NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448341 |
2nsw   |
7327 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nsw
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 657
_Distance_constraint_stats_list.Viol_count 1559
_Distance_constraint_stats_list.Viol_total 2059.247
_Distance_constraint_stats_list.Viol_max 0.691
_Distance_constraint_stats_list.Viol_rms 0.0371
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0660
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ILE 0.889 0.066 7 0 "[ . 1 . 2]"
1 3 GLU 2.986 0.370 4 0 "[ . 1 . 2]"
1 4 ASP 5.216 0.640 11 8 "[ * -* * 1+ . * **]"
1 5 PHE 10.215 0.640 11 8 "[ * -* * 1+ . * **]"
1 6 TYR 8.003 0.259 20 0 "[ . 1 . 2]"
1 7 THR 4.297 0.112 14 0 "[ . 1 . 2]"
1 8 SER 0.977 0.095 3 0 "[ . 1 . 2]"
1 9 GLU 4.045 0.119 15 0 "[ . 1 . 2]"
1 10 THR 1.811 0.119 15 0 "[ . 1 . 2]"
1 11 CYS 3.925 0.125 19 0 "[ . 1 . 2]"
1 12 PRO 3.771 0.262 14 0 "[ . 1 . 2]"
1 13 TYR 2.328 0.262 14 0 "[ . 1 . 2]"
1 14 LYS 1.830 0.128 18 0 "[ . 1 . 2]"
1 15 ASN 4.268 0.384 12 0 "[ . 1 . 2]"
1 16 ASP 10.518 0.601 11 2 "[ . -1+ . 2]"
1 17 SER 1.322 0.121 14 0 "[ . 1 . 2]"
1 18 GLN 2.791 0.311 15 0 "[ . 1 . 2]"
1 19 LEU 8.084 0.601 11 2 "[ . -1+ . 2]"
1 20 ALA 6.031 0.194 18 0 "[ . 1 . 2]"
1 21 TRP 4.745 0.127 7 0 "[ . 1 . 2]"
1 22 ASP 4.765 0.691 4 5 "[ +. 1 * *- *2]"
1 23 THR 6.204 0.691 4 5 "[ +. 1 * *- *2]"
1 24 CYS 0.784 0.132 14 0 "[ . 1 . 2]"
1 25 SER 3.680 0.168 10 0 "[ . 1 . 2]"
1 26 GLY 1.700 0.119 12 0 "[ . 1 . 2]"
1 27 GLY 0.699 0.182 19 0 "[ . 1 . 2]"
1 28 THR 0.140 0.054 20 0 "[ . 1 . 2]"
1 29 GLY 0.122 0.054 20 0 "[ . 1 . 2]"
1 30 ASN 1.212 0.255 7 0 "[ . 1 . 2]"
1 31 CYS 0.594 0.059 17 0 "[ . 1 . 2]"
1 32 GLY 1.055 0.136 20 0 "[ . 1 . 2]"
1 33 THR 0.996 0.095 19 0 "[ . 1 . 2]"
1 34 VAL 2.523 0.210 17 0 "[ . 1 . 2]"
1 35 CYS 2.200 0.138 19 0 "[ . 1 . 2]"
1 36 CYS 0.398 0.080 7 0 "[ . 1 . 2]"
1 37 GLY 1.169 0.136 2 0 "[ . 1 . 2]"
1 38 GLN 3.075 0.210 17 0 "[ . 1 . 2]"
1 39 CYS 1.156 0.131 20 0 "[ . 1 . 2]"
1 40 PHE 8.356 0.196 16 0 "[ . 1 . 2]"
1 41 SER 3.968 0.112 14 0 "[ . 1 . 2]"
1 42 PHE 3.158 0.104 16 0 "[ . 1 . 2]"
1 43 PRO 0.343 0.042 7 0 "[ . 1 . 2]"
1 44 VAL 9.730 0.355 7 0 "[ . 1 . 2]"
1 45 SER 12.050 0.355 7 0 "[ . 1 . 2]"
1 46 GLN 0.560 0.072 10 0 "[ . 1 . 2]"
1 47 SER 1.945 0.160 19 0 "[ . 1 . 2]"
1 48 CYS 2.194 0.122 8 0 "[ . 1 . 2]"
1 49 ALA 1.785 0.136 20 0 "[ . 1 . 2]"
1 50 GLY 1.476 0.160 19 0 "[ . 1 . 2]"
1 51 MET 0.308 0.128 17 0 "[ . 1 . 2]"
1 52 ALA 4.526 0.185 17 0 "[ . 1 . 2]"
1 53 ASP 5.972 0.185 10 0 "[ . 1 . 2]"
1 54 SER 4.963 0.185 10 0 "[ . 1 . 2]"
1 55 ASN 0.996 0.083 10 0 "[ . 1 . 2]"
1 56 ASP 4.307 0.296 18 0 "[ . 1 . 2]"
1 57 CYS 0.028 0.016 3 0 "[ . 1 . 2]"
1 58 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 ASN 0.693 0.446 8 0 "[ . 1 . 2]"
1 60 ALA 0.475 0.446 8 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 21 TRP HE1 1 51 MET QB . . 4.410 3.871 3.705 4.127 . 0 0 "[ . 1 . 2]" 1
2 1 32 GLY HA3 1 33 THR H . . 3.140 2.594 2.509 2.665 . 0 0 "[ . 1 . 2]" 1
3 1 33 THR H 1 34 VAL MG2 . . 5.090 3.500 3.299 3.703 . 0 0 "[ . 1 . 2]" 1
4 1 21 TRP HD1 1 22 ASP H . . 3.860 3.261 3.012 3.499 . 0 0 "[ . 1 . 2]" 1
5 1 21 TRP HB2 1 22 ASP H . . 4.110 4.122 4.016 4.161 0.051 18 0 "[ . 1 . 2]" 1
6 1 22 ASP H 1 22 ASP HB3 . . 3.550 2.952 2.223 3.433 . 0 0 "[ . 1 . 2]" 1
7 1 18 GLN HA 1 22 ASP H . . 4.730 3.668 3.265 3.893 . 0 0 "[ . 1 . 2]" 1
8 1 42 PHE H 1 42 PHE QD . . 4.310 3.193 3.173 3.227 . 0 0 "[ . 1 . 2]" 1
9 1 21 TRP H 1 22 ASP H . . 3.320 2.492 2.390 2.584 . 0 0 "[ . 1 . 2]" 1
10 1 19 LEU H 1 21 TRP H . . 4.520 3.634 3.426 3.841 . 0 0 "[ . 1 . 2]" 1
11 1 6 TYR QE 1 15 ASN H . . 4.000 4.025 3.930 4.087 0.087 10 0 "[ . 1 . 2]" 1
12 1 15 ASN H 1 15 ASN HB2 . . 3.680 2.573 2.270 3.281 . 0 0 "[ . 1 . 2]" 1
13 1 35 CYS HB3 1 36 CYS H . . 3.950 3.730 3.583 3.811 . 0 0 "[ . 1 . 2]" 1
14 1 14 LYS QD 1 15 ASN H . . 4.300 3.854 2.007 4.173 . 0 0 "[ . 1 . 2]" 1
15 1 36 CYS H 1 49 ALA MB . . 5.340 4.356 3.949 4.560 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLU H 1 4 ASP H . . 3.280 2.739 2.665 2.756 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLU H 1 3 GLU HG3 . . 4.580 3.326 2.069 4.541 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLU H 1 3 GLU QB . . 3.100 2.384 2.188 2.540 . 0 0 "[ . 1 . 2]" 1
19 1 14 LYS QB 1 15 ASN H . . 4.360 3.655 1.716 4.127 . 0 0 "[ . 1 . 2]" 1
20 1 30 ASN H 1 31 CYS H . . 3.580 3.049 2.730 3.534 . 0 0 "[ . 1 . 2]" 1
21 1 23 THR MG 1 30 ASN H . . 4.620 2.448 2.039 2.743 . 0 0 "[ . 1 . 2]" 1
22 1 16 ASP H 1 17 SER H . . 4.510 4.248 3.863 4.404 . 0 0 "[ . 1 . 2]" 1
23 1 6 TYR QD 1 17 SER H . . 4.960 3.590 2.931 3.947 . 0 0 "[ . 1 . 2]" 1
24 1 28 THR HB 1 29 GLY H . . 3.170 2.013 1.929 2.290 . 0 0 "[ . 1 . 2]" 1
25 1 46 GLN H 1 48 CYS H . . 4.530 3.958 3.891 4.030 . 0 0 "[ . 1 . 2]" 1
26 1 21 TRP HE3 1 48 CYS H . . 4.800 4.794 4.611 4.868 0.068 20 0 "[ . 1 . 2]" 1
27 1 45 SER HA 1 48 CYS H . . 4.010 3.404 3.246 3.522 . 0 0 "[ . 1 . 2]" 1
28 1 28 THR MG 1 29 GLY H . . 4.410 3.688 3.635 3.816 . 0 0 "[ . 1 . 2]" 1
29 1 44 VAL MG1 1 48 CYS H . . 4.960 3.906 3.761 3.995 . 0 0 "[ . 1 . 2]" 1
30 1 8 SER QB 1 9 GLU H . . 3.540 3.425 3.281 3.544 0.004 15 0 "[ . 1 . 2]" 1
31 1 7 THR MG 1 9 GLU H . . 4.890 4.586 4.501 4.645 . 0 0 "[ . 1 . 2]" 1
32 1 7 THR H 1 8 SER H . . 4.560 3.928 3.784 4.046 . 0 0 "[ . 1 . 2]" 1
33 1 6 TYR QD 1 7 THR H . . 3.500 2.420 1.966 2.638 . 0 0 "[ . 1 . 2]" 1
34 1 6 TYR HB2 1 7 THR H . . 4.770 4.454 4.313 4.566 . 0 0 "[ . 1 . 2]" 1
35 1 7 THR H 1 40 PHE H . . 4.710 4.691 4.574 4.763 0.053 5 0 "[ . 1 . 2]" 1
36 1 7 THR H 1 40 PHE QD . . 4.770 4.539 4.231 4.764 . 0 0 "[ . 1 . 2]" 1
37 1 13 TYR QD 1 14 LYS H . . 4.580 4.009 3.451 4.349 . 0 0 "[ . 1 . 2]" 1
38 1 13 TYR H 1 14 LYS H . . 4.460 4.485 4.418 4.530 0.070 19 0 "[ . 1 . 2]" 1
39 1 14 LYS H 1 14 LYS QD . . 4.110 2.695 1.916 3.742 . 0 0 "[ . 1 . 2]" 1
40 1 33 THR H 1 34 VAL H . . 3.400 2.443 2.412 2.616 . 0 0 "[ . 1 . 2]" 1
41 1 34 VAL H 1 35 CYS H . . 3.100 2.405 2.299 2.644 . 0 0 "[ . 1 . 2]" 1
42 1 33 THR HB 1 34 VAL H . . 3.510 3.559 3.530 3.605 0.095 19 0 "[ . 1 . 2]" 1
43 1 16 ASP H 1 17 SER HA . . 4.820 4.643 4.509 4.941 0.121 14 0 "[ . 1 . 2]" 1
44 1 36 CYS H 1 37 GLY H . . 3.330 3.007 2.809 3.215 . 0 0 "[ . 1 . 2]" 1
45 1 15 ASN HB2 1 16 ASP H . . 4.230 3.490 2.768 4.614 0.384 12 0 "[ . 1 . 2]" 1
46 1 37 GLY H 1 45 SER QB . . 3.970 3.910 3.618 4.106 0.136 2 0 "[ . 1 . 2]" 1
47 1 50 GLY H 1 51 MET H . . 3.300 2.551 2.226 2.728 . 0 0 "[ . 1 . 2]" 1
48 1 49 ALA H 1 50 GLY H . . 3.300 2.621 2.410 2.703 . 0 0 "[ . 1 . 2]" 1
49 1 39 CYS HB3 1 40 PHE H . . 4.740 3.845 3.154 4.270 . 0 0 "[ . 1 . 2]" 1
50 1 25 SER HA 1 52 ALA H . . 3.790 3.855 3.704 3.958 0.168 10 0 "[ . 1 . 2]" 1
51 1 39 CYS HB2 1 40 PHE H . . 4.400 3.153 2.637 3.781 . 0 0 "[ . 1 . 2]" 1
52 1 40 PHE H 1 40 PHE HB3 . . 3.720 3.750 3.622 3.794 0.074 15 0 "[ . 1 . 2]" 1
53 1 51 MET QB 1 52 ALA H . . 3.730 3.670 3.380 3.757 0.027 18 0 "[ . 1 . 2]" 1
