100
  160   2HZ   LYS  21           HZ3      LYS  21 -14.637  -5.939   6.197
  161   3HZ   LYS  21           HZ2      LYS  21 -13.883  -7.316   5.548
  162    H    LEU  22           HN       LEU  22 -11.152  -3.925  -0.945
  163    HA   LEU  22           HA       LEU  22  -9.210  -4.416  -2.955
  164   1HB   LEU  22           HB2      LEU  22 -10.735  -2.246  -2.119
  165   2HB   LEU  22           HB1      LEU  22  -9.114  -1.723  -1.722
  166    HG   LEU  22           HG       LEU  22 -10.157  -2.560  -4.441
  167   1HD1  LEU  22          HD11      LEU  22  -9.071   0.028  -3.286
  168   2HD1  LEU  22          HD13      LEU  22  -9.473  -0.208  -4.983
  169   3HD1  LEU  22          HD12      LEU  22 -10.736  -0.289  -3.761
  170   1HD2  LEU  22          HD23      LEU  22  -7.330  -1.985  -3.495
  171   2HD2  LEU  22          HD22      LEU  22  -7.896  -3.392  -4.394
  172   3HD2  LEU  22          HD21      LEU  22  -7.810  -1.831  -5.181
  173    H    VAL  23           HN       VAL  23  -6.880  -3.604  -2.852
  174    HA   VAL  23           HA       VAL  23  -5.728  -3.556  -0.108
  175    HB   VAL  23           HB       VAL  23  -4.627  -5.403  -2.239
  176   1HG1  VAL  23          HG12      VAL  23  -3.204  -4.492  -0.295
  177   2HG1  VAL  23          HG11      VAL  23  -4.221  -5.478   0.755
  178   3HG1  VAL  23          HG13      VAL  23  -3.246  -6.243  -0.500
  179   1HG2  VAL  23          HG21      VAL  23  -6.566  -5.969   0.020
  180   2HG2  VAL  23          HG23      VAL  23  -6.803  -6.283  -1.700
  181   3HG2  VAL  23          HG22      VAL  23  -5.629  -7.228  -0.783
  182    H    VAL  24           HN       VAL  24  -4.844  -1.524  -0.284
  183    HA   VAL  24           HA       VAL  24  -3.242  -0.873  -2.716
  184    HB   VAL  24           HB       VAL  24  -3.948   1.027  -0.483
  185   1HG1  VAL  24          HG11      VAL  24  -2.716   1.266  -3.178
  186   2HG1  VAL  24          HG13      VAL  24  -3.978   2.451  -2.854
  187   3HG1  VAL  24          HG12      VAL  24  -2.586   2.332  -1.788
  188   1HG2  VAL  24          HG21      VAL  24  -5.612   0.277  -2.896
  189   2HG2  VAL  24          HG23      VAL  24  -6.042   0.045  -1.203
  190   3HG2  VAL  24          HG22      VAL  24  -5.927   1.673  -1.867
  191    H    VAL  25           HN       VAL  25  -1.064  -0.834  -2.578
  192    HA   VAL  25           HA       VAL  25   0.191  -1.202   0.115
  193    HB   VAL  25           HB       VAL  25   1.505  -1.693  -2.559
  194   1HG1  VAL  25          HG11      VAL  25   1.953  -2.731   0.248
  195   2HG1  VAL  25          HG13      VAL  25   2.827  -3.295  -1.177
  196   3HG1  VAL  25          HG12      VAL  25   2.983  -1.618  -0.652
  197   1HG2  VAL  25          HG22      VAL  25  -0.347  -3.488  -0.984
  198   2HG2  VAL  25          HG21      VAL  25  -0.435  -3.060  -2.688
  199   3HG2  VAL  25          HG23      VAL  25   0.842  -4.131  -2.114
  200    H    ASP  26           HN       ASP  26   1.818   0.182   0.764
  201    HA   ASP  26           HA       ASP  26   2.338   2.559  -0.997
  202   1HB   ASP  26           HB2      ASP  26   1.191   3.193   1.060
  203   2HB   ASP  26           HB1      ASP  26   2.357   2.290   2.028
  204    H    PHE  27           HN       PHE  27   4.222   1.917  -2.035
  205    HA   PHE  27           HA       PHE  27   6.379   0.608  -0.525
  206   1HB   PHE  27           HB2      PHE  27   6.056   1.570  -3.365
  207   2HB   PHE  27           HB1      PHE  27   7.616   1.024  -2.763
  208    HD1  PHE  27           HD2      PHE  27   4.057  -0.036  -3.271
  209    HD2  PHE  27           HD1      PHE  27   8.113  -1.285  -2.546
  210    HE1  PHE  27           HE2      PHE  27   3.405  -2.406  -3.688
  211    HE2  PHE  27           HE1      PHE  27   7.465  -3.642  -2.963
  212    HZ   PHE  27           HZ       PHE  27   5.109  -4.208  -3.529
  213    H    SER  28           HN       SER  28   6.537   2.379   1.050
  214    HA   SER  28           HA       SER  28   7.945   4.818   0.011
  215   1HB   SER  28           HB2      SER  28   6.384   4.372   2.566
  216   2HB   SER  28           HB1      SER  28   7.228   5.859   2.154
  217    HG   SER  28           HG       SER  28   5.522   6.369   1.053
  218    H    ALA  29           HN       ALA  29   9.826   5.509   1.151
  219    HA   ALA  29           HA       ALA  29  11.232   3.311   2.581
  220   1HB   ALA  29           HB2      ALA  29  12.244   5.933   1.460
  221   2HB   ALA  29           HB1      ALA  29  13.252   4.694   2.205
  222   3HB   ALA  29           HB3      ALA  29  12.407   4.356   0.694
  223    H    THR  30           HN       THR  30  11.581   3.422   4.742
  224    HA   THR  30           HA       THR  30  10.328   5.463   6.331
  225    HB   THR  30           HB       THR  30  10.624   3.189   7.178
  226    HG1  THR  30           HG1      THR  30  10.601   4.883   8.693
  227   1HG2  THR  30          HG22      THR  30  12.756   2.696   6.036
  228   2HG2  THR  30          HG21      THR  30  13.589   3.824   7.105
  229   3HG2  THR  30          HG23      THR  30  12.866   2.356   7.763
  230    CH2  TRP  31           CH2      TRP  31  17.120   7.849   0.427
  231    H    TRP  31           HN       TRP  31  13.557   5.163   5.012
  232    HA   TRP  31           HA       TRP  31  14.642   7.221   6.834
  233   1HB   TRP  31           HB2      TRP  31  16.749   6.819   5.724
  234   2HB   TRP  31           HB1      TRP  31  15.993   5.260   6.042
  235    HD1  TRP  31           HD1      TRP  31  15.203   3.824   4.008
  236    HE1  TRP  31           HE1      TRP  31  15.585   4.020   1.465
  237    HE3  TRP  31           HE3      TRP  31  17.009   8.596   3.764
  238    HZ2  TRP  31           HZ2      TRP  31  16.522   5.959  -0.436
  239    HZ3  TRP  31           HZ3      TRP  31  17.633   9.602   1.583
  240    HH2  TRP  31           HH2      TRP  31  17.394   8.291  -0.519
  241    H    CYS  32           HN       CYS  32  13.094   7.126   3.756
  242    HA   CYS  32           HA       CYS  32  14.279   9.719   2.920
  243   1HB   CYS  32           HB2      CYS  32  13.777   7.648   1.408
  244   2HB   CYS  32           HB1      CYS  32  12.122   8.267   1.407
  245    H    GLY  33           HN       GLY  33  13.301  11.587   3.353
  246   1HA   GLY  33           HA2      GLY  33  10.916  11.770   4.907
  247   2HA   GLY  33           HA1      GLY  33  11.732  13.122   4.135
  248    HA   PRO  34           HA       PRO  34   8.923  13.717   0.869
  249   1HB   PRO  34           HB2      PRO  34  10.264  12.027  -1.185
  250   2HB   PRO  34           HB1      PRO  34   9.879  13.757  -1.240
  251   1HG   PRO  34           HG2      PRO  34  12.439  12.722  -0.805
  252   2HG   PRO  34           HG1      PRO  34  11.927  14.354  -0.347
  253   1HD   PRO  34           HD2      PRO  34  12.511  12.065   1.394
  254   2HD   PRO  34           HD1      PRO  34  12.279  13.764   1.851
  255    H    ALA  35           HN       ALA  35   9.927  10.288   0.973
