NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428101 |
2i1t   |
7273 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2i1t
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 309
_Distance_constraint_stats_list.Viol_count 333
_Distance_constraint_stats_list.Viol_total 312.957
_Distance_constraint_stats_list.Viol_max 0.147
_Distance_constraint_stats_list.Viol_rms 0.0127
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.0470
_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 1 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLU 0.223 0.063 3 0 "[ . 1 . 2]"
1 4 CYS 0.881 0.142 1 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLY 0.552 0.056 13 0 "[ . 1 . 2]"
1 7 PHE 1.262 0.071 12 0 "[ . 1 . 2]"
1 8 TRP 0.797 0.071 12 0 "[ . 1 . 2]"
1 9 TRP 0.552 0.056 13 0 "[ . 1 . 2]"
1 10 LYS 0.637 0.054 5 0 "[ . 1 . 2]"
1 11 CYS 0.011 0.007 20 0 "[ . 1 . 2]"
1 12 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ARG 0.951 0.104 15 0 "[ . 1 . 2]"
1 14 GLY 0.071 0.036 7 0 "[ . 1 . 2]"
1 15 LYS 1.485 0.145 7 0 "[ . 1 . 2]"
1 16 PRO 1.297 0.145 7 0 "[ . 1 . 2]"
1 17 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.062 0.040 7 0 "[ . 1 . 2]"
1 19 CYS 0.596 0.142 1 0 "[ . 1 . 2]"
1 20 LYS 2.048 0.147 5 0 "[ . 1 . 2]"
1 21 GLY 0.165 0.046 17 0 "[ . 1 . 2]"
1 22 TYR 0.538 0.071 15 0 "[ . 1 . 2]"
1 23 ALA 0.040 0.022 3 0 "[ . 1 . 2]"
1 24 CYS 0.608 0.074 15 0 "[ . 1 . 2]"
1 25 SER 2.068 0.138 11 0 "[ . 1 . 2]"
1 26 LYS 1.681 0.071 8 0 "[ . 1 . 2]"
1 27 THR 2.993 0.080 14 0 "[ . 1 . 2]"
1 28 TRP 2.189 0.087 15 0 "[ . 1 . 2]"
1 29 GLY 0.230 0.046 17 0 "[ . 1 . 2]"
1 30 TRP 3.165 0.138 11 0 "[ . 1 . 2]"
1 31 CYS 2.242 0.114 20 0 "[ . 1 . 2]"
1 32 ALA 1.425 0.074 15 0 "[ . 1 . 2]"
1 33 VAL 0.097 0.060 7 0 "[ . 1 . 2]"
1 34 GLU 0.199 0.083 4 0 "[ . 1 . 2]"
1 35 ALA 0.182 0.083 4 0 "[ . 1 . 2]"
1 36 PRO 0.000 0.000 . 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 2 GLY H 1 2 GLY QA 2.700 . 2.700 2.387 2.248 2.536 . 0 0 "[ . 1 . 2]" 1
2 1 1 ASP HA 1 2 GLY H 2.700 . 2.700 2.360 2.214 2.581 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY QA 1 3 GLU H 2.700 . 3.700 2.341 2.156 2.733 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLU H 1 3 GLU QB 2.700 . 3.700 2.406 1.992 3.102 . 0 0 "[ . 1 . 2]" 1
5 1 3 GLU H 1 3 GLU QG 3.500 . 4.500 3.236 1.908 4.031 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLU H 1 4 CYS H 5.000 . 5.000 3.995 2.733 4.682 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLU HA 1 3 GLU QG 3.500 . 4.500 2.408 1.960 3.329 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLU HA 1 17 PRO QG 3.500 . 4.500 3.696 2.464 4.093 . 0 0 "[ . 1 . 2]" 1
9 1 3 GLU QB 1 4 CYS H 3.500 . 4.500 3.428 2.202 4.077 . 0 0 "[ . 1 . 2]" 1
10 1 3 GLU HA 1 4 CYS H 2.700 . 2.700 2.499 2.214 2.763 0.063 3 0 "[ . 1 . 2]" 1
11 1 3 GLU QG 1 4 CYS H 3.500 . 4.500 3.498 2.062 4.203 . 0 0 "[ . 1 . 2]" 1
12 1 4 CYS H 1 4 CYS QB 3.500 . 4.500 2.418 2.082 2.683 . 0 0 "[ . 1 . 2]" 1
13 1 4 CYS HA 1 17 PRO QG 5.000 . 6.000 3.808 3.080 4.141 . 0 0 "[ . 1 . 2]" 1
14 1 4 CYS HA 1 17 PRO QB 3.500 . 4.500 3.582 3.276 3.674 . 0 0 "[ . 1 . 2]" 1
15 1 4 CYS HA 1 19 CYS HA 3.500 . 3.500 3.215 2.660 3.545 0.045 3 0 "[ . 1 . 2]" 1
16 1 4 CYS QB 1 19 CYS QB 2.700 . 4.700 3.251 2.621 3.603 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLY H 1 6 GLY H 5.000 . 5.000 3.800 3.209 4.288 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLY H 1 18 CYS HA 3.500 . 3.500 1.899 1.817 2.162 . 0 0 "[ . 1 . 2]" 1
19 1 4 CYS HA 1 5 GLY H 2.700 . 2.700 2.349 2.302 2.407 . 0 0 "[ . 1 . 2]" 1