54 1 37 GLY H 1 38 GLN H . . 3.430 3.139 2.871 3.405 . 0 0 "[ . 1 . 2]" 1
55 1 39 CYS H 1 40 PHE H . . 3.400 1.845 1.794 1.879 . 0 0 "[ . 1 . 2]" 1
56 1 50 GLY HA3 1 52 ALA H . . 4.330 4.099 3.995 4.144 . 0 0 "[ . 1 . 2]" 1
57 1 38 GLN H 1 38 GLN QG . . 4.550 4.135 3.978 4.239 . 0 0 "[ . 1 . 2]" 1
58 1 55 ASN H 1 56 ASP H . . 3.240 2.054 1.887 2.388 . 0 0 "[ . 1 . 2]" 1
59 1 55 ASN HB3 1 56 ASP H . . 3.500 3.511 3.327 3.583 0.083 10 0 "[ . 1 . 2]" 1
60 1 57 CYS H 1 57 CYS HB3 . . 3.500 3.165 3.029 3.248 . 0 0 "[ . 1 . 2]" 1
61 1 56 ASP HB3 1 57 CYS H . . 4.900 3.685 2.899 4.335 . 0 0 "[ . 1 . 2]" 1
62 1 59 ASN HB2 1 60 ALA H . . 3.880 3.654 3.392 3.882 0.002 20 0 "[ . 1 . 2]" 1
63 1 40 PHE HB3 1 45 SER H . . 4.770 4.754 4.720 4.792 0.022 16 0 "[ . 1 . 2]" 1
64 1 17 SER H 1 18 GLN H . . 3.270 2.505 2.351 2.634 . 0 0 "[ . 1 . 2]" 1
65 1 27 GLY H 1 28 THR H . . 3.180 2.766 2.079 3.182 0.002 10 0 "[ . 1 . 2]" 1
66 1 27 GLY H 1 53 ASP QB . . 4.530 4.075 3.621 4.712 0.182 19 0 "[ . 1 . 2]" 1
67 1 4 ASP H 1 5 PHE H . . 3.660 2.521 2.467 2.570 . 0 0 "[ . 1 . 2]" 1
68 1 5 PHE H 1 6 TYR H . . 2.890 2.217 2.090 2.360 . 0 0 "[ . 1 . 2]" 1
69 1 5 PHE H 1 5 PHE QD . . 3.390 3.263 3.077 3.399 0.009 20 0 "[ . 1 . 2]" 1
70 1 22 ASP H 1 23 THR H . . 3.250 2.594 2.536 2.626 . 0 0 "[ . 1 . 2]" 1
71 1 20 ALA H 1 21 TRP H . . 3.300 2.643 2.515 2.717 . 0 0 "[ . 1 . 2]" 1
72 1 23 THR H 1 24 CYS H . . 3.200 2.581 2.386 2.800 . 0 0 "[ . 1 . 2]" 1
73 1 6 TYR QE 1 20 ALA H . . 4.870 4.221 3.981 4.748 . 0 0 "[ . 1 . 2]" 1
74 1 16 ASP HB2 1 18 GLN H . . 4.230 4.325 4.115 4.541 0.311 15 0 "[ . 1 . 2]" 1
75 1 17 SER HA 1 20 ALA H . . 3.810 3.602 3.384 3.778 . 0 0 "[ . 1 . 2]" 1
76 1 51 MET H 1 52 ALA MB . . 4.520 3.983 3.915 4.069 . 0 0 "[ . 1 . 2]" 1
77 1 19 LEU HB2 1 20 ALA H . . 3.920 3.851 3.692 3.954 0.034 8 0 "[ . 1 . 2]" 1
78 1 19 LEU QD 1 20 ALA H . . 4.550 3.113 1.957 3.704 . 0 0 "[ . 1 . 2]" 1
79 1 35 CYS H 1 36 CYS H . . 3.210 2.590 2.561 2.604 . 0 0 "[ . 1 . 2]" 1
80 1 35 CYS H 1 35 CYS HB2 . . 3.170 3.279 3.232 3.308 0.138 19 0 "[ . 1 . 2]" 1
81 1 33 THR HA 1 35 CYS H . . 4.530 4.079 3.989 4.382 . 0 0 "[ . 1 . 2]" 1
82 1 36 CYS QB 1 49 ALA H . . 4.430 3.685 2.910 3.974 . 0 0 "[ . 1 . 2]" 1
83 1 48 CYS H 1 49 ALA H . . 3.310 2.950 2.759 3.076 . 0 0 "[ . 1 . 2]" 1
84 1 24 CYS H 1 25 SER H . . 3.380 2.706 2.423 2.918 . 0 0 "[ . 1 . 2]" 1
85 1 38 GLN H 1 39 CYS H . . 3.360 2.025 1.849 2.236 . 0 0 "[ . 1 . 2]" 1
86 1 4 ASP H 1 6 TYR H . . 4.400 4.109 4.025 4.217 . 0 0 "[ . 1 . 2]" 1
87 1 39 CYS H 1 39 CYS HB3 . . 4.030 3.583 2.921 3.782 . 0 0 "[ . 1 . 2]" 1
88 1 39 CYS H 1 40 PHE HB3 . . 5.500 5.476 5.392 5.548 0.048 19 0 "[ . 1 . 2]" 1
89 1 38 GLN QB 1 39 CYS H . . 3.600 2.537 2.287 2.829 . 0 0 "[ . 1 . 2]" 1
90 1 4 ASP H 1 5 PHE QD . . 4.390 3.918 3.810 4.022 . 0 0 "[ . 1 . 2]" 1
91 1 47 SER H 1 48 CYS H . . 3.060 2.469 2.440 2.535 . 0 0 "[ . 1 . 2]" 1
92 1 47 SER H 1 50 GLY H . . 4.580 4.466 4.362 4.520 . 0 0 "[ . 1 . 2]" 1
93 1 54 SER H 1 55 ASN H . . 3.230 2.804 2.476 2.976 . 0 0 "[ . 1 . 2]" 1
94 1 46 GLN HG2 1 47 SER H . . 4.780 4.610 3.448 4.829 0.049 20 0 "[ . 1 . 2]" 1
95 1 51 MET QB 1 53 ASP H . . 4.790 4.495 4.374 4.600 . 0 0 "[ . 1 . 2]" 1
96 1 19 LEU H 1 19 LEU QD . . 4.780 3.620 3.402 3.737 . 0 0 "[ . 1 . 2]" 1
97 1 47 SER H 1 48 CYS QB . . 4.800 4.130 4.098 4.191 . 0 0 "[ . 1 . 2]" 1
98 1 51 MET QG 1 53 ASP H . . 3.730 3.697 3.546 3.858 0.128 17 0 "[ . 1 . 2]" 1
99 1 21 TRP H 1 40 PHE QE . . 3.500 3.553 3.511 3.589 0.089 14 0 "[ . 1 . 2]" 1
100 1 21 TRP HB3 1 40 PHE QE . . 4.310 3.527 3.344 3.622 . 0 0 "[ . 1 . 2]" 1
101 1 8 SER H 1 9 GLU H . . 3.180 2.618 2.603 2.643 . 0 0 "[ . 1 . 2]" 1
102 1 44 VAL H 1 45 SER H . . 2.970 2.515 2.504 2.532 . 0 0 "[ . 1 . 2]" 1
103 1 40 PHE H 1 40 PHE QD . . 4.240 2.449 2.062 2.834 . 0 0 "[ . 1 . 2]" 1
104 1 44 VAL H 1 45 SER HA . . 4.690 5.027 5.012 5.045 0.355 7 0 "[ . 1 . 2]" 1
105 1 40 PHE QD 1 41 SER H . . 4.480 4.299 4.238 4.359 . 0 0 "[ . 1 . 2]" 1
106 1 39 CYS H 1 40 PHE QD . . 4.720 3.184 2.976 3.401 . 0 0 "[ . 1 . 2]" 1
107 1 3 GLU HA 1 6 TYR H . . 4.160 3.259 3.161 3.356 . 0 0 "[ . 1 . 2]" 1
108 1 5 PHE QE 1 43 PRO HD3 . . 4.260 3.853 3.583 4.094 . 0 0 "[ . 1 . 2]" 1
109 1 38 GLN QB 1 40 PHE QD . . 4.800 4.747 4.337 4.901 0.101 18 0 "[ . 1 . 2]" 1
110 1 42 PHE QE 1 46 GLN HG2 . . 4.980 3.939 3.342 4.900 . 0 0 "[ . 1 . 2]" 1
111 1 6 TYR H 1 7 THR MG . . 5.320 4.411 4.303 4.514 . 0 0 "[ . 1 . 2]" 1
112 1 9 GLU H 1 11 CYS H . . 4.400 3.454 3.352 3.572 . 0 0 "[ . 1 . 2]" 1
113 1 5 PHE QD 1 41 SER H . . 4.570 3.123 2.770 3.488 . 0 0 "[ . 1 . 2]" 1
114 1 4 ASP HB3 1 5 PHE QD . . 4.520 3.441 2.745 3.960 . 0 0 "[ . 1 . 2]" 1
115 1 59 ASN H 1 59 ASN HB3 . . 3.590 3.539 3.063 3.614 0.024 20 0 "[ . 1 . 2]" 1
116 1 28 THR H 1 28 THR MG . . 3.950 2.735 2.582 2.903 . 0 0 "[ . 1 . 2]" 1
117 1 57 CYS HB3 1 59 ASN H . . 4.550 3.211 2.044 3.571 . 0 0 "[ . 1 . 2]" 1
118 1 6 TYR QD 1 17 SER QB . . 3.370 2.643 2.331 2.795 . 0 0 "[ . 1 . 2]" 1
119 1 6 TYR QD 1 17 SER HA . . 3.990 3.249 3.099 3.442 . 0 0 "[ . 1 . 2]" 1
120 1 13 TYR QD 1 23 THR HB . . 4.560 4.419 4.116 4.591 0.031 18 0 "[ . 1 . 2]" 1
121 1 13 TYR QD 1 14 LYS HE2 . . 4.920 4.470 3.343 4.939 0.019 16 0 "[ . 1 . 2]" 1
122 1 13 TYR QD 1 23 THR MG . . 5.180 4.041 3.433 4.383 . 0 0 "[ . 1 . 2]" 1
123 1 13 TYR H 1 13 TYR HB3 . . 3.810 3.600 3.483 3.688 . 0 0 "[ . 1 . 2]" 1
124 1 13 TYR H 1 13 TYR HB2 . . 3.710 2.417 2.205 2.599 . 0 0 "[ . 1 . 2]" 1
125 1 45 SER H 1 46 GLN H . . 3.270 2.765 2.759 2.773 . 0 0 "[ . 1 . 2]" 1
126 1 46 GLN H 1 47 SER H . . 3.120 2.327 2.242 2.462 . 0 0 "[ . 1 . 2]" 1
127 1 44 VAL H 1 46 GLN H . . 4.860 3.940 3.918 3.964 . 0 0 "[ . 1 . 2]" 1
128 1 43 PRO HA 1 46 GLN H . . 4.020 3.521 3.409 3.590 . 0 0 "[ . 1 . 2]" 1
129 1 46 GLN H 1 46 GLN HG2 . . 4.700 4.404 3.881 4.606 . 0 0 "[ . 1 . 2]" 1
130 1 30 ASN HB2 1 31 CYS H . . 4.770 4.442 4.229 4.578 . 0 0 "[ . 1 . 2]" 1
131 1 6 TYR QE 1 17 SER H . . 4.120 3.667 3.203 4.012 . 0 0 "[ . 1 . 2]" 1
132 1 6 TYR QE 1 16 ASP H . . 3.490 3.304 2.486 3.548 0.058 9 0 "[ . 1 . 2]" 1
133 1 6 TYR QE 1 17 SER HA . . 3.820 2.966 2.802 3.353 . 0 0 "[ . 1 . 2]" 1
134 1 6 TYR QE 1 39 CYS HA . . 4.110 4.100 3.586 4.174 0.064 3 0 "[ . 1 . 2]" 1
135 1 9 GLU H 1 10 THR H . . 3.250 2.579 2.463 2.730 . 0 0 "[ . 1 . 2]" 1
136 1 10 THR H 1 11 CYS H . . 2.810 2.124 1.975 2.300 . 0 0 "[ . 1 . 2]" 1
137 1 9 GLU QG 1 10 THR H . . 4.410 4.400 4.183 4.470 0.060 6 0 "[ . 1 . 2]" 1
138 1 7 THR HA 1 10 THR H . . 4.470 4.452 4.382 4.507 0.037 20 0 "[ . 1 . 2]" 1
139 1 21 TRP HH2 1 48 CYS H . . 4.420 3.971 3.863 4.070 . 0 0 "[ . 1 . 2]" 1
140 1 21 TRP HH2 1 48 CYS QB . . 4.720 4.760 4.740 4.796 0.076 19 0 "[ . 1 . 2]" 1
141 1 24 CYS H 1 26 GLY H . . 4.600 4.446 4.230 4.626 0.026 19 0 "[ . 1 . 2]" 1
142 1 25 SER H 1 26 GLY H . . 3.440 3.495 3.419 3.559 0.119 12 0 "[ . 1 . 2]" 1
143 1 21 TRP HZ3 1 48 CYS H . . 3.900 2.772 2.609 2.867 . 0 0 "[ . 1 . 2]" 1
144 1 21 TRP HZ3 1 40 PHE QD . . 5.080 4.666 4.495 4.856 . 0 0 "[ . 1 . 2]" 1