  256    HA   ALA  35           HA       ALA  35   7.360   9.374  -0.073
  257   1HB   ALA  35           HB2      ALA  35   9.497   8.062  -0.268
  258   2HB   ALA  35           HB1      ALA  35   9.440   7.797   1.474
  259   3HB   ALA  35           HB3      ALA  35   8.171   7.141   0.440
  260    H    LYS  36           HN       LYS  36   8.916   9.086   3.121
  261    HA   LYS  36           HA       LYS  36   6.621   8.199   4.545
  262   1HB   LYS  36           HB2      LYS  36   8.963   8.102   5.371
  263   2HB   LYS  36           HB1      LYS  36   8.966   9.856   5.531
  264   1HG   LYS  36           HG2      LYS  36   7.303   9.789   7.256
  265   2HG   LYS  36           HG1      LYS  36   6.966   8.082   6.952
  266   1HD   LYS  36           HD2      LYS  36   9.244   7.484   7.661
  267   2HD   LYS  36           HD1      LYS  36   9.621   9.184   7.927
  268   1HE   LYS  36           HE2      LYS  36   7.230   8.093   9.356
  269   2HE   LYS  36           HE1      LYS  36   8.816   7.586   9.931
  270   1HZ   LYS  36           HZ3      LYS  36   9.322  10.117   9.728
  271   2HZ   LYS  36           HZ2      LYS  36   7.636  10.269   9.865
  272   3HZ   LYS  36           HZ1      LYS  36   8.525   9.507  11.096
  273    H    MET  37           HN       MET  37   7.371  11.288   3.250
  274    HA   MET  37           HA       MET  37   6.031  13.010   5.074
  275   1HB   MET  37           HB2      MET  37   7.484  13.727   3.148
  276   2HB   MET  37           HB1      MET  37   6.168  13.301   2.060
  277   1HG   MET  37           HG2      MET  37   5.678  15.545   2.344
  278   2HG   MET  37           HG1      MET  37   4.797  14.921   3.732
  279   1HE   MET  37           HE1      MET  37   4.749  17.204   4.511
  280   2HE   MET  37           HE3      MET  37   6.069  18.114   5.259
  281   3HE   MET  37           HE2      MET  37   5.923  18.048   3.504
  282    H    ILE  38           HN       ILE  38   4.786  10.841   2.611
  283    HA   ILE  38           HA       ILE  38   2.083  12.022   2.785
  284    HB   ILE  38           HB       ILE  38   2.811   9.524   1.258
  285   1HG1  ILE  38          HG12      ILE  38   3.352  12.410   0.493
  286   2HG1  ILE  38          HG11      ILE  38   4.549  11.132   0.698
  287   1HG2  ILE  38          HG21      ILE  38   0.413  10.415   1.439
  288   2HG2  ILE  38          HG23      ILE  38   0.961  11.807   0.515
  289   3HG2  ILE  38          HG22      ILE  38   1.023  10.194  -0.192
  290   1HD1  ILE  38          HD11      ILE  38   3.126   9.889  -1.141
  291   2HD1  ILE  38          HD13      ILE  38   2.551  11.515  -1.513
  292   3HD1  ILE  38          HD12      ILE  38   4.271  11.138  -1.619
  293    H    LYS  39           HN       LYS  39   3.509  10.302   5.031
  294    HA   LYS  39           HA       LYS  39   1.764   7.999   5.142
  295   1HB   LYS  39           HB2      LYS  39   2.808   7.334   7.103
  296   2HB   LYS  39           HB1      LYS  39   4.075   8.156   6.220
  297   1HG   LYS  39           HG2      LYS  39   4.058  10.018   7.661
  298   2HG   LYS  39           HG1      LYS  39   2.462   9.649   8.308
  299   1HD   LYS  39           HD2      LYS  39   4.986   8.038   8.758
  300   2HD   LYS  39           HD1      LYS  39   4.241   9.122   9.927
  301   1HE   LYS  39           HE2      LYS  39   3.252   7.184  10.672
  302   2HE   LYS  39           HE1      LYS  39   2.126   7.481   9.347
  303   1HZ   LYS  39           HZ2      LYS  39   4.233   6.245   8.150
  304   2HZ   LYS  39           HZ1      LYS  39   4.107   5.431   9.636
  305   3HZ   LYS  39           HZ3      LYS  39   2.771   5.503   8.594
  306    HA   PRO  40           HA       PRO  40  -0.626  10.651   8.353
  307   1HB   PRO  40           HB2      PRO  40  -0.881  13.312   7.218
  308   2HB   PRO  40           HB1      PRO  40  -0.194  12.851   8.783
  309   1HG   PRO  40           HG2      PRO  40   1.258  13.825   6.542
  310   2HG   PRO  40           HG1      PRO  40   1.949  13.099   8.001
  311   1HD   PRO  40           HD2      PRO  40   1.647  11.931   5.316
  312   2HD   PRO  40           HD1      PRO  40   2.686  11.398   6.639
  313    H    PHE  41           HN       PHE  41  -0.678  10.128   5.122
  314    HA   PHE  41           HA       PHE  41  -3.629  10.667   4.879
  315   1HB   PHE  41           HB2      PHE  41  -1.391  10.760   2.856
  316   2HB   PHE  41           HB1      PHE  41  -3.061  10.506   2.342
  317    HD1  PHE  41           HD2      PHE  41  -0.779  12.835   4.149
  318    HD2  PHE  41           HD1      PHE  41  -4.647  12.292   2.328
  319    HE1  PHE  41           HE2      PHE  41  -1.211  15.281   4.336
  320    HE2  PHE  41           HE1      PHE  41  -5.079  14.737   2.514
  321    HZ   PHE  41           HZ       PHE  41  -3.361  16.231   3.519
  322    H    PHE  42           HN       PHE  42  -1.374   8.661   3.006
  323    HA   PHE  42           HA       PHE  42  -3.008   6.523   2.437
  324   1HB   PHE  42           HB2      PHE  42  -0.746   6.621   1.589
  325   2HB   PHE  42           HB1      PHE  42  -0.080   6.477   3.217
  326    HD1  PHE  42           HD1      PHE  42  -2.225   4.699   0.723
  327    HD2  PHE  42           HD2      PHE  42   0.364   4.344   4.149
  328    HE1  PHE  42           HE1      PHE  42  -2.290   2.227   0.519
  329    HE2  PHE  42           HE2      PHE  42   0.297   1.865   3.945
  330    HZ   PHE  42           HZ       PHE  42  -1.032   0.803   2.127
  331    H    HIS  43           HN       HIS  43  -0.914   6.623   5.343
  332    HA   HIS  43           HA       HIS  43  -2.143   4.294   6.500
  333   1HB   HIS  43           HB2      HIS  43  -0.025   4.607   7.375
  334   2HB   HIS  43           HB1      HIS  43  -0.170   6.355   7.381
  335    HD1  HIS  43           HD1      HIS  43  -0.789   3.331   9.476
  336    HD2  HIS  43           HD2      HIS  43  -1.472   7.440   9.694
  337    HE1  HIS  43           HE1      HIS  43  -1.516   3.810  11.856
  338    H    SER  44           HN       SER  44  -2.942   7.711   6.597
  339    HA   SER  44           HA       SER  44  -4.660   7.581   8.902
  340   1HB   SER  44           HB2      SER  44  -3.895   9.724   8.007
  341   2HB   SER  44           HB1      SER  44  -4.768   9.434   6.506
  342    HG   SER  44           HG       SER  44  -5.894   9.620   9.110
  343    H    LEU  45           HN       LEU  45  -5.270   7.112   5.416
  344    HA   LEU  45           HA       LEU  45  -8.065   6.899   5.435
  345   1HB   LEU  45           HB2      LEU  45  -6.153   5.093   3.917
  346   2HB   LEU  45           HB1      LEU  45  -7.843   5.385   3.513
  347    HG   LEU  45           HG       LEU  45  -5.647   7.476   3.544
  348   1HD1  LEU  45          HD12      LEU  45  -7.150   6.155   1.266
  349   2HD1  LEU  45          HD11      LEU  45  -6.005   7.485   1.091
  350   3HD1  LEU  45          HD13      LEU  45  -5.450   5.913   1.668
  351   1HD2  LEU  45          HD21      LEU  45  -8.638   7.601   3.204
