NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449178 |
2ojo   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ojo
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 209
_Distance_constraint_stats_list.Viol_count 416
_Distance_constraint_stats_list.Viol_total 375.671
_Distance_constraint_stats_list.Viol_max 0.271
_Distance_constraint_stats_list.Viol_rms 0.0209
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0452
_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 PHE 0.790 0.074 12 0 "[ . 1 . 2]"
1 3 HIS 1.812 0.074 12 0 "[ . 1 . 2]"
1 4 HIS 2.939 0.081 15 0 "[ . 1 . 2]"
1 5 ILE 3.458 0.189 15 0 "[ . 1 . 2]"
1 6 PHE 2.108 0.079 17 0 "[ . 1 . 2]"
1 7 ARG 1.369 0.219 14 0 "[ . 1 . 2]"
1 8 ALA 0.257 0.078 8 0 "[ . 1 . 2]"
1 9 ILE 0.468 0.054 7 0 "[ . 1 . 2]"
1 10 VAL 0.384 0.054 7 0 "[ . 1 . 2]"
1 11 HIS 0.068 0.033 19 0 "[ . 1 . 2]"
1 12 VAL 0.477 0.044 16 0 "[ . 1 . 2]"
1 13 ALA 0.360 0.044 16 0 "[ . 1 . 2]"
1 14 LYS 0.051 0.015 1 0 "[ . 1 . 2]"
1 15 THR 5.195 0.271 7 0 "[ . 1 . 2]"
1 16 ILE 1.599 0.101 13 0 "[ . 1 . 2]"
1 17 HIS 1.249 0.092 13 0 "[ . 1 . 2]"
1 18 ARG 5.852 0.271 7 0 "[ . 1 . 2]"
1 19 LEU 0.908 0.072 13 0 "[ . 1 . 2]"
1 20 VAL 3.879 0.101 13 0 "[ . 1 . 2]"
1 21 THR 1.792 0.080 14 0 "[ . 1 . 2]"
1 22 GLY 0.306 0.060 5 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 PHE H 1 3 HIS H 4.000 . 5.000 2.871 2.393 3.299 . 0 0 "[ . 1 . 2]" 1
2 1 3 HIS H 1 4 HIS H 4.000 . 5.500 2.763 2.429 3.199 . 0 0 "[ . 1 . 2]" 1
3 1 4 HIS H 1 5 ILE H 4.000 . 5.000 2.901 2.488 3.272 . 0 0 "[ . 1 . 2]" 1
4 1 5 ILE H 1 6 PHE H 4.000 . 5.000 2.884 2.504 3.205 . 0 0 "[ . 1 . 2]" 1
5 1 6 PHE H 1 7 ARG H 4.000 . 5.000 2.708 2.519 2.877 . 0 0 "[ . 1 . 2]" 1
6 1 7 ARG H 1 8 ALA H 3.000 . 3.500 2.635 2.363 3.071 . 0 0 "[ . 1 . 2]" 1
7 1 8 ALA H 1 9 ILE H 4.000 . 5.500 2.884 2.445 3.225 . 0 0 "[ . 1 . 2]" 1
8 1 9 ILE H 1 10 VAL H 4.000 . 5.000 2.742 2.486 3.351 . 0 0 "[ . 1 . 2]" 1
9 1 10 VAL H 1 11 HIS H 4.000 . 5.000 2.797 2.551 3.131 . 0 0 "[ . 1 . 2]" 1
10 1 11 HIS H 1 12 VAL H 4.000 . 5.000 2.921 2.714 3.157 . 0 0 "[ . 1 . 2]" 1
11 1 12 VAL H 1 13 ALA H 3.000 . 3.500 2.984 2.757 3.212 . 0 0 "[ . 1 . 2]" 1
12 1 13 ALA H 1 14 LYS H 4.000 . 5.000 2.780 2.473 3.006 . 0 0 "[ . 1 . 2]" 1
13 1 14 LYS H 1 15 THR H 4.000 . 5.000 2.880 2.529 3.246 . 0 0 "[ . 1 . 2]" 1
14 1 15 THR H 1 16 ILE H 4.000 . 5.000 3.000 2.781 3.264 . 0 0 "[ . 1 . 2]" 1
15 1 16 ILE H 1 17 HIS H 4.000 . 5.000 2.928 2.828 3.135 . 0 0 "[ . 1 . 2]" 1
16 1 17 HIS H 1 18 ARG H 4.000 . 5.000 2.533 2.417 2.710 . 0 0 "[ . 1 . 2]" 1
17 1 18 ARG H 1 19 LEU H 4.000 . 5.000 2.467 2.354 2.706 . 0 0 "[ . 1 . 2]" 1
