*HEADER    METAL BINDING PROTEIN                   04-JUL-01   1JJD              
*TITLE     NMR STRUCTURE OF THE CYANOBACTERIAL METALLOTHIONEIN SMTA              
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: METALLOTHIONEIN;                                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: SMTA;                                                       
*COMPND   5 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: SYNECHOCOCCUS SP.;                              
*SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   4 STRAIN: PCC 7942;                                                    
*SOURCE   5 GENE: SMTA;                                                          
*SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   7 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
*SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET29A                                    
*KEYWDS    ZINC FINGER, ZINC CLUSTER, METALLOTHIONEIN                            
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    P.J.SADLER, N.J.ROBINSON                                              
*REVDAT   1   22-AUG-01 1JJD    0                                                
6 LEU     
6 LEU H 6 LEU HG 4
6 LEU HA 6 LEU QD2 6
6 LEU HA 7 VAL H 3
6 LEU QB 7 VAL H 5.6
6 LEU QB 17 ASN HB1 4.6
6 LEU QB 18 VAL H 5.6
6 LEU HG 7 VAL H 5
6 LEU HG 17 ASN HB1 5
6 LEU QD1 17 ASN HB2 6
6 LEU QD1 17 ASN HB1 6
6 LEU QD2 7 VAL H 6
6 LEU QD2 17 ASN HB1 6
6 LEU QD2 18 VAL HA 6
6 LEU QD2 19 ASP H 6
6 LEU QD2 19 ASP HA 6
6 LEU QD2 19 ASP HB2 6
7 VAL     
7 VAL H 17 ASN HB1 5
7 VAL H 18 VAL H 5
7 VAL H 18 VAL QG2 6
7 VAL H 19 ASP HA 5
7 VAL HA 8 LYS H 3
7 VAL HB 8 LYS H 5
7 VAL QG2 8 LYS H 6
7 VAL QG2 18 VAL H 6
7 VAL QG2 18 VAL QG2 7
7 VAL QG2 30 TYR QB 6.6
7 VAL QG2 30 TYR QR 7
7 VAL QG1 8 LYS H 6
7 VAL QG1 30 TYR QB 6.6
7 VAL QG1 30 TYR QR 7
8 LYS     
8 LYS H 8 LYS HB2 4
8 LYS H 8 LYS HG2 5
8 LYS H 8 LYS QD 4.6
8 LYS HA 8 LYS QD 5.6
8 LYS HA 9 CYS H 3
8 LYS HA 17 ASN HA 4
8 LYS HA 18 VAL H 5
8 LYS HB2 9 CYS H 5
8 LYS HB1 9 CYS H 4
8 LYS HG2 9 CYS H 5
8 LYS QD 9 CYS H 5.6
9 CYS     
9 CYS H 9 CYS HB2 3
9 CYS H 9 CYS HB1 4
9 CYS H 17 ASN HA 5
9 CYS H 18 VAL QG2 6
9 CYS H 18 VAL QG1 6
9 CYS HA 10 ALA H 3
9 CYS HA 10 ALA QB 6
9 CYS HA 11 CYS H 4
9 CYS HA 18 VAL QG2 6
9 CYS HA 18 VAL QG1 6
9 CYS HA 31 TYR HA 5
9 CYS HA 32 CYS H 5
9 CYS HB2 10 ALA H 5
9 CYS HB2 11 CYS H 5
9 CYS HB2 18 VAL QG2 6
9 CYS HB2 18 VAL QG1 6
9 CYS HB2 32 CYS H 5
9 CYS HB1 10 ALA H 5
9 CYS HB1 11 CYS H 5
9 CYS HB1 16 CYS H 5
9 CYS SG 32 CYS HG 2.3
9 CYS SG 14 CYS HG 2.3
9 CYS HG 14 CYS SG 2.3
9 CYS HG 32 CYS SG 2.3
9 CYS HG 32 CYS HG 0.1
9 CYS HG 36 CYS SG 2.3
9 CYS HG 14 CYS HG 0.1
10 ALA     
10 ALA H 18 VAL QG2 6
10 ALA H 29 LEU QD2 6
10 ALA H 30 TYR QB 5.6
10 ALA H 30 TYR QR 6
10 ALA H 31 TYR HA 5
10 ALA QB 29 LEU HA 6
10 ALA QB 30 TYR H 6
10 ALA QB 31 TYR QR 7
11 CYS     
11 CYS H 11 CYS HB2 4
11 CYS H 11 CYS HB1 4
11 CYS H 14 CYS HB1 5
11 CYS HB2 12 GLU H 5
11 CYS HB2 40 HIS HD2 6
11 CYS HB1 14 CYS H 5
11 CYS HB1 14 CYS HB1 4
11 CYS SG 36 CYS HG 2.3
11 CYS HG 36 CYS SG 2.3
11 CYS HG 36 CYS HG 0.1
11 CYS HG 40 HIS NE2 2.05
11 CYS HG 54 CYS SG 2.3
12 GLU     
12 GLU H 12 GLU HB2 4
12 GLU H 13 PRO HA 5
12 GLU H 13 PRO QD 5.6
12 GLU HB1 13 PRO QD 5.6
12 GLU QG 13 PRO QD 6.2
13 PRO     
13 PRO HB2 55 HIS H 5
13 PRO HB2 55 HIS HD2 5
13 PRO HG1 55 HIS H 5
13 PRO HG1 55 HIS HE1 5
13 PRO HG2 14 CYS H 5
13 PRO HG2 54 CYS HB1 5
13 PRO HG2 55 HIS H 5
13 PRO HG2 55 HIS HD2 5
14 CYS     
14 CYS H 14 CYS HB2 4
14 CYS H 14 CYS HB1 4
14 CYS H 54 CYS HB2 5
14 CYS H 54 CYS HB1 5
14 CYS HA 15 LEU H 3
14 CYS HA 54 CYS H 5
14 CYS HA 54 CYS HB2 4
14 CYS HA 54 CYS HB1 4
14 CYS HB2 15 LEU H 5
14 CYS HB1 15 LEU H 5
14 CYS HB1 16 CYS H 5
14 CYS SG 32 CYS HG 2.3
14 CYS SG 52 CYS HG 2.3
14 CYS SG 54 CYS HG 2.3
14 CYS HG 32 CYS SG 2.3
14 CYS HG 32 CYS HG 0.1
15 LEU     
15 LEU H 15 LEU HG 4
15 LEU H 15 LEU QD1 6
15 LEU H 15 LEU QD2 6
15 LEU H 16 CYS H 4
15 LEU H 54 CYS HB1 5
15 LEU HA 15 LEU QD2 6
15 LEU QB 16 CYS H 5.6
15 LEU QB 52 CYS HB2 5.6
