NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
586119 |
2mjc   |
19716 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mjc
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 344
_Distance_constraint_stats_list.Viol_count 514
_Distance_constraint_stats_list.Viol_total 648.635
_Distance_constraint_stats_list.Viol_max 0.496
_Distance_constraint_stats_list.Viol_rms 0.0402
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0084
_Distance_constraint_stats_list.Viol_average_violations_only 0.0841
_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 1.623 0.262 8 0 "[ . 1 .]"
1 3 VAL 6.668 0.289 6 0 "[ . 1 .]"
1 4 SER 5.405 0.274 14 0 "[ . 1 .]"
1 5 CYS 9.472 0.289 6 0 "[ . 1 .]"
1 6 ARG 1.209 0.155 15 0 "[ . 1 .]"
1 7 ILE 1.121 0.095 14 0 "[ . 1 .]"
1 8 CYS 5.092 0.190 14 0 "[ . 1 .]"
1 9 LYS 6.066 0.190 14 0 "[ . 1 .]"
1 10 GLY 0.047 0.019 9 0 "[ . 1 .]"
1 11 ASP 0.949 0.167 10 0 "[ . 1 .]"
1 12 HIS 4.366 0.335 10 0 "[ . 1 .]"
1 13 TRP 3.491 0.335 10 0 "[ . 1 .]"
1 14 THR 0.207 0.033 14 0 "[ . 1 .]"
1 15 THR 0.461 0.140 7 0 "[ . 1 .]"
1 16 ARG 1.326 0.168 6 0 "[ . 1 .]"
1 17 CYS 1.998 0.155 15 0 "[ . 1 .]"
1 18 PRO 0.020 0.020 14 0 "[ . 1 .]"
1 19 TYR 0.776 0.114 12 0 "[ . 1 .]"
1 20 LYS 3.790 0.222 3 0 "[ . 1 .]"
1 21 ASP 13.859 0.496 14 0 "[ . 1 .]"
1 22 THR 5.820 0.270 9 0 "[ . 1 .]"
1 23 LEU 0.068 0.041 5 0 "[ . 1 .]"
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 ILE HA 1 2 ILE MD 2.900 . 4.000 2.346 1.938 3.034 . 0 0 "[ . 1 .]" 1
2 1 2 ILE HA 1 2 ILE HB 2.900 . 4.000 2.789 2.420 3.028 . 0 0 "[ . 1 .]" 1
3 1 2 ILE HA 1 2 ILE MD 3.650 . 5.500 3.122 2.092 3.842 . 0 0 "[ . 1 .]" 1
4 1 2 ILE HA 1 2 ILE QG 3.650 . 5.500 2.600 2.256 3.138 . 0 0 "[ . 1 .]" 1
5 1 2 ILE HA 1 2 ILE MG 2.900 . 4.000 2.725 2.232 3.217 . 0 0 "[ . 1 .]" 1
6 1 3 VAL HA 1 3 VAL HB 2.900 . 4.000 2.433 2.427 2.438 . 0 0 "[ . 1 .]" 1
7 1 4 SER HA 1 4 SER QB 2.400 . 3.000 2.256 2.175 2.302 . 0 0 "[ . 1 .]" 1
8 1 5 CYS HA 1 5 CYS HB3 2.400 . 3.000 3.014 3.007 3.025 0.025 12 0 "[ . 1 .]" 1
9 1 5 CYS HA 1 5 CYS HB2 2.400 . 3.000 2.545 2.380 2.599 . 0 0 "[ . 1 .]" 1
10 1 6 ARG HA 1 6 ARG QB 2.400 . 3.000 2.365 2.183 2.526 . 0 0 "[ . 1 .]" 1
11 1 6 ARG HA 1 6 ARG QD 3.650 . 5.500 3.878 2.303 4.546 . 0 0 "[ . 1 .]" 1
12 1 6 ARG QB 1 6 ARG QD 2.900 . 4.000 2.271 2.115 2.648 . 0 0 "[ . 1 .]" 1
13 1 6 ARG HA 1 6 ARG QG 3.650 . 5.500 2.640 2.259 3.311 . 0 0 "[ . 1 .]" 1
14 1 7 ILE QG 1 7 ILE MG 2.900 . 4.000 2.239 2.061 2.288 . 0 0 "[ . 1 .]" 1
15 1 7 ILE HA 1 7 ILE MG 2.900 . 4.000 2.280 2.264 2.312 . 0 0 "[ . 1 .]" 1
16 1 7 ILE HA 1 7 ILE QG 2.900 . 4.000 2.480 2.323 2.564 . 0 0 "[ . 1 .]" 1
17 1 7 ILE HB 1 7 ILE MG 2.400 . 3.000 2.145 2.142 2.149 . 0 0 "[ . 1 .]" 1
18 1 7 ILE HA 1 7 ILE MD 3.650 . 5.500 3.835 3.359 3.887 . 0 0 "[ . 1 .]" 1
19 1 7 ILE HB 1 7 ILE MD 2.900 . 4.000 2.257 2.230 2.334 . 0 0 "[ . 1 .]" 1
20 1 8 CYS HA 1 8 CYS HB2 2.400 . 3.000 2.406 2.369 2.439 . 0 0 "[ . 1 .]" 1
21 1 8 CYS HA 1 8 CYS HB3 2.400 . 3.000 2.513 2.476 2.548 . 0 0 "[ . 1 .]" 1
22 1 9 LYS HA 1 9 LYS QD 3.650 . 5.500 3.778 2.142 4.285 . 0 0 "[ . 1 .]" 1
23 1 9 LYS HA 1 9 LYS HB3 2.400 . 3.000 2.372 2.346 2.433 . 0 0 "[ . 1 .]" 1
24 1 9 LYS HA 1 9 LYS HB2 2.400 . 3.000 3.017 3.011 3.026 0.026 14 0 "[ . 1 .]" 1
25 1 9 LYS HA 1 9 LYS QG 2.900 . 4.000 2.568 2.467 3.099 . 0 0 "[ . 1 .]" 1
26 1 11 ASP HA 1 11 ASP QB 2.400 . 3.000 2.266 2.185 2.486 . 0 0 "[ . 1 .]" 1
27 1 12 HIS HA 1 12 HIS HB3 2.400 . 3.000 2.355 2.306 2.394 . 0 0 "[ . 1 .]" 1
28 1 12 HIS HA 1 12 HIS HB2 2.400 . 3.000 2.598 2.540 2.710 . 0 0 "[ . 1 .]" 1
29 1 13 TRP HA 1 13 TRP HB3 2.400 . 3.000 2.565 2.534 2.600 . 0 0 "[ . 1 .]" 1
30 1 13 TRP HA 1 13 TRP HB2 2.900 . 4.000 3.020 3.017 3.024 . 0 0 "[ . 1 .]" 1
