*HEADER    DE NOVO PROTEIN                         14-DEC-03   1RVS              
*TITLE     STRUCTURE OF TRANSTHYRETIN IN AMYLOID FIBRILS DETERMINED BY           
*TITLE    2 SOLID-STATE MAGIC ANGLE SPINNING NMR                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: TRANSTHYRETIN;                                             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: RESIDUES 1-11;                                             
*COMPND   5 SYNONYM: PREALBUMIN, TBPA;                                           
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE SEQUENCE OF THE PEPTIDE IS NATURALLY              
*SOURCE   4 FOUND IN RATTUS NORVEGICUS (RAT). IT WAS SYNTHESIZED BY              
*SOURCE   5 STANDARD SOLID-PHASE METHODS AND HPLC PURIFICATION.                  
*KEYWDS    TRANSTHYRETIN, TTR, AMYLOID, FIBRIL                                   
*EXPDTA    NMR, 20 STRUCTURES                                                    
*AUTHOR    C.P.JARONIEC, C.E.MACPHEE, V.S.BAJAJ, M.T.MCMAHON,                    
*AUTHOR   2 C.M.DOBSON, R.G.GRIFFIN                                              
*REVDAT   1   20-JAN-04 1RVS    0                                                

# EXPERIMENTAL NMR AND DATABASE-DERIVED RESTRAINTS
# USED TO DETERMINE THE STRUCTURE OF TRANSTHYRETIN
# 105-115 IN AMYLOID FIBRILS

# PDB ID CODE: 1RVS
# RCSB ID CODE: RCSB021071  

# AMINO ACID SEQUENCE: YTIAALLSPYS

# CHEMICAL SHIFT ASSIGNMENTS
# FOR DETAILS SEE REF.: JARONIEC,C.P.;MACPHEE,C.E.;ASTROF,N.S.;
# DOBSON,C.M.; GRIFFIN,R.G. PROC. NATL. ACAD. SCI. USA
# 2002, 99:16748-16753.
#Atom	Residue
#shift	Seq	Residue	Atom	Atom	Shift/
#assign	code	Label	Name	Type	ppm
#------------------------------------------------
1	 1	TYR	C 	C	172.0
2	 1	TYR	CA 	C	56.3
3	 1	TYR	CB 	C	36.5
4	 1	TYR	CG 	C	124.5	
5	 1	TYR	CD1 	C	134.5/133.4 
6	 1	TYR	CD2 	C	134.5/133.4 	
7	 1	TYR	CE1 	C	118.7/117.8  
8	 1	TYR	CE2 	C	118.7/117.8 	 
9	 1	TYR	CZ 	C	160.0 	
10	 1	TYR	N 	N	39.2 	
11	 2	THR	C 	C	173.5 	
12	 2	THR	CA 	C	62.6	
13	 2	THR	CB 	C	72.5 	
14	 2	THR	CG2 	C	20.0 	
15	 2	THR	N 	N	117.0 	
16	 3	ILE	C 	C	174.1 	
17	 3	ILE	CA 	C	60.2 	 
18	 3	ILE	CB 	C	41.8 	 
19	 3	ILE	CG1 	C	28.2 
20	 3	ILE	CG2 	C	17.0 	
21	 3	ILE	CD1 	C	14.6 	
22	 3	ILE	N 	N	127.0 	
23	 4	ALA	C 	C	174.5 	 
24	 4	ALA	CA 	C	49.9
25	 4	ALA	CB 	C	22.1 	
26	 4	ALA	N 	N	128.0 	
27	 5	ALA	C 	C	173.3  
28	 5	ALA	CA 	C	50.3 	
29	 5	ALA	CB 	C	22.9 	
30	 5	ALA	N 	N	125.1 	
31	 6	LEU	C 	C	174.2 	 
32	 6	LEU	CA 	C	54.4 	
33	 6	LEU	CB 	C	45.5 	 
34	 6	LEU	CG 	C	29.4 	
35	 6	LEU	CD1 	C	23.9 	 
36	 6	LEU	CD2 	C	28.2 	
37	 6	LEU	N 	N	127.0 	
38	 7	LEU	C 	C	173.9 	 
39	 7	LEU	CA 	C	54.1 	
40	 7	LEU	CB 	C	44.3 	 
41	 7	LEU	CG 	C	29.9 	
42	 7	LEU	CD1 	C	27.7 	 
43	 7	LEU	CD2 	C	25.3 	
44	 7	LEU	N 	N	127.5 	
45	 8	SER	C 	C	173.6 	
46	 8	SER	CA 	C	55.4 	
47	 8	SER	CB 	C	63.2 	
48	 8	SER	N 	N	117.2 	
49	 9	PRO	C 	C	174.8 	 
50	 9	PRO	CA 	C	62.6 	 
51	 9	PRO	CB 	C	32.6 	
52	 9	PRO	CG 	C	28.0 	
53	 9	PRO	CD 	C	49.6 	 
54	 9	PRO	N 	N	135.8 	 
55	 10	TYR	C 	C	173.6 	
56	 10	TYR	CA 	C	57.7 	 	
57	 10	TYR	CB 	C	43.8 	 	 
58	 10	TYR	CG 	C	128.7 		 
59	 10	TYR	CD1 	C	133.6 	 
60	 10	TYR	CD2 	C	133.6 		 
61	 10	TYR	CE1 	C	118.3  	 
62	 10	TYR	CE2 	C	118.3 	 	
63	 10	TYR	CZ 	C	157.4 	 	 
64	 10	TYR	N 	N	127.3 
65	 11	SER	C 	C	N/A 	 	 
66	 11	SER	CA 	C	57.8 	 	 
67	 11	SER	CB 	C	N/A 	 	 
68	 11	SER	N 	N	N/A

# CARBON-NITROGEN DISTANCE RESTRAINTS IN CNS FORMAT
# FOR DETAILS SEE PRIMARY REFERENCE FOR DEPOSITED STRUCTURE AND
# JARONIEC,C.P.;MACPHEE,C.E.;ASTROF,N.S.;DOBSON,C.M.;
# GRIFFIN,R.G. PROC. NATL. ACAD. SCI. USA 2002, 99:16748-16753.
# AMINO ACID SEQUENCE: YTIAALLSPYS
# 1:Y105,2:T106,3:I107,4:A108,5:A109,6:L110,7:L111,8:S112,9:P113,10:Y114
# 11:S115

!tyr105 cb
assign (resid 1 and name cb) (resid 2 and name n) 3.3 0.33 0.33

!tyr105 cg
assign (resid 1 and name cg) (resid 1 and name n) 3.18 0.2 0.2
assign (resid 1 and name cg) (resid 2 and name n) 3.5 0.0 4.5

!thr106 cb
assign (resid 2 and name cb) (resid 3 and name n) 3.5 0.35 0.35

!thr106 cg
assign (resid 2 and name cg2) (resid 2 and name n) 3.6 0.36 0.36
assign (resid 2 and name cg2) (resid 3 and name n) 3.2 0.32 0.32

! i107 cb
assign (resid 3 and name cb)  (resid 4 and name n) 3.4 0.34 0.34

!i107 cg1
assign (resid 3 and name cg1) (resid 3 and name n) 3.1 0.31 0.31
assign (resid 3 and name cg1) (resid 4 and name n) 4.0 0.40 0.40

! i107 cg2
assign (resid 3 and name cg2) (resid 3 and name n) 3.8 0.38 0.38
assign (resid 3 and name cg2) (resid 4 and name n) 3.1 0.31 0.31

! i107 cd
assign (resid 3 and name cd1) (resid 3 and name n) 4.6 0.46 0.46
assign (resid 3 and name cd1) (resid 4 and name n) 5.7 0.57 0.57

! a108 cb
assign (resid 4 and name cb) (resid 5 and name n) 3.5 0.35 0.35

! ala109 cb
assign (resid 5 and name cb) (resid 6 and name n) 3.3 0.33 0.33

! leu110 cb
assign (resid 6 and name cb) (resid 7 and name n) 3.6 0.36 0.36

! leu110 cd1
assign (resid 6 and name cd1) (resid 6 and name n) 4.2 0.42 0.42
assign (resid 6 and name cd1) (resid 7 and name n) 3.4 0.34 0.34

!leu 111 cb
assign (resid 7 and name cb) (resid 8 and name n) 3.8 0.20 0.20

!leu 111 cg
assign (resid 7 and name cg) (resid 7 and name n) 3.0 0.30 0.30
assign (resid 7 and name cg) (resid 8 and name n) 4.6 0.46 0.46

! leu 111 cd1 
assign (resid 7 and name cd1) (resid 7 and name n) 3.5 0.0 4.5
assign (resid 7 and name cd1) (resid 8 and name n) 3.5 0.0 4.5

! leu 111 cd2
assign (resid 7 and name cd2) (resid 7 and name n) 3.2 0.32 0.32
assign (resid 7 and name cd2) (resid 8 and name n) 5.5 0.55 0.55

! pro 113 cb
assign (resid 9 and name cb) (resid 9 and name n) 2.4 0.24 0.24
assign (resid 9 and name cb) (resid 10 and name n) 3.7 0.37 0.37

! pro 113 cg
assign (resid 9 and name cg) (resid 9 and name n) 2.3 0.23 0.23
assign (resid 9 and name cg) (resid 10 and name n) 3.5 0.0 4.5

! pro 113 cd
assign (resid 9 and name cd) (resid 8 and name n) 3.2 0.32 0.32

! y 114 cg
assign (resid 10 and name cg) (resid 10 and name n) 2.8 0.0 5.2

! ala 108 co
assign (resid 4 and name c) (resid 6 and name n) 4.25 0.15 0.45

! leu 111 ca
assign (resid 7 and name ca) (resid 6 and name n) 4.56 0.12 0.62

! s112 co
assign (resid 8 and name c) (resid 10 and name n) 4.06 0.06 0.36

! s115 ca
assign (resid 11 and name ca) (resid 10 and name n) 5.0 0.5 1.8

# BACKBONE DIHEDRAL ANGLE RESTRAINTS IN CNS FORMAT
# FOR DETAILS SEE PRIMARY REFERENCE FOR DEPOSITED STRUCTURE
# AMINO ACID SEQUENCE: YTIAALLSPYS
# 1:Y105,2:T106,3:I107,4:A108,5:A109,6:L110,7:L111,8:S112,9:P113,10:Y114
# 11:S115

! Y105 psi
assign (resid 1 and name n) (resid 1 and name ca)
       (resid 1 and name c) (resid 2 and name n)           1.0   164.0 4.0  2

! T106 psi
assign (resid 2 and name n) (resid 2 and name ca)
       (resid 2 and name c) (resid 3 and name n)           1.0   115.0 25.0  2

! I107 psi
assign (resid 3 and name n) (resid 3 and name ca)
       (resid 3 and name c) (resid 4 and name n)           1.0   134.0 3.0  2

! A108 psi
assign (resid 4 and name n) (resid 4 and name ca)
       (resid 4 and name c) (resid 5 and name n)           1.0   130.0 10.0  2

! A109 psi
assign (resid 5 and name n) (resid 5 and name ca)
       (resid 5 and name c) (resid 6 and name n)           1.0   125.0 14.0  2

! L110 psi
assign (resid 6 and name n) (resid 6 and name ca)
       (resid 6 and name c) (resid 7 and name n)           1.0   120.0 16.0  2

! L111 psi
assign (resid 7 and name n) (resid 7 and name ca)
       (resid 7 and name c) (resid 8 and name n)           1.0   136.0 14.0  2

! S112 psi
assign (resid 8 and name n) (resid 8 and name ca)
       (resid 8 and name c) (resid 9 and name n)           2.0   127.5 18.5  2

! P113 psi
assign (resid 9 and name n) (resid 9 and name ca)
       (resid 9 and name c) (resid 10 and name n)           1.0   126.0 19.0  2

! Y114 psi
assign (resid 10 and name n) (resid 10 and name ca)
       (resid 10 and name c) (resid 11 and name n)          1.0   138.0 15.0  2

! T106 phi
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 19.0  2

! I107 phi 
assign (resid 2 and name c)  (resid 3 and name n)
       (resid 3 and name ca) (resid 3 and name c)          1.0  -124.0 19.0  2

! A108 phi 
assign (resid 3 and name c)  (resid 4 and name n)
       (resid 4 and name ca) (resid 4 and name c)          1.0  -118.5 20.5  2

! A109 phi 
assign (resid 4 and name c)  (resid 5 and name n)
       (resid 5 and name ca) (resid 5 and name c)          1.0  -129.0 12.0  2

! L110 phi 
assign (resid 5 and name c)  (resid 6 and name n)
       (resid 6 and name ca) (resid 6 and name c)          1.0  -115.5 14.5  2

! L111 phi 
assign (resid 6 and name c)  (resid 7 and name n)
       (resid 7 and name ca) (resid 7 and name c)          1.0  -120.0 20.0  2

! S112 phi 
assign (resid 7 and name c)  (resid 8 and name n)
       (resid 8 and name ca) (resid 8 and name c)          1.0  -116.0 15.0  2

! P113 phi 
assign (resid 8 and name c)  (resid 9 and name n)
       (resid 9 and name ca) (resid 9 and name c)          1.0  -81.0 31.0  2

! Y114 phi
assign (resid 9 and name c)  (resid 10 and name n)
       (resid 10 and name ca) (resid 10 and name c)        1.0  -120.0 19.0  2

# DATABASE-DERIVED ROTAMER RESTRAINTS FOR TYR AND LEU SIDE-CHAINS IN CNS FORMAT
# BASED ON REF.: DUNBRACK, R.L. AND KARPLUS, M.J., J.MOL.BIOL. 1993, 203:543-574

! Y105 chi1
assign (resid 1 and name n) (resid 1 and name ca)
       (resid 1 and name cb) (resid 1 and name cg)	  1.0  -150.0  90.0  2

! Y105 chi2
assign (resid 1 and name ca) (resid 1 and name cb)
	(resid 1 and name cg) (resid 1 and name cd1)	  1.0  90.0    30.0 2

! L110 chi1
assign (resid 6 and name n) (resid 6 and name ca)
       (resid 6 and name cb) (resid 6 and name cg)	  1.0  -150.0  90.0  2

! L110 chi2
assign (resid 6 and name ca) (resid 6 and name cb)
	(resid 6 and name cg) (resid 6 and name cd1)	  1.0  60.0    60.0 2

! L111 chi1
assign (resid 7 and name n) (resid 7 and name ca)
       (resid 7 and name cb) (resid 7 and name cg)	  1.0  -150.0  90.0  2

! L111 chi2
assign (resid 7 and name ca) (resid 7 and name cb)
	(resid 7 and name cg) (resid 7 and name cd1)	  1.0  180.0    60.0 2

! Y114 chi1
assign (resid 10 and name n) (resid 10 and name ca)
       (resid 10 and name cb) (resid 10 and name cg)	  1.0  -150.0  90.0  2

! Y114 chi2
assign (resid 10 and name ca) (resid 10 and name cb)
	(resid 10 and name cg) (resid 10 and name cd1)	  1.0  90.0   30.0 2


