NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
459258 |
2kvh   |
16797 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kvh
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 128
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 27.098
_Distance_constraint_stats_list.Viol_max 0.368
_Distance_constraint_stats_list.Viol_rms 0.0102
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0354
_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 GLU 0.018 0.010 9 0 "[ . 1 .]"
1 2 LYS 0.018 0.010 9 0 "[ . 1 .]"
1 3 PRO 0.078 0.078 5 0 "[ . 1 .]"
1 4 PHE 0.078 0.078 5 0 "[ . 1 .]"
1 5 SER 0.058 0.027 15 0 "[ . 1 .]"
1 6 CYS 0.099 0.022 12 0 "[ . 1 .]"
1 7 SER 0.000 0.000 . 0 "[ . 1 .]"
1 8 LEU 0.231 0.061 13 0 "[ . 1 .]"
1 9 CYS 0.211 0.061 13 0 "[ . 1 .]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 11 GLN 0.121 0.022 12 0 "[ . 1 .]"
1 12 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 13 SER 0.058 0.027 15 0 "[ . 1 .]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 15 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 16 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 17 SER 0.000 0.000 . 0 "[ . 1 .]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 19 MET 0.000 0.000 . 0 "[ . 1 .]"
1 20 THR 1.278 0.368 11 0 "[ . 1 .]"
1 21 LYS 0.455 0.368 11 0 "[ . 1 .]"
1 22 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 23 LEU 0.823 0.064 5 0 "[ . 1 .]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 25 THR 0.000 0.000 . 0 "[ . 1 .]"
1 26 HIS 0.068 0.025 6 0 "[ . 1 .]"
1 27 GLY 0.015 0.015 10 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 1 GLU HA 1 2 LYS H 2.000 . 3.500 2.651 2.199 3.510 0.010 9 0 "[ . 1 .]" 1
2 1 1 GLU QG 1 2 LYS H 2.000 . 6.000 3.690 2.135 4.632 . 0 0 "[ . 1 .]" 1
3 1 1 GLU QB 1 2 LYS H 2.000 . 5.000 3.318 2.103 4.013 . 0 0 "[ . 1 .]" 1
4 1 2 LYS HA 1 3 PRO QD 2.000 . 3.000 2.032 1.950 2.143 . 0 0 "[ . 1 .]" 1
5 1 4 PHE H 1 13 SER H 2.000 . 5.000 4.251 3.291 4.915 . 0 0 "[ . 1 .]" 1
6 1 3 PRO QD 1 4 PHE H 2.000 . 6.000 4.708 3.337 5.045 . 0 0 "[ . 1 .]" 1
7 1 3 PRO QB 1 4 PHE H 2.000 . 6.000 2.944 1.722 3.853 0.078 5 0 "[ . 1 .]" 1
8 1 4 PHE HA 1 5 SER H 2.000 . 3.000 2.293 2.190 2.507 . 0 0 "[ . 1 .]" 1
