NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615583 |
2nc7   |
26009 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nc7
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 127
_Distance_constraint_stats_list.Viol_count 363
_Distance_constraint_stats_list.Viol_total 780.471
_Distance_constraint_stats_list.Viol_max 0.309
_Distance_constraint_stats_list.Viol_rms 0.0468
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.1075
_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 ARG 0.266 0.042 12 0 "[ . 1 . 2]"
1 2 GLY 0.113 0.040 12 0 "[ . 1 . 2]"
1 3 GLY 0.747 0.056 3 0 "[ . 1 . 2]"
1 4 ARG 5.660 0.263 5 0 "[ . 1 . 2]"
1 5 LEU 4.015 0.183 3 0 "[ . 1 . 2]"
1 6 CYS 13.246 0.263 5 0 "[ . 1 . 2]"
1 7 TYR 6.349 0.217 1 0 "[ . 1 . 2]"
1 8 CYS 7.868 0.217 1 0 "[ . 1 . 2]"
1 9 ARG 0.551 0.041 18 0 "[ . 1 . 2]"
1 10 PRO 1.719 0.062 14 0 "[ . 1 . 2]"
1 11 ARG 0.272 0.059 14 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 3.388 0.119 6 0 "[ . 1 . 2]"
1 14 VAL 6.173 0.198 6 0 "[ . 1 . 2]"
1 15 CYS 2.785 0.198 6 0 "[ . 1 . 2]"
1 16 VAL 1.913 0.153 6 0 "[ . 1 . 2]"
1 17 GLY 5.839 0.309 9 0 "[ . 1 . 2]"
1 18 ARG 9.042 0.309 9 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 ARG HA 1 2 GLY H 2.500 . 3.000 2.812 2.325 3.040 0.040 12 0 "[ . 1 . 2]" 1
2 1 3 GLY QA 1 4 ARG H 2.500 . 3.000 2.130 2.108 2.156 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLY QA 1 5 LEU H 4.500 . 5.000 4.667 4.645 4.766 . 0 0 "[ . 1 . 2]" 1
4 1 3 GLY QA 1 18 ARG H 4.500 . 5.000 4.245 4.053 4.322 . 0 0 "[ . 1 . 2]" 1
5 1 6 CYS HA 1 7 TYR H 3.500 . 4.000 2.105 2.083 2.116 . 0 0 "[ . 1 . 2]" 1
6 1 6 CYS HA 1 8 CYS H 4.500 . 6.000 6.181 6.166 6.192 0.192 12 0 "[ . 1 . 2]" 1
7 1 7 TYR HA 1 8 CYS H 3.500 . 4.000 2.287 2.274 2.304 . 0 0 "[ . 1 . 2]" 1
8 1 8 CYS HA 1 9 ARG H 3.500 . 4.000 2.089 2.084 2.093 . 0 0 "[ . 1 . 2]" 1
9 1 11 ARG HA 1 12 PHE H 3.500 . 4.000 3.436 3.426 3.468 . 0 0 "[ . 1 . 2]" 1
10 1 12 PHE HA 1 13 CYS H 3.500 . 4.000 2.502 2.495 2.509 . 0 0 "[ . 1 . 2]" 1
11 1 13 CYS HA 1 14 VAL H 2.500 . 3.000 2.215 2.205 2.223 . 0 0 "[ . 1 . 2]" 1
12 1 14 VAL HA 1 15 CYS H 3.500 . 4.000 2.329 2.315 2.355 . 0 0 "[ . 1 . 2]" 1
13 1 15 CYS HA 1 16 VAL H 2.500 . 3.000 2.182 2.156 2.204 . 0 0 "[ . 1 . 2]" 1