  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    TYR   1          1H        TYR   1 -16.610  -1.608  -1.714
    2   2H    TYR   1          2H        TYR   1 -17.533  -2.428  -0.522
    3   3H    TYR   1          3H        TYR   1 -16.124  -3.160  -1.174
    4    HA   TYR   1           HA       TYR   1 -16.380  -0.929   0.694
    5   1HB   TYR   1          2HB       TYR   1 -15.283  -3.674   0.609
    6   2HB   TYR   1          1HB       TYR   1 -14.300  -2.494   1.469
    7    HD1  TYR   1           1HD      TYR   1 -17.400  -4.411   1.488
    8    HD2  TYR   1           2HD      TYR   1 -15.172  -1.379   3.476
    9    HE1  TYR   1           1HE      TYR   1 -18.840  -4.657   3.467
   10    HE2  TYR   1           2HE      TYR   1 -16.604  -1.619   5.459
   11    HH   TYR   1           HH       TYR   1 -19.528  -3.369   5.420
   12    H    THR   2           H        THR   2 -14.303   0.103   1.287
   13    HA   THR   2           HA       THR   2 -12.561   0.445  -1.067
   14    HB   THR   2           HB       THR   2 -13.089   2.585   0.990
   15    HG1  THR   2           1HG      THR   2 -15.068   2.235   0.090
   16   1HG2  THR   2          1HG2      THR   2 -12.396   4.113  -0.750
   17   2HG2  THR   2          2HG2      THR   2 -12.154   2.766  -1.863
   18   3HG2  THR   2          3HG2      THR   2 -11.134   2.923  -0.434
   19    H    ILE   3           H        ILE   3 -10.435   0.151  -0.772
   20    HA   ILE   3           HA       ILE   3  -9.324   0.299   1.926
   21    HB   ILE   3           HB       ILE   3  -9.227  -2.144   0.177
   22   1HG1  ILE   3          2HG1      ILE   3  -9.770  -1.781   3.125
   23   2HG1  ILE   3          1HG1      ILE   3 -11.020  -1.854   1.887
   24   1HG2  ILE   3          1HG2      ILE   3  -6.910  -1.594   0.833
   25   2HG2  ILE   3          2HG2      ILE   3  -7.490  -3.069   1.603
   26   3HG2  ILE   3          3HG2      ILE   3  -7.414  -1.566   2.522
   27   1HD1  ILE   3          1HD1      ILE   3  -9.148  -4.097   1.832
   28   2HD1  ILE   3          2HD1      ILE   3 -10.909  -4.078   1.743
   29   3HD1  ILE   3          3HD1      ILE   3 -10.104  -3.973   3.309
   30    H    ALA   4           H        ALA   4  -7.286   0.991   2.039
   31    HA   ALA   4           HA       ALA   4  -5.957   1.624  -0.513
   32   1HB   ALA   4          1HB       ALA   4  -4.935   3.132   1.718
   33   2HB   ALA   4          2HB       ALA   4  -6.685   3.314   1.584
   34   3HB   ALA   4          3HB       ALA   4  -5.651   3.701   0.209
   35    H    ALA   5           H        ALA   5  -3.852   1.098  -0.831
   36    HA   ALA   5           HA       ALA   5  -2.360  -0.148   1.367
   37   1HB   ALA   5          1HB       ALA   5  -1.607  -1.695  -0.757
   38   2HB   ALA   5          2HB       ALA   5  -3.330  -1.468  -1.059
   39   3HB   ALA   5          3HB       ALA   5  -2.786  -2.158   0.470
   40    H    LEU   6           H        LEU   6  -0.268   0.436   1.435
   41    HA   LEU   6           HA       LEU   6   0.867   1.772  -0.931
   42   1HB   LEU   6          2HB       LEU   6   0.281   3.467   0.689
   43   2HB   LEU   6          1HB       LEU   6   1.114   2.592   1.960
   44    HG   LEU   6           HG       LEU   6   3.262   2.971   0.752
   45   1HD1  LEU   6          1HD1      LEU   6   3.102   3.519  -1.404
   46   2HD1  LEU   6          2HD1      LEU   6   2.732   5.150  -0.846
   47   3HD1  LEU   6          3HD1      LEU   6   1.424   4.034  -1.237
   48   1HD2  LEU   6          1HD2      LEU   6   2.268   4.464   2.580
   49   2HD2  LEU   6          2HD2      LEU   6   1.893   5.591   1.276
   50   3HD2  LEU   6          3HD2      LEU   6   3.567   5.134   1.593
   51    H    LEU   7           H        LEU   7   2.664   0.852  -1.636
   52    HA   LEU   7           HA       LEU   7   4.399  -0.540   0.289
   53   1HB   LEU   7          2HB       LEU   7   3.613  -1.527  -2.469
   54   2HB   LEU   7          1HB       LEU   7   4.754  -2.316  -1.397
   55    HG   LEU   7           HG       LEU   7   1.797  -1.967  -0.904
   56   1HD1  LEU   7          1HD1      LEU   7   1.481  -4.054  -1.661
   57   2HD1  LEU   7          2HD1      LEU   7   2.996  -4.643  -0.978
   58   3HD1  LEU   7          3HD1      LEU   7   2.997  -3.786  -2.519
   59   1HD2  LEU   7          1HD2      LEU   7   3.334  -1.854   1.123
   60   2HD2  LEU   7          2HD2      LEU   7   3.719  -3.539   0.785
   61   3HD2  LEU   7          3HD2      LEU   7   2.059  -3.070   1.150
   62    H    SER   8           H        SER   8   6.389   0.365   0.267
   63    HA   SER   8           HA       SER   8   7.373   1.480  -2.262
   64   1HB   SER   8          2HB       SER   8   6.795   2.953  -0.016
   65   2HB   SER   8          1HB       SER   8   8.516   2.628   0.193
   66    HG   SER   8           HG       SER   8   7.412   4.436  -1.356
   67    HA   PRO   9           HA       PRO   9  10.386  -1.717  -1.279
   68   1HB   PRO   9          2HB       PRO   9  11.359  -1.874  -3.798
   69   2HB   PRO   9          1HB       PRO   9   9.843  -2.643  -3.313
   70   1HG   PRO   9          2HG       PRO   9  10.283  -0.070  -4.774
   71   2HG   PRO   9          1HG       PRO   9   9.064  -1.326  -5.057
   72   1HD   PRO   9          2HD       PRO   9   8.551   0.999  -3.723
   73   2HD   PRO   9          1HD       PRO   9   7.671  -0.513  -3.426
   74    H    TYR  10           H        TYR  10  12.521  -1.612  -0.791
   75    HA   TYR  10           HA       TYR  10  14.054   0.711  -1.739
   76   1HB   TYR  10          2HB       TYR  10  13.709  -0.247   1.097
   77   2HB   TYR  10          1HB       TYR  10  15.102   0.712   0.612
   78    HD1  TYR  10           1HD      TYR  10  11.900   0.878   1.976
   79    HD2  TYR  10           2HD      TYR  10  14.443   2.917  -0.759
   80    HE1  TYR  10           1HE      TYR  10  10.590   2.933   2.299
   81    HE2  TYR  10           2HE      TYR  10  13.139   4.978  -0.444
   82    HH   TYR  10           HH       TYR  10  10.183   5.016   1.466
   83    H    SER  11           H        SER  11  16.340   0.413  -1.782
   84    HA   SER  11           HA       SER  11  17.148  -2.422  -1.763
   85   1HB   SER  11          2HB       SER  11  17.394  -0.375  -3.804
   86   2HB   SER  11          1HB       SER  11  18.970  -1.039  -3.378
   87    HG   SER  11           HG       SER  11  16.675  -2.509  -4.174
  Start of MODEL    2
    1   1H    TYR   1          1H        TYR   1 -15.817  -2.816  -0.964
    2   2H    TYR   1          2H        TYR   1 -17.132  -1.729  -1.149
    3   3H    TYR   1          3H        TYR   1 -17.092  -2.811   0.182
    4    HA   TYR   1           HA       TYR   1 -16.429  -0.345   0.435
    5   1HB   TYR   1          2HB       TYR   1 -15.433  -2.868   1.641
    6   2HB   TYR   1          1HB       TYR   1 -14.556  -1.402   2.068
    7    HD1  TYR   1           1HD      TYR   1 -18.063  -2.686   1.859
    8    HD2  TYR   1           2HD      TYR   1 -15.290  -0.172   3.883
    9    HE1  TYR   1           1HE      TYR   1 -19.777  -2.157   3.539
   10    HE2  TYR   1           2HE      TYR   1 -16.999   0.362   5.571
   11    HH   TYR   1           HH       TYR   1 -19.926   0.220   5.334
   12    H    THR   2           H        THR   2 -14.321   0.776   0.860
   13    HA   THR   2           HA       THR   2 -12.544   0.356  -1.436
   14    HB   THR   2           HB       THR   2 -12.453   2.774   0.334
   15    HG1  THR   2           1HG      THR   2 -14.581   2.751  -0.137
   16   1HG2  THR   2          1HG2      THR   2 -11.605   2.085  -2.402
   17   2HG2  THR   2          2HG2      THR   2 -10.869   3.164  -1.218
   18   3HG2  THR   2          3HG2      THR   2 -12.261   3.704  -2.158
   19    H    ILE   3           H        ILE   3 -10.372   0.036  -1.224
   20    HA   ILE   3           HA       ILE   3  -9.243  -0.024   1.485
   21    HB   ILE   3           HB       ILE   3  -9.215  -2.265  -0.512
   22   1HG1  ILE   3          2HG1      ILE   3  -9.443  -2.503   2.459
   23   2HG1  ILE   3          1HG1      ILE   3 -10.822  -1.917   1.535
   24   1HG2  ILE   3          1HG2      ILE   3  -6.890  -1.979  -0.029
   25   2HG2  ILE   3          2HG2      ILE   3  -7.468  -3.344   0.926
   26   3HG2  ILE   3          3HG2      ILE   3  -7.216  -1.776   1.691
   27   1HD1  ILE   3          1HD1      ILE   3 -10.836  -3.958   0.228
   28   2HD1  ILE   3          2HD1      ILE   3 -10.945  -4.315   1.951
   29   3HD1  ILE   3          3HD1      ILE   3  -9.418  -4.542   1.099
   30    H    ALA   4           H        ALA   4  -7.183   0.645   1.670
   31    HA   ALA   4           HA       ALA   4  -5.664   1.167  -0.790
   32   1HB   ALA   4          1HB       ALA   4  -6.819   3.240  -0.066
   33   2HB   ALA   4          2HB       ALA   4  -5.061   3.374  -0.067
   34   3HB   ALA   4          3HB       ALA   4  -5.928   3.161   1.454
   35    H    ALA   5           H        ALA   5  -3.548   0.714  -0.678
   36    HA   ALA   5           HA       ALA   5  -2.271   0.392   1.935
   37   1HB   ALA   5          1HB       ALA   5  -1.201  -1.750   0.864
   38   2HB   ALA   5          2HB       ALA   5  -2.684  -1.757  -0.089
   39   3HB   ALA   5          3HB       ALA   5  -2.767  -1.834   1.670
   40    H    LEU   6           H        LEU   6  -0.299   1.290   1.954
   41    HA   LEU   6           HA       LEU   6   0.900   1.997  -0.635
   42   1HB   LEU   6          2HB       LEU   6   0.350   3.855   0.893
   43   2HB   LEU   6          1HB       LEU   6   1.420   3.163   2.097
   44    HG   LEU   6           HG       LEU   6   3.345   3.540   0.653
   45   1HD1  LEU   6          1HD1      LEU   6   3.086   3.681  -1.543
   46   2HD1  LEU   6          2HD1      LEU   6   2.330   5.259  -1.325
   47   3HD1  LEU   6          3HD1      LEU   6   1.335   3.802  -1.369
   48   1HD2  LEU   6          1HD2      LEU   6   3.404   5.950   0.758
   49   2HD2  LEU   6          2HD2      LEU   6   2.582   5.319   2.185
   50   3HD2  LEU   6          3HD2      LEU   6   1.645   6.021   0.865
   51    H    LEU   7           H        LEU   7   2.612   0.902  -1.291
   52    HA   LEU   7           HA       LEU   7   4.460  -0.194   0.716
   53   1HB   LEU   7          2HB       LEU   7   3.480  -1.612  -1.778
   54   2HB   LEU   7          1HB       LEU   7   4.693  -2.230  -0.673
   55    HG   LEU   7           HG       LEU   7   1.777  -1.771  -0.046
   56   1HD1  LEU   7          1HD1      LEU   7   1.546  -4.112  -0.003
   57   2HD1  LEU   7          2HD1      LEU   7   3.290  -4.367  -0.069
   58   3HD1  LEU   7          3HD1      LEU   7   2.433  -3.752  -1.483
   59   1HD2  LEU   7          1HD2      LEU   7   3.433  -1.326   1.829
   60   2HD2  LEU   7          2HD2      LEU   7   3.821  -3.043   1.750
   61   3HD2  LEU   7          3HD2      LEU   7   2.181  -2.526   2.142
   62    H    SER   8           H        SER   8   6.457   0.661   0.403
   63    HA   SER   8           HA       SER   8   7.174   1.503  -2.315
   64   1HB   SER   8          2HB       SER   8   7.591   2.709   0.353
   65   2HB   SER   8          1HB       SER   8   8.968   2.795  -0.746
   66    HG   SER   8           HG       SER   8   7.706   4.585  -1.111
   67    HA   PRO   9           HA       PRO   9   9.908  -2.051  -1.862
   68   1HB   PRO   9          2HB       PRO   9  10.524  -1.298  -4.651
   69   2HB   PRO   9          1HB       PRO   9   9.946  -2.836  -4.004
   70   1HG   PRO   9          2HG       PRO   9   8.347  -1.224  -5.432
   71   2HG   PRO   9          1HG       PRO   9   7.731  -2.190  -4.078
   72   1HD   PRO   9          2HD       PRO   9   8.385   0.728  -4.183
   73   2HD   PRO   9          1HD       PRO   9   7.039  -0.100  -3.371
   74    H    TYR  10           H        TYR  10  12.071  -2.209  -1.493
   75    HA   TYR  10           HA       TYR  10  13.721   0.155  -2.099
   76   1HB   TYR  10          2HB       TYR  10  13.339  -1.333   0.443
   77   2HB   TYR  10          1HB       TYR  10  14.976  -0.801   0.074
   78    HD1  TYR  10           1HD      TYR  10  11.515   0.348   0.664
   79    HD2  TYR  10           2HD      TYR  10  15.591   1.491   0.250
   80    HE1  TYR  10           1HE      TYR  10  10.963   2.594   1.503
   81    HE2  TYR  10           2HE      TYR  10  15.052   3.739   1.087
   82    HH   TYR  10           HH       TYR  10  13.112   5.220   1.276
   83    H    SER  11           H        SER  11  15.556  -0.227  -3.175
   84    HA   SER  11           HA       SER  11  16.603  -2.976  -3.231
   85   1HB   SER  11          2HB       SER  11  17.108  -2.712  -5.623
   86   2HB   SER  11          1HB       SER  11  15.379  -2.539  -5.321
   87    HG   SER  11           HG       SER  11  16.368  -0.922  -6.735
  Start of MODEL    3
    1   1H    TYR   1          1H        TYR   1 -17.150   0.701   2.171
    2   2H    TYR   1          2H        TYR   1 -17.062  -0.009   3.730
    3   3H    TYR   1          3H        TYR   1 -16.158  -0.673   2.431
    4    HA   TYR   1           HA       TYR   1 -15.785   2.082   3.356
    5   1HB   TYR   1          2HB       TYR   1 -14.824  -0.507   4.502
    6   2HB   TYR   1          1HB       TYR   1 -13.720   0.863   4.494
    7    HD1  TYR   1           1HD      TYR   1 -16.520  -0.683   6.125
    8    HD2  TYR   1           2HD      TYR   1 -14.451   3.003   5.642
    9    HE1  TYR   1           1HE      TYR   1 -17.577   0.173   8.175
   10    HE2  TYR   1           2HE      TYR   1 -15.502   3.869   7.689
   11    HH   TYR   1           HH       TYR   1 -17.436   3.476   9.075
   12    H    THR   2           H        THR   2 -13.503   2.724   2.877
   13    HA   THR   2           HA       THR   2 -12.737   1.674   0.246
   14    HB   THR   2           HB       THR   2 -11.949   4.265   1.596
   15    HG1  THR   2           1HG      THR   2 -13.538   5.185   0.493
   16   1HG2  THR   2          1HG2      THR   2 -11.638   4.661  -1.072
   17   2HG2  THR   2          2HG2      THR   2 -11.075   2.999  -0.888
   18   3HG2  THR   2          3HG2      THR   2 -10.335   4.291   0.059
   19    H    ILE   3           H        ILE   3 -10.970   0.474   0.034
   20    HA   ILE   3           HA       ILE   3  -9.072   0.386   2.274
   21    HB   ILE   3           HB       ILE   3  -9.801  -1.643   0.183
   22   1HG1  ILE   3          2HG1      ILE   3  -9.541  -1.897   3.176
   23   2HG1  ILE   3          1HG1      ILE   3 -11.031  -1.405   2.379
   24   1HG2  ILE   3          1HG2      ILE   3  -7.434  -1.766   0.153
   25   2HG2  ILE   3          2HG2      ILE   3  -7.977  -3.067   1.213
   26   3HG2  ILE   3          3HG2      ILE   3  -7.330  -1.580   1.904
   27   1HD1  ILE   3          1HD1      ILE   3 -10.933  -3.556   1.096
   28   2HD1  ILE   3          2HD1      ILE   3 -11.211  -3.716   2.830
   29   3HD1  ILE   3          3HD1      ILE   3  -9.612  -4.039   2.158
   30    H    ALA   4           H        ALA   4  -6.962   0.771   2.020
   31    HA   ALA   4           HA       ALA   4  -5.961   1.348  -0.686
   32   1HB   ALA   4          1HB       ALA   4  -5.902   3.517  -0.184
   33   2HB   ALA   4          2HB       ALA   4  -4.616   3.133   0.959
   34   3HB   ALA   4          3HB       ALA   4  -6.290   3.208   1.508
   35    H    ALA   5           H        ALA   5  -3.925   0.659  -1.110
   36    HA   ALA   5           HA       ALA   5  -2.303  -0.339   1.128
   37   1HB   ALA   5          1HB       ALA   5  -1.710  -2.120  -0.863
   38   2HB   ALA   5          2HB       ALA   5  -3.445  -1.889  -1.070
   39   3HB   ALA   5          3HB       ALA   5  -2.805  -2.422   0.485
   40    H    LEU   6           H        LEU   6  -0.351   0.533   1.106
   41    HA   LEU   6           HA       LEU   6   0.853   1.255  -1.481
   42   1HB   LEU   6          2HB       LEU   6   0.015   3.275  -0.378
   43   2HB   LEU   6          1HB       LEU   6   0.931   2.878   1.064
   44    HG   LEU   6           HG       LEU   6   3.028   3.159  -0.191
   45   1HD1  LEU   6          1HD1      LEU   6   3.066   3.994  -2.427
   46   2HD1  LEU   6          2HD1      LEU   6   1.308   4.145  -2.460
   47   3HD1  LEU   6          3HD1      LEU   6   2.056   2.548  -2.408
   48   1HD2  LEU   6          1HD2      LEU   6   2.841   5.619  -0.526
   49   2HD2  LEU   6          2HD2      LEU   6   2.210   5.055   1.022
   50   3HD2  LEU   6          3HD2      LEU   6   1.099   5.474  -0.283
   51    H    LEU   7           H        LEU   7   2.819   0.437  -1.789
   52    HA   LEU   7           HA       LEU   7   4.380  -0.403   0.564
   53   1HB   LEU   7          2HB       LEU   7   4.079  -1.884  -2.065
   54   2HB   LEU   7          1HB       LEU   7   5.124  -2.371  -0.743
   55    HG   LEU   7           HG       LEU   7   2.108  -2.269  -0.694
   56   1HD1  LEU   7          1HD1      LEU   7   2.947  -4.810  -0.048
   57   2HD1  LEU   7          2HD1      LEU   7   4.050  -4.333  -1.337
   58   3HD1  LEU   7          3HD1      LEU   7   2.308  -4.290  -1.607
   59   1HD2  LEU   7          1HD2      LEU   7   3.129  -1.624   1.463
   60   2HD2  LEU   7          2HD2      LEU   7   4.008  -3.152   1.473
   61   3HD2  LEU   7          3HD2      LEU   7   2.245  -3.147   1.545
   62    H    SER   8           H        SER   8   6.306   0.652   0.654
   63    HA   SER   8           HA       SER   8   7.368   1.800  -1.813
   64   1HB   SER   8          2HB       SER   8   8.538   3.366  -0.464
   65   2HB   SER   8          1HB       SER   8   6.932   3.238   0.251
   66    HG   SER   8           HG       SER   8   7.795   1.865   1.825
   67    HA   PRO   9           HA       PRO   9  10.275  -1.620  -1.464
   68   1HB   PRO   9          2HB       PRO   9  11.016  -1.558  -4.051
   69   2HB   PRO   9          1HB       PRO   9   9.472  -2.246  -3.536
   70   1HG   PRO   9          2HG       PRO   9  10.048   0.449  -4.704
   71   2HG   PRO   9          1HG       PRO   9   8.719  -0.666  -5.069
   72   1HD   PRO   9          2HD       PRO   9   8.468   1.493  -3.411
   73   2HD   PRO   9          1HD       PRO   9   7.485   0.022  -3.263
   74    H    TYR  10           H        TYR  10  12.383  -1.562  -0.956