31 1 14 THR HA 1 14 THR MG 2.900 . 4.000 2.315 2.222 2.525 . 0 0 "[ . 1 .]" 1
32 1 14 THR HA 1 14 THR HB 2.900 . 4.000 2.680 2.346 3.024 . 0 0 "[ . 1 .]" 1
33 1 14 THR HB 1 14 THR MG 2.400 . 3.000 2.146 2.141 2.149 . 0 0 "[ . 1 .]" 1
34 1 5 CYS HA 1 14 THR MG 3.650 . 5.500 3.239 2.177 4.560 . 0 0 "[ . 1 .]" 1
35 1 15 THR HA 1 15 THR HB 2.400 . 3.000 2.671 2.305 3.023 0.023 12 0 "[ . 1 .]" 1
36 1 15 THR HB 1 15 THR MG 2.400 . 3.000 2.144 2.135 2.147 . 0 0 "[ . 1 .]" 1
37 1 15 THR HA 1 15 THR MG 2.400 . 3.000 2.426 2.228 3.140 0.140 7 0 "[ . 1 .]" 1
38 1 16 ARG HA 1 16 ARG QG 3.650 . 4.000 3.261 3.220 3.307 . 0 0 "[ . 1 .]" 1
39 1 16 ARG HA 1 16 ARG HB3 2.900 . 3.000 2.366 2.304 2.531 . 0 0 "[ . 1 .]" 1
40 1 16 ARG HA 1 16 ARG HB2 2.900 . 3.000 2.598 2.396 2.706 . 0 0 "[ . 1 .]" 1
41 1 16 ARG HB2 1 16 ARG QD 3.650 . 5.500 2.543 2.311 3.111 . 0 0 "[ . 1 .]" 1
42 1 16 ARG HA 1 16 ARG QD 3.650 . 5.500 4.488 4.254 4.537 . 0 0 "[ . 1 .]" 1
43 1 16 ARG HB3 1 16 ARG QD 3.650 . 5.500 2.814 2.309 3.107 . 0 0 "[ . 1 .]" 1
44 1 17 CYS HA 1 17 CYS HB3 2.900 . 3.000 3.021 3.015 3.027 0.027 2 0 "[ . 1 .]" 1
45 1 17 CYS HA 1 17 CYS HB2 2.900 . 3.000 2.406 2.370 2.490 . 0 0 "[ . 1 .]" 1
46 1 17 CYS HA 1 18 PRO QD 2.900 . 3.000 2.094 2.084 2.169 . 0 0 "[ . 1 .]" 1
47 1 18 PRO HA 1 18 PRO QB 2.400 . 3.000 2.205 2.198 2.259 . 0 0 "[ . 1 .]" 1
48 1 18 PRO HA 1 18 PRO QB 2.400 . 3.000 2.179 2.172 2.181 . 0 0 "[ . 1 .]" 1
49 1 18 PRO HA 1 18 PRO QG 3.650 . 5.500 3.469 2.818 3.529 . 0 0 "[ . 1 .]" 1
50 1 18 PRO HA 1 18 PRO QD 3.650 . 5.500 3.425 3.287 3.491 . 0 0 "[ . 1 .]" 1
51 1 19 TYR HA 1 19 TYR HB2 2.900 . 4.000 3.028 3.026 3.031 . 0 0 "[ . 1 .]" 1
52 1 19 TYR HA 1 19 TYR HB3 2.900 . 3.000 2.449 2.416 2.500 . 0 0 "[ . 1 .]" 1
53 1 20 LYS HA 1 20 LYS QG 3.650 . 5.500 3.436 3.349 3.490 . 0 0 "[ . 1 .]" 1
54 1 21 ASP HA 1 21 ASP HB2 2.900 . 3.000 2.328 2.310 2.343 . 0 0 "[ . 1 .]" 1
55 1 21 ASP HA 1 21 ASP HB3 2.900 . 4.000 2.591 2.563 2.626 . 0 0 "[ . 1 .]" 1
56 1 22 THR HA 1 22 THR MG 2.900 . 4.000 2.696 2.298 3.197 . 0 0 "[ . 1 .]" 1
57 1 23 LEU HA 1 23 LEU MD2 3.650 . 4.000 3.166 2.143 3.835 . 0 0 "[ . 1 .]" 1
58 1 4 SER HA 1 5 CYS HB3 3.650 . 5.500 4.698 4.369 4.798 . 0 0 "[ . 1 .]" 1
59 1 4 SER HA 1 5 CYS HB2 3.650 . 5.500 4.362 4.270 4.671 . 0 0 "[ . 1 .]" 1
60 1 7 ILE MG 1 19 TYR HB3 3.650 . 5.500 3.161 2.113 4.136 . 0 0 "[ . 1 .]" 1
61 1 7 ILE MG 1 8 CYS HB2 3.650 . 5.500 4.756 4.552 5.200 . 0 0 "[ . 1 .]" 1
62 1 7 ILE MG 1 8 CYS HB3 3.650 . 5.500 3.270 3.027 3.790 . 0 0 "[ . 1 .]" 1
63 1 7 ILE MG 1 8 CYS HA 3.650 . 5.500 4.046 3.916 4.238 . 0 0 "[ . 1 .]" 1
64 1 8 CYS HA 1 9 LYS QG 3.650 . 5.500 3.452 3.325 3.805 . 0 0 "[ . 1 .]" 1
65 1 14 THR MG 1 15 THR HA 3.650 . 5.500 4.793 3.680 5.488 . 0 0 "[ . 1 .]" 1
66 1 17 CYS HA 1 18 PRO QG 3.650 . 5.500 4.029 4.017 4.127 . 0 0 "[ . 1 .]" 1
67 1 19 TYR HB3 1 20 LYS QD 3.650 . 5.500 5.465 5.220 5.614 0.114 12 0 "[ . 1 .]" 1
68 1 2 ILE MG 1 4 SER QB 3.650 . 5.500 4.109 3.538 5.027 . 0 0 "[ . 1 .]" 1
69 1 12 HIS HB2 1 16 ARG HB2 3.650 . 5.500 3.334 2.813 4.607 . 0 0 "[ . 1 .]" 1
70 1 12 HIS HB3 1 16 ARG HB3 3.650 . 5.500 5.552 5.511 5.668 0.168 6 0 "[ . 1 .]" 1
71 1 12 HIS HB2 1 16 ARG HB3 3.650 . 5.500 2.265 2.070 2.319 . 0 0 "[ . 1 .]" 1
72 1 13 TRP HB3 1 15 THR MG 3.650 . 5.500 4.193 2.723 5.412 . 0 0 "[ . 1 .]" 1
73 1 13 TRP HB2 1 16 ARG HB3 3.650 . 5.500 2.321 2.185 3.044 . 0 0 "[ . 1 .]" 1
74 1 13 TRP HB2 1 16 ARG HB3 3.650 . 5.500 4.596 3.962 4.713 . 0 0 "[ . 1 .]" 1
75 1 13 TRP HB2 1 16 ARG QG 3.650 . 5.500 2.333 2.189 3.084 . 0 0 "[ . 1 .]" 1
76 1 13 TRP HB3 1 16 ARG QG 3.650 . 5.500 3.639 3.334 4.490 . 0 0 "[ . 1 .]" 1
77 1 14 THR MG 1 17 CYS HB2 3.650 . 5.500 3.953 3.527 4.512 . 0 0 "[ . 1 .]" 1