20 1 5 GLY H 1 19 CYS QB 5.000 . 6.000 3.575 3.207 4.214 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLY H 1 9 TRP QB 5.000 . 6.000 5.342 5.108 5.389 . 0 0 "[ . 1 . 2]" 1
22 1 4 CYS QB 1 5 GLY H 2.700 . 3.700 3.287 3.152 3.428 . 0 0 "[ . 1 . 2]" 1
23 1 4 CYS H 1 5 GLY H 5.000 . 5.000 4.491 4.408 4.637 . 0 0 "[ . 1 . 2]" 1
24 1 5 GLY QA 1 9 TRP QB 3.500 . 5.500 3.172 2.869 3.455 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLY QA 1 6 GLY QA 3.500 . 5.500 3.625 3.613 3.640 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLY QA 1 6 GLY H 2.700 . 3.700 2.172 2.148 2.227 . 0 0 "[ . 1 . 2]" 1
27 1 6 GLY H 1 9 TRP QB 3.500 . 4.500 2.828 2.649 3.012 . 0 0 "[ . 1 . 2]" 1
28 1 6 GLY QA 1 9 TRP QB 5.000 . 7.000 4.206 4.079 4.285 . 0 0 "[ . 1 . 2]" 1
29 1 7 PHE H 1 7 PHE QB 2.700 . 3.700 2.203 2.053 2.458 . 0 0 "[ . 1 . 2]" 1
30 1 6 GLY H 1 7 PHE H 5.000 . 5.000 4.164 4.027 4.300 . 0 0 "[ . 1 . 2]" 1
31 1 7 PHE H 1 22 TYR QE 3.500 . 5.900 4.496 3.877 5.040 . 0 0 "[ . 1 . 2]" 1
32 1 7 PHE H 1 22 TYR QD 5.000 . 7.400 5.217 4.873 5.472 . 0 0 "[ . 1 . 2]" 1
33 1 7 PHE H 1 7 PHE QD 3.500 . 5.900 3.506 1.962 4.186 . 0 0 "[ . 1 . 2]" 1
34 1 6 GLY QA 1 7 PHE H 2.700 . 3.700 2.239 2.190 2.290 . 0 0 "[ . 1 . 2]" 1
35 1 7 PHE QB 1 33 VAL QG 5.000 . 8.400 3.937 3.076 4.641 . 0 0 "[ . 1 . 2]" 1
36 1 7 PHE QB 1 7 PHE QD 2.700 . 6.100 2.162 2.151 2.242 . 0 0 "[ . 1 . 2]" 1
37 1 7 PHE QD 1 8 TRP QB 2.700 . 6.100 3.200 2.142 5.035 . 0 0 "[ . 1 . 2]" 1
38 1 8 TRP H 1 9 TRP H 3.500 . 3.500 3.192 2.870 3.447 . 0 0 "[ . 1 . 2]" 1
39 1 7 PHE H 1 8 TRP H 3.500 . 3.500 2.408 2.304 2.542 . 0 0 "[ . 1 . 2]" 1
40 1 7 PHE HA 1 8 TRP H 3.500 . 3.500 3.529 3.470 3.571 0.071 12 0 "[ . 1 . 2]" 1
41 1 8 TRP H 1 8 TRP QB 3.500 . 4.500 2.655 2.494 3.140 . 0 0 "[ . 1 . 2]" 1
42 1 7 PHE QB 1 8 TRP H 3.500 . 4.500 2.872 2.506 3.666 . 0 0 "[ . 1 . 2]" 1
43 1 8 TRP H 1 32 ALA HA 5.000 . 5.000 4.765 4.353 5.011 0.011 15 0 "[ . 1 . 2]" 1
44 1 8 TRP HA 1 32 ALA HA 3.500 . 3.500 3.340 2.907 3.538 0.038 15 0 "[ . 1 . 2]" 1
45 1 8 TRP QB 1 32 ALA MB 3.500 . 5.500 3.660 3.294 4.011 . 0 0 "[ . 1 . 2]" 1
46 1 9 TRP H 1 32 ALA HA 5.000 . 5.000 4.254 4.069 4.482 . 0 0 "[ . 1 . 2]" 1
47 1 8 TRP HA 1 9 TRP H 2.700 . 2.700 2.505 2.420 2.616 . 0 0 "[ . 1 . 2]" 1
48 1 8 TRP QB 1 9 TRP H 3.500 . 4.500 4.036 3.969 4.074 . 0 0 "[ . 1 . 2]" 1
49 1 9 TRP H 1 9 TRP QB 2.700 . 3.700 2.225 2.195 2.275 . 0 0 "[ . 1 . 2]" 1
50 1 6 GLY H 1 9 TRP H 5.000 . 5.000 3.828 3.448 4.229 . 0 0 "[ . 1 . 2]" 1
51 1 6 GLY QA 1 9 TRP HE1 3.500 . 4.500 2.191 2.144 2.269 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLY H 1 9 TRP HE1 5.000 . 5.000 4.201 3.920 4.454 . 0 0 "[ . 1 . 2]" 1
53 1 9 TRP HA 1 9 TRP HE1 5.000 . 5.000 4.640 4.569 4.724 . 0 0 "[ . 1 . 2]" 1
54 1 9 TRP HA 1 9 TRP HD1 5.000 . 5.000 2.592 2.472 2.670 . 0 0 "[ . 1 . 2]" 1
55 1 9 TRP HA 1 9 TRP HE3 5.000 . 5.000 4.788 4.711 4.844 . 0 0 "[ . 1 . 2]" 1
56 1 9 TRP QB 1 9 TRP HE3 2.700 . 3.700 2.549 2.517 2.574 . 0 0 "[ . 1 . 2]" 1
57 1 6 GLY QA 1 9 TRP HE3 5.000 . 6.000 4.941 4.826 5.000 . 0 0 "[ . 1 . 2]" 1
58 1 5 GLY QA 1 9 TRP HE3 3.500 . 4.500 2.486 2.290 2.628 . 0 0 "[ . 1 . 2]" 1
59 1 6 GLY QA 1 9 TRP HZ3 5.000 . 6.000 5.395 5.325 5.421 . 0 0 "[ . 1 . 2]" 1
60 1 5 GLY QA 1 9 TRP HZ3 3.500 . 4.500 2.659 2.493 2.967 . 0 0 "[ . 1 . 2]" 1
61 1 6 GLY H 1 9 TRP HZ2 5.000 . 5.000 5.019 4.822 5.056 0.056 13 0 "[ . 1 . 2]" 1
62 1 6 GLY QA 1 9 TRP HZ2 2.700 . 3.700 3.286 3.249 3.325 . 0 0 "[ . 1 . 2]" 1
63 1 9 TRP HA 1 10 LYS H 2.700 . 2.700 2.479 2.376 2.621 . 0 0 "[ . 1 . 2]" 1
64 1 9 TRP QB 1 10 LYS H 3.500 . 4.500 2.578 2.302 2.846 . 0 0 "[ . 1 . 2]" 1
65 1 10 LYS H 1 10 LYS QB 2.700 . 3.700 2.065 2.048 2.082 . 0 0 "[ . 1 . 2]" 1