14 1 16 VAL HA 1 17 GLY H 3.500 . 4.000 2.150 2.126 2.166 . 0 0 "[ . 1 . 2]" 1
15 1 17 GLY QA 1 18 ARG H 2.500 . 3.000 2.165 2.152 2.190 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLY H 1 18 ARG HA 4.500 . 5.000 5.010 4.960 5.045 0.045 17 0 "[ . 1 . 2]" 1
17 1 2 GLY H 1 3 GLY H 3.500 . 4.000 2.309 1.944 2.823 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLY H 1 4 ARG H 3.500 . 4.000 4.009 3.843 4.056 0.056 3 0 "[ . 1 . 2]" 1
19 1 4 ARG H 1 5 LEU H 4.500 . 5.000 3.914 3.781 3.952 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU H 1 6 CYS H 3.500 . 4.000 4.145 4.124 4.183 0.183 3 0 "[ . 1 . 2]" 1
21 1 7 TYR H 1 8 CYS H 3.500 . 4.000 4.213 4.206 4.217 0.217 1 0 "[ . 1 . 2]" 1
22 1 13 CYS H 1 14 VAL H 3.500 . 4.000 4.073 4.027 4.119 0.119 6 0 "[ . 1 . 2]" 1
23 1 14 VAL H 1 15 CYS H 4.500 3.000 5.500 4.346 4.337 4.358 . 0 0 "[ . 1 . 2]" 1
24 1 15 CYS H 1 16 VAL H 4.500 . 5.000 4.261 4.154 4.360 . 0 0 "[ . 1 . 2]" 1
25 1 16 VAL H 1 17 GLY H 3.500 . 4.000 4.096 4.053 4.153 0.153 6 0 "[ . 1 . 2]" 1
26 1 17 GLY H 1 18 ARG H 3.500 . 4.000 3.683 3.645 3.733 . 0 0 "[ . 1 . 2]" 1
27 1 1 ARG QB 1 2 GLY H 3.500 . 4.000 2.241 1.934 3.317 . 0 0 "[ . 1 . 2]" 1
28 1 4 ARG QB 1 5 LEU H 3.500 . 4.000 3.617 3.552 3.638 . 0 0 "[ . 1 . 2]" 1
29 1 7 TYR HB3 1 8 CYS H 3.500 . 4.000 3.557 3.533 3.602 . 0 0 "[ . 1 . 2]" 1
30 1 7 TYR HB2 1 8 CYS H 3.500 . 4.000 2.696 2.668 2.718 . 0 0 "[ . 1 . 2]" 1
31 1 8 CYS QB 1 9 ARG H 3.500 . 4.000 3.798 3.782 3.806 . 0 0 "[ . 1 . 2]" 1
32 1 13 CYS QB 1 14 VAL H 4.500 . 5.000 3.773 3.739 3.824 . 0 0 "[ . 1 . 2]" 1
33 1 13 CYS H 1 14 VAL HB 3.500 . 4.000 4.097 4.025 4.113 0.113 12 0 "[ . 1 . 2]" 1
34 1 14 VAL HB 1 15 CYS H 3.500 3.000 4.000 4.139 4.120 4.198 0.198 6 0 "[ . 1 . 2]" 1
35 1 15 CYS QB 1 16 VAL H 3.500 . 4.000 3.591 3.486 3.756 . 0 0 "[ . 1 . 2]" 1
36 1 16 VAL HB 1 17 GLY H 4.500 . 5.000 4.110 3.288 4.483 . 0 0 "[ . 1 . 2]" 1
37 1 17 GLY H 1 18 ARG HB3 2.500 . 3.000 3.196 3.130 3.309 0.309 9 0 "[ . 1 . 2]" 1
38 1 4 ARG H 1 6 CYS H 4.500 . 6.000 6.232 6.179 6.263 0.263 5 0 "[ . 1 . 2]" 1
39 1 9 ARG H 1 12 PHE H 4.500 . 6.000 3.514 3.446 3.544 . 0 0 "[ . 1 . 2]" 1
40 1 7 TYR QD 1 14 VAL HB 5.500 . 6.000 4.397 4.251 4.750 . 0 0 "[ . 1 . 2]" 1