78 1 14 THR HA 1 17 CYS HB3 3.650 . 5.500 3.361 2.809 4.188 . 0 0 "[ . 1 .]" 1
79 1 14 THR HA 1 17 CYS HB2 3.650 . 5.500 2.509 2.347 2.838 . 0 0 "[ . 1 .]" 1
80 1 14 THR MG 1 17 CYS HB3 3.650 . 5.500 4.423 3.628 5.017 . 0 0 "[ . 1 .]" 1
81 1 17 CYS HB2 1 20 LYS QB 3.650 . 5.500 4.713 4.419 5.056 . 0 0 "[ . 1 .]" 1
82 1 17 CYS HB3 1 20 LYS QD 3.650 . 5.500 4.875 3.559 5.546 0.046 7 0 "[ . 1 .]" 1
83 1 17 CYS HB3 1 20 LYS QB 3.650 . 5.500 3.107 2.770 3.432 . 0 0 "[ . 1 .]" 1
84 1 17 CYS HB3 1 20 LYS QG 3.650 . 5.500 4.299 3.555 5.392 . 0 0 "[ . 1 .]" 1
85 1 19 TYR HA 1 22 THR MG 3.650 . 5.500 5.356 4.817 5.520 0.020 5 0 "[ . 1 .]" 1
86 1 3 VAL MG2 1 12 HIS HA 3.650 . 5.500 2.463 2.206 4.249 . 0 0 "[ . 1 .]" 1
87 1 3 VAL MG1 1 12 HIS HA 3.650 . 5.500 3.776 2.360 4.505 . 0 0 "[ . 1 .]" 1
88 1 3 VAL MG2 1 13 TRP HA 3.650 . 5.500 2.825 2.238 3.131 . 0 0 "[ . 1 .]" 1
89 1 3 VAL MG1 1 13 TRP HA 3.650 . 5.500 5.279 3.510 5.527 0.027 11 0 "[ . 1 .]" 1
90 1 5 CYS HB2 1 14 THR HA 3.650 . 5.500 4.534 3.307 5.450 . 0 0 "[ . 1 .]" 1
91 1 5 CYS HB3 1 14 THR HA 3.650 . 5.500 5.172 4.428 5.533 0.033 14 0 "[ . 1 .]" 1
92 1 5 CYS HB3 1 10 GLY QA 3.650 . 5.500 4.197 3.860 4.554 . 0 0 "[ . 1 .]" 1
93 1 5 CYS HA 1 14 THR HA 3.650 . 5.500 3.571 2.521 4.546 . 0 0 "[ . 1 .]" 1
94 1 5 CYS HA 1 13 TRP HA 3.650 . 5.500 3.440 2.625 5.325 . 0 0 "[ . 1 .]" 1
95 1 5 CYS HB2 1 10 GLY QA 3.650 . 5.500 4.063 3.594 4.650 . 0 0 "[ . 1 .]" 1
96 1 6 ARG QB 1 14 THR MG 3.650 . 4.000 2.367 1.837 3.793 . 0 0 "[ . 1 .]" 1
97 1 6 ARG QD 1 14 THR MG 3.650 . 5.500 2.916 2.186 4.116 . 0 0 "[ . 1 .]" 1
98 1 7 ILE MD 1 17 CYS HB3 3.650 . 5.500 2.541 2.273 3.622 . 0 0 "[ . 1 .]" 1
99 1 7 ILE MG 1 19 TYR HB2 3.650 . 5.500 2.874 2.125 3.724 . 0 0 "[ . 1 .]" 1
100 1 7 ILE MD 1 14 THR MG 2.900 . 4.000 3.169 2.204 3.800 . 0 0 "[ . 1 .]" 1
101 1 7 ILE MD 1 14 THR HA 3.650 . 5.500 3.442 2.708 4.495 . 0 0 "[ . 1 .]" 1
102 1 7 ILE MD 1 17 CYS HB2 3.650 . 5.500 3.029 2.497 3.742 . 0 0 "[ . 1 .]" 1
103 1 7 ILE MG 1 20 LYS HA 3.650 . 5.500 3.660 2.306 4.416 . 0 0 "[ . 1 .]" 1
104 1 7 ILE HA 1 14 THR MG 3.650 . 5.500 5.317 4.804 5.520 0.020 10 0 "[ . 1 .]" 1
105 1 7 ILE MD 1 20 LYS HA 2.900 . 4.000 2.388 2.174 3.390 . 0 0 "[ . 1 .]" 1
106 1 7 ILE HB 1 14 THR MG 3.650 . 5.500 4.664 4.054 5.010 . 0 0 "[ . 1 .]" 1
107 1 7 ILE MG 1 14 THR MG 3.650 . 5.500 5.161 4.442 5.519 0.019 12 0 "[ . 1 .]" 1
108 1 8 CYS HB3 1 19 TYR HB2 3.650 . 5.500 3.694 2.975 3.945 . 0 0 "[ . 1 .]" 1
109 1 7 ILE HB 1 8 CYS HA 3.650 . 5.500 4.663 4.483 4.754 . 0 0 "[ . 1 .]" 1
110 1 7 ILE HB 1 17 CYS HB2 3.650 . 5.500 4.216 3.853 4.915 . 0 0 "[ . 1 .]" 1
111 1 7 ILE HB 1 17 CYS HB3 3.650 . 5.500 4.387 4.077 5.075 . 0 0 "[ . 1 .]" 1
112 1 7 ILE HB 1 8 CYS HB2 3.650 . 5.500 5.239 5.085 5.327 . 0 0 "[ . 1 .]" 1
113 1 4 SER QB 1 9 LYS HA 3.650 . 5.500 3.772 3.370 4.031 . 0 0 "[ . 1 .]" 1
114 1 7 ILE MG 1 22 THR HB 3.650 . 5.500 4.355 3.087 5.507 0.007 6 0 "[ . 1 .]" 1
115 1 7 ILE HA 1 8 CYS HA 3.650 . 5.500 4.585 4.576 4.598 . 0 0 "[ . 1 .]" 1
116 1 6 ARG QB 1 7 ILE HA 3.650 . 5.500 4.506 4.349 4.761 . 0 0 "[ . 1 .]" 1
117 1 7 ILE QG 1 14 THR MG 3.650 . 5.500 3.075 2.261 4.130 . 0 0 "[ . 1 .]" 1
118 1 3 VAL HA 1 4 SER HA 3.650 . 5.500 4.387 4.337 4.405 . 0 0 "[ . 1 .]" 1
119 1 2 ILE H 1 2 ILE HA 2.900 . 4.000 2.871 2.314 2.940 . 0 0 "[ . 1 .]" 1
120 1 2 ILE H 1 2 ILE HB 2.400 . 3.000 2.915 2.471 3.262 0.262 8 0 "[ . 1 .]" 1
121 1 3 VAL H 1 3 VAL HA 2.400 . 3.000 2.909 2.892 2.967 . 0 0 "[ . 1 .]" 1
122 1 3 VAL H 1 3 VAL MG2 3.650 . 5.500 3.767 3.757 3.805 . 0 0 "[ . 1 .]" 1
123 1 3 VAL H 1 3 VAL HB 2.400 . 3.000 2.775 2.710 3.007 0.007 14 0 "[ . 1 .]" 1
124 1 3 VAL H 1 3 VAL MG1 2.400 . 3.000 1.788 1.780 1.796 0.020 10 0 "[ . 1 .]" 1