15 LEU QD1 16 CYS H 6
15 LEU QD1 52 CYS HA 6
15 LEU QD1 52 CYS HB2 6
15 LEU QD2 52 CYS HA 6
16 CYS     
16 CYS H 16 CYS HB2 4
16 CYS H 16 CYS HB1 4
16 CYS HA 17 ASN H 3
16 CYS HB2 18 VAL QG1 6
16 CYS HG 47 CYS HG 0.1
16 CYS HG 32 CYS SG 2.3
16 CYS HG 47 CYS SG 2.3
16 CYS HG 49 HIS NE2 2.05
17 ASN     
17 ASN H 17 ASN HB2 4
17 ASN HB2 18 VAL H 5
17 ASN HB1 18 VAL H 5
18 VAL     
18 VAL HA 19 ASP H 3
18 VAL HB 19 ASP H 4
18 VAL QG2 19 ASP H 6
18 VAL QG2 20 PRO QD 6.6
18 VAL QG2 23 ALA H 6
18 VAL QG2 23 ALA QB 7
18 VAL QG2 30 TYR QB 6.6
18 VAL QG2 30 TYR QR 7
18 VAL QG2 31 TYR HA 6
18 VAL QG2 32 CYS HB2 6
18 VAL QG1 19 ASP H 6
18 VAL QG1 23 ALA QB 7
18 VAL QG1 30 TYR QB 6.6
18 VAL QG1 31 TYR HA 6
18 VAL QG1 32 CYS H 6
18 VAL QG1 32 CYS HA 6
18 VAL QG1 32 CYS HB2 6
18 VAL QG1 32 CYS HB1 6
18 VAL QG1 49 HIS HE1 6
19 ASP     
19 ASP H 19 ASP HB1 4
19 ASP H 23 ALA QB 6
19 ASP HB1 22 LYS H 5
20 PRO     
20 PRO HG1 21 SER H 5
20 PRO HG1 30 TYR QR 6
20 PRO HG2 30 TYR QR 6
20 PRO QD 22 LYS H 5.6
20 PRO QD 23 ALA H 5.6
20 PRO QD 30 TYR QB 6.2
20 PRO QD 30 TYR QR 6.6
21 SER     
21 SER H 22 LYS H 4
21 SER H 23 ALA H 5
21 SER HA 21 SER HB1 3
22 LYS     
22 LYS H 22 LYS HG2 5
22 LYS H 22 LYS HG1 5
22 LYS HB2 23 ALA H 5
22 LYS HB1 23 ALA H 5
23 ALA     
23 ALA QB 30 TYR HA 6
23 ALA QB 30 TYR QB 6.6
23 ALA QB 30 TYR QR 7
23 ALA QB 31 TYR H 6
24 ILE     
24 ILE H 24 ILE HB 4
24 ILE H 24 ILE HG12 5
24 ILE H 24 ILE HG11 5
24 ILE H 24 ILE QD1 6
24 ILE H 31 TYR H 5
24 ILE H 31 TYR HB1 5
24 ILE HA 25 ASP H 3
24 ILE HB 31 TYR H 5
24 ILE HB 31 TYR HB1 5
24 ILE QG2 25 ASP H 6
24 ILE QG2 26 ARG H 6
24 ILE QG2 31 TYR HB1 6
24 ILE QG2 31 TYR QR 7
24 ILE QG2 34 GLU HA 6
24 ILE QD1 33 SER H 6
24 ILE QD1 33 SER HA 6
24 ILE QD1 34 GLU HA 6
24 ILE QD1 34 GLU QG 6.6
24 ILE QD1 37 ALA H 6
25 ASP     
25 ASP H 25 ASP HB1 4
25 ASP HA 26 ARG H 3
25 ASP HA 30 TYR QR 6
25 ASP HB2 26 ARG H 5
25 ASP HB1 26 ARG H 5
25 ASP HB1 30 TYR H 5
25 ASP HB1 30 TYR QR 6
26 ARG     
26 ARG H 29 LEU H 5
26 ARG H 29 LEU HG 5
26 ARG H 29 LEU QD2 6
26 ARG H 30 TYR HA 5
26 ARG H 31 TYR QR 6
26 ARG QB 31 TYR QR 6.6
26 ARG HD2 31 TYR QR 6
28 GLY     
28 GLY H 29 LEU H 4
29 LEU     
29 LEU H 29 LEU HG 5
29 LEU H 29 LEU QD1 6
29 LEU H 29 LEU QD2 6
29 LEU HA 30 TYR H 3
29 LEU HA 30 TYR QR 6
29 LEU QD2 30 TYR H 6
29 LEU QD2 31 TYR QR 7
30 TYR     
30 TYR HA 31 TYR H 3
30 TYR QR 31 TYR H 6
31 TYR     
31 TYR HA 33 SER H 5
31 TYR HB1 32 CYS H 5
31 TYR HB1 37 ALA H 5
31 TYR HB1 37 ALA QB 6
31 TYR HB2 32 CYS H 5
31 TYR HB2 33 SER H 4.5
31 TYR HB2 37 ALA H 5
31 TYR HB2 37 ALA QB 6
31 TYR QR 32 CYS H 6
31 TYR QR 36 CYS HA 6
31 TYR QR 36 CYS HB2 6
31 TYR QR 36 CYS HB1 6
31 TYR QR 37 ALA HA 6
32 CYS     
32 CYS H 32 CYS HB2 4
32 CYS H 33 SER H 5
32 CYS H 36 CYS HB1 5
32 CYS HB2 49 HIS HE1 5
32 CYS HB1 33 SER H 5
32 CYS HB1 49 HIS HE1 4
32 CYS HG 36 CYS SG 2.3
33 SER     
33 SER H 36 CYS H 5
33 SER H 36 CYS HB2 5
33 SER H 36 CYS HB1 5
33 SER HB2 35 ALA H 5
33 SER HB2 36 CYS H 5
33 SER HB2 49 HIS HE1 5
33 SER HB1 35 ALA H 5
33 SER HB1 35 ALA QB 6
33 SER HB1 36 CYS H 5
33 SER HB1 47 CYS HB1 5
33 SER HB1 49 HIS HE1 4
34 GLU     
34 GLU HA 37 ALA H 5
34 GLU HA 37 ALA QB 6
34 GLU HA 38 ASP H 5
34 GLU HB2 35 ALA H 5
34 GLU HB1 35 ALA H 5
35 ALA     
35 ALA H 36 CYS H 5
35 ALA HA 37 ALA H 5
35 ALA HA 38 ASP H 5
35 ALA HA 38 ASP QB 5.6
35 ALA QB 37 ALA H 6
35 ALA QB 40 HIS H 6
35 ALA QB 40 HIS HE1 6
35 ALA QB 47 CYS HA 6
36 CYS     
36 CYS H 36 CYS HB2 4
36 CYS H 37 ALA H 4
36 CYS H 37 ALA QB 6
36 CYS HA 36 CYS HB1 3
36 CYS HA 39 GLY H 5
36 CYS HA 40 HIS HE1 5
36 CYS HA 40 HIS HD2 5
36 CYS HB2 37 ALA H 5
36 CYS HB1 37 ALA H 5
36 CYS HG 40 HIS NE2 2.05
36 CYS HG 54 CYS SG 2.3
37 ALA     
37 ALA H 38 ASP H 4
38 ASP     
38 ASP H 39 GLY H 3
38 ASP H 40 HIS H 5
38 ASP QB 40 HIS H 5.6
38 ASP QB 41 THR H 5.6
38 ASP QB 41 THR QG2 6.6
39 GLY     
39 GLY H 40 HIS H 4
39 GLY H 40 HIS HA 5
39 GLY HA1 40 HIS HD2 5
39 GLY HA2 40 HIS HD2 5
39 GLY HA2 41 THR QG2 6
40 HIS     
40 HIS H 40 HIS HB2 4
40 HIS H 41 THR H 4
40 HIS HE1 46 GLY H 5
40 HIS HE1 47 CYS HA 5
40 HIS HE1 47 CYS HB2 5
40 HIS HE1 47 CYS HB1 5
