*HEADER    IMMUNOGLOBULIN                          11-SEP-06   2J53
*TITLE     SOLUTION STRUCTURE OF GB1 DOMAIN PROTEIN G AND LOW AND HIGH
*TITLE    2 PRESSURE.
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: IMMUNOGLOBULIN G-BINDING PROTEIN G;
*COMPND   3 SYNONYM: PROTEIN G, IGG-BINDING PROTEIN G;
*COMPND   4 CHAIN: A;
*COMPND   5 MUTATION: YES;
*COMPND   6 FRAGMENT: RESIDUES 228-282;
*COMPND   7 ENGINEERED: YES
*SOURCE    MOL_ID: 1;
*SOURCE   2 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE   3 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) PLYSS;
*SOURCE   4 EXPRESSION_SYSTEM_PLASMID: PET15B;
*SOURCE   5 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP.
*KEYWDS    PEPTIDOGLYCAN-ANCHOR, IMMUNOGLOBULIN,
*KEYWDS   2 PRESSURE, CELL WALL, PROTEIN G, IGG-BINDING PROTEIN
*EXPDTA    NMR, REGULARIZED MEAN STRUCTURE
*AUTHOR    D.J.WILTON,R.B.TUNNICLIFFE,Y.O.KAMATARI,K.AKASAKA,
*AUTHOR   2 M.P.WILLIAMSON




!Changes in measured proton chemical shifts going from 30 bar to 2 kbar			
!HN protons			
2	t	hn	0.065
3	y	hn	0.139
4	k	hn	0.045
5	l	hn	-0.058
6	i	hn	-0.033
7	l	hn	0.009
8	n	hn	0.024
9	g	hn	0.124
10	k	hn	-0.098
11	t	hn	0.000
12	l	hn	-0.103
13	k	hn	0.197
14	g	hn	0.093
15	e	hn	0.122
16	t	hn	-0.073
17	t	hn	0.025
18	t	hn	-0.003
19	e	hn	0.152
20	a	hn	0.064
21	v	hn	0.039
22	d	hn	-0.043
23	a	hn	0.085
24	a	hn	0.136
25	t	hn	-0.003
26	a	hn	-0.055
27	e	hn	0.138
28	k	hn	-0.042
29	v	hn	-0.172
30	f	hn	-0.042
31	k	hn	0.086
32	q	hn	-0.115
33	y	hn	0.106
34	a	hn	0.108
35	n	hn	-0.212
36	d	hn	-0.031
37	n	hn	0.041
38	g	hn	-0.045
39	v	hn	-0.016
40	d	hn	0.205
41	g	hn	-0.167
42	e	hn	-0.046
43	w	hn	0.110
44	t	hn	-0.019
45	y	hn	0.050
46	d	hn	0.046
47	d	hn	0.068
48	a	hn	0.060		
49	t	hn	-0.029		
50	k	hn	-0.010		
51	t	hn	0.002		
52	f	hn	0.129		
53	t	hn	-0.029		
54	v	hn	0.036		
55	t	hn	0.088		
56	e	hn	0.157		
					
!Side chain amide					
43	w	he1	-0.022		
					
!Ha					
2	t	ha	0.000		
3	y	ha	-0.014		
4	k	ha	-0.061		
5	l	ha	0.000		
6	i	ha	-0.065		
7	l	ha	0.041		
8	n	ha	-0.082		
10	k	ha	-0.026		
11	t	ha	-0.027		
12	l	ha	-0.055		
13	k	ha	-0.064		
15	e	ha	-0.095		
16	t	ha	0.000		
17	t	ha	-0.067		
18	t	ha	0.000		
19	e	ha	-0.089		
20	a	ha	0.000		
21	v	ha	-0.012		
22	d	ha	-0.064		
23	a	ha	-0.047		
24	a	ha	-0.043		
25	t	ha	-0.049		
26	a	ha	-0.040		
27	e	ha	-0.135		
28	k	ha	-0.040		
29	v	ha	0.011		
30	f	ha	0.000		
31	k	ha	-0.026		
32	q	ha	-0.012		
33	y	ha	-0.054		
34	a	ha	-0.028		
35	n	ha	-0.029		
36	d	ha	-0.052		
37	n	ha	0.000		
39	v	ha	-0.023		
40	d	ha	0.000		
42	e	ha	0.000		
43	w	ha	-0.023		
44	t	ha	0.000		
45	y	ha	0.000		
47	d	ha	-0.091		
48	a	ha	-0.045		
49	t	ha	-0.003		
50	k	ha	-0.017		
51	t	ha	-0.033		
52	f	ha	-0.068		
53	t	ha	-0.050		
54	v	ha	-0.086		
55	t	ha	0.000		
56	e	ha	-0.070		
					
!Non degenerate methyl					
2	t	hg2+	-0.028		
6	i	hg2+	-0.044		
6	i	hd1+	-0.057		
11	t	hg2+	-0.038		
16	t	hg2+	-0.196		
17	t	hg2+	-0.031		
18	t	hg2+	-0.090		
20	a	hb+	-0.052		
23	a	hb+	-0.050		
24	a	hb+	-0.049		
25	t	hg2+	-0.025		
26	a	hb+	-0.066		
34	a	hb+	-0.014		
44	t	hg2+	-0.047		
48	a	hb+	-0.041		
49	t	hg2+	-0.044		
51	t	hg2+	-0.064		
53	t	hg2+	-0.067		
55	t	hg2+	-0.036		
					
!Degenerate protons and methyls: only the summed shift change is used					
!Degenerate methyl					
5	l	hd1+	-0.006	hd2+	-0.060
7	l	hd1+	0.000	hd2+	0.000
12	l	hd1+	-0.018	hd2+	-0.043
21	v	hg1+	-0.045	hg2+	-0.060
29	v	hg1+	-0.041	hg2+	-0.031
39	v	hg1+	-0.031	hg2+	-0.046
54	v	hg1+	0.074	hg2+	0.017
					
!Other degenerate					
3	y	hb1	-0.018	hb2	-0.018
4	k	hb1	-0.044	hb2	-0.038
4	k	hd1	-0.055	hd2	-0.055
4	k	he1	-0.044	he2	-0.044
4	k	hg1	-0.022	hg2	-0.066
5	l	hb1	-0.113	hb2	-0.114
6	i	hg11	-0.079	hg12	-0.014
7	l	hb1	-0.051	hb2	-0.045
8	n	hb1	-0.085	hb2	0.033
9	g	ha1	-0.087	ha2	-0.026
10	k	hb1	-0.014	hb2	-0.016
10	k	hd1	-0.060	hd2	-0.059
10	k	he1	-0.025	he2	0.000
10	k	hg1	0.000	hg2	0.000
12	l	hb1	-0.078	hb2	0.022
13	k	hb1	-0.052	hb2	-0.026
13	k	hd1	-0.050	hd2	-0.029
13	k	he1	-0.062	he2	-0.062
13	k	hg1	0.000	hg2	0.000
14	g	ha1	-0.107	ha2	0.097
15	e	hb1	-0.042	hb2	-0.043
15	e	hg1	-0.022	hg2	-0.022
19	e	hb1	-0.042	hb2	-0.055
19	e	hg1	-0.038	hg2	-0.052
27	e	hb1	-0.076	hb2	-0.052
27	e	hg1	-0.058	hg2	-0.083
28	k	hb1	-0.097	hb2	-0.050
28	k	hd1	-0.052	hd2	-0.053
28	k	he1	-0.044	he2	-0.055
28	k	hg1	-0.052	hg2	0.000
30	f	hb1	-0.018	hb2	-0.029
31	k	hb1	-0.048	hb2	-0.046
31	k	hd1	-0.078	hd2	-0.095
31	k	he1	-0.053	he2	-0.183
31	k	hg1	-0.049	hg2	-0.086
32	q	hb1	-0.049	hb2	-0.054
32	q	hg1	-0.084	hg2	-0.034
33	y	hb1	-0.046	hb2	-0.045
36	d	hb1	-0.022	hb2	0.000
37	n	hb1	-0.009	hb2	-0.013