41 1 7 TYR QE 1 14 VAL HB 4.500 . 5.000 3.018 2.791 3.274 . 0 0 "[ . 1 . 2]" 1
42 1 3 GLY H 1 18 ARG H 4.500 . 5.000 4.535 4.253 5.007 0.007 17 0 "[ . 1 . 2]" 1
43 1 1 ARG QD 1 2 GLY H 3.500 . 4.000 3.377 2.064 3.674 . 0 0 "[ . 1 . 2]" 1
44 1 1 ARG QG 1 2 GLY H 3.500 . 4.000 2.321 1.910 3.655 . 0 0 "[ . 1 . 2]" 1
45 1 3 GLY QA 1 4 ARG HA 3.500 . 4.000 3.897 3.851 3.907 . 0 0 "[ . 1 . 2]" 1
46 1 3 GLY QA 1 4 ARG HE 3.500 . 4.000 3.107 2.676 3.273 . 0 0 "[ . 1 . 2]" 1
47 1 4 ARG QB 1 5 LEU HA 4.500 2.700 5.000 4.300 4.267 4.486 . 0 0 "[ . 1 . 2]" 1
48 1 1 ARG QB 1 4 ARG QG 3.500 . 4.000 2.934 2.406 3.250 . 0 0 "[ . 1 . 2]" 1
49 1 4 ARG HE 1 5 LEU MD1 4.500 . 5.000 3.816 3.132 3.895 . 0 0 "[ . 1 . 2]" 1
50 1 4 ARG H 1 5 LEU MD1 4.500 . 5.000 2.873 2.683 3.006 . 0 0 "[ . 1 . 2]" 1
51 1 4 ARG HE 1 5 LEU MD2 4.500 . 5.000 3.900 3.584 3.937 . 0 0 "[ . 1 . 2]" 1
52 1 4 ARG H 1 5 LEU MD2 4.500 . 5.000 2.370 2.282 2.480 . 0 0 "[ . 1 . 2]" 1
53 1 6 CYS HA 1 7 TYR QD 3.500 . 4.000 3.953 3.913 3.971 . 0 0 "[ . 1 . 2]" 1
54 1 6 CYS HA 1 7 TYR QE 3.500 . 4.000 4.105 4.087 4.121 0.121 13 0 "[ . 1 . 2]" 1
55 1 6 CYS H 1 7 TYR QD 3.500 . 4.000 2.782 2.625 2.846 . 0 0 "[ . 1 . 2]" 1
56 1 7 TYR QD 1 8 CYS H 3.500 . 4.000 3.867 3.791 3.914 . 0 0 "[ . 1 . 2]" 1
57 1 6 CYS H 1 7 TYR QE 3.500 . 4.000 2.865 2.778 2.907 . 0 0 "[ . 1 . 2]" 1
58 1 8 CYS QB 1 9 ARG HE 4.500 . 5.000 3.862 3.790 4.284 . 0 0 "[ . 1 . 2]" 1
59 1 7 TYR QD 1 8 CYS QB 5.500 . 6.000 4.601 4.549 4.650 . 0 0 "[ . 1 . 2]" 1
60 1 9 ARG HE 1 10 PRO HD3 4.500 . 5.000 4.975 3.940 5.041 0.041 18 0 "[ . 1 . 2]" 1
61 1 9 ARG HE 1 10 PRO HD2 4.500 . 5.000 4.494 3.220 4.604 . 0 0 "[ . 1 . 2]" 1
62 1 9 ARG H 1 10 PRO HD3 4.500 . 5.000 4.987 4.978 4.996 . 0 0 "[ . 1 . 2]" 1
63 1 9 ARG H 1 10 PRO HD2 4.500 . 5.000 4.762 4.743 4.770 . 0 0 "[ . 1 . 2]" 1
64 1 11 ARG HA 1 12 PHE QE 4.500 . 6.000 5.074 5.033 5.108 . 0 0 "[ . 1 . 2]" 1
65 1 11 ARG HA 1 12 PHE QD 4.500 . 5.000 3.731 3.705 3.767 . 0 0 "[ . 1 . 2]" 1
66 1 12 PHE QD 1 13 CYS H 4.500 . 5.000 3.378 3.293 3.409 . 0 0 "[ . 1 . 2]" 1
67 1 12 PHE QE 1 13 CYS HA 4.500 . 5.000 3.934 3.890 3.952 . 0 0 "[ . 1 . 2]" 1
68 1 12 PHE QD 1 13 CYS HA 3.500 . 4.000 2.706 2.636 2.737 . 0 0 "[ . 1 . 2]" 1