  352   2HD2  LEU  45          HD23      LEU  45  -7.557   8.732   4.018
  353   3HD2  LEU  45          HD22      LEU  45  -7.639   8.705   2.258
  354    H    SER  46           HN       SER  46  -5.779   4.901   7.025
  355    HA   SER  46           HA       SER  46  -7.088   2.402   7.079
  356   1HB   SER  46           HB2      SER  46  -5.606   3.709   9.377
  357   2HB   SER  46           HB1      SER  46  -5.886   1.984   9.158
  358    HG   SER  46           HG       SER  46  -4.814   2.916   6.928
  359    H    GLU  47           HN       GLU  47  -7.762   5.353   8.918
  360    HA   GLU  47           HA       GLU  47  -9.885   3.948  10.447
  361   1HB   GLU  47           HB2      GLU  47  -9.232   6.883  10.669
  362   2HB   GLU  47           HB1      GLU  47  -9.918   5.804  11.886
  363   1HG   GLU  47           HG2      GLU  47  -7.598   4.513  11.554
  364   2HG   GLU  47           HG1      GLU  47  -7.061   6.098  10.998
  365    H    LYS  48           HN       LYS  48  -9.560   5.945   7.641
  366    HA   LYS  48           HA       LYS  48 -12.391   6.824   7.757
  367   1HB   LYS  48           HB2      LYS  48 -10.526   8.302   6.859
  368   2HB   LYS  48           HB1      LYS  48 -10.422   7.201   5.486
  369   1HG   LYS  48           HG2      LYS  48 -12.711   7.650   4.859
  370   2HG   LYS  48           HG1      LYS  48 -12.984   8.580   6.333
  371   1HD   LYS  48           HD2      LYS  48 -11.195  10.177   5.575
  372   2HD   LYS  48           HD1      LYS  48 -11.135   9.302   4.044
  373   1HE   LYS  48           HE2      LYS  48 -13.519   9.781   3.662
  374   2HE   LYS  48           HE1      LYS  48 -13.601  10.635   5.202
  375   1HZ   LYS  48           HZ3      LYS  48 -11.454  11.700   3.816
  376   2HZ   LYS  48           HZ2      LYS  48 -12.724  11.588   2.693
  377   3HZ   LYS  48           HZ1      LYS  48 -12.941  12.447   4.143
  378    OH   TYR  49           OH       TYR  49 -13.627   7.071   0.402
  379    H    TYR  49           HN       TYR  49 -10.443   4.310   6.387
  380    HA   TYR  49           HA       TYR  49 -12.851   3.241   4.960
  381   1HB   TYR  49           HB2      TYR  49 -10.022   3.544   3.937
  382   2HB   TYR  49           HB1      TYR  49 -11.081   2.287   3.299
  383    HD1  TYR  49           HD2      TYR  49 -13.424   3.001   2.472
  384    HD2  TYR  49           HD1      TYR  49 -10.172   5.761   3.093
  385    HE1  TYR  49           HE2      TYR  49 -14.551   4.656   1.003
  386    HE2  TYR  49           HE1      TYR  49 -11.301   7.422   1.631
  387    HH   TYR  49           HH       TYR  49 -14.081   7.704   0.964
  388    H    SER  50           HN       SER  50 -12.799   2.202   7.244
  389    HA   SER  50           HA       SER  50 -10.801   0.214   7.838
  390   1HB   SER  50           HB2      SER  50 -12.353  -0.569   9.523
  391   2HB   SER  50           HB1      SER  50 -12.436   1.190   9.495
  392    HG   SER  50           HG       SER  50 -14.434   1.046   8.860
  393    H    ASN  51           HN       ASN  51 -13.017   0.369   5.374
  394    HA   ASN  51           HA       ASN  51 -13.589  -2.539   5.285
  395   1HB   ASN  51           HB2      ASN  51 -15.287  -0.685   4.771
  396   2HB   ASN  51           HB1      ASN  51 -14.417  -0.455   3.255
  397   1HD2  ASN  51          HD22      ASN  51 -15.957  -3.230   1.734
  398   2HD2  ASN  51          HD21      ASN  51 -15.044  -1.810   1.554
  399    H    VAL  52           HN       VAL  52 -11.105  -0.539   4.363
  400    HA   VAL  52           HA       VAL  52 -10.403  -2.252   1.991
  401    HB   VAL  52           HB       VAL  52  -9.617   0.605   2.624
  402   1HG1  VAL  52          HG11      VAL  52  -8.681  -1.338   0.512
  403   2HG1  VAL  52          HG13      VAL  52  -8.519   0.405   0.305
  404   3HG1  VAL  52          HG12      VAL  52  -7.705  -0.405   1.640
  405   1HG2  VAL  52          HG22      VAL  52 -11.485  -0.699   0.636
  406   2HG2  VAL  52          HG21      VAL  52 -11.782   0.682   1.690
  407   3HG2  VAL  52          HG23      VAL  52 -10.753   0.861   0.273
  408    H    ILE  53           HN       ILE  53  -8.232  -2.966   1.864
  409    HA   ILE  53           HA       ILE  53  -6.839  -3.097   4.504
  410    HB   ILE  53           HB       ILE  53  -6.117  -4.666   2.032
  411   1HG1  ILE  53          HG12      ILE  53  -8.465  -5.089   2.188
  412   2HG1  ILE  53          HG11      ILE  53  -7.655  -6.484   2.876
  413   1HG2  ILE  53          HG21      ILE  53  -4.844  -4.557   4.391
  414   2HG2  ILE  53          HG23      ILE  53  -6.021  -5.798   4.801
  415   3HG2  ILE  53          HG22      ILE  53  -4.931  -6.042   3.448
  416   1HD1  ILE  53          HD11      ILE  53  -8.819  -4.226   4.549
  417   2HD1  ILE  53          HD13      ILE  53  -9.670  -5.708   4.168
  418   3HD1  ILE  53          HD12      ILE  53  -8.209  -5.763   5.136
  419    H    PHE  54           HN       PHE  54  -4.974  -1.997   4.793
  420    HA   PHE  54           HA       PHE  54  -3.597  -0.810   2.399
  421   1HB   PHE  54           HB2      PHE  54  -3.746   0.187   5.266
  422   2HB   PHE  54           HB1      PHE  54  -2.806   0.941   3.978
  423    HD1  PHE  54           HD2      PHE  54  -4.127   1.489   1.764
  424    HD2  PHE  54           HD1      PHE  54  -5.968   0.897   5.613
  425    HE1  PHE  54           HE2      PHE  54  -6.140   2.730   0.990
  426    HE2  PHE  54           HE1      PHE  54  -7.983   2.136   4.840
  427    HZ   PHE  54           HZ       PHE  54  -8.069   3.053   2.528
  428    H    LEU  55           HN       LEU  55  -1.509  -1.436   2.098
  429    HA   LEU  55           HA       LEU  55  -0.158  -2.990   4.290
  430   1HB   LEU  55           HB2      LEU  55  -0.092  -3.200   1.287
  431   2HB   LEU  55           HB1      LEU  55   1.259  -3.801   2.237
  432    HG   LEU  55           HG       LEU  55  -0.138  -5.379   3.379
  433   1HD1  LEU  55          HD13      LEU  55  -2.399  -3.799   2.158
  434   2HD1  LEU  55          HD12      LEU  55  -2.639  -5.473   2.655
  435   3HD1  LEU  55          HD11      LEU  55  -2.156  -4.267   3.842
  436   1HD2  LEU  55          HD21      LEU  55  -0.876  -5.279   0.437
  437   2HD2  LEU  55          HD23      LEU  55   0.569  -6.028   1.115
  438   3HD2  LEU  55          HD22      LEU  55  -1.022  -6.698   1.473
  439    H    GLU  56           HN       GLU  56   2.323  -2.840   4.011
  440    HA   GLU  56           HA       GLU  56   3.244  -0.186   3.044
  441   1HB   GLU  56           HB2      GLU  56   2.585  -0.086   5.536
  442   2HB   GLU  56           HB1      GLU  56   3.949  -1.164   5.823
  443   1HG   GLU  56           HG2      GLU  56   5.511   0.442   4.950
  444   2HG   GLU  56           HG1      GLU  56   4.209   1.471   4.352
  445    H    VAL  57           HN       VAL  57   5.451  -0.267   2.407
  446    HA   VAL  57           HA       VAL  57   6.914  -2.826   2.897
  447    HB   VAL  57           HB       VAL  57   6.524  -1.596   0.150