38	g	ha1	-0.035	ha2	-0.035
40	d	hb1	0.000	hb2	0.000
41	g	ha1	0.060	ha2	-0.149
42	e	hb1	-0.025	hb2	-0.028
42	e	hg1	0.000	hg2	0.000
43	w	hb1	0.053	hb2	-0.071
45	y	hb1	-0.037	hb2	-0.047
46	d	hb1	-0.071	hb2	-0.037
50	k	hb1	-0.156	hb2	-0.030
50	k	hd1	-0.074	hd2	-0.257
50	k	he1	-0.069	he2	-0.058
50	k	hg1	-0.036	hg2	-0.067
52	f	hb1	-0.009	hb2	-0.031
56	e	hb1	-0.053	hb2	-0.009
56	e	hg1	-0.078	hg2	-0.078
					
!Other non-degenerate					
2	t	hb	-0.041		
5	l	hg	-0.088		
6	i	hb	-0.047		
7	l	hg	-0.081		
11	t	hb	0.004		
12	l	hg	0.004		
16	t	hb	-0.154
17	t	hb	-0.012
18	t	hb	-0.078
21	v	hb	-0.020
25	t	hb	-0.037
29	v	hb	-0.031
39	v	hb	-0.049
44	t	hb	-0.008
49	t	hb	-0.050
51	t	hb	-0.068
53	t	hb	-0.050
54	v	hb	-0.213
55	t	hb	-0.052
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   MET   1           HT1      MET   1 -13.120   2.518   4.614
    2    H2   MET   1           HT3      MET   1 -13.219   2.729   2.937
    3    H3   MET   1           HT2      MET   1 -14.607   2.319   3.826
    4    HA   MET   1           HA       MET   1 -14.040   0.141   4.027
    5   1HB   MET   1           HB2      MET   1 -12.804   1.247   1.511
    6   2HB   MET   1           HB1      MET   1 -12.716  -0.478   1.862
    7   1HG   MET   1           HG2      MET   1 -15.341   1.022   1.960
    8   2HG   MET   1           HG1      MET   1 -14.727   0.327   0.460
    9   1HE   MET   1           HE3      MET   1 -17.432  -0.444   1.375
   10   2HE   MET   1           HE2      MET   1 -16.657  -1.305   0.047
   11   3HE   MET   1           HE1      MET   1 -17.455  -2.212   1.329
   12    H    THR   2           HN       THR   2 -12.698  -1.014   5.308
   13    HA   THR   2           HA       THR   2 -10.173  -0.120   6.234
   14    HB   THR   2           HB       THR   2 -11.058  -3.014   6.064
   15    HG1  THR   2           HG1      THR   2 -11.811  -0.889   7.763
   16   1HG2  THR   2          1HG2      THR   2  -9.248  -1.463   7.931
   17   2HG2  THR   2          3HG2      THR   2  -9.816  -3.100   8.257
   18   3HG2  THR   2          2HG2      THR   2  -8.793  -2.784   6.855
   19    H    TYR   3           HN       TYR   3  -8.144  -0.225   5.367
   20    HA   TYR   3           HA       TYR   3  -7.623  -2.188   3.189
   21   1HB   TYR   3           HB2      TYR   3  -7.571   0.799   2.976
   22   2HB   TYR   3           HB1      TYR   3  -6.345  -0.116   2.096
   23    HD1  TYR   3           HD1      TYR   3  -9.537   1.257   1.834
   24    HD2  TYR   3           HD2      TYR   3  -7.366  -2.325   0.890
   25    HE1  TYR   3           HE1      TYR   3 -11.204   0.706   0.084
   26    HE2  TYR   3           HE2      TYR   3  -9.033  -2.874  -0.862
   27    HH   TYR   3           HH       TYR   3 -11.159  -0.690  -2.101
   28    H    LYS   4           HN       LYS   4  -5.528  -2.970   3.218
   29    HA   LYS   4           HA       LYS   4  -3.584  -1.642   5.065
   30   1HB   LYS   4           HB2      LYS   4  -4.653  -3.648   6.128
   31   2HB   LYS   4           HB1      LYS   4  -4.002  -4.636   4.819
   32   1HG   LYS   4           HG2      LYS   4  -1.698  -3.683   5.455
   33   2HG   LYS   4           HG1      LYS   4  -2.473  -3.083   6.917
   34   1HD   LYS   4           HD2      LYS   4  -1.572  -5.197   7.528
   35   2HD   LYS   4           HD1      LYS   4  -3.297  -5.484   7.291
   36   1HE   LYS   4           HE2      LYS   4  -2.157  -7.260   6.159
   37   2HE   LYS   4           HE1      LYS   4  -2.728  -6.164   4.899
   38   1HZ   LYS   4           HZ1      LYS   4  -0.390  -5.069   5.333
   39   2HZ   LYS   4           HZ3      LYS   4   0.004  -6.622   5.891
   40   3HZ   LYS   4           HZ2      LYS   4  -0.552  -6.404   4.292
   41    H    LEU   5           HN       LEU   5  -1.463  -1.614   4.352
   42    HA   LEU   5           HA       LEU   5  -0.862  -3.051   1.799
   43   1HB   LEU   5           HB2      LEU   5  -1.341  -0.579   1.454
   44   2HB   LEU   5           HB1      LEU   5   0.085  -0.243   2.433
   45    HG   LEU   5           HG       LEU   5   0.386  -2.174   0.169
   46   1HD1  LEU   5          2HD1      LEU   5  -0.902   0.079  -0.475
   47   2HD1  LEU   5          1HD1      LEU   5   0.737   0.727  -0.434
   48   3HD1  LEU   5          3HD1      LEU   5   0.344  -0.604  -1.519
   49   1HD2  LEU   5          2HD2      LEU   5   2.077  -0.978   2.006
   50   2HD2  LEU   5          1HD2      LEU   5   2.585  -1.744   0.502
   51   3HD2  LEU   5          3HD2      LEU   5   2.320  -0.002   0.559
