Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
590538 | 2n1c RC | 25555 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n1c
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 194
_Distance_constraint_stats_list.Viol_count 668
_Distance_constraint_stats_list.Viol_total 606.629
_Distance_constraint_stats_list.Viol_max 0.194
_Distance_constraint_stats_list.Viol_rms 0.0249
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0454
_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 PHE 0.273 0.053 13 0 "[ . 1 . 2]"
1 2 GLU 0.506 0.066 20 0 "[ . 1 . 2]"
1 3 ASP 1.546 0.191 9 0 "[ . 1 . 2]"
1 4 LEU 3.096 0.191 9 0 "[ . 1 . 2]"
1 5 PRO 2.758 0.098 1 0 "[ . 1 . 2]"
1 6 ASN 1.806 0.073 6 0 "[ . 1 . 2]"
1 7 PHE 0.283 0.060 9 0 "[ . 1 . 2]"
1 8 GLY 0.103 0.041 6 0 "[ . 1 . 2]"
1 9 HIS 0.727 0.049 1 0 "[ . 1 . 2]"
1 10 ILE 3.165 0.112 8 0 "[ . 1 . 2]"
1 11 GLN 1.277 0.133 8 0 "[ . 1 . 2]"
1 12 VAL 1.053 0.041 14 0 "[ . 1 . 2]"
1 13 LYS 9.111 0.142 9 0 "[ . 1 . 2]"
1 14 VAL 9.509 0.191 19 0 "[ . 1 . 2]"
1 15 PHE 8.193 0.194 5 0 "[ . 1 . 2]"
1 16 ASN 0.213 0.051 5 0 "[ . 1 . 2]"
1 17 HIS 3.514 0.189 11 0 "[ . 1 . 2]"
1 18 GLY 0.350 0.058 16 0 "[ . 1 . 2]"
1 19 GLU 0.427 0.072 18 0 "[ . 1 . 2]"
1 20 HIS 0.514 0.072 18 0 "[ . 1 . 2]"
1 21 ILE 1.735 0.121 10 0 "[ . 1 . 2]"
1 22 HIS 0.614 0.050 9 0 "[ . 1 . 2]"
1 23 HIS 0.703 0.050 8 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 PHE QB 1 1 PHE QD 2.400 . 3.500 2.163 2.150 2.207 . 0 0 "[ . 1 . 2]" 1
2 1 1 PHE HA 1 2 GLU H 2.100 . 3.500 2.826 2.176 3.540 0.040 20 0 "[ . 1 . 2]" 1
3 1 1 PHE HA 1 1 PHE QB 2.300 . 3.500 2.411 2.205 2.504 . 0 0 "[ . 1 . 2]" 1
4 1 1 PHE QB 1 2 GLU H 2.700 . 3.500 2.255 1.784 3.553 0.053 13 0 "[ . 1 . 2]" 1
5 1 1 PHE QD 1 2 GLU H 3.100 . 4.500 3.389 2.173 4.322 . 0 0 "[ . 1 . 2]" 1
6 1 1 PHE QB 1 4 LEU H 3.700 . 4.500 4.041 3.147 4.542 0.042 20 0 "[ . 1 . 2]" 1
7 1 1 PHE QD 1 4 LEU QD 2.900 . 3.500 2.846 1.936 3.511 0.011 17 0 "[ . 1 . 2]" 1
8 1 2 GLU H 1 2 GLU QG 2.700 . 3.500 2.813 2.229 3.566 0.066 20 0 "[ . 1 . 2]" 1
9 1 2 GLU H 1 2 GLU QB 2.900 . 3.500 2.591 2.383 3.520 0.020 8 0 "[ . 1 . 2]" 1
10 1 2 GLU QB 1 3 ASP H 2.600 . 3.500 2.521 1.894 3.565 0.065 13 0 "[ . 1 . 2]" 1
11 1 2 GLU H 1 3 ASP H 2.800 . 3.500 2.509 1.928 3.560 0.060 11 0 "[ . 1 . 2]" 1