9 1 4 PHE QB 1 5 SER H 2.000 . 6.000 3.596 3.021 3.938 . 0 0 "[ . 1 .]" 1
10 1 5 SER HA 1 12 ARG HA 2.000 . 3.000 2.173 2.105 2.201 . 0 0 "[ . 1 .]" 1
11 1 5 SER HA 1 13 SER H 2.000 . 3.500 3.392 2.761 3.527 0.027 15 0 "[ . 1 .]" 1
12 1 5 SER HA 1 11 GLN QG 2.000 . 5.000 4.276 3.907 4.494 . 0 0 "[ . 1 .]" 1
13 1 5 SER QB 1 11 GLN QG 2.000 . 6.000 4.576 4.016 4.789 . 0 0 "[ . 1 .]" 1
14 1 6 CYS H 1 11 GLN H 2.000 . 3.500 3.462 3.124 3.522 0.022 12 0 "[ . 1 .]" 1
15 1 6 CYS H 1 12 ARG HA 2.000 . 4.000 3.480 3.143 3.888 . 0 0 "[ . 1 .]" 1
16 1 5 SER HA 1 6 CYS H 2.000 . 3.000 2.403 2.331 2.512 . 0 0 "[ . 1 .]" 1
17 1 5 SER QB 1 6 CYS H 2.000 . 4.000 2.658 2.335 2.866 . 0 0 "[ . 1 .]" 1
18 1 6 CYS H 1 12 ARG QD 2.000 . 7.000 5.801 3.793 6.270 . 0 0 "[ . 1 .]" 1
19 1 6 CYS H 1 12 ARG QB 2.000 . 6.000 5.001 4.274 5.352 . 0 0 "[ . 1 .]" 1
20 1 6 CYS HA 1 7 SER H 2.000 . 6.000 2.624 2.594 2.654 . 0 0 "[ . 1 .]" 1
21 1 6 CYS QB 1 11 GLN QG 2.000 . 7.000 2.296 2.010 2.934 . 0 0 "[ . 1 .]" 1
22 1 7 SER H 1 8 LEU H 2.000 . 4.000 2.770 2.429 3.190 . 0 0 "[ . 1 .]" 1
23 1 8 LEU H 1 9 CYS H 2.000 . 4.000 3.945 3.746 4.061 0.061 13 0 "[ . 1 .]" 1
24 1 8 LEU HA 1 9 CYS H 2.000 . 5.000 2.283 2.235 2.296 . 0 0 "[ . 1 .]" 1
25 1 9 CYS H 1 10 PRO QD 2.000 . 5.000 3.092 2.464 3.932 . 0 0 "[ . 1 .]" 1
26 1 8 LEU HG 1 9 CYS H 2.000 . 5.000 3.957 3.412 4.366 . 0 0 "[ . 1 .]" 1
27 1 8 LEU QD 1 9 CYS H 2.000 . 5.000 3.125 2.739 3.666 . 0 0 "[ . 1 .]" 1
28 1 9 CYS HA 1 10 PRO QD 2.000 . 3.000 1.996 1.954 2.040 . 0 0 "[ . 1 .]" 1
29 1 9 CYS HA 1 11 GLN H 2.000 . 5.000 4.944 4.788 5.010 0.010 13 0 "[ . 1 .]" 1
30 1 10 PRO HA 1 11 GLN H 2.000 . 5.000 2.480 2.440 2.554 . 0 0 "[ . 1 .]" 1
31 1 6 CYS QB 1 11 GLN H 2.000 . 6.000 3.508 3.318 3.657 . 0 0 "[ . 1 .]" 1
32 1 9 CYS QB 1 11 GLN H 2.000 . 7.000 4.136 3.803 4.332 . 0 0 "[ . 1 .]" 1
33 1 10 PRO QB 1 11 GLN H 2.000 . 6.000 3.926 3.898 3.977 . 0 0 "[ . 1 .]" 1
34 1 11 GLN HA 1 12 ARG HA 2.000 . 6.000 4.476 4.451 4.541 . 0 0 "[ . 1 .]" 1
35 1 11 GLN HA 1 12 ARG H 2.000 . 3.000 2.287 2.222 2.445 . 0 0 "[ . 1 .]" 1
36 1 12 ARG HA 1 13 SER H 2.000 . 3.000 2.280 2.198 2.414 . 0 0 "[ . 1 .]" 1
37 1 4 PHE QB 1 13 SER H 2.000 . 7.000 3.658 2.813 4.387 . 0 0 "[ . 1 .]" 1
