NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563824 |
2m9e   |
19291 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m9e
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 187
_Distance_constraint_stats_list.Viol_count 162
_Distance_constraint_stats_list.Viol_total 128.789
_Distance_constraint_stats_list.Viol_max 0.460
_Distance_constraint_stats_list.Viol_rms 0.0144
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0397
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 TRP 0.183 0.055 9 0 "[ . 1 . 2]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LYS 1.268 0.094 7 0 "[ . 1 . 2]"
1 9 ARG 1.781 0.171 10 0 "[ . 1 . 2]"
1 10 MET 0.293 0.048 6 0 "[ . 1 . 2]"
1 11 PHE 0.532 0.066 7 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.265 0.036 20 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 THR 0.630 0.066 7 0 "[ . 1 . 2]"
1 16 VAL 0.815 0.460 18 0 "[ . 1 . 2]"
1 17 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 PHE 0.645 0.065 16 0 "[ . 1 . 2]"
1 20 ASN 0.343 0.059 16 0 "[ . 1 . 2]"
1 21 HIS 0.134 0.059 16 0 "[ . 1 . 2]"
1 22 ILE 0.134 0.059 16 0 "[ . 1 . 2]"
1 23 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASN 0.617 0.065 16 0 "[ . 1 . 2]"
1 25 ALA 0.343 0.059 16 0 "[ . 1 . 2]"
1 26 SER 0.028 0.018 20 0 "[ . 1 . 2]"
1 27 GLN 0.183 0.055 9 0 "[ . 1 . 2]"
1 28 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 PRO 1.578 0.298 9 0 "[ . 1 . 2]"
1 32 SER 1.741 0.298 9 0 "[ . 1 . 2]"
1 33 GLY 0.163 0.062 16 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 6 TRP H 1 6 TRP HB2 . . 4.000 2.343 2.207 2.416 . 0 0 "[ . 1 . 2]" 1
2 1 6 TRP H 1 6 TRP HB3 . . 4.000 3.579 3.480 3.636 . 0 0 "[ . 1 . 2]" 1
3 1 7 GLU H 1 7 GLU HB2 . . 4.000 2.834 2.438 3.997 . 0 0 "[ . 1 . 2]" 1
4 1 8 LYS H 1 8 LYS HB2 . . 4.000 3.241 2.162 3.827 . 0 0 "[ . 1 . 2]" 1
5 1 8 LYS H 1 8 LYS HB3 . . 4.000 2.483 2.052 3.509 . 0 0 "[ . 1 . 2]" 1
6 1 10 MET H 1 10 MET HB2 . . 4.000 2.873 2.356 4.002 0.002 20 0 "[ . 1 . 2]" 1
7 1 11 PHE H 1 11 PHE HB2 . . 4.000 2.639 2.255 2.922 . 0 0 "[ . 1 . 2]" 1
8 1 11 PHE H 1 11 PHE HB3 . . 4.000 2.710 2.450 3.552 . 0 0 "[ . 1 . 2]" 1
9 1 13 ASN H 1 13 ASN HB2 . . 4.000 2.796 2.264 3.760 . 0 0 "[ . 1 . 2]" 1
10 1 13 ASN H 1 13 ASN HB3 . . 4.000 2.842 2.511 3.569 . 0 0 "[ . 1 . 2]" 1
11 1 16 VAL H 1 16 VAL HB . . 3.000 2.510 2.216 3.460 0.460 18 0 "[ . 1 . 2]" 1
12 1 19 PHE H 1 19 PHE HB3 . . 4.000 2.311 2.139 2.440 . 0 0 "[ . 1 . 2]" 1