145 1 21 TRP HZ3 1 47 SER QB . . 4.820 2.254 2.004 3.135 . 0 0 "[ . 1 . 2]" 1
146 1 21 TRP HE3 1 40 PHE QE . . 4.390 3.252 3.081 3.356 . 0 0 "[ . 1 . 2]" 1
147 1 40 PHE HA 1 41 SER H . . 2.920 2.657 2.580 2.744 . 0 0 "[ . 1 . 2]" 1
148 1 7 THR H 1 40 PHE HA . . 3.870 3.296 3.099 3.513 . 0 0 "[ . 1 . 2]" 1
149 1 6 TYR QD 1 40 PHE HA . . 4.760 4.187 3.584 4.576 . 0 0 "[ . 1 . 2]" 1
150 1 6 TYR HA 1 7 THR H . . 2.950 2.202 2.187 2.265 . 0 0 "[ . 1 . 2]" 1
151 1 6 TYR HA 1 6 TYR QD . . 3.210 1.965 1.908 2.085 . 0 0 "[ . 1 . 2]" 1
152 1 6 TYR HA 1 6 TYR QE . . 4.800 4.389 4.342 4.487 . 0 0 "[ . 1 . 2]" 1
153 1 41 SER HA 1 42 PHE H . . 2.780 2.443 2.428 2.462 . 0 0 "[ . 1 . 2]" 1
154 1 41 SER HA 1 42 PHE HB3 . . 5.400 5.485 5.462 5.504 0.104 16 0 "[ . 1 . 2]" 1
155 1 30 ASN HA 1 31 CYS H . . 3.270 2.769 2.437 2.985 . 0 0 "[ . 1 . 2]" 1
156 1 59 ASN HA 1 60 ALA H . . 3.090 2.566 2.390 2.971 . 0 0 "[ . 1 . 2]" 1
157 1 31 CYS HA 1 32 GLY H . . 3.100 2.298 2.229 2.405 . 0 0 "[ . 1 . 2]" 1
158 1 28 THR HA 1 29 GLY H . . 2.970 2.851 2.606 3.024 0.054 20 0 "[ . 1 . 2]" 1
159 1 26 GLY H 1 31 CYS HA . . 4.800 4.670 4.342 4.859 0.059 17 0 "[ . 1 . 2]" 1
160 1 32 GLY HA2 1 33 THR H . . 3.240 2.646 2.575 2.737 . 0 0 "[ . 1 . 2]" 1
161 1 32 GLY HA2 1 49 ALA HA . . 4.470 4.507 4.172 4.606 0.136 20 0 "[ . 1 . 2]" 1
162 1 5 PHE HA 1 5 PHE QD . . 3.640 2.996 2.921 3.058 . 0 0 "[ . 1 . 2]" 1
163 1 5 PHE HA 1 44 VAL MG2 . . 5.170 4.400 4.188 4.627 . 0 0 "[ . 1 . 2]" 1
164 1 11 CYS HA 1 12 PRO HD2 . . 3.580 2.495 2.486 2.511 . 0 0 "[ . 1 . 2]" 1
165 1 10 THR MG 1 11 CYS HA . . 4.700 3.581 3.189 3.689 . 0 0 "[ . 1 . 2]" 1
166 1 13 TYR HA 1 14 LYS H . . 2.780 2.363 2.208 2.648 . 0 0 "[ . 1 . 2]" 1
167 1 13 TYR HA 1 13 TYR QD . . 3.140 2.859 2.678 3.011 . 0 0 "[ . 1 . 2]" 1
168 1 13 TYR HA 1 19 LEU QD . . 4.040 3.744 3.561 3.943 . 0 0 "[ . 1 . 2]" 1
169 1 15 ASN H 1 15 ASN HA . . 2.860 2.756 2.179 2.917 0.057 11 0 "[ . 1 . 2]" 1
170 1 16 ASP HA 1 17 SER H . . 2.670 2.423 2.268 2.534 . 0 0 "[ . 1 . 2]" 1
171 1 16 ASP HA 1 18 GLN H . . 4.160 4.112 3.652 4.216 0.056 5 0 "[ . 1 . 2]" 1
172 1 57 CYS HA 1 59 ASN H . . 4.500 4.430 3.999 4.506 0.006 13 0 "[ . 1 . 2]" 1
173 1 6 TYR QE 1 16 ASP HA . . 3.430 3.143 2.503 3.453 0.023 14 0 "[ . 1 . 2]" 1
174 1 52 ALA MB 1 53 ASP HA . . 4.900 5.013 4.898 5.085 0.185 17 0 "[ . 1 . 2]" 1
175 1 10 THR HA 1 10 THR HB . . 2.930 2.408 2.382 2.515 . 0 0 "[ . 1 . 2]" 1
176 1 42 PHE HA 1 45 SER H . . 3.200 1.737 1.711 1.766 . 0 0 "[ . 1 . 2]" 1
177 1 42 PHE HA 1 42 PHE QD . . 3.580 2.836 2.718 2.904 . 0 0 "[ . 1 . 2]" 1
178 1 42 PHE HA 1 46 GLN H . . 4.400 2.854 2.756 2.918 . 0 0 "[ . 1 . 2]" 1
179 1 42 PHE HA 1 43 PRO HA . . 2.810 2.142 2.130 2.161 . 0 0 "[ . 1 . 2]" 1
180 1 9 GLU HB3 1 10 THR HB . . 3.720 3.783 3.587 3.839 0.119 15 0 "[ . 1 . 2]" 1
181 1 42 PHE HA 1 44 VAL H . . 3.860 2.231 2.172 2.284 . 0 0 "[ . 1 . 2]" 1
182 1 23 THR MG 1 24 CYS HA . . 4.070 3.024 2.856 3.148 . 0 0 "[ . 1 . 2]" 1
183 1 14 LYS HA 1 16 ASP H . . 4.610 4.168 3.868 4.567 . 0 0 "[ . 1 . 2]" 1
184 1 6 TYR QE 1 14 LYS HA . . 4.670 3.185 2.812 3.594 . 0 0 "[ . 1 . 2]" 1
185 1 14 LYS HA 1 14 LYS QD . . 3.990 3.720 3.582 3.860 . 0 0 "[ . 1 . 2]" 1
186 1 51 MET HA 1 53 ASP H . . 4.650 3.140 2.921 3.469 . 0 0 "[ . 1 . 2]" 1
187 1 4 ASP HA 1 6 TYR H . . 4.880 3.867 3.833 3.944 . 0 0 "[ . 1 . 2]" 1
188 1 47 SER HA 1 50 GLY H . . 4.110 3.168 2.872 3.270 . 0 0 "[ . 1 . 2]" 1
189 1 45 SER QB 1 48 CYS QB . . 4.740 4.332 4.077 4.512 . 0 0 "[ . 1 . 2]" 1
190 1 46 GLN QB 1 47 SER HA . . 4.580 4.089 3.895 4.552 . 0 0 "[ . 1 . 2]" 1
191 1 45 SER H 1 45 SER QB . . 3.150 2.048 2.022 2.081 . 0 0 "[ . 1 . 2]" 1
192 1 11 CYS H 1 39 CYS HA . . 3.820 3.406 3.112 3.672 . 0 0 "[ . 1 . 2]" 1
193 1 45 SER QB 1 46 GLN H . . 4.820 3.316 3.180 3.372 . 0 0 "[ . 1 . 2]" 1
194 1 45 SER HA 1 45 SER QB . . 2.400 2.204 2.189 2.223 . 0 0 "[ . 1 . 2]" 1
195 1 27 GLY HA3 1 53 ASP QB . . 4.860 4.122 3.385 4.468 . 0 0 "[ . 1 . 2]" 1
196 1 27 GLY HA3 1 28 THR MG . . 3.090 2.992 2.879 3.073 . 0 0 "[ . 1 . 2]" 1
197 1 41 SER H 1 41 SER QB . . 3.710 2.843 2.602 3.315 . 0 0 "[ . 1 . 2]" 1
198 1 41 SER QB 1 42 PHE H . . 3.240 2.737 2.562 3.181 . 0 0 "[ . 1 . 2]" 1
199 1 5 PHE QD 1 41 SER QB . . 3.940 2.564 1.948 3.403 . 0 0 "[ . 1 . 2]" 1
200 1 46 GLN HA 1 50 GLY H . . 4.890 4.488 4.335 4.641 . 0 0 "[ . 1 . 2]" 1
201 1 54 SER HA 1 54 SER HB3 . . 2.800 2.820 2.784 2.850 0.050 3 0 "[ . 1 . 2]" 1
202 1 7 THR HA 1 9 GLU H . . 4.090 3.011 2.969 3.047 . 0 0 "[ . 1 . 2]" 1
203 1 7 THR HA 1 8 SER H . . 2.660 2.277 2.249 2.316 . 0 0 "[ . 1 . 2]" 1
204 1 7 THR HA 1 7 THR HB . . 2.760 2.425 2.389 2.484 . 0 0 "[ . 1 . 2]" 1
205 1 52 ALA HA 1 53 ASP QB . . 4.130 3.792 3.736 4.054 . 0 0 "[ . 1 . 2]" 1
206 1 19 LEU HA 1 22 ASP H . . 4.130 3.301 3.222 3.472 . 0 0 "[ . 1 . 2]" 1
207 1 25 SER HA 1 48 CYS HA . . 4.890 4.400 3.933 4.748 . 0 0 "[ . 1 . 2]" 1
208 1 19 LEU HA 1 22 ASP HB3 . . 3.910 3.333 2.262 3.944 0.034 9 0 "[ . 1 . 2]" 1
209 1 25 SER HA 1 52 ALA MB . . 3.370 3.005 2.640 3.248 . 0 0 "[ . 1 . 2]" 1
210 1 19 LEU HA 1 19 LEU QD . . 3.230 2.123 1.967 2.389 . 0 0 "[ . 1 . 2]" 1
211 1 19 LEU HA 1 21 TRP H . . 4.800 4.222 4.016 4.363 . 0 0 "[ . 1 . 2]" 1
212 1 26 GLY HA2 1 27 GLY H . . 3.560 3.284 2.936 3.387 . 0 0 "[ . 1 . 2]" 1
213 1 7 THR HB 1 9 GLU H . . 4.550 3.282 3.200 3.343 . 0 0 "[ . 1 . 2]" 1
214 1 7 THR HB 1 8 SER H . . 4.170 4.211 4.157 4.265 0.095 3 0 "[ . 1 . 2]" 1
215 1 3 GLU HA 1 6 TYR QD . . 4.420 3.885 3.535 4.073 . 0 0 "[ . 1 . 2]" 1
216 1 7 THR HB 1 10 THR H . . 3.990 3.203 2.949 3.398 . 0 0 "[ . 1 . 2]" 1
217 1 3 GLU HA 1 17 SER QB . . 3.530 2.288 2.147 2.460 . 0 0 "[ . 1 . 2]" 1
218 1 21 TRP HA 1 21 TRP HE3 . . 3.830 3.302 3.055 3.559 . 0 0 "[ . 1 . 2]" 1
219 1 20 ALA HA 1 24 CYS H . . 4.370 4.312 3.790 4.438 0.068 16 0 "[ . 1 . 2]" 1
220 1 54 SER H 1 54 SER HB3 . . 3.390 3.337 3.301 3.392 0.002 6 0 "[ . 1 . 2]" 1
221 1 13 TYR QD 1 20 ALA HA . . 3.130 2.933 2.639 3.130 . 16 0 "[ . 1 . 2]" 1
222 1 13 TYR QE 1 20 ALA HA . . 4.070 3.487 3.042 4.070 . 0 0 "[ . 1 . 2]" 1
223 1 33 THR H 1 33 THR HB . . 3.020 2.405 2.366 2.460 . 0 0 "[ . 1 . 2]" 1
224 1 47 SER QB 1 48 CYS H . . 3.890 2.793 2.594 3.510 . 0 0 "[ . 1 . 2]" 1
225 1 54 SER HB3 1 55 ASN H . . 3.440 2.078 1.946 2.316 . 0 0 "[ . 1 . 2]" 1
226 1 33 THR HB 1 49 ALA MB . . 5.220 3.949 3.643 4.239 . 0 0 "[ . 1 . 2]" 1
227 1 33 THR HB 1 34 VAL MG2 . . 4.470 3.691 3.458 3.893 . 0 0 "[ . 1 . 2]" 1
228 1 54 SER H 1 54 SER HB2 . . 3.210 2.254 2.178 2.418 . 0 0 "[ . 1 . 2]" 1
229 1 54 SER HB2 1 55 ASN H . . 3.270 2.532 2.404 2.686 . 0 0 "[ . 1 . 2]" 1
230 1 37 GLY HA2 1 45 SER QB . . 3.300 3.202 2.944 3.408 0.108 7 0 "[ . 1 . 2]" 1
231 1 50 GLY HA3 1 51 MET H . . 3.580 2.722 2.613 2.814 . 0 0 "[ . 1 . 2]" 1
232 1 2 ILE HA 1 4 ASP H . . 4.330 3.792 3.696 3.900 . 0 0 "[ . 1 . 2]" 1
233 1 2 ILE HA 1 5 PHE QD . . 3.450 3.447 3.358 3.477 0.027 7 0 "[ . 1 . 2]" 1
234 1 21 TRP HD1 1 22 ASP HA . . 3.420 2.935 2.656 3.220 . 0 0 "[ . 1 . 2]" 1