  448   1HG1  VAL  57          HG11      VAL  57   8.682  -2.799   0.511
  449   2HG1  VAL  57          HG13      VAL  57   7.774  -4.222   1.020
  450   3HG1  VAL  57          HG12      VAL  57   7.636  -3.633  -0.635
  451   1HG2  VAL  57          HG23      VAL  57   5.258  -3.986   1.488
  452   2HG2  VAL  57          HG22      VAL  57   4.446  -2.579   0.832
  453   3HG2  VAL  57          HG21      VAL  57   5.228  -3.729  -0.251
  454    H    ASP  58           HN       ASP  58   9.087  -2.578   3.089
  455    HA   ASP  58           HA       ASP  58  10.189   0.188   2.904
  456   1HB   ASP  58           HB2      ASP  58  10.420  -1.355   4.995
  457   2HB   ASP  58           HB1      ASP  58  11.623  -2.222   4.040
  458    H    VAL  59           HN       VAL  59  10.732   0.438   0.749
  459    HA   VAL  59           HA       VAL  59  11.614  -1.573  -1.020
  460    HB   VAL  59           HB       VAL  59  12.587   0.343  -2.345
  461   1HG1  VAL  59          HG13      VAL  59   9.796   0.695  -1.210
  462   2HG1  VAL  59          HG12      VAL  59  10.389   1.435  -2.697
  463   3HG1  VAL  59          HG11      VAL  59  10.235  -0.316  -2.585
  464   1HG2  VAL  59          HG22      VAL  59  13.185   1.649  -0.236
  465   2HG2  VAL  59          HG21      VAL  59  12.390   2.581  -1.504
  466   3HG2  VAL  59          HG23      VAL  59  11.471   2.041  -0.099
  467    H    ASP  60           HN       ASP  60  13.356  -0.232   1.616
  468    HA   ASP  60           HA       ASP  60  15.992  -0.907   0.372
  469   1HB   ASP  60           HB2      ASP  60  15.314   0.539   2.946
  470   2HB   ASP  60           HB1      ASP  60  16.947   0.251   2.342
  471    H    ASP  61           HN       ASP  61  14.027  -1.684   3.253
  472    HA   ASP  61           HA       ASP  61  15.988  -3.773   4.013
  473   1HB   ASP  61           HB2      ASP  61  15.217  -2.558   5.882
  474   2HB   ASP  61           HB1      ASP  61  13.549  -2.572   5.323
  475    H    ALA  62           HN       ALA  62  13.194  -3.502   2.103
  476    HA   ALA  62           HA       ALA  62  12.806  -6.481   2.178
  477   1HB   ALA  62           HB2      ALA  62  10.819  -4.260   2.355
  478   2HB   ALA  62           HB1      ALA  62  10.365  -5.622   1.334
  479   3HB   ALA  62           HB3      ALA  62  10.745  -5.882   3.035
  480    H    GLN  63           HN       GLN  63  14.667  -5.351   0.487
  481    HA   GLN  63           HA       GLN  63  13.744  -4.466  -2.036
  482   1HB   GLN  63           HB2      GLN  63  16.071  -6.298  -2.213
  483   2HB   GLN  63           HB1      GLN  63  15.940  -4.605  -2.678
  484   1HG   GLN  63           HG2      GLN  63  16.143  -3.959  -0.286
  485   2HG   GLN  63           HG1      GLN  63  16.344  -5.662   0.133
  486   1HE2  GLN  63          HE22      GLN  63  19.804  -5.399  -0.400
  487   2HE2  GLN  63          HE21      GLN  63  18.534  -5.954   0.581
  488    H    ASP  64           HN       ASP  64  13.336  -7.528  -0.560
  489    HA   ASP  64           HA       ASP  64  13.262  -9.135  -2.950
  490   1HB   ASP  64           HB2      ASP  64  11.812 -10.653  -1.449
  491   2HB   ASP  64           HB1      ASP  64  13.456 -10.344  -0.914
  492    H    VAL  65           HN       VAL  65  10.841  -7.261  -1.171
  493    HA   VAL  65           HA       VAL  65   8.654  -8.109  -2.900
  494    HB   VAL  65           HB       VAL  65   8.754  -5.631  -1.156
  495   1HG1  VAL  65          HG11      VAL  65   6.889  -5.878  -2.800
  496   2HG1  VAL  65          HG13      VAL  65   6.442  -7.395  -2.025
  497   3HG1  VAL  65          HG12      VAL  65   6.330  -5.880  -1.128
  498   1HG2  VAL  65          HG23      VAL  65   9.283  -8.061  -0.078
  499   2HG2  VAL  65          HG22      VAL  65   8.301  -6.869   0.759
  500   3HG2  VAL  65          HG21      VAL  65   7.527  -8.178  -0.127
  501    H    ALA  66           HN       ALA  66  10.650  -5.171  -2.568
  502    HA   ALA  66           HA       ALA  66   9.494  -3.764  -4.787
  503   1HB   ALA  66           HB3      ALA  66  11.622  -3.362  -2.883
  504   2HB   ALA  66           HB2      ALA  66  12.261  -3.012  -4.487
  505   3HB   ALA  66           HB1      ALA  66  10.840  -2.153  -3.896
  506    H    SER  67           HN       SER  67  12.078  -6.150  -4.533
  507    HA   SER  67           HA       SER  67  13.161  -5.826  -7.155
  508   1HB   SER  67           HB2      SER  67  13.054  -8.176  -5.259
  509   2HB   SER  67           HB1      SER  67  13.843  -8.281  -6.830
  510    HG   SER  67           HG       SER  67  14.612  -6.033  -5.628
  511    H    GLU  68           HN       GLU  68  10.675  -8.090  -5.934
  512    HA   GLU  68           HA       GLU  68  10.090  -9.214  -8.506
  513   1HB   GLU  68           HB2      GLU  68   9.432 -10.358  -6.462
  514   2HB   GLU  68           HB1      GLU  68   8.396  -9.010  -5.999
  515   1HG   GLU  68           HG2      GLU  68   6.684  -9.708  -7.353
  516   2HG   GLU  68           HG1      GLU  68   7.767 -10.033  -8.703
  517    H    ALA  69           HN       ALA  69   8.803  -6.409  -6.762
  518    HA   ALA  69           HA       ALA  69   6.799  -5.907  -8.873
  519   1HB   ALA  69           HB3      ALA  69   7.448  -4.780  -6.186
  520   2HB   ALA  69           HB2      ALA  69   6.711  -3.665  -7.337
  521   3HB   ALA  69           HB1      ALA  69   5.877  -5.153  -6.892
  522    H    GLU  70           HN       GLU  70  10.068  -5.435  -8.565
  523    HA   GLU  70           HA       GLU  70  11.605  -3.949  -9.548
  524   1HB   GLU  70           HB2      GLU  70   9.432  -3.917 -11.663
  525   2HB   GLU  70           HB1      GLU  70  11.131  -3.507 -11.911
  526   1HG   GLU  70           HG2      GLU  70  11.753  -5.810 -11.167
  527   2HG   GLU  70           HG1      GLU  70  10.037  -6.206 -11.067
  528    H    VAL  71           HN       VAL  71  10.379  -2.522  -7.647
  529    HA   VAL  71           HA       VAL  71   9.027  -0.160  -8.729
  530    HB   VAL  71           HB       VAL  71  10.236  -0.525  -5.973
  531   1HG1  VAL  71          HG13      VAL  71   8.143   1.304  -7.167
  532   2HG1  VAL  71          HG12      VAL  71   8.321   1.078  -5.427
  533   3HG1  VAL  71          HG11      VAL  71   9.647   1.762  -6.369
  534   1HG2  VAL  71          HG21      VAL  71   8.603  -2.360  -6.650
  535   2HG2  VAL  71          HG23      VAL  71   8.122  -1.415  -5.243
  536   3HG2  VAL  71          HG22      VAL  71   7.380  -1.100  -6.810
  537    H    LYS  72           HN       LYS  72  10.000   1.806  -9.210
  538    HA   LYS  72           HA       LYS  72  12.935   2.081  -8.665
  539   1HB   LYS  72           HB2      LYS  72  11.641   2.843 -11.291
  540   2HB   LYS  72           HB1      LYS  72  13.366   2.729 -10.921
  541   1HG   LYS  72           HG2      LYS  72  12.986   0.269 -10.426
  542   2HG   LYS  72           HG1      LYS  72  11.369   0.459 -11.100
  543   1HD   LYS  72           HD2      LYS  72  12.331   1.201 -13.240