13 1 19 PHE H 1 19 PHE HB2 . . 4.000 2.974 2.890 3.059 . 0 0 "[ . 1 . 2]" 1
14 1 20 ASN H 1 20 ASN HB2 . . 4.000 2.671 2.515 2.843 . 0 0 "[ . 1 . 2]" 1
15 1 20 ASN H 1 20 ASN HB3 . . 4.000 2.520 2.439 2.575 . 0 0 "[ . 1 . 2]" 1
16 1 22 ILE H 1 22 ILE HB . . 3.500 2.520 2.399 2.610 . 0 0 "[ . 1 . 2]" 1
17 1 28 PHE H 1 28 PHE HB2 . . 4.000 2.347 2.046 2.506 . 0 0 "[ . 1 . 2]" 1
18 1 28 PHE H 1 28 PHE HB3 . . 4.000 3.533 2.868 3.680 . 0 0 "[ . 1 . 2]" 1
19 1 7 GLU HA 1 7 GLU HB2 . . 3.000 2.682 2.416 2.978 . 0 0 "[ . 1 . 2]" 1
20 1 13 ASN HA 1 13 ASN HB2 . . 3.000 2.610 2.350 3.036 0.036 20 0 "[ . 1 . 2]" 1
21 1 13 ASN HA 1 13 ASN HB3 . . 3.000 2.774 2.414 3.023 0.023 12 0 "[ . 1 . 2]" 1
22 1 17 TYR HA 1 17 TYR HB2 . . 3.000 2.350 2.320 2.414 . 0 0 "[ . 1 . 2]" 1
23 1 17 TYR HA 1 17 TYR HB3 . . 3.000 2.551 2.507 2.579 . 0 0 "[ . 1 . 2]" 1
24 1 9 ARG H 1 9 ARG HG2 . . 4.500 3.456 3.180 4.671 0.171 10 0 "[ . 1 . 2]" 1
25 1 9 ARG H 1 9 ARG HG3 . . 4.500 4.478 4.364 4.544 0.044 1 0 "[ . 1 . 2]" 1
26 1 17 TYR H 1 17 TYR QD . . 4.000 2.625 2.482 2.762 . 0 0 "[ . 1 . 2]" 1
27 1 17 TYR H 1 17 TYR QE . . 5.000 4.447 4.283 4.501 . 0 0 "[ . 1 . 2]" 1
28 1 17 TYR HB2 1 17 TYR QD . . 3.500 2.404 2.348 2.466 . 0 0 "[ . 1 . 2]" 1
29 1 17 TYR HB3 1 17 TYR QD . . 3.500 2.501 2.406 2.570 . 0 0 "[ . 1 . 2]" 1
30 1 18 TYR H 1 18 TYR QD . . 4.000 2.802 2.664 2.894 . 0 0 "[ . 1 . 2]" 1
31 1 18 TYR H 1 18 TYR QE . . 5.500 4.870 4.595 5.028 . 0 0 "[ . 1 . 2]" 1
32 1 18 TYR HA 1 18 TYR QD . . 4.000 2.981 2.780 3.114 . 0 0 "[ . 1 . 2]" 1
33 1 18 TYR HA 1 18 TYR QE . . 5.000 4.426 4.245 4.530 . 0 0 "[ . 1 . 2]" 1
34 1 19 PHE H 1 19 PHE QD . . 5.000 4.074 3.889 4.218 . 0 0 "[ . 1 . 2]" 1
35 1 28 PHE H 1 28 PHE QD . . 4.000 2.884 2.535 3.614 . 0 0 "[ . 1 . 2]" 1
36 1 28 PHE HA 1 28 PHE QE . . 5.000 4.447 4.175 4.508 . 0 0 "[ . 1 . 2]" 1
37 1 6 TRP H 1 7 GLU H . . 5.000 4.550 4.379 4.690 . 0 0 "[ . 1 . 2]" 1
38 1 7 GLU H 1 8 LYS H . . 5.000 4.447 4.223 4.535 . 0 0 "[ . 1 . 2]" 1
39 1 8 LYS H 1 9 ARG H . . 4.500 4.563 4.518 4.594 0.094 7 0 "[ . 1 . 2]" 1
40 1 9 ARG H 1 10 MET H . . 4.500 4.467 4.389 4.516 0.016 16 0 "[ . 1 . 2]" 1
41 1 10 MET H 1 11 PHE H . . 5.000 4.466 4.223 4.585 . 0 0 "[ . 1 . 2]" 1
42 1 13 ASN H 1 14 GLY H . . 4.000 2.667 2.286 3.209 . 0 0 "[ . 1 . 2]" 1
43 1 14 GLY H 1 15 THR H . . 3.500 2.564 2.383 2.865 . 0 0 "[ . 1 . 2]" 1