125 1 4 SER H 1 4 SER HA 2.900 . 4.000 2.903 2.879 2.957 . 0 0 "[ . 1 .]" 1
126 1 5 CYS H 1 5 CYS HB2 2.400 . 3.000 2.414 2.284 2.804 . 0 0 "[ . 1 .]" 1
127 1 5 CYS H 1 5 CYS HB3 2.400 . 3.000 2.669 2.320 2.797 . 0 0 "[ . 1 .]" 1
128 1 5 CYS H 1 5 CYS HA 2.400 . 3.000 2.841 2.806 2.886 . 0 0 "[ . 1 .]" 1
129 1 6 ARG H 1 6 ARG QB 2.400 . 3.000 2.687 2.452 2.912 . 0 0 "[ . 1 .]" 1
130 1 6 ARG H 1 6 ARG HA 2.400 . 3.000 2.965 2.930 2.979 . 0 0 "[ . 1 .]" 1
131 1 6 ARG H 1 6 ARG QD 3.650 . 5.500 4.374 3.738 4.869 . 0 0 "[ . 1 .]" 1
132 1 7 ILE H 1 7 ILE QG 2.900 . 4.000 2.693 2.249 3.598 . 0 0 "[ . 1 .]" 1
133 1 7 ILE H 1 7 ILE HA 2.400 . 3.000 2.951 2.922 2.969 . 0 0 "[ . 1 .]" 1
134 1 7 ILE H 1 7 ILE MG 3.650 . 5.500 3.869 3.770 3.983 . 0 0 "[ . 1 .]" 1
135 1 8 CYS H 1 8 CYS HA 2.900 . 4.000 2.957 2.942 2.964 . 0 0 "[ . 1 .]" 1
136 1 8 CYS H 1 8 CYS HB2 2.900 . 4.000 3.844 3.793 3.901 . 0 0 "[ . 1 .]" 1
137 1 8 CYS H 1 8 CYS HB3 2.400 . 3.000 3.086 3.026 3.114 0.114 1 0 "[ . 1 .]" 1
138 1 9 LYS H 1 9 LYS HB2 2.900 . 4.000 3.678 3.569 3.741 . 0 0 "[ . 1 .]" 1
139 1 9 LYS H 1 9 LYS QD 3.650 . 5.500 4.318 2.299 4.616 . 0 0 "[ . 1 .]" 1
140 1 9 LYS H 1 9 LYS QG 2.400 . 3.000 2.585 2.445 2.818 . 0 0 "[ . 1 .]" 1
141 1 9 LYS H 1 9 LYS HB3 2.900 . 4.000 3.985 3.896 4.016 0.016 14 0 "[ . 1 .]" 1
142 1 9 LYS H 1 9 LYS HA 2.400 . 3.000 2.289 2.283 2.299 . 0 0 "[ . 1 .]" 1
143 1 10 GLY H 1 10 GLY QA 2.400 . 3.000 2.271 2.238 2.364 . 0 0 "[ . 1 .]" 1
144 1 11 ASP H 1 11 ASP HB3 2.400 . 3.000 3.042 2.825 3.167 0.167 10 0 "[ . 1 .]" 1
145 1 11 ASP H 1 11 ASP HA 2.400 . 3.000 2.953 2.905 2.973 . 0 0 "[ . 1 .]" 1
146 1 12 HIS H 1 12 HIS HA 2.900 . 4.000 2.812 2.783 2.895 . 0 0 "[ . 1 .]" 1
147 1 12 HIS H 1 12 HIS HB2 3.650 . 5.500 3.967 3.761 4.008 . 0 0 "[ . 1 .]" 1
148 1 12 HIS H 1 12 HIS HB3 3.650 . 5.500 3.725 3.615 3.840 . 0 0 "[ . 1 .]" 1
149 1 12 HIS H 1 12 HIS HD2 3.650 . 5.500 3.650 3.183 3.886 . 0 0 "[ . 1 .]" 1
150 1 13 TRP H 1 13 TRP HA 2.900 . 4.000 2.811 2.765 2.942 . 0 0 "[ . 1 .]" 1
151 1 13 TRP H 1 13 TRP HB3 2.900 . 4.000 3.577 3.547 3.594 . 0 0 "[ . 1 .]" 1
152 1 15 THR H 1 15 THR HA 2.900 . 4.000 2.827 2.720 2.896 . 0 0 "[ . 1 .]" 1
153 1 15 THR H 1 15 THR MG 2.900 . 4.000 2.708 1.752 3.765 0.048 7 0 "[ . 1 .]" 1
154 1 16 ARG H 1 16 ARG HA 2.400 . 3.000 2.940 2.926 2.970 . 0 0 "[ . 1 .]" 1
155 1 16 ARG H 1 16 ARG QD 3.650 . 5.500 3.787 3.411 4.141 . 0 0 "[ . 1 .]" 1
156 1 16 ARG H 1 16 ARG HB2 2.900 . 4.000 3.627 3.497 3.768 . 0 0 "[ . 1 .]" 1
157 1 17 CYS H 1 17 CYS HB2 2.900 . 4.000 2.833 2.680 3.040 . 0 0 "[ . 1 .]" 1
158 1 17 CYS H 1 17 CYS HB3 2.900 . 4.000 2.414 2.326 2.669 . 0 0 "[ . 1 .]" 1
159 1 19 TYR H 1 19 TYR HB3 3.650 . 5.500 3.885 3.635 3.933 . 0 0 "[ . 1 .]" 1
160 1 19 TYR H 1 19 TYR HB2 2.900 . 4.000 2.840 2.472 2.912 . 0 0 "[ . 1 .]" 1
161 1 19 TYR H 1 19 TYR QD 3.650 . 5.500 3.502 2.471 3.698 . 0 0 "[ . 1 .]" 1
162 1 20 LYS H 1 20 LYS QG 2.400 . 3.000 2.177 1.735 3.222 0.222 3 0 "[ . 1 .]" 1
163 1 20 LYS H 1 20 LYS QB 2.400 . 3.000 2.731 2.389 2.944 . 0 0 "[ . 1 .]" 1
164 1 20 LYS H 1 20 LYS HA 2.400 . 3.000 2.878 2.834 2.910 . 0 0 "[ . 1 .]" 1
165 1 21 ASP H 1 21 ASP HA 2.400 . 3.000 2.782 2.765 2.828 . 0 0 "[ . 1 .]" 1
166 1 21 ASP H 1 21 ASP HB2 2.400 . 3.000 3.464 3.451 3.496 0.496 14 0 "[ . 1 .]" 1
167 1 21 ASP H 1 21 ASP HB3 2.400 . 3.000 2.189 2.155 2.285 . 0 0 "[ . 1 .]" 1
168 1 22 THR H 1 22 THR HA 2.900 . 4.000 2.908 2.890 2.969 . 0 0 "[ . 1 .]" 1
169 1 22 THR H 1 22 THR MG 2.900 . 4.000 2.067 1.783 2.313 0.017 5 0 "[ . 1 .]" 1
170 1 2 ILE HA 1 3 VAL H 2.400 . 3.000 2.317 2.129 2.678 . 0 0 "[ . 1 .]" 1
171 1 2 ILE MD 1 3 VAL H 2.900 . 4.000 3.452 2.786 3.966 . 0 0 "[ . 1 .]" 1