235 1 18 GLN HA 1 21 TRP H . . 3.900 3.325 3.211 3.484 . 0 0 "[ . 1 . 2]" 1
236 1 56 ASP H 1 57 CYS HB2 . . 4.260 4.194 3.893 4.266 0.006 3 0 "[ . 1 . 2]" 1
237 1 18 GLN HA 1 21 TRP HB2 . . 3.820 3.474 3.303 3.762 . 0 0 "[ . 1 . 2]" 1
238 1 57 CYS H 1 57 CYS HB2 . . 3.030 2.089 2.028 2.162 . 0 0 "[ . 1 . 2]" 1
239 1 17 SER QB 1 18 GLN HA . . 4.460 4.251 3.907 4.356 . 0 0 "[ . 1 . 2]" 1
240 1 11 CYS H 1 12 PRO HD3 . . 4.570 4.610 4.600 4.623 0.053 18 0 "[ . 1 . 2]" 1
241 1 11 CYS HB2 1 12 PRO HD3 . . 4.710 4.323 4.260 4.391 . 0 0 "[ . 1 . 2]" 1
242 1 9 GLU HA 1 9 GLU QG . . 3.560 2.059 1.971 2.180 . 0 0 "[ . 1 . 2]" 1
243 1 9 GLU HA 1 10 THR MG . . 5.210 4.950 4.875 5.227 0.017 16 0 "[ . 1 . 2]" 1
244 1 5 PHE HB3 1 41 SER H . . 3.520 2.355 2.098 2.611 . 0 0 "[ . 1 . 2]" 1
245 1 5 PHE HB3 1 6 TYR H . . 4.050 4.256 4.202 4.309 0.259 20 0 "[ . 1 . 2]" 1
246 1 5 PHE HB3 1 44 VAL MG1 . . 5.240 3.485 3.217 3.774 . 0 0 "[ . 1 . 2]" 1
247 1 5 PHE HB3 1 44 VAL MG2 . . 4.350 2.644 2.391 2.807 . 0 0 "[ . 1 . 2]" 1
248 1 26 GLY HA3 1 27 GLY H . . 3.370 3.039 2.200 3.437 0.067 16 0 "[ . 1 . 2]" 1
249 1 26 GLY HA3 1 28 THR H . . 4.480 3.609 3.283 4.181 . 0 0 "[ . 1 . 2]" 1
250 1 49 ALA HA 1 52 ALA H . . 3.700 3.671 3.512 3.754 0.054 6 0 "[ . 1 . 2]" 1
251 1 33 THR MG 1 49 ALA HA . . 5.040 4.437 4.022 4.860 . 0 0 "[ . 1 . 2]" 1
252 1 32 GLY H 1 49 ALA HA . . 4.510 4.116 3.830 4.432 . 0 0 "[ . 1 . 2]" 1
253 1 24 CYS H 1 24 CYS HB3 . . 3.410 2.104 2.061 2.158 . 0 0 "[ . 1 . 2]" 1
254 1 45 SER HA 1 47 SER H . . 4.630 4.082 4.017 4.178 . 0 0 "[ . 1 . 2]" 1
255 1 36 CYS HA 1 45 SER HA . . 3.420 2.551 2.362 2.781 . 0 0 "[ . 1 . 2]" 1
256 1 33 THR HA 1 49 ALA HA . . 4.300 3.310 2.980 3.668 . 0 0 "[ . 1 . 2]" 1
257 1 24 CYS HB3 1 35 CYS HB3 . . 4.880 3.374 2.869 3.759 . 0 0 "[ . 1 . 2]" 1
258 1 49 ALA HA 1 52 ALA MB . . 3.700 2.120 1.965 2.415 . 0 0 "[ . 1 . 2]" 1
259 1 24 CYS HB3 1 25 SER H . . 4.450 2.686 2.475 3.339 . 0 0 "[ . 1 . 2]" 1
260 1 21 TRP HA 1 24 CYS HB3 . . 4.120 3.703 3.290 4.038 . 0 0 "[ . 1 . 2]" 1
261 1 44 VAL HA 1 48 CYS H . . 4.420 4.465 4.324 4.542 0.122 8 0 "[ . 1 . 2]" 1
262 1 44 VAL HA 1 47 SER H . . 3.530 2.931 2.843 3.029 . 0 0 "[ . 1 . 2]" 1
263 1 44 VAL HA 1 46 GLN H . . 4.590 3.478 3.414 3.640 . 0 0 "[ . 1 . 2]" 1
264 1 27 GLY HA2 1 53 ASP HA . . 4.830 4.212 3.862 4.780 . 0 0 "[ . 1 . 2]" 1
265 1 42 PHE HA 1 44 VAL HA . . 4.870 4.022 4.001 4.044 . 0 0 "[ . 1 . 2]" 1
266 1 34 VAL HA 1 37 GLY H . . 4.270 3.845 3.693 4.126 . 0 0 "[ . 1 . 2]" 1
267 1 11 CYS HB2 1 39 CYS HB3 . . 4.830 3.064 2.524 4.279 . 0 0 "[ . 1 . 2]" 1
268 1 7 THR H 1 11 CYS HB2 . . 4.690 3.625 3.390 3.864 . 0 0 "[ . 1 . 2]" 1
269 1 8 SER H 1 8 SER QB . . 2.610 2.116 2.012 2.227 . 0 0 "[ . 1 . 2]" 1
270 1 11 CYS H 1 11 CYS HB2 . . 3.150 2.352 2.277 2.423 . 0 0 "[ . 1 . 2]" 1
271 1 6 TYR QE 1 11 CYS HB2 . . 3.190 3.151 2.681 3.285 0.095 6 0 "[ . 1 . 2]" 1
272 1 7 THR HA 1 8 SER QB . . 4.330 4.146 4.100 4.200 . 0 0 "[ . 1 . 2]" 1
273 1 23 THR HB 1 24 CYS H . . 2.940 2.755 2.479 2.952 0.012 20 0 "[ . 1 . 2]" 1
274 1 23 THR H 1 23 THR HB . . 3.140 2.064 2.002 2.159 . 0 0 "[ . 1 . 2]" 1
275 1 20 ALA HA 1 23 THR HB . . 3.880 2.298 2.064 2.500 . 0 0 "[ . 1 . 2]" 1
276 1 23 THR HA 1 23 THR HB . . 2.910 2.974 2.933 3.020 0.110 19 0 "[ . 1 . 2]" 1
277 1 12 PRO HD2 1 13 TYR QD . . 4.350 2.469 2.229 2.885 . 0 0 "[ . 1 . 2]" 1
278 1 12 PRO HD2 1 13 TYR H . . 3.920 2.518 2.297 2.662 . 0 0 "[ . 1 . 2]" 1
279 1 12 PRO HD2 1 13 TYR QE . . 4.490 3.817 3.279 4.510 0.020 16 0 "[ . 1 . 2]" 1
280 1 25 SER HB3 1 52 ALA H . . 4.350 3.932 3.629 4.386 0.036 19 0 "[ . 1 . 2]" 1
281 1 25 SER HB3 1 51 MET H . . 4.530 3.367 3.174 4.501 . 0 0 "[ . 1 . 2]" 1
282 1 25 SER HB3 1 51 MET QG . . 4.250 3.534 3.243 4.066 . 0 0 "[ . 1 . 2]" 1
283 1 17 SER H 1 17 SER QB . . 3.170 2.521 2.076 2.799 . 0 0 "[ . 1 . 2]" 1
284 1 17 SER QB 1 18 GLN H . . 4.550 3.431 2.833 3.691 . 0 0 "[ . 1 . 2]" 1
285 1 33 THR HA 1 36 CYS H . . 3.920 3.351 3.118 3.481 . 0 0 "[ . 1 . 2]" 1
286 1 6 TYR H 1 6 TYR HB2 . . 3.210 2.330 2.247 2.438 . 0 0 "[ . 1 . 2]" 1
287 1 31 CYS HB2 1 32 GLY H . . 3.630 3.175 2.826 3.491 . 0 0 "[ . 1 . 2]" 1
288 1 31 CYS H 1 31 CYS HB2 . . 3.850 3.517 3.453 3.614 . 0 0 "[ . 1 . 2]" 1
289 1 26 GLY H 1 31 CYS HB2 . . 4.560 3.833 3.618 4.073 . 0 0 "[ . 1 . 2]" 1
290 1 6 TYR QE 1 17 SER QB . . 4.500 3.691 3.591 3.767 . 0 0 "[ . 1 . 2]" 1
291 1 17 SER HA 1 17 SER QB . . 2.790 2.226 2.180 2.513 . 0 0 "[ . 1 . 2]" 1
292 1 36 CYS QB 1 37 GLY H . . 3.640 2.485 1.897 3.285 . 0 0 "[ . 1 . 2]" 1
293 1 36 CYS H 1 36 CYS QB . . 3.040 2.344 2.050 2.538 . 0 0 "[ . 1 . 2]" 1
294 1 33 THR MG 1 36 CYS QB . . 5.340 3.036 2.370 3.452 . 0 0 "[ . 1 . 2]" 1
295 1 48 CYS HA 1 51 MET H . . 4.320 3.554 3.439 3.745 . 0 0 "[ . 1 . 2]" 1
296 1 21 TRP HH2 1 48 CYS HA . . 3.920 3.434 3.325 3.521 . 0 0 "[ . 1 . 2]" 1
297 1 21 TRP HZ3 1 48 CYS HA . . 4.040 2.444 2.207 2.644 . 0 0 "[ . 1 . 2]" 1
298 1 42 PHE H 1 42 PHE HB2 . . 2.970 1.878 1.877 1.881 . 0 0 "[ . 1 . 2]" 1
299 1 21 TRP H 1 21 TRP HB2 . . 3.170 2.801 2.723 2.901 . 0 0 "[ . 1 . 2]" 1
300 1 21 TRP HB2 1 40 PHE QE . . 3.550 2.539 2.325 2.783 . 0 0 "[ . 1 . 2]" 1
301 1 2 ILE MD 1 21 TRP HB2 . . 3.990 2.401 2.070 2.593 . 0 0 "[ . 1 . 2]" 1
302 1 21 TRP HB3 1 22 ASP H . . 3.200 2.832 2.654 2.900 . 0 0 "[ . 1 . 2]" 1
303 1 21 TRP H 1 21 TRP HB3 . . 3.150 2.204 2.167 2.241 . 0 0 "[ . 1 . 2]" 1
304 1 3 GLU HA 1 6 TYR HB3 . . 3.740 3.324 3.112 3.519 . 0 0 "[ . 1 . 2]" 1
305 1 6 TYR H 1 6 TYR HB3 . . 3.080 2.366 2.258 2.454 . 0 0 "[ . 1 . 2]" 1
306 1 40 PHE H 1 40 PHE HB2 . . 4.030 2.847 2.746 2.899 . 0 0 "[ . 1 . 2]" 1
307 1 43 PRO HA 1 45 SER H . . 3.760 3.774 3.733 3.802 0.042 7 0 "[ . 1 . 2]" 1
308 1 39 CYS H 1 39 CYS HB2 . . 3.390 2.546 2.413 2.681 . 0 0 "[ . 1 . 2]" 1
309 1 42 PHE QD 1 43 PRO HA . . 3.640 2.334 2.256 2.465 . 0 0 "[ . 1 . 2]" 1
310 1 36 CYS HA 1 40 PHE HB2 . . 4.050 3.922 3.703 4.077 0.027 6 0 "[ . 1 . 2]" 1
311 1 40 PHE HB2 1 41 SER H . . 3.670 2.915 2.722 3.077 . 0 0 "[ . 1 . 2]" 1
312 1 42 PHE H 1 42 PHE HB3 . . 3.060 3.085 3.069 3.095 0.035 7 0 "[ . 1 . 2]" 1
313 1 14 LYS HE3 1 15 ASN HB2 . . 2.700 2.673 1.983 2.828 0.128 18 0 "[ . 1 . 2]" 1
314 1 59 ASN H 1 59 ASN HB2 . . 3.400 2.386 2.215 2.655 . 0 0 "[ . 1 . 2]" 1
315 1 43 PRO HD3 1 44 VAL H . . 4.040 3.926 3.904 3.953 . 0 0 "[ . 1 . 2]" 1
316 1 5 PHE HZ 1 43 PRO HD3 . . 5.050 3.453 3.190 3.887 . 0 0 "[ . 1 . 2]" 1
317 1 35 CYS H 1 35 CYS HB3 . . 2.910 2.036 2.029 2.044 . 0 0 "[ . 1 . 2]" 1
318 1 13 TYR HB3 1 14 LYS H . . 4.300 2.881 2.205 3.387 . 0 0 "[ . 1 . 2]" 1
319 1 13 TYR HB3 1 20 ALA H . . 4.470 3.984 3.599 4.404 . 0 0 "[ . 1 . 2]" 1
320 1 13 TYR HB3 1 20 ALA HA . . 4.420 4.401 3.854 4.507 0.087 19 0 "[ . 1 . 2]" 1
321 1 59 ASN HB3 1 60 ALA H . . 3.350 2.423 1.932 2.844 . 0 0 "[ . 1 . 2]" 1
322 1 13 TYR HA 1 14 LYS HE2 . . 4.820 3.410 2.638 4.578 . 0 0 "[ . 1 . 2]" 1
323 1 31 CYS HB3 1 52 ALA MB . . 3.840 3.688 3.362 3.854 0.014 8 0 "[ . 1 . 2]" 1