18 1 19 LEU H 1 20 VAL H 4.000 . 5.000 2.508 2.434 2.759 . 0 0 "[ . 1 . 2]" 1
19 1 20 VAL H 1 21 THR H 3.000 . 3.500 2.549 2.435 2.617 . 0 0 "[ . 1 . 2]" 1
20 1 21 THR H 1 22 GLY H 3.000 . 3.500 2.449 2.419 2.557 . 0 0 "[ . 1 . 2]" 1
21 1 2 PHE HA 1 3 HIS H 3.000 . 3.500 3.522 3.433 3.574 0.074 12 0 "[ . 1 . 2]" 1
22 1 3 HIS HA 1 4 HIS H 3.000 . 3.500 3.547 3.503 3.574 0.074 12 0 "[ . 1 . 2]" 1
23 1 4 HIS HA 1 5 ILE H 3.000 . 3.500 3.565 3.518 3.581 0.081 15 0 "[ . 1 . 2]" 1
24 1 5 ILE HA 1 6 PHE H 3.000 . 3.500 3.547 3.496 3.573 0.073 8 0 "[ . 1 . 2]" 1
25 1 6 PHE HA 1 7 ARG H 3.000 . 3.500 3.515 3.424 3.561 0.061 2 0 "[ . 1 . 2]" 1
26 1 7 ARG HA 1 8 ALA H 4.000 . 5.000 3.569 3.471 3.591 . 0 0 "[ . 1 . 2]" 1
27 1 8 ALA HA 1 9 ILE H 4.000 . 5.000 3.571 3.530 3.598 . 0 0 "[ . 1 . 2]" 1
28 1 9 ILE HA 1 10 VAL H 4.000 . 5.000 3.574 3.540 3.593 . 0 0 "[ . 1 . 2]" 1
29 1 10 VAL HA 1 11 HIS H 4.000 . 5.000 3.567 3.417 3.594 . 0 0 "[ . 1 . 2]" 1
30 1 11 HIS HA 1 12 VAL H 4.000 . 5.000 3.578 3.454 3.597 . 0 0 "[ . 1 . 2]" 1
31 1 12 VAL HA 1 13 ALA H 4.000 . 5.000 3.569 3.552 3.584 . 0 0 "[ . 1 . 2]" 1
32 1 13 ALA HA 1 14 LYS H 4.000 . 5.000 3.563 3.469 3.592 . 0 0 "[ . 1 . 2]" 1
33 1 14 LYS HA 1 15 THR H 4.000 . 5.000 3.586 3.569 3.593 . 0 0 "[ . 1 . 2]" 1
34 1 15 THR HA 1 16 ILE H 4.000 . 5.000 3.599 3.583 3.607 . 0 0 "[ . 1 . 2]" 1
35 1 16 ILE HA 1 17 HIS H 4.000 . 5.000 3.566 3.535 3.582 . 0 0 "[ . 1 . 2]" 1
36 1 17 HIS HA 1 18 ARG H 4.000 . 5.000 3.507 3.492 3.521 . 0 0 "[ . 1 . 2]" 1
37 1 18 ARG HA 1 19 LEU H 4.000 . 5.000 3.566 3.534 3.584 . 0 0 "[ . 1 . 2]" 1
38 1 19 LEU HA 1 20 VAL H 3.000 . 3.500 3.540 3.526 3.572 0.072 13 0 "[ . 1 . 2]" 1
39 1 20 VAL HA 1 21 THR H 3.000 . 3.500 3.527 3.514 3.549 0.049 15 0 "[ . 1 . 2]" 1
40 1 21 THR HA 1 22 GLY H 3.000 . 3.500 3.507 3.463 3.560 0.060 5 0 "[ . 1 . 2]" 1
41 1 2 PHE HA 1 5 ILE H 3.000 . 4.000 3.838 3.304 4.029 0.029 15 0 "[ . 1 . 2]" 1
42 1 3 HIS HA 1 6 PHE H 4.000 . 5.000 3.757 3.152 4.165 . 0 0 "[ . 1 . 2]" 1
43 1 4 HIS HA 1 7 ARG H 4.000 . 4.500 3.383 3.233 3.594 . 0 0 "[ . 1 . 2]" 1
44 1 5 ILE HA 1 8 ALA H 4.000 . 4.500 3.727 3.351 4.507 0.007 8 0 "[ . 1 . 2]" 1
45 1 6 PHE HA 1 9 ILE H 4.000 . 4.500 4.160 3.886 4.509 0.009 14 0 "[ . 1 . 2]" 1
46 1 7 ARG HA 1 10 VAL H 4.000 . 4.500 3.736 3.325 4.363 . 0 0 "[ . 1 . 2]" 1
47 1 8 ALA HA 1 11 HIS H 4.000 . 4.500 3.950 3.475 4.216 . 0 0 "[ . 1 . 2]" 1
48 1 9 ILE HA 1 12 VAL H 3.000 . 4.000 3.902 3.572 4.036 0.036 20 0 "[ . 1 . 2]" 1
49 1 10 VAL HA 1 13 ALA H 3.000 . 4.000 3.890 3.486 4.017 0.017 19 0 "[ . 1 . 2]" 1
50 1 11 HIS HA 1 14 LYS H 4.000 . 5.000 3.812 3.323 4.546 . 0 0 "[ . 1 . 2]" 1