44 1 15 THR H 1 16 VAL H . . 4.500 4.400 4.298 4.557 0.057 16 0 "[ . 1 . 2]" 1
45 1 17 TYR H 1 18 TYR H . . 4.500 4.412 4.370 4.494 . 0 0 "[ . 1 . 2]" 1
46 1 18 TYR H 1 19 PHE H . . 4.500 4.370 4.241 4.451 . 0 0 "[ . 1 . 2]" 1
47 1 19 PHE H 1 20 ASN H . . 5.000 4.413 4.293 4.496 . 0 0 "[ . 1 . 2]" 1
48 1 25 ALA H 1 26 SER H . . 5.000 4.716 4.665 4.775 . 0 0 "[ . 1 . 2]" 1
49 1 28 PHE H 1 29 GLU H . . 4.000 2.492 1.953 3.178 . 0 0 "[ . 1 . 2]" 1
50 1 5 GLY HA3 1 6 TRP H . . 4.000 3.342 3.045 3.492 . 0 0 "[ . 1 . 2]" 1
51 1 6 TRP HA 1 7 GLU H . . 3.000 2.184 2.091 2.299 . 0 0 "[ . 1 . 2]" 1
52 1 7 GLU HA 1 8 LYS H . . 3.000 2.298 2.100 2.511 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS HA 1 9 ARG H . . 3.000 2.150 2.111 2.212 . 0 0 "[ . 1 . 2]" 1
54 1 9 ARG HA 1 10 MET H . . 3.000 2.382 2.255 2.721 . 0 0 "[ . 1 . 2]" 1
55 1 10 MET HA 1 11 PHE H . . 3.000 2.160 2.106 2.210 . 0 0 "[ . 1 . 2]" 1
56 1 13 ASN HA 1 14 GLY H . . 4.000 3.377 2.924 3.468 . 0 0 "[ . 1 . 2]" 1
57 1 14 GLY HA2 1 15 THR H . . 4.000 2.653 2.458 3.199 . 0 0 "[ . 1 . 2]" 1
58 1 15 THR HA 1 16 VAL H . . 3.000 2.449 2.179 2.761 . 0 0 "[ . 1 . 2]" 1
59 1 15 THR H 1 16 VAL HA . . 5.000 4.669 4.462 5.057 0.057 11 0 "[ . 1 . 2]" 1
60 1 16 VAL HA 1 17 TYR H . . 3.000 2.172 2.088 2.299 . 0 0 "[ . 1 . 2]" 1
61 1 17 TYR HA 1 18 TYR H . . 3.000 2.595 2.551 2.635 . 0 0 "[ . 1 . 2]" 1
62 1 18 TYR HA 1 19 PHE H . . 3.000 2.088 2.021 2.179 . 0 0 "[ . 1 . 2]" 1
63 1 19 PHE HA 1 20 ASN H . . 3.000 2.212 2.168 2.264 . 0 0 "[ . 1 . 2]" 1
64 1 21 HIS HA 1 22 ILE H . . 4.000 3.265 3.209 3.342 . 0 0 "[ . 1 . 2]" 1
65 1 22 ILE HA 1 23 THR H . . 4.000 3.481 3.335 3.505 . 0 0 "[ . 1 . 2]" 1
66 1 25 ALA HA 1 26 SER H . . 3.000 2.430 2.248 2.591 . 0 0 "[ . 1 . 2]" 1
67 1 26 SER HA 1 27 GLN H . . 3.500 2.200 2.115 2.266 . 0 0 "[ . 1 . 2]" 1
68 1 27 GLN HA 1 28 PHE H . . 3.500 2.326 2.125 2.488 . 0 0 "[ . 1 . 2]" 1
69 1 28 PHE HA 1 29 GLU H . . 5.000 3.387 3.213 3.594 . 0 0 "[ . 1 . 2]" 1
70 1 29 GLU HA 1 30 ARG H . . 3.000 2.232 2.059 2.486 . 0 0 "[ . 1 . 2]" 1
71 1 31 PRO HA 1 32 SER H . . 3.000 2.583 2.105 3.298 0.298 9 0 "[ . 1 . 2]" 1
72 1 32 SER HA 1 33 GLY H . . 3.500 2.809 2.250 3.562 0.062 16 0 "[ . 1 . 2]" 1
73 1 9 ARG QB 1 10 MET H . . 5.000 2.592 2.089 3.592 . 0 0 "[ . 1 . 2]" 1
74 1 10 MET HB2 1 11 PHE H . . 4.500 3.910 2.846 4.519 0.019 10 0 "[ . 1 . 2]" 1
75 1 10 MET HB3 1 11 PHE H . . 4.000 3.642 2.973 4.048 0.048 6 0 "[ . 1 . 2]" 1