324 1 11 CYS H 1 11 CYS HB3 . . 3.230 2.612 2.534 2.700 . 0 0 "[ . 1 . 2]" 1
325 1 11 CYS HB3 1 13 TYR H . . 4.100 3.194 2.950 3.641 . 0 0 "[ . 1 . 2]" 1
326 1 11 CYS HB3 1 39 CYS HA . . 3.990 3.709 3.656 3.782 . 0 0 "[ . 1 . 2]" 1
327 1 8 SER HA 1 11 CYS HB3 . . 3.380 2.003 1.981 2.062 . 0 0 "[ . 1 . 2]" 1
328 1 31 CYS HB3 1 32 GLY H . . 4.540 4.309 4.070 4.483 . 0 0 "[ . 1 . 2]" 1
329 1 31 CYS H 1 31 CYS HB3 . . 3.130 2.295 2.157 2.639 . 0 0 "[ . 1 . 2]" 1
330 1 6 TYR QE 1 11 CYS HB3 . . 4.340 3.142 2.293 3.638 . 0 0 "[ . 1 . 2]" 1
331 1 26 GLY H 1 31 CYS HB3 . . 4.570 3.607 3.057 3.907 . 0 0 "[ . 1 . 2]" 1
332 1 5 PHE HB2 1 41 SER H . . 4.690 3.859 3.452 4.112 . 0 0 "[ . 1 . 2]" 1
333 1 30 ASN H 1 30 ASN HB2 . . 3.790 3.617 3.560 3.706 . 0 0 "[ . 1 . 2]" 1
334 1 5 PHE H 1 5 PHE HB2 . . 3.370 2.320 2.253 2.441 . 0 0 "[ . 1 . 2]" 1
335 1 5 PHE HB2 1 6 TYR H . . 4.070 3.906 3.839 3.970 . 0 0 "[ . 1 . 2]" 1
336 1 13 TYR HB2 1 20 ALA MB . . 3.740 2.121 1.957 2.331 . 0 0 "[ . 1 . 2]" 1
337 1 54 SER HB3 1 55 ASN HB2 . . 3.800 3.118 3.042 3.452 . 0 0 "[ . 1 . 2]" 1
338 1 55 ASN H 1 55 ASN HB2 . . 2.840 2.402 2.189 2.539 . 0 0 "[ . 1 . 2]" 1
339 1 13 TYR HA 1 14 LYS HE3 . . 4.730 4.043 3.832 4.731 0.001 16 0 "[ . 1 . 2]" 1
340 1 52 ALA MB 1 53 ASP QB . . 5.170 4.049 3.929 4.633 . 0 0 "[ . 1 . 2]" 1
341 1 15 ASN HB3 1 19 LEU HB3 . . 4.250 3.702 2.736 4.298 0.048 12 0 "[ . 1 . 2]" 1
342 1 53 ASP QB 1 54 SER H . . 3.220 2.778 2.219 3.244 0.024 19 0 "[ . 1 . 2]" 1
343 1 52 ALA H 1 53 ASP QB . . 5.130 5.108 4.997 5.250 0.120 17 0 "[ . 1 . 2]" 1
344 1 55 ASN HB2 1 56 ASP H . . 3.910 3.899 3.790 3.964 0.054 10 0 "[ . 1 . 2]" 1
345 1 6 TYR QD 1 39 CYS HB3 . . 4.250 3.174 2.683 4.283 0.033 20 0 "[ . 1 . 2]" 1
346 1 6 TYR QE 1 39 CYS HB3 . . 4.200 2.762 2.004 4.331 0.131 20 0 "[ . 1 . 2]" 1
347 1 16 ASP HB2 1 19 LEU QD . . 4.280 4.135 3.635 4.408 0.128 5 0 "[ . 1 . 2]" 1
348 1 16 ASP H 1 16 ASP HB2 . . 3.970 3.055 2.663 3.307 . 0 0 "[ . 1 . 2]" 1
349 1 16 ASP HB2 1 19 LEU H . . 4.300 3.802 3.104 4.310 0.010 11 0 "[ . 1 . 2]" 1
350 1 22 ASP H 1 22 ASP HB2 . . 3.130 2.217 2.010 2.717 . 0 0 "[ . 1 . 2]" 1
351 1 24 CYS H 1 24 CYS HB2 . . 3.280 3.163 3.022 3.412 0.132 14 0 "[ . 1 . 2]" 1
352 1 48 CYS H 1 48 CYS QB . . 3.100 2.113 2.084 2.146 . 0 0 "[ . 1 . 2]" 1
353 1 22 ASP HB2 1 23 THR H . . 3.690 3.786 3.369 4.381 0.691 4 5 "[ +. 1 * *- *2]" 1
354 1 48 CYS QB 1 49 ALA H . . 3.890 2.498 2.336 2.770 . 0 0 "[ . 1 . 2]" 1
355 1 24 CYS HB2 1 25 SER H . . 3.940 3.855 3.763 3.981 0.041 17 0 "[ . 1 . 2]" 1
356 1 21 TRP HZ3 1 48 CYS QB . . 3.370 3.001 2.860 3.084 . 0 0 "[ . 1 . 2]" 1
357 1 21 TRP HE3 1 48 CYS QB . . 3.770 3.396 3.126 3.579 . 0 0 "[ . 1 . 2]" 1
358 1 19 LEU HA 1 22 ASP HB2 . . 3.860 2.835 2.264 3.818 . 0 0 "[ . 1 . 2]" 1
359 1 24 CYS HB2 1 35 CYS HB2 . . 2.740 2.501 2.248 2.758 0.018 19 0 "[ . 1 . 2]" 1
360 1 40 PHE HB3 1 41 SER H . . 4.480 2.423 2.312 2.530 . 0 0 "[ . 1 . 2]" 1
361 1 21 TRP HH2 1 51 MET QG . . 4.470 4.274 4.073 4.330 . 0 0 "[ . 1 . 2]" 1
362 1 40 PHE HB3 1 45 SER QB . . 5.000 5.157 5.098 5.196 0.196 16 0 "[ . 1 . 2]" 1
363 1 34 VAL MG1 1 38 GLN QB . . 4.110 2.833 2.556 3.255 . 0 0 "[ . 1 . 2]" 1
364 1 38 GLN H 1 38 GLN QB . . 3.200 2.490 2.433 2.531 . 0 0 "[ . 1 . 2]" 1
365 1 12 PRO HD3 1 38 GLN QB . . 4.560 4.297 4.041 4.411 . 0 0 "[ . 1 . 2]" 1
366 1 51 MET H 1 51 MET QG . . 4.670 3.993 3.919 4.054 . 0 0 "[ . 1 . 2]" 1
367 1 55 ASN H 1 55 ASN HB3 . . 3.340 2.970 2.918 3.036 . 0 0 "[ . 1 . 2]" 1
368 1 4 ASP H 1 4 ASP HB2 . . 3.180 2.268 2.020 2.459 . 0 0 "[ . 1 . 2]" 1
369 1 4 ASP HB2 1 5 PHE QE . . 3.960 4.214 3.927 4.600 0.640 11 8 "[ * -* * 1+ . * **]" 1
370 1 4 ASP HB2 1 5 PHE QD . . 3.690 2.971 2.628 3.448 . 0 0 "[ . 1 . 2]" 1
371 1 17 SER HA 1 21 TRP H . . 4.340 4.191 3.998 4.384 0.044 10 0 "[ . 1 . 2]" 1
372 1 30 ASN H 1 30 ASN HB3 . . 3.640 3.176 2.701 3.549 . 0 0 "[ . 1 . 2]" 1
373 1 16 ASP H 1 16 ASP HB3 . . 4.180 3.463 3.046 4.012 . 0 0 "[ . 1 . 2]" 1
374 1 30 ASN HB3 1 31 CYS H . . 4.700 4.707 4.589 4.743 0.043 9 0 "[ . 1 . 2]" 1
375 1 34 VAL MG1 1 38 GLN QG . . 4.800 3.187 2.771 4.039 . 0 0 "[ . 1 . 2]" 1
376 1 12 PRO HD3 1 38 GLN QG . . 4.440 3.377 2.668 4.046 . 0 0 "[ . 1 . 2]" 1
377 1 3 GLU H 1 3 GLU HG2 . . 4.220 3.111 1.946 4.546 0.326 7 0 "[ . 1 . 2]" 1
378 1 3 GLU HG2 1 4 ASP H . . 4.600 3.665 2.023 4.632 0.032 6 0 "[ . 1 . 2]" 1
379 1 25 SER H 1 25 SER HB2 . . 3.620 3.358 3.256 3.573 . 0 0 "[ . 1 . 2]" 1
380 1 21 TRP HZ2 1 25 SER HB2 . . 4.890 3.168 2.972 3.473 . 0 0 "[ . 1 . 2]" 1
381 1 21 TRP HH2 1 25 SER HB2 . . 4.140 4.037 3.768 4.213 0.073 14 0 "[ . 1 . 2]" 1
382 1 3 GLU HA 1 3 GLU HG2 . . 4.240 3.584 2.324 4.137 . 0 0 "[ . 1 . 2]" 1
383 1 4 ASP HB3 1 5 PHE H . . 4.360 4.007 3.561 4.291 . 0 0 "[ . 1 . 2]" 1
384 1 4 ASP H 1 4 ASP HB3 . . 3.880 3.411 3.182 3.556 . 0 0 "[ . 1 . 2]" 1
385 1 4 ASP HB3 1 5 PHE QE . . 4.580 4.181 3.572 4.587 0.007 12 0 "[ . 1 . 2]" 1
386 1 9 GLU H 1 9 GLU QG . . 3.620 3.625 3.583 3.646 0.026 18 0 "[ . 1 . 2]" 1
387 1 9 GLU HB3 1 9 GLU QG . . 2.560 2.527 2.372 2.558 . 0 0 "[ . 1 . 2]" 1
388 1 46 GLN QB 1 47 SER H . . 3.460 2.979 2.847 3.194 . 0 0 "[ . 1 . 2]" 1
389 1 42 PHE QE 1 46 GLN QB . . 3.800 2.427 2.181 2.553 . 0 0 "[ . 1 . 2]" 1
390 1 42 PHE QD 1 46 GLN QB . . 3.940 3.391 3.317 3.497 . 0 0 "[ . 1 . 2]" 1
391 1 46 GLN H 1 46 GLN QB . . 2.940 2.204 2.115 2.290 . 0 0 "[ . 1 . 2]" 1
392 1 43 PRO HA 1 46 GLN QB . . 4.100 3.354 3.243 3.527 . 0 0 "[ . 1 . 2]" 1
393 1 46 GLN QB 1 46 GLN HG2 . . 2.620 2.419 2.181 2.571 . 0 0 "[ . 1 . 2]" 1
394 1 3 GLU QB 1 4 ASP H . . 3.960 3.373 2.856 3.671 . 0 0 "[ . 1 . 2]" 1
395 1 51 MET H 1 51 MET QB . . 2.950 2.220 2.187 2.230 . 0 0 "[ . 1 . 2]" 1
396 1 2 ILE MG 1 44 VAL HB . . 5.080 5.074 4.923 5.112 0.032 12 0 "[ . 1 . 2]" 1
397 1 44 VAL HB 1 45 SER H . . 3.440 2.789 2.744 2.832 . 0 0 "[ . 1 . 2]" 1
398 1 44 VAL H 1 44 VAL HB . . 3.120 2.713 2.689 2.732 . 0 0 "[ . 1 . 2]" 1
399 1 40 PHE HB2 1 44 VAL HB . . 3.640 3.171 2.991 3.328 . 0 0 "[ . 1 . 2]" 1
400 1 5 PHE HB2 1 44 VAL HB . . 3.870 3.758 3.502 3.902 0.032 8 0 "[ . 1 . 2]" 1
401 1 18 GLN H 1 18 GLN QB . . 2.800 2.234 2.044 2.447 . 0 0 "[ . 1 . 2]" 1
402 1 18 GLN QB 1 19 LEU H . . 3.150 3.043 2.836 3.172 0.022 14 0 "[ . 1 . 2]" 1
403 1 7 THR HB 1 9 GLU HB2 . . 3.730 3.721 3.644 3.771 0.041 15 0 "[ . 1 . 2]" 1
404 1 9 GLU H 1 9 GLU HB2 . . 3.000 2.093 2.072 2.115 . 0 0 "[ . 1 . 2]" 1
405 1 9 GLU HA 1 9 GLU HB2 . . 2.740 2.795 2.772 2.813 0.073 14 0 "[ . 1 . 2]" 1
406 1 9 GLU HB2 1 10 THR H . . 3.960 3.292 3.174 3.392 . 0 0 "[ . 1 . 2]" 1
407 1 9 GLU HB2 1 10 THR MG . . 4.550 4.106 3.965 4.527 . 0 0 "[ . 1 . 2]" 1
408 1 9 GLU HB3 1 10 THR MG . . 4.580 3.438 3.294 3.956 . 0 0 "[ . 1 . 2]" 1
409 1 9 GLU H 1 9 GLU HB3 . . 3.280 3.050 3.018 3.081 . 0 0 "[ . 1 . 2]" 1
410 1 9 GLU HB3 1 10 THR H . . 3.920 2.693 2.445 2.910 . 0 0 "[ . 1 . 2]" 1
411 1 20 ALA MB 1 21 TRP H . . 3.440 2.836 2.679 3.026 . 0 0 "[ . 1 . 2]" 1