43 GLY     
43 GLY H 44 SER H 5
45 LYS     
45 LYS HB1 46 GLY H 5
46 GLY     
46 GLY H 47 CYS H 5
46 GLY H 53 ASN HA 5
46 GLY H 54 CYS H 5
47 CYS     
47 CYS H 48 GLY H 5
47 CYS H 49 HIS H 5
47 CYS H 52 CYS HB1 5
47 CYS SG 52 CYS HG 2.3
47 CYS HG 49 HIS NE2 2.05
49 HIS     
49 HIS H 49 HIS HB2 4
52 CYS     
52 CYS H 52 CYS HB2 4
52 CYS HB1 54 CYS H 5
52 CYS HG 54 CYS SG 2.3
52 CYS SG 54 CYS HG 2.3
52 CYS HG 54 CYS HG 0.1
53 ASN     
53 ASN HA 55 HIS HD2 4
53 ASN HB2 54 CYS H 5
54 CYS     
54 CYS HA 55 HIS HD2 5
54 CYS HB2 55 HIS H 5
54 CYS HB1 55 HIS H 4
55 HIS     
55 HIS H 55 HIS HD2 5
55 HIS HA 55 HIS HD2 5
55 HIS HB1 56 GLY H 4

  Entry H atom name         Submitted Coord H atom name
    1    H    THR   5           H        THR   5  11.131  13.667   3.317
    2    HA   THR   5           HA       THR   5   9.194  13.029   4.533
    3    HB   THR   5           HB       THR   5   7.337  14.287   3.649
    4    HG1  THR   5           HG1      THR   5   8.392  13.950   1.010
    5   1HG2  THR   5          1HG2      THR   5   9.813  15.599   2.340
    6   2HG2  THR   5          2HG2      THR   5   9.384  15.757   4.071
    7   3HG2  THR   5          3HG2      THR   5   8.301  16.416   2.808
    8    H    LEU   6           H        LEU   6   7.494  11.328   4.707
    9    HA   LEU   6           HA       LEU   6   7.624   9.345   2.484
   10   1HB   LEU   6          HB2       LEU   6   6.292   9.254   5.225
   11   2HB   LEU   6          HB1       LEU   6   6.218   7.935   4.025
   12    HG   LEU   6           HG       LEU   6   8.975   8.977   4.834
   13   1HD1  LEU   6          1HD1      LEU   6   7.353   7.016   6.564
   14   2HD1  LEU   6          2HD1      LEU   6   7.863   8.665   7.029
   15   3HD1  LEU   6          3HD1      LEU   6   9.086   7.397   6.757
   16   1HD2  LEU   6          1HD2      LEU   6   8.701   7.232   2.988
   17   2HD2  LEU   6          2HD2      LEU   6   7.930   6.145   4.168
   18   3HD2  LEU   6          3HD2      LEU   6   9.635   6.615   4.379
   19    H    VAL   7           H        VAL   7   5.602   8.523   1.530
   20    HA   VAL   7           HA       VAL   7   3.343  10.449   1.759
   21    HB   VAL   7           HB       VAL   7   3.355  10.886  -0.456
   22   1HG1  VAL   7          1HG1      VAL   7   5.669   8.954  -0.738
   23   2HG1  VAL   7          2HG1      VAL   7   5.880  10.661  -0.241
   24   3HG1  VAL   7          3HG1      VAL   7   5.279  10.275  -1.870
   25   1HG2  VAL   7          1HG2      VAL   7   1.949   8.893  -0.898
   26   2HG2  VAL   7          2HG2      VAL   7   3.408   7.856  -0.974
   27   3HG2  VAL   7          3HG2      VAL   7   3.151   9.132  -2.183
   28    H    LYS   8           H        LYS   8   1.196   9.494   1.476
   29    HA   LYS   8           HA       LYS   8   0.990   7.027   2.982
   30   1HB   LYS   8          HB2       LYS   8  -0.962   8.931   1.631
   31   2HB   LYS   8          HB1       LYS   8  -1.549   7.303   1.750
   32   1HG   LYS   8          HG2       LYS   8  -1.595   7.280   4.113
   33   2HG   LYS   8          HG1       LYS   8  -0.301   8.487   4.264
   34   1HD   LYS   8          HD2       LYS   8  -2.309   9.534   5.019
   35   2HD   LYS   8          HD1       LYS   8  -1.781  10.305   3.508
   36   1HE   LYS   8          HE2       LYS   8  -3.562   8.927   2.273
   37   2HE   LYS   8          HE1       LYS   8  -4.079   8.274   3.849
   38   1HZ   LYS   8          HZ1       LYS   8  -4.097  11.198   3.014
   39   2HZ   LYS   8          HZ2       LYS   8  -4.507  10.639   4.605
   40   3HZ   LYS   8          HZ3       LYS   8  -5.490  10.187   3.244
   41    H    CYS   9           H        CYS   9  -0.569   5.202   2.106
   42    HA   CYS   9           HA       CYS   9   0.679   4.171  -0.437
   43   1HB   CYS   9          HB2       CYS   9   0.917   2.620   1.482
   44   2HB   CYS   9          HB1       CYS   9  -0.797   2.833   1.924
   45    H    ALA  10           H        ALA  10  -0.999   3.136  -1.934
   46    HA   ALA  10           HA       ALA  10  -3.156   4.977  -2.390