   75    HA   TYR  10           HA       TYR  10  13.979   0.743  -1.860
   76   1HB   TYR  10          2HB       TYR  10  13.702  -0.436   0.885
   77   2HB   TYR  10          1HB       TYR  10  15.206   0.353   0.418
   78    HD1  TYR  10           1HD      TYR  10  11.942   0.830   1.724
   79    HD2  TYR  10           2HD      TYR  10  15.001   2.766  -0.511
   80    HE1  TYR  10           1HE      TYR  10  10.955   3.014   2.277
   81    HE2  TYR  10           2HE      TYR  10  14.023   4.955   0.035
   82    HH   TYR  10           HH       TYR  10  11.916   5.912   0.727
   83    H    SER  11           H        SER  11  15.755   0.196  -2.938
   84    HA   SER  11           HA       SER  11  17.471  -1.013  -3.810
   85   1HB   SER  11          2HB       SER  11  18.837  -2.187  -2.330
   86   2HB   SER  11          1HB       SER  11  17.962  -1.106  -1.247
   87    HG   SER  11           HG       SER  11  16.776  -2.764  -0.519
  Start of MODEL    4
    1   1H    TYR   1          1H        TYR   1 -17.245  -0.226  -0.139
    2   2H    TYR   1          2H        TYR   1 -17.528  -1.276   1.189
    3   3H    TYR   1          3H        TYR   1 -16.344  -1.676   0.013
    4    HA   TYR   1           HA       TYR   1 -16.215   0.746   1.665
    5   1HB   TYR   1          2HB       TYR   1 -15.412  -2.084   2.224
    6   2HB   TYR   1          1HB       TYR   1 -14.414  -0.775   2.847
    7    HD1  TYR   1           1HD      TYR   1 -17.293  -2.782   3.408
    8    HD2  TYR   1           2HD      TYR   1 -15.610   1.032   4.254
    9    HE1  TYR   1           1HE      TYR   1 -18.820  -2.540   5.321
   10    HE2  TYR   1           2HE      TYR   1 -17.130   1.284   6.171
   11    HH   TYR   1           HH       TYR   1 -18.513   0.084   7.600
   12    H    THR   2           H        THR   2 -13.948   1.492   1.795
   13    HA   THR   2           HA       THR   2 -12.526   0.937  -0.724
   14    HB   THR   2           HB       THR   2 -12.321   3.441   0.954
   15    HG1  THR   2           1HG      THR   2 -14.442   3.105   0.052
   16   1HG2  THR   2          1HG2      THR   2 -11.286   4.463  -0.890
   17   2HG2  THR   2          2HG2      THR   2 -11.664   3.106  -1.953
   18   3HG2  THR   2          3HG2      THR   2 -10.469   2.916  -0.670
   19    H    ILE   3           H        ILE   3 -10.443   0.296  -0.671
   20    HA   ILE   3           HA       ILE   3  -9.120   0.212   1.960
   21    HB   ILE   3           HB       ILE   3  -9.213  -1.886  -0.187
   22   1HG1  ILE   3          2HG1      ILE   3  -9.432  -2.253   2.782
   23   2HG1  ILE   3          1HG1      ILE   3 -10.808  -1.675   1.848
   24   1HG2  ILE   3          1HG2      ILE   3  -7.030  -1.321   1.741
   25   2HG2  ILE   3          2HG2      ILE   3  -6.967  -2.069   0.144
   26   3HG2  ILE   3          3HG2      ILE   3  -7.513  -3.006   1.536
   27   1HD1  ILE   3          1HD1      ILE   3 -10.833  -3.677   0.539
   28   2HD1  ILE   3          2HD1      ILE   3 -10.810  -4.116   2.249
   29   3HD1  ILE   3          3HD1      ILE   3  -9.336  -4.235   1.287
   30    H    ALA   4           H        ALA   4  -7.048   0.818   2.100
   31    HA   ALA   4           HA       ALA   4  -5.759   1.760  -0.380
   32   1HB   ALA   4          1HB       ALA   4  -5.595   2.906   2.403
   33   2HB   ALA   4          2HB       ALA   4  -6.372   3.634   0.997
   34   3HB   ALA   4          3HB       ALA   4  -4.619   3.446   1.037
   35    H    ALA   5           H        ALA   5  -3.899   0.829  -0.907
   36    HA   ALA   5           HA       ALA   5  -2.268  -0.395   1.213
   37   1HB   ALA   5          1HB       ALA   5  -1.734  -2.241  -0.393
   38   2HB   ALA   5          2HB       ALA   5  -3.028  -1.633  -1.425
   39   3HB   ALA   5          3HB       ALA   5  -3.398  -2.230   0.193
   40    H    LEU   6           H        LEU   6  -0.442   0.741   1.267
   41    HA   LEU   6           HA       LEU   6   0.801   1.505  -1.294
   42   1HB   LEU   6          2HB       LEU   6   0.040   3.475  -0.120
   43   2HB   LEU   6          1HB       LEU   6   0.838   2.955   1.351
   44    HG   LEU   6           HG       LEU   6   3.015   3.312   0.367
   45   1HD1  LEU   6          1HD1      LEU   6   2.925   4.534  -1.959
   46   2HD1  LEU   6          2HD1      LEU   6   1.432   3.610  -2.134
   47   3HD1  LEU   6          3HD1      LEU   6   2.960   2.773  -1.855
   48   1HD2  LEU   6          1HD2      LEU   6   3.006   5.668   0.260
   49   2HD2  LEU   6          2HD2      LEU   6   1.674   5.233   1.331
   50   3HD2  LEU   6          3HD2      LEU   6   1.346   5.712  -0.335
   51    H    LEU   7           H        LEU   7   2.607   0.443  -1.702
   52    HA   LEU   7           HA       LEU   7   4.308  -0.389   0.556
   53   1HB   LEU   7          2HB       LEU   7   3.816  -1.875  -2.041
   54   2HB   LEU   7          1HB       LEU   7   4.920  -2.383  -0.779
   55    HG   LEU   7           HG       LEU   7   1.915  -2.220  -0.570
   56   1HD1  LEU   7          1HD1      LEU   7   2.615  -4.126  -1.846
   57   2HD1  LEU   7          2HD1      LEU   7   2.122  -4.671  -0.242
   58   3HD1  LEU   7          3HD1      LEU   7   3.834  -4.541  -0.642
   59   1HD2  LEU   7          1HD2      LEU   7   2.077  -2.255   1.644
   60   2HD2  LEU   7          2HD2      LEU   7   3.805  -1.947   1.482
   61   3HD2  LEU   7          3HD2      LEU   7   3.212  -3.602   1.589
   62    H    SER   8           H        SER   8   6.257   0.632   0.516
   63    HA   SER   8           HA       SER   8   7.242   1.577  -2.080
   64   1HB   SER   8          2HB       SER   8   6.783   3.034   0.213
   65   2HB   SER   8          1HB       SER   8   8.514   2.707   0.309
   66    HG   SER   8           HG       SER   8   7.215   3.771  -1.978
   67    HA   PRO   9           HA       PRO   9  10.355  -1.539  -1.164
   68   1HB   PRO   9          2HB       PRO   9  10.912  -2.098  -3.719
   69   2HB   PRO   9          1HB       PRO   9   9.415  -2.657  -2.963
   70   1HG   PRO   9          2HG       PRO   9   9.858  -0.360  -4.820
   71   2HG   PRO   9          1HG       PRO   9   8.507  -1.504  -4.755
   72   1HD   PRO   9          2HD       PRO   9   8.490   1.056  -3.677
   73   2HD   PRO   9          1HD       PRO   9   7.393  -0.257  -3.208
   74    H    TYR  10           H        TYR  10  12.547  -1.379  -1.022
   75    HA   TYR  10           HA       TYR  10  13.913   0.687  -2.588
   76   1HB   TYR  10          2HB       TYR  10  13.364   0.844   0.219
   77   2HB   TYR  10          1HB       TYR  10  15.103   0.691  -0.013
   78    HD1  TYR  10           1HD      TYR  10  12.139   2.731  -0.858
   79    HD2  TYR  10           2HD      TYR  10  16.387   2.494  -0.876
   80    HE1  TYR  10           1HE      TYR  10  12.263   5.122  -1.420
   81    HE2  TYR  10           2HE      TYR  10  16.524   4.885  -1.436
   82    HH   TYR  10           HH       TYR  10  15.356   6.816  -1.599
   83    H    SER  11           H        SER  11  16.016   0.232  -3.127
   84    HA   SER  11           HA       SER  11  17.074  -2.356  -2.201
   85   1HB   SER  11          2HB       SER  11  17.762  -1.338  -4.924
   86   2HB   SER  11          1HB       SER  11  17.648  -2.999  -4.344
   87    HG   SER  11           HG       SER  11  15.812  -2.873  -5.407
  Start of MODEL    5
    1   1H    TYR   1          1H        TYR   1 -17.683   0.477   0.262
    2   2H    TYR   1          2H        TYR   1 -17.827  -0.707   1.495
    3   3H    TYR   1          3H        TYR   1 -16.818  -0.997   0.139
    4    HA   TYR   1           HA       TYR   1 -16.345   1.318   1.846
    5   1HB   TYR   1          2HB       TYR   1 -15.875  -1.572   2.464
    6   2HB   TYR   1          1HB       TYR   1 -14.669  -0.394   2.972
    7    HD1  TYR   1           1HD      TYR   1 -18.234  -1.339   3.296
    8    HD2  TYR   1           2HD      TYR   1 -15.026   0.973   4.870
    9    HE1  TYR   1           1HE      TYR   1 -19.588  -0.825   5.284
   10    HE2  TYR   1           2HE      TYR   1 -16.372   1.492   6.864
   11    HH   TYR   1           HH       TYR   1 -18.419   0.245   8.079
   12    H    THR   2           H        THR   2 -14.049   1.858   1.794
   13    HA   THR   2           HA       THR   2 -12.751   0.924  -0.681
   14    HB   THR   2           HB       THR   2 -12.598   3.674   0.567
   15    HG1  THR   2           1HG      THR   2 -14.603   3.180  -0.477
   16   1HG2  THR   2          1HG2      THR   2 -10.998   4.237  -0.857
   17   2HG2  THR   2          2HG2      THR   2 -11.807   3.438  -2.205
   18   3HG2  THR   2          3HG2      THR   2 -10.765   2.511  -1.126
   19    H    ILE   3           H        ILE   3 -10.666   0.293  -0.588
   20    HA   ILE   3           HA       ILE   3  -9.183   0.734   1.910
   21    HB   ILE   3           HB       ILE   3  -9.671  -1.889   0.534
   22   1HG1  ILE   3          2HG1      ILE   3  -9.592  -1.154   3.459
   23   2HG1  ILE   3          1HG1      ILE   3 -11.053  -1.091   2.477
   24   1HG2  ILE   3          1HG2      ILE   3  -7.279  -1.098   2.164
   25   2HG2  ILE   3          2HG2      ILE   3  -7.338  -1.978   0.636
   26   3HG2  ILE   3          3HG2      ILE   3  -7.853  -2.766   2.128
   27   1HD1  ILE   3          1HD1      ILE   3  -9.942  -3.638   2.081
   28   2HD1  ILE   3          2HD1      ILE   3 -11.409  -3.215   2.966
   29   3HD1  ILE   3          3HD1      ILE   3  -9.865  -3.316   3.813
   30    H    ALA   4           H        ALA   4  -7.061   1.153   1.696
   31    HA   ALA   4           HA       ALA   4  -5.864   0.901  -0.979
   32   1HB   ALA   4          1HB       ALA   4  -6.618   3.220  -0.655
   33   2HB   ALA   4          2HB       ALA   4  -4.864   3.099  -0.795
   34   3HB   ALA   4          3HB       ALA   4  -5.608   3.332   0.787
   35    H    ALA   5           H        ALA   5  -3.775   0.247  -1.025
   36    HA   ALA   5           HA       ALA   5  -2.445  -0.155   1.575
   37   1HB   ALA   5          1HB       ALA   5  -1.646  -2.218   0.906
   38   2HB   ALA   5          2HB       ALA   5  -1.818  -1.844  -0.810
   39   3HB   ALA   5          3HB       ALA   5  -3.247  -2.189   0.165
   40    H    LEU   6           H        LEU   6  -0.342   0.469   1.798
   41    HA   LEU   6           HA       LEU   6   0.866   1.830  -0.519
   42   1HB   LEU   6          2HB       LEU   6   0.263   3.379   1.252
   43   2HB   LEU   6          1HB       LEU   6   1.151   2.424   2.424
   44    HG   LEU   6           HG       LEU   6   3.256   2.988   1.355
   45   1HD1  LEU   6          1HD1      LEU   6   1.530   4.456  -0.629
   46   2HD1  LEU   6          2HD1      LEU   6   2.614   3.100  -0.944
   47   3HD1  LEU   6          3HD1      LEU   6   3.275   4.669  -0.483
   48   1HD2  LEU   6          1HD2      LEU   6   2.066   5.672   1.455
   49   2HD2  LEU   6          2HD2      LEU   6   3.409   4.986   2.371
   50   3HD2  LEU   6          3HD2      LEU   6   1.748   4.659   2.863
   51    H    LEU   7           H        LEU   7   2.610   0.895  -1.319
   52    HA   LEU   7           HA       LEU   7   4.470  -0.477   0.490
   53   1HB   LEU   7          2HB       LEU   7   3.449  -1.590  -2.140
   54   2HB   LEU   7          1HB       LEU   7   4.703  -2.317  -1.155
   55    HG   LEU   7           HG       LEU   7   1.795  -2.009  -0.414
   56   1HD1  LEU   7          1HD1      LEU   7   3.462  -4.212  -1.478
   57   2HD1  LEU   7          2HD1      LEU   7   1.758  -3.845  -1.746
   58   3HD1  LEU   7          3HD1      LEU   7   2.268  -4.618  -0.245
   59   1HD2  LEU   7          1HD2      LEU   7   3.055  -3.712   1.393
   60   2HD2  LEU   7          2HD2      LEU   7   2.460  -2.084   1.706
   61   3HD2  LEU   7          3HD2      LEU   7   4.142  -2.332   1.237
   62    H    SER   8           H        SER   8   6.460   0.425   0.239
   63    HA   SER   8           HA       SER   8   7.226   1.346  -2.437
   64   1HB   SER   8          2HB       SER   8   8.204   2.786   0.000
   65   2HB   SER   8          1HB       SER   8   8.030   3.377  -1.652
   66    HG   SER   8           HG       SER   8   5.957   2.857   0.214
   67    HA   PRO   9           HA       PRO   9  10.507  -1.490  -1.238
   68   1HB   PRO   9          2HB       PRO   9  11.257  -2.049  -3.763
   69   2HB   PRO   9          1HB       PRO   9   9.808  -2.754  -3.039
   70   1HG   PRO   9          2HG       PRO   9  10.053  -0.454  -4.933
   71   2HG   PRO   9          1HG       PRO   9   8.858  -1.763  -4.909
   72   1HD   PRO   9          2HD       PRO   9   8.395   0.754  -3.922
   73   2HD   PRO   9          1HD       PRO   9   7.549  -0.701  -3.360
   74    H    TYR  10           H        TYR  10  12.593  -1.034  -0.819
   75    HA   TYR  10           HA       TYR  10  13.907   1.086  -2.384
   76   1HB   TYR  10          2HB       TYR  10  13.708   0.781   0.594
   77   2HB   TYR  10          1HB       TYR  10  15.091   1.602  -0.122
   78    HD1  TYR  10           1HD      TYR  10  11.570   1.832   0.713
   79    HD2  TYR  10           2HD      TYR  10  14.746   3.691  -1.422
   80    HE1  TYR  10           1HE      TYR  10  10.262   3.910   0.587
   81    HE2  TYR  10           2HE      TYR  10  13.447   5.775  -1.552
   82    HH   TYR  10           HH       TYR  10  10.135   5.925  -0.787
   83    H    SER  11           H        SER  11  16.189   0.942  -2.548
   84    HA   SER  11           HA       SER  11  17.638  -1.247  -1.419
   85   1HB   SER  11          2HB       SER  11  18.209  -2.106  -3.839
   86   2HB   SER  11          1HB       SER  11  16.769  -2.693  -3.008
   87    HG   SER  11           HG       SER  11  16.565  -1.892  -5.276
  Start of MODEL    6
    1   1H    TYR   1          1H        TYR   1 -15.538  -2.521  -3.792
    2   2H    TYR   1          2H        TYR   1 -16.885  -2.062  -2.833
    3   3H    TYR   1          3H        TYR   1 -16.415  -3.709  -2.922
    4    HA   TYR   1           HA       TYR   1 -15.771  -2.113  -0.948
    5   1HB   TYR   1          2HB       TYR   1 -14.238  -4.392  -2.205
    6   2HB   TYR   1          1HB       TYR   1 -13.815  -3.723  -0.632
    7    HD1  TYR   1           1HD      TYR   1 -16.091  -5.861  -2.465
    8    HD2  TYR   1           2HD      TYR   1 -15.421  -3.918   1.260
    9    HE1  TYR   1           1HE      TYR   1 -17.748  -7.334  -1.404
   10    HE2  TYR   1           2HE      TYR   1 -17.077  -5.387   2.331
   11    HH   TYR   1           HH       TYR   1 -19.182  -7.405   0.527
   12    H    THR   2           H        THR   2 -13.736  -1.226  -0.143
   13    HA   THR   2           HA       THR   2 -11.960  -0.187  -2.235
   14    HB   THR   2           HB       THR   2 -13.073   1.511   0.004
   15    HG1  THR   2           1HG      THR   2 -14.384   2.428  -1.515
   16   1HG2  THR   2          1HG2      THR   2 -11.179   2.041  -2.230
   17   2HG2  THR   2          2HG2      THR   2 -11.114   2.564  -0.546
   18   3HG2  THR   2          3HG2      THR   2 -12.248   3.325  -1.663
   19    H    ILE   3           H        ILE   3  -9.847  -0.222  -1.713
   20    HA   ILE   3           HA       ILE   3  -9.094  -0.529   1.101
   21    HB   ILE   3           HB       ILE   3  -8.389  -2.430  -1.114
   22   1HG1  ILE   3          2HG1      ILE   3  -9.148  -2.972   1.750
   23   2HG1  ILE   3          1HG1      ILE   3 -10.347  -2.755   0.478
   24   1HG2  ILE   3          1HG2      ILE   3  -6.820  -3.387   0.770
   25   2HG2  ILE   3          2HG2      ILE   3  -6.769  -1.700   1.278
   26   3HG2  ILE   3          3HG2      ILE   3  -6.244  -2.149  -0.344
   27   1HD1  ILE   3          1HD1      ILE   3  -8.488  -5.003   0.974
   28   2HD1  ILE   3          2HD1      ILE   3  -8.885  -4.619  -0.700
   29   3HD1  ILE   3          3HD1      ILE   3 -10.169  -5.013   0.441
   30    H    ALA   4           H        ALA   4  -7.235   0.424   1.674
   31    HA   ALA   4           HA       ALA   4  -5.655   1.687  -0.472
   32   1HB   ALA   4          1HB       ALA   4  -7.187   3.025   1.372
   33   2HB   ALA   4          2HB       ALA   4  -5.841   3.707   0.459
   34   3HB   ALA   4          3HB       ALA   4  -5.576   3.083   2.085
   35    H    ALA   5           H        ALA   5  -3.631   1.021  -0.538
   36    HA   ALA   5           HA       ALA   5  -2.216   0.434   1.954
   37   1HB   ALA   5          1HB       ALA   5  -1.702  -1.450  -0.265
   38   2HB   ALA   5          2HB       ALA   5  -3.226  -1.638   0.603
   39   3HB   ALA   5          3HB       ALA   5  -1.696  -1.719   1.478
   40    H    LEU   6           H        LEU   6  -0.213   1.253   1.974
   41    HA   LEU   6           HA       LEU   6   0.943   2.106  -0.598
   42   1HB   LEU   6          2HB       LEU   6   0.281   4.044   0.648
   43   2HB   LEU   6          1HB       LEU   6   1.053   3.440   2.101
   44    HG   LEU   6           HG       LEU   6   3.253   3.740   1.095
   45   1HD1  LEU   6          1HD1      LEU   6   2.548   5.323  -1.182
   46   2HD1  LEU   6          2HD1      LEU   6   1.815   3.726  -1.325
   47   3HD1  LEU   6          3HD1      LEU   6   3.557   3.880  -1.096
   48   1HD2  LEU   6          1HD2      LEU   6   2.028   6.350   0.485
   49   2HD2  LEU   6          2HD2      LEU   6   3.348   5.940   1.582
   50   3HD2  LEU   6          3HD2      LEU   6   1.675   5.684   2.080
   51    H    LEU   7           H        LEU   7   2.503   0.709  -1.086
   52    HA   LEU   7           HA       LEU   7   4.487   0.073   0.996
   53   1HB   LEU   7          2HB       LEU   7   3.468  -1.768  -1.187
   54   2HB   LEU   7          1HB       LEU   7   4.746  -2.157  -0.051
   55    HG   LEU   7           HG       LEU   7   1.836  -1.702   0.610
   56   1HD1  LEU   7          1HD1      LEU   7   3.595  -4.129   0.463
   57   2HD1  LEU   7          2HD1      LEU   7   2.034  -3.845  -0.308
   58   3HD1  LEU   7          3HD1      LEU   7   2.123  -4.102   1.435
   59   1HD2  LEU   7          1HD2      LEU   7   3.341  -0.817   2.351
   60   2HD2  LEU   7          2HD2      LEU   7   4.113  -2.398   2.459
   61   3HD2  LEU   7          3HD2      LEU   7   2.415  -2.214   2.898
   62    H    SER   8           H        SER   8   6.454   0.895   0.474