412 1 20 ALA H 1 20 ALA MB . . 3.040 2.041 1.943 2.162 . 0 0 "[ . 1 . 2]" 1
413 1 20 ALA MB 1 40 PHE QE . . 3.740 3.332 3.259 3.482 . 0 0 "[ . 1 . 2]" 1
414 1 6 TYR QD 1 20 ALA MB . . 4.220 4.129 3.948 4.288 0.068 2 0 "[ . 1 . 2]" 1
415 1 13 TYR QD 1 20 ALA MB . . 3.830 2.014 1.778 2.360 . 0 0 "[ . 1 . 2]" 1
416 1 6 TYR QE 1 20 ALA MB . . 3.290 2.590 2.248 3.159 . 0 0 "[ . 1 . 2]" 1
417 1 13 TYR HB3 1 20 ALA MB . . 4.020 3.329 3.036 3.709 . 0 0 "[ . 1 . 2]" 1
418 1 20 ALA MB 1 39 CYS HB3 . . 3.720 2.804 2.533 3.300 . 0 0 "[ . 1 . 2]" 1
419 1 17 SER HA 1 20 ALA MB . . 3.310 3.352 3.311 3.394 0.084 16 0 "[ . 1 . 2]" 1
420 1 19 LEU QD 1 20 ALA MB . . 5.500 3.488 2.381 4.006 . 0 0 "[ . 1 . 2]" 1
421 1 34 VAL H 1 34 VAL HB . . 2.890 2.319 2.218 2.407 . 0 0 "[ . 1 . 2]" 1
422 1 34 VAL HB 1 35 CYS H . . 3.030 2.780 2.424 2.940 . 0 0 "[ . 1 . 2]" 1
423 1 43 PRO HB2 1 46 GLN QB . . 4.500 3.781 3.677 3.859 . 0 0 "[ . 1 . 2]" 1
424 1 14 LYS H 1 14 LYS QB . . 3.210 3.138 2.982 3.321 0.111 16 0 "[ . 1 . 2]" 1
425 1 14 LYS QB 1 14 LYS QD . . 2.750 2.225 2.078 2.281 . 0 0 "[ . 1 . 2]" 1
426 1 12 PRO HG3 1 13 TYR H . . 5.060 4.567 4.286 4.716 . 0 0 "[ . 1 . 2]" 1
427 1 12 PRO HG3 1 13 TYR QE . . 4.330 3.977 3.499 4.592 0.262 14 0 "[ . 1 . 2]" 1
428 1 12 PRO HG3 1 13 TYR QD . . 4.790 4.281 4.032 4.513 . 0 0 "[ . 1 . 2]" 1
429 1 43 PRO HG2 1 44 VAL MG2 . . 5.290 3.655 3.619 3.696 . 0 0 "[ . 1 . 2]" 1
430 1 32 GLY H 1 52 ALA MB . . 3.980 2.496 2.044 2.774 . 0 0 "[ . 1 . 2]" 1
431 1 52 ALA H 1 52 ALA MB . . 3.150 2.095 2.025 2.225 . 0 0 "[ . 1 . 2]" 1
432 1 51 MET QB 1 52 ALA MB . . 4.910 4.411 4.237 4.518 . 0 0 "[ . 1 . 2]" 1
433 1 19 LEU H 1 19 LEU HB2 . . 2.940 2.658 2.498 2.786 . 0 0 "[ . 1 . 2]" 1
434 1 16 ASP HB3 1 19 LEU HB2 . . 3.890 3.077 2.609 3.709 . 0 0 "[ . 1 . 2]" 1
435 1 33 THR H 1 49 ALA MB . . 5.230 3.996 3.734 4.273 . 0 0 "[ . 1 . 2]" 1
436 1 49 ALA MB 1 50 GLY H . . 3.790 3.142 2.988 3.362 . 0 0 "[ . 1 . 2]" 1
437 1 19 LEU HB3 1 20 ALA H . . 3.620 2.417 2.212 2.568 . 0 0 "[ . 1 . 2]" 1
438 1 49 ALA H 1 49 ALA MB . . 2.980 2.010 1.946 2.179 . 0 0 "[ . 1 . 2]" 1
439 1 49 ALA MB 1 50 GLY HA3 . . 5.260 4.488 4.430 4.530 . 0 0 "[ . 1 . 2]" 1
440 1 19 LEU H 1 19 LEU HB3 . . 3.000 2.267 2.147 2.420 . 0 0 "[ . 1 . 2]" 1
441 1 16 ASP HB3 1 19 LEU HB3 . . 4.550 3.223 2.531 3.857 . 0 0 "[ . 1 . 2]" 1
442 1 60 ALA H 1 60 ALA MB . . 3.150 2.589 1.993 2.890 . 0 0 "[ . 1 . 2]" 1
443 1 59 ASN HB3 1 60 ALA MB . . 5.090 3.709 2.953 4.791 . 0 0 "[ . 1 . 2]" 1
444 1 14 LYS H 1 14 LYS QG . . 4.040 2.651 1.929 3.356 . 0 0 "[ . 1 . 2]" 1
445 1 33 THR H 1 33 THR MG . . 4.060 3.719 3.690 3.724 . 0 0 "[ . 1 . 2]" 1
446 1 33 THR MG 1 34 VAL H . . 4.320 4.213 4.169 4.275 . 0 0 "[ . 1 . 2]" 1
447 1 33 THR MG 1 37 GLY H . . 5.070 4.868 4.443 5.081 0.011 20 0 "[ . 1 . 2]" 1
448 1 43 PRO HG3 1 44 VAL H . . 5.300 4.903 4.872 4.939 . 0 0 "[ . 1 . 2]" 1
449 1 2 ILE HG12 1 3 GLU H . . 3.680 2.303 2.178 2.463 . 0 0 "[ . 1 . 2]" 1
450 1 2 ILE HG12 1 17 SER QB . . 4.860 3.316 3.031 3.598 . 0 0 "[ . 1 . 2]" 1
451 1 27 GLY H 1 28 THR MG . . 4.860 4.532 3.684 4.817 . 0 0 "[ . 1 . 2]" 1
452 1 42 PHE QD 1 43 PRO HB3 . . 3.430 2.811 2.734 2.951 . 0 0 "[ . 1 . 2]" 1
453 1 7 THR HB 1 10 THR MG . . 4.850 2.501 2.224 2.729 . 0 0 "[ . 1 . 2]" 1
454 1 9 GLU H 1 10 THR MG . . 5.100 3.698 3.599 3.941 . 0 0 "[ . 1 . 2]" 1
455 1 10 THR MG 1 11 CYS H . . 4.360 2.180 2.091 2.247 . 0 0 "[ . 1 . 2]" 1
456 1 10 THR H 1 10 THR MG . . 3.750 1.930 1.864 2.219 . 0 0 "[ . 1 . 2]" 1
457 1 19 LEU HG 1 20 ALA H . . 4.360 3.550 2.925 4.374 0.014 10 0 "[ . 1 . 2]" 1
458 1 13 TYR HB2 1 19 LEU HG . . 4.740 4.414 3.485 4.851 0.111 18 0 "[ . 1 . 2]" 1
459 1 34 VAL H 1 34 VAL MG2 . . 3.180 2.359 2.171 2.596 . 0 0 "[ . 1 . 2]" 1
460 1 34 VAL MG2 1 35 CYS H . . 4.450 3.965 3.772 4.117 . 0 0 "[ . 1 . 2]" 1
461 1 13 TYR QD 1 19 LEU QD . . 3.700 2.274 1.945 3.296 . 0 0 "[ . 1 . 2]" 1
462 1 13 TYR HB3 1 19 LEU QD . . 3.930 2.023 1.777 2.271 . 0 0 "[ . 1 . 2]" 1
463 1 14 LYS HE2 1 19 LEU QD . . 5.470 4.363 3.382 5.279 . 0 0 "[ . 1 . 2]" 1
464 1 13 TYR HB2 1 19 LEU QD . . 4.300 3.153 2.303 3.716 . 0 0 "[ . 1 . 2]" 1
465 1 16 ASP HB3 1 19 LEU QD . . 4.720 4.127 3.805 4.493 . 0 0 "[ . 1 . 2]" 1
466 1 7 THR MG 1 41 SER QB . . 3.920 3.473 3.030 3.733 . 0 0 "[ . 1 . 2]" 1
467 1 7 THR MG 1 41 SER H . . 3.970 4.036 3.990 4.082 0.112 14 0 "[ . 1 . 2]" 1
468 1 23 THR MG 1 24 CYS H . . 4.160 2.317 1.916 2.646 . 0 0 "[ . 1 . 2]" 1
469 1 7 THR H 1 7 THR MG . . 3.970 2.335 1.999 2.513 . 0 0 "[ . 1 . 2]" 1
470 1 23 THR H 1 23 THR MG . . 4.540 3.423 3.305 3.556 . 0 0 "[ . 1 . 2]" 1
471 1 7 THR MG 1 8 SER H . . 4.820 4.420 4.363 4.458 . 0 0 "[ . 1 . 2]" 1
472 1 7 THR MG 1 11 CYS H . . 4.940 5.006 4.972 5.045 0.105 16 0 "[ . 1 . 2]" 1
473 1 23 THR MG 1 31 CYS H . . 4.830 4.719 4.428 4.849 0.019 14 0 "[ . 1 . 2]" 1
474 1 13 TYR QE 1 23 THR MG . . 3.540 2.316 1.960 2.630 . 0 0 "[ . 1 . 2]" 1
475 1 34 VAL H 1 34 VAL MG1 . . 4.420 3.692 3.639 3.717 . 0 0 "[ . 1 . 2]" 1
476 1 34 VAL MG1 1 35 CYS H . . 3.950 3.524 3.340 3.708 . 0 0 "[ . 1 . 2]" 1
477 1 2 ILE HG13 1 3 GLU H . . 4.480 2.999 2.564 3.289 . 0 0 "[ . 1 . 2]" 1
478 1 19 LEU QD 1 22 ASP HB3 . . 4.950 3.629 2.887 4.224 . 0 0 "[ . 1 . 2]" 1
479 1 44 VAL MG1 1 47 SER H . . 4.620 3.849 3.786 3.951 . 0 0 "[ . 1 . 2]" 1
480 1 44 VAL MG1 1 45 SER H . . 4.440 3.995 3.948 4.033 . 0 0 "[ . 1 . 2]" 1
481 1 5 PHE QD 1 44 VAL MG1 . . 4.840 4.003 3.828 4.233 . 0 0 "[ . 1 . 2]" 1
482 1 21 TRP HZ3 1 44 VAL MG1 . . 3.310 3.235 3.114 3.332 0.022 1 0 "[ . 1 . 2]" 1
483 1 44 VAL MG1 1 45 SER HA . . 4.980 4.212 4.150 4.259 . 0 0 "[ . 1 . 2]" 1
484 1 5 PHE HB2 1 44 VAL MG1 . . 4.230 2.934 2.700 3.171 . 0 0 "[ . 1 . 2]" 1
485 1 44 VAL MG1 1 48 CYS QB . . 4.260 4.081 3.820 4.231 . 0 0 "[ . 1 . 2]" 1
486 1 2 ILE HB 1 44 VAL MG1 . . 4.660 2.115 1.942 2.329 . 0 0 "[ . 1 . 2]" 1
487 1 12 PRO HB2 1 13 TYR QD . . 4.280 4.013 3.745 4.186 . 0 0 "[ . 1 . 2]" 1
488 1 12 PRO HB2 1 13 TYR H . . 4.000 3.853 3.566 3.993 . 0 0 "[ . 1 . 2]" 1
489 1 12 PRO HB2 1 13 TYR QE . . 4.250 4.026 3.667 4.260 0.010 2 0 "[ . 1 . 2]" 1
490 1 2 ILE MG 1 3 GLU H . . 4.320 3.498 3.412 3.547 . 0 0 "[ . 1 . 2]" 1
491 1 2 ILE MG 1 21 TRP HZ3 . . 5.000 4.189 3.935 4.426 . 0 0 "[ . 1 . 2]" 1
492 1 2 ILE MG 1 3 GLU HA . . 5.200 5.204 5.170 5.266 0.066 7 0 "[ . 1 . 2]" 1
493 1 2 ILE MG 1 17 SER QB . . 5.400 4.761 4.557 5.111 . 0 0 "[ . 1 . 2]" 1
494 1 2 ILE MG 1 3 GLU QB . . 5.220 4.954 4.801 5.042 . 0 0 "[ . 1 . 2]" 1
495 1 44 VAL MG2 1 45 SER H . . 4.750 3.531 3.504 3.561 . 0 0 "[ . 1 . 2]" 1
496 1 5 PHE H 1 44 VAL MG2 . . 5.160 4.252 4.090 4.436 . 0 0 "[ . 1 . 2]" 1
497 1 44 VAL H 1 44 VAL MG2 . . 3.390 1.880 1.854 1.892 . 0 0 "[ . 1 . 2]" 1
498 1 5 PHE QE 1 44 VAL MG2 . . 4.200 3.260 3.131 3.500 . 0 0 "[ . 1 . 2]" 1
499 1 5 PHE QD 1 44 VAL MG2 . . 3.550 2.484 2.346 2.713 . 0 0 "[ . 1 . 2]" 1
500 1 5 PHE HZ 1 44 VAL MG2 . . 5.340 4.033 3.868 4.305 . 0 0 "[ . 1 . 2]" 1
501 1 2 ILE MD 1 21 TRP H . . 4.800 4.053 3.883 4.292 . 0 0 "[ . 1 . 2]" 1