  544   2HD   LYS  72           HD1      LYS  72  13.955   1.053 -12.570
  545   1HE   LYS  72           HE2      LYS  72  13.123  -1.436 -12.032
  546   2HE   LYS  72           HE1      LYS  72  12.042  -1.106 -13.387
  547   1HZ   LYS  72           HZ2      LYS  72  14.614  -0.197 -14.032
  548   2HZ   LYS  72           HZ1      LYS  72  14.742  -1.789 -13.456
  549   3HZ   LYS  72           HZ3      LYS  72  13.721  -1.443 -14.765
  550    H    ALA  73           HN       ALA  73   9.997   3.341  -8.080
  551    HA   ALA  73           HA       ALA  73  11.138   6.011  -7.545
  552   1HB   ALA  73           HB3      ALA  73   9.514   5.545  -9.873
  553   2HB   ALA  73           HB2      ALA  73   8.572   6.527  -8.755
  554   3HB   ALA  73           HB1      ALA  73  10.154   7.082  -9.299
  555    H    THR  74           HN       THR  74  10.507   6.439  -5.468
  556    HA   THR  74           HA       THR  74   7.984   5.166  -4.479
  557    HB   THR  74           HB       THR  74   8.953   5.690  -2.193
  558    HG1  THR  74           HG1      THR  74  11.278   6.124  -2.322
  559   1HG2  THR  74          HG22      THR  74   9.482   3.528  -3.766
  560   2HG2  THR  74          HG21      THR  74  11.115   4.149  -3.522
  561   3HG2  THR  74          HG23      THR  74  10.125   3.713  -2.134
  562    HA   PRO  75           HA       PRO  75   6.703   5.466  -2.643
  563   1HB   PRO  75           HB2      PRO  75   4.064   6.390  -2.411
  564   2HB   PRO  75           HB1      PRO  75   5.312   6.548  -1.167
  565   1HG   PRO  75           HG2      PRO  75   4.144   8.652  -2.850
  566   2HG   PRO  75           HG1      PRO  75   5.186   8.823  -1.429
  567   1HD   PRO  75           HD2      PRO  75   5.930   9.122  -4.219
  568   2HD   PRO  75           HD1      PRO  75   6.966   9.317  -2.790
  569    H    THR  76           HN       THR  76   5.671   3.713  -3.679
  570    HA   THR  76           HA       THR  76   4.346   4.306  -6.312
  571    HB   THR  76           HB       THR  76   5.494   1.604  -5.580
  572    HG1  THR  76           HG1      THR  76   6.877   3.704  -6.867
  573   1HG2  THR  76          HG21      THR  76   4.409   2.890  -8.023
  574   2HG2  THR  76          HG23      THR  76   5.951   2.077  -8.262
  575   3HG2  THR  76          HG22      THR  76   4.574   1.183  -7.626
  576    H    PHE  77           HN       PHE  77   2.166   4.112  -6.090
  577    HA   PHE  77           HA       PHE  77   1.106   2.367  -3.950
  578   1HB   PHE  77           HB2      PHE  77  -0.242   4.281  -5.863
  579   2HB   PHE  77           HB1      PHE  77  -1.113   3.286  -4.696
  580    HD1  PHE  77           HD1      PHE  77  -0.528   3.469  -2.233
  581    HD2  PHE  77           HD2      PHE  77   0.841   6.294  -5.188
  582    HE1  PHE  77           HE1      PHE  77  -0.031   5.112  -0.432
  583    HE2  PHE  77           HE2      PHE  77   1.334   7.942  -3.391
  584    HZ   PHE  77           HZ       PHE  77   0.904   7.361  -1.015
  585    H    GLN  78           HN       GLN  78   0.722   0.320  -4.354
  586    HA   GLN  78           HA       GLN  78   0.030  -0.553  -7.138
  587   1HB   GLN  78           HB2      GLN  78   1.240  -2.210  -4.906
  588   2HB   GLN  78           HB1      GLN  78   1.084  -2.660  -6.606
  589   1HG   GLN  78           HG2      GLN  78   2.540  -0.537  -7.048
  590   2HG   GLN  78           HG1      GLN  78   2.937  -0.646  -5.332
  591   1HE2  GLN  78          HE22      GLN  78   5.143  -2.834  -7.691
  592   2HE2  GLN  78          HE21      GLN  78   4.454  -1.320  -8.030
  593    H    PHE  79           HN       PHE  79  -1.887  -1.632  -7.363
  594    HA   PHE  79           HA       PHE  79  -3.527  -2.054  -4.884
  595   1HB   PHE  79           HB2      PHE  79  -4.333  -1.518  -7.759
  596   2HB   PHE  79           HB1      PHE  79  -5.470  -1.879  -6.459
  597    HD1  PHE  79           HD2      PHE  79  -2.607   0.416  -7.235
  598    HD2  PHE  79           HD1      PHE  79  -6.344  -0.094  -5.205
  599    HE1  PHE  79           HE2      PHE  79  -2.514   2.792  -6.515
  600    HE2  PHE  79           HE1      PHE  79  -6.273   2.272  -4.458
  601    HZ   PHE  79           HZ       PHE  79  -4.357   3.711  -5.101
  602    H    PHE  80           HN       PHE  80  -3.939  -4.106  -4.343
  603    HA   PHE  80           HA       PHE  80  -3.846  -6.225  -6.462
  604   1HB   PHE  80           HB2      PHE  80  -2.858  -6.293  -3.605
  605   2HB   PHE  80           HB1      PHE  80  -3.133  -7.753  -4.553
  606    HD1  PHE  80           HD1      PHE  80  -1.765  -8.229  -6.579
  607    HD2  PHE  80           HD2      PHE  80  -1.005  -4.814  -4.072
  608    HE1  PHE  80           HE1      PHE  80   0.476  -7.954  -7.629
  609    HE2  PHE  80           HE2      PHE  80   1.233  -4.537  -5.117
  610    HZ   PHE  80           HZ       PHE  80   1.976  -6.104  -6.895
  611    H    LYS  81           HN       LYS  81  -5.300  -8.046  -6.057
  612    HA   LYS  81           HA       LYS  81  -7.323  -7.728  -3.945
  613   1HB   LYS  81           HB2      LYS  81  -7.910  -6.329  -6.108
  614   2HB   LYS  81           HB1      LYS  81  -8.309  -7.897  -6.798
  615   1HG   LYS  81           HG2      LYS  81 -10.015  -8.296  -5.168
  616   2HG   LYS  81           HG1      LYS  81  -9.462  -6.960  -4.158
  617   1HD   LYS  81           HD2      LYS  81 -10.006  -5.424  -6.150
  618   2HD   LYS  81           HD1      LYS  81 -10.848  -6.804  -6.847
  619   1HE   LYS  81           HE2      LYS  81 -11.480  -5.904  -4.037
  620   2HE   LYS  81           HE1      LYS  81 -12.204  -5.091  -5.420
  621   1HZ   LYS  81           HZ1      LYS  81 -12.269  -8.015  -5.344
  622   2HZ   LYS  81           HZ3      LYS  81 -13.330  -7.166  -4.329
  623   3HZ   LYS  81           HZ2      LYS  81 -13.386  -6.921  -6.010
  624    H    LYS  82           HN       LYS  82  -7.667  -9.797  -3.233
  625    HA   LYS  82           HA       LYS  82  -7.592 -12.131  -3.202
  626   1HB   LYS  82           HB2      LYS  82  -8.653 -11.497  -5.951
  627   2HB   LYS  82           HB1      LYS  82  -8.316 -13.167  -5.514
  628   1HG   LYS  82           HG2      LYS  82  -9.780 -12.934  -3.530
  629   2HG   LYS  82           HG1      LYS  82 -10.133 -11.270  -3.989
  630   1HD   LYS  82           HD2      LYS  82 -10.601 -13.395  -6.061
  631   2HD   LYS  82           HD1      LYS  82 -11.734 -13.321  -4.716
  632   1HE   LYS  82           HE2      LYS  82 -12.502 -11.186  -5.309
  633   2HE   LYS  82           HE1      LYS  82 -11.021 -10.788  -6.178
  634   1HZ   LYS  82           HZ1      LYS  82 -11.732 -12.713  -7.697
  635   2HZ   LYS  82           HZ3      LYS  82 -13.276 -12.465  -7.041
  636   3HZ   LYS  82           HZ2      LYS  82 -12.489 -11.203  -7.865
  637    H    GLY  83           HN       GLY  83  -5.110 -10.684  -3.844
  638   1HA   GLY  83           HA2      GLY  83  -2.911 -11.483  -4.218
  639   2HA   GLY  83           HA1      GLY  83  -3.594 -13.004  -4.778