172 1 2 ILE QG 1 3 VAL H 3.650 . 5.500 3.878 2.936 4.881 . 0 0 "[ . 1 .]" 1
173 1 2 ILE H 1 3 VAL HA 3.650 . 5.500 4.819 4.213 5.544 0.044 8 0 "[ . 1 .]" 1
174 1 2 ILE H 1 3 VAL MG1 3.650 . 5.500 5.059 4.081 5.442 . 0 0 "[ . 1 .]" 1
175 1 2 ILE H 1 3 VAL H 2.900 . 4.000 3.800 2.750 4.092 0.092 1 0 "[ . 1 .]" 1
176 1 3 VAL HB 1 4 SER H 2.900 . 4.000 4.111 4.062 4.138 0.138 3 0 "[ . 1 .]" 1
177 1 3 VAL MG2 1 4 SER H 3.650 . 5.500 2.482 2.337 2.549 . 0 0 "[ . 1 .]" 1
178 1 3 VAL MG1 1 4 SER H 3.650 . 5.500 3.954 3.886 3.994 . 0 0 "[ . 1 .]" 1
179 1 3 VAL H 1 4 SER H 3.650 . 5.500 4.496 4.416 4.531 . 0 0 "[ . 1 .]" 1
180 1 3 VAL HA 1 4 SER H 2.400 . 3.000 2.099 2.081 2.146 . 0 0 "[ . 1 .]" 1
181 1 4 SER H 1 5 CYS H 3.650 . 5.500 4.029 3.947 4.392 . 0 0 "[ . 1 .]" 1
182 1 4 SER HA 1 5 CYS H 2.400 . 3.000 2.075 2.067 2.084 . 0 0 "[ . 1 .]" 1
183 1 4 SER QB 1 5 CYS H 2.400 . 3.000 3.250 3.225 3.274 0.274 14 0 "[ . 1 .]" 1
184 1 5 CYS H 1 9 LYS H 3.650 . 4.000 4.062 4.012 4.106 0.106 15 0 "[ . 1 .]" 1
185 1 5 CYS HA 1 6 ARG H 2.400 . 3.000 2.534 2.345 2.874 . 0 0 "[ . 1 .]" 1
186 1 5 CYS H 1 6 ARG H 3.650 . 5.500 4.580 4.432 4.638 . 0 0 "[ . 1 .]" 1
187 1 5 CYS HB3 1 6 ARG H 3.650 . 5.500 3.211 2.464 3.892 . 0 0 "[ . 1 .]" 1
188 1 5 CYS HB2 1 6 ARG H 2.900 . 4.000 3.790 3.509 4.005 0.005 5 0 "[ . 1 .]" 1
189 1 5 CYS H 1 6 ARG HA 3.650 . 5.500 5.450 5.371 5.510 0.010 10 0 "[ . 1 .]" 1
190 1 6 ARG H 1 7 ILE HA 3.650 . 5.500 4.654 4.450 4.909 . 0 0 "[ . 1 .]" 1
191 1 6 ARG H 1 7 ILE H 2.400 . 3.000 2.131 1.784 2.715 0.016 14 0 "[ . 1 .]" 1
192 1 6 ARG HA 1 7 ILE H 2.900 . 4.000 3.133 2.864 3.417 . 0 0 "[ . 1 .]" 1
193 1 6 ARG H 1 7 ILE MD 3.650 . 5.500 3.889 2.061 4.133 . 0 0 "[ . 1 .]" 1
194 1 6 ARG H 1 7 ILE MG 3.650 . 5.500 5.186 5.023 5.338 . 0 0 "[ . 1 .]" 1
195 1 6 ARG H 1 7 ILE QG 3.650 . 5.500 3.130 2.661 4.119 . 0 0 "[ . 1 .]" 1
196 1 7 ILE MG 1 8 CYS H 2.900 . 4.000 3.616 3.478 3.751 . 0 0 "[ . 1 .]" 1
197 1 7 ILE MD 1 8 CYS H 3.650 . 5.500 4.289 3.521 4.388 . 0 0 "[ . 1 .]" 1
198 1 7 ILE H 1 8 CYS HA 3.650 . 5.500 4.595 4.385 4.971 . 0 0 "[ . 1 .]" 1
199 1 7 ILE H 1 8 CYS H 2.400 . 3.000 1.947 1.790 2.270 0.010 13 0 "[ . 1 .]" 1
200 1 7 ILE HA 1 8 CYS H 3.650 . 5.500 3.523 3.509 3.544 . 0 0 "[ . 1 .]" 1
201 1 8 CYS H 1 9 LYS H 2.400 . 3.000 1.720 1.694 1.741 0.106 7 0 "[ . 1 .]" 1
202 1 8 CYS H 1 9 LYS HA 2.900 . 4.000 3.979 3.956 4.003 0.003 4 0 "[ . 1 .]" 1
203 1 8 CYS HA 1 9 LYS H 2.900 . 4.000 3.413 3.356 3.472 . 0 0 "[ . 1 .]" 1
204 1 8 CYS HB2 1 9 LYS H 3.650 . 5.500 4.210 4.103 4.303 . 0 0 "[ . 1 .]" 1
205 1 9 LYS H 1 10 GLY H 2.400 . 3.000 2.786 2.662 3.014 0.014 5 0 "[ . 1 .]" 1
206 1 9 LYS HB2 1 10 GLY H 3.650 . 5.500 4.288 4.198 4.410 . 0 0 "[ . 1 .]" 1
207 1 9 LYS HA 1 10 GLY H 2.900 . 4.000 2.701 2.452 2.821 . 0 0 "[ . 1 .]" 1
208 1 9 LYS HB3 1 10 GLY H 3.650 . 5.500 4.473 4.334 4.524 . 0 0 "[ . 1 .]" 1
209 1 10 GLY H 1 11 ASP H 3.650 . 5.500 3.801 3.402 4.382 . 0 0 "[ . 1 .]" 1
210 1 10 GLY QA 1 11 ASP H 2.400 . 3.000 2.143 2.115 2.262 . 0 0 "[ . 1 .]" 1
211 1 11 ASP H 1 12 HIS HE1 3.650 . 5.500 3.106 2.270 3.497 . 0 0 "[ . 1 .]" 1
212 1 11 ASP H 1 12 HIS H 3.650 . 5.500 3.238 2.763 3.581 . 0 0 "[ . 1 .]" 1
213 1 12 HIS H 1 13 TRP H 3.650 . 4.000 4.176 4.108 4.335 0.335 10 0 "[ . 1 .]" 1
214 1 11 ASP HA 1 12 HIS H 2.400 . 3.000 2.538 2.345 2.787 . 0 0 "[ . 1 .]" 1
215 1 12 HIS HA 1 13 TRP H 2.400 . 3.000 2.275 2.189 2.699 . 0 0 "[ . 1 .]" 1
216 1 12 HIS HB3 1 13 TRP H 2.900 . 4.000 3.758 3.256 3.970 . 0 0 "[ . 1 .]" 1
217 1 12 HIS HB2 1 13 TRP H 2.400 . 3.000 2.803 1.798 3.043 0.043 2 0 "[ . 1 .]" 1
218 1 13 TRP HA 1 14 THR H 2.900 . 4.000 2.720 2.268 3.369 . 0 0 "[ . 1 .]" 1
219 1 13 TRP H 1 14 THR H 3.650 . 5.500 4.301 3.012 4.632 . 0 0 "[ . 1 .]" 1