76 1 11 PHE HB2 1 12 ALA H . . 5.000 4.258 3.923 4.489 . 0 0 "[ . 1 . 2]" 1
77 1 11 PHE HB3 1 12 ALA H . . 5.000 3.883 2.740 4.346 . 0 0 "[ . 1 . 2]" 1
78 1 12 ALA MB 1 13 ASN H . . 5.000 3.065 2.731 3.282 . 0 0 "[ . 1 . 2]" 1
79 1 15 THR HB 1 16 VAL H . . 4.000 3.923 3.714 4.061 0.061 11 0 "[ . 1 . 2]" 1
80 1 16 VAL HB 1 17 TYR H . . 4.500 4.113 2.335 4.355 . 0 0 "[ . 1 . 2]" 1
81 1 18 TYR HB2 1 19 PHE H . . 4.500 4.259 4.049 4.431 . 0 0 "[ . 1 . 2]" 1
82 1 19 PHE HB2 1 20 ASN H . . 4.500 4.290 4.143 4.399 . 0 0 "[ . 1 . 2]" 1
83 1 26 SER QB 1 27 GLN H . . 3.500 2.980 2.749 3.162 . 0 0 "[ . 1 . 2]" 1
84 1 27 GLN QB 1 28 PHE H . . 5.000 3.176 2.316 3.980 . 0 0 "[ . 1 . 2]" 1
85 1 31 PRO HB3 1 32 SER H . . 4.500 3.649 2.467 4.559 0.059 4 0 "[ . 1 . 2]" 1
86 1 31 PRO HB2 1 32 SER H . . 4.500 3.267 1.799 4.437 . 0 0 "[ . 1 . 2]" 1
87 1 8 LYS QG 1 9 ARG H . . 4.500 3.602 2.415 4.110 . 0 0 "[ . 1 . 2]" 1
88 1 15 THR MG 1 16 VAL H . . 5.000 2.181 1.976 2.745 . 0 0 "[ . 1 . 2]" 1
89 1 15 THR HA 1 16 VAL MG2 . . 5.400 4.112 3.960 4.508 . 0 0 "[ . 1 . 2]" 1
90 1 16 VAL MG1 1 17 TYR H . . 5.600 2.501 2.328 3.659 . 0 0 "[ . 1 . 2]" 1
91 1 16 VAL MG2 1 17 TYR H . . 4.000 3.336 3.005 3.389 . 0 0 "[ . 1 . 2]" 1
92 1 16 VAL HA 1 17 TYR QD . . 4.000 3.358 3.047 3.573 . 0 0 "[ . 1 . 2]" 1
93 1 17 TYR QD 1 18 TYR HA . . 4.500 4.005 3.908 4.054 . 0 0 "[ . 1 . 2]" 1
94 1 18 TYR QD 1 19 PHE H . . 5.000 4.041 3.783 4.369 . 0 0 "[ . 1 . 2]" 1
95 1 21 HIS HD2 1 22 ILE H . . 4.000 3.687 3.029 4.059 0.059 16 0 "[ . 1 . 2]" 1
96 1 21 HIS HD2 1 22 ILE HA . . 5.000 3.760 3.380 4.181 . 0 0 "[ . 1 . 2]" 1
97 1 22 ILE MG 1 23 THR HA . . 5.000 4.036 3.882 4.158 . 0 0 "[ . 1 . 2]" 1
98 1 28 PHE QD 1 29 GLU H . . 5.400 4.696 4.234 4.906 . 0 0 "[ . 1 . 2]" 1
99 1 31 PRO HG2 1 32 SER H . . 5.000 4.549 3.401 5.095 0.095 15 0 "[ . 1 . 2]" 1
100 1 30 ARG HA 1 31 PRO HD3 . . 4.000 2.243 2.054 2.629 . 0 0 "[ . 1 . 2]" 1
101 1 30 ARG HA 1 31 PRO HD2 . . 4.000 2.571 2.144 3.087 . 0 0 "[ . 1 . 2]" 1
102 1 11 PHE H 1 15 THR H . . 5.000 2.995 2.779 3.290 . 0 0 "[ . 1 . 2]" 1
103 1 12 ALA HA 1 14 GLY H . . 4.000 3.526 3.358 3.893 . 0 0 "[ . 1 . 2]" 1
104 1 19 PHE HA 1 26 SER HA . . 4.000 2.456 2.315 2.668 . 0 0 "[ . 1 . 2]" 1
105 1 7 GLU HB2 1 19 PHE H . . 5.600 4.795 4.156 5.514 . 0 0 "[ . 1 . 2]" 1
106 1 9 ARG H 1 16 VAL MG1 . . 5.000 3.089 2.707 4.184 . 0 0 "[ . 1 . 2]" 1
107 1 9 ARG H 1 16 VAL MG2 . . 5.000 4.187 4.115 4.231 . 0 0 "[ . 1 . 2]" 1