12 1 3 ASP HA 1 3 ASP QB 2.400 . 3.500 2.257 2.112 2.485 . 0 0 "[ . 1 . 2]" 1
13 1 3 ASP H 1 3 ASP QB 2.600 . 3.500 3.298 2.234 3.516 0.016 13 0 "[ . 1 . 2]" 1
14 1 3 ASP HA 1 4 LEU H 2.000 . 2.500 2.110 2.035 2.691 0.191 9 0 "[ . 1 . 2]" 1
15 1 3 ASP H 1 4 LEU H 2.600 . 3.500 3.489 3.183 3.598 0.098 9 0 "[ . 1 . 2]" 1
16 1 3 ASP QB 1 4 LEU H 2.900 . 3.500 3.428 2.039 3.554 0.054 13 0 "[ . 1 . 2]" 1
17 1 4 LEU H 1 4 LEU QB 2.500 . 3.500 2.622 2.375 3.362 . 0 0 "[ . 1 . 2]" 1
18 1 4 LEU QB 1 4 LEU QD 2.600 . 3.500 1.980 1.938 2.007 . 0 0 "[ . 1 . 2]" 1
19 1 4 LEU HA 1 4 LEU QB 2.400 . 3.500 2.343 2.131 2.468 . 0 0 "[ . 1 . 2]" 1
20 1 4 LEU H 1 4 LEU QD 2.600 . 3.500 2.744 1.870 3.512 0.012 5 0 "[ . 1 . 2]" 1
21 1 4 LEU HA 1 4 LEU QD 2.100 . 3.500 2.743 2.153 3.449 . 0 0 "[ . 1 . 2]" 1
22 1 4 LEU HA 1 4 LEU HG 2.400 . 3.500 3.165 2.457 3.605 0.105 6 0 "[ . 1 . 2]" 1
23 1 4 LEU H 1 4 LEU HG 2.300 . 3.500 2.759 1.918 3.510 0.010 17 0 "[ . 1 . 2]" 1
24 1 4 LEU QD 1 5 PRO QD 3.200 . 4.500 3.082 2.606 3.523 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU QB 1 5 PRO QD 3.000 . 3.500 2.328 2.200 2.427 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU HA 1 5 PRO QD 2.300 . 3.500 1.963 1.905 2.040 . 0 0 "[ . 1 . 2]" 1
27 1 4 LEU H 1 5 PRO QD 3.500 . 4.500 4.421 4.331 4.478 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU HA 1 5 PRO QG 3.000 . 3.500 3.557 3.530 3.598 0.098 1 0 "[ . 1 . 2]" 1
29 1 5 PRO QB 1 5 PRO QD 2.800 . 3.500 2.517 2.492 2.577 . 0 0 "[ . 1 . 2]" 1
30 1 5 PRO HA 1 5 PRO QG 2.700 . 3.500 2.925 2.817 3.042 . 0 0 "[ . 1 . 2]" 1
31 1 5 PRO HA 1 5 PRO QB 2.200 . 3.500 2.300 2.291 2.305 . 0 0 "[ . 1 . 2]" 1
32 1 5 PRO HA 1 5 PRO QD 3.200 . 4.500 3.441 3.420 3.470 . 0 0 "[ . 1 . 2]" 1
33 1 5 PRO QD 1 6 ASN H 3.300 . 4.500 4.553 4.531 4.573 0.073 6 0 "[ . 1 . 2]" 1
34 1 5 PRO HA 1 6 ASN H 1.900 . 2.500 2.528 2.508 2.554 0.054 2 0 "[ . 1 . 2]" 1
35 1 5 PRO QB 1 6 ASN H 2.500 . 3.500 2.350 2.176 2.489 . 0 0 "[ . 1 . 2]" 1
36 1 5 PRO QG 1 6 ASN H 3.100 . 4.500 4.227 4.072 4.358 . 0 0 "[ . 1 . 2]" 1
37 1 6 ASN H 1 6 ASN QD 3.500 . 4.500 3.391 2.089 4.531 0.031 14 0 "[ . 1 . 2]" 1
38 1 6 ASN QB 1 6 ASN QD 2.500 . 3.500 2.272 2.156 2.485 . 0 0 "[ . 1 . 2]" 1