   52    H    ILE   6           HN       ILE   6   1.125  -4.013   1.748
   53    HA   ILE   6           HA       ILE   6   2.755  -3.894   4.229
   54    HB   ILE   6           HB       ILE   6   3.475  -5.710   1.966
   55   1HG1  ILE   6          2HG1      ILE   6   0.903  -5.846   3.538
   56   2HG1  ILE   6          1HG1      ILE   6   1.141  -6.064   1.807
   57   1HG2  ILE   6          2HG2      ILE   6   4.464  -5.517   4.399
   58   2HG2  ILE   6          1HG2      ILE   6   3.042  -6.461   4.843
   59   3HG2  ILE   6          3HG2      ILE   6   4.205  -7.110   3.689
   60   1HD1  ILE   6          3HD1      ILE   6   2.615  -8.103   2.524
   61   2HD1  ILE   6          2HD1      ILE   6   1.741  -7.976   4.051
   62   3HD1  ILE   6          1HD1      ILE   6   0.859  -8.268   2.551
   63    H    LEU   7           HN       LEU   7   4.139  -2.127   4.110
   64    HA   LEU   7           HA       LEU   7   5.342  -1.304   1.576
   65   1HB   LEU   7           HB2      LEU   7   5.333  -0.328   4.379
   66   2HB   LEU   7           HB1      LEU   7   6.793   0.027   3.460
   67    HG   LEU   7           HG       LEU   7   5.007   0.744   1.601
   68   1HD1  LEU   7          2HD1      LEU   7   3.224   0.026   3.444
   69   2HD1  LEU   7          1HD1      LEU   7   3.533   1.655   4.041
   70   3HD1  LEU   7          3HD1      LEU   7   2.939   1.416   2.399
   71   1HD2  LEU   7          2HD2      LEU   7   6.499   2.086   3.690
   72   2HD2  LEU   7          1HD2      LEU   7   6.158   2.628   2.048
   73   3HD2  LEU   7          3HD2      LEU   7   5.010   2.963   3.342
   74    H    ASN   8           HN       ASN   8   6.414  -3.318   1.004
   75    HA   ASN   8           HA       ASN   8   8.732  -4.086   2.704
   76   1HB   ASN   8           HB2      ASN   8   7.445  -5.964   1.936
   77   2HB   ASN   8           HB1      ASN   8   7.421  -5.355   0.284
   78   1HD2  ASN   8          1HD2      ASN   8   8.660  -6.837  -0.879
   79   2HD2  ASN   8          2HD2      ASN   8  10.218  -7.343  -0.437
   80    H    GLY   9           HN       GLY   9   9.531  -1.779   2.017
   81   1HA   GLY   9           HA1      GLY   9  11.103  -0.521   0.798
   82   2HA   GLY   9           HA2      GLY   9  10.458  -1.293  -0.654
   83    H    LYS  10           HN       LYS  10  13.046  -1.046  -0.956
   84    HA   LYS  10           HA       LYS  10  14.125  -3.681  -1.033
   85   1HB   LYS  10           HB2      LYS  10  14.917  -1.222  -1.996
   86   2HB   LYS  10           HB1      LYS  10  16.125  -1.520  -0.747
   87   1HG   LYS  10           HG2      LYS  10  16.824  -2.418  -2.965
   88   2HG   LYS  10           HG1      LYS  10  16.686  -3.684  -1.745
   89   1HD   LYS  10           HD2      LYS  10  15.213  -4.775  -3.061
   90   2HD   LYS  10           HD1      LYS  10  14.116  -3.401  -2.961
   91   1HE   LYS  10           HE2      LYS  10  16.428  -3.299  -4.882
   92   2HE   LYS  10           HE1      LYS  10  14.974  -4.206  -5.312
   93   1HZ   LYS  10           HZ3      LYS  10  14.213  -1.743  -4.209
   94   2HZ   LYS  10           HZ2      LYS  10  15.348  -1.444  -5.433
   95   3HZ   LYS  10           HZ1      LYS  10  13.928  -2.329  -5.777
   96    H    THR  11           HN       THR  11  15.002  -1.029   1.176
   97    HA   THR  11           HA       THR  11  15.861  -3.071   3.204
   98    HB   THR  11           HB       THR  11  17.189  -1.206   4.208
   99    HG1  THR  11           HG1      THR  11  17.406   0.652   2.752
  100   1HG2  THR  11          1HG2      THR  11  17.686  -1.734   1.267
  101   2HG2  THR  11          3HG2      THR  11  18.865  -1.031   2.370
  102   3HG2  THR  11          2HG2      THR  11  18.302  -2.684   2.618
  103    H    LEU  12           HN       LEU  12  13.940  -0.201   2.575
  104    HA   LEU  12           HA       LEU  12  13.035   0.162   5.301
  105   1HB   LEU  12           HB2      LEU  12  13.052   1.854   3.314
  106   2HB   LEU  12           HB1      LEU  12  11.536   1.088   2.843
  107    HG   LEU  12           HG       LEU  12  11.943   2.054   5.673
  108   1HD1  LEU  12          2HD1      LEU  12  11.083   3.679   3.261
  109   2HD1  LEU  12          1HD1      LEU  12  10.802   4.178   4.928
  110   3HD1  LEU  12          3HD1      LEU  12  12.450   4.003   4.327
  111   1HD2  LEU  12          2HD2      LEU  12   9.685   1.263   3.873
  112   2HD2  LEU  12          1HD2      LEU  12   9.955   0.867   5.570
  113   3HD2  LEU  12          3HD2      LEU  12   9.371   2.469   5.121
