*HEADER    IMMUNOGLOBULIN                          11-SEP-06   2J52
*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
*REVDAT   1   25-SEP-07 2J52    0




!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 -13.398   2.350   4.805
    2    H2   MET   1           HT3      MET   1 -13.005   2.738   3.200
    3    H3   MET   1           HT2      MET   1 -14.588   2.274   3.598
    4    HA   MET   1           HA       MET   1 -13.954   0.054   4.030
    5   1HB   MET   1           HB2      MET   1 -12.781   1.270   1.525
    6   2HB   MET   1           HB1      MET   1 -12.655  -0.461   1.831
    7   1HG   MET   1           HG2      MET   1 -15.304   0.999   1.958
    8   2HG   MET   1           HG1      MET   1 -14.683   0.309   0.459
    9   1HE   MET   1           HE3      MET   1 -17.303  -0.473   1.202
   10   2HE   MET   1           HE2      MET   1 -16.524  -1.506   0.008
   11   3HE   MET   1           HE1      MET   1 -17.396  -2.232   1.356
   12    H    THR   2           HN       THR   2 -12.583  -0.794   5.523
   13    HA   THR   2           HA       THR   2 -10.020   0.151   6.213
   14    HB   THR   2           HB       THR   2 -11.006  -2.715   6.379
   15    HG1  THR   2           HG1      THR   2 -11.315  -0.460   8.064
   16   1HG2  THR   2          1HG2      THR   2  -8.767  -1.178   7.683
   17   2HG2  THR   2          3HG2      THR   2  -9.498  -2.563   8.491
   18   3HG2  THR   2          2HG2      THR   2  -8.720  -2.768   6.922
   19    H    TYR   3           HN       TYR   3  -8.020  -0.072   5.306
   20    HA   TYR   3           HA       TYR   3  -7.607  -2.211   3.272
   21   1HB   TYR   3           HB2      TYR   3  -7.413   0.751   2.859
   22   2HB   TYR   3           HB1      TYR   3  -6.256  -0.285   2.023
   23    HD1  TYR   3           HD1      TYR   3  -9.406   1.214   1.766
   24    HD2  TYR   3           HD2      TYR   3  -7.383  -2.480   0.934
   25    HE1  TYR   3           HE1      TYR   3 -11.136   0.646   0.088
   26    HE2  TYR   3           HE2      TYR   3  -9.117  -3.046  -0.750
   27    HH   TYR   3           HH       TYR   3 -11.364  -0.759  -1.901
   28    H    LYS   4           HN       LYS   4  -5.483  -2.998   3.236
   29    HA   LYS   4           HA       LYS   4  -3.552  -1.721   5.127
   30   1HB   LYS   4           HB2      LYS   4  -4.618  -3.723   6.150
   31   2HB   LYS   4           HB1      LYS   4  -4.033  -4.696   4.800
   32   1HG   LYS   4           HG2      LYS   4  -1.681  -3.828   5.413
   33   2HG   LYS   4           HG1      LYS   4  -2.409  -3.276   6.921
   34   1HD   LYS   4           HD2      LYS   4  -1.623  -5.430   7.469
   35   2HD   LYS   4           HD1      LYS   4  -3.330  -5.703   7.112
   36   1HE   LYS   4           HE2      LYS   4  -2.219  -7.401   5.901
   37   2HE   LYS   4           HE1      LYS   4  -2.548  -6.162   4.687
   38   1HZ   LYS   4           HZ1      LYS   4  -0.251  -5.262   5.324
   39   2HZ   LYS   4           HZ3      LYS   4   0.009  -6.764   6.069
   40   3HZ   LYS   4           HZ2      LYS   4  -0.305  -6.687   4.398
   41    H    LEU   5           HN       LEU   5  -1.459  -1.584   4.391
   42    HA   LEU   5           HA       LEU   5  -0.789  -3.044   1.871
   43   1HB   LEU   5           HB2      LEU   5  -1.373  -0.598   1.489
   44   2HB   LEU   5           HB1      LEU   5   0.057  -0.193   2.437
   45    HG   LEU   5           HG       LEU   5   0.369  -2.167   0.213
   46   1HD1  LEU   5          2HD1      LEU   5  -0.982   0.000  -0.487
   47   2HD1  LEU   5          1HD1      LEU   5   0.613   0.749  -0.406
   48   3HD1  LEU   5          3HD1      LEU   5   0.332  -0.606  -1.496
   49   1HD2  LEU   5          2HD2      LEU   5   2.025  -0.655   1.980
   50   2HD2  LEU   5          1HD2      LEU   5   2.525  -1.802   0.738
   51   3HD2  LEU   5          3HD2      LEU   5   2.340  -0.095   0.340