39 1 6 ASN H 1 6 ASN QB 2.300 . 3.500 2.492 2.227 2.770 . 0 0 "[ . 1 . 2]" 1
40 1 6 ASN QB 1 7 PHE H 2.600 . 3.500 2.418 2.047 3.431 . 0 0 "[ . 1 . 2]" 1
41 1 6 ASN QB 1 8 GLY H 3.300 . 4.500 4.286 4.054 4.541 0.041 6 0 "[ . 1 . 2]" 1
42 1 6 ASN HA 1 9 HIS H 3.200 . 4.500 4.255 3.355 4.513 0.013 16 0 "[ . 1 . 2]" 1
43 1 7 PHE H 1 7 PHE HA 2.300 . 3.500 2.865 2.842 2.891 . 0 0 "[ . 1 . 2]" 1
44 1 7 PHE H 1 7 PHE QB 2.400 . 3.500 2.376 2.263 2.682 . 0 0 "[ . 1 . 2]" 1
45 1 7 PHE HA 1 8 GLY H 2.400 . 3.500 3.421 3.306 3.514 0.014 8 0 "[ . 1 . 2]" 1
46 1 7 PHE QB 1 8 GLY H 2.500 . 3.500 3.309 3.018 3.534 0.034 8 0 "[ . 1 . 2]" 1
47 1 7 PHE HA 1 9 HIS H 3.400 . 4.500 3.448 3.073 3.928 . 0 0 "[ . 1 . 2]" 1
48 1 7 PHE HA 1 10 ILE H 2.900 . 3.500 3.137 2.792 3.517 0.017 8 0 "[ . 1 . 2]" 1
49 1 7 PHE QB 1 10 ILE HB 3.100 . 4.500 4.091 3.301 4.519 0.019 6 0 "[ . 1 . 2]" 1
50 1 7 PHE HA 1 10 ILE HB 2.700 . 3.500 2.843 2.268 3.520 0.020 11 0 "[ . 1 . 2]" 1
51 1 7 PHE HA 1 10 ILE MD 2.700 . 3.500 2.647 2.052 3.560 0.060 9 0 "[ . 1 . 2]" 1
52 1 8 GLY H 1 8 GLY QA 1.900 . 2.500 2.143 2.102 2.167 . 0 0 "[ . 1 . 2]" 1
53 1 8 GLY QA 1 9 HIS H 2.200 . 3.500 2.921 2.806 2.978 . 0 0 "[ . 1 . 2]" 1
54 1 8 GLY H 1 9 HIS H 2.400 . 3.500 2.604 2.330 2.887 . 0 0 "[ . 1 . 2]" 1
55 1 8 GLY QA 1 10 ILE H 3.100 . 4.500 3.862 3.420 4.030 . 0 0 "[ . 1 . 2]" 1
56 1 9 HIS H 1 9 HIS HA 2.300 . 3.500 2.911 2.795 2.945 . 0 0 "[ . 1 . 2]" 1
57 1 9 HIS H 1 9 HIS QB 2.500 . 3.500 2.436 2.110 2.584 . 0 0 "[ . 1 . 2]" 1
58 1 9 HIS H 1 9 HIS HD2 3.100 . 4.500 4.178 3.781 4.549 0.049 1 0 "[ . 1 . 2]" 1
59 1 9 HIS HA 1 10 ILE H 2.200 . 3.500 3.518 3.424 3.538 0.038 11 0 "[ . 1 . 2]" 1
60 1 9 HIS QB 1 10 ILE H 2.700 . 3.500 2.756 2.545 3.253 . 0 0 "[ . 1 . 2]" 1
61 1 9 HIS H 1 10 ILE H 2.400 . 3.500 2.000 1.779 2.543 0.021 6 0 "[ . 1 . 2]" 1
62 1 9 HIS HA 1 12 VAL HB 3.100 . 4.500 3.252 2.769 4.017 . 0 0 "[ . 1 . 2]" 1
63 1 10 ILE HA 1 10 ILE QG 2.700 . 3.500 2.273 1.985 3.120 . 0 0 "[ . 1 . 2]" 1
64 1 10 ILE HA 1 10 ILE MD 2.600 . 3.500 3.326 2.210 3.612 0.112 8 0 "[ . 1 . 2]" 1
65 1 10 ILE HB 1 10 ILE MG 2.100 . 3.500 2.183 2.161 2.193 . 0 0 "[ . 1 . 2]" 1
66 1 10 ILE QG 1 10 ILE MG 2.800 . 3.500 2.311 2.040 2.550 . 0 0 "[ . 1 . 2]" 1