69 1 12 PHE QD 1 13 CYS QB 4.500 3.000 5.000 4.030 3.998 4.048 . 0 0 "[ . 1 . 2]" 1
70 1 14 VAL MG1 1 15 CYS H 3.500 . 4.000 2.107 2.038 2.345 . 0 0 "[ . 1 . 2]" 1
71 1 16 VAL HA 1 17 GLY QA 3.500 . 4.000 3.918 3.899 3.927 . 0 0 "[ . 1 . 2]" 1
72 1 16 VAL MG1 1 17 GLY H 3.500 . 4.000 2.893 2.572 3.312 . 0 0 "[ . 1 . 2]" 1
73 1 17 GLY QA 1 18 ARG NE 4.500 . 5.000 3.638 3.189 4.071 . 0 0 "[ . 1 . 2]" 1
74 1 17 GLY H 1 18 ARG QG 4.500 . 5.000 4.519 4.424 4.590 . 0 0 "[ . 1 . 2]" 1
75 1 17 GLY QA 1 18 ARG HA 3.500 . 4.000 3.905 3.898 3.911 . 0 0 "[ . 1 . 2]" 1
76 1 1 ARG HA 1 1 ARG HE 3.500 . 4.000 3.844 2.023 4.042 0.042 12 0 "[ . 1 . 2]" 1
77 1 1 ARG QB 1 1 ARG HE 3.500 . 4.000 2.585 1.909 3.538 . 0 0 "[ . 1 . 2]" 1
78 1 1 ARG HE 1 1 ARG QG 3.500 . 4.000 2.350 1.986 3.117 . 0 0 "[ . 1 . 2]" 1
79 1 4 ARG HA 1 4 ARG HE 3.500 . 4.000 3.930 3.854 4.223 0.223 3 0 "[ . 1 . 2]" 1
80 1 4 ARG H 1 4 ARG QB 3.500 . 4.000 2.673 2.598 3.214 . 0 0 "[ . 1 . 2]" 1
81 1 4 ARG HA 1 4 ARG QD 3.500 . 4.000 3.479 3.407 3.510 . 0 0 "[ . 1 . 2]" 1
82 1 4 ARG H 1 4 ARG QD 3.500 . 4.000 2.535 2.354 2.704 . 0 0 "[ . 1 . 2]" 1
83 1 4 ARG H 1 4 ARG HE 3.500 . 4.000 1.766 1.618 1.824 0.082 17 0 "[ . 1 . 2]" 1
84 1 5 LEU H 1 5 LEU QB 3.500 . 4.000 2.439 2.403 2.481 . 0 0 "[ . 1 . 2]" 1
85 1 5 LEU HA 1 5 LEU MD1 3.500 . 4.000 1.892 1.877 1.906 . 0 0 "[ . 1 . 2]" 1
86 1 5 LEU H 1 5 LEU MD1 3.500 . 4.000 3.276 3.210 3.297 . 0 0 "[ . 1 . 2]" 1
87 1 5 LEU HA 1 5 LEU MD2 3.500 . 4.000 3.168 3.142 3.205 . 0 0 "[ . 1 . 2]" 1
88 1 5 LEU H 1 5 LEU MD2 3.500 . 4.000 1.918 1.902 2.008 . 0 0 "[ . 1 . 2]" 1
89 1 5 LEU HA 1 5 LEU HG 3.500 . 4.000 3.659 3.647 3.668 . 0 0 "[ . 1 . 2]" 1
90 1 5 LEU H 1 5 LEU HG 3.500 . 4.000 4.056 4.043 4.074 0.074 17 0 "[ . 1 . 2]" 1
91 1 6 CYS H 1 6 CYS QB 3.500 . 4.000 2.631 2.558 2.725 . 0 0 "[ . 1 . 2]" 1
92 1 7 TYR HA 1 7 TYR QD 3.500 . 4.000 3.535 3.531 3.543 . 0 0 "[ . 1 . 2]" 1
93 1 7 TYR HA 1 7 TYR QE 5.500 3.700 6.000 5.358 5.352 5.368 . 0 0 "[ . 1 . 2]" 1
94 1 7 TYR H 1 7 TYR HB3 3.500 . 4.000 3.684 3.658 3.694 . 0 0 "[ . 1 . 2]" 1
95 1 7 TYR H 1 7 TYR HB2 3.500 . 4.000 3.741 3.725 3.761 . 0 0 "[ . 1 . 2]" 1
96 1 7 TYR H 1 7 TYR QD 3.500 . 4.000 2.884 2.842 2.961 . 0 0 "[ . 1 . 2]" 1