   52    H    ILE   6           HN       ILE   6   1.204  -3.974   1.874
   53    HA   ILE   6           HA       ILE   6   2.836  -3.766   4.339
   54    HB   ILE   6           HB       ILE   6   3.634  -5.512   2.037
   55   1HG1  ILE   6          2HG1      ILE   6   1.199  -5.970   3.785
   56   2HG1  ILE   6          1HG1      ILE   6   1.239  -5.867   2.026
   57   1HG2  ILE   6          2HG2      ILE   6   4.659  -5.267   4.458
   58   2HG2  ILE   6          1HG2      ILE   6   3.331  -6.336   4.905
   59   3HG2  ILE   6          3HG2      ILE   6   4.521  -6.858   3.714
   60   1HD1  ILE   6          3HD1      ILE   6   2.934  -7.851   2.202
   61   2HD1  ILE   6          2HD1      ILE   6   2.241  -8.071   3.809
   62   3HD1  ILE   6          1HD1      ILE   6   1.211  -8.181   2.382
   63    H    LEU   7           HN       LEU   7   4.263  -2.071   4.324
   64    HA   LEU   7           HA       LEU   7   5.391  -1.061   1.817
   65   1HB   LEU   7           HB2      LEU   7   5.183  -0.150   4.565
   66   2HB   LEU   7           HB1      LEU   7   6.836   0.036   3.982
   67    HG   LEU   7           HG       LEU   7   5.747   1.066   1.855
   68   1HD1  LEU   7          2HD1      LEU   7   3.427   0.382   3.303
   69   2HD1  LEU   7          1HD1      LEU   7   3.550   2.137   3.406
   70   3HD1  LEU   7          3HD1      LEU   7   3.514   1.348   1.831
   71   1HD2  LEU   7          2HD2      LEU   7   7.014   2.274   3.696
   72   2HD2  LEU   7          1HD2      LEU   7   5.823   3.253   2.842
   73   3HD2  LEU   7          3HD2      LEU   7   5.451   2.612   4.440
   74    H    ASN   8           HN       ASN   8   6.347  -3.218   1.266
   75    HA   ASN   8           HA       ASN   8   8.759  -3.976   2.815
   76   1HB   ASN   8           HB2      ASN   8   7.414  -5.826   2.066
   77   2HB   ASN   8           HB1      ASN   8   7.362  -5.200   0.421
   78   1HD2  ASN   8          1HD2      ASN   8   8.641  -6.522  -0.863
   79   2HD2  ASN   8          2HD2      ASN   8  10.173  -7.109  -0.426
   80    H    GLY   9           HN       GLY   9   9.619  -1.711   2.150
   81   1HA   GLY   9           HA1      GLY   9  11.128  -0.451   0.842
   82   2HA   GLY   9           HA2      GLY   9  10.423  -1.232  -0.576
   83    H    LYS  10           HN       LYS  10  12.972  -1.016  -0.998
   84    HA   LYS  10           HA       LYS  10  14.034  -3.654  -1.080
   85   1HB   LYS  10           HB2      LYS  10  14.743  -1.230  -2.172
   86   2HB   LYS  10           HB1      LYS  10  16.040  -1.477  -1.004
   87   1HG   LYS  10           HG2      LYS  10  16.614  -2.461  -3.206
   88   2HG   LYS  10           HG1      LYS  10  16.496  -3.705  -1.961
   89   1HD   LYS  10           HD2      LYS  10  14.917  -4.770  -3.165
   90   2HD   LYS  10           HD1      LYS  10  13.885  -3.344  -3.082
   91   1HE   LYS  10           HE2      LYS  10  16.139  -3.488  -5.079
   92   2HE   LYS  10           HE1      LYS  10  14.571  -4.225  -5.426
   93   1HZ   LYS  10           HZ3      LYS  10  14.186  -1.653  -4.351
   94   2HZ   LYS  10           HZ2      LYS  10  15.251  -1.544  -5.665
   95   3HZ   LYS  10           HZ1      LYS  10  13.712  -2.249  -5.868
   96    H    THR  11           HN       THR  11  15.103  -0.949   1.001
   97    HA   THR  11           HA       THR  11  16.213  -2.947   2.925
   98    HB   THR  11           HB       THR  11  17.423  -1.026   3.902
   99    HG1  THR  11           HG1      THR  11  17.254   0.912   2.408
  100   1HG2  THR  11          2HG2      THR  11  18.452  -2.256   2.021
  101   2HG2  THR  11          1HG2      THR  11  17.670  -1.159   0.884
  102   3HG2  THR  11          3HG2      THR  11  18.897  -0.550   1.993
  103    H    LEU  12           HN       LEU  12  14.222   0.004   2.819