67 1 10 ILE HA 1 10 ILE MG 2.200 . 3.500 2.508 2.368 3.124 . 0 0 "[ . 1 . 2]" 1
68 1 10 ILE HA 1 10 ILE HB 2.300 . 3.500 3.024 2.757 3.075 . 0 0 "[ . 1 . 2]" 1
69 1 10 ILE HB 1 10 ILE QG 2.500 . 3.500 2.397 2.163 2.550 . 0 0 "[ . 1 . 2]" 1
70 1 10 ILE HB 1 10 ILE MD 2.300 . 3.500 2.549 2.285 3.318 . 0 0 "[ . 1 . 2]" 1
71 1 10 ILE MD 1 10 ILE QG 2.200 . 3.500 1.930 1.922 1.942 . 0 0 "[ . 1 . 2]" 1
72 1 10 ILE H 1 10 ILE HA 2.300 . 3.500 2.821 2.777 2.855 . 0 0 "[ . 1 . 2]" 1
73 1 10 ILE H 1 10 ILE QG 2.500 . 3.500 2.620 1.937 3.478 . 0 0 "[ . 1 . 2]" 1
74 1 10 ILE H 1 10 ILE HB 2.100 . 3.500 2.349 1.993 2.523 . 0 0 "[ . 1 . 2]" 1
75 1 10 ILE HA 1 11 GLN H 2.100 . 3.500 3.531 3.504 3.553 0.053 20 0 "[ . 1 . 2]" 1
76 1 10 ILE HB 1 11 GLN H 2.300 . 3.500 2.875 2.576 3.532 0.032 2 0 "[ . 1 . 2]" 1
77 1 10 ILE QG 1 11 GLN H 3.100 . 4.500 4.264 3.801 4.566 0.066 19 0 "[ . 1 . 2]" 1
78 1 10 ILE MG 1 11 GLN HA 2.800 . 3.500 3.414 3.144 3.524 0.024 9 0 "[ . 1 . 2]" 1
79 1 10 ILE HA 1 13 LYS QB 2.600 . 3.500 3.501 3.111 3.540 0.040 18 0 "[ . 1 . 2]" 1
80 1 11 GLN QB 1 11 GLN QG 1.900 . 2.500 2.123 2.038 2.157 . 0 0 "[ . 1 . 2]" 1
81 1 11 GLN QE 1 11 GLN QG 2.900 . 3.500 2.337 2.155 2.559 . 0 0 "[ . 1 . 2]" 1
82 1 11 GLN HA 1 11 GLN HB3 2.400 . 3.500 2.501 2.395 3.052 . 0 0 "[ . 1 . 2]" 1
83 1 11 GLN H 1 11 GLN QG 2.500 . 3.500 2.252 1.980 3.633 0.133 8 0 "[ . 1 . 2]" 1
84 1 11 GLN H 1 11 GLN QB 2.400 . 3.500 2.506 1.862 2.656 . 0 0 "[ . 1 . 2]" 1
85 1 11 GLN H 1 12 VAL QG 3.200 . 4.500 3.642 3.436 3.943 . 0 0 "[ . 1 . 2]" 1
86 1 11 GLN QG 1 12 VAL H 2.900 . 3.500 3.094 2.585 3.515 0.015 4 0 "[ . 1 . 2]" 1
87 1 11 GLN HA 1 12 VAL H 2.100 . 3.500 3.404 3.213 3.521 0.021 8 0 "[ . 1 . 2]" 1
88 1 11 GLN H 1 12 VAL H 2.200 . 3.500 2.629 2.417 2.855 . 0 0 "[ . 1 . 2]" 1
89 1 11 GLN HA 1 13 LYS H 3.600 . 4.500 4.231 3.863 4.533 0.033 14 0 "[ . 1 . 2]" 1
90 1 11 GLN H 1 13 LYS H 3.400 . 4.500 4.146 3.953 4.294 . 0 0 "[ . 1 . 2]" 1
91 1 12 VAL H 1 12 VAL QG 2.100 . 3.500 2.372 2.063 2.727 . 0 0 "[ . 1 . 2]" 1
92 1 12 VAL H 1 12 VAL HB 2.100 . 3.500 2.482 2.314 2.590 . 0 0 "[ . 1 . 2]" 1
93 1 12 VAL H 1 12 VAL HA 2.300 . 3.500 2.900 2.819 2.939 . 0 0 "[ . 1 . 2]" 1
94 1 12 VAL HA 1 12 VAL QG 2.300 . 3.500 2.116 2.100 2.133 . 0 0 "[ . 1 . 2]" 1