51 1 12 VAL HA 1 15 THR H 4.000 . 5.000 4.165 3.719 4.623 . 0 0 "[ . 1 . 2]" 1
52 1 13 ALA HA 1 16 ILE H 4.000 . 5.000 4.244 3.794 4.790 . 0 0 "[ . 1 . 2]" 1
53 1 14 LYS HA 1 17 HIS H 4.000 . 5.000 3.952 3.681 4.263 . 0 0 "[ . 1 . 2]" 1
54 1 16 ILE HA 1 19 LEU H 4.000 . 5.000 3.425 2.994 3.779 . 0 0 "[ . 1 . 2]" 1
55 1 17 HIS HA 1 20 VAL H 3.000 . 3.500 3.554 3.530 3.592 0.092 13 0 "[ . 1 . 2]" 1
56 1 18 ARG HA 1 21 THR H 3.000 . 3.500 3.549 3.523 3.580 0.080 14 0 "[ . 1 . 2]" 1
57 1 19 LEU HA 1 22 GLY H 3.000 . 3.500 3.388 3.231 3.514 0.014 11 0 "[ . 1 . 2]" 1
58 1 2 PHE HA 1 6 PHE H 4.000 . 5.000 4.428 3.708 5.023 0.023 19 0 "[ . 1 . 2]" 1
59 1 4 HIS HA 1 8 ALA H 3.000 . 4.000 3.935 3.595 4.023 0.023 20 0 "[ . 1 . 2]" 1
60 1 5 ILE HA 1 9 ILE H 4.000 . 4.500 3.752 3.216 4.188 . 0 0 "[ . 1 . 2]" 1
61 1 6 PHE HA 1 10 VAL H 3.000 . 4.000 3.911 3.437 4.032 0.032 4 0 "[ . 1 . 2]" 1
62 1 7 ARG HA 1 11 HIS H 4.000 . 5.000 3.724 3.024 4.573 . 0 0 "[ . 1 . 2]" 1
63 1 8 ALA HA 1 12 VAL H 4.000 . 4.500 4.135 3.680 4.517 0.017 12 0 "[ . 1 . 2]" 1
64 1 10 VAL HA 1 14 LYS H 3.000 . 4.000 3.722 3.346 4.010 0.010 4 0 "[ . 1 . 2]" 1
65 1 11 HIS HA 1 15 THR H 3.000 . 3.500 3.304 2.714 3.512 0.012 19 0 "[ . 1 . 2]" 1
66 1 12 VAL HA 1 16 ILE H 3.000 . 4.000 3.595 2.747 4.014 0.014 13 0 "[ . 1 . 2]" 1
67 1 13 ALA HA 1 17 HIS H 3.000 . 4.000 3.813 3.435 4.026 0.026 5 0 "[ . 1 . 2]" 1
68 1 14 LYS HA 1 18 ARG H 4.000 . 4.500 4.280 4.041 4.515 0.015 1 0 "[ . 1 . 2]" 1
69 1 15 THR HA 1 19 LEU H 4.000 . 4.500 3.608 3.461 4.055 . 0 0 "[ . 1 . 2]" 1
70 1 16 ILE HA 1 20 VAL H 3.000 . 3.500 3.565 3.540 3.601 0.101 13 0 "[ . 1 . 2]" 1
71 1 18 ARG HA 1 22 GLY H 4.000 . 4.500 4.393 3.878 4.512 0.012 9 0 "[ . 1 . 2]" 1
72 1 2 PHE HB3 1 3 HIS H 3.000 . 4.000 2.990 1.854 4.000 0.000 17 0 "[ . 1 . 2]" 1
73 1 2 PHE HB2 1 3 HIS H 3.000 . 4.000 3.062 1.864 4.003 0.003 20 0 "[ . 1 . 2]" 1
74 1 3 HIS HB3 1 4 HIS H 4.000 . 5.000 3.096 1.856 4.138 . 0 0 "[ . 1 . 2]" 1
75 1 3 HIS HB2 1 4 HIS H 4.000 . 5.000 3.160 2.435 3.898 . 0 0 "[ . 1 . 2]" 1
76 1 4 HIS HB3 1 5 ILE H 4.000 . 5.000 2.874 2.157 3.825 . 0 0 "[ . 1 . 2]" 1
77 1 4 HIS HB2 1 5 ILE H 4.000 . 5.000 2.603 2.142 3.134 . 0 0 "[ . 1 . 2]" 1
78 1 5 ILE HB 1 6 PHE H 4.000 . 5.000 3.145 1.975 4.051 . 0 0 "[ . 1 . 2]" 1
79 1 5 ILE QG 1 6 PHE H 3.000 . 4.500 3.030 1.721 4.196 0.079 17 0 "[ . 1 . 2]" 1
80 1 5 ILE MG 1 6 PHE H 3.000 . 4.000 3.096 1.722 3.447 0.078 4 0 "[ . 1 . 2]" 1
81 1 5 ILE MD 1 6 PHE H 3.000 . 4.000 3.216 2.703 3.457 . 0 0 "[ . 1 . 2]" 1
82 1 6 PHE HB3 1 7 ARG H 4.000 . 5.000 3.157 2.699 3.958 . 0 0 "[ . 1 . 2]" 1