  104    HA   LEU  12           HA       LEU  12  13.384  -0.151   5.571
  105   1HB   LEU  12           HB2      LEU  12  13.277   1.881   4.033
  106   2HB   LEU  12           HB1      LEU  12  11.855   1.146   3.297
  107    HG   LEU  12           HG       LEU  12  11.852   1.296   6.271
  108   1HD1  LEU  12          2HD1      LEU  12  11.629   3.733   4.483
  109   2HD1  LEU  12          1HD1      LEU  12  11.070   3.685   6.155
  110   3HD1  LEU  12          3HD1      LEU  12  12.784   3.479   5.792
  111   1HD2  LEU  12          2HD2      LEU  12   9.980   1.227   4.000
  112   2HD2  LEU  12          1HD2      LEU  12   9.760   0.659   5.654
  113   3HD2  LEU  12          3HD2      LEU  12   9.509   2.360   5.266
  114    H    LYS  13           HN       LYS  13  11.990  -1.583   6.455
  115    HA   LYS  13           HA       LYS  13   9.927  -2.870   4.702
  116   1HB   LYS  13           HB2      LYS  13  11.995  -4.064   6.426
  117   2HB   LYS  13           HB1      LYS  13  10.374  -4.671   6.762
  118   1HG   LYS  13           HG2      LYS  13  11.342  -6.078   5.059
  119   2HG   LYS  13           HG1      LYS  13  10.098  -5.091   4.293
  120   1HD   LYS  13           HD2      LYS  13  11.611  -3.905   3.053
  121   2HD   LYS  13           HD1      LYS  13  12.814  -3.896   4.343
  122   1HE   LYS  13           HE2      LYS  13  13.799  -5.820   3.618
  123   2HE   LYS  13           HE1      LYS  13  12.257  -6.556   3.167
  124   1HZ   LYS  13           HZ2      LYS  13  12.461  -4.508   1.421
  125   2HZ   LYS  13           HZ1      LYS  13  14.088  -4.991   1.570
  126   3HZ   LYS  13           HZ3      LYS  13  12.907  -6.116   1.092
  127    H    GLY  14           HN       GLY  14   7.904  -2.267   5.405
  128   1HA   GLY  14           HA1      GLY  14   7.189  -0.728   7.551
  129   2HA   GLY  14           HA2      GLY  14   7.324  -2.321   8.298
  130    H    GLU  15           HN       GLU  15   5.100  -2.406   8.743
  131    HA   GLU  15           HA       GLU  15   3.376  -2.986   6.374
  132   1HB   GLU  15           HB2      GLU  15   3.602  -4.091   9.104
  133   2HB   GLU  15           HB1      GLU  15   1.943  -3.789   8.586
  134   1HG   GLU  15           HG2      GLU  15   3.709  -5.087   6.577
  135   2HG   GLU  15           HG1      GLU  15   3.287  -6.066   7.979
  136    H    THR  16           HN       THR  16   1.284  -1.934   6.238
  137    HA   THR  16           HA       THR  16   0.728   0.151   8.289
  138    HB   THR  16           HB       THR  16   0.366   1.833   6.388
  139    HG1  THR  16           HG1      THR  16   1.215  -0.348   5.034
  140   1HG2  THR  16          1HG2      THR  16   2.399   1.564   8.031
  141   2HG2  THR  16          3HG2      THR  16   3.253   1.032   6.583
  142   3HG2  THR  16          2HG2      THR  16   2.538   2.643   6.643
  143    H    THR  17           HN       THR  17  -1.405   0.683   8.495
  144    HA   THR  17           HA       THR  17  -3.344  -0.561   6.590
  145    HB   THR  17           HB       THR  17  -4.615  -1.459   8.291
  146    HG1  THR  17           HG1      THR  17  -4.172  -0.403  10.523
  147   1HG2  THR  17          1HG2      THR  17  -2.040  -2.089   8.548
  148   2HG2  THR  17          3HG2      THR  17  -2.240  -1.260  10.091
  149   3HG2  THR  17          2HG2      THR  17  -3.241  -2.660   9.704
  150    H    THR  18           HN       THR  18  -5.476   0.621   6.583
  151    HA   THR  18           HA       THR  18  -5.690   3.219   7.844
  152    HB   THR  18           HB       THR  18  -3.908   3.636   6.074
  153    HG1  THR  18           HG1      THR  18  -5.383   5.414   5.143
  154   1HG2  THR  18          1HG2      THR  18  -5.307   2.104   4.429
  155   2HG2  THR  18          3HG2      THR  18  -6.147   3.612   4.076
  156   3HG2  THR  18          2HG2      THR  18  -4.410   3.487   3.806