  114    H    LYS  13           HN       LYS  13  12.094  -1.690   6.135
  115    HA   LYS  13           HA       LYS  13   9.831  -2.908   4.599
  116   1HB   LYS  13           HB2      LYS  13  11.907  -3.986   6.419
  117   2HB   LYS  13           HB1      LYS  13  10.281  -4.605   6.707
  118   1HG   LYS  13           HG2      LYS  13  11.385  -6.050   5.100
  119   2HG   LYS  13           HG1      LYS  13  10.107  -5.159   4.274
  120   1HD   LYS  13           HD2      LYS  13  11.584  -3.912   3.035
  121   2HD   LYS  13           HD1      LYS  13  12.795  -3.879   4.316
  122   1HE   LYS  13           HE2      LYS  13  13.819  -5.763   3.569
  123   2HE   LYS  13           HE1      LYS  13  12.283  -6.568   3.230
  124   1HZ   LYS  13           HZ2      LYS  13  12.414  -4.522   1.411
  125   2HZ   LYS  13           HZ1      LYS  13  14.006  -5.131   1.454
  126   3HZ   LYS  13           HZ3      LYS  13  12.702  -6.168   1.099
  127    H    GLY  14           HN       GLY  14   7.793  -2.435   5.358
  128   1HA   GLY  14           HA1      GLY  14   7.161  -0.673   7.389
  129   2HA   GLY  14           HA2      GLY  14   7.303  -2.210   8.240
  130    H    GLU  15           HN       GLU  15   5.191  -2.627   8.702
  131    HA   GLU  15           HA       GLU  15   3.360  -3.100   6.403
  132   1HB   GLU  15           HB2      GLU  15   3.729  -4.296   9.071
  133   2HB   GLU  15           HB1      GLU  15   2.039  -3.934   8.703
  134   1HG   GLU  15           HG2      GLU  15   3.648  -5.229   6.545
  135   2HG   GLU  15           HG1      GLU  15   3.206  -6.230   7.925
  136    H    THR  16           HN       THR  16   1.298  -2.021   6.340
  137    HA   THR  16           HA       THR  16   0.742  -0.069   8.505
  138    HB   THR  16           HB       THR  16   0.396   1.743   6.726
  139    HG1  THR  16           HG1      THR  16   1.240  -0.321   5.221
  140   1HG2  THR  16          1HG2      THR  16   2.371   1.442   8.376
  141   2HG2  THR  16          3HG2      THR  16   3.274   0.901   6.962
  142   3HG2  THR  16          2HG2      THR  16   2.590   2.527   7.004
  143    H    THR  17           HN       THR  17  -1.375   0.584   8.626
  144    HA   THR  17           HA       THR  17  -3.292  -0.698   6.723
  145    HB   THR  17           HB       THR  17  -4.756  -1.230   8.515
  146    HG1  THR  17           HG1      THR  17  -4.204  -0.440  10.661
  147   1HG2  THR  17          1HG2      THR  17  -2.107  -2.176   8.588
  148   2HG2  THR  17          3HG2      THR  17  -2.512  -1.794  10.260
  149   3HG2  THR  17          2HG2      THR  17  -3.516  -2.917   9.345
  150    H    THR  18           HN       THR  18  -5.345   0.535   6.507
  151    HA   THR  18           HA       THR  18  -5.541   3.201   7.650
  152    HB   THR  18           HB       THR  18  -3.755   3.464   5.841
  153    HG1  THR  18           HG1      THR  18  -5.118   5.273   4.884
  154   1HG2  THR  18          1HG2      THR  18  -5.199   1.915   4.275
  155   2HG2  THR  18          3HG2      THR  18  -6.043   3.417   3.893
  156   3HG2  THR  18          2HG2      THR  18  -4.313   3.274   3.586
  157    H    GLU  19           HN       GLU  19  -7.224   4.460   6.063
  158    HA   GLU  19           HA       GLU  19  -9.390   2.506   5.393
  159   1HB   GLU  19           HB2      GLU  19  -9.366   4.542   7.423
  160   2HB   GLU  19           HB1      GLU  19 -10.540   4.997   6.186
  161   1HG   GLU  19           HG2      GLU  19 -10.446   2.202   7.352
  162   2HG   GLU  19           HG1      GLU  19 -11.400   3.488   8.084
  163    H    ALA  20           HN       ALA  20 -11.165   3.823   4.111
  164    HA   ALA  20           HA       ALA  20 -10.646   6.088   2.556
  165   1HB   ALA  20           HB2      ALA  20  -9.008   3.812   1.746
  166   2HB   ALA  20           HB3      ALA  20  -8.923   5.490   1.212
  167   3HB   ALA  20           HB1      ALA  20 -10.040   4.368   0.431
  168    H    VAL  21           HN       VAL  21 -12.193   6.278   0.753
  169    HA   VAL  21           HA       VAL  21 -14.643   4.852   1.222
  170    HB   VAL  21           HB       VAL  21 -15.344   5.912  -0.996
  171   1HG1  VAL  21          1HG1      VAL  21 -14.196   7.588   1.253
  172   2HG1  VAL  21          3HG1      VAL  21 -15.212   8.247  -0.029
  173   3HG1  VAL  21          2HG1      VAL  21 -15.860   7.032   1.073
  174   1HG2  VAL  21          3HG2      VAL  21 -12.449   6.511  -0.973