220 1 14 THR H 1 15 THR H 3.650 . 5.500 2.606 1.887 3.814 . 0 0 "[ . 1 .]" 1
221 1 14 THR MG 1 15 THR H 3.650 . 5.500 3.775 3.273 4.179 . 0 0 "[ . 1 .]" 1
222 1 14 THR HA 1 15 THR H 3.650 . 5.500 3.501 3.336 3.574 . 0 0 "[ . 1 .]" 1
223 1 15 THR HA 1 16 ARG H 2.900 . 4.000 3.476 3.267 3.580 . 0 0 "[ . 1 .]" 1
224 1 15 THR H 1 16 ARG H 2.900 . 4.000 2.681 2.438 2.983 . 0 0 "[ . 1 .]" 1
225 1 15 THR MG 1 16 ARG H 3.650 . 5.500 3.613 2.375 4.202 . 0 0 "[ . 1 .]" 1
226 1 16 ARG HA 1 17 CYS H 3.650 . 5.500 2.920 2.588 3.305 . 0 0 "[ . 1 .]" 1
227 1 16 ARG H 1 17 CYS HB2 3.650 . 5.500 4.471 3.949 4.873 . 0 0 "[ . 1 .]" 1
228 1 16 ARG H 1 17 CYS H 2.400 . 3.000 2.787 2.206 3.006 0.006 14 0 "[ . 1 .]" 1
229 1 16 ARG HB3 1 17 CYS H 3.650 . 5.500 3.512 2.926 3.864 . 0 0 "[ . 1 .]" 1
230 1 18 PRO QD 1 19 TYR H 2.900 . 4.000 3.189 2.545 3.578 . 0 0 "[ . 1 .]" 1
231 1 18 PRO HA 1 19 TYR H 3.650 . 5.500 3.135 2.864 3.450 . 0 0 "[ . 1 .]" 1
232 1 18 PRO QB 1 19 TYR H 3.650 . 5.500 3.340 2.646 3.665 . 0 0 "[ . 1 .]" 1
233 1 19 TYR H 1 20 LYS H 2.400 . 3.000 2.481 1.891 3.006 0.006 2 0 "[ . 1 .]" 1
234 1 19 TYR HB3 1 20 LYS H 3.650 . 5.500 4.442 4.335 4.476 . 0 0 "[ . 1 .]" 1
235 1 19 TYR HA 1 20 LYS H 2.400 . 3.000 2.827 2.509 3.078 0.078 15 0 "[ . 1 .]" 1
236 1 19 TYR H 1 20 LYS HA 3.650 . 5.500 4.251 4.096 4.785 . 0 0 "[ . 1 .]" 1
237 1 19 TYR QD 1 20 LYS H 3.650 . 5.500 4.796 4.659 4.896 . 0 0 "[ . 1 .]" 1
238 1 20 LYS H 1 21 ASP H 2.400 . 3.000 2.814 2.682 2.884 . 0 0 "[ . 1 .]" 1
239 1 20 LYS HA 1 21 ASP H 2.400 . 3.000 3.074 3.023 3.131 0.131 15 0 "[ . 1 .]" 1
240 1 20 LYS QG 1 21 ASP H 2.900 . 4.000 3.871 3.290 4.060 0.060 7 0 "[ . 1 .]" 1
241 1 20 LYS QD 1 21 ASP H 3.650 . 5.500 2.921 2.438 4.313 . 0 0 "[ . 1 .]" 1
242 1 20 LYS QB 1 21 ASP H 2.900 . 4.000 3.970 3.916 4.009 0.009 6 0 "[ . 1 .]" 1
243 1 21 ASP HA 1 22 THR H 2.400 . 3.000 3.245 3.165 3.270 0.270 9 0 "[ . 1 .]" 1
244 1 21 ASP HB2 1 22 THR H 3.650 . 5.500 4.398 4.367 4.498 . 0 0 "[ . 1 .]" 1
245 1 21 ASP HB3 1 22 THR H 2.900 . 4.000 4.115 4.093 4.174 0.174 5 0 "[ . 1 .]" 1
246 1 21 ASP H 1 22 THR H 2.400 . 3.000 2.708 2.587 2.738 . 0 0 "[ . 1 .]" 1
247 1 21 ASP H 1 22 THR HA 3.650 . 5.500 5.197 5.070 5.323 . 0 0 "[ . 1 .]" 1
248 1 22 THR H 1 23 LEU H 2.400 . 3.000 2.607 2.202 3.041 0.041 5 0 "[ . 1 .]" 1
249 1 2 ILE MD 1 4 SER H 3.650 . 5.500 4.566 4.382 4.849 . 0 0 "[ . 1 .]" 1
250 1 3 VAL HA 1 5 CYS H 3.650 . 5.500 5.772 5.751 5.789 0.289 6 0 "[ . 1 .]" 1
251 1 3 VAL MG2 1 5 CYS H 3.650 . 5.500 3.908 3.784 4.195 . 0 0 "[ . 1 .]" 1
252 1 3 VAL MG1 1 5 CYS H 3.650 . 5.500 5.011 4.315 5.271 . 0 0 "[ . 1 .]" 1
253 1 5 CYS H 1 8 CYS H 3.650 . 5.500 5.362 5.269 5.438 . 0 0 "[ . 1 .]" 1
254 1 5 CYS HA 1 7 ILE H 3.650 . 5.500 4.176 3.882 4.435 . 0 0 "[ . 1 .]" 1
255 1 5 CYS HB3 1 9 LYS H 2.400 . 3.000 1.873 1.776 2.239 0.024 6 0 "[ . 1 .]" 1
256 1 6 ARG HA 1 8 CYS H 3.650 . 5.500 4.532 4.303 4.668 . 0 0 "[ . 1 .]" 1
257 1 6 ARG H 1 9 LYS QG 3.650 . 5.500 4.783 4.439 5.506 0.006 11 0 "[ . 1 .]" 1
258 1 6 ARG H 1 8 CYS H 3.650 . 5.500 3.688 3.203 4.170 . 0 0 "[ . 1 .]" 1
259 1 6 ARG H 1 9 LYS H 3.650 . 5.500 3.852 3.326 4.300 . 0 0 "[ . 1 .]" 1
260 1 7 ILE MG 1 9 LYS H 3.650 . 5.500 5.037 4.899 5.157 . 0 0 "[ . 1 .]" 1
261 1 7 ILE MD 1 9 LYS H 3.650 . 5.500 5.491 4.495 5.595 0.095 14 0 "[ . 1 .]" 1
262 1 7 ILE HA 1 9 LYS H 3.650 . 5.500 4.781 4.552 4.957 . 0 0 "[ . 1 .]" 1
263 1 7 ILE H 1 9 LYS QG 3.650 . 5.500 3.887 3.395 4.394 . 0 0 "[ . 1 .]" 1
264 1 7 ILE H 1 9 LYS H 3.650 . 4.000 2.688 2.409 3.232 . 0 0 "[ . 1 .]" 1
265 1 8 CYS HB2 1 10 GLY H 3.650 . 5.500 4.464 4.210 5.091 . 0 0 "[ . 1 .]" 1
266 1 8 CYS H 1 10 GLY QA 3.650 . 5.500 5.344 5.141 5.519 0.019 9 0 "[ . 1 .]" 1