  157    H    GLU  19           HN       GLU  19  -7.405   4.565   6.435
  158    HA   GLU  19           HA       GLU  19  -9.565   2.645   5.648
  159   1HB   GLU  19           HB2      GLU  19  -9.559   4.672   7.663
  160   2HB   GLU  19           HB1      GLU  19 -10.642   5.204   6.377
  161   1HG   GLU  19           HG2      GLU  19 -10.751   2.449   7.655
  162   2HG   GLU  19           HG1      GLU  19 -11.781   3.796   8.126
  163    H    ALA  20           HN       ALA  20 -11.091   3.555   4.054
  164    HA   ALA  20           HA       ALA  20 -10.573   5.938   2.557
  165   1HB   ALA  20           HB2      ALA  20  -8.625   4.156   2.003
  166   2HB   ALA  20           HB3      ALA  20  -9.267   5.252   0.781
  167   3HB   ALA  20           HB1      ALA  20  -9.846   3.586   0.866
  168    H    VAL  21           HN       VAL  21 -12.202   6.199   0.922
  169    HA   VAL  21           HA       VAL  21 -14.627   4.774   1.352
  170    HB   VAL  21           HB       VAL  21 -15.268   5.816  -0.932
  171   1HG1  VAL  21          2HG1      VAL  21 -15.769   6.803   1.307
  172   2HG1  VAL  21          1HG1      VAL  21 -14.219   7.643   1.250
  173   3HG1  VAL  21          3HG1      VAL  21 -15.474   8.028   0.074
  174   1HG2  VAL  21          3HG2      VAL  21 -12.416   6.289  -0.902
  175   2HG2  VAL  21          2HG2      VAL  21 -13.579   6.643  -2.176
  176   3HG2  VAL  21          1HG2      VAL  21 -13.271   7.830  -0.912
  177    H    ASP  22           HN       ASP  22 -12.669   4.684  -1.644
  178    HA   ASP  22           HA       ASP  22 -13.616   1.879  -2.069
  179   1HB   ASP  22           HB2      ASP  22 -13.072   2.327  -4.456
  180   2HB   ASP  22           HB1      ASP  22 -14.230   3.498  -3.826
  181    H    ALA  23           HN       ALA  23 -11.636   1.235  -4.011
  182    HA   ALA  23           HA       ALA  23  -9.287   0.797  -2.240
  183   1HB   ALA  23           HB2      ALA  23  -8.861  -1.107  -3.476
  184   2HB   ALA  23           HB1      ALA  23 -10.589  -0.973  -3.794
  185   3HB   ALA  23           HB3      ALA  23  -9.428  -0.384  -4.982
  186    H    ALA  24           HN       ALA  24 -10.190   2.277  -5.317
  187    HA   ALA  24           HA       ALA  24  -7.603   2.927  -6.302
  188   1HB   ALA  24           HB1      ALA  24 -10.219   4.460  -6.548
  189   2HB   ALA  24           HB2      ALA  24  -9.632   3.222  -7.658
  190   3HB   ALA  24           HB3      ALA  24  -8.783   4.761  -7.526
  191    H    THR  25           HN       THR  25  -9.782   4.712  -4.114
  192    HA   THR  25           HA       THR  25  -8.003   6.949  -3.715
  193    HB   THR  25           HB       THR  25 -10.120   5.857  -1.826
  194    HG1  THR  25           HG1      THR  25 -11.154   6.373  -3.682
  195   1HG2  THR  25          1HG2      THR  25  -8.315   7.601  -1.060
  196   2HG2  THR  25          3HG2      THR  25  -9.238   8.719  -2.062
  197   3HG2  THR  25          2HG2      THR  25 -10.014   7.909  -0.704
  198    H    ALA  26           HN       ALA  26  -8.583   3.988  -1.797
  199    HA   ALA  26           HA       ALA  26  -6.673   4.445   0.245
  200   1HB   ALA  26           HB2      ALA  26  -8.135   2.157  -0.850
  201   2HB   ALA  26           HB3      ALA  26  -7.677   2.493   0.820
  202   3HB   ALA  26           HB1      ALA  26  -6.534   1.704  -0.267
  203    H    GLU  27           HN       GLU  27  -6.234   2.673  -2.837
  204    HA   GLU  27           HA       GLU  27  -3.456   2.191  -2.601
  205   1HB   GLU  27           HB2      GLU  27  -4.886   1.232  -4.379
  206   2HB   GLU  27           HB1      GLU  27  -5.050   2.828  -5.107
  207   1HG   GLU  27           HG2      GLU  27  -2.248   2.060  -4.627
  208   2HG   GLU  27           HG1      GLU  27  -3.080   0.984  -5.746
  209    H    LYS  28           HN       LYS  28  -5.171   5.041  -3.858