   63    HA   SER   8           HA       SER   8   7.028   1.405  -2.351
   64   1HB   SER   8          2HB       SER   8   8.932   2.820  -1.178
   65   2HB   SER   8          1HB       SER   8   7.294   3.458  -1.327
   66    HG   SER   8           HG       SER   8   8.208   3.636   0.807
   67    HA   PRO   9           HA       PRO   9   9.845  -2.045  -1.697
   68   1HB   PRO   9          2HB       PRO   9  10.046  -2.674  -4.308
   69   2HB   PRO   9          1HB       PRO   9   8.625  -3.103  -3.347
   70   1HG   PRO   9          2HG       PRO   9   9.003  -0.843  -5.269
   71   2HG   PRO   9          1HG       PRO   9   7.596  -1.899  -5.045
   72   1HD   PRO   9          2HD       PRO   9   7.794   0.633  -4.006
   73   2HD   PRO   9          1HD       PRO   9   6.789  -0.649  -3.303
   74    H    TYR  10           H        TYR  10  12.047  -2.214  -1.883
   75    HA   TYR  10           HA       TYR  10  13.455  -0.293  -3.590
   76   1HB   TYR  10          2HB       TYR  10  13.330  -0.209  -0.709
   77   2HB   TYR  10          1HB       TYR  10  14.987  -0.476  -1.235
   78    HD1  TYR  10           1HD      TYR  10  12.725   1.983  -0.377
   79    HD2  TYR  10           2HD      TYR  10  15.621   1.098  -3.364
   80    HE1  TYR  10           1HE      TYR  10  12.947   4.384  -0.863
   81    HE2  TYR  10           2HE      TYR  10  15.853   3.497  -3.857
   82    HH   TYR  10           HH       TYR  10  14.613   5.557  -3.612
   83    H    SER  11           H        SER  11  14.979  -1.257  -4.750
   84    HA   SER  11           HA       SER  11  15.694  -4.004  -4.164
   85   1HB   SER  11          2HB       SER  11  15.569  -2.351  -6.512
   86   2HB   SER  11          1HB       SER  11  17.178  -3.062  -6.385
   87    HG   SER  11           HG       SER  11  16.352  -4.911  -6.912
  Start of MODEL    7
    1   1H    TYR   1          1H        TYR   1 -17.444  -1.600   0.723
    2   2H    TYR   1          2H        TYR   1 -16.830  -3.004   1.494
    3   3H    TYR   1          3H        TYR   1 -16.147  -2.465   0.014
    4    HA   TYR   1           HA       TYR   1 -16.143  -0.447   2.006
    5   1HB   TYR   1          2HB       TYR   1 -14.795  -3.099   2.539
    6   2HB   TYR   1          1HB       TYR   1 -14.278  -1.599   3.301
    7    HD1  TYR   1           1HD      TYR   1 -16.720  -4.269   3.302
    8    HD2  TYR   1           2HD      TYR   1 -15.828  -0.409   4.849
    9    HE1  TYR   1           1HE      TYR   1 -18.404  -4.594   5.064
   10    HE2  TYR   1           2HE      TYR   1 -17.509  -0.722   6.616
   11    HH   TYR   1           HH       TYR   1 -18.746  -3.594   7.493
   12    H    THR   2           H        THR   2 -14.025   0.599   2.017
   13    HA   THR   2           HA       THR   2 -12.559   0.100  -0.490
   14    HB   THR   2           HB       THR   2 -12.812   2.695   1.044
   15    HG1  THR   2           1HG      THR   2 -14.752   1.969  -0.027
   16   1HG2  THR   2          1HG2      THR   2 -11.654   2.143  -1.676
   17   2HG2  THR   2          2HG2      THR   2 -10.766   2.648  -0.238
   18   3HG2  THR   2          3HG2      THR   2 -11.933   3.740  -0.984
   19    H    ILE   3           H        ILE   3 -10.399  -0.239  -0.422
   20    HA   ILE   3           HA       ILE   3  -9.056   0.101   2.176
   21    HB   ILE   3           HB       ILE   3  -8.885  -2.234   0.288
   22   1HG1  ILE   3          2HG1      ILE   3  -9.142  -2.283   3.272
   23   2HG1  ILE   3          1HG1      ILE   3 -10.552  -1.977   2.260
   24   1HG2  ILE   3          1HG2      ILE   3  -7.111  -2.978   2.088
   25   2HG2  ILE   3          2HG2      ILE   3  -6.865  -1.238   2.239
   26   3HG2  ILE   3          3HG2      ILE   3  -6.632  -2.029   0.680
   27   1HD1  ILE   3          1HD1      ILE   3 -10.336  -4.330   2.912
   28   2HD1  ILE   3          2HD1      ILE   3  -8.786  -4.406   2.075
   29   3HD1  ILE   3          3HD1      ILE   3 -10.266  -4.106   1.164
   30    H    ALA   4           H        ALA   4  -7.078   0.945   2.192
   31    HA   ALA   4           HA       ALA   4  -5.906   1.694  -0.410
   32   1HB   ALA   4          1HB       ALA   4  -5.057   3.717   0.628
   33   2HB   ALA   4          2HB       ALA   4  -5.745   3.235   2.179
   34   3HB   ALA   4          3HB       ALA   4  -6.808   3.620   0.825
   35    H    ALA   5           H        ALA   5  -3.974   0.850  -0.823
   36    HA   ALA   5           HA       ALA   5  -2.201   0.195   1.427
   37   1HB   ALA   5          1HB       ALA   5  -3.559  -1.743   0.140
   38   2HB   ALA   5          2HB       ALA   5  -1.971  -1.977   0.871
   39   3HB   ALA   5          3HB       ALA   5  -2.108  -1.660  -0.858
   40    H    LEU   6           H        LEU   6  -0.139   0.808   1.166
   41    HA   LEU   6           HA       LEU   6   0.705   1.680  -1.521
   42   1HB   LEU   6          2HB       LEU   6   0.347   3.548   0.065
   43   2HB   LEU   6          1HB       LEU   6   1.542   2.842   1.136
   44    HG   LEU   6           HG       LEU   6   3.302   3.233  -0.464
   45   1HD1  LEU   6          1HD1      LEU   6   1.077   3.487  -2.309
   46   2HD1  LEU   6          2HD1      LEU   6   2.777   3.142  -2.626
   47   3HD1  LEU   6          3HD1      LEU   6   2.231   4.811  -2.464
   48   1HD2  LEU   6          1HD2      LEU   6   3.092   5.750  -0.686
   49   2HD2  LEU   6          2HD2      LEU   6   2.944   5.088   0.942
   50   3HD2  LEU   6          3HD2      LEU   6   1.501   5.582   0.057
   51    H    LEU   7           H        LEU   7   2.542   0.835  -2.310
   52    HA   LEU   7           HA       LEU   7   4.050  -0.981  -0.567
   53   1HB   LEU   7          2HB       LEU   7   3.949  -0.781  -3.590
   54   2HB   LEU   7          1HB       LEU   7   4.872  -1.970  -2.690
   55    HG   LEU   7           HG       LEU   7   1.866  -1.732  -2.804
   56   1HD1  LEU   7          1HD1      LEU   7   3.607  -2.945  -4.555
   57   2HD1  LEU   7          2HD1      LEU   7   1.898  -3.331  -4.357
   58   3HD1  LEU   7          3HD1      LEU   7   3.119  -4.266  -3.494
   59   1HD2  LEU   7          1HD2      LEU   7   1.898  -3.810  -1.435
   60   2HD2  LEU   7          2HD2      LEU   7   2.459  -2.377  -0.573
   61   3HD2  LEU   7          3HD2      LEU   7   3.623  -3.558  -1.173
   62    H    SER   8           H        SER   8   5.976  -0.297   0.215
   63    HA   SER   8           HA       SER   8   7.406   1.789  -1.269
   64   1HB   SER   8          2HB       SER   8   6.537   2.012   1.260
   65   2HB   SER   8          1HB       SER   8   8.087   1.232   1.571
   66    HG   SER   8           HG       SER   8   8.969   2.949   0.156
   67    HA   PRO   9           HA       PRO   9  10.155  -1.718  -1.920
   68   1HB   PRO   9          2HB       PRO   9  11.555  -0.505  -3.907
   69   2HB   PRO   9          1HB       PRO   9   9.984  -1.274  -4.164
   70   1HG   PRO   9          2HG       PRO   9  10.642   1.621  -3.800
   71   2HG   PRO   9          1HG       PRO   9   9.499   0.864  -4.925
   72   1HD   PRO   9          2HD       PRO   9   8.728   2.054  -2.607
   73   2HD   PRO   9          1HD       PRO   9   7.852   0.691  -3.329
   74    H    TYR  10           H        TYR  10  12.134  -2.160  -1.118
   75    HA   TYR  10           HA       TYR  10  13.913   0.070  -0.429
   76   1HB   TYR  10          2HB       TYR  10  12.488  -0.802   1.542
   77   2HB   TYR  10          1HB       TYR  10  13.507  -2.236   1.462
   78    HD1  TYR  10           1HD      TYR  10  13.942   1.481   1.481
   79    HD2  TYR  10           2HD      TYR  10  15.296  -2.290   2.910
   80    HE1  TYR  10           1HE      TYR  10  15.635   2.617   2.856
   81    HE2  TYR  10           2HE      TYR  10  16.993  -1.165   4.291
   82    HH   TYR  10           HH       TYR  10  18.041   1.803   3.860
   83    H    SER  11           H        SER  11  15.991  -0.282  -0.935
   84    HA   SER  11           HA       SER  11  16.698  -2.910  -2.007
   85   1HB   SER  11          2HB       SER  11  18.551  -1.797  -3.099
   86   2HB   SER  11          1HB       SER  11  17.085  -0.863  -3.386
   87    HG   SER  11           HG       SER  11  17.756   0.493  -1.622
  Start of MODEL    8
    1   1H    TYR   1          1H        TYR   1 -16.590  -1.658   0.131
    2   2H    TYR   1          2H        TYR   1 -17.454  -0.177   0.043
    3   3H    TYR   1          3H        TYR   1 -17.670  -1.221   1.388
    4    HA   TYR   1           HA       TYR   1 -16.264   0.762   1.762
    5   1HB   TYR   1          2HB       TYR   1 -15.332  -2.071   2.216
    6   2HB   TYR   1          1HB       TYR   1 -14.502  -0.693   2.929
    7    HD1  TYR   1           1HD      TYR   1 -16.852  -3.151   3.560
    8    HD2  TYR   1           2HD      TYR   1 -16.226   1.018   4.128
    9    HE1  TYR   1           1HE      TYR   1 -18.441  -3.174   5.437
   10    HE2  TYR   1           2HE      TYR   1 -17.813   1.007   6.007
   11    HH   TYR   1           HH       TYR   1 -19.926  -0.664   6.621
   12    H    THR   2           H        THR   2 -13.916   1.354   1.768
   13    HA   THR   2           HA       THR   2 -12.706   0.764  -0.854
   14    HB   THR   2           HB       THR   2 -12.397   3.284   0.790
   15    HG1  THR   2           1HG      THR   2 -13.883   4.182  -0.507
   16   1HG2  THR   2          1HG2      THR   2 -11.846   3.805  -1.881
   17   2HG2  THR   2          2HG2      THR   2 -10.999   2.300  -1.523
   18   3HG2  THR   2          3HG2      THR   2 -10.696   3.737  -0.545
   19    H    ILE   3           H        ILE   3 -10.612   0.130  -0.938
   20    HA   ILE   3           HA       ILE   3  -9.165  -0.043   1.624
   21    HB   ILE   3           HB       ILE   3  -9.328  -2.050  -0.609
   22   1HG1  ILE   3          2HG1      ILE   3  -9.439  -2.633   2.316
   23   2HG1  ILE   3          1HG1      ILE   3 -10.831  -1.878   1.548
   24   1HG2  ILE   3          1HG2      ILE   3  -7.102  -1.558   1.288
   25   2HG2  ILE   3          2HG2      ILE   3  -7.076  -2.251  -0.334
   26   3HG2  ILE   3          3HG2      ILE   3  -7.589  -3.234   1.037
   27   1HD1  ILE   3          1HD1      ILE   3 -10.609  -3.816  -0.159
   28   2HD1  ILE   3          2HD1      ILE   3 -11.347  -4.111   1.415
   29   3HD1  ILE   3          3HD1      ILE   3  -9.675  -4.590   1.121
   30    H    ALA   4           H        ALA   4  -7.089   0.555   1.693
   31    HA   ALA   4           HA       ALA   4  -5.771   1.310  -0.821
   32   1HB   ALA   4          1HB       ALA   4  -5.141   3.433  -0.045
   33   2HB   ALA   4          2HB       ALA   4  -5.614   3.062   1.613
   34   3HB   ALA   4          3HB       ALA   4  -6.848   3.284   0.371
   35    H    ALA   5           H        ALA   5  -3.670   0.773  -0.950
   36    HA   ALA   5           HA       ALA   5  -2.319  -0.109   1.517
   37   1HB   ALA   5          1HB       ALA   5  -1.231  -1.889   0.251
   38   2HB   ALA   5          2HB       ALA   5  -2.120  -1.412  -1.196
   39   3HB   ALA   5          3HB       ALA   5  -2.987  -2.053   0.199
   40    H    LEU   6           H        LEU   6  -0.231   0.530   1.793
   41    HA   LEU   6           HA       LEU   6   0.999   2.067  -0.398
   42   1HB   LEU   6          2HB       LEU   6   0.152   3.625   1.243
   43   2HB   LEU   6          1HB       LEU   6   0.935   2.743   2.540
   44    HG   LEU   6           HG       LEU   6   3.112   3.423   1.789
   45   1HD1  LEU   6          1HD1      LEU   6   1.651   4.092  -0.674
   46   2HD1  LEU   6          2HD1      LEU   6   3.312   3.543  -0.447
   47   3HD1  LEU   6          3HD1      LEU   6   2.903   5.240  -0.198
   48   1HD2  LEU   6          1HD2      LEU   6   2.825   5.317   2.906
   49   2HD2  LEU   6          2HD2      LEU   6   1.088   5.229   2.616
   50   3HD2  LEU   6          3HD2      LEU   6   2.130   6.073   1.472
   51    H    LEU   7           H        LEU   7   2.571   0.740  -1.076
   52    HA   LEU   7           HA       LEU   7   4.583  -0.084   0.896
   53   1HB   LEU   7          2HB       LEU   7   3.469  -1.826  -1.323
   54   2HB   LEU   7          1HB       LEU   7   4.816  -2.257  -0.286
   55    HG   LEU   7           HG       LEU   7   1.946  -1.873   0.563
   56   1HD1  LEU   7          1HD1      LEU   7   1.787  -4.155   0.759
   57   2HD1  LEU   7          2HD1      LEU   7   3.531  -4.376   0.905
   58   3HD1  LEU   7          3HD1      LEU   7   2.817  -4.009  -0.664
   59   1HD2  LEU   7          1HD2      LEU   7   2.767  -1.364   2.569
   60   2HD2  LEU   7          2HD2      LEU   7   4.416  -1.743   2.074
   61   3HD2  LEU   7          3HD2      LEU   7   3.353  -3.024   2.652
   62    H    SER   8           H        SER   8   6.509   0.800   0.332
   63    HA   SER   8           HA       SER   8   7.042   1.197  -2.528
   64   1HB   SER   8          2HB       SER   8   8.260   2.900  -0.367
   65   2HB   SER   8          1HB       SER   8   8.100   3.250  -2.088
   66    HG   SER   8           HG       SER   8   6.587   4.345  -0.619
   67    HA   PRO   9           HA       PRO   9  10.356  -1.588  -1.294
   68   1HB   PRO   9          2HB       PRO   9  10.734  -2.607  -3.751
   69   2HB   PRO   9          1HB       PRO   9   9.354  -3.080  -2.751
   70   1HG   PRO   9          2HG       PRO   9   9.469  -1.147  -5.029
   71   2HG   PRO   9          1HG       PRO   9   8.223  -2.345  -4.640
   72   1HD   PRO   9          2HD       PRO   9   8.035   0.336  -4.049
   73   2HD   PRO   9          1HD       PRO   9   7.169  -0.943  -3.175
   74    H    TYR  10           H        TYR  10  12.498  -1.210  -1.257
   75    HA   TYR  10           HA       TYR  10  13.562   0.818  -3.105
   76   1HB   TYR  10          2HB       TYR  10  13.838   0.398  -0.237
   77   2HB   TYR  10          1HB       TYR  10  15.401   0.538  -1.035
   78    HD1  TYR  10           1HD      TYR  10  12.558   2.309   0.227
   79    HD2  TYR  10           2HD      TYR  10  15.805   2.578  -2.513
   80    HE1  TYR  10           1HE      TYR  10  12.312   4.754   0.184
   81    HE2  TYR  10           2HE      TYR  10  15.565   5.025  -2.562
   82    HH   TYR  10           HH       TYR  10  13.363   6.668  -2.040
   83    H    SER  11           H        SER  11  15.335   0.385  -4.331
   84    HA   SER  11           HA       SER  11  17.054  -1.850  -3.816
   85   1HB   SER  11          2HB       SER  11  14.746  -2.217  -5.527
   86   2HB   SER  11          1HB       SER  11  16.240  -2.468  -6.429
   87    HG   SER  11           HG       SER  11  15.118  -4.214  -4.944
  Start of MODEL    9
    1   1H    TYR   1          1H        TYR   1 -16.172  -1.625  -0.679
    2   2H    TYR   1          2H        TYR   1 -17.187  -0.287  -0.329
    3   3H    TYR   1          3H        TYR   1 -17.437  -1.787   0.466
    4    HA   TYR   1           HA       TYR   1 -16.340  -0.069   1.809
    5   1HB   TYR   1          2HB       TYR   1 -15.367  -2.816   1.224
    6   2HB   TYR   1          1HB       TYR   1 -14.340  -1.817   2.246
    7    HD1  TYR   1           1HD      TYR   1 -17.122  -4.007   2.172
    8    HD2  TYR   1           2HD      TYR   1 -15.505  -0.684   4.279
    9    HE1  TYR   1           1HE      TYR   1 -18.524  -4.564   4.113
   10    HE2  TYR   1           2HE      TYR   1 -16.903  -1.230   6.227
   11    HH   TYR   1           HH       TYR   1 -19.012  -2.443   6.697
   12    H    THR   2           H        THR   2 -14.078   0.632   2.402
   13    HA   THR   2           HA       THR   2 -12.592   1.365  -0.037
   14    HB   THR   2           HB       THR   2 -12.572   2.945   2.530
   15    HG1  THR   2           1HG      THR   2 -14.379   3.863   1.996
   16   1HG2  THR   2          1HG2      THR   2 -11.510   4.591   1.412
   17   2HG2  THR   2          2HG2      THR   2 -12.276   4.196  -0.128
   18   3HG2  THR   2          3HG2      THR   2 -10.927   3.224   0.462
   19    H    ILE   3           H        ILE   3 -10.498   0.826  -0.158
   20    HA   ILE   3           HA       ILE   3  -9.059   0.138   2.297
   21    HB   ILE   3           HB       ILE   3  -9.433  -1.677  -0.070
   22   1HG1  ILE   3          2HG1      ILE   3  -9.526  -2.233   2.888
   23   2HG1  ILE   3          1HG1      ILE   3 -10.931  -1.722   1.957
   24   1HG2  ILE   3          1HG2      ILE   3  -7.441  -2.664   0.147
   25   2HG2  ILE   3          2HG2      ILE   3  -7.570  -2.701   1.904
   26   3HG2  ILE   3          3HG2      ILE   3  -6.940  -1.270   1.099
   27   1HD1  ILE   3          1HD1      ILE   3 -11.281  -3.919   1.748
   28   2HD1  ILE   3          2HD1      ILE   3  -9.600  -4.326   2.092
   29   3HD1  ILE   3          3HD1      ILE   3 -10.069  -3.809   0.472
   30    H    ALA   4           H        ALA   4  -6.972   0.672   2.320
   31    HA   ALA   4           HA       ALA   4  -5.827   1.778  -0.163
   32   1HB   ALA   4          1HB       ALA   4  -6.054   2.951   2.536
   33   2HB   ALA   4          2HB       ALA   4  -6.013   3.732   0.954
   34   3HB   ALA   4          3HB       ALA   4  -4.514   3.189   1.709
   35    H    ALA   5           H        ALA   5  -3.954   0.930  -0.783
   36    HA   ALA   5           HA       ALA   5  -2.163  -0.254   1.207
   37   1HB   ALA   5          1HB       ALA   5  -2.287  -2.361   0.460
   38   2HB   ALA   5          2HB       ALA   5  -2.340  -1.860  -1.230
   39   3HB   ALA   5          3HB       ALA   5  -3.816  -1.862  -0.264
   40    H    LEU   6           H        LEU   6  -0.229   0.625   0.939
   41    HA   LEU   6           HA       LEU   6   0.634   1.331  -1.789
   42   1HB   LEU   6          2HB       LEU   6   0.167   3.341  -0.515
   43   2HB   LEU   6          1HB       LEU   6   1.187   2.784   0.797
   44    HG   LEU   6           HG       LEU   6   3.148   2.911  -0.735
   45   1HD1  LEU   6          1HD1      LEU   6   1.402   4.474  -2.603
   46   2HD1  LEU   6          2HD1      LEU   6   1.632   2.736  -2.798
   47   3HD1  LEU   6          3HD1      LEU   6   3.018   3.823  -2.874
   48   1HD2  LEU   6          1HD2      LEU   6   1.701   5.028   0.494
   49   2HD2  LEU   6          2HD2      LEU   6   2.402   5.635  -1.005