502 1 2 ILE MD 1 3 GLU H . . 5.230 3.994 3.856 4.142 . 0 0 "[ . 1 . 2]" 1
503 1 2 ILE MD 1 40 PHE QE . . 4.790 2.330 2.025 2.956 . 0 0 "[ . 1 . 2]" 1
504 1 2 ILE MD 1 21 TRP HH2 . . 5.130 5.095 4.906 5.151 0.021 20 0 "[ . 1 . 2]" 1
505 1 2 ILE HA 1 2 ILE MD . . 4.660 4.091 4.057 4.136 . 0 0 "[ . 1 . 2]" 1
506 1 2 ILE MD 1 17 SER QB . . 4.670 2.771 2.398 3.228 . 0 0 "[ . 1 . 2]" 1
507 1 2 ILE MD 1 21 TRP HB3 . . 4.340 2.765 2.515 3.024 . 0 0 "[ . 1 . 2]" 1
508 1 2 ILE MD 1 17 SER HA . . 5.230 4.312 4.024 4.532 . 0 0 "[ . 1 . 2]" 1
509 1 6 TYR QD 1 40 PHE QE . . 4.520 3.737 3.089 4.282 . 0 0 "[ . 1 . 2]" 1
510 1 17 SER QB 1 40 PHE QE . . 4.470 2.572 1.981 3.557 . 0 0 "[ . 1 . 2]" 1
511 1 17 SER HA 1 40 PHE QE . . 4.420 3.382 3.108 3.631 . 0 0 "[ . 1 . 2]" 1
512 1 6 TYR QD 1 40 PHE QD . . 4.280 3.586 2.992 4.162 . 0 0 "[ . 1 . 2]" 1
513 1 40 PHE HA 1 40 PHE QD . . 3.620 3.150 2.978 3.290 . 0 0 "[ . 1 . 2]" 1
514 1 36 CYS HA 1 40 PHE QD . . 3.460 3.418 3.205 3.540 0.080 7 0 "[ . 1 . 2]" 1
515 1 40 PHE QD 1 45 SER HA . . 4.170 4.197 4.090 4.249 0.079 15 0 "[ . 1 . 2]" 1
516 1 21 TRP HZ2 1 51 MET QB . . 3.430 2.075 1.897 2.324 . 0 0 "[ . 1 . 2]" 1
517 1 6 TYR QE 1 8 SER HA . . 4.020 3.755 2.823 4.066 0.046 10 0 "[ . 1 . 2]" 1
518 1 21 TRP HZ3 1 25 SER HB3 . . 4.400 3.982 3.428 4.389 . 0 0 "[ . 1 . 2]" 1
519 1 21 TRP HE3 1 48 CYS HA . . 4.140 3.542 3.286 3.639 . 0 0 "[ . 1 . 2]" 1
520 1 6 TYR HA 1 40 PHE QD . . 3.660 3.106 2.820 3.370 . 0 0 "[ . 1 . 2]" 1
521 1 6 TYR HA 1 40 PHE HA . . 3.560 3.111 2.640 3.379 . 0 0 "[ . 1 . 2]" 1
522 1 3 GLU HA 1 6 TYR HA . . 4.370 4.402 4.317 4.436 0.066 6 0 "[ . 1 . 2]" 1
523 1 6 TYR HA 1 17 SER QB . . 3.910 3.603 3.427 3.840 . 0 0 "[ . 1 . 2]" 1
524 1 41 SER HA 1 42 PHE HA . . 4.250 4.298 4.297 4.299 0.049 18 0 "[ . 1 . 2]" 1
525 1 55 ASN HA 1 59 ASN HB2 . . 4.520 4.017 3.291 4.514 . 0 0 "[ . 1 . 2]" 1
526 1 24 CYS HB3 1 31 CYS HA . . 4.470 3.894 3.497 4.335 . 0 0 "[ . 1 . 2]" 1
527 1 28 THR HA 1 57 CYS HA . . 4.240 3.601 2.857 4.256 0.016 3 0 "[ . 1 . 2]" 1
528 1 42 PHE HA 1 45 SER QB . . 2.570 2.472 2.424 2.542 . 0 0 "[ . 1 . 2]" 1
529 1 53 ASP HA 1 54 SER HA . . 4.260 4.384 4.361 4.445 0.185 10 0 "[ . 1 . 2]" 1
530 1 24 CYS HA 1 31 CYS HA . . 2.840 2.138 2.004 2.300 . 0 0 "[ . 1 . 2]" 1
531 1 55 ASN HB3 1 56 ASP HA . . 4.150 3.968 3.911 4.035 . 0 0 "[ . 1 . 2]" 1
532 1 41 SER HA 1 41 SER QB . . 2.670 2.349 2.175 2.537 . 0 0 "[ . 1 . 2]" 1
533 1 28 THR HA 1 28 THR HB . . 2.730 2.496 2.466 2.537 . 0 0 "[ . 1 . 2]" 1
534 1 21 TRP HA 1 40 PHE QE . . 3.810 2.831 2.590 2.967 . 0 0 "[ . 1 . 2]" 1
535 1 19 LEU QD 1 20 ALA HA . . 4.630 3.447 2.080 4.153 . 0 0 "[ . 1 . 2]" 1
536 1 21 TRP HH2 1 47 SER QB . . 3.700 2.034 1.823 2.573 . 0 0 "[ . 1 . 2]" 1
537 1 47 SER HA 1 47 SER QB . . 2.430 2.325 2.194 2.510 0.080 14 0 "[ . 1 . 2]" 1
538 1 57 CYS HA 1 58 PRO HD2 . . 3.160 2.841 2.633 3.077 . 0 0 "[ . 1 . 2]" 1
539 1 47 SER HA 1 50 GLY HA3 . . 2.860 2.934 2.856 3.020 0.160 19 0 "[ . 1 . 2]" 1
540 1 54 SER HA 1 54 SER HB2 . . 2.850 2.935 2.912 2.961 0.111 6 0 "[ . 1 . 2]" 1
541 1 44 VAL HA 1 47 SER QB . . 3.440 3.172 2.540 3.474 0.034 7 0 "[ . 1 . 2]" 1
542 1 2 ILE HA 1 44 VAL MG2 . . 4.180 2.699 2.360 2.926 . 0 0 "[ . 1 . 2]" 1
543 1 11 CYS HA 1 12 PRO HD3 . . 3.150 1.945 1.944 1.947 . 0 0 "[ . 1 . 2]" 1
544 1 12 PRO HD3 1 20 ALA MB . . 4.410 4.541 4.486 4.592 0.182 9 0 "[ . 1 . 2]" 1
545 1 5 PHE HB3 1 40 PHE QD . . 4.570 4.292 4.141 4.456 . 0 0 "[ . 1 . 2]" 1
546 1 36 CYS QB 1 45 SER HA . . 3.310 2.755 2.644 2.842 . 0 0 "[ . 1 . 2]" 1
547 1 34 VAL HA 1 38 GLN QB . . 4.300 4.368 4.153 4.510 0.210 17 0 "[ . 1 . 2]" 1
548 1 6 TYR QD 1 8 SER QB . . 4.480 3.993 3.598 4.440 . 0 0 "[ . 1 . 2]" 1
549 1 11 CYS HB2 1 39 CYS HA . . 3.090 1.967 1.918 2.032 . 0 0 "[ . 1 . 2]" 1
550 1 21 TRP HZ2 1 25 SER HB3 . . 4.560 4.038 3.935 4.290 . 0 0 "[ . 1 . 2]" 1
551 1 25 SER HA 1 25 SER HB3 . . 3.010 2.276 2.255 2.510 . 0 0 "[ . 1 . 2]" 1
552 1 28 THR HA 1 58 PRO HD3 . . 3.810 2.628 1.994 3.789 . 0 0 "[ . 1 . 2]" 1
553 1 57 CYS HA 1 58 PRO HD3 . . 3.310 2.096 1.978 2.264 . 0 0 "[ . 1 . 2]" 1
554 1 24 CYS HB3 1 35 CYS HB2 . . 3.260 2.750 2.498 3.150 . 0 0 "[ . 1 . 2]" 1
555 1 25 SER HB3 1 48 CYS HA . . 3.140 2.454 2.240 2.768 . 0 0 "[ . 1 . 2]" 1
556 1 6 TYR HB2 1 40 PHE QD . . 4.480 4.138 3.896 4.483 0.003 18 0 "[ . 1 . 2]" 1
557 1 5 PHE QE 1 43 PRO HD2 . . 4.670 3.477 3.212 3.780 . 0 0 "[ . 1 . 2]" 1
558 1 3 GLU HA 1 6 TYR HB2 . . 3.540 2.067 1.999 2.156 . 0 0 "[ . 1 . 2]" 1
559 1 3 GLU QB 1 17 SER QB . . 3.820 3.252 2.696 3.476 . 0 0 "[ . 1 . 2]" 1
560 1 31 CYS HA 1 31 CYS HB2 . . 2.950 2.299 2.266 2.387 . 0 0 "[ . 1 . 2]" 1
561 1 25 SER HB2 1 48 CYS HA . . 3.980 3.771 3.573 3.968 . 0 0 "[ . 1 . 2]" 1
562 1 21 TRP HB2 1 21 TRP HE3 . . 3.540 2.432 2.369 2.508 . 0 0 "[ . 1 . 2]" 1
563 1 42 PHE HA 1 42 PHE HB2 . . 3.000 2.868 2.859 2.872 . 0 0 "[ . 1 . 2]" 1
564 1 21 TRP HB3 1 21 TRP HD1 . . 3.240 2.798 2.730 2.880 . 0 0 "[ . 1 . 2]" 1
565 1 18 GLN HA 1 21 TRP HB3 . . 3.580 2.032 1.962 2.201 . 0 0 "[ . 1 . 2]" 1
566 1 40 PHE HB2 1 45 SER HA . . 4.080 3.108 3.036 3.207 . 0 0 "[ . 1 . 2]" 1
567 1 42 PHE HA 1 42 PHE HB3 . . 3.030 2.960 2.956 2.967 . 0 0 "[ . 1 . 2]" 1
568 1 15 ASN HA 1 15 ASN HB2 . . 3.040 2.815 2.622 3.033 . 0 0 "[ . 1 . 2]" 1
569 1 36 CYS QB 1 45 SER QB . . 4.420 2.711 2.597 2.974 . 0 0 "[ . 1 . 2]" 1
570 1 59 ASN HB2 1 60 ALA MB . . 4.740 4.316 3.552 5.186 0.446 8 0 "[ . 1 . 2]" 1
571 1 56 ASP HA 1 56 ASP HB2 . . 2.760 2.930 2.649 3.056 0.296 18 0 "[ . 1 . 2]" 1
572 1 13 TYR HB3 1 19 LEU HG . . 4.210 3.452 2.651 3.938 . 0 0 "[ . 1 . 2]" 1
573 1 59 ASN HA 1 59 ASN HB3 . . 2.860 2.602 2.432 2.956 0.096 8 0 "[ . 1 . 2]" 1
574 1 5 PHE HB2 1 40 PHE QD . . 4.300 4.336 4.299 4.363 0.063 1 0 "[ . 1 . 2]" 1
575 1 30 ASN HA 1 30 ASN HB2 . . 2.710 2.617 2.441 2.714 0.004 11 0 "[ . 1 . 2]" 1
576 1 13 TYR HB2 1 20 ALA HA . . 4.280 3.733 3.275 4.040 . 0 0 "[ . 1 . 2]" 1
577 1 2 ILE HA 1 5 PHE HB2 . . 4.640 2.615 2.494 2.883 . 0 0 "[ . 1 . 2]" 1
578 1 23 THR MG 1 30 ASN HB2 . . 4.290 4.278 4.111 4.545 0.255 7 0 "[ . 1 . 2]" 1
579 1 15 ASN HB3 1 19 LEU HB2 . . 4.380 3.593 2.984 3.962 . 0 0 "[ . 1 . 2]" 1
580 1 53 ASP HA 1 53 ASP QB . . 2.540 2.520 2.191 2.574 0.034 17 0 "[ . 1 . 2]" 1
581 1 54 SER HB2 1 55 ASN HB2 . . 4.370 4.383 4.346 4.404 0.034 18 0 "[ . 1 . 2]" 1
582 1 27 GLY HA2 1 53 ASP QB . . 3.810 2.593 1.968 2.990 . 0 0 "[ . 1 . 2]" 1
583 1 39 CYS HB3 1 40 PHE QD . . 4.790 3.863 2.925 4.265 . 0 0 "[ . 1 . 2]" 1
584 1 16 ASP HB2 1 19 LEU HB3 . . 3.960 3.827 2.747 4.561 0.601 11 2 "[ . -1+ . 2]" 1
585 1 21 TRP HZ2 1 51 MET QG . . 4.070 2.454 2.170 2.932 . 0 0 "[ . 1 . 2]" 1
586 1 11 CYS HA 1 38 GLN QB . . 4.330 4.355 4.131 4.455 0.125 19 0 "[ . 1 . 2]" 1
587 1 35 CYS HA 1 38 GLN QB . . 3.920 1.930 1.863 2.043 . 0 0 "[ . 1 . 2]" 1
588 1 30 ASN HA 1 30 ASN HB3 . . 2.430 2.395 2.327 2.549 0.119 5 0 "[ . 1 . 2]" 1
589 1 23 THR MG 1 30 ASN HB3 . . 4.540 4.110 3.577 4.466 . 0 0 "[ . 1 . 2]" 1