  210    HA   LYS  28           HA       LYS  28  -2.864   6.546  -4.658
  211   1HB   LYS  28           HB2      LYS  28  -5.711   7.015  -4.323
  212   2HB   LYS  28           HB1      LYS  28  -4.798   8.367  -3.658
  213   1HG   LYS  28           HG2      LYS  28  -4.794   9.087  -5.825
  214   2HG   LYS  28           HG1      LYS  28  -3.434   7.977  -5.976
  215   1HD   LYS  28           HD2      LYS  28  -6.261   7.001  -6.388
  216   2HD   LYS  28           HD1      LYS  28  -5.379   7.784  -7.697
  217   1HE   LYS  28           HE2      LYS  28  -4.161   5.927  -8.087
  218   2HE   LYS  28           HE1      LYS  28  -3.706   5.807  -6.386
  219   1HZ   LYS  28           HZ3      LYS  28  -5.968   4.850  -5.988
  220   2HZ   LYS  28           HZ2      LYS  28  -6.155   4.754  -7.676
  221   3HZ   LYS  28           HZ1      LYS  28  -4.916   3.869  -6.912
  222    H    VAL  29           HN       VAL  29  -4.784   6.692  -1.643
  223    HA   VAL  29           HA       VAL  29  -3.080   8.465  -0.226
  224    HB   VAL  29           HB       VAL  29  -4.746   6.166   0.860
  225   1HG1  VAL  29          1HG1      VAL  29  -3.443   8.566   2.171
  226   2HG1  VAL  29          3HG1      VAL  29  -4.778   7.688   2.917
  227   3HG1  VAL  29          2HG1      VAL  29  -3.252   6.864   2.596
  228   1HG2  VAL  29          3HG2      VAL  29  -5.676   8.284  -0.561
  229   2HG2  VAL  29          2HG2      VAL  29  -6.574   7.542   0.764
  230   3HG2  VAL  29          1HG2      VAL  29  -5.624   8.998   1.052
  231    H    PHE  30           HN       PHE  30  -3.019   4.912  -0.472
  232    HA   PHE  30           HA       PHE  30  -0.733   4.559   1.251
  233   1HB   PHE  30           HB2      PHE  30  -2.276   2.896  -0.665
  234   2HB   PHE  30           HB1      PHE  30  -0.603   2.408  -0.425
  235    HD1  PHE  30           HD1      PHE  30   0.072   2.773   2.260
  236    HD2  PHE  30           HD2      PHE  30  -3.764   1.700   0.660
  237    HE1  PHE  30           HE1      PHE  30  -0.532   1.720   4.418
  238    HE2  PHE  30           HE2      PHE  30  -4.370   0.645   2.822
  239    HZ   PHE  30           HZ       PHE  30  -2.753   0.657   4.701
  240    H    LYS  31           HN       LYS  31  -1.070   4.798  -2.301
  241    HA   LYS  31           HA       LYS  31   1.684   4.516  -2.942
  242   1HB   LYS  31           HB2      LYS  31  -0.304   4.580  -4.557
  243   2HB   LYS  31           HB1      LYS  31  -0.220   6.338  -4.425
  244   1HG   LYS  31           HG2      LYS  31   1.926   6.440  -5.406
  245   2HG   LYS  31           HG1      LYS  31   2.250   4.734  -5.100
  246   1HD   LYS  31           HD2      LYS  31  -0.112   5.312  -6.807
  247   2HD   LYS  31           HD1      LYS  31   1.458   5.684  -7.518
  248   1HE   LYS  31           HE2      LYS  31   0.965   3.408  -8.099
  249   2HE   LYS  31           HE1      LYS  31   2.199   3.349  -6.839
  250   1HZ   LYS  31           HZ3      LYS  31  -0.722   3.204  -6.263
  251   2HZ   LYS  31           HZ2      LYS  31   0.247   1.820  -6.512
  252   3HZ   LYS  31           HZ1      LYS  31   0.571   2.853  -5.211
  253    H    GLN  32           HN       GLN  32  -0.195   7.468  -2.257
  254    HA   GLN  32           HA       GLN  32   1.900   9.345  -2.601
  255   1HB   GLN  32           HB2      GLN  32  -0.522   9.879  -2.187
  256   2HB   GLN  32           HB1      GLN  32  -0.284   9.448  -0.493
  257   1HG   GLN  32           HG2      GLN  32  -0.074  11.888  -0.805
  258   2HG   GLN  32           HG1      GLN  32   1.464  11.196  -0.303
  259   1HE2  GLN  32          1HE2      GLN  32   3.216  11.835  -1.547
  260   2HE2  GLN  32          2HE2      GLN  32   3.110  12.392  -3.150
  261    H    TYR  33           HN       TYR  33   0.804   8.149   0.600
  262    HA   TYR  33           HA       TYR  33   3.032   8.997   2.074