95 1 12 VAL HB 1 12 VAL MG2 2.000 . 2.500 2.185 2.176 2.198 . 0 0 "[ . 1 . 2]" 1
96 1 12 VAL HB 1 12 VAL MG1 2.000 . 2.500 2.193 2.183 2.200 . 0 0 "[ . 1 . 2]" 1
97 1 12 VAL HA 1 12 VAL HB 2.400 . 3.500 3.058 3.048 3.064 . 0 0 "[ . 1 . 2]" 1
98 1 12 VAL H 1 13 LYS H 2.300 . 3.500 2.128 1.787 2.513 0.013 18 0 "[ . 1 . 2]" 1
99 1 12 VAL HA 1 13 LYS H 2.100 . 3.500 3.528 3.513 3.541 0.041 14 0 "[ . 1 . 2]" 1
100 1 12 VAL QG 1 13 LYS H 2.500 . 3.500 3.418 3.307 3.509 0.009 6 0 "[ . 1 . 2]" 1
101 1 12 VAL HB 1 13 LYS H 2.500 . 3.500 2.914 2.692 3.167 . 0 0 "[ . 1 . 2]" 1
102 1 12 VAL QG 1 13 LYS HA 2.900 . 3.500 3.439 3.079 3.515 0.015 7 0 "[ . 1 . 2]" 1
103 1 12 VAL HA 1 14 VAL H 3.400 . 4.500 4.166 3.949 4.391 . 0 0 "[ . 1 . 2]" 1
104 1 12 VAL QG 1 15 PHE QB 2.800 . 3.500 3.455 3.120 3.536 0.036 3 0 "[ . 1 . 2]" 1
105 1 12 VAL QG 1 15 PHE H 3.700 . 4.500 4.328 4.166 4.432 . 0 0 "[ . 1 . 2]" 1
106 1 12 VAL HA 1 15 PHE H 3.100 . 4.500 3.953 3.457 4.337 . 0 0 "[ . 1 . 2]" 1
107 1 12 VAL HA 1 15 PHE QB 3.300 . 4.500 3.542 2.873 4.022 . 0 0 "[ . 1 . 2]" 1
108 1 13 LYS H 1 13 LYS QD 3.500 . 4.500 3.934 2.705 4.316 . 0 0 "[ . 1 . 2]" 1
109 1 13 LYS H 1 13 LYS HA 2.400 . 3.500 2.834 2.761 2.869 . 0 0 "[ . 1 . 2]" 1
110 1 13 LYS H 1 13 LYS QB 2.200 . 3.500 2.419 1.881 2.737 . 0 0 "[ . 1 . 2]" 1
111 1 13 LYS H 1 13 LYS QG 2.500 . 3.500 2.409 1.772 3.612 0.112 20 0 "[ . 1 . 2]" 1
112 1 13 LYS HA 1 13 LYS QD 2.600 . 3.500 3.411 2.464 3.642 0.142 9 0 "[ . 1 . 2]" 1
113 1 13 LYS HA 1 13 LYS QG 2.500 . 3.500 3.456 3.209 3.526 0.026 7 0 "[ . 1 . 2]" 1
114 1 13 LYS HA 1 13 LYS QB 2.000 . 2.500 2.208 2.148 2.398 . 0 0 "[ . 1 . 2]" 1
115 1 13 LYS QB 1 13 LYS QE 3.100 . 4.500 3.568 2.258 3.832 . 0 0 "[ . 1 . 2]" 1
116 1 13 LYS QB 1 13 LYS QD 2.400 . 3.500 2.280 2.117 2.949 . 0 0 "[ . 1 . 2]" 1
117 1 13 LYS QB 1 13 LYS QG 1.900 . 2.500 2.031 1.965 2.058 . 0 0 "[ . 1 . 2]" 1
118 1 13 LYS QD 1 13 LYS QG 2.000 . 2.500 2.114 2.039 2.145 . 0 0 "[ . 1 . 2]" 1
119 1 13 LYS QE 1 13 LYS QG 2.700 . 3.500 2.356 2.216 2.464 . 0 0 "[ . 1 . 2]" 1
120 1 13 LYS H 1 14 VAL QG 3.900 . 4.500 3.376 3.141 3.679 . 0 0 "[ . 1 . 2]" 1
121 1 13 LYS QB 1 14 VAL HA 3.200 . 4.500 4.490 4.027 4.603 0.103 7 0 "[ . 1 . 2]" 1
122 1 13 LYS HA 1 14 VAL H 2.100 . 3.500 3.290 3.240 3.375 . 0 0 "[ . 1 . 2]" 1