   50   3HD2  LEU   6          3HD2      LEU   6   3.437   4.894   0.217
   51    H    LEU   7           H        LEU   7   2.576   0.609  -2.445
   52    HA   LEU   7           HA       LEU   7   4.157  -0.946  -0.511
   53   1HB   LEU   7          2HB       LEU   7   4.039  -1.138  -3.535
   54   2HB   LEU   7          1HB       LEU   7   4.994  -2.173  -2.490
   55    HG   LEU   7           HG       LEU   7   1.981  -2.033  -2.583
   56   1HD1  LEU   7          1HD1      LEU   7   2.237  -3.430  -4.295
   57   2HD1  LEU   7          2HD1      LEU   7   2.783  -4.613  -3.107
   58   3HD1  LEU   7          3HD1      LEU   7   3.961  -3.634  -3.982
   59   1HD2  LEU   7          1HD2      LEU   7   3.125  -4.269  -1.154
   60   2HD2  LEU   7          2HD2      LEU   7   1.877  -3.129  -0.653
   61   3HD2  LEU   7          3HD2      LEU   7   3.578  -2.732  -0.422
   62    H    SER   8           H        SER   8   6.061  -0.050   0.133
   63    HA   SER   8           HA       SER   8   7.398   1.800  -1.715
   64   1HB   SER   8          2HB       SER   8   6.385   2.483   0.725
   65   2HB   SER   8          1HB       SER   8   8.038   2.050   1.154
   66    HG   SER   8           HG       SER   8   8.784   3.563  -0.330
   67    HA   PRO   9           HA       PRO   9  10.327  -1.619  -1.727
   68   1HB   PRO   9          2HB       PRO   9  11.773   0.514  -3.228
   69   2HB   PRO   9          1HB       PRO   9  11.513  -1.182  -3.651
   70   1HG   PRO   9          2HG       PRO   9  10.112   0.762  -4.830
   71   2HG   PRO   9          1HG       PRO   9   9.371  -0.800  -4.434
   72   1HD   PRO   9          2HD       PRO   9   9.049   1.843  -3.103
   73   2HD   PRO   9          1HD       PRO   9   7.884   0.516  -3.282
   74    H    TYR  10           H        TYR  10  12.156  -2.045  -0.565
   75    HA   TYR  10           HA       TYR  10  13.282   0.193   0.987
   76   1HB   TYR  10          2HB       TYR  10  12.818  -2.697   1.678
   77   2HB   TYR  10          1HB       TYR  10  14.020  -1.748   2.544
   78    HD1  TYR  10           1HD      TYR  10  10.753  -2.863   2.667
   79    HD2  TYR  10           2HD      TYR  10  13.042   0.666   3.308
   80    HE1  TYR  10           1HE      TYR  10   8.991  -1.996   4.146
   81    HE2  TYR  10           2HE      TYR  10  11.286   1.543   4.790
   82    HH   TYR  10           HH       TYR  10   8.671   1.109   5.004
   83    H    SER  11           H        SER  11  15.423   0.588   0.885
   84    HA   SER  11           HA       SER  11  17.238  -1.439  -0.146
   85   1HB   SER  11          2HB       SER  11  16.667  -0.422  -2.216
   86   2HB   SER  11          1HB       SER  11  16.724   1.197  -1.523
   87    HG   SER  11           HG       SER  11  18.709   1.212  -2.190
  Start of MODEL   10
    1   1H    TYR   1          1H        TYR   1 -18.035  -0.822   1.914
    2   2H    TYR   1          2H        TYR   1 -17.133  -1.070   0.476
    3   3H    TYR   1          3H        TYR   1 -17.637   0.511   0.913
    4    HA   TYR   1           HA       TYR   1 -16.222   0.554   2.751
    5   1HB   TYR   1          2HB       TYR   1 -15.885  -2.360   2.070
    6   2HB   TYR   1          1HB       TYR   1 -14.694  -1.509   3.049
    7    HD1  TYR   1           1HD      TYR   1 -18.197  -2.645   2.903
    8    HD2  TYR   1           2HD      TYR   1 -15.140  -0.952   5.329
    9    HE1  TYR   1           1HE      TYR   1 -19.574  -3.036   4.900
   10    HE2  TYR   1           2HE      TYR   1 -16.510  -1.336   7.333
   11    HH   TYR   1           HH       TYR   1 -19.535  -1.717   7.450
   12    H    THR   2           H        THR   2 -13.879   0.872   2.649
   13    HA   THR   2           HA       THR   2 -12.753   0.678  -0.052
   14    HB   THR   2           HB       THR   2 -12.563   3.183   1.624
   15    HG1  THR   2           1HG      THR   2 -14.220   2.740  -0.631
   16   1HG2  THR   2          1HG2      THR   2 -11.800   2.549  -1.206
   17   2HG2  THR   2          2HG2      THR   2 -10.775   3.149   0.098
   18   3HG2  THR   2          3HG2      THR   2 -12.005   4.196  -0.610
   19    H    ILE   3           H        ILE   3 -10.589   0.277  -0.129
   20    HA   ILE   3           HA       ILE   3  -9.077   0.374   2.382
   21    HB   ILE   3           HB       ILE   3  -9.330  -2.020   0.578
   22   1HG1  ILE   3          2HG1      ILE   3  -9.405  -1.919   3.574
   23   2HG1  ILE   3          1HG1      ILE   3 -10.829  -1.513   2.621
   24   1HG2  ILE   3          1HG2      ILE   3  -7.095  -2.255   0.833
   25   2HG2  ILE   3          2HG2      ILE   3  -7.537  -2.817   2.445
   26   3HG2  ILE   3          3HG2      ILE   3  -7.032  -1.146   2.203
   27   1HD1  ILE   3          1HD1      ILE   3 -11.299  -3.682   2.740
   28   2HD1  ILE   3          2HD1      ILE   3  -9.657  -4.104   3.227
   29   3HD1  ILE   3          3HD1      ILE   3 -10.041  -3.888   1.520
   30    H    ALA   4           H        ALA   4  -7.008   0.963   2.208
   31    HA   ALA   4           HA       ALA   4  -5.976   1.434  -0.514
   32   1HB   ALA   4          1HB       ALA   4  -6.667   3.478   0.845
   33   2HB   ALA   4          2HB       ALA   4  -5.052   3.488   0.138
   34   3HB   ALA   4          3HB       ALA   4  -5.261   3.138   1.854
   35    H    ALA   5           H        ALA   5  -3.924   0.827  -0.965
   36    HA   ALA   5           HA       ALA   5  -2.255  -0.181   1.234
   37   1HB   ALA   5          1HB       ALA   5  -2.422  -1.632  -1.388
   38   2HB   ALA   5          2HB       ALA   5  -3.513  -2.003  -0.053
   39   3HB   ALA   5          3HB       ALA   5  -1.771  -2.197   0.151
   40    H    LEU   6           H        LEU   6  -0.238   0.579   1.181
   41    HA   LEU   6           HA       LEU   6   0.698   1.834  -1.314
   42   1HB   LEU   6          2HB       LEU   6   0.362   3.320   0.675
   43   2HB   LEU   6          1HB       LEU   6   1.621   2.417   1.498
   44    HG   LEU   6           HG       LEU   6   3.248   3.126  -0.195
   45   1HD1  LEU   6          1HD1      LEU   6   2.253   5.184  -1.584
   46   2HD1  LEU   6          2HD1      LEU   6   0.810   4.174  -1.488
   47   3HD1  LEU   6          3HD1      LEU   6   2.289   3.531  -2.199
   48   1HD2  LEU   6          1HD2      LEU   6   1.684   5.364   1.084
   49   2HD2  LEU   6          2HD2      LEU   6   3.300   5.527   0.398
   50   3HD2  LEU   6          3HD2      LEU   6   3.034   4.476   1.790
   51    H    LEU   7           H        LEU   7   2.585   1.215  -2.209
   52    HA   LEU   7           HA       LEU   7   4.079  -0.920  -0.834
   53   1HB   LEU   7          2HB       LEU   7   3.828  -0.325  -3.797
   54   2HB   LEU   7          1HB       LEU   7   4.788  -1.622  -3.111
   55    HG   LEU   7           HG       LEU   7   1.782  -1.372  -3.040
   56   1HD1  LEU   7          1HD1      LEU   7   2.261  -2.191  -5.131
   57   2HD1  LEU   7          2HD1      LEU   7   2.153  -3.685  -4.199
   58   3HD1  LEU   7          3HD1      LEU   7   3.732  -3.005  -4.596
   59   1HD2  LEU   7          1HD2      LEU   7   1.842  -3.588  -1.941
   60   2HD2  LEU   7          2HD2      LEU   7   2.522  -2.303  -0.941
   61   3HD2  LEU   7          3HD2      LEU   7   3.591  -3.429  -1.778
   62    H    SER   8           H        SER   8   6.048  -0.335  -0.065
   63    HA   SER   8           HA       SER   8   7.521   1.756  -1.500
   64   1HB   SER   8          2HB       SER   8   7.563   1.384   1.498
   65   2HB   SER   8          1HB       SER   8   8.264   2.708   0.569
   66    HG   SER   8           HG       SER   8   5.529   2.131   1.003
   67    HA   PRO   9           HA       PRO   9  10.346  -1.747  -1.458
   68   1HB   PRO   9          2HB       PRO   9  11.736  -0.945  -3.619
   69   2HB   PRO   9          1HB       PRO   9  10.138  -1.685  -3.758
   70   1HG   PRO   9          2HG       PRO   9  10.908   1.203  -3.891
   71   2HG   PRO   9          1HG       PRO   9   9.740   0.308  -4.879
   72   1HD   PRO   9          2HD       PRO   9   9.049   1.905  -2.755
   73   2HD   PRO   9          1HD       PRO   9   8.071   0.540  -3.330
   74    H    TYR  10           H        TYR  10  12.219  -1.915  -0.374
   75    HA   TYR  10           HA       TYR  10  13.916   0.481  -0.134
   76   1HB   TYR  10          2HB       TYR  10  12.521  -0.889   1.942
   77   2HB   TYR  10          1HB       TYR  10  14.244  -1.161   2.177
   78    HD1  TYR  10           1HD      TYR  10  11.537   1.159   2.526
   79    HD2  TYR  10           2HD      TYR  10  15.774   0.867   2.291
   80    HE1  TYR  10           1HE      TYR  10  11.741   3.391   3.537
   81    HE2  TYR  10           2HE      TYR  10  15.990   3.098   3.301
   82    HH   TYR  10           HH       TYR  10  14.505   5.197   3.463
   83    H    SER  11           H        SER  11  16.116   0.175  -0.194
   84    HA   SER  11           HA       SER  11  18.087  -0.816  -0.746
   85   1HB   SER  11          2HB       SER  11  16.710  -2.864   0.914
   86   2HB   SER  11          1HB       SER  11  18.113  -3.395  -0.013
   87    HG   SER  11           HG       SER  11  19.191  -1.502   0.967
  Start of MODEL   11
    1   1H    TYR   1          1H        TYR   1 -16.277  -2.224  -2.268
    2   2H    TYR   1          2H        TYR   1 -16.311  -3.708  -1.405
    3   3H    TYR   1          3H        TYR   1 -14.904  -3.252  -2.277
    4    HA   TYR   1           HA       TYR   1 -15.990  -1.639  -0.083
    5   1HB   TYR   1          2HB       TYR   1 -14.350  -4.135  -0.045
    6   2HB   TYR   1          1HB       TYR   1 -13.958  -2.867   1.109
    7    HD1  TYR   1           1HD      TYR   1 -16.173  -5.584   0.323
    8    HD2  TYR   1           2HD      TYR   1 -15.766  -2.073   2.691
    9    HE1  TYR   1           1HE      TYR   1 -17.960  -6.387   1.811
   10    HE2  TYR   1           2HE      TYR   1 -17.553  -2.866   4.184
   11    HH   TYR   1           HH       TYR   1 -19.686  -5.191   3.434
   12    H    THR   2           H        THR   2 -14.286  -0.285   0.833
   13    HA   THR   2           HA       THR   2 -12.379   0.552  -1.238
   14    HB   THR   2           HB       THR   2 -13.419   2.052   1.174
   15    HG1  THR   2           1HG      THR   2 -14.765   3.029  -0.188
   16   1HG2  THR   2          1HG2      THR   2 -11.910   3.630   0.841
   17   2HG2  THR   2          2HG2      THR   2 -12.328   3.721  -0.870
   18   3HG2  THR   2          3HG2      THR   2 -11.109   2.570  -0.322
   19    H    ILE   3           H        ILE   3 -10.289   0.114  -0.970
   20    HA   ILE   3           HA       ILE   3  -9.191   0.015   1.737
   21    HB   ILE   3           HB       ILE   3  -9.023  -2.227  -0.256
   22   1HG1  ILE   3          2HG1      ILE   3  -9.445  -2.303   2.722
   23   2HG1  ILE   3          1HG1      ILE   3 -10.773  -2.060   1.591
   24   1HG2  ILE   3          1HG2      ILE   3  -6.825  -2.380   0.209
   25   2HG2  ILE   3          2HG2      ILE   3  -7.370  -3.028   1.754
   26   3HG2  ILE   3          3HG2      ILE   3  -6.946  -1.324   1.616
   27   1HD1  ILE   3          1HD1      ILE   3 -10.005  -4.221   0.490
   28   2HD1  ILE   3          2HD1      ILE   3 -10.789  -4.341   2.066
   29   3HD1  ILE   3          3HD1      ILE   3  -9.034  -4.471   1.942
   30    H    ALA   4           H        ALA   4  -7.196   0.795   1.938
   31    HA   ALA   4           HA       ALA   4  -5.819   1.628  -0.534
   32   1HB   ALA   4          1HB       ALA   4  -5.620   3.058   2.103
   33   2HB   ALA   4          2HB       ALA   4  -6.842   3.454   0.895
   34   3HB   ALA   4          3HB       ALA   4  -5.130   3.629   0.508
   35    H    ALA   5           H        ALA   5  -3.793   0.933  -0.811
   36    HA   ALA   5           HA       ALA   5  -2.256   0.048   1.527
   37   1HB   ALA   5          1HB       ALA   5  -2.217  -1.576  -0.990
   38   2HB   ALA   5          2HB       ALA   5  -3.436  -1.858   0.253
   39   3HB   ALA   5          3HB       ALA   5  -1.725  -2.035   0.641
   40    H    LEU   6           H        LEU   6  -0.288   0.899   1.549
   41    HA   LEU   6           HA       LEU   6   0.879   1.797  -1.004
   42   1HB   LEU   6          2HB       LEU   6   0.212   3.702   0.336
   43   2HB   LEU   6          1HB       LEU   6   1.079   3.071   1.723
   44    HG   LEU   6           HG       LEU   6   3.208   3.388   0.555
   45   1HD1  LEU   6          1HD1      LEU   6   1.502   4.524  -1.654
   46   2HD1  LEU   6          2HD1      LEU   6   2.470   3.052  -1.724
   47   3HD1  LEU   6          3HD1      LEU   6   3.261   4.621  -1.570
   48   1HD2  LEU   6          1HD2      LEU   6   1.602   5.335   1.659
   49   2HD2  LEU   6          2HD2      LEU   6   2.111   6.050   0.130
   50   3HD2  LEU   6          3HD2      LEU   6   3.319   5.493   1.288
   51    H    LEU   7           H        LEU   7   2.570   0.606  -1.543
   52    HA   LEU   7           HA       LEU   7   4.348  -0.373   0.596
   53   1HB   LEU   7          2HB       LEU   7   3.665  -1.717  -2.035
   54   2HB   LEU   7          1HB       LEU   7   4.810  -2.330  -0.857
   55    HG   LEU   7           HG       LEU   7   1.824  -2.067  -0.516
   56   1HD1  LEU   7          1HD1      LEU   7   3.494  -4.550  -0.312
   57   2HD1  LEU   7          2HD1      LEU   7   2.845  -3.988  -1.853
   58   3HD1  LEU   7          3HD1      LEU   7   1.751  -4.402  -0.533
   59   1HD2  LEU   7          1HD2      LEU   7   3.950  -2.833   1.476
   60   2HD2  LEU   7          2HD2      LEU   7   2.230  -3.152   1.695
   61   3HD2  LEU   7          3HD2      LEU   7   2.811  -1.491   1.581
   62    H    SER   8           H        SER   8   6.335   0.553   0.516
   63    HA   SER   8           HA       SER   8   7.265   1.593  -2.061
   64   1HB   SER   8          2HB       SER   8   6.967   2.997   0.224
   65   2HB   SER   8          1HB       SER   8   8.622   2.427   0.441
   66    HG   SER   8           HG       SER   8   7.594   3.904  -1.754
   67    HA   PRO   9           HA       PRO   9  10.144  -1.827  -1.536
   68   1HB   PRO   9          2HB       PRO   9  10.724  -2.049  -4.153
   69   2HB   PRO   9          1HB       PRO   9   9.205  -2.652  -3.478
   70   1HG   PRO   9          2HG       PRO   9   9.740  -0.127  -4.988
   71   2HG   PRO   9          1HG       PRO   9   8.358  -1.231  -5.104
   72   1HD   PRO   9          2HD       PRO   9   8.341   1.133  -3.696
   73   2HD   PRO   9          1HD       PRO   9   7.275  -0.243  -3.350
   74    H    TYR  10           H        TYR  10  12.317  -1.822  -1.285
   75    HA   TYR  10           HA       TYR  10  13.761   0.596  -2.122
   76   1HB   TYR  10          2HB       TYR  10  13.867  -1.131   0.256
   77   2HB   TYR  10          1HB       TYR  10  15.446  -0.687  -0.385
   78    HD1  TYR  10           1HD      TYR  10  12.764   0.321   1.691
   79    HD2  TYR  10           2HD      TYR  10  15.810   1.854  -0.855
   80    HE1  TYR  10           1HE      TYR  10  12.589   2.505   2.806
   81    HE2  TYR  10           2HE      TYR  10  15.644   4.041   0.254
   82    HH   TYR  10           HH       TYR  10  13.962   4.503   3.170
   83    H    SER  11           H        SER  11  15.673   0.466  -3.255
   84    HA   SER  11           HA       SER  11  16.747  -2.146  -3.949
   85   1HB   SER  11          2HB       SER  11  15.411  -0.296  -5.901
   86   2HB   SER  11          1HB       SER  11  16.727  -1.340  -6.432
   87    HG   SER  11           HG       SER  11  14.139  -1.974  -5.717
  Start of MODEL   12
    1   1H    TYR   1          1H        TYR   1 -17.354   1.273   3.039
    2   2H    TYR   1          2H        TYR   1 -17.395  -0.364   3.551
    3   3H    TYR   1          3H        TYR   1 -16.826   0.033   1.982
    4    HA   TYR   1           HA       TYR   1 -15.515   1.234   4.276
    5   1HB   TYR   1          2HB       TYR   1 -15.239  -1.644   3.386
    6   2HB   TYR   1          1HB       TYR   1 -14.032  -0.813   4.359
    7    HD1  TYR   1           1HD      TYR   1 -17.147  -2.600   4.379
    8    HD2  TYR   1           2HD      TYR   1 -14.704   0.045   6.643
    9    HE1  TYR   1           1HE      TYR   1 -18.374  -3.220   6.417
   10    HE2  TYR   1           2HE      TYR   1 -15.926  -0.566   8.688
   11    HH   TYR   1           HH       TYR   1 -17.309  -2.705   9.433
   12    H    THR   2           H        THR   2 -13.220   1.520   3.772
   13    HA   THR   2           HA       THR   2 -12.731   1.634   0.868
   14    HB   THR   2           HB       THR   2 -11.476   3.520   2.847
   15    HG1  THR   2           1HG      THR   2 -13.723   4.262   1.338
   16   1HG2  THR   2          1HG2      THR   2 -10.463   3.459   0.641
   17   2HG2  THR   2          2HG2      THR   2 -11.277   4.997   0.930
   18   3HG2  THR   2          3HG2      THR   2 -12.033   3.779  -0.097
   19    H    ILE   3           H        ILE   3 -10.783   0.937   0.111
   20    HA   ILE   3           HA       ILE   3  -8.937  -0.194   2.109
   21    HB   ILE   3           HB       ILE   3  -9.814  -1.277  -0.551
   22   1HG1  ILE   3          2HG1      ILE   3  -9.481  -2.537   2.172
   23   2HG1  ILE   3          1HG1      ILE   3 -10.995  -1.899   1.538
   24   1HG2  ILE   3          1HG2      ILE   3  -7.898  -3.047   0.281
   25   2HG2  ILE   3          2HG2      ILE   3  -7.147  -1.494   0.638
   26   3HG2  ILE   3          3HG2      ILE   3  -7.690  -1.853  -1.000
   27   1HD1  ILE   3          1HD1      ILE   3  -9.511  -3.983   0.010
   28   2HD1  ILE   3          2HD1      ILE   3 -11.236  -3.613   0.025
   29   3HD1  ILE   3          3HD1      ILE   3 -10.499  -4.435   1.400
   30    H    ALA   4           H        ALA   4  -6.826   0.237   1.950
   31    HA   ALA   4           HA       ALA   4  -5.855   1.699  -0.402
   32   1HB   ALA   4          1HB       ALA   4  -5.800   2.634   2.439
   33   2HB   ALA   4          2HB       ALA   4  -6.245   3.518   0.979
   34   3HB   ALA   4          3HB       ALA   4  -4.552   3.147   1.304
   35    H    ALA   5           H        ALA   5  -4.022   0.870  -1.142
   36    HA   ALA   5           HA       ALA   5  -2.317  -0.653   0.719
   37   1HB   ALA   5          1HB       ALA   5  -1.956  -2.310  -0.842