83 1 6 PHE HB2 1 7 ARG H 4.000 . 5.000 3.388 2.887 3.990 . 0 0 "[ . 1 . 2]" 1
84 1 7 ARG QB 1 8 ALA H 3.000 . 4.500 2.251 1.722 3.562 0.078 8 0 "[ . 1 . 2]" 1
85 1 7 ARG QG 1 8 ALA H 3.000 . 4.000 3.379 1.908 3.740 . 0 0 "[ . 1 . 2]" 1
86 1 8 ALA MB 1 9 ILE H 4.000 . 5.000 2.483 1.969 2.779 . 0 0 "[ . 1 . 2]" 1
87 1 9 ILE HB 1 10 VAL H 4.000 . 5.000 2.907 1.981 3.823 . 0 0 "[ . 1 . 2]" 1
88 1 9 ILE QG 1 10 VAL H 4.000 . 5.000 3.744 1.784 4.474 0.016 4 0 "[ . 1 . 2]" 1
89 1 9 ILE MG 1 10 VAL H 4.000 . 5.000 2.714 1.746 3.854 0.054 7 0 "[ . 1 . 2]" 1
90 1 9 ILE MD 1 10 VAL H 4.000 . 5.000 3.821 2.438 4.215 . 0 0 "[ . 1 . 2]" 1
91 1 10 VAL HB 1 11 HIS H 4.000 . 5.000 2.747 2.213 4.118 . 0 0 "[ . 1 . 2]" 1
92 1 10 VAL MG1 1 11 HIS H 3.000 . 3.500 2.745 1.767 2.938 0.033 19 0 "[ . 1 . 2]" 1
93 1 11 HIS QB 1 12 VAL H 3.000 . 3.500 2.414 2.084 3.055 . 0 0 "[ . 1 . 2]" 1
94 1 12 VAL HB 1 13 ALA H 4.000 . 5.000 3.147 1.789 3.978 0.011 4 0 "[ . 1 . 2]" 1
95 1 12 VAL MG1 1 13 ALA H 3.000 . 3.500 2.204 1.756 2.950 0.044 16 0 "[ . 1 . 2]" 1
96 1 12 VAL MG2 1 13 ALA H 3.000 . 4.000 3.338 3.106 3.425 . 0 0 "[ . 1 . 2]" 1
97 1 13 ALA MB 1 14 LYS H 3.000 . 3.500 2.389 1.917 2.863 . 0 0 "[ . 1 . 2]" 1
98 1 14 LYS QB 1 15 THR H 3.000 . 3.500 2.274 1.910 3.063 . 0 0 "[ . 1 . 2]" 1
99 1 14 LYS QG 1 15 THR H 3.000 . 3.500 3.007 2.084 3.141 . 0 0 "[ . 1 . 2]" 1
100 1 15 THR HB 1 16 ILE H 4.000 . 5.000 1.981 1.852 2.182 . 0 0 "[ . 1 . 2]" 1
101 1 15 THR MG 1 16 ILE H 4.000 . 5.000 3.347 2.827 3.596 . 0 0 "[ . 1 . 2]" 1
102 1 16 ILE HB 1 17 HIS H 4.000 . 5.000 2.558 2.262 3.552 . 0 0 "[ . 1 . 2]" 1
103 1 16 ILE HG13 1 17 HIS H 4.000 . 5.000 4.331 1.864 5.029 0.029 4 0 "[ . 1 . 2]" 1
104 1 16 ILE HG12 1 17 HIS H 4.000 . 5.000 4.592 2.121 5.030 0.030 15 0 "[ . 1 . 2]" 1
105 1 16 ILE MG 1 17 HIS H 4.000 . 5.000 3.089 2.204 3.881 . 0 0 "[ . 1 . 2]" 1
106 1 16 ILE MD 1 17 HIS H 4.000 . 5.000 3.982 2.049 4.232 . 0 0 "[ . 1 . 2]" 1
107 1 17 HIS HB3 1 18 ARG H 4.000 . 5.000 3.139 2.824 3.811 . 0 0 "[ . 1 . 2]" 1
108 1 17 HIS HB2 1 18 ARG H 4.000 . 5.000 3.590 2.929 4.057 . 0 0 "[ . 1 . 2]" 1
109 1 18 ARG QB 1 19 LEU H 4.000 . 5.000 2.370 2.135 2.592 . 0 0 "[ . 1 . 2]" 1
110 1 18 ARG QG 1 19 LEU H 4.000 . 5.000 3.843 2.845 4.238 . 0 0 "[ . 1 . 2]" 1
111 1 18 ARG QD 1 19 LEU H 4.000 . 5.000 4.006 3.116 4.530 . 0 0 "[ . 1 . 2]" 1
112 1 19 LEU QB 1 20 VAL H 4.000 . 5.000 2.686 2.448 3.463 . 0 0 "[ . 1 . 2]" 1
113 1 19 LEU HG 1 20 VAL H 4.000 . 5.000 4.385 1.871 5.034 0.034 3 0 "[ . 1 . 2]" 1
114 1 20 VAL HB 1 21 THR H 3.000 . 4.500 2.875 2.738 3.782 . 0 0 "[ . 1 . 2]" 1