  175   2HG2  VAL  21          2HG2      VAL  21 -13.575   6.443  -2.327
  176   3HG2  VAL  21          1HG2      VAL  21 -13.480   7.894  -1.331
  177    H    ASP  22           HN       ASP  22 -12.527   4.749  -1.677
  178    HA   ASP  22           HA       ASP  22 -13.507   1.960  -2.154
  179   1HB   ASP  22           HB2      ASP  22 -12.879   2.404  -4.538
  180   2HB   ASP  22           HB1      ASP  22 -14.124   3.503  -3.948
  181    H    ALA  23           HN       ALA  23 -11.575   1.159  -3.974
  182    HA   ALA  23           HA       ALA  23  -9.229   0.765  -2.215
  183   1HB   ALA  23           HB1      ALA  23 -10.563  -0.834  -4.107
  184   2HB   ALA  23           HB2      ALA  23  -9.047  -1.220  -3.291
  185   3HB   ALA  23           HB3      ALA  23  -9.024  -0.429  -4.867
  186    H    ALA  24           HN       ALA  24 -10.131   2.440  -5.159
  187    HA   ALA  24           HA       ALA  24  -7.513   3.014  -6.165
  188   1HB   ALA  24           HB1      ALA  24 -10.179   4.432  -6.416
  189   2HB   ALA  24           HB2      ALA  24  -9.358   3.439  -7.621
  190   3HB   ALA  24           HB3      ALA  24  -8.724   5.033  -7.211
  191    H    THR  25           HN       THR  25  -9.632   4.769  -3.904
  192    HA   THR  25           HA       THR  25  -7.840   6.989  -3.468
  193    HB   THR  25           HB       THR  25  -9.895   5.820  -1.559
  194    HG1  THR  25           HG1      THR  25 -10.834   6.371  -3.532
  195   1HG2  THR  25          1HG2      THR  25  -8.156   7.509  -0.699
  196   2HG2  THR  25          3HG2      THR  25  -8.938   8.676  -1.764
  197   3HG2  THR  25          2HG2      THR  25  -9.852   7.925  -0.457
  198    H    ALA  26           HN       ALA  26  -8.391   3.970  -1.639
  199    HA   ALA  26           HA       ALA  26  -6.448   4.331   0.383
  200   1HB   ALA  26           HB2      ALA  26  -7.778   2.005  -0.911
  201   2HB   ALA  26           HB3      ALA  26  -7.617   2.396   0.800
  202   3HB   ALA  26           HB1      ALA  26  -6.270   1.653  -0.064
  203    H    GLU  27           HN       GLU  27  -6.051   2.713  -2.788
  204    HA   GLU  27           HA       GLU  27  -3.268   2.231  -2.633
  205   1HB   GLU  27           HB2      GLU  27  -4.729   1.367  -4.438
  206   2HB   GLU  27           HB1      GLU  27  -4.899   2.999  -5.078
  207   1HG   GLU  27           HG2      GLU  27  -2.094   2.226  -4.671
  208   2HG   GLU  27           HG1      GLU  27  -2.933   1.179  -5.815
  209    H    LYS  28           HN       LYS  28  -5.000   5.122  -3.800
  210    HA   LYS  28           HA       LYS  28  -2.691   6.662  -4.505
  211   1HB   LYS  28           HB2      LYS  28  -5.549   7.132  -4.109
  212   2HB   LYS  28           HB1      LYS  28  -4.586   8.482  -3.512
  213   1HG   LYS  28           HG2      LYS  28  -4.600   9.172  -5.677
  214   2HG   LYS  28           HG1      LYS  28  -3.336   7.962  -5.896
  215   1HD   LYS  28           HD2      LYS  28  -6.184   7.050  -6.056
  216   2HD   LYS  28           HD1      LYS  28  -5.533   7.964  -7.416
  217   1HE   LYS  28           HE2      LYS  28  -4.359   6.180  -8.130
  218   2HE   LYS  28           HE1      LYS  28  -3.618   5.975  -6.542
  219   1HZ   LYS  28           HZ3      LYS  28  -5.830   4.955  -5.867
  220   2HZ   LYS  28           HZ2      LYS  28  -6.164   4.854  -7.533
  221   3HZ   LYS  28           HZ1      LYS  28  -4.815   4.030  -6.890
  222    H    VAL  29           HN       VAL  29  -4.639   6.667  -1.506
  223    HA   VAL  29           HA       VAL  29  -2.979   8.414   0.001
  224    HB   VAL  29           HB       VAL  29  -4.642   6.054   0.956
  225   1HG1  VAL  29          1HG1      VAL  29  -3.374   8.389   2.414
  226   2HG1  VAL  29          3HG1      VAL  29  -4.679   7.422   3.102
  227   3HG1  VAL  29          2HG1      VAL  29  -3.131   6.669   2.721
  228   1HG2  VAL  29          3HG2      VAL  29  -5.590   8.199  -0.359
  229   2HG2  VAL  29          2HG2      VAL  29  -6.464   7.468   0.986
  230   3HG2  VAL  29          1HG2      VAL  29  -5.479   8.905   1.254
  231    H    PHE  30           HN       PHE  30  -2.888   4.859  -0.305
  232    HA   PHE  30           HA       PHE  30  -0.593   4.509   1.396
  233   1HB   PHE  30           HB2      PHE  30  -2.087   2.866  -0.579
  234   2HB   PHE  30           HB1      PHE  30  -0.409   2.401  -0.313
  235    HD1  PHE  30           HD1      PHE  30   0.144   2.843   2.447
  236    HD2  PHE  30           HD2      PHE  30  -3.520   1.506   0.649