123 1 13 LYS QB 1 14 VAL H 2.400 . 3.500 3.487 2.805 3.637 0.137 9 0 "[ . 1 . 2]" 1
124 1 13 LYS QD 1 14 VAL H 3.500 . 4.500 3.669 3.196 4.557 0.057 20 0 "[ . 1 . 2]" 1
125 1 13 LYS QG 1 14 VAL H 3.000 . 3.500 2.764 2.442 3.637 0.137 2 0 "[ . 1 . 2]" 1
126 1 13 LYS HA 1 15 PHE H 2.900 . 3.500 3.611 3.548 3.636 0.136 6 0 "[ . 1 . 2]" 1
127 1 13 LYS HA 1 16 ASN H 3.200 . 4.500 2.931 2.558 3.707 . 0 0 "[ . 1 . 2]" 1
128 1 13 LYS HA 1 16 ASN QB 3.100 . 4.500 2.653 2.193 3.842 . 0 0 "[ . 1 . 2]" 1
129 1 14 VAL HA 1 14 VAL HB 2.200 . 3.500 2.637 2.442 3.118 . 0 0 "[ . 1 . 2]" 1
130 1 14 VAL H 1 14 VAL HA 2.300 . 3.500 2.776 2.704 2.834 . 0 0 "[ . 1 . 2]" 1
131 1 14 VAL H 1 14 VAL HB 2.200 . 3.500 2.728 2.185 3.545 0.045 9 0 "[ . 1 . 2]" 1
132 1 14 VAL MG1 1 14 VAL MG2 2.300 . 3.500 2.140 2.102 2.184 . 0 0 "[ . 1 . 2]" 1
133 1 14 VAL HB 1 14 VAL QG 2.100 . 3.500 1.935 1.913 1.948 . 0 0 "[ . 1 . 2]" 1
134 1 14 VAL HA 1 14 VAL QG 2.200 . 3.500 2.241 2.136 2.324 . 0 0 "[ . 1 . 2]" 1
135 1 14 VAL H 1 14 VAL QG 2.600 . 3.500 1.904 1.763 2.082 0.037 5 0 "[ . 1 . 2]" 1
136 1 14 VAL H 1 15 PHE QD 3.100 . 4.500 4.411 3.939 4.547 0.047 16 0 "[ . 1 . 2]" 1
137 1 14 VAL H 1 15 PHE QB 3.300 . 4.500 4.504 4.473 4.531 0.031 20 0 "[ . 1 . 2]" 1
138 1 14 VAL HA 1 15 PHE H 2.300 . 3.500 3.318 3.243 3.446 . 0 0 "[ . 1 . 2]" 1
139 1 14 VAL H 1 15 PHE H 2.400 . 3.500 2.383 2.272 2.672 . 0 0 "[ . 1 . 2]" 1
140 1 14 VAL MG2 1 15 PHE H 2.700 . 3.500 3.177 2.188 3.614 0.114 14 0 "[ . 1 . 2]" 1
141 1 14 VAL MG1 1 15 PHE H 2.700 . 3.500 2.945 2.025 3.691 0.191 19 0 "[ . 1 . 2]" 1
142 1 14 VAL HB 1 15 PHE H 2.300 . 3.500 3.372 2.533 3.657 0.157 18 0 "[ . 1 . 2]" 1
143 1 14 VAL H 1 16 ASN H 3.200 . 4.500 3.954 3.677 4.512 0.012 14 0 "[ . 1 . 2]" 1
144 1 14 VAL QG 1 16 ASN H 3.400 . 4.500 4.146 3.927 4.524 0.024 2 0 "[ . 1 . 2]" 1
145 1 14 VAL HA 1 17 HIS H 3.000 . 3.500 3.517 3.503 3.537 0.037 18 0 "[ . 1 . 2]" 1
146 1 14 VAL HA 1 17 HIS QB 3.000 . 3.500 2.932 2.350 3.548 0.048 17 0 "[ . 1 . 2]" 1
147 1 15 PHE H 1 15 PHE HA 2.500 . 3.500 2.896 2.742 2.962 . 0 0 "[ . 1 . 2]" 1
148 1 15 PHE H 1 15 PHE HB2 2.300 . 3.500 2.764 2.480 3.694 0.194 5 0 "[ . 1 . 2]" 1
149 1 15 PHE H 1 15 PHE QB 2.400 . 3.500 2.530 2.248 2.628 . 0 0 "[ . 1 . 2]" 1