66 1 10 LYS H 1 10 LYS QG 3.500 . 4.500 3.481 3.223 3.754 . 0 0 "[ . 1 . 2]" 1
67 1 10 LYS HA 1 29 GLY QA 5.000 . 6.000 4.792 4.541 4.986 . 0 0 "[ . 1 . 2]" 1
68 1 10 LYS HA 1 10 LYS QG 3.500 . 4.500 2.043 1.954 2.184 . 0 0 "[ . 1 . 2]" 1
69 1 11 CYS H 1 30 TRP HA 2.700 . 2.700 1.887 1.793 2.070 0.007 20 0 "[ . 1 . 2]" 1
70 1 10 LYS HA 1 11 CYS H 2.700 . 2.700 2.221 2.194 2.272 . 0 0 "[ . 1 . 2]" 1
71 1 10 LYS QB 1 11 CYS H 3.500 . 4.500 3.258 3.102 3.331 . 0 0 "[ . 1 . 2]" 1
72 1 10 LYS QG 1 11 CYS H 3.500 . 4.500 3.551 3.378 3.662 . 0 0 "[ . 1 . 2]" 1
73 1 11 CYS H 1 29 GLY QA 3.500 . 4.500 3.866 3.696 4.007 . 0 0 "[ . 1 . 2]" 1
74 1 11 CYS HA 1 16 PRO QD 3.500 . 5.500 3.163 2.721 3.607 . 0 0 "[ . 1 . 2]" 1
75 1 10 LYS QB 1 11 CYS HA 3.500 . 4.500 3.986 3.971 4.000 . 0 0 "[ . 1 . 2]" 1
76 1 10 LYS QG 1 11 CYS HA 5.000 . 6.000 5.392 5.321 5.426 . 0 0 "[ . 1 . 2]" 1
77 1 11 CYS QB 1 24 CYS QB 2.700 . 4.700 3.403 2.899 3.807 . 0 0 "[ . 1 . 2]" 1
78 1 11 CYS HA 1 12 GLY H 2.700 . 2.700 2.462 2.371 2.610 . 0 0 "[ . 1 . 2]" 1
79 1 11 CYS QB 1 12 GLY H 2.700 . 3.700 2.819 2.316 3.448 . 0 0 "[ . 1 . 2]" 1
80 1 12 GLY H 1 15 LYS QG 5.000 . 6.000 4.757 4.060 5.378 . 0 0 "[ . 1 . 2]" 1
81 1 12 GLY H 1 15 LYS QB 2.700 . 3.700 2.831 2.330 3.293 . 0 0 "[ . 1 . 2]" 1
82 1 12 GLY H 1 15 LYS QD 5.000 . 6.000 4.293 3.092 5.128 . 0 0 "[ . 1 . 2]" 1
83 1 12 GLY H 1 15 LYS H 3.500 . 3.500 2.990 2.760 3.272 . 0 0 "[ . 1 . 2]" 1
84 1 12 GLY H 1 13 ARG H 5.000 . 5.000 3.734 3.597 3.989 . 0 0 "[ . 1 . 2]" 1
85 1 11 CYS QB 1 12 GLY QA 3.500 . 5.500 4.242 4.054 4.435 . 0 0 "[ . 1 . 2]" 1
86 1 12 GLY QA 1 15 LYS QG 5.000 . 7.000 4.537 3.466 5.283 . 0 0 "[ . 1 . 2]" 1
87 1 12 GLY QA 1 15 LYS QD 5.000 . 7.000 3.861 2.295 5.394 . 0 0 "[ . 1 . 2]" 1
88 1 12 GLY QA 1 13 ARG H 2.700 . 3.700 2.163 2.151 2.174 . 0 0 "[ . 1 . 2]" 1
89 1 13 ARG H 1 13 ARG QD 5.000 . 6.000 4.218 2.173 4.572 . 0 0 "[ . 1 . 2]" 1
90 1 13 ARG H 1 13 ARG QG 3.500 . 4.500 3.733 2.438 4.039 . 0 0 "[ . 1 . 2]" 1
91 1 13 ARG H 1 13 ARG QB 2.700 . 3.700 2.156 2.023 2.339 . 0 0 "[ . 1 . 2]" 1
92 1 13 ARG HA 1 13 ARG QG 3.500 . 4.500 2.232 2.003 2.973 . 0 0 "[ . 1 . 2]" 1
93 1 13 ARG H 1 14 GLY H 3.500 . 3.500 3.006 2.317 3.447 . 0 0 "[ . 1 . 2]" 1
94 1 14 GLY H 1 15 LYS H 2.700 . 2.700 2.247 2.021 2.489 . 0 0 "[ . 1 . 2]" 1
95 1 13 ARG HA 1 14 GLY H 3.500 . 3.500 2.996 2.711 3.536 0.036 7 0 "[ . 1 . 2]" 1
96 1 13 ARG QB 1 14 GLY H 3.500 . 4.500 3.689 2.544 3.957 . 0 0 "[ . 1 . 2]" 1
97 1 13 ARG QG 1 14 GLY H 5.000 . 6.000 4.567 4.256 4.889 . 0 0 "[ . 1 . 2]" 1
98 1 13 ARG QD 1 14 GLY H 5.000 . 6.000 4.683 3.760 5.357 . 0 0 "[ . 1 . 2]" 1
99 1 13 ARG HA 1 15 LYS H 5.000 . 5.000 4.886 4.642 5.104 0.104 15 0 "[ . 1 . 2]" 1
100 1 12 GLY QA 1 15 LYS H 3.500 . 4.500 3.864 3.785 3.918 . 0 0 "[ . 1 . 2]" 1
101 1 14 GLY QA 1 15 LYS H 2.700 . 3.700 2.786 2.746 2.819 . 0 0 "[ . 1 . 2]" 1
102 1 15 LYS H 1 15 LYS QB 2.700 . 3.700 2.002 1.958 2.049 . 0 0 "[ . 1 . 2]" 1
103 1 15 LYS H 1 15 LYS QG 3.500 . 4.500 3.538 3.092 3.964 . 0 0 "[ . 1 . 2]" 1
104 1 15 LYS H 1 15 LYS QD 5.000 . 6.000 3.710 2.690 4.619 . 0 0 "[ . 1 . 2]" 1
105 1 15 LYS HA 1 16 PRO QD 2.700 . 3.700 3.493 3.484 3.504 . 0 0 "[ . 1 . 2]" 1
106 1 15 LYS HA 1 15 LYS QG 3.500 . 4.500 2.087 1.919 2.407 . 0 0 "[ . 1 . 2]" 1
107 1 16 PRO HA 1 16 PRO QG 3.500 . 4.500 3.517 3.510 3.523 . 0 0 "[ . 1 . 2]" 1
108 1 16 PRO HA 1 16 PRO QD 3.500 . 4.500 3.435 3.392 3.458 . 0 0 "[ . 1 . 2]" 1
109 1 15 LYS QB 1 16 PRO QD 3.500 . 5.500 1.738 1.655 1.856 0.145 7 0 "[ . 1 . 2]" 1
110 1 15 LYS QG 1 16 PRO QD 5.000 . 7.000 3.602 3.515 3.718 . 0 0 "[ . 1 . 2]" 1
111 1 16 PRO HA 1 17 PRO QD 3.500 . 4.500 1.985 1.956 2.021 . 0 0 "[ . 1 . 2]" 1