   38   2HB   ALA   5          2HB       ALA   5  -2.380  -1.271  -2.201
   39   3HB   ALA   5          3HB       ALA   5  -3.645  -1.899  -1.143
   40    H    LEU   6           H        LEU   6  -0.421   0.278   1.038
   41    HA   LEU   6           HA       LEU   6   0.861   1.681  -1.205
   42   1HB   LEU   6          2HB       LEU   6  -0.046   3.363   0.286
   43   2HB   LEU   6          1HB       LEU   6   0.717   2.597   1.667
   44    HG   LEU   6           HG       LEU   6   2.928   3.162   0.776
   45   1HD1  LEU   6          1HD1      LEU   6   3.061   4.729  -1.153
   46   2HD1  LEU   6          2HD1      LEU   6   1.353   4.418  -1.461
   47   3HD1  LEU   6          3HD1      LEU   6   2.523   3.104  -1.578
   48   1HD2  LEU   6          1HD2      LEU   6   2.902   5.381   1.426
   49   2HD2  LEU   6          2HD2      LEU   6   1.431   4.755   2.172
   50   3HD2  LEU   6          3HD2      LEU   6   1.333   5.689   0.679
   51    H    LEU   7           H        LEU   7   2.636   0.604  -1.715
   52    HA   LEU   7           HA       LEU   7   4.324  -0.444   0.459
   53   1HB   LEU   7          2HB       LEU   7   3.761  -1.747  -2.220
   54   2HB   LEU   7          1HB       LEU   7   4.837  -2.376  -0.985
   55    HG   LEU   7           HG       LEU   7   1.852  -2.035  -0.700
   56   1HD1  LEU   7          1HD1      LEU   7   3.589  -4.325  -1.456
   57   2HD1  LEU   7          2HD1      LEU   7   1.986  -3.877  -2.039
   58   3HD1  LEU   7          3HD1      LEU   7   2.169  -4.635  -0.457
   59   1HD2  LEU   7          1HD2      LEU   7   3.621  -3.534   1.187
   60   2HD2  LEU   7          2HD2      LEU   7   2.006  -2.879   1.450
   61   3HD2  LEU   7          3HD2      LEU   7   3.393  -1.795   1.362
   62    H    SER   8           H        SER   8   6.277   0.556   0.446
   63    HA   SER   8           HA       SER   8   7.306   1.521  -2.129
   64   1HB   SER   8          2HB       SER   8   8.229   2.701   0.457
   65   2HB   SER   8          1HB       SER   8   8.091   3.451  -1.133
   66    HG   SER   8           HG       SER   8   6.381   3.600   0.852
   67    HA   PRO   9           HA       PRO   9  10.418  -1.532  -1.005
   68   1HB   PRO   9          2HB       PRO   9  11.212  -2.006  -3.520
   69   2HB   PRO   9          1HB       PRO   9   9.674  -2.629  -2.909
   70   1HG   PRO   9          2HG       PRO   9  10.199  -0.222  -4.613
   71   2HG   PRO   9          1HG       PRO   9   8.927  -1.446  -4.773
   72   1HD   PRO   9          2HD       PRO   9   8.549   1.007  -3.605
   73   2HD   PRO   9          1HD       PRO   9   7.591  -0.433  -3.208
   74    H    TYR  10           H        TYR  10  12.428  -1.052  -0.361
   75    HA   TYR  10           HA       TYR  10  14.047   0.785  -1.964
   76   1HB   TYR  10          2HB       TYR  10  12.971   1.340   0.681
   77   2HB   TYR  10          1HB       TYR  10  14.729   1.442   0.653
   78    HD1  TYR  10           1HD      TYR  10  11.625   2.798  -0.810
   79    HD2  TYR  10           2HD      TYR  10  15.842   3.233  -0.459
   80    HE1  TYR  10           1HE      TYR  10  11.470   5.041  -1.809
   81    HE2  TYR  10           2HE      TYR  10  15.700   5.476  -1.456
   82    HH   TYR  10           HH       TYR  10  12.892   6.628  -3.000
   83    H    SER  11           H        SER  11  16.063   0.080  -2.248
   84    HA   SER  11           HA       SER  11  16.908  -2.306  -0.801
   85   1HB   SER  11          2HB       SER  11  18.523  -1.033  -2.982
   86   2HB   SER  11          1HB       SER  11  18.356  -2.739  -2.567
   87    HG   SER  11           HG       SER  11  16.684  -2.870  -3.835
  Start of MODEL   13
    1   1H    TYR   1          1H        TYR   1 -17.621  -1.178   0.422
    2   2H    TYR   1          2H        TYR   1 -16.719  -2.589   0.798
    3   3H    TYR   1          3H        TYR   1 -16.318  -1.655  -0.584
    4    HA   TYR   1           HA       TYR   1 -16.281   0.068   1.553
    5   1HB   TYR   1          2HB       TYR   1 -15.253  -2.673   2.148
    6   2HB   TYR   1          1HB       TYR   1 -14.329  -1.297   2.740
    7    HD1  TYR   1           1HD      TYR   1 -17.871  -2.498   2.647
    8    HD2  TYR   1           2HD      TYR   1 -14.821  -0.515   4.852
    9    HE1  TYR   1           1HE      TYR   1 -19.388  -2.320   4.574
   10    HE2  TYR   1           2HE      TYR   1 -16.329  -0.331   6.785
   11    HH   TYR   1           HH       TYR   1 -18.689  -0.353   7.289
   12    H    THR   2           H        THR   2 -14.016   0.923   1.836
   13    HA   THR   2           HA       THR   2 -12.458   0.535  -0.637
   14    HB   THR   2           HB       THR   2 -12.698   3.100   0.943
   15    HG1  THR   2           1HG      THR   2 -14.079   2.190  -1.346
   16   1HG2  THR   2          1HG2      THR   2 -11.802   4.142  -1.099
   17   2HG2  THR   2          2HG2      THR   2 -11.530   2.534  -1.768
   18   3HG2  THR   2          3HG2      THR   2 -10.659   3.046  -0.323
   19    H    ILE   3           H        ILE   3 -10.315   0.159  -0.434
   20    HA   ILE   3           HA       ILE   3  -9.096   0.506   2.218
   21    HB   ILE   3           HB       ILE   3  -9.088  -1.974   0.527
   22   1HG1  ILE   3          2HG1      ILE   3  -9.344  -1.610   3.511
   23   2HG1  ILE   3          1HG1      ILE   3 -10.722  -1.581   2.415
   24   1HG2  ILE   3          1HG2      ILE   3  -7.302  -2.765   2.225
   25   2HG2  ILE   3          2HG2      ILE   3  -6.968  -1.045   2.431
   26   3HG2  ILE   3          3HG2      ILE   3  -6.791  -1.795   0.842
   27   1HD1  ILE   3          1HD1      ILE   3 -10.812  -3.762   2.944
   28   2HD1  ILE   3          2HD1      ILE   3  -9.102  -3.842   3.367
   29   3HD1  ILE   3          3HD1      ILE   3  -9.594  -3.899   1.675
   30    H    ALA   4           H        ALA   4  -7.047   1.220   2.256
   31    HA   ALA   4           HA       ALA   4  -5.807   1.816  -0.349
   32   1HB   ALA   4          1HB       ALA   4  -6.045   3.345   2.165
   33   2HB   ALA   4          2HB       ALA   4  -6.008   3.905   0.493
   34   3HB   ALA   4          3HB       ALA   4  -4.507   3.473   1.311
   35    H    ALA   5           H        ALA   5  -3.946   0.855  -0.833
   36    HA   ALA   5           HA       ALA   5  -2.156  -0.001   1.318
   37   1HB   ALA   5          1HB       ALA   5  -3.370  -1.797  -0.754
   38   2HB   ALA   5          2HB       ALA   5  -3.256  -2.029   0.990
   39   3HB   ALA   5          3HB       ALA   5  -1.813  -2.173  -0.013
   40    H    LEU   6           H        LEU   6  -0.192   0.743   0.912
   41    HA   LEU   6           HA       LEU   6   0.698   0.945  -1.885
   42   1HB   LEU   6          2HB       LEU   6   0.131   3.171  -1.171
   43   2HB   LEU   6          1HB       LEU   6   1.044   2.979   0.313
   44    HG   LEU   6           HG       LEU   6   3.133   2.865  -1.014
   45   1HD1  LEU   6          1HD1      LEU   6   1.572   2.229  -3.120
   46   2HD1  LEU   6          2HD1      LEU   6   3.210   2.868  -3.264
   47   3HD1  LEU   6          3HD1      LEU   6   1.824   3.949  -3.417
   48   1HD2  LEU   6          1HD2      LEU   6   3.303   5.189  -1.397
   49   2HD2  LEU   6          2HD2      LEU   6   2.151   4.998  -0.076
   50   3HD2  LEU   6          3HD2      LEU   6   1.574   5.341  -1.705
   51    H    LEU   7           H        LEU   7   2.591   0.004  -2.288
   52    HA   LEU   7           HA       LEU   7   4.162  -0.976  -0.016
   53   1HB   LEU   7          2HB       LEU   7   4.211  -1.765  -2.942
   54   2HB   LEU   7          1HB       LEU   7   5.154  -2.525  -1.675
   55    HG   LEU   7           HG       LEU   7   2.147  -2.559  -1.928
   56   1HD1  LEU   7          1HD1      LEU   7   3.504  -4.002  -3.487
   57   2HD1  LEU   7          2HD1      LEU   7   2.352  -4.852  -2.459
   58   3HD1  LEU   7          3HD1      LEU   7   4.069  -4.866  -2.058
   59   1HD2  LEU   7          1HD2      LEU   7   3.300  -4.385  -0.004
   60   2HD2  LEU   7          2HD2      LEU   7   1.977  -3.235   0.183
   61   3HD2  LEU   7          3HD2      LEU   7   3.643  -2.706   0.408
   62    H    SER   8           H        SER   8   5.987   0.090   0.542
   63    HA   SER   8           HA       SER   8   7.216   1.870  -1.415
   64   1HB   SER   8          2HB       SER   8   7.487   1.712   1.594
   65   2HB   SER   8          1HB       SER   8   8.382   2.838   0.574
   66    HG   SER   8           HG       SER   8   5.825   2.980   1.472
   67    HA   PRO   9           HA       PRO   9  10.210  -1.480  -1.721
   68   1HB   PRO   9          2HB       PRO   9  11.397  -0.467  -3.955
   69   2HB   PRO   9          1HB       PRO   9   9.907  -1.415  -3.989
   70   1HG   PRO   9          2HG       PRO   9  10.276   1.545  -4.141
   71   2HG   PRO   9          1HG       PRO   9   9.146   0.508  -5.029
   72   1HD   PRO   9          2HD       PRO   9   8.419   2.010  -2.878
   73   2HD   PRO   9          1HD       PRO   9   7.625   0.482  -3.305
   74    H    TYR  10           H        TYR  10  12.247  -1.642  -0.974
   75    HA   TYR  10           HA       TYR  10  13.612   0.845  -0.229
   76   1HB   TYR  10          2HB       TYR  10  13.574  -1.927   0.879
   77   2HB   TYR  10          1HB       TYR  10  15.018  -0.949   1.120
   78    HD1  TYR  10           1HD      TYR  10  11.410  -1.201   1.832
   79    HD2  TYR  10           2HD      TYR  10  15.028   0.876   2.662
   80    HE1  TYR  10           1HE      TYR  10  10.332  -0.104   3.752
   81    HE2  TYR  10           2HE      TYR  10  13.962   1.977   4.585
   82    HH   TYR  10           HH       TYR  10  11.950   2.428   5.575
   83    H    SER  11           H        SER  11  15.749   1.226  -0.750
   84    HA   SER  11           HA       SER  11  17.319  -0.704  -2.183
   85   1HB   SER  11          2HB       SER  11  17.565   1.009  -4.152
   86   2HB   SER  11          1HB       SER  11  16.205  -0.115  -4.137
   87    HG   SER  11           HG       SER  11  14.878   1.501  -3.876
  Start of MODEL   14
    1   1H    TYR   1          1H        TYR   1 -16.386   0.379   3.033
    2   2H    TYR   1          2H        TYR   1 -17.057   1.959   3.013
    3   3H    TYR   1          3H        TYR   1 -17.073   1.036   4.459
    4    HA   TYR   1           HA       TYR   1 -15.378   2.829   4.291
    5   1HB   TYR   1          2HB       TYR   1 -14.787  -0.068   4.878
    6   2HB   TYR   1          1HB       TYR   1 -13.602   1.194   5.195
    7    HD1  TYR   1           1HD      TYR   1 -16.460  -0.547   6.440
    8    HD2  TYR   1           2HD      TYR   1 -14.300   3.105   6.756
    9    HE1  TYR   1           1HE      TYR   1 -17.510  -0.120   8.622
   10    HE2  TYR   1           2HE      TYR   1 -15.344   3.540   8.939
   11    HH   TYR   1           HH       TYR   1 -17.950   2.345  10.005
   12    H    THR   2           H        THR   2 -13.103   3.152   3.664
   13    HA   THR   2           HA       THR   2 -12.650   2.217   0.914
   14    HB   THR   2           HB       THR   2 -11.368   4.581   2.293
   15    HG1  THR   2           1HG      THR   2 -13.045   5.726   1.769
   16   1HG2  THR   2          1HG2      THR   2 -11.500   3.709  -0.574
   17   2HG2  THR   2          2HG2      THR   2 -10.072   4.028   0.411
   18   3HG2  THR   2          3HG2      THR   2 -11.114   5.360  -0.091
   19    H    ILE   3           H        ILE   3 -10.808   1.165   0.349
   20    HA   ILE   3           HA       ILE   3  -8.889   0.605   2.513
   21    HB   ILE   3           HB       ILE   3  -9.979  -1.190   0.370
   22   1HG1  ILE   3          2HG1      ILE   3  -9.431  -1.768   3.272
   23   2HG1  ILE   3          1HG1      ILE   3 -10.911  -0.973   2.746
   24   1HG2  ILE   3          1HG2      ILE   3  -7.394  -1.568   1.878
   25   2HG2  ILE   3          2HG2      ILE   3  -7.599  -1.450   0.130
   26   3HG2  ILE   3          3HG2      ILE   3  -8.231  -2.849   0.999
   27   1HD1  ILE   3          1HD1      ILE   3  -9.990  -3.767   2.250
   28   2HD1  ILE   3          2HD1      ILE   3 -11.160  -3.003   1.173
   29   3HD1  ILE   3          3HD1      ILE   3 -11.530  -3.188   2.887
   30    H    ALA   4           H        ALA   4  -6.768   0.813   2.138
   31    HA   ALA   4           HA       ALA   4  -5.866   1.414  -0.588
   32   1HB   ALA   4          1HB       ALA   4  -4.671   3.038   1.578
   33   2HB   ALA   4          2HB       ALA   4  -6.313   3.448   1.083
   34   3HB   ALA   4          3HB       ALA   4  -5.007   3.455  -0.102
   35    H    ALA   5           H        ALA   5  -3.981   0.487  -1.117
   36    HA   ALA   5           HA       ALA   5  -2.250  -0.527   1.030
   37   1HB   ALA   5          1HB       ALA   5  -1.896  -2.546  -0.571
   38   2HB   ALA   5          2HB       ALA   5  -3.466  -2.073  -1.220
   39   3HB   ALA   5          3HB       ALA   5  -3.310  -2.505   0.482
   40    H    LEU   6           H        LEU   6  -0.367   0.486   0.788
   41    HA   LEU   6           HA       LEU   6   0.740   0.736  -1.928
   42   1HB   LEU   6          2HB       LEU   6  -0.055   2.917  -1.124
   43   2HB   LEU   6          1HB       LEU   6   0.954   2.760   0.300
   44    HG   LEU   6           HG       LEU   6   2.964   2.863  -1.063
   45   1HD1  LEU   6          1HD1      LEU   6   2.344   3.659  -3.549
   46   2HD1  LEU   6          2HD1      LEU   6   1.014   2.542  -3.252
   47   3HD1  LEU   6          3HD1      LEU   6   2.682   1.983  -3.120
   48   1HD2  LEU   6          1HD2      LEU   6   1.525   5.147  -2.211
   49   2HD2  LEU   6          2HD2      LEU   6   2.936   5.105  -1.154
   50   3HD2  LEU   6          3HD2      LEU   6   1.319   4.943  -0.471
   51    H    LEU   7           H        LEU   7   2.748  -0.015  -2.192
   52    HA   LEU   7           HA       LEU   7   4.257  -0.761   0.226
   53   1HB   LEU   7          2HB       LEU   7   4.294  -2.020  -2.531
   54   2HB   LEU   7          1HB       LEU   7   5.275  -2.539  -1.174
   55    HG   LEU   7           HG       LEU   7   2.271  -2.710  -1.400
   56   1HD1  LEU   7          1HD1      LEU   7   4.180  -4.405  -2.378
   57   2HD1  LEU   7          2HD1      LEU   7   2.526  -4.856  -1.962
   58   3HD1  LEU   7          3HD1      LEU   7   3.827  -5.105  -0.797
   59   1HD2  LEU   7          1HD2      LEU   7   2.385  -3.847   0.795
   60   2HD2  LEU   7          2HD2      LEU   7   2.821  -2.140   0.873
   61   3HD2  LEU   7          3HD2      LEU   7   4.080  -3.374   0.918
   62    H    SER   8           H        SER   8   6.052   0.436   0.579
   63    HA   SER   8           HA       SER   8   7.233   1.871  -1.674
   64   1HB   SER   8          2HB       SER   8   6.604   2.626   0.986
   65   2HB   SER   8          1HB       SER   8   8.362   2.635   0.851
   66    HG   SER   8           HG       SER   8   6.479   4.057  -0.712
   67    HA   PRO   9           HA       PRO   9  10.386  -1.318  -1.287
   68   1HB   PRO   9          2HB       PRO   9  11.488  -0.806  -3.711
   69   2HB   PRO   9          1HB       PRO   9  10.017  -1.764  -3.508
   70   1HG   PRO   9          2HG       PRO   9  10.322   1.100  -4.308
   71   2HG   PRO   9          1HG       PRO   9   9.209  -0.127  -4.937
   72   1HD   PRO   9          2HD       PRO   9   8.477   1.791  -3.139
   73   2HD   PRO   9          1HD       PRO   9   7.697   0.200  -3.241
   74    H    TYR  10           H        TYR  10  12.358  -1.144  -0.421
   75    HA   TYR  10           HA       TYR  10  13.952   1.262  -0.936
   76   1HB   TYR  10          2HB       TYR  10  12.839   0.378   1.650
   77   2HB   TYR  10          1HB       TYR  10  14.549   0.794   1.682
   78    HD1  TYR  10           1HD      TYR  10  11.312   2.058   2.044
   79    HD2  TYR  10           2HD      TYR  10  15.121   3.087   0.452
   80    HE1  TYR  10           1HE      TYR  10  10.721   4.441   2.186
   81    HE2  TYR  10           2HE      TYR  10  14.540   5.473   0.590
   82    HH   TYR  10           HH       TYR  10  12.694   6.826   2.241
   83    H    SER  11           H        SER  11  15.964   0.762  -1.501
   84    HA   SER  11           HA       SER  11  17.019  -1.873  -0.709
   85   1HB   SER  11          2HB       SER  11  16.553  -1.737  -3.124
   86   2HB   SER  11          1HB       SER  11  17.603  -0.326  -3.246
   87    HG   SER  11           HG       SER  11  19.003  -1.864  -3.697
  Start of MODEL   15
    1   1H    TYR   1          1H        TYR   1 -16.427  -2.199  -1.025
    2   2H    TYR   1          2H        TYR   1 -16.994  -0.582  -0.916
    3   3H    TYR   1          3H        TYR   1 -17.712  -1.810   0.043
    4    HA   TYR   1           HA       TYR   1 -16.353  -0.659   1.470
    5   1HB   TYR   1          2HB       TYR   1 -15.353  -3.268   0.434
    6   2HB   TYR   1          1HB       TYR   1 -14.336  -2.410   1.585
    7    HD1  TYR   1           1HD      TYR   1 -17.737  -3.820   1.108
    8    HD2  TYR   1           2HD      TYR   1 -14.816  -2.462   3.887
    9    HE1  TYR   1           1HE      TYR   1 -19.095  -4.703   2.958
   10    HE2  TYR   1           2HE      TYR   1 -16.165  -3.341   5.744
   11    HH   TYR   1           HH       TYR   1 -18.786  -5.447   5.277
   12    H    THR   2           H        THR   2 -14.234   0.196   2.035
   13    HA   THR   2           HA       THR   2 -12.735   1.099  -0.338
   14    HB   THR   2           HB       THR   2 -13.096   2.566   2.284
   15    HG1  THR   2           1HG      THR   2 -14.550   3.805   1.241
   16   1HG2  THR   2          1HG2      THR   2 -10.995   3.143   1.197
   17   2HG2  THR   2          2HG2      THR   2 -12.140   4.482   1.142
   18   3HG2  THR   2          3HG2      THR   2 -11.862   3.500  -0.296
   19    H    ILE   3           H        ILE   3 -10.629   0.613  -0.421
   20    HA   ILE   3           HA       ILE   3  -9.197   0.021   2.056
   21    HB   ILE   3           HB       ILE   3  -9.525  -1.898  -0.234
   22   1HG1  ILE   3          2HG1      ILE   3  -9.595  -2.304   2.753
   23   2HG1  ILE   3          1HG1      ILE   3 -11.016  -1.933   1.782
   24   1HG2  ILE   3          1HG2      ILE   3  -7.483  -2.375   1.900
   25   2HG2  ILE   3          2HG2      ILE   3  -7.044  -1.456   0.461