  263   1HB   TYR  33           HB2      TYR  33   1.095   8.073   3.210
  264   2HB   TYR  33           HB1      TYR  33   1.350   6.499   2.453
  265    HD1  TYR  33           HD1      TYR  33   3.172   9.035   4.523
  266    HD2  TYR  33           HD2      TYR  33   2.575   4.878   3.622
  267    HE1  TYR  33           HE1      TYR  33   4.735   8.411   6.346
  268    HE2  TYR  33           HE2      TYR  33   4.139   4.261   5.449
  269    HH   TYR  33           HH       TYR  33   6.299   5.907   6.631
  270    H    ALA  34           HN       ALA  34   2.614   5.871   0.377
  271    HA   ALA  34           HA       ALA  34   5.102   4.716   1.063
  272   1HB   ALA  34           HB2      ALA  34   3.472   4.548  -1.490
  273   2HB   ALA  34           HB3      ALA  34   3.513   3.386  -0.165
  274   3HB   ALA  34           HB1      ALA  34   4.915   3.575  -1.217
  275    H    ASN  35           HN       ASN  35   4.298   6.869  -1.666
  276    HA   ASN  35           HA       ASN  35   7.007   7.108  -2.629
  277   1HB   ASN  35           HB2      ASN  35   4.443   8.630  -3.008
  278   2HB   ASN  35           HB1      ASN  35   5.949   9.359  -3.559
  279   1HD2  ASN  35          1HD2      ASN  35   5.337   5.854  -3.564
  280   2HD2  ASN  35          2HD2      ASN  35   5.346   5.687  -5.252
  281    H    ASP  36           HN       ASP  36   5.001   9.194  -0.505
  282    HA   ASP  36           HA       ASP  36   6.897  11.210   0.039
  283   1HB   ASP  36           HB2      ASP  36   4.987   9.968   2.046
  284   2HB   ASP  36           HB1      ASP  36   5.699  11.574   2.141
  285    H    ASN  37           HN       ASN  37   6.514   8.007   1.528
  286    HA   ASN  37           HA       ASN  37   8.803   8.407   3.322
  287   1HB   ASN  37           HB2      ASN  37   6.786   6.293   2.822
  288   2HB   ASN  37           HB1      ASN  37   8.368   5.705   3.334
  289   1HD2  ASN  37          1HD2      ASN  37   7.050   8.854   4.320
  290   2HD2  ASN  37          2HD2      ASN  37   6.886   8.449   5.959
  291    H    GLY  38           HN       GLY  38   8.693   8.076   0.082
  292   1HA   GLY  38           HA1      GLY  38  11.469   7.247  -0.105
  293   2HA   GLY  38           HA2      GLY  38  10.405   7.589  -1.467
  294    H    VAL  39           HN       VAL  39   8.389   5.608  -0.491
  295    HA   VAL  39           HA       VAL  39   9.894   3.099  -1.160
  296    HB   VAL  39           HB       VAL  39   7.426   3.476   0.570
  297   1HG1  VAL  39          1HG1      VAL  39   8.821   1.006  -0.480
  298   2HG1  VAL  39          3HG1      VAL  39   7.802   0.966   0.958
  299   3HG1  VAL  39          2HG1      VAL  39   7.110   1.419  -0.601
  300   1HG2  VAL  39          1HG2      VAL  39  10.271   2.584   1.136
  301   2HG2  VAL  39          3HG2      VAL  39   9.479   4.038   1.742
  302   3HG2  VAL  39          2HG2      VAL  39   8.949   2.450   2.296
  303    H    ASP  40           HN       ASP  40   9.336   2.216  -3.075
  304    HA   ASP  40           HA       ASP  40   6.611   2.023  -4.012
  305   1HB   ASP  40           HB2      ASP  40   7.290   4.483  -4.485
  306   2HB   ASP  40           HB1      ASP  40   8.346   3.813  -5.727
  307    H    GLY  41           HN       GLY  41   7.671   2.103  -6.887
  308   1HA   GLY  41           HA1      GLY  41   9.535  -0.231  -6.818
  309   2HA   GLY  41           HA2      GLY  41   9.212   0.776  -8.228
  310    H    GLU  42           HN       GLU  42   8.084  -1.920  -6.313
  311    HA   GLU  42           HA       GLU  42   6.366  -2.758  -8.581
  312   1HB   GLU  42           HB2      GLU  42   8.045  -4.149  -6.880
  313   2HB   GLU  42           HB1      GLU  42   6.449  -4.495  -6.210
  314   1HG   GLU  42           HG2      GLU  42   7.215  -4.840  -9.129
  315   2HG   GLU  42           HG1      GLU  42   7.092  -6.148  -7.956