108 1 9 ARG H 1 17 TYR QD . . 5.000 4.379 4.218 4.512 . 0 0 "[ . 1 . 2]" 1
109 1 9 ARG H 1 18 TYR QD . . 5.500 4.539 4.196 4.781 . 0 0 "[ . 1 . 2]" 1
110 1 9 ARG H 1 18 TYR QE . . 5.500 4.853 4.518 4.953 . 0 0 "[ . 1 . 2]" 1
111 1 10 MET HA 1 16 VAL MG1 . . 6.000 4.034 2.022 4.640 . 0 0 "[ . 1 . 2]" 1
112 1 10 MET HA 1 16 VAL MG2 . . 5.000 2.834 2.210 4.342 . 0 0 "[ . 1 . 2]" 1
113 1 10 MET H 1 17 TYR QE . . 5.600 3.736 2.742 4.292 . 0 0 "[ . 1 . 2]" 1
114 1 11 PHE H 1 15 THR HB . . 4.500 4.035 3.288 4.398 . 0 0 "[ . 1 . 2]" 1
115 1 11 PHE H 1 17 TYR QE . . 5.000 4.027 3.372 4.471 . 0 0 "[ . 1 . 2]" 1
116 1 11 PHE HB2 1 15 THR H . . 4.500 4.211 2.606 4.535 0.035 18 0 "[ . 1 . 2]" 1
117 1 11 PHE HB3 1 15 THR H . . 4.000 3.200 2.795 4.066 0.066 7 0 "[ . 1 . 2]" 1
118 1 12 ALA MB 1 14 GLY H . . 5.600 4.402 4.223 4.667 . 0 0 "[ . 1 . 2]" 1
119 1 17 TYR QD 1 19 PHE HA . . 5.000 3.851 3.667 4.058 . 0 0 "[ . 1 . 2]" 1
120 1 17 TYR QD 1 26 SER HA . . 4.000 3.523 3.080 3.627 . 0 0 "[ . 1 . 2]" 1
121 1 17 TYR QD 1 27 GLN H . . 4.500 2.855 2.638 3.185 . 0 0 "[ . 1 . 2]" 1
122 1 17 TYR QE 1 19 PHE H . . 5.000 4.465 4.412 4.499 . 0 0 "[ . 1 . 2]" 1
123 1 19 PHE HB2 1 26 SER HA . . 4.500 4.353 4.111 4.518 0.018 20 0 "[ . 1 . 2]" 1
124 1 19 PHE HZ 1 24 ASN H . . 4.200 4.231 4.209 4.265 0.065 16 0 "[ . 1 . 2]" 1
125 1 9 ARG QB 1 17 TYR QD . . 5.600 3.326 3.083 3.524 . 0 0 "[ . 1 . 2]" 1
126 1 9 ARG QB 1 17 TYR QE . . 5.000 2.686 2.463 3.177 . 0 0 "[ . 1 . 2]" 1
127 1 9 ARG HG2 1 17 TYR QD . . 6.000 5.176 4.577 5.386 . 0 0 "[ . 1 . 2]" 1
128 1 9 ARG HG2 1 19 PHE QD . . 5.000 4.045 3.213 4.476 . 0 0 "[ . 1 . 2]" 1
129 1 11 PHE QD 1 17 TYR QD . . 5.000 3.525 2.873 3.997 . 0 0 "[ . 1 . 2]" 1
130 1 11 PHE HB2 1 15 THR HB . . 4.000 3.569 2.301 4.005 0.005 15 0 "[ . 1 . 2]" 1
131 1 11 PHE HB3 1 15 THR HB . . 4.000 2.668 2.188 4.011 0.011 20 0 "[ . 1 . 2]" 1
132 1 15 THR MG 1 17 TYR QD . . 6.000 4.326 3.805 4.473 . 0 0 "[ . 1 . 2]" 1
133 1 15 THR MG 1 28 PHE QD . . 5.000 2.833 2.379 3.671 . 0 0 "[ . 1 . 2]" 1
134 1 15 THR MG 1 28 PHE QE . . 5.600 2.611 2.306 3.132 . 0 0 "[ . 1 . 2]" 1
135 1 15 THR MG 1 28 PHE HZ . . 6.000 4.263 3.013 5.007 . 0 0 "[ . 1 . 2]" 1
136 1 17 TYR HB2 1 28 PHE QD . . 3.500 3.113 2.634 3.166 . 0 0 "[ . 1 . 2]" 1
137 1 17 TYR HB3 1 28 PHE QE . . 5.000 2.933 2.399 3.874 . 0 0 "[ . 1 . 2]" 1
138 1 17 TYR QD 1 19 PHE HB3 . . 5.600 5.008 4.906 5.043 . 0 0 "[ . 1 . 2]" 1