  640    H    GLN  84           HN       GLN  84  -5.129 -10.517  -6.425
  641    HA   GLN  84           HA       GLN  84  -3.222 -10.807  -8.744
  642   1HB   GLN  84           HB2      GLN  84  -6.209 -10.330  -8.743
  643   2HB   GLN  84           HB1      GLN  84  -5.188 -10.466 -10.176
  644   1HG   GLN  84           HG2      GLN  84  -4.479 -12.755  -9.292
  645   2HG   GLN  84           HG1      GLN  84  -5.797 -12.606  -8.125
  646   1HE2  GLN  84          HE22      GLN  84  -7.972 -12.138 -11.266
  647   2HE2  GLN  84          HE21      GLN  84  -7.328 -10.971 -10.215
  648    H    LYS  85           HN       LYS  85  -2.756  -8.973  -9.991
  649    HA   LYS  85           HA       LYS  85  -2.998  -6.405  -8.579
  650   1HB   LYS  85           HB2      LYS  85  -0.874  -7.081  -9.644
  651   2HB   LYS  85           HB1      LYS  85  -1.676  -7.093 -11.214
  652   1HG   LYS  85           HG2      LYS  85  -1.977  -4.752 -11.218
  653   2HG   LYS  85           HG1      LYS  85  -1.720  -4.624  -9.478
  654   1HD   LYS  85           HD2      LYS  85   0.230  -3.840 -10.892
  655   2HD   LYS  85           HD1      LYS  85   0.632  -5.085  -9.710
  656   1HE   LYS  85           HE2      LYS  85   0.675  -6.793 -11.381
  657   2HE   LYS  85           HE1      LYS  85  -0.089  -5.744 -12.574
  658   1HZ   LYS  85           HZ3      LYS  85   2.529  -5.103 -11.353
  659   2HZ   LYS  85           HZ2      LYS  85   2.395  -6.050 -12.757
  660   3HZ   LYS  85           HZ1      LYS  85   1.836  -4.445 -12.755
  661    H    VAL  86           HN       VAL  86  -4.129  -4.587  -9.362
  662    HA   VAL  86           HA       VAL  86  -5.879  -5.016 -11.763
  663    HB   VAL  86           HB       VAL  86  -7.628  -3.680 -10.480
  664   1HG1  VAL  86          HG11      VAL  86  -7.485  -6.282 -10.731
  665   2HG1  VAL  86          HG13      VAL  86  -7.013  -6.257  -9.032
  666   3HG1  VAL  86          HG12      VAL  86  -8.576  -5.607  -9.526
  667   1HG2  VAL  86          HG21      VAL  86  -6.040  -2.795  -8.779
  668   2HG2  VAL  86          HG23      VAL  86  -7.412  -3.621  -8.039
  669   3HG2  VAL  86          HG22      VAL  86  -5.847  -4.426  -8.139
  670    H    GLY  87           HN       GLY  87  -3.895  -2.829  -9.872
  671   1HA   GLY  87           HA2      GLY  87  -3.662  -1.013 -12.106
  672   2HA   GLY  87           HA1      GLY  87  -4.715  -0.332 -10.867
  673    H    GLU  88           HN       GLU  88  -2.521   1.123 -11.282
  674    HA   GLU  88           HA       GLU  88  -1.153   1.080  -8.760
  675   1HB   GLU  88           HB2      GLU  88   1.147   0.604  -9.718
  676   2HB   GLU  88           HB1      GLU  88   0.085  -0.797  -9.586
  677   1HG   GLU  88           HG2      GLU  88  -0.496  -0.643 -11.944
  678   2HG   GLU  88           HG1      GLU  88   0.411   0.861 -12.104
  679    H    PHE  89           HN       PHE  89   0.241   2.902  -8.504
  680    HA   PHE  89           HA       PHE  89   0.978   4.570 -10.711
  681   1HB   PHE  89           HB2      PHE  89  -0.515   6.393 -10.555
  682   2HB   PHE  89           HB1      PHE  89  -1.543   4.966 -10.552
  683    HD1  PHE  89           HD1      PHE  89   0.146   7.418  -8.249
  684    HD2  PHE  89           HD2      PHE  89  -3.075   4.599  -8.792
  685    HE1  PHE  89           HE1      PHE  89  -0.850   8.137  -6.097
  686    HE2  PHE  89           HE2      PHE  89  -4.077   5.339  -6.645
  687    HZ   PHE  89           HZ       PHE  89  -2.964   7.099  -5.287
  688    H    SER  90           HN       SER  90   2.648   5.843 -10.105
  689    HA   SER  90           HA       SER  90   3.222   6.089  -7.173
  690   1HB   SER  90           HB2      SER  90   5.503   6.184  -7.730
  691   2HB   SER  90           HB1      SER  90   4.870   5.024  -8.894
  692    HG   SER  90           HG       SER  90   6.225   7.027  -9.550
  693    H    GLY  91           HN       GLY  91   4.914   8.246  -7.184
  694   1HA   GLY  91           HA2      GLY  91   5.045  10.601  -7.594
  695   2HA   GLY  91           HA1      GLY  91   3.574  10.496  -8.563
  696    H    ALA  92           HN       ALA  92   4.594  11.972  -5.928
  697    HA   ALA  92           HA       ALA  92   2.874  11.239  -3.801
  698   1HB   ALA  92           HB2      ALA  92   4.205  13.811  -4.610
  699   2HB   ALA  92           HB1      ALA  92   3.068  13.817  -3.261
  700   3HB   ALA  92           HB3      ALA  92   4.502  12.801  -3.201
  701    H    ASN  93           HN       ASN  93   0.737  10.802  -4.438
  702    HA   ASN  93           HA       ASN  93  -0.909  13.219  -4.962
  703   1HB   ASN  93           HB2      ASN  93  -0.406  11.874  -7.160
  704   2HB   ASN  93           HB1      ASN  93  -1.530  10.690  -6.501
  705   1HD2  ASN  93          HD22      ASN  93  -2.975  14.079  -8.140
  706   2HD2  ASN  93          HD21      ASN  93  -1.334  13.656  -8.224
  707    H    LYS  94           HN       LYS  94  -1.259  12.768  -2.626
  708    HA   LYS  94           HA       LYS  94  -2.418  10.325  -1.728
  709   1HB   LYS  94           HB2      LYS  94  -3.209  11.713   0.235
  710   2HB   LYS  94           HB1      LYS  94  -1.478  11.747  -0.076
  711   1HG   LYS  94           HG2      LYS  94  -2.991  13.852  -1.534
  712   2HG   LYS  94           HG1      LYS  94  -3.089  14.002   0.216
  713   1HD   LYS  94           HD2      LYS  94  -0.414  13.553  -1.109
  714   2HD   LYS  94           HD1      LYS  94  -1.115  15.169  -1.050
  715   1HE   LYS  94           HE2      LYS  94  -1.283  15.034   1.396
  716   2HE   LYS  94           HE1      LYS  94  -0.639  13.393   1.365
  717   1HZ   LYS  94           HZ3      LYS  94   1.389  14.273   0.350
  718   2HZ   LYS  94           HZ2      LYS  94   0.766  15.850   0.464
  719   3HZ   LYS  94           HZ1      LYS  94   1.100  14.961   1.873
  720    H    GLU  95           HN       GLU  95  -3.885  13.233  -3.083
  721    HA   GLU  95           HA       GLU  95  -6.573  12.602  -2.326
  722   1HB   GLU  95           HB2      GLU  95  -5.527  14.203  -4.679
  723   2HB   GLU  95           HB1      GLU  95  -7.203  14.184  -4.133
  724   1HG   GLU  95           HG2      GLU  95  -6.249  14.867  -1.819
  725   2HG   GLU  95           HG1      GLU  95  -4.779  15.274  -2.704
  726    H    LYS  96           HN       LYS  96  -4.522  11.481  -4.943
  727    HA   LYS  96           HA       LYS  96  -6.670  10.403  -6.537
  728   1HB   LYS  96           HB2      LYS  96  -4.575  10.752  -7.657
  729   2HB   LYS  96           HB1      LYS  96  -3.702   9.785  -6.466
  730   1HG   LYS  96           HG2      LYS  96  -4.749   7.770  -7.220
  731   2HG   LYS  96           HG1      LYS  96  -5.909   8.650  -8.196
  732   1HD   LYS  96           HD2      LYS  96  -2.931   8.834  -8.692
  733   2HD   LYS  96           HD1      LYS  96  -3.912   7.566  -9.419
  734   1HE   LYS  96           HE2      LYS  96  -5.430   9.605 -10.189
  735   2HE   LYS  96           HE1      LYS  96  -3.943  10.521  -9.949