  316    H    TRP  43           HN       TRP  43   4.128  -3.139  -8.363
  317    HA   TRP  43           HA       TRP  43   2.873  -2.277  -5.788
  318   1HB   TRP  43           HB2      TRP  43   2.572  -1.053  -8.489
  319   2HB   TRP  43           HB1      TRP  43   1.109  -1.210  -7.516
  320    HD1  TRP  43           HD1      TRP  43   4.396   0.659  -7.717
  321    HE1  TRP  43           HE1      TRP  43   4.463   2.482  -5.877
  322    HE3  TRP  43           HE3      TRP  43   0.227  -0.631  -5.054
  323    HZ2  TRP  43           HZ2      TRP  43   2.960   3.251  -3.594
  324    HZ3  TRP  43           HZ3      TRP  43  -0.431   0.668  -3.048
  325    HH2  TRP  43           HH2      TRP  43   0.927   2.607  -2.312
  326    H    THR  44           HN       THR  44   2.254  -4.417  -5.334
  327    HA   THR  44           HA       THR  44   0.388  -5.695  -7.292
  328    HB   THR  44           HB       THR  44   1.785  -7.449  -6.935
  329    HG1  THR  44           HG1      THR  44   0.817  -7.588  -4.293
  330   1HG2  THR  44          1HG2      THR  44   2.600  -6.030  -4.394
  331   2HG2  THR  44          3HG2      THR  44   3.244  -7.599  -4.869
  332   3HG2  THR  44          2HG2      THR  44   3.525  -6.187  -5.882
  333    H    TYR  45           HN       TYR  45  -1.624  -6.507  -6.532
  334    HA   TYR  45           HA       TYR  45  -2.453  -6.101  -3.750
  335   1HB   TYR  45           HB2      TYR  45  -2.869  -3.862  -4.325
  336   2HB   TYR  45           HB1      TYR  45  -3.319  -4.270  -5.977
  337    HD1  TYR  45           HD1      TYR  45  -4.431  -4.624  -2.431
  338    HD2  TYR  45           HD2      TYR  45  -5.586  -4.617  -6.562
  339    HE1  TYR  45           HE1      TYR  45  -6.818  -4.679  -1.762
  340    HE2  TYR  45           HE2      TYR  45  -7.976  -4.670  -5.893
  341    HH   TYR  45           HH       TYR  45  -9.325  -3.996  -3.896
  342    H    ASP  46           HN       ASP  46  -4.432  -7.216  -3.311
  343    HA   ASP  46           HA       ASP  46  -5.630  -8.681  -5.619
  344   1HB   ASP  46           HB2      ASP  46  -4.389 -10.431  -4.771
  345   2HB   ASP  46           HB1      ASP  46  -4.372  -9.770  -3.140
  346    H    ALA  47           HN       ALA  47  -7.847  -9.118  -5.405
  347    HA   ALA  47           HA       ALA  47  -9.273  -7.389  -3.494
  348   1HB   ALA  47           HB2      ALA  47 -10.094  -9.023  -5.895
  349   2HB   ALA  47           HB1      ALA  47 -11.296  -8.310  -4.818
  350   3HB   ALA  47           HB3      ALA  47 -10.159  -7.275  -5.683
  351    H    ALA  48           HN       ALA  48  -8.508 -10.776  -3.859
  352    HA   ALA  48           HA       ALA  48 -10.677 -11.797  -2.216
  353   1HB   ALA  48           HB3      ALA  48  -9.282 -13.848  -2.084
  354   2HB   ALA  48           HB2      ALA  48  -9.404 -13.260  -3.741
  355   3HB   ALA  48           HB1      ALA  48  -7.937 -12.969  -2.810
  356    H    THR  49           HN       THR  49  -7.226 -11.174  -1.534
  357    HA   THR  49           HA       THR  49  -7.643 -11.467   1.364
  358    HB   THR  49           HB       THR  49  -5.261 -10.824   1.523
  359    HG1  THR  49           HG1      THR  49  -5.380 -10.607  -1.304
  360   1HG2  THR  49          2HG2      THR  49  -6.253 -12.980  -0.241
  361   2HG2  THR  49          1HG2      THR  49  -4.546 -12.586  -0.432
  362   3HG2  THR  49          3HG2      THR  49  -5.168 -13.067   1.146
  363    H    LYS  50           HN       LYS  50  -8.048  -9.014  -0.939
  364    HA   LYS  50           HA       LYS  50  -8.499  -6.718  -0.764
  365   1HB   LYS  50           HB2      LYS  50  -9.567  -8.033   1.622
  366   2HB   LYS  50           HB1      LYS  50  -9.180  -6.338   1.916
  367   1HG   LYS  50           HG2      LYS  50 -10.583  -6.944  -0.638
  368   2HG   LYS  50           HG1      LYS  50 -11.526  -7.146   0.840