139 1 17 TYR QD 1 26 SER QB . . 4.000 2.678 2.466 3.045 . 0 0 "[ . 1 . 2]" 1
140 1 17 TYR QE 1 19 PHE QD . . 4.500 2.805 2.510 3.271 . 0 0 "[ . 1 . 2]" 1
141 1 17 TYR QE 1 19 PHE HB2 . . 4.000 2.305 2.227 2.519 . 0 0 "[ . 1 . 2]" 1
142 1 17 TYR QE 1 26 SER QB . . 4.500 2.631 2.200 3.142 . 0 0 "[ . 1 . 2]" 1
143 1 19 PHE QD 1 21 HIS HB3 . . 4.000 2.542 2.424 2.793 . 0 0 "[ . 1 . 2]" 1
144 1 19 PHE QD 1 21 HIS HB2 . . 4.500 4.039 4.018 4.070 . 0 0 "[ . 1 . 2]" 1
145 1 19 PHE QE 1 21 HIS HB3 . . 3.000 2.652 2.464 2.716 . 0 0 "[ . 1 . 2]" 1
146 1 19 PHE QE 1 21 HIS HB2 . . 4.500 3.039 2.749 3.187 . 0 0 "[ . 1 . 2]" 1
147 1 7 GLU H 1 19 PHE H . . 4.000 2.769 2.499 2.999 . 0 0 "[ . 1 . 2]" 1
148 1 7 GLU H 1 18 TYR HA . . 4.500 4.135 3.794 4.486 . 0 0 "[ . 1 . 2]" 1
149 1 7 GLU H 1 20 ASN HA . . 4.000 3.458 3.173 3.708 . 0 0 "[ . 1 . 2]" 1
150 1 8 LYS HA 1 19 PHE H . . 4.500 3.847 3.510 4.331 . 0 0 "[ . 1 . 2]" 1
151 1 9 ARG H 1 17 TYR H . . 4.000 2.961 2.774 3.163 . 0 0 "[ . 1 . 2]" 1
152 1 9 ARG H 1 18 TYR HA . . 4.000 3.189 2.901 3.339 . 0 0 "[ . 1 . 2]" 1
153 1 9 ARG H 1 19 PHE H . . 5.000 4.268 3.854 4.492 . 0 0 "[ . 1 . 2]" 1
154 1 18 TYR H 1 27 GLN H . . 4.500 3.113 2.926 3.399 . 0 0 "[ . 1 . 2]" 1
155 1 19 PHE HA 1 27 GLN H . . 5.000 3.831 3.678 4.057 . 0 0 "[ . 1 . 2]" 1
156 1 20 ASN H 1 26 SER HA . . 4.500 3.318 3.072 3.632 . 0 0 "[ . 1 . 2]" 1
157 1 5 GLY H 1 22 ILE MD . . 6.000 4.009 3.090 5.008 . 0 0 "[ . 1 . 2]" 1
158 1 5 GLY HA2 1 22 ILE MD . . 5.000 3.081 2.387 3.715 . 0 0 "[ . 1 . 2]" 1
159 1 5 GLY HA3 1 22 ILE MD . . 5.000 2.671 2.202 4.056 . 0 0 "[ . 1 . 2]" 1
160 1 2 LEU MD1 1 6 TRP HA . . 6.000 4.461 3.904 5.018 . 0 0 "[ . 1 . 2]" 1
161 1 2 LEU MD1 1 7 GLU H . . 6.000 4.301 3.474 5.017 . 0 0 "[ . 1 . 2]" 1
162 1 8 LYS H 1 18 TYR QD . . 5.000 3.829 3.215 4.455 . 0 0 "[ . 1 . 2]" 1
163 1 8 LYS H 1 18 TYR QE . . 5.000 3.772 3.014 4.502 . 0 0 "[ . 1 . 2]" 1
164 1 20 ASN H 1 25 ALA MB . . 5.000 3.507 3.385 3.631 . 0 0 "[ . 1 . 2]" 1
165 1 20 ASN HB2 1 25 ALA H . . 4.000 4.007 3.891 4.059 0.059 16 0 "[ . 1 . 2]" 1
166 1 20 ASN HB3 1 25 ALA H . . 4.000 2.397 2.278 2.490 . 0 0 "[ . 1 . 2]" 1
167 1 6 TRP HH2 1 27 GLN H . . 4.500 4.331 3.676 4.555 0.055 9 0 "[ . 1 . 2]" 1
168 1 18 TYR QD 1 30 ARG H . . 5.600 4.722 3.951 5.043 . 0 0 "[ . 1 . 2]" 1
169 1 18 TYR QD 1 30 ARG HA . . 4.000 2.911 2.429 3.485 . 0 0 "[ . 1 . 2]" 1