  237    HE1  PHE  30           HE1      PHE  30  -0.491   1.735   4.570
  238    HE2  PHE  30           HE2      PHE  30  -4.157   0.397   2.774
  239    HZ   PHE  30           HZ       PHE  30  -2.641   0.512   4.735
  240    H    LYS  31           HN       LYS  31  -0.921   4.800  -2.156
  241    HA   LYS  31           HA       LYS  31   1.816   4.569  -2.825
  242   1HB   LYS  31           HB2      LYS  31  -0.178   4.749  -4.420
  243   2HB   LYS  31           HB1      LYS  31  -0.087   6.493  -4.178
  244   1HG   LYS  31           HG2      LYS  31   2.056   6.648  -5.161
  245   2HG   LYS  31           HG1      LYS  31   2.362   4.920  -4.985
  246   1HD   LYS  31           HD2      LYS  31  -0.013   5.632  -6.616
  247   2HD   LYS  31           HD1      LYS  31   1.547   6.071  -7.312
  248   1HE   LYS  31           HE2      LYS  31   1.087   3.851  -8.076
  249   2HE   LYS  31           HE1      LYS  31   2.309   3.689  -6.809
  250   1HZ   LYS  31           HZ3      LYS  31  -0.625   3.460  -6.320
  251   2HZ   LYS  31           HZ2      LYS  31   0.398   2.121  -6.613
  252   3HZ   LYS  31           HZ1      LYS  31   0.642   3.088  -5.242
  253    H    GLN  32           HN       GLN  32  -0.018   7.528  -2.037
  254    HA   GLN  32           HA       GLN  32   2.124   9.362  -2.255
  255   1HB   GLN  32           HB2      GLN  32  -0.343   9.870  -1.834
  256   2HB   GLN  32           HB1      GLN  32  -0.042   9.498  -0.136
  257   1HG   GLN  32           HG2      GLN  32   0.167  11.918  -0.509
  258   2HG   GLN  32           HG1      GLN  32   1.736  11.238  -0.095
  259   1HE2  GLN  32          1HE2      GLN  32   3.410  11.796  -1.483
  260   2HE2  GLN  32          2HE2      GLN  32   3.195  12.334  -3.083
  261    H    TYR  33           HN       TYR  33   0.934   8.058   0.878
  262    HA   TYR  33           HA       TYR  33   3.146   8.789   2.436
  263   1HB   TYR  33           HB2      TYR  33   1.211   7.822   3.511
  264   2HB   TYR  33           HB1      TYR  33   1.416   6.304   2.634
  265    HD1  TYR  33           HD1      TYR  33   3.247   8.599   4.963
  266    HD2  TYR  33           HD2      TYR  33   2.659   4.564   3.609
  267    HE1  TYR  33           HE1      TYR  33   4.785   7.778   6.730
  268    HE2  TYR  33           HE2      TYR  33   4.197   3.750   5.381
  269    HH   TYR  33           HH       TYR  33   6.351   5.351   6.790
  270    H    ALA  34           HN       ALA  34   2.744   5.734   0.598
  271    HA   ALA  34           HA       ALA  34   5.265   4.598   1.252
  272   1HB   ALA  34           HB2      ALA  34   3.588   4.404  -1.270
  273   2HB   ALA  34           HB3      ALA  34   3.642   3.256   0.068
  274   3HB   ALA  34           HB1      ALA  34   5.035   3.433  -0.999
  275    H    ASN  35           HN       ASN  35   4.381   6.666  -1.538
  276    HA   ASN  35           HA       ASN  35   7.065   6.952  -2.522
  277   1HB   ASN  35           HB2      ASN  35   4.517   8.539  -2.833
  278   2HB   ASN  35           HB1      ASN  35   6.028   9.155  -3.495
  279   1HD2  ASN  35          1HD2      ASN  35   5.732   5.687  -3.405
  280   2HD2  ASN  35          2HD2      ASN  35   5.411   5.471  -5.060
  281    H    ASP  36           HN       ASP  36   5.083   9.021  -0.374
  282    HA   ASP  36           HA       ASP  36   6.979  11.044   0.162
  283   1HB   ASP  36           HB2      ASP  36   4.960   9.772   2.049
  284   2HB   ASP  36           HB1      ASP  36   5.782  11.299   2.344
  285    H    ASN  37           HN       ASN  37   6.589   7.835   1.635
  286    HA   ASN  37           HA       ASN  37   8.859   8.222   3.449
  287   1HB   ASN  37           HB2      ASN  37   6.860   6.104   2.908
  288   2HB   ASN  37           HB1      ASN  37   8.441   5.519   3.420
  289   1HD2  ASN  37          1HD2      ASN  37   7.194   8.663   4.481
  290   2HD2  ASN  37          2HD2      ASN  37   6.966   8.209   6.101
  291    H    GLY  38           HN       GLY  38   8.754   7.879   0.193
  292   1HA   GLY  38           HA1      GLY  38  11.545   7.020   0.066
  293   2HA   GLY  38           HA2      GLY  38  10.537   7.468  -1.309
  294    H    VAL  39           HN       VAL  39   8.435   5.497  -0.380
  295    HA   VAL  39           HA       VAL  39   9.859   2.968  -1.141
  296    HB   VAL  39           HB       VAL  39   7.260   3.290   0.398
  297   1HG1  VAL  39          1HG1      VAL  39   8.788   0.989  -0.707