   47   1HB   ALA  10          HB1       ALA  10  -3.714   3.252  -4.219
   48   2HB   ALA  10          HB2       ALA  10  -2.629   2.109  -3.400
   49   3HB   ALA  10          HB3       ALA  10  -1.954   3.598  -4.108
   50    H    CYS  11           H        CYS  11  -3.209   2.586   0.071
   51    HA   CYS  11           HA       CYS  11  -6.050   1.762  -0.513
   52   1HB   CYS  11          HB2       CYS  11  -3.754   0.558   0.979
   53   2HB   CYS  11          HB1       CYS  11  -5.351   0.547   1.834
   54    H    GLU  12           H        GLU  12  -7.611   3.158   0.581
   55    HA   GLU  12           HA       GLU  12  -6.734   5.302   2.161
   56   1HB   GLU  12          HB2       GLU  12  -9.448   4.170   1.562
   57   2HB   GLU  12          HB1       GLU  12  -9.328   4.893   3.178
   58   1HG   GLU  12          HG2       GLU  12  -8.497   7.020   2.250
   59   2HG   GLU  12          HG1       GLU  12  -8.546   6.351   0.593
   60    HA   PRO  13           HA       PRO  13  -7.550   3.000   6.111
   61   1HB   PRO  13          HB2       PRO  13  -8.061   0.223   6.237
   62   2HB   PRO  13          HB1       PRO  13  -9.317   1.462   5.911
   63   1HG   PRO  13          HG2       PRO  13  -7.724  -0.111   3.844
   64   2HG   PRO  13          HG1       PRO  13  -9.511  -0.027   3.988
   65   1HD   PRO  13          HD2       PRO  13  -8.094   1.557   2.251
   66   2HD   PRO  13          HD1       PRO  13  -9.479   2.282   3.161
   67    H    CYS  14           H        CYS  14  -5.184   2.171   3.752
   68    HA   CYS  14           HA       CYS  14  -3.594   0.527   5.519
   69   1HB   CYS  14          HB2       CYS  14  -3.476   0.209   3.149
   70   2HB   CYS  14          HB1       CYS  14  -2.812   1.865   2.890
   71    H    LEU  15           H        LEU  15  -2.237   1.197   7.175
   72    HA   LEU  15           HA       LEU  15  -2.092   4.126   7.615
   73   1HB   LEU  15          HB2       LEU  15  -1.205   1.827   9.449
   74   2HB   LEU  15          HB1       LEU  15  -1.387   3.540   9.851
   75    HG   LEU  15           HG       LEU  15  -3.979   2.886   8.931
   76   1HD1  LEU  15          1HD1      LEU  15  -2.983   0.477  10.589
   77   2HD1  LEU  15          2HD1      LEU  15  -3.502   0.389   8.888
   78   3HD1  LEU  15          3HD1      LEU  15  -4.678   0.794  10.142
   79   1HD2  LEU  15          1HD2      LEU  15  -3.474   4.237  10.961
   80   2HD2  LEU  15          2HD2      LEU  15  -2.959   2.762  11.833
   81   3HD2  LEU  15          3HD2      LEU  15  -4.663   2.969  11.341
   82    H    CYS  16           H        CYS  16  -0.351   2.142   5.597
   83    HA   CYS  16           HA       CYS  16   2.219   2.264   6.924
   84   1HB   CYS  16          HB2       CYS  16   1.622   1.462   4.010
   85   2HB   CYS  16          HB1       CYS  16   3.113   1.105   4.952
   86    H    ASN  17           H        ASN  17   4.027   3.602   6.215
   87    HA   ASN  17           HA       ASN  17   3.227   5.946   4.480
   88   1HB   ASN  17          HB2       ASN  17   5.231   5.710   6.794
   89   2HB   ASN  17          HB1       ASN  17   4.907   7.169   5.812
   90   1HD2  ASN  17          1HD2      ASN  17   4.601   7.705   8.373
   91   2HD2  ASN  17          2HD2      ASN  17   2.939   7.706   8.839
   92    H    VAL  18           H        VAL  18   4.046   5.292   2.370
   93    HA   VAL  18           HA       VAL  18   6.809   4.103   2.393
   94    HB   VAL  18           HB       VAL  18   6.267   2.828   0.469
   95   1HG1  VAL  18          1HG1      VAL  18   3.762   2.548   2.218
   96   2HG1  VAL  18          2HG1      VAL  18   5.385   2.075   2.808
   97   3HG1  VAL  18          3HG1      VAL  18   4.731   1.305   1.363
   98   1HG2  VAL  18          1HG2      VAL  18   4.865   4.462  -0.820
   99   2HG2  VAL  18          2HG2      VAL  18   3.502   4.212   0.303
  100   3HG2  VAL  18          3HG2      VAL  18   4.077   2.864  -0.705
  101    H    ASP  19           H        ASP  19   7.928   4.464   0.108
  102    HA   ASP  19           HA       ASP  19   7.686   7.403  -0.377