   26   3HG2  ILE   3          3HG2      ILE   3  -7.628  -3.109   0.303
   27   1HD1  ILE   3          1HD1      ILE   3 -11.007  -3.994   0.748
   28   2HD1  ILE   3          2HD1      ILE   3 -10.504  -4.381   2.393
   29   3HD1  ILE   3          3HD1      ILE   3  -9.304  -4.282   1.105
   30    H    ALA   4           H        ALA   4  -7.118   0.594   2.067
   31    HA   ALA   4           HA       ALA   4  -5.957   1.586  -0.453
   32   1HB   ALA   4          1HB       ALA   4  -6.651   3.490   0.869
   33   2HB   ALA   4          2HB       ALA   4  -4.890   3.398   0.838
   34   3HB   ALA   4          3HB       ALA   4  -5.775   2.871   2.269
   35    H    ALA   5           H        ALA   5  -3.869   1.056  -0.859
   36    HA   ALA   5           HA       ALA   5  -2.291  -0.182   1.277
   37   1HB   ALA   5          1HB       ALA   5  -1.687  -2.070  -0.101
   38   2HB   ALA   5          2HB       ALA   5  -2.670  -1.453  -1.430
   39   3HB   ALA   5          3HB       ALA   5  -3.441  -1.991   0.062
   40    H    LEU   6           H        LEU   6  -0.299   0.599   1.330
   41    HA   LEU   6           HA       LEU   6   0.830   1.760  -1.132
   42   1HB   LEU   6          2HB       LEU   6   0.268   3.533   0.412
   43   2HB   LEU   6          1HB       LEU   6   1.111   2.719   1.716
   44    HG   LEU   6           HG       LEU   6   3.245   3.026   0.440
   45   1HD1  LEU   6          1HD1      LEU   6   2.195   5.205  -1.176
   46   2HD1  LEU   6          2HD1      LEU   6   1.581   3.626  -1.667
   47   3HD1  LEU   6          3HD1      LEU   6   3.320   3.915  -1.604
   48   1HD2  LEU   6          1HD2      LEU   6   2.888   4.519   2.216
   49   2HD2  LEU   6          2HD2      LEU   6   1.626   5.389   1.342
   50   3HD2  LEU   6          3HD2      LEU   6   3.311   5.539   0.840
   51    H    LEU   7           H        LEU   7   2.657   0.856  -1.805
   52    HA   LEU   7           HA       LEU   7   4.332  -0.572   0.152
   53   1HB   LEU   7          2HB       LEU   7   3.666  -1.428  -2.678
   54   2HB   LEU   7          1HB       LEU   7   4.788  -2.257  -1.612
   55    HG   LEU   7           HG       LEU   7   1.811  -1.970  -1.207
   56   1HD1  LEU   7          1HD1      LEU   7   1.572  -3.978  -2.136
   57   2HD1  LEU   7          2HD1      LEU   7   2.960  -4.637  -1.268
   58   3HD1  LEU   7          3HD1      LEU   7   3.201  -3.757  -2.777
   59   1HD2  LEU   7          1HD2      LEU   7   2.281  -2.169   0.966
   60   2HD2  LEU   7          2HD2      LEU   7   3.969  -2.567   0.655
   61   3HD2  LEU   7          3HD2      LEU   7   2.739  -3.830   0.594
   62    H    SER   8           H        SER   8   6.334   0.304   0.276
   63    HA   SER   8           HA       SER   8   7.434   1.583  -2.127
   64   1HB   SER   8          2HB       SER   8   6.796   2.894   0.176
   65   2HB   SER   8          1HB       SER   8   8.479   2.469   0.488
   66    HG   SER   8           HG       SER   8   7.500   3.851  -1.792
   67    HA   PRO   9           HA       PRO   9  10.303  -1.830  -1.452
   68   1HB   PRO   9          2HB       PRO   9  11.346  -0.845  -4.024
   69   2HB   PRO   9          1HB       PRO   9  10.728  -2.443  -3.602
   70   1HG   PRO   9          2HG       PRO   9   9.349  -0.760  -5.181
   71   2HG   PRO   9          1HG       PRO   9   8.542  -1.864  -4.053
   72   1HD   PRO   9          2HD       PRO   9   9.060   1.071  -3.791
   73   2HD   PRO   9          1HD       PRO   9   7.627   0.130  -3.324
   74    H    TYR  10           H        TYR  10  12.398  -1.914  -0.763
   75    HA   TYR  10           HA       TYR  10  14.010   0.537  -0.981
   76   1HB   TYR  10          2HB       TYR  10  12.867  -0.482   1.391
   77   2HB   TYR  10          1HB       TYR  10  14.589  -0.840   1.479
   78    HD1  TYR  10           1HD      TYR  10  12.232   1.488   2.392
   79    HD2  TYR  10           2HD      TYR  10  16.068   1.274   0.568
   80    HE1  TYR  10           1HE      TYR  10  12.675   3.810   3.067
   81    HE2  TYR  10           2HE      TYR  10  16.524   3.595   1.237
   82    HH   TYR  10           HH       TYR  10  15.711   5.185   3.044
   83    H    SER  11           H        SER  11  16.205   0.260  -1.216
   84    HA   SER  11           HA       SER  11  17.108  -2.084  -2.452
   85   1HB   SER  11          2HB       SER  11  18.619   0.223  -1.217
   86   2HB   SER  11          1HB       SER  11  19.403  -1.073  -2.121
   87    HG   SER  11           HG       SER  11  18.986   0.557  -3.557
  Start of MODEL   16
    1   1H    TYR   1          1H        TYR   1 -17.335  -1.187   1.600
    2   2H    TYR   1          2H        TYR   1 -16.206  -0.970   0.326
    3   3H    TYR   1          3H        TYR   1 -17.221   0.328   0.808
    4    HA   TYR   1           HA       TYR   1 -16.131   0.622   2.786
    5   1HB   TYR   1          2HB       TYR   1 -14.944  -2.091   2.189
    6   2HB   TYR   1          1HB       TYR   1 -14.322  -1.041   3.457
    7    HD1  TYR   1           1HD      TYR   1 -16.432  -3.725   2.833
    8    HD2  TYR   1           2HD      TYR   1 -16.271  -0.111   5.072
    9    HE1  TYR   1           1HE      TYR   1 -18.113  -4.620   4.388
   10    HE2  TYR   1           2HE      TYR   1 -17.951  -0.996   6.633
   11    HH   TYR   1           HH       TYR   1 -19.747  -3.836   5.987
   12    H    THR   2           H        THR   2 -13.852   1.332   3.150
   13    HA   THR   2           HA       THR   2 -12.571   1.942   0.569
   14    HB   THR   2           HB       THR   2 -12.309   3.475   3.161
   15    HG1  THR   2           1HG      THR   2 -13.806   4.880   2.326
   16   1HG2  THR   2          1HG2      THR   2 -11.659   5.322   1.559
   17   2HG2  THR   2          2HG2      THR   2 -11.446   4.054   0.351
   18   3HG2  THR   2          3HG2      THR   2 -10.474   4.043   1.823
   19    H    ILE   3           H        ILE   3 -10.616   1.123   0.185
   20    HA   ILE   3           HA       ILE   3  -8.914   0.393   2.462
   21    HB   ILE   3           HB       ILE   3  -9.695  -1.391   0.175
   22   1HG1  ILE   3          2HG1      ILE   3  -9.363  -2.100   3.073
   23   2HG1  ILE   3          1HG1      ILE   3 -10.824  -1.301   2.502
   24   1HG2  ILE   3          1HG2      ILE   3  -7.211  -1.550   1.871
   25   2HG2  ILE   3          2HG2      ILE   3  -7.327  -1.533   0.112
   26   3HG2  ILE   3          3HG2      ILE   3  -7.883  -2.940   1.018
   27   1HD1  ILE   3          1HD1      ILE   3 -11.374  -3.548   2.465
   28   2HD1  ILE   3          2HD1      ILE   3  -9.793  -4.028   1.848
   29   3HD1  ILE   3          3HD1      ILE   3 -10.943  -3.211   0.789
   30    H    ALA   4           H        ALA   4  -6.793   0.752   2.220
   31    HA   ALA   4           HA       ALA   4  -5.851   1.680  -0.412
   32   1HB   ALA   4          1HB       ALA   4  -5.962   3.137   2.091
   33   2HB   ALA   4          2HB       ALA   4  -5.645   3.720   0.457
   34   3HB   ALA   4          3HB       ALA   4  -4.326   3.074   1.434
   35    H    ALA   5           H        ALA   5  -4.101   0.665  -1.125
   36    HA   ALA   5           HA       ALA   5  -2.356  -0.691   0.825
   37   1HB   ALA   5          1HB       ALA   5  -3.336  -2.520  -0.150
   38   2HB   ALA   5          2HB       ALA   5  -1.965  -2.282  -1.234
   39   3HB   ALA   5          3HB       ALA   5  -3.567  -1.708  -1.698
   40    H    LEU   6           H        LEU   6  -0.439   0.284   0.855
   41    HA   LEU   6           HA       LEU   6   0.722   1.152  -1.707
   42   1HB   LEU   6          2HB       LEU   6  -0.037   3.115  -0.508
   43   2HB   LEU   6          1HB       LEU   6   0.815   2.602   0.936
   44    HG   LEU   6           HG       LEU   6   2.965   2.860  -0.298
   45   1HD1  LEU   6          1HD1      LEU   6   1.650   4.517  -2.359
   46   2HD1  LEU   6          2HD1      LEU   6   1.522   2.769  -2.552
   47   3HD1  LEU   6          3HD1      LEU   6   3.109   3.531  -2.451
   48   1HD2  LEU   6          1HD2      LEU   6   2.064   4.616   1.176
   49   2HD2  LEU   6          2HD2      LEU   6   1.249   5.339  -0.212
   50   3HD2  LEU   6          3HD2      LEU   6   3.010   5.275  -0.158
   51    H    LEU   7           H        LEU   7   2.688   0.386  -2.121
   52    HA   LEU   7           HA       LEU   7   4.251  -0.745   0.110
   53   1HB   LEU   7          2HB       LEU   7   4.055  -1.745  -2.746
   54   2HB   LEU   7          1HB       LEU   7   5.096  -2.425  -1.509
   55    HG   LEU   7           HG       LEU   7   2.078  -2.438  -1.519
   56   1HD1  LEU   7          1HD1      LEU   7   2.304  -4.325  -2.659
   57   2HD1  LEU   7          2HD1      LEU   7   3.147  -5.018  -1.274
   58   3HD1  LEU   7          3HD1      LEU   7   4.062  -4.232  -2.561
   59   1HD2  LEU   7          1HD2      LEU   7   4.052  -3.393   0.547
   60   2HD2  LEU   7          2HD2      LEU   7   2.349  -3.851   0.519
   61   3HD2  LEU   7          3HD2      LEU   7   2.804  -2.162   0.743
   62    H    SER   8           H        SER   8   6.135   0.333   0.443
   63    HA   SER   8           HA       SER   8   7.332   1.737  -1.838
   64   1HB   SER   8          2HB       SER   8   6.578   2.711   0.701
   65   2HB   SER   8          1HB       SER   8   8.341   2.649   0.703
   66    HG   SER   8           HG       SER   8   7.196   4.606  -0.181
   67    HA   PRO   9           HA       PRO   9  10.468  -1.386  -1.022
   68   1HB   PRO   9          2HB       PRO   9  11.517  -1.325  -3.493
   69   2HB   PRO   9          1HB       PRO   9   9.979  -2.128  -3.156
   70   1HG   PRO   9          2HG       PRO   9  10.487   0.574  -4.341
   71   2HG   PRO   9          1HG       PRO   9   9.302  -0.654  -4.822
   72   1HD   PRO   9          2HD       PRO   9   8.699   1.530  -3.274
   73   2HD   PRO   9          1HD       PRO   9   7.795   0.004  -3.227
   74    H    TYR  10           H        TYR  10  12.622  -1.229  -0.516
   75    HA   TYR  10           HA       TYR  10  14.005   1.275  -1.195
   76   1HB   TYR  10          2HB       TYR  10  13.050   1.057   1.240
   77   2HB   TYR  10          1HB       TYR  10  14.441   0.005   1.485
   78    HD1  TYR  10           1HD      TYR  10  13.475   3.431   0.419
   79    HD2  TYR  10           2HD      TYR  10  16.568   0.912   1.903
   80    HE1  TYR  10           1HE      TYR  10  14.891   5.404   0.802
   81    HE2  TYR  10           2HE      TYR  10  17.991   2.880   2.291
   82    HH   TYR  10           HH       TYR  10  17.816   5.250   2.600
   83    H    SER  11           H        SER  11  15.900   0.932  -2.130
   84    HA   SER  11           HA       SER  11  17.045  -1.748  -2.078
   85   1HB   SER  11          2HB       SER  11  18.663  -0.428  -3.768
   86   2HB   SER  11          1HB       SER  11  17.115  -1.107  -4.272
   87    HG   SER  11           HG       SER  11  17.545   1.172  -4.825
  Start of MODEL   17
    1   1H    TYR   1          1H        TYR   1 -16.967  -3.560   0.651
    2   2H    TYR   1          2H        TYR   1 -15.425  -4.298   0.487
    3   3H    TYR   1          3H        TYR   1 -16.046  -3.313  -0.774
    4    HA   TYR   1           HA       TYR   1 -16.079  -1.460   0.853
    5   1HB   TYR   1          2HB       TYR   1 -14.495  -3.550   2.351
    6   2HB   TYR   1          1HB       TYR   1 -14.383  -1.832   2.717
    7    HD1  TYR   1           1HD      TYR   1 -16.557  -4.794   2.818
    8    HD2  TYR   1           2HD      TYR   1 -16.170  -0.683   3.842
    9    HE1  TYR   1           1HE      TYR   1 -18.516  -4.983   4.294
   10    HE2  TYR   1           2HE      TYR   1 -18.126  -0.862   5.321
   11    HH   TYR   1           HH       TYR   1 -20.232  -3.523   5.273
   12    H    THR   2           H        THR   2 -14.087  -0.103   1.046
   13    HA   THR   2           HA       THR   2 -12.110  -0.900  -0.990
   14    HB   THR   2           HB       THR   2 -12.885   1.928  -0.275
   15    HG1  THR   2           1HG      THR   2 -13.770   0.391  -2.485
   16   1HG2  THR   2          1HG2      THR   2 -12.041   1.945  -2.856
   17   2HG2  THR   2          2HG2      THR   2 -10.971   0.745  -2.132
   18   3HG2  THR   2          3HG2      THR   2 -11.051   2.373  -1.460
   19    H    ILE   3           H        ILE   3  -9.982  -0.760  -0.507
   20    HA   ILE   3           HA       ILE   3  -9.200   0.553   1.990
   21    HB   ILE   3           HB       ILE   3  -8.713  -2.329   1.293
   22   1HG1  ILE   3          2HG1      ILE   3  -9.405  -1.080   3.939
   23   2HG1  ILE   3          1HG1      ILE   3 -10.635  -1.448   2.735
   24   1HG2  ILE   3          1HG2      ILE   3  -7.273  -1.586   3.656
   25   2HG2  ILE   3          2HG2      ILE   3  -6.698  -0.623   2.301
   26   3HG2  ILE   3          3HG2      ILE   3  -6.680  -2.381   2.199
   27   1HD1  ILE   3          1HD1      ILE   3  -8.730  -3.492   3.841
   28   2HD1  ILE   3          2HD1      ILE   3 -10.167  -3.773   2.857
   29   3HD1  ILE   3          3HD1      ILE   3 -10.332  -3.175   4.507
   30    H    ALA   4           H        ALA   4  -7.285   1.537   1.948
   31    HA   ALA   4           HA       ALA   4  -5.896   1.604  -0.628
   32   1HB   ALA   4          1HB       ALA   4  -5.302   3.458   1.644
   33   2HB   ALA   4          2HB       ALA   4  -6.752   3.683   0.664
   34   3HB   ALA   4          3HB       ALA   4  -5.159   3.734  -0.092
   35    H    ALA   5           H        ALA   5  -3.882   0.862  -0.910
   36    HA   ALA   5           HA       ALA   5  -2.282   0.183   1.460
   37   1HB   ALA   5          1HB       ALA   5  -2.648  -1.628  -0.925
   38   2HB   ALA   5          2HB       ALA   5  -3.408  -1.851   0.650
   39   3HB   ALA   5          3HB       ALA   5  -1.654  -1.949   0.495
   40    H    LEU   6           H        LEU   6  -0.292   0.977   1.359
   41    HA   LEU   6           HA       LEU   6   0.719   1.882  -1.247
   42   1HB   LEU   6          2HB       LEU   6   0.503   3.637   0.420
   43   2HB   LEU   6          1HB       LEU   6   1.481   2.720   1.550
   44    HG   LEU   6           HG       LEU   6   3.412   2.934   0.006
   45   1HD1  LEU   6          1HD1      LEU   6   1.981   3.238  -2.036
   46   2HD1  LEU   6          2HD1      LEU   6   3.342   4.349  -1.894
   47   3HD1  LEU   6          3HD1      LEU   6   1.711   4.899  -1.509
   48   1HD2  LEU   6          1HD2      LEU   6   3.317   5.630   0.224
   49   2HD2  LEU   6          2HD2      LEU   6   3.717   4.540   1.551
   50   3HD2  LEU   6          3HD2      LEU   6   2.074   5.162   1.383
   51    H    LEU   7           H        LEU   7   2.604   1.148  -2.069
   52    HA   LEU   7           HA       LEU   7   3.998  -0.931  -0.521
   53   1HB   LEU   7          2HB       LEU   7   3.842  -0.529  -3.522
   54   2HB   LEU   7          1HB       LEU   7   4.705  -1.828  -2.719
   55    HG   LEU   7           HG       LEU   7   1.717  -1.400  -2.735
   56   1HD1  LEU   7          1HD1      LEU   7   3.258  -3.734  -3.823
   57   2HD1  LEU   7          2HD1      LEU   7   2.885  -2.314  -4.801
   58   3HD1  LEU   7          3HD1      LEU   7   1.578  -3.286  -4.121
   59   1HD2  LEU   7          1HD2      LEU   7   2.499  -3.949  -1.731
   60   2HD2  LEU   7          2HD2      LEU   7   1.556  -2.689  -0.938
   61   3HD2  LEU   7          3HD2      LEU   7   3.313  -2.698  -0.795
   62    H    SER   8           H        SER   8   5.979  -0.371   0.245
   63    HA   SER   8           HA       SER   8   7.426   1.770  -1.139
   64   1HB   SER   8          2HB       SER   8   7.027   1.111   1.708
   65   2HB   SER   8          1HB       SER   8   8.678   1.549   1.273
   66    HG   SER   8           HG       SER   8   7.655   3.436   1.740
   67    HA   PRO   9           HA       PRO   9  10.049  -1.736  -2.186
   68   1HB   PRO   9          2HB       PRO   9  11.382  -0.400  -4.144
   69   2HB   PRO   9          1HB       PRO   9   9.792  -1.133  -4.383
   70   1HG   PRO   9          2HG       PRO   9  10.507   1.722  -3.882
   71   2HG   PRO   9          1HG       PRO   9   9.278   1.045  -4.964
   72   1HD   PRO   9          2HD       PRO   9   8.710   2.113  -2.517
   73   2HD   PRO   9          1HD       PRO   9   7.731   0.846  -3.281
   74    H    TYR  10           H        TYR  10  12.052  -2.263  -1.492
   75    HA   TYR  10           HA       TYR  10  13.747  -0.086  -0.455
   76   1HB   TYR  10          2HB       TYR  10  12.616  -2.199   0.954
   77   2HB   TYR  10          1HB       TYR  10  14.280  -2.709   0.697
   78    HD1  TYR  10           1HD      TYR  10  12.339   0.281   1.822
   79    HD2  TYR  10           2HD      TYR  10  15.878  -2.045   2.224
   80    HE1  TYR  10           1HE      TYR  10  13.052   1.703   3.697
   81    HE2  TYR  10           2HE      TYR  10  16.601  -0.631   4.100
   82    HH   TYR  10           HH       TYR  10  15.568   0.858   5.788
   83    H    SER  11           H        SER  11  16.032  -0.360  -0.609
   84    HA   SER  11           HA       SER  11  16.816  -2.130  -2.826
   85   1HB   SER  11          2HB       SER  11  17.104   0.266  -3.294
   86   2HB   SER  11          1HB       SER  11  18.123   0.428  -1.864
   87    HG   SER  11           HG       SER  11  19.228   0.143  -3.945
  Start of MODEL   18
    1   1H    TYR   1          1H        TYR   1 -16.544  -1.271   1.500
    2   2H    TYR   1          2H        TYR   1 -17.432   0.180   1.723
    3   3H    TYR   1          3H        TYR   1 -17.378  -0.995   2.971
    4    HA   TYR   1           HA       TYR   1 -15.926   1.078   3.113
    5   1HB   TYR   1          2HB       TYR   1 -15.125  -1.784   3.620
    6   2HB   TYR   1          1HB       TYR   1 -14.109  -0.442   4.134
    7    HD1  TYR   1           1HD      TYR   1 -17.352  -2.113   4.626
    8    HD2  TYR   1           2HD      TYR   1 -14.713   0.921   6.013
    9    HE1  TYR   1           1HE      TYR   1 -18.687  -1.902   6.680
   10    HE2  TYR   1           2HE      TYR   1 -16.040   1.141   8.072
   11    HH   TYR   1           HH       TYR   1 -18.663   0.587   8.641
   12    H    THR   2           H        THR   2 -13.672   1.687   2.755