115 1 20 VAL MG1 1 21 THR H 3.000 . 4.000 3.326 3.156 3.465 . 0 0 "[ . 1 . 2]" 1
116 1 20 VAL MG2 1 21 THR H 4.000 . 5.000 3.945 1.771 4.113 0.029 10 0 "[ . 1 . 2]" 1
117 1 21 THR HB 1 22 GLY H 4.000 . 5.000 2.971 2.481 3.986 . 0 0 "[ . 1 . 2]" 1
118 1 21 THR MG 1 22 GLY H 4.000 . 5.000 3.347 2.051 3.798 . 0 0 "[ . 1 . 2]" 1
119 1 4 HIS HB3 1 7 ARG H 4.000 . 5.000 4.992 4.859 5.062 0.062 16 0 "[ . 1 . 2]" 1
120 1 15 THR HB 1 18 ARG H 4.000 . 4.500 4.737 4.713 4.771 0.271 7 0 "[ . 1 . 2]" 1
121 1 15 THR MG 1 18 ARG H 4.000 . 5.000 4.196 4.172 4.220 . 0 0 "[ . 1 . 2]" 1
122 1 2 PHE H 1 2 PHE HB3 3.000 . 4.000 3.245 2.668 3.526 . 0 0 "[ . 1 . 2]" 1
123 1 2 PHE HA 1 2 PHE QD 2.500 . 3.200 2.538 1.934 2.854 . 0 0 "[ . 1 . 2]" 1
124 1 2 PHE HB3 1 2 PHE QD 2.500 . 3.200 2.463 2.301 2.750 . 0 0 "[ . 1 . 2]" 1
125 1 2 PHE HB2 1 2 PHE QD 2.500 . 3.200 2.466 2.301 2.784 . 0 0 "[ . 1 . 2]" 1
126 1 3 HIS H 1 3 HIS HB3 3.000 . 3.500 3.020 2.322 3.533 0.033 19 0 "[ . 1 . 2]" 1
127 1 3 HIS H 1 3 HIS HB2 3.000 . 3.500 2.446 1.942 3.542 0.042 16 0 "[ . 1 . 2]" 1
128 1 3 HIS HA 1 3 HIS HD2 4.000 . 5.000 4.190 2.169 4.771 . 0 0 "[ . 1 . 2]" 1
129 1 3 HIS HB3 1 3 HIS HD2 4.000 . 5.000 3.251 2.757 3.989 . 0 0 "[ . 1 . 2]" 1
130 1 4 HIS H 1 4 HIS HB3 3.000 . 3.500 3.417 3.242 3.533 0.033 6 0 "[ . 1 . 2]" 1
131 1 4 HIS H 1 4 HIS HB2 3.000 . 3.500 2.119 1.945 2.505 . 0 0 "[ . 1 . 2]" 1
132 1 4 HIS H 1 4 HIS HD2 3.000 . 3.500 3.034 2.237 3.526 0.026 5 0 "[ . 1 . 2]" 1
133 1 4 HIS HA 1 4 HIS HD2 3.000 . 4.000 2.686 2.072 3.729 . 0 0 "[ . 1 . 2]" 1
134 1 4 HIS HB3 1 4 HIS HD2 4.000 . 5.000 3.897 3.587 4.003 . 0 0 "[ . 1 . 2]" 1
135 1 4 HIS HB2 1 4 HIS HD2 4.000 . 5.000 3.360 2.834 3.846 . 0 0 "[ . 1 . 2]" 1
136 1 5 ILE H 1 5 ILE HB 2.500 . 3.700 2.966 2.124 3.538 . 0 0 "[ . 1 . 2]" 1
137 1 5 ILE H 1 5 ILE HG13 4.000 . 5.000 2.911 1.927 4.514 . 0 0 "[ . 1 . 2]" 1
138 1 5 ILE H 1 5 ILE HG12 3.000 . 4.000 3.315 2.362 4.189 0.189 15 0 "[ . 1 . 2]" 1
139 1 5 ILE H 1 5 ILE MG 4.000 . 5.000 2.641 1.774 3.710 0.026 17 0 "[ . 1 . 2]" 1
140 1 5 ILE H 1 5 ILE MD 4.000 . 5.000 3.193 2.097 4.193 . 0 0 "[ . 1 . 2]" 1
141 1 6 PHE H 1 6 PHE HB3 3.000 . 3.500 3.127 2.443 3.521 0.021 13 0 "[ . 1 . 2]" 1
142 1 6 PHE H 1 6 PHE HB2 3.000 . 3.500 2.063 1.941 2.509 . 0 0 "[ . 1 . 2]" 1
143 1 6 PHE H 1 6 PHE QD 4.000 . 5.000 3.501 2.360 4.144 . 0 0 "[ . 1 . 2]" 1
144 1 6 PHE HA 1 6 PHE QD 3.000 . 3.500 2.574 1.871 3.044 . 0 0 "[ . 1 . 2]" 1
145 1 6 PHE HB2 1 6 PHE QD 2.500 . 2.700 2.350 2.303 2.414 . 0 0 "[ . 1 . 2]" 1
146 1 6 PHE HB3 1 6 PHE QE 4.000 . 5.000 4.487 4.446 4.529 . 0 0 "[ . 1 . 2]" 1
147 1 7 ARG H 1 7 ARG HB3 2.500 . 3.700 3.316 2.201 3.577 . 0 0 "[ . 1 . 2]" 1