  369   1HD   LYS  50           HD2      LYS  50 -11.312  -4.892   1.449
  370   2HD   LYS  50           HD1      LYS  50  -9.878  -4.659   0.450
  371   1HE   LYS  50           HE2      LYS  50 -11.117  -4.518  -1.531
  372   2HE   LYS  50           HE1      LYS  50 -12.508  -5.357  -0.835
  373   1HZ   LYS  50           HZ1      LYS  50 -12.229  -3.192   0.767
  374   2HZ   LYS  50           HZ3      LYS  50 -11.819  -2.555  -0.754
  375   3HZ   LYS  50           HZ2      LYS  50 -13.326  -3.313  -0.522
  376    H    THR  51           HN       THR  51  -5.760  -7.866   0.136
  377    HA   THR  51           HA       THR  51  -4.900  -5.526   1.792
  378    HB   THR  51           HB       THR  51  -3.801  -8.314   1.462
  379    HG1  THR  51           HG1      THR  51  -5.277  -7.813   3.140
  380   1HG2  THR  51          1HG2      THR  51  -2.341  -5.832   2.399
  381   2HG2  THR  51          3HG2      THR  51  -1.847  -7.456   2.871
  382   3HG2  THR  51          2HG2      THR  51  -1.829  -6.990   1.171
  383    H    PHE  52           HN       PHE  52  -3.129  -4.265   1.116
  384    HA   PHE  52           HA       PHE  52  -2.513  -4.477  -1.791
  385   1HB   PHE  52           HB2      PHE  52  -2.435  -2.273   0.244
  386   2HB   PHE  52           HB1      PHE  52  -1.388  -2.158  -1.170
  387    HD1  PHE  52           HD1      PHE  52  -4.928  -2.538  -0.079
  388    HD2  PHE  52           HD2      PHE  52  -2.260  -1.634  -3.320
  389    HE1  PHE  52           HE1      PHE  52  -6.848  -1.776  -1.451
  390    HE2  PHE  52           HE2      PHE  52  -4.179  -0.875  -4.691
  391    HZ   PHE  52           HZ       PHE  52  -6.474  -0.945  -3.756
  392    H    THR  53           HN       THR  53  -0.314  -4.518  -2.519
  393    HA   THR  53           HA       THR  53   1.738  -5.047  -0.399
  394    HB   THR  53           HB       THR  53   2.681  -6.752  -2.130
  395    HG1  THR  53           HG1      THR  53   0.477  -5.919  -3.361
  396   1HG2  THR  53          3HG2      THR  53   1.624  -7.288   0.092
  397   2HG2  THR  53          2HG2      THR  53   0.080  -7.437  -0.748
  398   3HG2  THR  53          1HG2      THR  53   1.403  -8.533  -1.136
  399    H    VAL  54           HN       VAL  54   3.604  -3.906  -0.715
  400    HA   VAL  54           HA       VAL  54   4.164  -2.840  -3.453
  401    HB   VAL  54           HB       VAL  54   3.333  -1.291  -1.262
  402   1HG1  VAL  54          2HG1      VAL  54   5.699  -1.654  -0.370
  403   2HG1  VAL  54          1HG1      VAL  54   6.271  -0.756  -1.778
  404   3HG1  VAL  54          3HG1      VAL  54   5.226   0.028  -0.596
  405   1HG2  VAL  54          2HG2      VAL  54   4.755  -0.670  -3.855
  406   2HG2  VAL  54          1HG2      VAL  54   3.037  -0.524  -3.487
  407   3HG2  VAL  54          3HG2      VAL  54   4.189   0.603  -2.776
  408    H    THR  55           HN       THR  55   6.424  -2.589  -3.912
  409    HA   THR  55           HA       THR  55   8.442  -3.226  -1.916
  410    HB   THR  55           HB       THR  55   7.761  -5.308  -4.019
  411    HG1  THR  55           HG1      THR  55   7.008  -4.995  -1.551
  412   1HG2  THR  55          1HG2      THR  55  10.191  -4.982  -2.245
  413   2HG2  THR  55          3HG2      THR  55   9.748  -6.514  -2.995
  414   3HG2  THR  55          2HG2      THR  55  10.152  -5.126  -4.002
  415    H    GLU  56           HN       GLU  56  10.550  -2.786  -2.690
  416    HA   GLU  56           HA       GLU  56  10.592  -1.234  -5.211
  417   1HB   GLU  56           HB2      GLU  56  12.588  -1.529  -2.956
  418   2HB   GLU  56           HB1      GLU  56  12.844  -0.517  -4.377
  419   1HG   GLU  56           HG2      GLU  56  11.266   1.044  -3.727
  420   2HG   GLU  56           HG1      GLU  56  10.301  -0.139  -2.849

  No H/Q in entry =         420