150 1 15 PHE H 1 16 ASN H 2.400 . 3.500 2.479 2.225 2.833 . 0 0 "[ . 1 . 2]" 1
151 1 15 PHE H 1 16 ASN QB 3.500 . 4.500 4.230 4.011 4.511 0.011 2 0 "[ . 1 . 2]" 1
152 1 15 PHE QB 1 16 ASN H 2.600 . 3.500 3.032 2.640 3.551 0.051 5 0 "[ . 1 . 2]" 1
153 1 16 ASN H 1 16 ASN QD 3.700 . 4.500 4.365 3.667 4.503 0.003 20 0 "[ . 1 . 2]" 1
154 1 16 ASN QB 1 16 ASN QD 2.700 . 3.500 2.290 2.149 2.461 . 0 0 "[ . 1 . 2]" 1
155 1 16 ASN H 1 16 ASN QB 2.200 . 3.500 2.254 2.199 2.426 . 0 0 "[ . 1 . 2]" 1
156 1 16 ASN H 1 17 HIS H 3.100 . 4.500 2.515 2.379 2.736 . 0 0 "[ . 1 . 2]" 1
157 1 16 ASN QB 1 17 HIS H 3.100 . 4.500 2.610 2.328 2.924 . 0 0 "[ . 1 . 2]" 1
158 1 17 HIS H 1 17 HIS QB 2.500 . 3.500 2.275 2.033 2.519 . 0 0 "[ . 1 . 2]" 1
159 1 17 HIS H 1 17 HIS HA 2.000 . 2.500 2.639 2.604 2.689 0.189 11 0 "[ . 1 . 2]" 1
160 1 17 HIS HA 1 17 HIS QB 2.200 . 3.500 2.348 2.141 2.425 . 0 0 "[ . 1 . 2]" 1
161 1 17 HIS HA 1 18 GLY H 2.300 . 3.500 2.781 2.268 3.558 0.058 16 0 "[ . 1 . 2]" 1
162 1 17 HIS QB 1 18 GLY H 2.800 . 3.500 2.671 1.920 3.522 0.022 2 0 "[ . 1 . 2]" 1
163 1 18 GLY H 1 18 GLY QA 2.000 . 2.500 2.299 2.146 2.463 . 0 0 "[ . 1 . 2]" 1
164 1 18 GLY QA 1 19 GLU H 2.100 . 3.500 2.495 2.113 2.939 . 0 0 "[ . 1 . 2]" 1
165 1 18 GLY H 1 19 GLU H 2.400 . 3.500 2.689 1.795 3.524 0.024 20 0 "[ . 1 . 2]" 1
166 1 19 GLU H 1 19 GLU QG 2.500 . 3.500 2.796 1.909 3.560 0.060 12 0 "[ . 1 . 2]" 1
167 1 19 GLU QB 1 19 GLU QG 1.900 . 2.500 2.101 2.029 2.158 . 0 0 "[ . 1 . 2]" 1
168 1 19 GLU HA 1 19 GLU QG 2.400 . 3.500 2.841 2.209 3.553 0.053 16 0 "[ . 1 . 2]" 1
169 1 19 GLU H 1 20 HIS H 2.600 . 3.500 3.168 2.400 3.519 0.019 3 0 "[ . 1 . 2]" 1
170 1 19 GLU HA 1 20 HIS H 2.000 . 2.500 2.386 2.083 2.572 0.072 18 0 "[ . 1 . 2]" 1
171 1 20 HIS H 1 20 HIS HA 2.400 . 3.500 2.790 2.139 2.943 . 0 0 "[ . 1 . 2]" 1
172 1 20 HIS H 1 20 HIS QB 2.800 . 3.500 2.736 2.270 3.488 . 0 0 "[ . 1 . 2]" 1
173 1 20 HIS HA 1 20 HIS QB 2.500 . 3.500 2.370 2.191 2.485 . 0 0 "[ . 1 . 2]" 1
174 1 20 HIS QB 1 21 ILE H 2.900 . 3.500 2.187 1.795 3.323 0.005 1 0 "[ . 1 . 2]" 1
175 1 20 HIS HA 1 21 ILE H 2.100 . 3.500 3.028 2.245 3.571 0.071 17 0 "[ . 1 . 2]" 1
176 1 21 ILE H 1 21 ILE HA 2.600 . 3.500 2.877 2.817 2.912 . 0 0 "[ . 1 . 2]" 1