38 1 12 ARG QB 1 13 SER H 2.000 . 6.000 2.930 2.542 3.277 . 0 0 "[ . 1 .]" 1
39 1 13 SER QB 1 19 MET QG 2.000 . 6.000 3.083 2.257 3.591 . 0 0 "[ . 1 .]" 1
40 1 13 SER QB 1 19 MET QB 2.000 . 4.000 2.546 2.163 2.955 . 0 0 "[ . 1 .]" 1
41 1 13 SER QB 1 18 ALA MB 2.000 . 4.000 2.522 2.169 2.869 . 0 0 "[ . 1 .]" 1
42 1 14 ARG HA 1 15 ASP H 2.000 . 5.000 3.528 3.349 3.587 . 0 0 "[ . 1 .]" 1
43 1 13 SER QB 1 15 ASP H 2.000 . 5.000 3.319 2.505 4.108 . 0 0 "[ . 1 .]" 1
44 1 14 ARG QB 1 15 ASP H 2.000 . 5.000 2.732 2.142 3.800 . 0 0 "[ . 1 .]" 1
45 1 15 ASP H 1 18 ALA MB 2.000 . 4.000 3.031 2.831 3.199 . 0 0 "[ . 1 .]" 1
46 1 15 ASP QB 1 18 ALA MB 2.000 . 5.000 3.352 2.911 3.617 . 0 0 "[ . 1 .]" 1
47 1 16 PHE H 1 17 SER H 2.000 . 6.000 2.715 2.460 2.962 . 0 0 "[ . 1 .]" 1
48 1 16 PHE QD 1 23 LEU QD 2.000 . 7.000 4.631 4.325 4.842 . 0 0 "[ . 1 .]" 1
49 1 17 SER H 1 18 ALA H 2.000 . 5.000 2.938 2.777 3.055 . 0 0 "[ . 1 .]" 1
50 1 17 SER H 1 19 MET H 2.000 . 6.000 3.977 3.839 4.161 . 0 0 "[ . 1 .]" 1
51 1 16 PHE HA 1 17 SER H 2.000 . 5.000 3.536 3.503 3.555 . 0 0 "[ . 1 .]" 1
52 1 16 PHE QB 1 17 SER H 2.000 . 6.000 2.689 2.563 2.859 . 0 0 "[ . 1 .]" 1
53 1 15 ASP QB 1 17 SER H 2.000 . 4.000 2.696 2.450 3.121 . 0 0 "[ . 1 .]" 1
54 1 18 ALA H 1 19 MET H 2.000 . 4.000 2.497 2.307 2.628 . 0 0 "[ . 1 .]" 1
55 1 17 SER QB 1 18 ALA H 2.000 . 4.000 2.703 2.099 3.335 . 0 0 "[ . 1 .]" 1
56 1 15 ASP QB 1 18 ALA H 2.000 . 5.000 2.815 2.663 2.965 . 0 0 "[ . 1 .]" 1
57 1 18 ALA H 1 19 MET QB 2.000 . 6.000 4.286 4.106 4.430 . 0 0 "[ . 1 .]" 1
58 1 18 ALA HA 1 21 LYS QB 2.000 . 4.000 3.167 3.119 3.209 . 0 0 "[ . 1 .]" 1
59 1 18 ALA MB 1 19 MET HA 2.000 . 6.000 3.810 3.697 3.904 . 0 0 "[ . 1 .]" 1
60 1 18 ALA MB 1 19 MET QB 2.000 . 6.000 3.907 3.817 4.001 . 0 0 "[ . 1 .]" 1
61 1 19 MET H 1 20 THR H 2.000 . 4.000 2.545 2.405 2.689 . 0 0 "[ . 1 .]" 1
62 1 16 PHE HA 1 19 MET H 2.000 . 5.000 3.076 2.812 3.187 . 0 0 "[ . 1 .]" 1
63 1 16 PHE QB 1 19 MET H 2.000 . 6.000 4.719 4.525 4.898 . 0 0 "[ . 1 .]" 1
64 1 18 ALA MB 1 19 MET H 2.000 . 4.000 2.730 2.557 2.854 . 0 0 "[ . 1 .]" 1
65 1 19 MET H 1 20 THR HG1 2.000 . 6.000 4.096 3.599 4.281 . 0 0 "[ . 1 .]" 1
66 1 19 MET HA 1 22 HIS QB 2.000 . 4.000 2.512 2.336 2.705 . 0 0 "[ . 1 .]" 1