148 1 7 ARG H 1 7 ARG HB2 3.000 . 3.500 2.653 2.025 3.544 0.044 2 0 "[ . 1 . 2]" 1
149 1 7 ARG H 1 7 ARG QG 3.000 . 4.500 2.236 1.821 3.777 . 0 0 "[ . 1 . 2]" 1
150 1 7 ARG HB3 1 7 ARG QH 2.500 . 2.700 1.996 1.850 2.144 . 0 0 "[ . 1 . 2]" 1
151 1 7 ARG HB2 1 7 ARG QH 3.000 . 3.500 2.401 1.953 2.782 . 0 0 "[ . 1 . 2]" 1
152 1 7 ARG QG 1 7 ARG QH 4.000 . 5.000 3.033 2.529 3.514 . 0 0 "[ . 1 . 2]" 1
153 1 9 ILE H 1 9 ILE HB 3.000 . 3.500 2.484 1.986 3.540 0.040 16 0 "[ . 1 . 2]" 1
154 1 9 ILE H 1 9 ILE QG 4.000 . 5.000 2.742 1.851 4.031 . 0 0 "[ . 1 . 2]" 1
155 1 9 ILE H 1 9 ILE MG 4.000 . 5.000 3.025 1.921 3.702 . 0 0 "[ . 1 . 2]" 1
156 1 9 ILE H 1 9 ILE MD 4.000 . 5.000 3.387 1.775 4.172 0.025 3 0 "[ . 1 . 2]" 1
157 1 10 VAL H 1 10 VAL HB 3.000 . 3.500 2.261 2.172 2.468 . 0 0 "[ . 1 . 2]" 1
158 1 10 VAL H 1 10 VAL QG 4.000 . 5.000 2.257 1.868 2.408 . 0 0 "[ . 1 . 2]" 1
159 1 11 HIS H 1 11 HIS QB 3.000 . 3.500 2.042 1.929 2.483 . 0 0 "[ . 1 . 2]" 1
160 1 11 HIS H 1 11 HIS HD2 3.000 . 3.500 3.078 2.574 3.510 0.010 4 0 "[ . 1 . 2]" 1
161 1 11 HIS HA 1 11 HIS HD2 3.000 . 4.000 3.138 2.133 3.886 . 0 0 "[ . 1 . 2]" 1
162 1 11 HIS QB 1 11 HIS HD2 3.000 . 3.500 2.966 2.750 3.216 . 0 0 "[ . 1 . 2]" 1
163 1 12 VAL H 1 12 VAL HB 3.000 . 3.500 2.512 2.407 2.663 . 0 0 "[ . 1 . 2]" 1
164 1 12 VAL H 1 12 VAL MG1 4.000 . 5.000 2.511 1.819 3.715 . 0 0 "[ . 1 . 2]" 1
165 1 12 VAL H 1 12 VAL MG2 4.000 . 5.000 3.081 1.812 3.726 . 0 0 "[ . 1 . 2]" 1
166 1 14 LYS H 1 14 LYS HB3 3.000 . 3.500 2.354 1.998 2.650 . 0 0 "[ . 1 . 2]" 1
167 1 14 LYS H 1 14 LYS HB2 3.000 . 3.500 2.573 2.256 3.316 . 0 0 "[ . 1 . 2]" 1
168 1 14 LYS H 1 14 LYS QG 4.000 . 5.000 3.896 3.195 4.027 . 0 0 "[ . 1 . 2]" 1
169 1 14 LYS H 1 14 LYS QD 4.000 . 5.000 4.304 4.033 4.495 . 0 0 "[ . 1 . 2]" 1
170 1 15 THR H 1 15 THR HB 2.500 . 2.700 2.688 2.444 2.752 0.052 1 0 "[ . 1 . 2]" 1
171 1 15 THR H 1 15 THR MG 4.000 . 5.000 3.645 3.619 3.696 . 0 0 "[ . 1 . 2]" 1
172 1 16 ILE H 1 16 ILE HB 3.000 . 3.500 2.477 2.166 3.547 0.047 10 0 "[ . 1 . 2]" 1
173 1 16 ILE H 1 16 ILE QG 4.000 . 5.000 2.362 1.861 3.264 . 0 0 "[ . 1 . 2]" 1
174 1 16 ILE H 1 16 ILE MG 4.000 . 5.000 3.523 1.846 3.723 . 0 0 "[ . 1 . 2]" 1
175 1 16 ILE H 1 16 ILE MD 4.000 . 5.000 2.824 1.761 3.585 0.039 19 0 "[ . 1 . 2]" 1
176 1 17 HIS H 1 17 HIS HB3 3.000 . 3.500 2.896 2.434 3.512 0.012 7 0 "[ . 1 . 2]" 1
177 1 17 HIS H 1 17 HIS HB2 2.500 . 2.700 2.221 1.954 2.487 . 0 0 "[ . 1 . 2]" 1
178 1 18 ARG H 1 18 ARG HB3 2.500 . 2.700 2.542 2.209 2.727 0.027 12 0 "[ . 1 . 2]" 1
179 1 18 ARG H 1 18 ARG HB2 3.000 . 3.500 2.429 2.256 2.764 . 0 0 "[ . 1 . 2]" 1