177 1 21 ILE H 1 21 ILE HB 2.300 . 3.500 3.486 2.317 3.573 0.073 17 0 "[ . 1 . 2]" 1
178 1 21 ILE H 1 21 ILE HG13 2.800 . 3.500 2.623 1.808 3.537 0.037 15 0 "[ . 1 . 2]" 1
179 1 21 ILE H 1 21 ILE HG12 2.800 . 3.500 2.155 1.816 3.521 0.021 1 0 "[ . 1 . 2]" 1
180 1 21 ILE HA 1 21 ILE MG 2.400 . 3.500 2.186 2.071 2.320 . 0 0 "[ . 1 . 2]" 1
181 1 21 ILE HB 1 21 ILE MG 2.100 . 3.500 2.166 2.150 2.172 . 0 0 "[ . 1 . 2]" 1
182 1 21 ILE HA 1 21 ILE HB 2.600 . 3.500 2.562 2.502 3.060 . 0 0 "[ . 1 . 2]" 1
183 1 21 ILE H 1 21 ILE MG 2.800 . 3.500 2.743 2.455 3.621 0.121 10 0 "[ . 1 . 2]" 1
184 1 21 ILE MD 1 21 ILE QG 2.200 . 3.500 1.939 1.936 1.943 . 0 0 "[ . 1 . 2]" 1
185 1 21 ILE HA 1 21 ILE QG 3.000 . 3.500 3.372 3.098 3.507 0.007 11 0 "[ . 1 . 2]" 1
186 1 21 ILE MG 1 22 HIS H 2.800 . 3.500 3.409 2.577 3.514 0.014 3 0 "[ . 1 . 2]" 1
187 1 21 ILE QG 1 22 HIS H 3.700 . 4.500 3.833 3.060 4.501 0.001 1 0 "[ . 1 . 2]" 1
188 1 21 ILE HB 1 22 HIS H 2.700 . 3.500 2.380 1.836 2.804 . 0 0 "[ . 1 . 2]" 1
189 1 21 ILE HA 1 22 HIS H 2.100 . 3.500 2.482 2.196 3.543 0.043 10 0 "[ . 1 . 2]" 1
190 1 21 ILE MG 1 23 HIS H 3.400 . 4.500 4.426 4.113 4.550 0.050 8 0 "[ . 1 . 2]" 1
191 1 22 HIS H 1 23 HIS H 2.900 . 3.500 2.293 1.792 2.863 0.008 2 0 "[ . 1 . 2]" 1
192 1 22 HIS H 1 22 HIS HA 2.600 . 3.500 2.789 2.126 2.947 . 0 0 "[ . 1 . 2]" 1
193 1 22 HIS HA 1 23 HIS H 2.200 . 3.500 3.256 2.522 3.550 0.050 9 0 "[ . 1 . 2]" 1
194 1 23 HIS H 1 23 HIS QB 2.900 . 3.500 2.722 2.236 3.514 0.014 7 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 3
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 9.404
_Distance_constraint_stats_list.Viol_max 0.060
_Distance_constraint_stats_list.Viol_rms 0.0161
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0277
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ILE 0.144 0.024 14 0 "[ . 1 . 2]"
1 11 GLN 0.144 0.024 14 0 "[ . 1 . 2]"
1 15 PHE 0.326 0.060 16 0 "[ . 1 . 2]"
1 17 HIS 0.326 0.060 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 10 ILE MD 1 11 GLN H 2.400 . 3.500 3.354 2.618 3.524 0.024 14 0 "[ . 1 . 2]" 2
2 1 4 LEU QB 1 7 PHE H 3.400 . 4.500 3.044 2.147 3.719 . 0 0 "[ . 1 . 2]" 2
3 1 15 PHE QD 1 17 HIS H 3.200 . 4.500 3.766 2.644 4.560 0.060 16 0 "[ . 1 . 2]" 2
stop_
save_