97 1 7 TYR H 1 7 TYR QE 3.500 . 4.000 3.845 3.826 3.882 . 0 0 "[ . 1 . 2]" 1
98 1 8 CYS H 1 8 CYS QB 3.500 . 4.000 2.597 2.552 2.633 . 0 0 "[ . 1 . 2]" 1
99 1 9 ARG HA 1 9 ARG HE 3.500 . 4.000 2.832 1.811 2.919 . 0 0 "[ . 1 . 2]" 1
100 1 9 ARG H 1 9 ARG HB3 3.500 . 4.000 3.589 3.552 3.853 . 0 0 "[ . 1 . 2]" 1
101 1 9 ARG H 1 9 ARG HB2 3.500 . 4.000 2.381 2.320 3.068 . 0 0 "[ . 1 . 2]" 1
102 1 9 ARG HA 1 9 ARG QD 3.500 . 4.000 3.229 3.188 3.316 . 0 0 "[ . 1 . 2]" 1
103 1 9 ARG H 1 9 ARG QD 3.500 . 4.000 2.502 2.416 3.400 . 0 0 "[ . 1 . 2]" 1
104 1 9 ARG H 1 9 ARG HE 3.500 . 4.000 3.894 3.867 3.915 . 0 0 "[ . 1 . 2]" 1
105 1 9 ARG H 1 9 ARG QG 3.500 . 4.000 3.677 2.218 3.775 . 0 0 "[ . 1 . 2]" 1
106 1 10 PRO HA 1 10 PRO HD2 3.500 . 4.000 4.058 4.046 4.062 0.062 14 0 "[ . 1 . 2]" 1
107 1 11 ARG HA 1 11 ARG HE 3.500 . 4.000 3.845 2.626 4.059 0.059 14 0 "[ . 1 . 2]" 1
108 1 11 ARG H 1 11 ARG HB3 3.500 . 4.000 3.521 3.428 3.547 . 0 0 "[ . 1 . 2]" 1
109 1 11 ARG H 1 11 ARG HB2 3.500 . 4.000 2.270 2.087 2.411 . 0 0 "[ . 1 . 2]" 1
110 1 11 ARG H 1 11 ARG QD 3.500 . 4.000 3.375 1.965 3.671 . 0 0 "[ . 1 . 2]" 1
111 1 11 ARG H 1 11 ARG QG 3.500 . 4.000 2.409 1.983 3.623 . 0 0 "[ . 1 . 2]" 1
112 1 12 PHE HA 1 12 PHE QD 3.500 . 4.000 3.634 3.632 3.636 . 0 0 "[ . 1 . 2]" 1
113 1 12 PHE HA 1 12 PHE QE 5.500 3.700 6.000 5.492 5.489 5.493 . 0 0 "[ . 1 . 2]" 1
114 1 12 PHE H 1 12 PHE QD 3.500 . 4.000 2.914 2.893 2.965 . 0 0 "[ . 1 . 2]" 1
115 1 13 CYS H 1 13 CYS QB 3.500 . 4.000 2.752 2.730 2.771 . 0 0 "[ . 1 . 2]" 1
116 1 14 VAL H 1 14 VAL QG 3.500 . 4.000 3.214 3.122 3.222 . 0 0 "[ . 1 . 2]" 1
117 1 15 CYS H 1 15 CYS QB 3.500 . 4.000 2.445 2.376 2.525 . 0 0 "[ . 1 . 2]" 1
118 1 16 VAL H 1 16 VAL HB 3.500 . 4.000 3.018 2.796 3.715 . 0 0 "[ . 1 . 2]" 1
119 1 16 VAL H 1 16 VAL QG 3.500 . 4.000 2.818 2.245 3.074 . 0 0 "[ . 1 . 2]" 1
120 1 18 ARG HA 1 18 ARG NE 3.500 . 4.000 4.186 4.123 4.264 0.264 14 0 "[ . 1 . 2]" 1
121 1 18 ARG HB3 1 18 ARG NE 3.500 . 4.000 2.855 2.041 3.736 . 0 0 "[ . 1 . 2]" 1
122 1 18 ARG H 1 18 ARG HB3 3.500 . 4.000 3.177 3.119 3.245 . 0 0 "[ . 1 . 2]" 1
123 1 18 ARG HB2 1 18 ARG NE 3.500 . 4.000 3.864 3.494 4.127 0.127 8 0 "[ . 1 . 2]" 1