180 1 18 ARG H 1 18 ARG QG 4.000 . 5.000 3.917 3.852 3.996 . 0 0 "[ . 1 . 2]" 1
181 1 18 ARG HB3 1 18 ARG QH 4.000 . 5.000 3.662 2.635 4.069 . 0 0 "[ . 1 . 2]" 1
182 1 19 LEU H 1 19 LEU QD 4.000 . 5.000 3.347 2.356 3.682 . 0 0 "[ . 1 . 2]" 1
183 1 20 VAL H 1 20 VAL HB 3.000 . 3.500 2.262 2.166 3.534 0.034 10 0 "[ . 1 . 2]" 1
184 1 20 VAL H 1 20 VAL MG1 4.000 . 5.000 3.562 1.833 3.679 . 0 0 "[ . 1 . 2]" 1
185 1 20 VAL H 1 20 VAL MG2 4.000 . 5.000 2.440 2.246 2.604 . 0 0 "[ . 1 . 2]" 1
186 1 21 THR H 1 21 THR HB 2.500 . 2.700 2.262 2.173 2.480 . 0 0 "[ . 1 . 2]" 1
187 1 21 THR H 1 21 THR MG 4.000 . 5.000 3.523 2.044 3.715 . 0 0 "[ . 1 . 2]" 1
188 1 2 PHE HA 1 2 PHE HB3 3.000 . 4.000 2.791 2.444 3.028 . 0 0 "[ . 1 . 2]" 1
189 1 2 PHE HA 1 2 PHE HB2 3.000 . 4.000 2.865 2.563 3.037 . 0 0 "[ . 1 . 2]" 1
190 1 3 HIS HA 1 3 HIS HB3 3.000 . 4.000 2.720 2.376 3.035 . 0 0 "[ . 1 . 2]" 1
191 1 3 HIS HA 1 3 HIS HB2 3.000 . 4.000 2.775 2.449 3.035 . 0 0 "[ . 1 . 2]" 1
192 1 4 HIS HA 1 4 HIS HB3 3.000 . 3.500 2.695 2.444 2.863 . 0 0 "[ . 1 . 2]" 1
193 1 4 HIS HA 1 4 HIS HB2 3.000 . 3.500 2.960 2.855 3.033 . 0 0 "[ . 1 . 2]" 1
194 1 5 ILE HA 1 5 ILE MD 4.000 . 5.000 3.585 2.228 4.141 . 0 0 "[ . 1 . 2]" 1
195 1 5 ILE HB 1 5 ILE HG13 2.500 . 3.200 2.729 2.340 3.011 . 0 0 "[ . 1 . 2]" 1
196 1 5 ILE HB 1 5 ILE HG12 3.000 . 3.500 2.797 2.365 3.035 . 0 0 "[ . 1 . 2]" 1
197 1 6 PHE HA 1 6 PHE HB3 3.000 . 3.500 2.862 2.463 3.033 . 0 0 "[ . 1 . 2]" 1
198 1 6 PHE HA 1 6 PHE HB2 3.000 . 3.500 2.812 2.434 3.038 . 0 0 "[ . 1 . 2]" 1
199 1 7 ARG HA 1 7 ARG HB3 2.500 . 2.700 2.487 2.384 2.919 0.219 14 0 "[ . 1 . 2]" 1
200 1 7 ARG HB3 1 7 ARG QD 2.500 . 3.200 2.425 1.911 2.847 . 0 0 "[ . 1 . 2]" 1
201 1 7 ARG HB2 1 7 ARG QD 3.000 . 3.500 2.800 2.025 3.130 . 0 0 "[ . 1 . 2]" 1
202 1 9 ILE HA 1 9 ILE MD 4.000 . 5.000 3.385 1.827 4.138 . 0 0 "[ . 1 . 2]" 1
203 1 14 LYS QB 1 14 LYS HE2 3.000 . 3.500 2.464 1.861 3.136 . 0 0 "[ . 1 . 2]" 1
204 1 14 LYS QD 1 14 LYS HE2 2.500 . 2.700 2.369 2.249 2.483 . 0 0 "[ . 1 . 2]" 1
205 1 14 LYS HE2 1 14 LYS QG 3.000 . 3.500 2.686 2.182 3.079 . 0 0 "[ . 1 . 2]" 1
206 1 17 HIS HA 1 17 HIS HB2 3.000 . 3.500 2.719 2.480 3.032 . 0 0 "[ . 1 . 2]" 1
207 1 18 ARG HB3 1 18 ARG QD 3.000 . 3.500 2.259 1.935 3.276 . 0 0 "[ . 1 . 2]" 1
208 1 18 ARG HB2 1 18 ARG QD 3.000 . 3.500 2.775 2.088 3.158 . 0 0 "[ . 1 . 2]" 1
209 1 20 VAL HA 1 20 VAL MG1 3.000 . 3.500 2.515 2.447 2.553 . 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 18
_Distance_constraint_stats_list.Viol_count 63
_Distance_constraint_stats_list.Viol_total 23.065
_Distance_constraint_stats_list.Viol_max 0.076