112 1 17 PRO HA 1 17 PRO QG 3.500 . 4.500 3.513 3.507 3.522 . 0 0 "[ . 1 . 2]" 1
113 1 17 PRO HA 1 17 PRO QD 3.500 . 4.500 3.415 3.391 3.465 . 0 0 "[ . 1 . 2]" 1
114 1 18 CYS H 1 18 CYS QB 3.500 . 4.500 2.205 1.983 2.340 . 0 0 "[ . 1 . 2]" 1
115 1 17 PRO HA 1 18 CYS H 2.700 . 2.700 2.248 2.213 2.305 . 0 0 "[ . 1 . 2]" 1
116 1 17 PRO QB 1 18 CYS H 3.500 . 4.500 3.638 3.501 3.770 . 0 0 "[ . 1 . 2]" 1
117 1 5 GLY QA 1 18 CYS H 5.000 . 6.000 5.249 4.854 5.318 . 0 0 "[ . 1 . 2]" 1
118 1 4 CYS HA 1 18 CYS H 5.000 . 5.000 4.664 4.239 5.040 0.040 7 0 "[ . 1 . 2]" 1
119 1 18 CYS HA 1 19 CYS QB 5.000 . 6.000 4.437 4.146 4.918 . 0 0 "[ . 1 . 2]" 1
120 1 5 GLY QA 1 18 CYS HA 3.500 . 4.500 2.718 2.294 2.832 . 0 0 "[ . 1 . 2]" 1
121 1 18 CYS QB 1 31 CYS QB 2.700 . 4.700 3.607 1.882 3.847 . 0 0 "[ . 1 . 2]" 1
122 1 17 PRO QB 1 18 CYS HA 5.000 . 6.000 4.703 4.606 4.796 . 0 0 "[ . 1 . 2]" 1
123 1 5 GLY H 1 19 CYS H 2.700 . 2.700 2.271 2.055 2.697 . 0 0 "[ . 1 . 2]" 1
124 1 18 CYS H 1 19 CYS H 5.000 . 5.000 4.633 4.562 4.699 . 0 0 "[ . 1 . 2]" 1
125 1 19 CYS H 1 20 LYS H 5.000 . 5.000 4.678 4.639 4.711 . 0 0 "[ . 1 . 2]" 1
126 1 19 CYS H 1 22 TYR QD 3.500 . 5.900 2.975 2.170 4.142 . 0 0 "[ . 1 . 2]" 1
127 1 19 CYS H 1 22 TYR QB 5.000 . 6.000 2.875 2.303 3.327 . 0 0 "[ . 1 . 2]" 1
128 1 18 CYS HA 1 19 CYS H 2.700 . 2.700 2.531 2.399 2.627 . 0 0 "[ . 1 . 2]" 1
129 1 19 CYS H 1 19 CYS QB 2.700 . 3.700 2.169 1.943 2.701 . 0 0 "[ . 1 . 2]" 1
130 1 18 CYS QB 1 19 CYS H 2.700 . 3.700 2.535 2.204 3.218 . 0 0 "[ . 1 . 2]" 1
131 1 4 CYS QB 1 19 CYS H 3.500 . 4.500 3.714 3.562 3.885 . 0 0 "[ . 1 . 2]" 1
132 1 5 GLY QA 1 19 CYS H 3.500 . 4.500 3.625 3.067 3.888 . 0 0 "[ . 1 . 2]" 1
133 1 4 CYS QB 1 19 CYS HA 3.500 . 4.500 1.822 1.658 1.954 0.142 1 0 "[ . 1 . 2]" 1
134 1 19 CYS HA 1 20 LYS H 2.700 . 2.700 2.358 2.291 2.451 . 0 0 "[ . 1 . 2]" 1
135 1 20 LYS H 1 22 TYR QD 5.000 . 7.400 4.676 3.761 5.649 . 0 0 "[ . 1 . 2]" 1
136 1 20 LYS H 1 20 LYS QB 2.700 . 3.700 2.093 1.936 2.362 . 0 0 "[ . 1 . 2]" 1
137 1 20 LYS H 1 20 LYS HA 2.700 . 2.700 2.802 2.757 2.847 0.147 5 0 "[ . 1 . 2]" 1
138 1 20 LYS H 1 20 LYS QG 3.500 . 4.500 3.470 2.244 3.987 . 0 0 "[ . 1 . 2]" 1
139 1 4 CYS QB 1 20 LYS H 3.500 . 4.500 3.659 3.198 3.781 . 0 0 "[ . 1 . 2]" 1
140 1 19 CYS QB 1 20 LYS H 2.700 . 3.700 2.979 2.632 3.206 . 0 0 "[ . 1 . 2]" 1
141 1 20 LYS HA 1 20 LYS QG 3.500 . 4.500 2.376 1.958 3.329 . 0 0 "[ . 1 . 2]" 1
142 1 21 GLY H 1 22 TYR QD 5.000 . 7.400 4.535 3.590 5.150 . 0 0 "[ . 1 . 2]" 1
143 1 20 LYS HA 1 21 GLY H 2.700 . 2.700 2.211 2.196 2.228 . 0 0 "[ . 1 . 2]" 1
144 1 21 GLY H 1 22 TYR QB 5.000 . 6.000 4.666 4.437 4.970 . 0 0 "[ . 1 . 2]" 1
145 1 20 LYS QG 1 21 GLY H 3.500 . 4.500 3.270 2.612 4.129 . 0 0 "[ . 1 . 2]" 1
146 1 20 LYS QB 1 21 GLY H 3.500 . 4.500 3.682 3.214 3.972 . 0 0 "[ . 1 . 2]" 1
147 1 21 GLY H 1 22 TYR H 2.700 . 2.700 2.621 2.298 2.746 0.046 17 0 "[ . 1 . 2]" 1
148 1 21 GLY QA 1 22 TYR H 2.700 . 3.700 2.867 2.758 2.960 . 0 0 "[ . 1 . 2]" 1
149 1 20 LYS H 1 22 TYR H 5.000 . 5.000 4.671 4.458 4.914 . 0 0 "[ . 1 . 2]" 1
150 1 22 TYR H 1 22 TYR QB 3.500 . 4.500 2.402 2.276 2.608 . 0 0 "[ . 1 . 2]" 1
151 1 22 TYR H 1 33 VAL QG 3.500 . 5.900 4.301 4.092 4.392 . 0 0 "[ . 1 . 2]" 1
152 1 22 TYR H 1 22 TYR QD 2.700 . 5.100 2.545 1.972 3.105 . 0 0 "[ . 1 . 2]" 1
153 1 22 TYR H 1 22 TYR QE 5.000 . 7.400 4.355 4.156 4.574 . 0 0 "[ . 1 . 2]" 1
154 1 18 CYS QB 1 22 TYR H 3.500 . 4.500 3.907 3.640 4.074 . 0 0 "[ . 1 . 2]" 1
155 1 21 GLY QA 1 22 TYR HA 5.000 . 6.000 4.074 4.055 4.092 . 0 0 "[ . 1 . 2]" 1
156 1 22 TYR HA 1 33 VAL HA 2.700 . 2.700 1.966 1.788 2.088 0.012 5 0 "[ . 1 . 2]" 1