67 1 20 THR H 1 21 LYS H 2.000 . 4.000 2.709 2.614 2.792 . 0 0 "[ . 1 .]" 1
68 1 19 MET HA 1 20 THR H 2.000 . 5.000 3.504 3.471 3.549 . 0 0 "[ . 1 .]" 1
69 1 16 PHE QB 1 20 THR H 2.000 . 6.000 4.696 4.424 4.952 . 0 0 "[ . 1 .]" 1
70 1 19 MET QB 1 20 THR H 2.000 . 4.000 2.826 2.607 2.958 . 0 0 "[ . 1 .]" 1
71 1 18 ALA MB 1 20 THR H 2.000 . 6.000 4.421 4.279 4.558 . 0 0 "[ . 1 .]" 1
72 1 21 LYS H 1 23 LEU H 2.000 . 6.000 4.351 4.282 4.438 . 0 0 "[ . 1 .]" 1
73 1 21 LYS H 1 22 HIS H 2.000 . 4.000 2.742 2.720 2.769 . 0 0 "[ . 1 .]" 1
74 1 19 MET H 1 21 LYS H 2.000 . 6.000 4.468 4.378 4.597 . 0 0 "[ . 1 .]" 1
75 1 18 ALA H 1 21 LYS H 2.000 . 6.000 5.103 4.978 5.209 . 0 0 "[ . 1 .]" 1
76 1 20 THR HA 1 21 LYS H 2.000 . 5.000 3.586 3.574 3.591 . 0 0 "[ . 1 .]" 1
77 1 20 THR HB 1 21 LYS H 2.000 . 5.000 3.173 2.925 3.439 . 0 0 "[ . 1 .]" 1
78 1 21 LYS H 1 22 HIS QB 2.000 . 5.000 4.394 4.343 4.436 . 0 0 "[ . 1 .]" 1
79 1 20 THR HG1 1 21 LYS H 2.000 . 6.000 2.469 1.432 3.224 0.368 11 0 "[ . 1 .]" 1
80 1 21 LYS QB 1 25 THR HB 2.000 . 4.000 3.405 3.237 3.546 . 0 0 "[ . 1 .]" 1
81 1 22 HIS H 1 23 LEU H 2.000 . 4.000 2.842 2.792 2.888 . 0 0 "[ . 1 .]" 1
82 1 19 MET HA 1 22 HIS H 2.000 . 4.000 3.534 3.437 3.666 . 0 0 "[ . 1 .]" 1
83 1 20 THR HA 1 22 HIS H 2.000 . 5.000 4.207 4.122 4.334 . 0 0 "[ . 1 .]" 1
84 1 21 LYS HA 1 22 HIS H 2.000 . 4.000 3.529 3.519 3.541 . 0 0 "[ . 1 .]" 1
85 1 21 LYS QB 1 22 HIS H 2.000 . 3.000 2.565 2.454 2.693 . 0 0 "[ . 1 .]" 1
86 1 21 LYS QG 1 22 HIS H 2.000 . 5.000 4.064 3.813 4.312 . 0 0 "[ . 1 .]" 1
87 1 22 HIS HA 1 25 THR HB 2.000 . 4.000 3.143 2.659 3.538 . 0 0 "[ . 1 .]" 1
88 1 22 HIS HA 1 25 THR HG1 2.000 . 4.000 2.011 1.944 2.079 . 0 0 "[ . 1 .]" 1
89 1 22 HIS HD1 1 26 HIS HD1 2.000 . 5.000 3.921 3.838 3.979 . 0 0 "[ . 1 .]" 1
90 1 22 HIS HA 1 22 HIS HD1 2.000 . 5.000 2.543 2.474 2.659 . 0 0 "[ . 1 .]" 1
91 1 22 HIS HD1 1 23 LEU HA 2.000 . 5.000 3.306 3.197 3.440 . 0 0 "[ . 1 .]" 1
92 1 11 GLN QG 1 22 HIS HD1 2.000 . 6.000 3.337 2.839 3.801 . 0 0 "[ . 1 .]" 1
93 1 22 HIS HD1 1 23 LEU QB 2.000 . 6.000 4.678 4.619 4.724 . 0 0 "[ . 1 .]" 1
94 1 22 HIS HD1 1 25 THR HG1 2.000 . 6.000 2.442 2.276 2.564 . 0 0 "[ . 1 .]" 1
95 1 22 HIS HD1 1 23 LEU QD 2.000 . 5.000 2.596 2.395 2.794 . 0 0 "[ . 1 .]" 1