  736   1HZ   LYS  96           HZ3      LYS  96  -3.557   8.044 -11.353
  737   2HZ   LYS  96           HZ2      LYS  96  -4.587   9.119 -12.170
  738   3HZ   LYS  96           HZ1      LYS  96  -3.016   9.604 -11.740
  739    H    LEU  97           HN       LEU  97  -4.764   9.141  -3.799
  740    HA   LEU  97           HA       LEU  97  -5.407   6.413  -4.087
  741   1HB   LEU  97           HB2      LEU  97  -5.162   8.086  -1.563
  742   2HB   LEU  97           HB1      LEU  97  -5.464   6.355  -1.504
  743    HG   LEU  97           HG       LEU  97  -3.106   7.530  -2.994
  744   1HD1  LEU  97          HD13      LEU  97  -3.491   7.022  -0.056
  745   2HD1  LEU  97          HD12      LEU  97  -1.939   6.593  -0.753
  746   3HD1  LEU  97          HD11      LEU  97  -2.514   8.240  -0.863
  747   1HD2  LEU  97          HD22      LEU  97  -4.110   4.968  -3.087
  748   2HD2  LEU  97          HD21      LEU  97  -2.408   5.344  -3.291
  749   3HD2  LEU  97          HD23      LEU  97  -3.018   4.814  -1.727
  750    H    GLU  98           HN       GLU  98  -7.381   9.086  -2.946
  751    HA   GLU  98           HA       GLU  98  -9.575   7.464  -1.996
  752   1HB   GLU  98           HB2      GLU  98  -9.221   9.908  -1.458
  753   2HB   GLU  98           HB1      GLU  98  -9.744  10.283  -3.101
  754   1HG   GLU  98           HG2      GLU  98 -11.884   9.085  -2.662
  755   2HG   GLU  98           HG1      GLU  98 -11.366   8.820  -0.997
  756    H    ALA  99           HN       ALA  99  -9.191   9.326  -5.032
  757    HA   ALA  99           HA       ALA  99 -11.543   8.373  -6.292
  758   1HB   ALA  99           HB2      ALA  99  -9.997  10.272  -7.040
  759   2HB   ALA  99           HB1      ALA  99  -8.981   9.022  -7.758
  760   3HB   ALA  99           HB3      ALA  99 -10.640   9.241  -8.318
  761    H    THR 100           HN       THR 100  -8.241   7.028  -6.316
  762    HA   THR 100           HA       THR 100  -8.826   4.927  -8.183
  763    HB   THR 100           HB       THR 100  -6.736   4.729  -6.010
  764    HG1  THR 100           HG1      THR 100  -6.554   6.162  -8.449
  765   1HG2  THR 100          HG23      THR 100  -7.178   2.850  -7.664
  766   2HG2  THR 100          HG22      THR 100  -6.640   3.950  -8.933
  767   3HG2  THR 100          HG21      THR 100  -5.526   3.467  -7.653
  768    H    ILE 101           HN       ILE 101  -8.785   5.003  -4.615
  769    HA   ILE 101           HA       ILE 101  -9.471   2.247  -4.251
  770    HB   ILE 101           HB       ILE 101  -9.916   4.711  -2.544
  771   1HG1  ILE 101          HG12      ILE 101  -8.153   2.322  -1.954
  772   2HG1  ILE 101          HG11      ILE 101  -7.581   3.604  -3.017
  773   1HG2  ILE 101          HG23      ILE 101 -10.684   1.833  -2.034
  774   2HG2  ILE 101          HG22      ILE 101 -10.366   2.947  -0.707
  775   3HG2  ILE 101          HG21      ILE 101 -11.673   3.279  -1.839
  776   1HD1  ILE 101          HD13      ILE 101  -8.208   5.231  -1.114
  777   2HD1  ILE 101          HD12      ILE 101  -8.322   3.799  -0.092
  778   3HD1  ILE 101          HD11      ILE 101  -6.795   4.209  -0.866
  779    H    ASN 102           HN       ASN 102 -11.559   5.162  -4.351
  780    HA   ASN 102           HA       ASN 102 -14.028   3.721  -4.171
  781   1HB   ASN 102           HB2      ASN 102 -13.663   6.239  -3.881
  782   2HB   ASN 102           HB1      ASN 102 -13.652   6.338  -5.642
  783   1HD2  ASN 102          HD22      ASN 102 -17.177   6.728  -4.225
  784   2HD2  ASN 102          HD21      ASN 102 -15.709   7.455  -3.781
  785    H    GLU 103           HN       GLU 103 -11.731   3.910  -6.677
  786    HA   GLU 103           HA       GLU 103 -13.607   3.574  -8.892
  787   1HB   GLU 103           HB2      GLU 103 -11.226   4.543  -9.030
  788   2HB   GLU 103           HB1      GLU 103 -10.660   2.885  -8.910
  789   1HG   GLU 103           HG2      GLU 103 -10.982   2.616 -11.146
  790   2HG   GLU 103           HG1      GLU 103 -12.706   2.886 -10.925
  791    H    LEU 104           HN       LEU 104 -11.098   1.428  -7.527
  792    HA   LEU 104           HA       LEU 104 -12.523  -0.921  -8.635
  793   1HB   LEU 104           HB2      LEU 104  -9.872  -0.789  -7.176
  794   2HB   LEU 104           HB1      LEU 104 -10.480  -2.145  -8.112
  795    HG   LEU 104           HG       LEU 104 -10.090   0.582  -9.362
  796   1HD1  LEU 104          HD13      LEU 104  -8.048  -1.643  -9.126
  797   2HD1  LEU 104          HD12      LEU 104  -7.868  -0.203 -10.128
  798   3HD1  LEU 104          HD11      LEU 104  -7.946  -0.052  -8.372
  799   1HD2  LEU 104          HD22      LEU 104 -11.228  -1.806 -10.327
  800   2HD2  LEU 104          HD21      LEU 104 -10.663  -0.465 -11.317
  801   3HD2  LEU 104          HD23      LEU 104  -9.601  -1.833 -10.991
  802    H    VAL 105           HN       VAL 105 -13.435   0.635  -6.128
  803    HA   VAL 105           HA       VAL 105 -12.930  -1.045  -3.859
  804    HB   VAL 105           HB       VAL 105 -13.833   1.191  -3.541
  805   1HG1  VAL 105          HG11      VAL 105 -16.119   0.130  -5.210
  806   2HG1  VAL 105          HG13      VAL 105 -16.336   1.500  -4.124
  807   3HG1  VAL 105          HG12      VAL 105 -15.174   1.595  -5.443
  808   1HG2  VAL 105          HG21      VAL 105 -14.410  -0.693  -1.939
  809   2HG2  VAL 105          HG23      VAL 105 -15.518   0.678  -1.907
  810   3HG2  VAL 105          HG22      VAL 105 -15.972  -0.803  -2.750
  811   1H    HOH   1           H1       H2O 201  -7.901 -10.607  -1.212
  812   2H    HOH   1           H2       H2O 201  -6.802  -9.645  -1.611
  813   1H    HOH   2           H1       H2O 202   8.959  -4.144   4.555
  814   2H    HOH   2           H2       H2O 202   9.168  -2.657   4.742
  815   1H    HOH   3           H1       H2O 203  12.235   1.325   2.976
  816   2H    HOH   3           H2       H2O 203  12.117   1.913   1.586
  817   1H    HOH   4           H1       H2O 204  -9.028  -8.755   0.776
  818   2H    HOH   4           H2       H2O 204  -8.272  -8.409  -0.488
  819   1H    HOH   5           H1       H2O 205  -6.866 -12.472   0.416
  820   2H    HOH   5           H2       H2O 205  -7.546 -13.636   1.105
  821   1H    HOH   6           H1       H2O 206 -12.666  -2.840   1.040
  822   2H    HOH   6           H2       H2O 206 -11.485  -3.301   0.213
  823   1H    PHE   1           HT1      PHE 106  22.283  -0.093   6.612
  824   2H    PHE   1           HT3      PHE 106  23.725   0.172   5.759
  825   3H    PHE   1           HT2      PHE 106  23.471   0.939   7.253
  826    HA   PHE   1           HA       PHE 106  22.103   2.507   6.413
  827   1HB   PHE   1           HB2      PHE 106  23.119   3.403   4.489
  828   2HB   PHE   1           HB1      PHE 106  24.383   2.388   5.172
  829    HD1  PHE   1           HD1      PHE 106  21.719   2.524   2.569
  830    HD2  PHE   1           HD2      PHE 106  25.259   0.507   3.966
  831    HE1  PHE   1           HE1      PHE 106  21.843   1.271   0.428