157 1 22 TYR HA 1 34 GLU QB 5.000 . 6.000 4.616 4.057 5.294 . 0 0 "[ . 1 . 2]" 1
158 1 22 TYR HA 1 34 GLU QG 5.000 . 6.000 4.523 3.261 5.412 . 0 0 "[ . 1 . 2]" 1
159 1 22 TYR HA 1 23 ALA MB 5.000 . 6.000 3.849 3.732 3.929 . 0 0 "[ . 1 . 2]" 1
160 1 22 TYR HA 1 33 VAL QG 3.500 . 5.900 3.030 2.642 3.222 . 0 0 "[ . 1 . 2]" 1
161 1 6 GLY H 1 22 TYR QD 5.000 . 7.400 4.503 3.721 5.574 . 0 0 "[ . 1 . 2]" 1
162 1 22 TYR HA 1 22 TYR QD 3.500 . 5.900 2.564 1.994 3.131 . 0 0 "[ . 1 . 2]" 1
163 1 22 TYR QD 1 32 ALA HA 3.500 . 5.900 3.494 1.729 4.982 0.071 15 0 "[ . 1 . 2]" 1
164 1 22 TYR QD 1 33 VAL HA 2.700 . 5.100 2.873 1.830 3.866 . 0 0 "[ . 1 . 2]" 1
165 1 7 PHE HA 1 22 TYR QD 5.000 . 7.400 3.310 2.514 4.304 . 0 0 "[ . 1 . 2]" 1
166 1 22 TYR QB 1 22 TYR QD 2.700 . 6.100 2.217 2.152 2.349 . 0 0 "[ . 1 . 2]" 1
167 1 21 GLY QA 1 22 TYR QD 3.500 . 6.900 3.489 3.078 3.825 . 0 0 "[ . 1 . 2]" 1
168 1 19 CYS HA 1 22 TYR QD 5.000 . 7.400 4.349 4.019 4.721 . 0 0 "[ . 1 . 2]" 1
169 1 22 TYR QD 1 23 ALA MB 5.000 . 8.400 5.488 5.225 5.685 . 0 0 "[ . 1 . 2]" 1
170 1 18 CYS QB 1 22 TYR QD 3.500 . 6.900 3.611 2.877 4.107 . 0 0 "[ . 1 . 2]" 1
171 1 22 TYR QD 1 33 VAL HB 5.000 . 7.400 4.487 3.951 4.996 . 0 0 "[ . 1 . 2]" 1
172 1 19 CYS QB 1 22 TYR QD 2.700 . 6.100 2.187 1.915 2.675 . 0 0 "[ . 1 . 2]" 1
173 1 22 TYR QD 1 32 ALA MB 5.000 . 8.400 4.556 3.345 5.422 . 0 0 "[ . 1 . 2]" 1
174 1 22 TYR QD 1 33 VAL QG 5.000 . 9.800 2.314 1.740 2.802 0.060 7 0 "[ . 1 . 2]" 1
175 1 19 CYS HA 1 22 TYR QE 5.000 . 7.400 5.265 4.762 5.967 . 0 0 "[ . 1 . 2]" 1
176 1 7 PHE HA 1 22 TYR QE 3.500 . 5.900 2.834 1.750 4.233 0.050 18 0 "[ . 1 . 2]" 1
177 1 7 PHE QB 1 22 TYR QE 3.500 . 6.900 3.776 2.374 5.278 . 0 0 "[ . 1 . 2]" 1
178 1 19 CYS QB 1 22 TYR QE 3.500 . 6.900 2.478 1.956 3.199 . 0 0 "[ . 1 . 2]" 1
179 1 22 TYR QE 1 32 ALA HA 5.000 . 7.400 4.918 3.628 6.146 . 0 0 "[ . 1 . 2]" 1
180 1 22 TYR QE 1 33 VAL QG 2.700 . 7.500 2.114 1.909 2.431 . 0 0 "[ . 1 . 2]" 1
181 1 22 TYR QE 1 33 VAL HB 5.000 . 7.400 4.663 4.356 4.973 . 0 0 "[ . 1 . 2]" 1
182 1 22 TYR QE 1 33 VAL HA 5.000 . 7.400 4.343 3.737 4.829 . 0 0 "[ . 1 . 2]" 1
183 1 22 TYR HA 1 22 TYR QE 5.000 . 7.400 4.538 4.302 4.671 . 0 0 "[ . 1 . 2]" 1
184 1 22 TYR H 1 23 ALA H 5.000 . 5.000 4.574 4.471 4.633 . 0 0 "[ . 1 . 2]" 1
185 1 23 ALA H 1 32 ALA H 3.500 . 3.500 3.235 3.082 3.436 . 0 0 "[ . 1 . 2]" 1
186 1 22 TYR HA 1 23 ALA H 2.700 . 2.700 2.276 2.202 2.398 . 0 0 "[ . 1 . 2]" 1
187 1 23 ALA H 1 31 CYS HA 5.000 . 5.000 4.674 4.522 4.918 . 0 0 "[ . 1 . 2]" 1
188 1 23 ALA H 1 34 GLU HA 5.000 . 5.000 4.700 4.151 5.010 0.010 14 0 "[ . 1 . 2]" 1
189 1 23 ALA H 1 33 VAL HA 3.500 . 3.500 3.247 2.922 3.522 0.022 3 0 "[ . 1 . 2]" 1
190 1 22 TYR QB 1 23 ALA H 2.700 . 3.700 3.025 2.647 3.282 . 0 0 "[ . 1 . 2]" 1
191 1 23 ALA H 1 31 CYS QB 5.000 . 6.000 5.311 4.581 5.434 . 0 0 "[ . 1 . 2]" 1
192 1 23 ALA H 1 23 ALA MB 2.700 . 3.700 2.357 2.241 2.489 . 0 0 "[ . 1 . 2]" 1
193 1 23 ALA H 1 32 ALA MB 5.000 . 6.000 4.455 4.365 4.607 . 0 0 "[ . 1 . 2]" 1
194 1 23 ALA H 1 33 VAL QG 5.000 . 7.400 4.307 4.063 4.488 . 0 0 "[ . 1 . 2]" 1
195 1 18 CYS QB 1 23 ALA HA 3.500 . 4.500 3.757 3.568 4.026 . 0 0 "[ . 1 . 2]" 1
196 1 24 CYS H 1 24 CYS QB 2.700 . 3.700 2.113 2.042 2.189 . 0 0 "[ . 1 . 2]" 1
197 1 23 ALA MB 1 24 CYS H 2.700 . 3.700 2.913 2.805 3.050 . 0 0 "[ . 1 . 2]" 1
198 1 23 ALA HA 1 24 CYS H 2.700 . 2.700 2.303 2.256 2.348 . 0 0 "[ . 1 . 2]" 1
199 1 24 CYS HA 1 31 CYS QB 5.000 . 6.000 2.657 1.993 2.980 . 0 0 "[ . 1 . 2]" 1
200 1 24 CYS HA 1 25 SER QB 5.000 . 6.000 4.000 3.756 4.373 . 0 0 "[ . 1 . 2]" 1
201 1 25 SER H 1 29 GLY QA 5.000 . 6.000 4.924 4.640 5.227 . 0 0 "[ . 1 . 2]" 1