96 1 22 HIS HE1 1 26 HIS HD1 2.000 . 6.000 2.960 2.816 3.068 . 0 0 "[ . 1 .]" 1
97 1 22 HIS HE1 1 23 LEU QB 2.000 . 6.000 5.307 5.258 5.428 . 0 0 "[ . 1 .]" 1
98 1 22 HIS HE1 1 25 THR HG1 2.000 . 6.000 4.381 4.218 4.447 . 0 0 "[ . 1 .]" 1
99 1 23 LEU H 1 24 ARG H 2.000 . 4.000 2.578 2.486 2.805 . 0 0 "[ . 1 .]" 1
100 1 22 HIS HD1 1 23 LEU H 2.000 . 5.000 3.615 3.473 3.684 . 0 0 "[ . 1 .]" 1
101 1 22 HIS HA 1 23 LEU H 2.000 . 5.000 3.577 3.568 3.589 . 0 0 "[ . 1 .]" 1
102 1 20 THR HB 1 23 LEU H 2.000 . 5.000 5.055 5.043 5.064 0.064 5 0 "[ . 1 .]" 1
103 1 22 HIS QB 1 23 LEU H 2.000 . 4.000 2.716 2.595 2.786 . 0 0 "[ . 1 .]" 1
104 1 23 LEU HA 1 26 HIS HD1 2.000 . 3.500 2.163 2.130 2.178 . 0 0 "[ . 1 .]" 1
105 1 22 HIS H 1 24 ARG H 2.000 . 5.000 4.124 3.971 4.307 . 0 0 "[ . 1 .]" 1
106 1 24 ARG H 1 25 THR H 2.000 . 4.000 2.430 2.350 2.523 . 0 0 "[ . 1 .]" 1
107 1 23 LEU HA 1 24 ARG H 2.000 . 4.000 3.546 3.519 3.572 . 0 0 "[ . 1 .]" 1
108 1 24 ARG H 1 25 THR HG1 2.000 . 6.000 4.419 4.224 4.649 . 0 0 "[ . 1 .]" 1
109 1 23 LEU QD 1 24 ARG H 2.000 . 5.000 3.689 3.546 3.789 . 0 0 "[ . 1 .]" 1
110 1 24 ARG HA 1 25 THR H 2.000 . 4.000 3.442 3.410 3.502 . 0 0 "[ . 1 .]" 1
111 1 23 LEU H 1 25 THR H 2.000 . 5.000 3.723 3.655 3.866 . 0 0 "[ . 1 .]" 1
112 1 25 THR H 1 26 HIS H 2.000 . 4.000 2.205 2.134 2.346 . 0 0 "[ . 1 .]" 1
113 1 22 HIS HA 1 25 THR H 2.000 . 5.000 3.365 3.190 3.486 . 0 0 "[ . 1 .]" 1
114 1 23 LEU HA 1 25 THR H 2.000 . 5.000 3.935 3.773 4.235 . 0 0 "[ . 1 .]" 1
115 1 25 THR H 1 26 HIS QB 2.000 . 5.000 4.042 3.946 4.142 . 0 0 "[ . 1 .]" 1
116 1 24 ARG QB 1 25 THR H 2.000 . 4.000 3.006 2.850 3.136 . 0 0 "[ . 1 .]" 1
117 1 24 ARG QG 1 25 THR H 2.000 . 5.000 4.180 3.509 4.515 . 0 0 "[ . 1 .]" 1
118 1 26 HIS H 1 27 GLY H 2.000 . 5.000 3.730 2.878 4.684 . 0 0 "[ . 1 .]" 1
119 1 25 THR HA 1 26 HIS H 2.000 . 5.000 3.360 3.297 3.415 . 0 0 "[ . 1 .]" 1
120 1 23 LEU HA 1 26 HIS H 2.000 . 5.000 3.233 3.145 3.339 . 0 0 "[ . 1 .]" 1
121 1 25 THR HG1 1 26 HIS H 2.000 . 6.000 2.664 2.390 2.868 . 0 0 "[ . 1 .]" 1
122 1 9 CYS HA 1 26 HIS HE1 2.000 . 5.000 4.796 4.562 5.006 0.006 9 0 "[ . 1 .]" 1
123 1 6 CYS QB 1 26 HIS HE1 2.000 . 6.000 5.174 4.968 5.344 . 0 0 "[ . 1 .]" 1