170 1 18 TYR QE 1 30 ARG HA . . 4.000 2.913 2.263 3.478 . 0 0 "[ . 1 . 2]" 1
171 1 2 LEU HG 1 18 TYR QE . . 5.600 4.796 4.275 5.080 . 0 0 "[ . 1 . 2]" 1
172 1 2 LEU MD2 1 18 TYR QD . . 5.000 3.150 2.106 3.732 . 0 0 "[ . 1 . 2]" 1
173 1 2 LEU MD2 1 18 TYR QE . . 5.500 3.129 2.083 4.104 . 0 0 "[ . 1 . 2]" 1
174 1 2 LEU MD1 1 6 TRP HB3 . . 5.600 3.095 2.092 4.351 . 0 0 "[ . 1 . 2]" 1
175 1 2 LEU MD1 1 18 TYR QD . . 5.000 2.723 2.058 3.749 . 0 0 "[ . 1 . 2]" 1
176 1 2 LEU MD1 1 18 TYR QE . . 5.600 3.161 2.116 4.187 . 0 0 "[ . 1 . 2]" 1
177 1 18 TYR QD 1 30 ARG QB . . 5.000 3.725 2.710 4.012 . 0 0 "[ . 1 . 2]" 1
178 1 18 TYR QE 1 30 ARG QB . . 5.000 2.632 2.195 3.706 . 0 0 "[ . 1 . 2]" 1
179 1 18 TYR QE 1 30 ARG HG3 . . 5.600 4.170 2.101 5.029 . 0 0 "[ . 1 . 2]" 1
180 1 18 TYR QD 1 31 PRO HG3 . . 4.500 3.825 3.424 4.074 . 0 0 "[ . 1 . 2]" 1
181 1 18 TYR QD 1 31 PRO HG2 . . 5.000 4.192 3.275 4.530 . 0 0 "[ . 1 . 2]" 1
182 1 18 TYR QE 1 31 PRO HG3 . . 5.600 4.026 2.968 5.024 . 0 0 "[ . 1 . 2]" 1
183 1 18 TYR QD 1 31 PRO HD3 . . 4.500 3.319 3.063 3.753 . 0 0 "[ . 1 . 2]" 1
184 1 18 TYR QE 1 31 PRO HD3 . . 4.500 3.511 2.638 4.116 . 0 0 "[ . 1 . 2]" 1
185 1 20 ASN HB2 1 25 ALA MB . . 5.000 2.715 2.592 2.799 . 0 0 "[ . 1 . 2]" 1
186 1 23 THR HB 1 25 ALA MB . . 5.600 3.372 3.277 3.459 . 0 0 "[ . 1 . 2]" 1
187 1 23 THR HG1 1 25 ALA MB . . 5.600 3.114 3.041 3.192 . 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 32
_Distance_constraint_stats_list.Viol_count 85
_Distance_constraint_stats_list.Viol_total 36.812
_Distance_constraint_stats_list.Viol_max 0.072
_Distance_constraint_stats_list.Viol_rms 0.0091
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0217
_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 3 PRO 0.183 0.069 7 0 "[ . 1 . 2]"
1 5 GLY 0.002 0.002 16 0 "[ . 1 . 2]"
1 6 TRP 0.183 0.069 7 0 "[ . 1 . 2]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PHE 0.089 0.072 12 0 "[ . 1 . 2]"
1 14 GLY 0.072 0.072 12 0 "[ . 1 . 2]"
1 15 THR 0.017 0.014 16 0 "[ . 1 . 2]"
1 17 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ASN 0.710 0.045 18 0 "[ . 1 . 2]"
1 21 HIS 0.002 0.002 16 0 "[ . 1 . 2]"
1 22 ILE 0.615 0.045 18 0 "[ . 1 . 2]"
1 23 THR 0.952 0.051 6 0 "[ . 1 . 2]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.857 0.051 6 0 "[ . 1 . 2]"
1 27 GLN 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 3 PRO O 1 6 TRP H . . 2.400 2.201 1.848 2.469 0.069 7 0 "[ . 1 . 2]" 2