202 1 25 SER H 1 30 TRP H 3.500 . 3.500 3.283 2.958 3.522 0.022 2 0 "[ . 1 . 2]" 1
203 1 25 SER H 1 25 SER QB 2.700 . 3.700 2.488 2.330 2.620 . 0 0 "[ . 1 . 2]" 1
204 1 24 CYS HA 1 25 SER H 2.700 . 2.700 2.383 2.324 2.447 . 0 0 "[ . 1 . 2]" 1
205 1 24 CYS QB 1 25 SER H 2.700 . 3.700 3.147 2.532 3.467 . 0 0 "[ . 1 . 2]" 1
206 1 25 SER H 1 31 CYS HA 3.500 . 3.500 3.226 3.037 3.362 . 0 0 "[ . 1 . 2]" 1
207 1 25 SER QB 1 28 TRP QB 3.500 . 5.500 1.861 1.713 2.154 0.087 15 0 "[ . 1 . 2]" 1
208 1 26 LYS H 1 27 THR H 2.700 . 2.700 2.556 2.421 2.698 . 0 0 "[ . 1 . 2]" 1
209 1 26 LYS H 1 28 TRP H 5.000 . 5.000 4.089 3.820 4.293 . 0 0 "[ . 1 . 2]" 1
210 1 26 LYS H 1 26 LYS QB 2.700 . 3.700 2.225 2.143 2.518 . 0 0 "[ . 1 . 2]" 1
211 1 26 LYS H 1 26 LYS QD 5.000 . 6.000 3.971 1.900 4.419 . 0 0 "[ . 1 . 2]" 1
212 1 26 LYS H 1 26 LYS QG 3.500 . 4.500 3.521 1.933 4.015 . 0 0 "[ . 1 . 2]" 1
213 1 25 SER HA 1 26 LYS H 2.700 . 2.700 2.228 2.195 2.317 . 0 0 "[ . 1 . 2]" 1
214 1 13 ARG HA 1 26 LYS H 3.500 . 3.500 3.525 3.376 3.567 0.067 10 0 "[ . 1 . 2]" 1
215 1 13 ARG QG 1 26 LYS H 5.000 . 6.000 4.163 3.402 5.371 . 0 0 "[ . 1 . 2]" 1
216 1 13 ARG QD 1 26 LYS H 5.000 . 6.000 4.528 3.231 5.406 . 0 0 "[ . 1 . 2]" 1
217 1 26 LYS HA 1 26 LYS QG 3.500 . 4.500 2.772 2.290 3.369 . 0 0 "[ . 1 . 2]" 1
218 1 26 LYS QB 1 27 THR H 2.700 . 3.700 2.759 2.416 3.454 . 0 0 "[ . 1 . 2]" 1
219 1 27 THR H 1 28 TRP H 2.700 . 2.700 2.633 2.449 2.710 0.010 16 0 "[ . 1 . 2]" 1
220 1 26 LYS QG 1 27 THR H 3.500 . 4.500 3.239 1.788 3.982 0.012 12 0 "[ . 1 . 2]" 1
221 1 27 THR H 1 27 THR MG 3.500 . 4.500 3.710 3.690 3.736 . 0 0 "[ . 1 . 2]" 1
222 1 26 LYS HA 1 27 THR H 3.500 . 3.500 3.549 3.522 3.571 0.071 8 0 "[ . 1 . 2]" 1
223 1 27 THR H 1 27 THR HB 2.700 . 2.700 2.563 2.454 2.648 . 0 0 "[ . 1 . 2]" 1
224 1 25 SER QB 1 27 THR H 5.000 . 6.000 3.628 3.396 4.461 . 0 0 "[ . 1 . 2]" 1
225 1 25 SER HA 1 27 THR H 5.000 . 5.000 3.791 3.517 4.091 . 0 0 "[ . 1 . 2]" 1
226 1 27 THR HA 1 27 THR MG 3.500 . 4.500 2.296 2.202 2.412 . 0 0 "[ . 1 . 2]" 1
227 1 27 THR HB 1 28 TRP H 2.700 . 2.700 2.536 2.428 2.608 . 0 0 "[ . 1 . 2]" 1
228 1 27 THR MG 1 28 TRP H 3.500 . 4.500 3.654 3.483 3.771 . 0 0 "[ . 1 . 2]" 1
229 1 27 THR HA 1 28 TRP H 3.500 . 3.500 3.551 3.545 3.558 0.058 18 0 "[ . 1 . 2]" 1
230 1 25 SER QB 1 28 TRP H 5.000 . 6.000 2.306 2.051 3.096 . 0 0 "[ . 1 . 2]" 1
231 1 28 TRP H 1 28 TRP QB 2.700 . 3.700 2.360 2.310 2.406 . 0 0 "[ . 1 . 2]" 1
232 1 27 THR HB 1 28 TRP HE1 3.500 . 3.500 3.537 3.507 3.580 0.080 14 0 "[ . 1 . 2]" 1
233 1 27 THR MG 1 28 TRP HE1 3.500 . 4.500 3.313 3.008 3.598 . 0 0 "[ . 1 . 2]" 1
234 1 28 TRP HA 1 28 TRP HE1 5.000 . 5.000 4.686 4.600 4.772 . 0 0 "[ . 1 . 2]" 1
235 1 28 TRP H 1 29 GLY H 2.700 . 2.700 2.474 2.342 2.574 . 0 0 "[ . 1 . 2]" 1
236 1 29 GLY H 1 30 TRP H 2.700 . 2.700 2.211 2.036 2.344 . 0 0 "[ . 1 . 2]" 1
237 1 28 TRP HA 1 29 GLY H 5.000 . 5.000 3.574 3.551 3.592 . 0 0 "[ . 1 . 2]" 1
238 1 25 SER QB 1 29 GLY H 2.700 . 3.700 2.880 2.587 3.072 . 0 0 "[ . 1 . 2]" 1
239 1 25 SER HA 1 29 GLY H 5.000 . 5.000 4.668 4.567 4.755 . 0 0 "[ . 1 . 2]" 1
240 1 28 TRP QB 1 29 GLY H 3.500 . 4.500 2.370 2.134 2.539 . 0 0 "[ . 1 . 2]" 1
241 1 27 THR H 1 29 GLY H 5.000 . 5.000 4.137 3.965 4.412 . 0 0 "[ . 1 . 2]" 1
242 1 27 THR HB 1 29 GLY H 5.000 . 5.000 4.955 4.820 5.046 0.046 17 0 "[ . 1 . 2]" 1
243 1 26 LYS QB 1 29 GLY H 5.000 . 6.000 5.094 4.809 5.384 . 0 0 "[ . 1 . 2]" 1
244 1 30 TRP H 1 30 TRP QB 2.700 . 3.700 3.055 3.028 3.114 . 0 0 "[ . 1 . 2]" 1
245 1 29 GLY QA 1 30 TRP H 2.700 . 3.700 2.940 2.923 2.955 . 0 0 "[ . 1 . 2]" 1