590 1 46 GLN HA 1 46 GLN HG3 . . 3.570 2.822 2.416 3.211 . 0 0 "[ . 1 . 2]" 1
591 1 11 CYS HA 1 38 GLN QG . . 3.950 3.618 3.049 3.973 0.023 20 0 "[ . 1 . 2]" 1
592 1 38 GLN HA 1 38 GLN QG . . 3.420 2.387 2.133 2.706 . 0 0 "[ . 1 . 2]" 1
593 1 3 GLU QB 1 3 GLU HG2 . . 2.750 2.319 2.180 2.552 . 0 0 "[ . 1 . 2]" 1
594 1 25 SER HA 1 25 SER HB2 . . 2.760 2.775 2.429 2.853 0.093 14 0 "[ . 1 . 2]" 1
595 1 18 GLN HA 1 18 GLN HG2 . . 3.910 2.700 2.109 3.485 . 0 0 "[ . 1 . 2]" 1
596 1 3 GLU HA 1 3 GLU HG3 . . 3.860 3.377 2.351 4.230 0.370 4 0 "[ . 1 . 2]" 1
597 1 21 TRP HH2 1 51 MET QB . . 4.400 2.536 2.437 2.670 . 0 0 "[ . 1 . 2]" 1
598 1 25 SER HA 1 51 MET QB . . 3.740 3.394 3.125 3.794 0.054 17 0 "[ . 1 . 2]" 1
599 1 25 SER HB3 1 51 MET QB . . 3.180 2.087 1.966 2.931 . 0 0 "[ . 1 . 2]" 1
600 1 48 CYS HA 1 51 MET QB . . 3.690 3.520 3.377 3.633 . 0 0 "[ . 1 . 2]" 1
601 1 40 PHE QD 1 44 VAL HB . . 4.530 4.502 4.353 4.613 0.083 15 0 "[ . 1 . 2]" 1
602 1 5 PHE QD 1 44 VAL HB . . 4.550 4.092 3.886 4.302 . 0 0 "[ . 1 . 2]" 1
603 1 5 PHE HB3 1 44 VAL HB . . 3.720 3.234 3.068 3.402 . 0 0 "[ . 1 . 2]" 1
604 1 9 GLU HA 1 9 GLU HB3 . . 2.910 2.951 2.938 2.967 0.057 6 0 "[ . 1 . 2]" 1
605 1 20 ALA MB 1 39 CYS HB2 . . 4.480 3.096 2.668 3.331 . 0 0 "[ . 1 . 2]" 1
606 1 2 ILE HB 1 40 PHE QD . . 4.620 3.205 2.941 3.428 . 0 0 "[ . 1 . 2]" 1
607 1 31 CYS HA 1 52 ALA MB . . 4.560 3.181 3.001 3.393 . 0 0 "[ . 1 . 2]" 1
608 1 32 GLY HA2 1 52 ALA MB . . 4.520 3.370 3.016 3.683 . 0 0 "[ . 1 . 2]" 1
609 1 19 LEU HA 1 19 LEU HB2 . . 2.860 2.362 2.295 2.449 . 0 0 "[ . 1 . 2]" 1
610 1 31 CYS HB2 1 52 ALA MB . . 4.200 2.186 1.949 2.381 . 0 0 "[ . 1 . 2]" 1
611 1 16 ASP HB2 1 19 LEU HB2 . . 3.590 3.468 2.715 3.919 0.329 11 0 "[ . 1 . 2]" 1
612 1 46 GLN HA 1 49 ALA MB . . 3.290 3.277 3.061 3.362 0.072 10 0 "[ . 1 . 2]" 1
613 1 19 LEU HB3 1 20 ALA HA . . 4.510 4.530 4.307 4.704 0.194 18 0 "[ . 1 . 2]" 1
614 1 33 THR HA 1 49 ALA MB . . 3.360 1.971 1.920 2.258 . 0 0 "[ . 1 . 2]" 1
615 1 36 CYS QB 1 49 ALA MB . . 4.310 3.365 2.418 3.788 . 0 0 "[ . 1 . 2]" 1
616 1 15 ASN HB2 1 19 LEU HB3 . . 4.470 4.359 3.820 4.570 0.100 16 0 "[ . 1 . 2]" 1
617 1 2 ILE HA 1 2 ILE HG12 . . 4.230 3.780 3.690 3.834 . 0 0 "[ . 1 . 2]" 1
618 1 33 THR MG 1 34 VAL HA . . 4.380 4.156 4.057 4.376 . 0 0 "[ . 1 . 2]" 1
619 1 33 THR HA 1 33 THR MG . . 3.290 2.347 2.255 2.421 . 0 0 "[ . 1 . 2]" 1
620 1 2 ILE HG12 1 3 GLU HA . . 4.400 3.658 3.385 3.931 . 0 0 "[ . 1 . 2]" 1
621 1 42 PHE QE 1 43 PRO HB3 . . 4.560 3.537 3.481 3.605 . 0 0 "[ . 1 . 2]" 1
622 1 28 THR HA 1 28 THR MG . . 3.100 2.534 2.477 2.577 . 0 0 "[ . 1 . 2]" 1
623 1 27 GLY HA2 1 28 THR MG . . 4.890 3.880 3.666 4.022 . 0 0 "[ . 1 . 2]" 1
624 1 13 TYR QD 1 19 LEU HG . . 4.290 3.631 2.856 4.303 0.013 10 0 "[ . 1 . 2]" 1
625 1 19 LEU HA 1 19 LEU HG . . 4.220 3.347 2.959 3.868 . 0 0 "[ . 1 . 2]" 1
626 1 34 VAL HA 1 34 VAL MG2 . . 3.130 2.305 2.195 2.426 . 0 0 "[ . 1 . 2]" 1
627 1 7 THR MG 1 41 SER HA . . 4.920 4.759 4.641 4.882 . 0 0 "[ . 1 . 2]" 1
628 1 7 THR MG 1 40 PHE HB3 . . 4.670 4.641 4.470 4.735 0.065 16 0 "[ . 1 . 2]" 1
629 1 7 THR MG 1 40 PHE HA . . 4.240 2.537 2.351 2.652 . 0 0 "[ . 1 . 2]" 1
630 1 6 TYR HA 1 7 THR MG . . 4.940 3.356 3.119 3.604 . 0 0 "[ . 1 . 2]" 1
631 1 23 THR MG 1 31 CYS HA . . 4.740 4.656 4.485 4.753 0.013 3 0 "[ . 1 . 2]" 1
632 1 7 THR HA 1 7 THR MG . . 2.800 2.552 2.425 2.641 . 0 0 "[ . 1 . 2]" 1
633 1 23 THR HA 1 23 THR MG . . 3.050 2.769 2.692 2.849 . 0 0 "[ . 1 . 2]" 1
634 1 7 THR MG 1 10 THR MG . . 3.410 3.185 3.024 3.300 . 0 0 "[ . 1 . 2]" 1
635 1 34 VAL MG1 1 35 CYS HA . . 4.440 3.496 3.287 3.707 . 0 0 "[ . 1 . 2]" 1
636 1 34 VAL HA 1 34 VAL MG1 . . 3.220 2.489 2.415 2.574 . 0 0 "[ . 1 . 2]" 1
637 1 40 PHE QD 1 44 VAL MG1 . . 3.830 3.329 3.120 3.434 . 0 0 "[ . 1 . 2]" 1
638 1 21 TRP HH2 1 44 VAL MG1 . . 4.840 4.606 4.401 4.841 0.001 15 0 "[ . 1 . 2]" 1
639 1 21 TRP HE3 1 44 VAL MG1 . . 3.840 3.910 3.858 3.967 0.127 7 0 "[ . 1 . 2]" 1
640 1 2 ILE HA 1 44 VAL MG1 . . 3.920 2.223 2.024 2.437 . 0 0 "[ . 1 . 2]" 1
641 1 44 VAL HA 1 44 VAL MG1 . . 3.410 2.169 2.150 2.205 . 0 0 "[ . 1 . 2]" 1
642 1 40 PHE HB2 1 44 VAL MG1 . . 3.890 3.153 3.007 3.287 . 0 0 "[ . 1 . 2]" 1
643 1 40 PHE HB3 1 44 VAL MG1 . . 3.940 2.578 2.464 2.714 . 0 0 "[ . 1 . 2]" 1
644 1 2 ILE MG 1 44 VAL MG1 . . 4.180 2.547 2.427 2.607 . 0 0 "[ . 1 . 2]" 1
645 1 2 ILE MG 1 21 TRP HB2 . . 4.920 4.770 4.561 4.963 0.043 20 0 "[ . 1 . 2]" 1
646 1 2 ILE MG 1 40 PHE QE . . 5.120 4.839 4.611 5.138 0.018 17 0 "[ . 1 . 2]" 1
647 1 2 ILE MG 1 21 TRP HE3 . . 4.340 4.196 3.928 4.353 0.013 17 0 "[ . 1 . 2]" 1
648 1 2 ILE HA 1 2 ILE MG . . 3.280 2.580 2.515 2.602 . 0 0 "[ . 1 . 2]" 1
649 1 2 ILE MD 1 2 ILE MG . . 3.520 1.947 1.876 2.035 . 0 0 "[ . 1 . 2]" 1
650 1 44 VAL HA 1 44 VAL MG2 . . 3.160 2.570 2.550 2.582 . 0 0 "[ . 1 . 2]" 1
651 1 43 PRO HA 1 44 VAL MG2 . . 5.030 4.378 4.359 4.429 . 0 0 "[ . 1 . 2]" 1
652 1 43 PRO HD3 1 44 VAL MG2 . . 4.870 4.015 3.998 4.035 . 0 0 "[ . 1 . 2]" 1
653 1 5 PHE HB2 1 44 VAL MG2 . . 3.700 2.380 2.149 2.572 . 0 0 "[ . 1 . 2]" 1
654 1 43 PRO HG3 1 44 VAL MG2 . . 4.940 4.797 4.767 4.830 . 0 0 "[ . 1 . 2]" 1
655 1 2 ILE MD 1 21 TRP HD1 . . 4.680 4.086 3.646 4.406 . 0 0 "[ . 1 . 2]" 1
656 1 2 ILE MD 1 21 TRP HE3 . . 4.360 2.944 2.641 3.082 . 0 0 "[ . 1 . 2]" 1
657 1 2 ILE MD 1 18 GLN HA . . 4.310 2.713 2.499 2.923 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 127.098
_Distance_constraint_stats_list.Viol_max 0.240
_Distance_constraint_stats_list.Viol_rms 0.0444
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0265
_Distance_constraint_stats_list.Viol_average_violations_only 0.0623
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 11 CYS 1.442 0.240 18 0 "[ . 1 . 2]"
1 24 CYS 0.756 0.064 15 0 "[ . 1 . 2]"
1 31 CYS 0.441 0.088 19 0 "[ . 1 . 2]"
1 35 CYS 4.471 0.180 6 0 "[ . 1 . 2]"
1 39 CYS 1.442 0.240 18 0 "[ . 1 . 2]"
1 48 CYS 3.715 0.180 6 0 "[ . 1 . 2]"
1 57 CYS 0.441 0.088 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 CYS SG 1 39 CYS SG . . 2.100 2.077 1.741 2.189 0.089 4 0 "[ . 1 . 2]" 2
2 1 11 CYS SG 1 39 CYS CB . . 3.100 3.030 2.912 3.340 0.240 18 0 "[ . 1 . 2]" 2
3 1 11 CYS CB 1 39 CYS SG . . 3.100 2.971 2.861 3.113 0.013 3 0 "[ . 1 . 2]" 2
4 1 24 CYS SG 1 35 CYS SG . . 2.100 2.125 1.874 2.164 0.064 15 0 "[ . 1 . 2]" 2
5 1 24 CYS SG 1 35 CYS CB . . 3.100 2.949 2.909 3.128 0.028 14 0 "[ . 1 . 2]" 2
6 1 24 CYS CB 1 35 CYS SG . . 3.100 2.965 2.915 3.110 0.010 18 0 "[ . 1 . 2]" 2
7 1 35 CYS SG 1 48 CYS SG . . 2.100 1.963 1.940 1.985 . 0 0 "[ . 1 . 2]" 2
8 1 35 CYS SG 1 48 CYS CB . . 3.100 3.214 3.163 3.280 0.180 6 0 "[ . 1 . 2]" 2
9 1 35 CYS CB 1 48 CYS SG . . 3.100 3.171 3.133 3.211 0.111 15 0 "[ . 1 . 2]" 2
10 1 31 CYS SG 1 57 CYS SG . . 2.100 1.977 1.931 2.001 . 0 0 "[ . 1 . 2]" 2
11 1 31 CYS SG 1 57 CYS CB . . 3.100 3.052 2.987 3.188 0.088 19 0 "[ . 1 . 2]" 2
12 1 31 CYS CB 1 57 CYS SG . . 3.100 3.102 2.994 3.140 0.040 17 0 "[ . 1 . 2]" 2
stop_
save_
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