267 1 8 CYS H 1 10 GLY H 3.650 . 5.500 3.846 3.530 4.253 . 0 0 "[ . 1 .]" 1
268 1 9 LYS HA 1 12 HIS H 3.650 . 5.500 5.487 5.300 5.615 0.115 10 0 "[ . 1 .]" 1
269 1 10 GLY QA 1 12 HIS H 3.650 . 5.500 4.186 3.793 4.777 . 0 0 "[ . 1 .]" 1
270 1 13 TRP HB3 1 16 ARG H 2.900 . 4.000 3.946 3.712 4.108 0.108 7 0 "[ . 1 .]" 1
271 1 13 TRP HB3 1 15 THR H 2.900 . 4.000 2.844 2.392 3.703 . 0 0 "[ . 1 .]" 1
272 1 13 TRP H 1 16 ARG H 3.650 . 5.500 4.272 3.784 4.687 . 0 0 "[ . 1 .]" 1
273 1 13 TRP HA 1 16 ARG H 3.650 . 5.500 5.027 4.704 5.517 0.017 7 0 "[ . 1 .]" 1
274 1 13 TRP HB2 1 16 ARG H 2.900 . 4.000 3.218 2.836 3.760 . 0 0 "[ . 1 .]" 1
275 1 13 TRP H 1 16 ARG HB2 3.650 . 5.500 4.795 4.470 5.424 . 0 0 "[ . 1 .]" 1
276 1 13 TRP HB2 1 15 THR H 3.650 . 5.500 3.412 2.808 4.203 . 0 0 "[ . 1 .]" 1
277 1 14 THR H 1 16 ARG H 3.650 . 5.500 4.034 2.650 4.704 . 0 0 "[ . 1 .]" 1
278 1 14 THR HA 1 16 ARG H 3.650 . 5.500 4.159 3.330 4.843 . 0 0 "[ . 1 .]" 1
279 1 14 THR HA 1 17 CYS H 3.650 . 5.500 3.852 3.059 4.331 . 0 0 "[ . 1 .]" 1
280 1 17 CYS HB3 1 20 LYS H 2.900 . 4.000 4.033 3.985 4.099 0.099 15 0 "[ . 1 .]" 1
281 1 20 LYS QG 1 22 THR H 3.650 . 5.500 4.913 4.341 5.279 . 0 0 "[ . 1 .]" 1
282 1 20 LYS QD 1 22 THR H 3.650 . 5.500 4.460 4.019 5.623 0.123 2 0 "[ . 1 .]" 1
283 1 20 LYS HA 1 22 THR H 3.650 . 5.500 2.862 2.815 2.938 . 0 0 "[ . 1 .]" 1
284 1 3 VAL MG2 1 12 HIS H 3.650 . 5.500 2.663 2.073 4.128 . 0 0 "[ . 1 .]" 1
285 1 3 VAL MG1 1 12 HIS H 3.650 . 5.500 3.630 2.700 4.080 . 0 0 "[ . 1 .]" 1
286 1 3 VAL MG1 1 13 TRP H 3.650 . 5.500 4.846 2.869 5.508 0.008 10 0 "[ . 1 .]" 1
287 1 3 VAL MG2 1 13 TRP H 3.650 . 5.500 2.837 2.272 3.946 . 0 0 "[ . 1 .]" 1
288 1 5 CYS HB3 1 10 GLY H 2.400 . 3.000 2.222 1.859 2.632 . 0 0 "[ . 1 .]" 1
289 1 5 CYS H 1 11 ASP H 3.650 . 5.500 5.245 4.879 5.518 0.018 2 0 "[ . 1 .]" 1
290 1 5 CYS H 1 12 HIS H 3.650 . 4.000 3.436 3.175 3.727 . 0 0 "[ . 1 .]" 1
291 1 5 CYS H 1 10 GLY H 2.900 . 4.000 3.240 2.661 3.632 . 0 0 "[ . 1 .]" 1
292 1 5 CYS H 1 12 HIS HD2 3.650 . 5.500 4.718 4.199 5.099 . 0 0 "[ . 1 .]" 1
293 1 6 ARG H 1 17 CYS HB3 3.650 . 5.500 5.575 5.503 5.655 0.155 15 0 "[ . 1 .]" 1
294 1 6 ARG H 1 14 THR MG 2.900 . 4.000 2.341 1.785 3.572 0.015 10 0 "[ . 1 .]" 1
295 1 6 ARG H 1 14 THR HA 3.650 . 5.500 3.510 2.940 4.153 . 0 0 "[ . 1 .]" 1
296 1 7 ILE H 1 14 THR HA 3.650 . 5.500 4.889 4.266 5.336 . 0 0 "[ . 1 .]" 1
297 1 7 ILE H 1 14 THR MG 2.900 . 4.000 3.845 3.310 4.019 0.019 15 0 "[ . 1 .]" 1
298 1 7 ILE MD 1 20 LYS H 3.650 . 5.500 4.051 3.594 5.513 0.013 13 0 "[ . 1 .]" 1
299 1 12 HIS HD2 1 17 CYS H 3.650 . 5.500 4.426 3.862 5.153 . 0 0 "[ . 1 .]" 1
300 1 7 ILE MD 1 17 CYS H 3.650 . 5.500 4.497 4.195 5.229 . 0 0 "[ . 1 .]" 1
301 1 15 THR H 1 17 CYS H 3.650 . 5.500 4.322 3.700 5.258 . 0 0 "[ . 1 .]" 1
302 1 7 ILE MG 1 19 TYR H 3.650 . 5.500 4.648 4.146 5.512 0.012 13 0 "[ . 1 .]" 1
303 1 8 CYS H 1 9 LYS QG 3.650 . 5.500 3.539 3.417 3.832 . 0 0 "[ . 1 .]" 1
304 1 8 CYS H 1 9 LYS QD 3.650 . 5.500 5.326 3.482 5.580 0.080 13 0 "[ . 1 .]" 1
305 1 8 CYS H 1 9 LYS HB3 3.650 . 5.500 5.619 5.534 5.690 0.190 14 0 "[ . 1 .]" 1
306 1 8 CYS H 1 9 LYS HB2 3.650 . 5.500 5.082 4.997 5.162 . 0 0 "[ . 1 .]" 1
307 1 13 TRP H 1 16 ARG QG 3.650 . 5.500 2.507 2.289 2.752 . 0 0 "[ . 1 .]" 1
308 1 9 LYS H 1 10 GLY QA 3.650 . 5.500 4.538 4.499 4.647 . 0 0 "[ . 1 .]" 1
309 1 5 CYS HB3 1 12 HIS H 3.650 . 5.500 4.728 4.222 5.401 . 0 0 "[ . 1 .]" 1
310 1 5 CYS HB2 1 12 HIS H 3.650 . 5.500 3.292 2.766 3.825 . 0 0 "[ . 1 .]" 1
311 1 12 HIS HB3 1 12 HIS HD2 3.650 . 5.500 3.991 3.951 4.006 . 0 0 "[ . 1 .]" 1
312 1 12 HIS HB2 1 12 HIS HD2 3.650 . 5.500 3.019 2.890 3.094 . 0 0 "[ . 1 .]" 1
313 1 13 TRP HB3 1 13 TRP HE3 3.650 . 5.500 2.543 2.470 2.660 . 0 0 "[ . 1 .]" 1