  103   1HB   ASP  19          HB2       ASP  19   9.858   5.971   0.626
  104   2HB   ASP  19          HB1       ASP  19  10.212   5.913  -1.109
  105    HA   PRO  20           HA       PRO  20   6.714   5.823  -4.518
  106   1HB   PRO  20          HB2       PRO  20   6.812   8.060  -6.024
  107   2HB   PRO  20          HB1       PRO  20   5.874   8.116  -4.494
  108   1HG   PRO  20          HG2       PRO  20   8.746   9.031  -4.857
  109   2HG   PRO  20          HG1       PRO  20   7.390  10.034  -4.259
  110   1HD   PRO  20          HD2       PRO  20   9.089   8.619  -2.514
  111   2HD   PRO  20          HD1       PRO  20   7.357   8.884  -2.166
  112    H    SER  21           H        SER  21  10.006   6.669  -3.613
  113    HA   SER  21           HA       SER  21  11.136   6.119  -6.273
  114   1HB   SER  21          HB2       SER  21  12.118   7.778  -4.528
  115   2HB   SER  21          HB1       SER  21  12.479   6.356  -3.519
  116    HG   SER  21           HG       SER  21  13.561   6.811  -6.151
  117    H    LYS  22           H        LYS  22  10.286   4.421  -3.198
  118    HA   LYS  22           HA       LYS  22  11.874   2.021  -4.003
  119   1HB   LYS  22          HB2       LYS  22  11.918   3.351  -1.678
  120   2HB   LYS  22          HB1       LYS  22  10.346   2.612  -1.407
  121   1HG   LYS  22          HG2       LYS  22  11.919   1.264  -0.276
  122   2HG   LYS  22          HG1       LYS  22  11.503   0.298  -1.708
  123   1HD   LYS  22          HD2       LYS  22  13.635   0.759  -2.761
  124   2HD   LYS  22          HD1       LYS  22  13.935   2.172  -1.756
  125   1HE   LYS  22          HE2       LYS  22  13.739  -0.142   0.063
  126   2HE   LYS  22          HE1       LYS  22  14.893  -0.505  -1.224
  127   1HZ   LYS  22          HZ1       LYS  22  14.942   2.008   0.464
  128   2HZ   LYS  22          HZ2       LYS  22  16.103   1.550  -0.710
  129   3HZ   LYS  22          HZ3       LYS  22  15.978   0.569   0.675
  130    H    ALA  23           H        ALA  23   8.436   3.215  -3.491
  131    HA   ALA  23           HA       ALA  23   7.458   0.584  -2.830
  132   1HB   ALA  23          HB1       ALA  23   5.203   1.748  -2.947
  133   2HB   ALA  23          HB2       ALA  23   5.985   3.125  -3.755
  134   3HB   ALA  23          HB3       ALA  23   6.392   2.713  -2.062
  135    H    ILE  24           H        ILE  24   5.387  -0.188  -4.244
  136    HA   ILE  24           HA       ILE  24   6.551  -0.753  -6.930
  137    HB   ILE  24           HB       ILE  24   4.084  -1.837  -5.475
  138   1HG1  ILE  24          2HG1      ILE  24   6.695  -3.363  -5.989
  139   2HG1  ILE  24          1HG1      ILE  24   6.504  -2.371  -4.531
  140   1HG2  ILE  24          1HG2      ILE  24   5.433  -2.767  -8.090
  141   2HG2  ILE  24          2HG2      ILE  24   3.840  -1.978  -7.972
  142   3HG2  ILE  24          3HG2      ILE  24   4.072  -3.597  -7.286
  143   1HD1  ILE  24          1HD1      ILE  24   4.637  -4.714  -5.246
  144   2HD1  ILE  24          2HD1      ILE  24   4.501  -3.645  -3.819
  145   3HD1  ILE  24          3HD1      ILE  24   5.923  -4.705  -4.011
  146    H    ASP  25           H        ASP  25   6.307   1.574  -7.607
  147    HA   ASP  25           HA       ASP  25   3.552   2.617  -7.516
  148   1HB   ASP  25          HB2       ASP  25   4.503   4.717  -8.438
  149   2HB   ASP  25          HB1       ASP  25   5.246   4.219  -6.898
  150    H    ARG  26           H        ARG  26   2.130   2.409  -9.330
  151    HA   ARG  26           HA       ARG  26   3.298   1.056 -11.701
  152   1HB   ARG  26          HB2       ARG  26   0.393   1.689 -10.959
  153   2HB   ARG  26          HB1       ARG  26   0.910   0.892 -12.467
  154   1HG   ARG  26          HG1       ARG  26   1.907  -0.997 -11.075
  155   2HG   ARG  26          HG2       ARG  26   1.381  -0.137  -9.612
  156   1HD   ARG  26          HD2       ARG  26  -0.427  -1.631  -9.881
  157   2HD   ARG  26          HD1       ARG  26  -1.019  -0.172 -10.733
  158    HE   ARG  26           HE       ARG  26   0.344  -2.067 -12.507