   13    HA   THR   2           HA       THR   2 -12.738   0.835   0.095
   14    HB   THR   2           HB       THR   2 -12.119   3.459   1.454
   15    HG1  THR   2           1HG      THR   2 -14.114   2.925  -0.488
   16   1HG2  THR   2          1HG2      THR   2 -10.783   3.828  -0.261
   17   2HG2  THR   2          2HG2      THR   2 -12.162   3.669  -1.350
   18   3HG2  THR   2          3HG2      THR   2 -11.188   2.256  -0.949
   19    H    ILE   3           H        ILE   3 -10.693   0.123  -0.159
   20    HA   ILE   3           HA       ILE   3  -8.982   0.086   2.239
   21    HB   ILE   3           HB       ILE   3  -9.379  -1.994   0.107
   22   1HG1  ILE   3          2HG1      ILE   3  -9.259  -2.232   3.110
   23   2HG1  ILE   3          1HG1      ILE   3 -10.749  -1.915   2.227
   24   1HG2  ILE   3          1HG2      ILE   3  -6.990  -1.784   0.251
   25   2HG2  ILE   3          2HG2      ILE   3  -7.471  -3.228   1.142
   26   3HG2  ILE   3          3HG2      ILE   3  -7.054  -1.754   2.014
   27   1HD1  ILE   3          1HD1      ILE   3  -9.062  -4.282   1.548
   28   2HD1  ILE   3          2HD1      ILE   3 -10.785  -4.022   1.279
   29   3HD1  ILE   3          3HD1      ILE   3 -10.182  -4.328   2.908
   30    H    ALA   4           H        ALA   4  -6.915   0.696   2.086
   31    HA   ALA   4           HA       ALA   4  -5.862   1.396  -0.569
   32   1HB   ALA   4          1HB       ALA   4  -6.784   3.375   0.788
   33   2HB   ALA   4          2HB       ALA   4  -5.170   3.522   0.091
   34   3HB   ALA   4          3HB       ALA   4  -5.360   3.155   1.805
   35    H    ALA   5           H        ALA   5  -3.920   0.553  -0.935
   36    HA   ALA   5           HA       ALA   5  -2.237  -0.152   1.380
   37   1HB   ALA   5          1HB       ALA   5  -1.968  -1.763  -1.083
   38   2HB   ALA   5          2HB       ALA   5  -3.432  -2.005  -0.131
   39   3HB   ALA   5          3HB       ALA   5  -1.850  -2.246   0.608
   40    H    LEU   6           H        LEU   6  -0.290   0.751   1.381
   41    HA   LEU   6           HA       LEU   6   0.681   1.994  -1.093
   42   1HB   LEU   6          2HB       LEU   6   0.415   3.437   0.893
   43   2HB   LEU   6          1HB       LEU   6   1.560   2.434   1.762
   44    HG   LEU   6           HG       LEU   6   3.320   3.067   0.149
   45   1HD1  LEU   6          1HD1      LEU   6   2.841   4.012  -1.797
   46   2HD1  LEU   6          2HD1      LEU   6   2.078   5.376  -0.982
   47   3HD1  LEU   6          3HD1      LEU   6   1.126   3.948  -1.389
   48   1HD2  LEU   6          1HD2      LEU   6   3.740   4.558   1.743
   49   2HD2  LEU   6          2HD2      LEU   6   2.022   4.788   2.068
   50   3HD2  LEU   6          3HD2      LEU   6   2.815   5.730   0.804
   51    H    LEU   7           H        LEU   7   2.541   1.376  -2.052
   52    HA   LEU   7           HA       LEU   7   4.058  -0.794  -0.755
   53   1HB   LEU   7          2HB       LEU   7   3.643  -0.243  -3.706
   54   2HB   LEU   7          1HB       LEU   7   4.618  -1.544  -3.053
   55    HG   LEU   7           HG       LEU   7   1.627  -1.237  -2.813
   56   1HD1  LEU   7          1HD1      LEU   7   2.750  -3.689  -3.927
   57   2HD1  LEU   7          2HD1      LEU   7   3.105  -2.250  -4.881
   58   3HD1  LEU   7          3HD1      LEU   7   1.434  -2.673  -4.512
   59   1HD2  LEU   7          1HD2      LEU   7   1.799  -2.410  -0.928
   60   2HD2  LEU   7          2HD2      LEU   7   3.519  -2.709  -1.178
   61   3HD2  LEU   7          3HD2      LEU   7   2.321  -3.764  -1.929
   62    H    SER   8           H        SER   8   6.077  -0.234  -0.117
   63    HA   SER   8           HA       SER   8   7.520   1.771  -1.691
   64   1HB   SER   8          2HB       SER   8   8.464   2.679   0.399
   65   2HB   SER   8          1HB       SER   8   6.708   2.835   0.365
   66    HG   SER   8           HG       SER   8   8.309   1.075   1.868
   67    HA   PRO   9           HA       PRO   9  10.164  -1.869  -1.910
   68   1HB   PRO   9          2HB       PRO   9  11.742   0.127  -3.446
   69   2HB   PRO   9          1HB       PRO   9  11.250  -1.508  -3.899
   70   1HG   PRO   9          2HG       PRO   9  10.048   0.628  -4.957
   71   2HG   PRO   9          1HG       PRO   9   9.131  -0.834  -4.551
   72   1HD   PRO   9          2HD       PRO   9   9.279   1.775  -3.105
   73   2HD   PRO   9          1HD       PRO   9   7.899   0.679  -3.322
   74    H    TYR  10           H        TYR  10  11.977  -2.456  -0.811
   75    HA   TYR  10           HA       TYR  10  13.522  -0.321   0.506
   76   1HB   TYR  10          2HB       TYR  10  11.875  -2.250   1.755
   77   2HB   TYR  10          1HB       TYR  10  13.538  -2.732   2.076
   78    HD1  TYR  10           1HD      TYR  10  10.920  -0.335   2.799
   79    HD2  TYR  10           2HD      TYR  10  15.068  -1.164   3.256
   80    HE1  TYR  10           1HE      TYR  10  11.055   1.353   4.583
   81    HE2  TYR  10           2HE      TYR  10  15.215   0.520   5.042
   82    HH   TYR  10           HH       TYR  10  12.492   1.863   6.531
   83    H    SER  11           H        SER  11  15.721  -0.638   0.705
   84    HA   SER  11           HA       SER  11  16.811  -2.797  -0.952
   85   1HB   SER  11          2HB       SER  11  18.070  -0.219   0.017
   86   2HB   SER  11          1HB       SER  11  18.884  -1.422  -0.983
   87    HG   SER  11           HG       SER  11  16.561   0.060  -1.666
  Start of MODEL   19
    1   1H    TYR   1          1H        TYR   1 -15.683  -4.149   0.312
    2   2H    TYR   1          2H        TYR   1 -16.098  -3.105  -0.985
    3   3H    TYR   1          3H        TYR   1 -17.126  -3.229   0.384
    4    HA   TYR   1           HA       TYR   1 -16.060  -1.291   0.768
    5   1HB   TYR   1          2HB       TYR   1 -14.442  -3.510   2.041
    6   2HB   TYR   1          1HB       TYR   1 -14.387  -1.827   2.556
    7    HD1  TYR   1           1HD      TYR   1 -16.781  -4.635   2.045
    8    HD2  TYR   1           2HD      TYR   1 -15.856  -1.088   4.203
    9    HE1  TYR   1           1HE      TYR   1 -18.703  -5.041   3.523
   10    HE2  TYR   1           2HE      TYR   1 -17.775  -1.484   5.689
   11    HH   TYR   1           HH       TYR   1 -19.378  -2.941   6.293
   12    H    THR   2           H        THR   2 -14.062  -0.010   0.858
   13    HA   THR   2           HA       THR   2 -12.178  -0.807  -1.263
   14    HB   THR   2           HB       THR   2 -12.752   2.043  -0.489
   15    HG1  THR   2           1HG      THR   2 -14.544   2.013  -1.569
   16   1HG2  THR   2          1HG2      THR   2 -10.805   1.703  -1.894
   17   2HG2  THR   2          2HG2      THR   2 -12.091   2.520  -2.785
   18   3HG2  THR   2          3HG2      THR   2 -11.785   0.805  -3.053
   19    H    ILE   3           H        ILE   3 -10.059  -0.845  -0.791
   20    HA   ILE   3           HA       ILE   3  -9.166   0.426   1.705
   21    HB   ILE   3           HB       ILE   3  -8.689  -2.412   0.842
   22   1HG1  ILE   3          2HG1      ILE   3  -9.328  -1.263   3.555
   23   2HG1  ILE   3          1HG1      ILE   3 -10.571  -1.704   2.389
   24   1HG2  ILE   3          1HG2      ILE   3  -6.983  -0.745   2.681
   25   2HG2  ILE   3          2HG2      ILE   3  -6.475  -1.665   1.266
   26   3HG2  ILE   3          3HG2      ILE   3  -7.004  -2.508   2.723
   27   1HD1  ILE   3          1HD1      ILE   3  -9.195  -3.349   4.252
   28   2HD1  ILE   3          2HD1      ILE   3  -8.831  -3.909   2.620
   29   3HD1  ILE   3          3HD1      ILE   3 -10.507  -3.774   3.152
   30    H    ALA   4           H        ALA   4  -7.238   1.396   1.665
   31    HA   ALA   4           HA       ALA   4  -5.767   1.333  -0.887
   32   1HB   ALA   4          1HB       ALA   4  -4.968   3.629   0.440
   33   2HB   ALA   4          2HB       ALA   4  -6.698   3.522   0.767
   34   3HB   ALA   4          3HB       ALA   4  -6.113   3.532  -0.898
   35    H    ALA   5           H        ALA   5  -3.817   0.456  -0.836
   36    HA   ALA   5           HA       ALA   5  -2.355   0.411   1.725
   37   1HB   ALA   5          1HB       ALA   5  -2.530  -1.811   1.573
   38   2HB   ALA   5          2HB       ALA   5  -1.322  -1.692   0.293
   39   3HB   ALA   5          3HB       ALA   5  -3.037  -1.745  -0.116
   40    H    LEU   6           H        LEU   6  -0.243   1.017   1.717
   41    HA   LEU   6           HA       LEU   6   0.849   1.931  -0.861
   42   1HB   LEU   6          2HB       LEU   6   0.406   3.709   0.794
   43   2HB   LEU   6          1HB       LEU   6   1.493   2.917   1.919
   44    HG   LEU   6           HG       LEU   6   3.378   3.316   0.421
   45   1HD1  LEU   6          1HD1      LEU   6   2.192   3.195  -1.703
   46   2HD1  LEU   6          2HD1      LEU   6   3.118   4.690  -1.579
   47   3HD1  LEU   6          3HD1      LEU   6   1.370   4.712  -1.342
   48   1HD2  LEU   6          1HD2      LEU   6   2.496   6.036   0.364
   49   2HD2  LEU   6          2HD2      LEU   6   3.648   5.263   1.453
   50   3HD2  LEU   6          3HD2      LEU   6   1.930   5.270   1.848
   51    H    LEU   7           H        LEU   7   2.507   0.819  -1.632
   52    HA   LEU   7           HA       LEU   7   4.159  -0.736   0.248
   53   1HB   LEU   7          2HB       LEU   7   3.592  -1.241  -2.687
   54   2HB   LEU   7          1HB       LEU   7   4.627  -2.232  -1.675
   55    HG   LEU   7           HG       LEU   7   1.637  -1.905  -1.467
   56   1HD1  LEU   7          1HD1      LEU   7   3.219  -4.433  -1.781
   57   2HD1  LEU   7          2HD1      LEU   7   2.707  -3.473  -3.169
   58   3HD1  LEU   7          3HD1      LEU   7   1.503  -4.159  -2.077
   59   1HD2  LEU   7          1HD2      LEU   7   3.627  -2.950   0.489
   60   2HD2  LEU   7          2HD2      LEU   7   2.057  -3.742   0.356
   61   3HD2  LEU   7          3HD2      LEU   7   2.148  -2.030   0.766
   62    H    SER   8           H        SER   8   6.188   0.045   0.541
   63    HA   SER   8           HA       SER   8   7.321   1.754  -1.547
   64   1HB   SER   8          2HB       SER   8   8.964   2.195   0.521
   65   2HB   SER   8          1HB       SER   8   7.449   3.077   0.318
   66    HG   SER   8           HG       SER   8   7.687   0.683   1.819
   67    HA   PRO   9           HA       PRO   9   9.893  -1.884  -2.186
   68   1HB   PRO   9          2HB       PRO   9  10.732  -1.117  -4.643
   69   2HB   PRO   9          1HB       PRO   9   9.146  -1.843  -4.360
   70   1HG   PRO   9          2HG       PRO   9   9.876   1.032  -4.728
   71   2HG   PRO   9          1HG       PRO   9   8.483   0.140  -5.362
   72   1HD   PRO   9          2HD       PRO   9   8.366   1.778  -3.178
   73   2HD   PRO   9          1HD       PRO   9   7.286   0.391  -3.422
   74    H    TYR  10           H        TYR  10  12.026  -2.209  -1.829
   75    HA   TYR  10           HA       TYR  10  13.715   0.180  -1.536
   76   1HB   TYR  10          2HB       TYR  10  13.266  -1.355   0.454
   77   2HB   TYR  10          1HB       TYR  10  14.266  -2.546  -0.371
   78    HD1  TYR  10           1HD      TYR  10  14.390   1.026   0.720
   79    HD2  TYR  10           2HD      TYR  10  16.522  -2.605   0.115
   80    HE1  TYR  10           1HE      TYR  10  16.401   2.051   1.696
   81    HE2  TYR  10           2HE      TYR  10  18.540  -1.591   1.088
   82    HH   TYR  10           HH       TYR  10  18.588   1.805   2.110
   83    H    SER  11           H        SER  11  15.638   0.357  -2.588
   84    HA   SER  11           HA       SER  11  17.214   0.014  -4.192
   85   1HB   SER  11          2HB       SER  11  18.086  -1.717  -2.801
   86   2HB   SER  11          1HB       SER  11  16.793  -2.827  -3.255
   87    HG   SER  11           HG       SER  11  19.154  -2.311  -4.502
  Start of MODEL   20
    1   1H    TYR   1          1H        TYR   1 -17.309  -1.652   0.590
    2   2H    TYR   1          2H        TYR   1 -15.952  -2.547   1.142
    3   3H    TYR   1          3H        TYR   1 -16.208  -2.323  -0.540
    4    HA   TYR   1           HA       TYR   1 -16.048   0.115  -0.077
    5   1HB   TYR   1          2HB       TYR   1 -15.017  -1.099   2.490
    6   2HB   TYR   1          1HB       TYR   1 -14.585   0.528   1.974
    7    HD1  TYR   1           1HD      TYR   1 -16.737  -1.248   4.016
    8    HD2  TYR   1           2HD      TYR   1 -16.763   1.953   1.213
    9    HE1  TYR   1           1HE      TYR   1 -18.806  -0.384   5.030
   10    HE2  TYR   1           2HE      TYR   1 -18.828   2.828   2.221
   11    HH   TYR   1           HH       TYR   1 -20.768   1.864   3.567
   12    H    THR   2           H        THR   2 -13.901   1.116  -0.388
   13    HA   THR   2           HA       THR   2 -12.041  -0.841  -1.547
   14    HB   THR   2           HB       THR   2 -12.206   2.138  -2.043
   15    HG1  THR   2           1HG      THR   2 -14.030   1.135  -2.870
   16   1HG2  THR   2          1HG2      THR   2 -10.859   1.708  -4.005
   17   2HG2  THR   2          2HG2      THR   2 -10.757  -0.001  -3.583
   18   3HG2  THR   2          3HG2      THR   2 -10.005   1.210  -2.545
   19    H    ILE   3           H        ILE   3 -10.138  -1.204  -0.627
   20    HA   ILE   3           HA       ILE   3  -9.261   0.608   1.508
   21    HB   ILE   3           HB       ILE   3  -8.708  -2.305   0.997
   22   1HG1  ILE   3          2HG1      ILE   3  -9.544  -1.073   3.584
   23   2HG1  ILE   3          1HG1      ILE   3 -10.731  -1.244   2.295
   24   1HG2  ILE   3          1HG2      ILE   3  -7.306  -0.500   2.970
   25   2HG2  ILE   3          2HG2      ILE   3  -6.565  -1.328   1.597
   26   3HG2  ILE   3          3HG2      ILE   3  -7.202  -2.261   2.954
   27   1HD1  ILE   3          1HD1      ILE   3 -10.041  -3.144   4.175
   28   2HD1  ILE   3          2HD1      ILE   3  -9.240  -3.685   2.699
   29   3HD1  ILE   3          3HD1      ILE   3 -10.982  -3.404   2.706
   30    H    ALA   4           H        ALA   4  -7.331   1.560   1.505
   31    HA   ALA   4           HA       ALA   4  -5.760   1.353  -0.968
   32   1HB   ALA   4          1HB       ALA   4  -6.147   3.572  -0.874
   33   2HB   ALA   4          2HB       ALA   4  -4.781   3.560   0.242
   34   3HB   ALA   4          3HB       ALA   4  -6.429   3.554   0.866
   35    H    ALA   5           H        ALA   5  -3.754   0.538  -0.946
   36    HA   ALA   5           HA       ALA   5  -2.468   0.119   1.675
   37   1HB   ALA   5          1HB       ALA   5  -1.635  -1.605  -0.565
   38   2HB   ALA   5          2HB       ALA   5  -3.281  -1.847   0.022
   39   3HB   ALA   5          3HB       ALA   5  -1.919  -1.998   1.131
   40    H    LEU   6           H        LEU   6  -0.379   0.720   1.946
   41    HA   LEU   6           HA       LEU   6   0.891   2.113  -0.311
   42   1HB   LEU   6          2HB       LEU   6   0.449   3.591   1.526
   43   2HB   LEU   6          1HB       LEU   6   1.180   2.478   2.666
   44    HG   LEU   6           HG       LEU   6   3.380   2.867   1.624
   45   1HD1  LEU   6          1HD1      LEU   6   2.653   5.270   0.183
   46   2HD1  LEU   6          2HD1      LEU   6   1.901   3.834  -0.514
   47   3HD1  LEU   6          3HD1      LEU   6   3.652   3.908  -0.322
   48   1HD2  LEU   6          1HD2      LEU   6   2.113   5.500   2.335
   49   2HD2  LEU   6          2HD2      LEU   6   3.773   4.975   2.611
   50   3HD2  LEU   6          3HD2      LEU   6   2.456   4.252   3.533
   51    H    LEU   7           H        LEU   7   2.550   1.128  -1.231
   52    HA   LEU   7           HA       LEU   7   4.311  -0.545   0.429
   53   1HB   LEU   7          2HB       LEU   7   3.285  -1.226  -2.342
   54   2HB   LEU   7          1HB       LEU   7   4.462  -2.163  -1.441
   55    HG   LEU   7           HG       LEU   7   1.564  -1.745  -0.709
   56   1HD1  LEU   7          1HD1      LEU   7   2.294  -4.468  -0.915
   57   2HD1  LEU   7          2HD1      LEU   7   2.880  -3.651  -2.363
   58   3HD1  LEU   7          3HD1      LEU   7   1.175  -3.553  -1.925
   59   1HD2  LEU   7          1HD2      LEU   7   2.726  -3.771   0.856
   60   2HD2  LEU   7          2HD2      LEU   7   2.123  -2.202   1.390
   61   3HD2  LEU   7          3HD2      LEU   7   3.819  -2.388   0.942
   62    H    SER   8           H        SER   8   6.361   0.231   0.338
   63    HA   SER   8           HA       SER   8   7.230   1.545  -2.140
   64   1HB   SER   8          2HB       SER   8   7.166   2.548   0.570
   65   2HB   SER   8          1HB       SER   8   8.819   2.531  -0.043
   66    HG   SER   8           HG       SER   8   6.562   3.759  -1.248
   67    HA   PRO   9           HA       PRO   9  10.124  -1.882  -1.746
   68   1HB   PRO   9          2HB       PRO   9  10.780  -1.917  -4.361
   69   2HB   PRO   9          1HB       PRO   9   9.265  -2.602  -3.760
   70   1HG   PRO   9          2HG       PRO   9   9.766   0.032  -5.086
   71   2HG   PRO   9          1HG       PRO   9   8.419  -1.099  -5.312
   72   1HD   PRO   9          2HD       PRO   9   8.279   1.160  -3.762
   73   2HD   PRO   9          1HD       PRO   9   7.275  -0.280  -3.506
   74    H    TYR  10           H        TYR  10  12.267  -1.841  -1.363
   75    HA   TYR  10           HA       TYR  10  13.753   0.570  -2.171
   76   1HB   TYR  10          2HB       TYR  10  13.357  -0.037   0.333
   77   2HB   TYR  10          1HB       TYR  10  14.614  -1.240   0.064
   78    HD1  TYR  10           1HD      TYR  10  13.965   2.099   0.998
   79    HD2  TYR  10           2HD      TYR  10  16.820  -0.330  -1.010
   80    HE1  TYR  10           1HE      TYR  10  15.681   3.815   1.378
   81    HE2  TYR  10           2HE      TYR  10  18.549   1.377  -0.634
   82    HH   TYR  10           HH       TYR  10  17.860   4.319   1.223
   83    H    SER  11           H        SER  11  15.714   0.377  -3.183
   84    HA   SER  11           HA       SER  11  16.283  -2.202  -4.368
   85   1HB   SER  11          2HB       SER  11  16.414  -0.376  -5.883
   86   2HB   SER  11          1HB       SER  11  17.425   0.561  -4.781
   87    HG   SER  11           HG       SER  11  18.858  -0.267  -6.173