  298   2HG1  VAL  39          3HG1      VAL  39   8.170   0.792   0.933
  299   3HG1  VAL  39          2HG1      VAL  39   7.060   1.142  -0.391
  300   1HG2  VAL  39          1HG2      VAL  39  10.080   2.647   1.308
  301   2HG2  VAL  39          3HG2      VAL  39   9.138   4.075   1.737
  302   3HG2  VAL  39          2HG2      VAL  39   8.649   2.487   2.323
  303    H    ASP  40           HN       ASP  40   9.286   2.065  -3.043
  304    HA   ASP  40           HA       ASP  40   6.617   2.035  -4.112
  305   1HB   ASP  40           HB2      ASP  40   7.422   4.469  -4.540
  306   2HB   ASP  40           HB1      ASP  40   8.496   3.758  -5.743
  307    H    GLY  41           HN       GLY  41   7.832   2.122  -6.933
  308   1HA   GLY  41           HA1      GLY  41   9.624  -0.257  -6.843
  309   2HA   GLY  41           HA2      GLY  41   9.302   0.740  -8.262
  310    H    GLU  42           HN       GLU  42   8.131  -1.921  -6.305
  311    HA   GLU  42           HA       GLU  42   6.412  -2.753  -8.577
  312   1HB   GLU  42           HB2      GLU  42   8.047  -4.164  -6.843
  313   2HB   GLU  42           HB1      GLU  42   6.432  -4.482  -6.205
  314   1HG   GLU  42           HG2      GLU  42   7.216  -4.811  -9.119
  315   2HG   GLU  42           HG1      GLU  42   7.114  -6.134  -7.959
  316    H    TRP  43           HN       TRP  43   4.169  -3.073  -8.381
  317    HA   TRP  43           HA       TRP  43   2.891  -2.177  -5.828
  318   1HB   TRP  43           HB2      TRP  43   2.660  -0.957  -8.538
  319   2HB   TRP  43           HB1      TRP  43   1.176  -1.088  -7.595
  320    HD1  TRP  43           HD1      TRP  43   4.489   0.724  -7.738
  321    HE1  TRP  43           HE1      TRP  43   4.551   2.562  -5.916
  322    HE3  TRP  43           HE3      TRP  43   0.246  -0.470  -5.160
  323    HZ2  TRP  43           HZ2      TRP  43   3.015   3.373  -3.664
  324    HZ3  TRP  43           HZ3      TRP  43  -0.431   0.850  -3.177
  325    HH2  TRP  43           HH2      TRP  43   0.943   2.767  -2.424
  326    H    THR  44           HN       THR  44   2.108  -4.241  -5.330
  327    HA   THR  44           HA       THR  44   0.258  -5.459  -7.351
  328    HB   THR  44           HB       THR  44   1.617  -7.260  -7.082
  329    HG1  THR  44           HG1      THR  44   0.671  -7.474  -4.438
  330   1HG2  THR  44          1HG2      THR  44   2.498  -5.953  -4.504
  331   2HG2  THR  44          3HG2      THR  44   3.081  -7.533  -5.024
  332   3HG2  THR  44          2HG2      THR  44   3.408  -6.104  -6.002
  333    H    TYR  45           HN       TYR  45  -1.778  -6.223  -6.597
  334    HA   TYR  45           HA       TYR  45  -2.553  -5.907  -3.783
  335   1HB   TYR  45           HB2      TYR  45  -2.935  -3.639  -4.246
  336   2HB   TYR  45           HB1      TYR  45  -3.384  -3.957  -5.918
  337    HD1  TYR  45           HD1      TYR  45  -4.559  -4.341  -2.385
  338    HD2  TYR  45           HD2      TYR  45  -5.637  -4.332  -6.542
  339    HE1  TYR  45           HE1      TYR  45  -6.963  -4.360  -1.767
  340    HE2  TYR  45           HE2      TYR  45  -8.037  -4.351  -5.919
  341    HH   TYR  45           HH       TYR  45  -9.489  -4.037  -4.216
  342    H    ASP  46           HN       ASP  46  -4.397  -7.133  -3.331
  343    HA   ASP  46           HA       ASP  46  -5.711  -8.448  -5.676
  344   1HB   ASP  46           HB2      ASP  46  -4.522 -10.229  -4.809
  345   2HB   ASP  46           HB1      ASP  46  -4.537  -9.581  -3.172
  346    H    ALA  47           HN       ALA  47  -7.945  -9.001  -5.377
  347    HA   ALA  47           HA       ALA  47  -9.343  -7.182  -3.497
  348   1HB   ALA  47           HB2      ALA  47 -10.261  -8.787  -5.894
  349   2HB   ALA  47           HB1      ALA  47 -11.374  -7.902  -4.851
  350   3HB   ALA  47           HB3      ALA  47 -10.135  -7.034  -5.758
  351    H    ALA  48           HN       ALA  48  -8.649 -10.573  -3.918
  352    HA   ALA  48           HA       ALA  48 -10.884 -11.579  -2.352
  353   1HB   ALA  48           HB3      ALA  48  -9.550 -13.663  -2.234
  354   2HB   ALA  48           HB2      ALA  48  -9.592 -13.033  -3.881
  355   3HB   ALA  48           HB1      ALA  48  -8.154 -12.803  -2.886
  356    H    THR  49           HN       THR  49  -7.448 -11.012  -1.611
  357    HA   THR  49           HA       THR  49  -7.891 -11.357   1.275
  358    HB   THR  49           HB       THR  49  -5.505 -10.701   1.455
  359    HG1  THR  49           HG1      THR  49  -5.658 -10.452  -1.374