2 1 3 PRO O 1 6 TRP N . . 3.400 3.179 2.814 3.412 0.012 12 0 "[ . 1 . 2]" 2
3 1 7 GLU H 1 19 PHE O . . 2.200 1.836 1.762 1.996 . 0 0 "[ . 1 . 2]" 2
4 1 7 GLU N 1 19 PHE O . . 3.000 2.797 2.756 2.842 . 0 0 "[ . 1 . 2]" 2
5 1 9 ARG H 1 17 TYR O . . 2.000 1.802 1.759 1.880 . 0 0 "[ . 1 . 2]" 2
6 1 9 ARG N 1 17 TYR O . . 3.000 2.795 2.740 2.884 . 0 0 "[ . 1 . 2]" 2
7 1 11 PHE H 1 15 THR O . . 2.000 1.764 1.729 1.784 . 0 0 "[ . 1 . 2]" 2
8 1 11 PHE N 1 15 THR O . . 3.000 2.763 2.733 2.786 . 0 0 "[ . 1 . 2]" 2
9 1 11 PHE O 1 14 GLY H . . 2.400 1.931 1.804 2.472 0.072 12 0 "[ . 1 . 2]" 2
10 1 11 PHE O 1 14 GLY N . . 3.400 2.884 2.787 2.987 . 0 0 "[ . 1 . 2]" 2
11 1 11 PHE O 1 15 THR H . . 3.000 2.474 2.193 3.003 0.003 16 0 "[ . 1 . 2]" 2
12 1 11 PHE O 1 15 THR N . . 3.800 3.371 3.088 3.814 0.014 16 0 "[ . 1 . 2]" 2
13 1 9 ARG O 1 17 TYR H . . 2.300 1.819 1.759 1.899 . 0 0 "[ . 1 . 2]" 2
14 1 9 ARG O 1 17 TYR N . . 3.300 2.829 2.750 2.905 . 0 0 "[ . 1 . 2]" 2
15 1 18 TYR H 1 27 GLN O . . 2.300 1.805 1.753 1.996 . 0 0 "[ . 1 . 2]" 2
16 1 18 TYR N 1 27 GLN O . . 3.300 2.801 2.751 2.966 . 0 0 "[ . 1 . 2]" 2
17 1 7 GLU O 1 19 PHE H . . 2.000 1.794 1.752 1.857 . 0 0 "[ . 1 . 2]" 2
18 1 7 GLU O 1 19 PHE N . . 3.000 2.804 2.764 2.870 . 0 0 "[ . 1 . 2]" 2
19 1 20 ASN H 1 25 ALA O . . 2.300 1.791 1.747 1.844 . 0 0 "[ . 1 . 2]" 2
20 1 20 ASN N 1 25 ALA O . . 3.300 2.797 2.756 2.850 . 0 0 "[ . 1 . 2]" 2
21 1 5 GLY O 1 21 HIS H . . 2.300 1.944 1.805 2.302 0.002 16 0 "[ . 1 . 2]" 2
22 1 5 GLY O 1 21 HIS N . . 3.300 2.833 2.745 3.287 . 0 0 "[ . 1 . 2]" 2
23 1 20 ASN OD1 1 22 ILE H . . 2.300 2.331 2.311 2.345 0.045 18 0 "[ . 1 . 2]" 2
24 1 20 ASN OD1 1 22 ILE N . . 3.300 3.174 3.114 3.222 . 0 0 "[ . 1 . 2]" 2
25 1 20 ASN OD1 1 23 THR H . . 2.300 2.272 2.037 2.321 0.021 11 0 "[ . 1 . 2]" 2
26 1 20 ASN OD1 1 23 THR N . . 3.300 2.942 2.808 3.021 . 0 0 "[ . 1 . 2]" 2
27 1 20 ASN O 1 24 ASN H . . 2.300 1.830 1.774 1.942 . 0 0 "[ . 1 . 2]" 2
28 1 20 ASN O 1 24 ASN N . . 3.300 2.757 2.734 2.794 . 0 0 "[ . 1 . 2]" 2
29 1 23 THR OG1 1 25 ALA H . . 2.200 2.225 2.211 2.251 0.051 6 0 "[ . 1 . 2]" 2
30 1 23 THR OG1 1 25 ALA N . . 3.200 3.218 3.204 3.240 0.040 6 0 "[ . 1 . 2]" 2
31 1 18 TYR O 1 27 GLN H . . 2.400 1.881 1.771 2.040 . 0 0 "[ . 1 . 2]" 2
32 1 18 TYR O 1 27 GLN N . . 3.400 2.876 2.778 3.010 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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