124 1 18 ARG H 1 18 ARG HB2 3.500 . 4.000 3.996 3.892 4.016 0.016 7 0 "[ . 1 . 2]" 1
125 1 18 ARG H 1 18 ARG QD 3.500 . 4.000 2.299 1.925 3.612 . 0 0 "[ . 1 . 2]" 1
126 1 18 ARG H 1 18 ARG QG 3.500 . 4.000 3.279 2.239 3.631 . 0 0 "[ . 1 . 2]" 1
127 1 18 ARG H 1 18 ARG HE 3.500 . 4.000 2.515 1.691 3.282 0.009 19 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 14
_Distance_constraint_stats_list.Viol_count 78
_Distance_constraint_stats_list.Viol_total 62.227
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0210
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0111
_Distance_constraint_stats_list.Viol_average_violations_only 0.0399
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 LEU 0.043 0.024 5 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 TYR 2.489 0.085 20 0 "[ . 1 . 2]"
1 8 CYS 0.579 0.058 4 0 "[ . 1 . 2]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 0.579 0.058 4 0 "[ . 1 . 2]"
1 14 VAL 2.489 0.085 20 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 VAL 0.043 0.024 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 9 ARG O 1 12 PHE N 2.800 2.400 3.300 2.593 2.570 2.614 . 0 0 "[ . 1 . 2]" 2
2 1 9 ARG N 1 12 PHE O 2.800 2.400 3.300 2.745 2.719 2.850 . 0 0 "[ . 1 . 2]" 2
3 1 7 TYR O 1 14 VAL N 2.800 2.400 3.300 3.133 3.116 3.159 . 0 0 "[ . 1 . 2]" 2
4 1 7 TYR N 1 14 VAL O 2.800 2.400 3.300 3.313 3.272 3.331 0.031 18 0 "[ . 1 . 2]" 2
5 1 5 LEU O 1 16 VAL N 2.800 2.400 3.300 2.540 2.473 2.621 . 0 0 "[ . 1 . 2]" 2
6 1 5 LEU N 1 16 VAL O 2.800 2.400 3.300 2.787 2.549 3.136 . 0 0 "[ . 1 . 2]" 2
7 1 9 ARG O 1 12 PHE H 1.800 . 2.300 1.791 1.777 1.809 . 0 0 "[ . 1 . 2]" 2
8 1 9 ARG H 1 12 PHE O 1.800 . 2.300 1.928 1.909 1.983 . 0 0 "[ . 1 . 2]" 2
9 1 7 TYR O 1 14 VAL H 1.800 . 2.300 2.343 2.329 2.365 0.065 6 0 "[ . 1 . 2]" 2
10 1 7 TYR H 1 14 VAL O 1.800 . 2.300 2.366 2.329 2.385 0.085 20 0 "[ . 1 . 2]" 2
11 1 5 LEU O 1 16 VAL H 1.800 . 2.300 1.585 1.506 1.678 . 0 0 "[ . 1 . 2]" 2
12 1 5 LEU H 1 16 VAL O 1.800 . 2.300 1.954 1.716 2.324 0.024 5 0 "[ . 1 . 2]" 2
13 1 6 CYS HA 1 15 CYS HA 1.800 . 2.300 1.951 1.827 2.014 . 0 0 "[ . 1 . 2]" 2
14 1 8 CYS HA 1 13 CYS HA 1.800 . 2.300 2.329 2.308 2.358 0.058 4 0 "[ . 1 . 2]" 2
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