  832    HE2  PHE   1           HE2      PHE 106  25.382  -0.754   1.824
  833    HZ   PHE   1           HZ       PHE 106  23.676  -0.371   0.054
  834    NH1  ARG   2           NH2      ARG 107  14.909   0.268   8.614
  835    NH2  ARG   2           NH1      ARG 107  15.400  -1.933   8.766
  836    H    ARG   2           HN       ARG 107  20.485   3.155   4.651
  837    HA   ARG   2           HA       ARG 107  19.166   0.813   3.352
  838   1HB   ARG   2           HB2      ARG 107  17.846   2.723   5.297
  839   2HB   ARG   2           HB1      ARG 107  16.941   1.697   4.190
  840   1HG   ARG   2           HG2      ARG 107  17.891  -0.307   5.203
  841   2HG   ARG   2           HG1      ARG 107  18.916   0.674   6.254
  842   1HD   ARG   2           HD2      ARG 107  17.113   1.372   7.569
  843   2HD   ARG   2           HD1      ARG 107  15.944   1.164   6.278
  844    HE   ARG   2           HE       ARG 107  17.015  -1.400   6.979
  845   1HH1  ARG   2          HH21      ARG 107  15.058   1.162   8.189
  846   2HH1  ARG   2          HH22      ARG 107  14.213   0.162   9.324
  847   1HH2  ARG   2          HH11      ARG 107  15.926  -2.726   8.460
  848   2HH2  ARG   2          HH12      ARG 107  14.705  -2.037   9.478
  849    H    PHE   3           HN       PHE 108  20.261   2.183   1.552
  850    HA   PHE   3           HA       PHE 108  18.368   4.350   0.657
  851   1HB   PHE   3           HB2      PHE 108  21.362   4.085   0.412
  852   2HB   PHE   3           HB1      PHE 108  20.455   5.031  -0.768
  853    HD1  PHE   3           HD1      PHE 108  20.806   4.609   2.968
  854    HD2  PHE   3           HD2      PHE 108  19.987   7.276  -0.310
  855    HE1  PHE   3           HE1      PHE 108  20.726   6.525   4.550
  856    HE2  PHE   3           HE2      PHE 108  19.914   9.197   1.269
  857    HZ   PHE   3           HZ       PHE 108  20.280   8.821   3.700
  858    NH1  ARG   4           NH2      ARG 109  17.702  -3.031  -4.127
  859    NH2  ARG   4           NH1      ARG 109  15.683  -3.291  -5.107
  860    H    ARG   4           HN       ARG 109  17.662   4.221  -1.501
  861    HA   ARG   4           HA       ARG 109  18.581   1.872  -3.100
  862   1HB   ARG   4           HB2      ARG 109  15.952   2.286  -1.847
  863   2HB   ARG   4           HB1      ARG 109  15.809   2.020  -3.569
  864   1HG   ARG   4           HG2      ARG 109  17.275   0.207  -1.638
  865   2HG   ARG   4           HG1      ARG 109  15.685  -0.095  -2.324
  866   1HD   ARG   4           HD2      ARG 109  17.473   0.420  -4.508
  867   2HD   ARG   4           HD1      ARG 109  18.259  -0.734  -3.459
  868    HE   ARG   4           HE       ARG 109  15.408  -0.937  -4.574
  869   1HH1  ARG   4          HH21      ARG 109  18.372  -2.458  -3.661
  870   2HH1  ARG   4          HH22      ARG 109  17.900  -3.998  -4.290
  871   1HH2  ARG   4          HH11      ARG 109  14.804  -2.913  -5.395
  872   2HH2  ARG   4          HH12      ARG 109  15.890  -4.256  -5.269
  873    OH   TYR   5           OH       TYR 110  11.343   1.194  -4.851
  874    H    TYR   5           HN       TYR 110  15.764   3.734  -4.068
  875    HA   TYR   5           HA       TYR 110  17.475   5.184  -6.065
  876   1HB   TYR   5           HB2      TYR 110  15.241   5.153  -7.445
  877   2HB   TYR   5           HB1      TYR 110  16.286   3.737  -7.442
  878    HD1  TYR   5           HD2      TYR 110  15.745   1.809  -5.888
  879    HD2  TYR   5           HD1      TYR 110  13.024   5.066  -6.601
  880    HE1  TYR   5           HE2      TYR 110  13.871   0.427  -5.025
  881    HE2  TYR   5           HE1      TYR 110  11.139   3.676  -5.764
  882    HH   TYR   5           HH       TYR 110  11.593   0.869  -3.982
  883    H    VAL   6           HN       VAL 111  15.611   6.918  -7.096
  884    HA   VAL   6           HA       VAL 111  15.636   8.956  -5.054
  885    HB   VAL   6           HB       VAL 111  14.076   9.159  -7.630
  886   1HG1  VAL   6          HG11      VAL 111  14.188  10.993  -5.815
  887   2HG1  VAL   6          HG13      VAL 111  15.870  11.197  -6.304
  888   3HG1  VAL   6          HG12      VAL 111  14.573  11.468  -7.469
  889   1HG2  VAL   6          HG22      VAL 111  17.079   9.284  -7.251
  890   2HG2  VAL   6          HG21      VAL 111  16.187   8.146  -8.261
  891   3HG2  VAL   6          HG23      VAL 111  16.234   9.855  -8.690
  892    H    CYS   7           HN       CYS 112  13.920  10.018  -4.060
  893    HA   CYS   7           HA       CYS 112  11.369   8.477  -3.883
  894   1HB   CYS   7           HB2      CYS 112  12.117  10.781  -2.081
  895   2HB   CYS   7           HB1      CYS 112  11.042   9.424  -1.750
  896    H    GLU   8           HN       GLU 113  10.295   9.282  -5.747
  897    HA   GLU   8           HA       GLU 113  10.242  12.178  -6.210
  898   1HB   GLU   8           HB2      GLU 113   8.529  11.471  -8.013
  899   2HB   GLU   8           HB1      GLU 113  10.198  10.943  -8.215
  900   1HG   GLU   8           HG2      GLU 113   9.725   8.736  -7.557
  901   2HG   GLU   8           HG1      GLU 113   8.220   9.194  -6.759
  902    H    GLY   9           HN       GLY 114   9.244  11.585  -3.681
  903   1HA   GLY   9           HA2      GLY 114   6.347  11.479  -3.704
  904   2HA   GLY   9           HA1      GLY 114   7.357  11.955  -2.338
  905    HA   PRO  10           HA       PRO 115   5.621  15.951  -3.737
  906   1HB   PRO  10           HB2      PRO 115   6.584  17.269  -1.364
  907   2HB   PRO  10           HB1      PRO 115   4.918  16.793  -1.723
  908   1HG   PRO  10           HG2      PRO 115   6.722  15.591   0.201
  909   2HG   PRO  10           HG1      PRO 115   5.046  15.137  -0.145
  910   1HD   PRO  10           HD2      PRO 115   7.471  13.730  -0.911
  911   2HD   PRO  10           HD1      PRO 115   5.790  13.232  -1.184
  912    H    SER  11           HN       SER 116   8.421  14.741  -4.100
  913    HA   SER  11           HA       SER 116  10.209  17.063  -3.916
  914   1HB   SER  11           HB2      SER 116  11.047  14.730  -3.572
  915   2HB   SER  11           HB1      SER 116  10.624  14.357  -5.240
  916    HG   SER  11           HG       SER 116  12.169  16.626  -4.808
  917    H    HIS  12           HN       HIS 117   8.354  15.294  -6.313
  918    HA   HIS  12           HA       HIS 117   9.203  17.210  -8.453
  919   1HB   HIS  12           HB2      HIS 117   9.460  14.721  -8.834
  920   2HB   HIS  12           HB1      HIS 117   7.708  14.583  -8.722
  921    HD1  HIS  12           HD1      HIS 117   8.604  17.729 -10.296
  922    HD2  HIS  12           HD2      HIS 117   8.119  13.797 -11.591
  923    HE1  HIS  12           HE1      HIS 117   8.346  17.829 -12.815
  924    H    GLY  13           HN       GLY 118   7.435  18.074  -9.817
  925   1HA   GLY  13           HA2      GLY 118   4.712  17.771  -9.575
  926   2HA   GLY  13           HA1      GLY 118   5.109  18.806  -8.204
   
  No H/Q in entry =         926