_Distance_constraint_stats_list.Viol_rms 0.0095
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0183
_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 1 PHE 0.045 0.023 6 0 "[ . 1 . 2]"
1 2 PHE 0.246 0.076 5 0 "[ . 1 . 2]"
1 3 HIS 0.057 0.014 17 0 "[ . 1 . 2]"
1 4 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ILE 0.045 0.023 6 0 "[ . 1 . 2]"
1 6 PHE 0.277 0.076 5 0 "[ . 1 . 2]"
1 7 ARG 0.068 0.014 17 0 "[ . 1 . 2]"
1 8 ALA 0.034 0.015 15 0 "[ . 1 . 2]"
1 9 ILE 0.032 0.016 1 0 "[ . 1 . 2]"
1 10 VAL 0.073 0.036 18 0 "[ . 1 . 2]"
1 11 HIS 0.020 0.010 3 0 "[ . 1 . 2]"
1 12 VAL 0.034 0.015 15 0 "[ . 1 . 2]"
1 13 ALA 0.055 0.016 1 0 "[ . 1 . 2]"
1 14 LYS 0.269 0.069 7 0 "[ . 1 . 2]"
1 15 THR 0.384 0.042 8 0 "[ . 1 . 2]"
1 16 ILE 0.023 0.016 1 0 "[ . 1 . 2]"
1 17 HIS 0.023 0.014 3 0 "[ . 1 . 2]"
1 18 ARG 0.226 0.069 7 0 "[ . 1 . 2]"
1 19 LEU 0.374 0.042 8 0 "[ . 1 . 2]"
1 20 VAL 0.023 0.016 1 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLY 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 1 PHE O 1 5 ILE N 3.300 2.500 3.500 3.366 2.867 3.523 0.023 6 0 "[ . 1 . 2]" 2
2 1 2 PHE O 1 6 PHE N 3.300 2.500 3.500 3.408 2.869 3.576 0.076 5 0 "[ . 1 . 2]" 2
3 1 3 HIS O 1 7 ARG N 3.300 2.500 3.500 3.187 2.627 3.514 0.014 17 0 "[ . 1 . 2]" 2
4 1 4 HIS O 1 8 ALA N 3.300 2.500 3.500 2.905 2.514 3.229 . 0 0 "[ . 1 . 2]" 2
5 1 5 ILE O 1 9 ILE N 3.300 2.500 3.500 3.034 2.658 3.366 . 0 0 "[ . 1 . 2]" 2
6 1 6 PHE O 1 10 VAL N 3.300 2.500 3.500 3.303 3.066 3.521 0.021 17 0 "[ . 1 . 2]" 2
7 1 7 ARG O 1 11 HIS N 3.300 2.500 3.500 2.860 2.495 3.505 0.005 11 0 "[ . 1 . 2]" 2
8 1 8 ALA O 1 12 VAL N 3.300 2.500 3.500 3.265 2.827 3.515 0.015 15 0 "[ . 1 . 2]" 2
9 1 9 ILE O 1 13 ALA N 3.300 2.500 3.500 3.287 2.905 3.516 0.016 1 0 "[ . 1 . 2]" 2
10 1 10 VAL O 1 14 LYS N 3.300 2.500 3.500 2.741 2.464 3.156 0.036 18 0 "[ . 1 . 2]" 2
11 1 11 HIS O 1 15 THR N 3.300 2.500 3.500 2.737 2.490 3.491 0.010 3 0 "[ . 1 . 2]" 2
12 1 12 VAL O 1 16 ILE N 3.300 2.500 3.500 3.070 2.662 3.497 . 0 0 "[ . 1 . 2]" 2
13 1 13 ALA O 1 17 HIS N 3.300 2.500 3.500 3.052 2.502 3.514 0.014 3 0 "[ . 1 . 2]" 2
14 1 14 LYS O 1 18 ARG N 3.300 2.500 3.500 2.636 2.431 2.925 0.069 7 0 "[ . 1 . 2]" 2
15 1 15 THR O 1 19 LEU N 3.300 2.500 3.500 2.499 2.458 2.631 0.042 8 0 "[ . 1 . 2]" 2
16 1 16 ILE O 1 20 VAL N 3.300 2.500 3.500 2.598 2.484 2.772 0.016 1 0 "[ . 1 . 2]" 2
17 1 17 HIS O 1 21 THR N 3.300 2.500 3.500 3.072 2.863 3.279 . 0 0 "[ . 1 . 2]" 2
18 1 18 ARG O 1 22 GLY N 3.300 2.500 3.500 3.101 2.759 3.240 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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