246 1 25 SER QB 1 30 TRP H 3.500 . 4.500 2.786 2.280 3.086 . 0 0 "[ . 1 . 2]" 1
247 1 25 SER HA 1 30 TRP H 5.000 . 5.000 5.078 5.011 5.138 0.138 11 0 "[ . 1 . 2]" 1
248 1 10 LYS HA 1 30 TRP H 5.000 . 5.000 4.686 4.384 4.859 . 0 0 "[ . 1 . 2]" 1
249 1 10 LYS HA 1 30 TRP HA 2.700 . 2.700 1.947 1.804 2.050 . 0 0 "[ . 1 . 2]" 1
250 1 29 GLY QA 1 30 TRP HA 5.000 . 6.000 4.057 4.045 4.067 . 0 0 "[ . 1 . 2]" 1
251 1 25 SER QB 1 30 TRP HA 5.000 . 6.000 5.035 4.708 5.206 . 0 0 "[ . 1 . 2]" 1
252 1 11 CYS QB 1 30 TRP HA 3.500 . 4.500 3.638 2.787 3.965 . 0 0 "[ . 1 . 2]" 1
253 1 25 SER QB 1 30 TRP HE1 5.000 . 6.000 4.307 3.876 4.616 . 0 0 "[ . 1 . 2]" 1
254 1 30 TRP HE1 1 32 ALA MB 3.500 . 4.500 2.235 1.964 2.584 . 0 0 "[ . 1 . 2]" 1
255 1 30 TRP HE1 1 31 CYS HA 5.000 . 5.000 4.739 4.549 4.889 . 0 0 "[ . 1 . 2]" 1
256 1 30 TRP HA 1 30 TRP HD1 5.000 . 5.000 4.027 4.003 4.091 . 0 0 "[ . 1 . 2]" 1
257 1 29 GLY QA 1 30 TRP HE3 3.500 . 4.500 3.807 3.742 3.850 . 0 0 "[ . 1 . 2]" 1
258 1 29 GLY H 1 30 TRP HE3 5.000 . 5.000 4.563 4.420 4.675 . 0 0 "[ . 1 . 2]" 1
259 1 28 TRP QB 1 30 TRP HH2 3.500 . 4.500 3.123 2.992 3.251 . 0 0 "[ . 1 . 2]" 1
260 1 28 TRP QB 1 30 TRP HZ2 3.500 . 4.500 3.397 3.196 3.671 . 0 0 "[ . 1 . 2]" 1
261 1 30 TRP HD1 1 31 CYS H 3.500 . 3.500 2.519 2.487 2.554 . 0 0 "[ . 1 . 2]" 1
262 1 30 TRP HE1 1 31 CYS H 5.000 . 5.000 5.078 5.049 5.114 0.114 20 0 "[ . 1 . 2]" 1
263 1 9 TRP H 1 31 CYS H 3.500 . 3.500 3.009 2.859 3.169 . 0 0 "[ . 1 . 2]" 1
264 1 9 TRP HA 1 31 CYS H 5.000 . 5.000 4.539 4.436 4.662 . 0 0 "[ . 1 . 2]" 1
265 1 10 LYS HA 1 31 CYS H 3.500 . 3.500 3.531 3.487 3.554 0.054 5 0 "[ . 1 . 2]" 1
266 1 11 CYS H 1 31 CYS H 5.000 . 5.000 4.040 3.800 4.139 . 0 0 "[ . 1 . 2]" 1
267 1 11 CYS QB 1 31 CYS H 5.000 . 6.000 3.981 3.274 4.525 . 0 0 "[ . 1 . 2]" 1
268 1 30 TRP HA 1 31 CYS H 2.700 . 2.700 2.594 2.546 2.696 . 0 0 "[ . 1 . 2]" 1
269 1 31 CYS H 1 31 CYS QB 2.700 . 3.700 2.489 2.377 2.834 . 0 0 "[ . 1 . 2]" 1
270 1 30 TRP QB 1 31 CYS H 2.700 . 3.700 2.336 2.109 2.435 . 0 0 "[ . 1 . 2]" 1
271 1 24 CYS QB 1 31 CYS HA 3.500 . 4.500 3.919 3.676 4.081 . 0 0 "[ . 1 . 2]" 1
272 1 24 CYS HA 1 31 CYS HA 2.700 . 2.700 1.853 1.785 1.967 0.015 8 0 "[ . 1 . 2]" 1
273 1 11 CYS QB 1 31 CYS HA 5.000 . 6.000 4.481 3.304 5.155 . 0 0 "[ . 1 . 2]" 1
274 1 23 ALA MB 1 31 CYS HA 6.000 . 7.000 4.812 4.695 5.001 . 0 0 "[ . 1 . 2]" 1
275 1 30 TRP HE1 1 32 ALA H 5.000 . 5.000 4.031 3.722 4.399 . 0 0 "[ . 1 . 2]" 1
276 1 32 ALA H 1 33 VAL H 5.000 . 5.000 4.438 4.395 4.482 . 0 0 "[ . 1 . 2]" 1
277 1 22 TYR QD 1 32 ALA H 5.000 . 7.400 5.158 4.229 5.860 . 0 0 "[ . 1 . 2]" 1
278 1 24 CYS HA 1 32 ALA H 3.500 . 3.500 3.523 3.418 3.574 0.074 15 0 "[ . 1 . 2]" 1
279 1 25 SER H 1 32 ALA H 5.000 . 5.000 4.946 4.830 5.019 0.019 18 0 "[ . 1 . 2]" 1
280 1 30 TRP HD1 1 32 ALA H 5.000 . 5.000 3.325 3.107 3.571 . 0 0 "[ . 1 . 2]" 1
281 1 31 CYS HA 1 32 ALA H 2.700 . 2.700 2.200 2.130 2.245 . 0 0 "[ . 1 . 2]" 1
282 1 22 TYR HA 1 32 ALA H 5.000 . 5.000 4.735 4.289 5.036 0.036 2 0 "[ . 1 . 2]" 1
283 1 22 TYR QB 1 32 ALA H 5.000 . 6.000 3.991 3.617 4.371 . 0 0 "[ . 1 . 2]" 1
284 1 31 CYS QB 1 32 ALA H 3.500 . 4.500 3.767 3.378 3.888 . 0 0 "[ . 1 . 2]" 1
285 1 32 ALA H 1 32 ALA MB 2.700 . 3.700 2.556 2.463 2.637 . 0 0 "[ . 1 . 2]" 1
286 1 7 PHE HA 1 32 ALA HA 3.500 . 3.500 3.490 3.082 3.568 0.068 15 0 "[ . 1 . 2]" 1
287 1 32 ALA MB 1 33 VAL QG 5.000 . 8.400 3.638 3.481 3.861 . 0 0 "[ . 1 . 2]" 1
288 1 22 TYR QB 1 33 VAL H 5.000 . 6.000 4.277 3.534 4.735 . 0 0 "[ . 1 . 2]" 1
289 1 22 TYR QD 1 33 VAL H 3.500 . 5.900 3.416 2.426 4.550 . 0 0 "[ . 1 . 2]" 1
290 1 22 TYR QE 1 33 VAL H 5.000 . 7.400 4.270 3.299 5.152 . 0 0 "[ . 1 . 2]" 1