  159   1HH1  ARG  26          1HH1      ARG  26  -2.794  -1.503 -10.793
  160   2HH1  ARG  26          2HH1      ARG  26  -3.671  -2.482 -11.956
  161   1HH2  ARG  26          1HH2      ARG  26  -0.881  -3.353 -13.887
  162   2HH2  ARG  26          2HH2      ARG  26  -2.621  -3.521 -13.652
  163    H    ASN  27           H        ASN  27   1.019   3.892 -11.109
  164    HA   ASN  27           HA       ASN  27   2.315   5.315 -13.395
  165   1HB   ASN  27          HB2       ASN  27   0.414   3.581 -13.997
  166   2HB   ASN  27          HB1       ASN  27  -0.704   4.679 -13.178
  167   1HD2  ASN  27          1HD2      ASN  27   1.741   4.407 -15.875
  168   2HD2  ASN  27          2HD2      ASN  27   1.035   5.644 -16.844
  169    H    GLY  28           H        GLY  28   2.888   6.268 -10.975
  170   1HA   GLY  28          HA1       GLY  28   2.666   8.384  -9.914
  171   2HA   GLY  28          HA2       GLY  28   1.058   8.595 -10.629
  172    H    LEU  29           H        LEU  29   0.926   5.424  -9.442
  173    HA   LEU  29           HA       LEU  29  -0.286   6.430  -6.923
  174   1HB   LEU  29          HB2       LEU  29  -1.833   5.573  -8.717
  175   2HB   LEU  29          HB1       LEU  29  -0.957   4.026  -8.711
  176    HG   LEU  29           HG       LEU  29  -1.554   3.699  -6.315
  177   1HD1  LEU  29          1HD1      LEU  29  -3.148   6.326  -6.759
  178   2HD1  LEU  29          2HD1      LEU  29  -2.007   5.974  -5.426
  179   3HD1  LEU  29          3HD1      LEU  29  -3.602   5.209  -5.468
  180   1HD2  LEU  29          1HD2      LEU  29  -2.914   2.698  -8.147
  181   2HD2  LEU  29          2HD2      LEU  29  -4.007   4.112  -8.106
  182   3HD2  LEU  29          3HD2      LEU  29  -3.897   3.018  -6.695
  183    H    TYR  30           H        TYR  30   0.648   5.503  -5.009
  184    HA   TYR  30           HA       TYR  30   2.954   3.710  -5.483
  185   1HB   TYR  30          HB2       TYR  30   2.620   4.723  -2.693
  186   2HB   TYR  30          HB1       TYR  30   4.061   4.691  -3.714
  187    HD1  TYR  30           HD1      TYR  30   1.268   6.698  -2.552
  188    HD2  TYR  30           HD2      TYR  30   4.302   6.419  -5.583
  189    HE1  TYR  30           HE1      TYR  30   0.592   8.900  -3.412
  190    HE2  TYR  30           HE2      TYR  30   3.775   8.727  -6.312
  191    HH   TYR  30           HH       TYR  30   1.045  10.632  -4.988
  192    H    TYR  31           H        TYR  31   2.820   1.437  -4.837
  193    HA   TYR  31           HA       TYR  31   0.705   0.848  -2.783
  194   1HB   TYR  31          HB2       TYR  31   1.852  -1.064  -4.875
  195   2HB   TYR  31          HB1       TYR  31   0.703  -1.505  -3.614
  196    HD1  TYR  31           HD1      TYR  31  -1.498  -0.125  -3.427
  197    HD2  TYR  31           HD2      TYR  31   0.909  -0.050  -6.971
  198    HE1  TYR  31           HE1      TYR  31  -3.534   0.234  -4.790
  199    HE2  TYR  31           HE2      TYR  31  -1.100   0.445  -8.313
  200    HH   TYR  31           HH       TYR  31  -3.505   0.118  -8.338
  201    H    CYS  32           H        CYS  32   1.381  -0.068  -0.820
  202    HA   CYS  32           HA       CYS  32   4.176  -0.092  -0.385
  203   1HB   CYS  32          HB2       CYS  32   3.714  -0.842   1.901
  204   2HB   CYS  32          HB1       CYS  32   2.569   0.479   1.474
  205    H    SER  33           H        SER  33   1.831  -2.904  -0.387
  206    HA   SER  33           HA       SER  33   4.151  -4.675  -1.053
  207   1HB   SER  33          HB2       SER  33   3.064  -5.154   1.132
  208   2HB   SER  33          HB1       SER  33   1.476  -5.261   0.331
  209    HG   SER  33           HG       SER  33   3.666  -7.060  -0.135
  210    H    GLU  34           H        GLU  34   3.371  -6.635  -2.491
  211    HA   GLU  34           HA       GLU  34   1.893  -5.805  -4.782
  212   1HB   GLU  34          HB2       GLU  34   2.392  -8.579  -3.535
  213   2HB   GLU  34          HB1       GLU  34   1.179  -8.395  -4.818