  360   1HG2  THR  49          2HG2      THR  49  -6.496 -12.864  -0.298
  361   2HG2  THR  49          1HG2      THR  49  -4.789 -12.468  -0.500
  362   3HG2  THR  49          3HG2      THR  49  -5.401 -12.943   1.084
  363    H    LYS  50           HN       LYS  50  -8.178  -8.857  -1.017
  364    HA   LYS  50           HA       LYS  50  -8.651  -6.571  -0.818
  365   1HB   LYS  50           HB2      LYS  50  -9.764  -7.900   1.544
  366   2HB   LYS  50           HB1      LYS  50  -9.390  -6.203   1.841
  367   1HG   LYS  50           HG2      LYS  50 -10.803  -6.948  -0.698
  368   2HG   LYS  50           HG1      LYS  50 -11.725  -6.895   0.807
  369   1HD   LYS  50           HD2      LYS  50 -11.322  -4.606   1.131
  370   2HD   LYS  50           HD1      LYS  50  -9.907  -4.607   0.080
  371   1HE   LYS  50           HE2      LYS  50 -11.166  -4.506  -1.856
  372   2HE   LYS  50           HE1      LYS  50 -12.554  -5.315  -1.118
  373   1HZ   LYS  50           HZ1      LYS  50 -12.528  -3.158   0.363
  374   2HZ   LYS  50           HZ3      LYS  50 -11.758  -2.486  -0.996
  375   3HZ   LYS  50           HZ2      LYS  50 -13.310  -3.174  -1.143
  376    H    THR  51           HN       THR  51  -5.921  -7.666  -0.019
  377    HA   THR  51           HA       THR  51  -5.064  -5.369   1.710
  378    HB   THR  51           HB       THR  51  -4.016  -8.180   1.425
  379    HG1  THR  51           HG1      THR  51  -5.550  -7.583   3.047
  380   1HG2  THR  51          1HG2      THR  51  -2.543  -5.738   2.438
  381   2HG2  THR  51          3HG2      THR  51  -2.094  -7.383   2.881
  382   3HG2  THR  51          2HG2      THR  51  -2.016  -6.873   1.195
  383    H    PHE  52           HN       PHE  52  -3.231  -4.175   1.090
  384    HA   PHE  52           HA       PHE  52  -2.594  -4.330  -1.814
  385   1HB   PHE  52           HB2      PHE  52  -2.422  -2.215   0.304
  386   2HB   PHE  52           HB1      PHE  52  -1.344  -2.105  -1.086
  387    HD1  PHE  52           HD1      PHE  52  -4.890  -2.184  -0.014
  388    HD2  PHE  52           HD2      PHE  52  -2.169  -1.572  -3.279
  389    HE1  PHE  52           HE1      PHE  52  -6.737  -1.244  -1.379
  390    HE2  PHE  52           HE2      PHE  52  -4.015  -0.637  -4.644
  391    HZ   PHE  52           HZ       PHE  52  -6.298  -0.472  -3.693
  392    H    THR  53           HN       THR  53  -0.364  -4.306  -2.524
  393    HA   THR  53           HA       THR  53   1.678  -5.003  -0.456
  394    HB   THR  53           HB       THR  53   2.511  -6.805  -2.068
  395    HG1  THR  53           HG1      THR  53   0.426  -5.796  -3.450
  396   1HG2  THR  53          2HG2      THR  53  -0.216  -7.098  -0.783
  397   2HG2  THR  53          1HG2      THR  53   0.757  -8.445  -1.367
  398   3HG2  THR  53          3HG2      THR  53   1.343  -7.448  -0.038
  399    H    VAL  54           HN       VAL  54   3.700  -4.138  -0.913
  400    HA   VAL  54           HA       VAL  54   4.235  -3.095  -3.650
  401    HB   VAL  54           HB       VAL  54   3.973  -1.464  -1.141
  402   1HG1  VAL  54          3HG1      VAL  54   5.954  -0.926  -3.378
  403   2HG1  VAL  54          2HG1      VAL  54   5.424   0.295  -2.220
  404   3HG1  VAL  54          1HG1      VAL  54   6.320  -1.120  -1.662
  405   1HG2  VAL  54          1HG2      VAL  54   2.348  -1.509  -3.131
  406   2HG2  VAL  54          3HG2      VAL  54   2.905   0.078  -2.600
  407   3HG2  VAL  54          2HG2      VAL  54   3.609  -0.671  -4.033
  408    H    THR  55           HN       THR  55   6.540  -2.733  -4.019
  409    HA   THR  55           HA       THR  55   8.473  -3.370  -1.935
  410    HB   THR  55           HB       THR  55   7.971  -5.398  -4.137
  411    HG1  THR  55           HG1      THR  55   7.030  -5.161  -1.711
  412   1HG2  THR  55          1HG2      THR  55  10.259  -5.019  -2.208
  413   2HG2  THR  55          3HG2      THR  55   9.865  -6.606  -2.865
  414   3HG2  THR  55          2HG2      THR  55  10.327  -5.294  -3.949
  415    H    GLU  56           HN       GLU  56  10.617  -2.881  -2.601
  416    HA   GLU  56           HA       GLU  56  10.761  -1.278  -5.094
  417   1HB   GLU  56           HB2      GLU  56  12.684  -1.559  -2.767
  418   2HB   GLU  56           HB1      GLU  56  12.907  -0.469  -4.134
  419   1HG   GLU  56           HG2      GLU  56  11.146   0.925  -3.486
  420   2HG   GLU  56           HG1      GLU  56  10.356  -0.339  -2.550

  No H/Q in entry =         420