124 1 9 CYS QB 1 26 HIS HE1 2.000 . 4.500 2.689 2.436 2.958 . 0 0 "[ . 1 .]" 1
125 1 8 LEU HG 1 26 HIS HE1 2.000 . 6.000 5.102 3.840 6.025 0.025 6 0 "[ . 1 .]" 1
126 1 8 LEU QD 1 26 HIS HE1 2.000 . 6.000 3.821 2.772 4.453 . 0 0 "[ . 1 .]" 1
127 1 26 HIS HA 1 27 GLY H 2.000 . 5.000 3.029 2.190 3.586 . 0 0 "[ . 1 .]" 1
128 1 26 HIS QB 1 27 GLY H 2.000 . 5.000 2.857 1.785 3.905 0.015 10 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 4
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 4.878
_Distance_constraint_stats_list.Viol_max 0.028
_Distance_constraint_stats_list.Viol_rms 0.0062
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0054
_Distance_constraint_stats_list.Viol_average_violations_only 0.0077
_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 6 CYS 0.047 0.013 4 0 "[ . 1 .]"
1 9 CYS 0.088 0.020 11 0 "[ . 1 .]"
1 22 HIS 0.061 0.012 11 0 "[ . 1 .]"
1 26 HIS 0.130 0.028 11 0 "[ . 1 .]"
2 1 ZN 0.325 0.028 11 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 6 CYS SG 2 1 ZN ZN 2.300 2.250 2.350 2.350 2.336 2.363 0.013 4 0 "[ . 1 .]" 2
2 1 9 CYS SG 2 1 ZN ZN 2.300 2.250 2.350 2.352 2.295 2.370 0.020 11 0 "[ . 1 .]" 2
3 1 22 HIS NE2 2 1 ZN ZN 2.000 . 2.050 2.048 1.965 2.062 0.012 11 0 "[ . 1 .]" 2
4 1 26 HIS NE2 2 1 ZN ZN 2.000 . 2.050 2.055 1.994 2.078 0.028 11 0 "[ . 1 .]" 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 4
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 2.782
_Distance_constraint_stats_list.Viol_max 0.022
_Distance_constraint_stats_list.Viol_rms 0.0060
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0031
_Distance_constraint_stats_list.Viol_average_violations_only 0.0116
_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 PHE 0.027 0.007 9 0 "[ . 1 .]"
1 6 CYS 0.158 0.022 2 0 "[ . 1 .]"
1 11 GLN 0.158 0.022 2 0 "[ . 1 .]"
1 13 SER 0.027 0.007 9 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 6 CYS H 1 11 GLN O 1.800 . 2.300 2.296 2.182 2.322 0.022 2 0 "[ . 1 .]" 3
2 1 6 CYS N 1 11 GLN O 2.800 2.800 3.300 3.226 3.090 3.279 . 0 0 "[ . 1 .]" 3
3 1 4 PHE O 1 13 SER H 1.800 . 2.300 2.242 2.077 2.307 0.007 9 0 "[ . 1 .]" 3
4 1 4 PHE O 1 13 SER N 2.800 2.800 3.300 3.193 3.044 3.278 . 0 0 "[ . 1 .]" 3
stop_
save_
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