  214   1HG   GLU  34          HG2       GLU  34   2.831  -7.419  -6.375
  215   2HG   GLU  34          HG1       GLU  34   4.116  -7.623  -5.148
  216    H    ALA  35           H        ALA  35   0.784  -7.057  -1.511
  217    HA   ALA  35           HA       ALA  35  -1.778  -7.764  -2.381
  218   1HB   ALA  35          HB1       ALA  35  -2.533  -7.545  -0.047
  219   2HB   ALA  35          HB2       ALA  35  -1.144  -6.484   0.326
  220   3HB   ALA  35          HB3       ALA  35  -0.880  -8.220  -0.038
  221    H    CYS  36           H        CYS  36  -0.584  -4.417  -1.377
  222    HA   CYS  36           HA       CYS  36  -3.301  -3.360  -1.629
  223   1HB   CYS  36          HB2       CYS  36  -0.649  -1.808  -1.587
  224   2HB   CYS  36          HB1       CYS  36  -2.297  -1.120  -1.381
  225    H    ALA  37           H        ALA  37  -0.595  -4.062  -3.928
  226    HA   ALA  37           HA       ALA  37  -1.718  -2.322  -5.986
  227   1HB   ALA  37          HB1       ALA  37  -0.100  -3.387  -7.495
  228   2HB   ALA  37          HB2       ALA  37   0.211  -4.696  -6.323
  229   3HB   ALA  37          HB3       ALA  37   0.730  -3.029  -5.955
  230    H    ASP  38           H        ASP  38  -2.041  -5.847  -5.061
  231    HA   ASP  38           HA       ASP  38  -3.716  -6.405  -7.394
  232   1HB   ASP  38          HB2       ASP  38  -3.515  -7.850  -4.670
  233   2HB   ASP  38          HB1       ASP  38  -4.359  -8.467  -6.112
  234    H    GLY  39           H        GLY  39  -4.149  -5.026  -4.050
  235   1HA   GLY  39          HA1       GLY  39  -6.070  -3.942  -3.260
  236   2HA   GLY  39          HA2       GLY  39  -6.987  -4.496  -4.676
  237    H    HIS  40           H        HIS  40  -4.916  -6.541  -2.409
  238    HA   HIS  40           HA       HIS  40  -5.560  -8.370  -1.121
  239   1HB   HIS  40          HB2       HIS  40  -7.753  -6.321  -0.424
  240   2HB   HIS  40          HB1       HIS  40  -7.120  -7.588   0.657
  241    HD1  HIS  40           HD1      HIS  40  -4.568  -7.286   1.328
  242    HD2  HIS  40           HD2      HIS  40  -6.400  -3.973  -0.525
  243    HE1  HIS  40           HE1      HIS  40  -3.120  -5.253   1.886
  244    H    THR  41           H        THR  41  -6.341  -8.962  -3.692
  245    HA   THR  41           HA       THR  41  -9.137  -9.014  -4.100
  246    HB   THR  41           HB       THR  41  -8.685 -10.900  -5.779
  247    HG1  THR  41           HG1      THR  41  -6.366 -11.414  -6.007
  248   1HG2  THR  41          1HG2      THR  41  -7.334  -9.473  -7.343
  249   2HG2  THR  41          2HG2      THR  41  -6.861  -8.422  -5.981
  250   3HG2  THR  41          3HG2      THR  41  -8.570  -8.500  -6.496
  251    H    GLY  42           H        GLY  42 -10.751 -10.736  -3.846
  252   1HA   GLY  42          HA1       GLY  42 -11.716 -12.551  -2.788
  253   2HA   GLY  42          HA2       GLY  42 -10.148 -13.339  -3.026
  254    H    GLY  43           H        GLY  43  -8.471 -13.090  -1.254
  255   1HA   GLY  43          HA1       GLY  43  -9.865 -13.590   1.209
  256   2HA   GLY  43          HA2       GLY  43  -8.114 -13.700   0.943
  257    H    SER  44           H        SER  44  -8.208 -12.928   3.218
  258    HA   SER  44           HA       SER  44  -9.723 -10.616   3.762
  259   1HB   SER  44          HB1       SER  44  -7.941 -12.089   5.727
  260   2HB   SER  44          HB2       SER  44  -9.423 -11.110   6.057
  261    HG   SER  44           HG       SER  44  -9.835 -13.446   5.893
  262    H    LYS  45           H        LYS  45  -6.243 -10.760   4.959
  263    HA   LYS  45           HA       LYS  45  -6.882  -8.001   5.553
  264   1HB   LYS  45          HB2       LYS  45  -4.146  -9.076   6.464
  265   2HB   LYS  45          HB1       LYS  45  -5.260  -7.891   7.148
  266   1HG   LYS  45          HG1       LYS  45  -5.486 -10.991   7.133
  267   2HG   LYS  45          HG2       LYS  45  -5.106 -10.005   8.540
  268   1HD   LYS  45          HD1       LYS  45  -7.336  -9.057   8.649
  269   2HD   LYS  45          HD2       LYS  45  -7.785  -9.810   7.110