291 1 32 ALA HA 1 33 VAL H 2.700 . 2.700 2.575 2.452 2.697 . 0 0 "[ . 1 . 2]" 1
292 1 33 VAL H 1 33 VAL HB 2.700 . 2.700 2.491 2.371 2.596 . 0 0 "[ . 1 . 2]" 1
293 1 32 ALA MB 1 33 VAL H 3.500 . 4.500 2.336 2.145 2.520 . 0 0 "[ . 1 . 2]" 1
294 1 33 VAL H 1 33 VAL QG 2.700 . 5.100 2.043 1.839 2.277 . 0 0 "[ . 1 . 2]" 1
295 1 22 TYR HA 1 33 VAL H 5.000 . 5.000 4.051 3.663 4.526 . 0 0 "[ . 1 . 2]" 1
296 1 22 TYR QB 1 33 VAL HA 3.500 . 4.500 3.678 3.194 3.999 . 0 0 "[ . 1 . 2]" 1
297 1 22 TYR HA 1 34 GLU H 5.000 . 5.000 3.216 2.523 3.726 . 0 0 "[ . 1 . 2]" 1
298 1 34 GLU H 1 34 GLU QB 2.700 . 3.700 2.190 1.947 2.674 . 0 0 "[ . 1 . 2]" 1
299 1 34 GLU H 1 34 GLU QG 3.500 . 4.500 2.841 2.045 3.775 . 0 0 "[ . 1 . 2]" 1
300 1 33 VAL HA 1 34 GLU H 2.700 . 2.700 2.276 2.203 2.370 . 0 0 "[ . 1 . 2]" 1
301 1 33 VAL HB 1 34 GLU H 5.000 . 5.000 4.097 3.749 4.439 . 0 0 "[ . 1 . 2]" 1
302 1 33 VAL QG 1 34 GLU H 2.700 . 5.100 2.524 2.083 3.339 . 0 0 "[ . 1 . 2]" 1
303 1 34 GLU HA 1 34 GLU QG 3.500 . 4.500 2.453 1.933 3.339 . 0 0 "[ . 1 . 2]" 1
304 1 34 GLU HA 1 35 ALA H 3.500 . 3.500 2.687 2.203 3.583 0.083 4 0 "[ . 1 . 2]" 1
305 1 35 ALA H 1 35 ALA MB 2.700 . 3.700 2.324 1.951 2.815 . 0 0 "[ . 1 . 2]" 1
306 1 34 GLU QB 1 35 ALA H 3.500 . 4.500 3.390 1.902 4.076 . 0 0 "[ . 1 . 2]" 1
307 1 35 ALA HA 1 36 PRO QD 3.500 . 4.500 2.398 1.922 3.531 . 0 0 "[ . 1 . 2]" 1
308 1 36 PRO HA 1 36 PRO QG 3.500 . 4.500 3.512 3.508 3.517 . 0 0 "[ . 1 . 2]" 1
309 1 36 PRO HA 1 36 PRO QD 3.500 . 4.500 3.410 3.387 3.446 . 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 9
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 4 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 0.000 0.000 . 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 4 CYS SG 1 19 CYS SG 2.020 . 2.040 2.020 2.018 2.023 . 0 0 "[ . 1 . 2]" 2
2 1 4 CYS SG 1 19 CYS CB 2.990 2.490 3.490 3.032 3.016 3.052 . 0 0 "[ . 1 . 2]" 2
3 1 4 CYS CB 1 19 CYS SG 2.990 2.490 3.490 3.032 3.022 3.046 . 0 0 "[ . 1 . 2]" 2
4 1 11 CYS SG 1 24 CYS SG 2.020 . 2.040 2.019 2.018 2.020 . 0 0 "[ . 1 . 2]" 2
5 1 11 CYS SG 1 24 CYS CB 2.990 2.490 3.490 3.026 3.016 3.037 . 0 0 "[ . 1 . 2]" 2
6 1 11 CYS CB 1 24 CYS SG 2.990 2.490 3.490 3.016 3.005 3.027 . 0 0 "[ . 1 . 2]" 2
7 1 18 CYS SG 1 31 CYS SG 2.020 . 2.040 2.019 2.016 2.027 . 0 0 "[ . 1 . 2]" 2
8 1 18 CYS SG 1 31 CYS CB 2.990 2.490 3.490 3.022 3.013 3.058 . 0 0 "[ . 1 . 2]" 2
9 1 18 CYS CB 1 31 CYS SG 2.990 2.490 3.490 3.021 3.003 3.064 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 15.191
_Distance_constraint_stats_list.Viol_max 0.112
_Distance_constraint_stats_list.Viol_rms 0.0158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0422
_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 9 TRP 0.760 0.112 9 0 "[ . 1 . 2]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 CYS 0.760 0.112 9 0 "[ . 1 . 2]"
1 32 ALA 0.000 0.000 . 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 23 ALA O 1 32 ALA H 1.800 . 2.300 2.097 2.010 2.187 . 0 0 "[ . 1 . 2]" 3
2 1 23 ALA O 1 32 ALA N 2.800 2.400 3.300 2.950 2.841 3.071 . 0 0 "[ . 1 . 2]" 3
3 1 23 ALA H 1 32 ALA O 1.800 . 2.300 1.809 1.677 1.981 . 0 0 "[ . 1 . 2]" 3
4 1 23 ALA N 1 32 ALA O 2.800 2.400 3.300 2.745 2.619 2.934 . 0 0 "[ . 1 . 2]" 3
5 1 9 TRP O 1 31 CYS H 1.800 . 2.300 1.700 1.594 1.804 . 0 0 "[ . 1 . 2]" 3
6 1 9 TRP O 1 31 CYS N 2.800 2.400 3.300 2.608 2.500 2.741 . 0 0 "[ . 1 . 2]" 3
7 1 9 TRP H 1 31 CYS O 1.800 . 2.300 2.334 2.254 2.412 0.112 9 0 "[ . 1 . 2]" 3
8 1 9 TRP N 1 31 CYS O 2.800 2.400 3.300 3.169 3.058 3.250 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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