314 1 13 TRP HB2 1 13 TRP HE3 3.650 . 5.500 4.042 3.916 4.170 . 0 0 "[ . 1 .]" 1
315 1 13 TRP HB2 1 13 TRP HD1 3.650 . 5.500 2.759 2.619 2.893 . 0 0 "[ . 1 .]" 1
316 1 13 TRP HB3 1 13 TRP HD1 3.650 . 5.500 3.847 3.788 3.881 . 0 0 "[ . 1 .]" 1
317 1 13 TRP HA 1 13 TRP HD1 2.900 . 4.000 3.691 3.358 4.010 0.010 15 0 "[ . 1 .]" 1
318 1 13 TRP HA 1 13 TRP HE3 2.900 . 4.000 3.606 3.117 4.018 0.018 7 0 "[ . 1 .]" 1
319 1 19 TYR HA 1 19 TYR QD 2.900 . 4.000 2.371 2.326 2.700 . 0 0 "[ . 1 .]" 1
320 1 19 TYR HA 1 19 TYR QE 3.650 . 5.500 4.426 4.342 4.530 . 0 0 "[ . 1 .]" 1
321 1 19 TYR HB3 1 19 TYR QD 2.900 . 4.000 2.600 2.471 2.641 . 0 0 "[ . 1 .]" 1
322 1 19 TYR HB2 1 19 TYR QD 2.900 . 4.000 2.325 2.319 2.364 . 0 0 "[ . 1 .]" 1
323 1 18 PRO QG 1 19 TYR QE 3.650 . 5.500 2.728 2.375 4.732 . 0 0 "[ . 1 .]" 1
324 1 18 PRO QD 1 19 TYR QD 3.650 . 5.500 3.255 2.640 3.868 . 0 0 "[ . 1 .]" 1
325 1 18 PRO QB 1 19 TYR QD 3.650 . 5.500 3.981 3.802 4.267 . 0 0 "[ . 1 .]" 1
326 1 18 PRO QB 1 19 TYR QE 3.650 . 5.500 3.735 3.451 4.387 . 0 0 "[ . 1 .]" 1
327 1 10 GLY QA 1 12 HIS HE1 3.650 . 4.000 3.166 2.379 3.583 . 0 0 "[ . 1 .]" 1
328 1 5 CYS HB2 1 12 HIS HD2 2.900 . 4.000 2.570 2.343 2.841 . 0 0 "[ . 1 .]" 1
329 1 5 CYS HB3 1 12 HIS HD2 2.900 . 4.000 3.998 3.842 4.081 0.081 14 0 "[ . 1 .]" 1
330 1 7 ILE MG 1 19 TYR QD 3.650 . 5.500 4.137 3.330 5.114 . 0 0 "[ . 1 .]" 1
331 1 8 CYS HB2 1 19 TYR HE2 3.650 . 5.500 4.558 3.727 5.426 . 0 0 "[ . 1 .]" 1
332 1 8 CYS HB2 1 19 TYR QD 2.900 . 4.000 4.012 3.976 4.027 0.027 5 0 "[ . 1 .]" 1
333 1 8 CYS HB3 1 19 TYR QD 2.900 . 4.000 3.093 2.788 3.611 . 0 0 "[ . 1 .]" 1
334 1 8 CYS HB3 1 19 TYR QE 3.650 . 5.500 4.464 3.572 5.515 0.015 11 0 "[ . 1 .]" 1
335 1 12 HIS HD2 1 17 CYS HA 2.900 . 4.000 2.664 2.409 3.144 . 0 0 "[ . 1 .]" 1
336 1 12 HIS HD2 1 18 PRO QD 3.650 . 5.500 3.520 3.120 4.393 . 0 0 "[ . 1 .]" 1
337 1 12 HIS HE1 1 18 PRO QD 3.650 . 4.000 2.892 2.426 4.020 0.020 14 0 "[ . 1 .]" 1
338 1 12 HIS HD2 1 17 CYS HB3 3.650 . 5.500 4.367 3.998 4.859 . 0 0 "[ . 1 .]" 1
339 1 12 HIS HD2 1 17 CYS HB2 3.650 . 5.500 2.743 2.338 3.349 . 0 0 "[ . 1 .]" 1
340 1 12 HIS HA 1 13 TRP HD1 3.650 . 5.500 3.446 3.045 3.926 . 0 0 "[ . 1 .]" 1
341 1 5 CYS HB2 1 12 HIS HE1 3.650 . 5.500 5.136 4.299 5.480 . 0 0 "[ . 1 .]" 1
342 1 18 PRO QG 1 19 TYR QD 3.650 . 5.500 2.879 2.410 5.065 . 0 0 "[ . 1 .]" 1
343 1 12 HIS HE1 1 17 CYS HA 3.650 . 5.500 4.444 3.880 4.713 . 0 0 "[ . 1 .]" 1
344 1 12 HIS HA 1 12 HIS HD2 3.650 . 5.500 4.424 4.336 4.642 . 0 0 "[ . 1 .]" 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 6
_Distance_constraint_stats_list.Viol_count 66
_Distance_constraint_stats_list.Viol_total 8.807
_Distance_constraint_stats_list.Viol_max 0.018
_Distance_constraint_stats_list.Viol_rms 0.0058
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0065
_Distance_constraint_stats_list.Viol_average_violations_only 0.0089
_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 5 CYS 0.233 0.018 15 0 "[ . 1 .]"
1 8 CYS 0.365 0.018 3 0 "[ . 1 .]"
1 12 HIS 0.262 0.018 3 0 "[ . 1 .]"
1 17 CYS 0.315 0.018 15 0 "[ . 1 .]"
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 8 CYS SG 1 17 CYS SG 3.900 3.600 4.200 4.201 4.088 4.218 0.018 3 0 "[ . 1 .]" 2
2 1 5 CYS SG 1 8 CYS SG 3.900 3.600 4.200 4.065 3.595 4.212 0.012 10 0 "[ . 1 .]" 2
3 1 5 CYS SG 1 17 CYS SG 3.900 3.600 4.200 3.590 3.582 3.598 0.018 15 0 "[ . 1 .]" 2
4 1 8 CYS SG 1 12 HIS NE2 3.850 3.500 4.200 3.487 3.482 3.495 0.018 3 0 "[ . 1 .]" 2
5 1 5 CYS SG 1 12 HIS NE2 3.850 3.500 4.200 4.052 3.499 4.212 0.012 3 0 "[ . 1 .]" 2
6 1 12 HIS NE2 1 17 CYS SG 3.850 3.500 4.200 3.974 3.512 4.207 0.007 4 0 "[ . 1 .]" 2
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