  270   1HE   LYS  45          HE2       LYS  45  -7.279 -12.117   8.201
  271   2HE   LYS  45          HE1       LYS  45  -7.064 -11.267   9.731
  272   1HZ   LYS  45          HZ1       LYS  45  -9.519 -12.106   8.416
  273   2HZ   LYS  45          HZ2       LYS  45  -9.307 -11.562  10.006
  274   3HZ   LYS  45          HZ3       LYS  45  -9.611 -10.405   8.730
  275    H    GLY  46           H        GLY  46  -5.454  -6.183   5.206
  276   1HA   GLY  46          HA1       GLY  46  -3.384  -5.248   4.981
  277   2HA   GLY  46          HA2       GLY  46  -3.114  -6.740   5.919
  278    H    CYS  47           H        CYS  47  -1.026  -5.677   5.238
  279    HA   CYS  47           HA       CYS  47  -0.243  -6.381   2.453
  280   1HB   CYS  47          HB2       CYS  47   0.953  -4.110   2.524
  281   2HB   CYS  47          HB1       CYS  47  -0.839  -4.089   2.466
  282    H    GLY  48           H        GLY  48   0.347  -8.100   4.839
  283   1HA   GLY  48          HA1       GLY  48   2.203  -9.493   5.081
  284   2HA   GLY  48          HA2       GLY  48   3.058  -8.528   3.866
  285    H    HIS  49           H        HIS  49   2.400  -6.047   5.980
  286    HA   HIS  49           HA       HIS  49   4.498  -6.877   7.955
  287   1HB   HIS  49          HB2       HIS  49   5.000  -4.248   7.944
  288   2HB   HIS  49          HB1       HIS  49   5.769  -5.334   6.778
  289    HD1  HIS  49           HD1      HIS  49   5.510  -4.679   4.392
  290    HD2  HIS  49           HD2      HIS  49   2.525  -3.127   6.929
  291    HE1  HIS  49           HE1      HIS  49   4.033  -3.209   2.914
  292    H    THR  50           H        THR  50   4.030  -4.922   9.924
  293    HA   THR  50           HA       THR  50   2.184  -6.826  10.906
  294    HB   THR  50           HB       THR  50   4.098  -6.233  12.289
  295    HG1  THR  50           HG1      THR  50   1.535  -5.845  13.493
  296   1HG2  THR  50          1HG2      THR  50   2.576  -3.634  13.031
  297   2HG2  THR  50          2HG2      THR  50   3.986  -3.614  11.942
  298   3HG2  THR  50          3HG2      THR  50   4.161  -4.184  13.618
  299    H    GLY  51           H        GLY  51  -0.006  -6.747  11.542
  300   1HA   GLY  51          HA1       GLY  51  -2.042  -5.869  12.141
  301   2HA   GLY  51          HA2       GLY  51  -1.044  -4.624  12.918
  302    H    CYS  52           H        CYS  52  -0.961  -4.648   9.323
  303    HA   CYS  52           HA       CYS  52  -2.684  -2.209   9.423
  304   1HB   CYS  52          HB2       CYS  52  -0.634  -2.049   8.016
  305   2HB   CYS  52          HB1       CYS  52  -1.178  -3.483   7.085
  306    H    ASN  53           H        ASN  53  -4.984  -2.831   9.382
  307    HA   ASN  53           HA       ASN  53  -5.664  -5.351   7.917
  308   1HB   ASN  53          HB2       ASN  53  -6.357  -4.735  10.339
  309   2HB   ASN  53          HB1       ASN  53  -7.547  -3.636   9.597
  310   1HD2  ASN  53          1HD2      ASN  53  -8.325  -5.821  11.278
  311   2HD2  ASN  53          2HD2      ASN  53  -9.077  -7.030  10.309
  312    H    CYS  54           H        CYS  54  -4.780  -3.496   6.028
  313    HA   CYS  54           HA       CYS  54  -7.070  -1.933   5.227
  314   1HB   CYS  54          HB2       CYS  54  -5.796  -1.354   3.142
  315   2HB   CYS  54          HB1       CYS  54  -4.978  -0.981   4.684
  316    H    HIS  55           H        HIS  55  -8.664  -2.421   3.685
  317    HA   HIS  55           HA       HIS  55  -8.501  -5.064   2.310
  318   1HB   HIS  55          HB2       HIS  55 -10.815  -3.102   2.199
  319   2HB   HIS  55          HB1       HIS  55 -10.890  -4.883   2.115
  320    HD1  HIS  55           HD1      HIS  55 -12.620  -3.196   3.968
  321    HD2  HIS  55           HD2      HIS  55  -8.945  -4.892   5.159
  322    HE1  HIS  55           HE1      HIS  55 -12.689  -3.324   6.481
  323    H    GLY  56           H        GLY  56  -9.768  -4.525  -0.129
  324   1HA   GLY  56          HA1       GLY  56  -8.253  -2.171  -1.300
  325   2HA   GLY  56          HA2       GLY  56  -8.471  -3.746  -2.116