NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618651 |
5w54   |
30306 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5w54
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 178
_Distance_constraint_stats_list.Viol_count 420
_Distance_constraint_stats_list.Viol_total 316.130
_Distance_constraint_stats_list.Viol_max 0.191
_Distance_constraint_stats_list.Viol_rms 0.0152
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0376
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 VAL 0.572 0.060 1 0 "[ . 1 . 2]"
1 4 LYS 1.175 0.081 9 0 "[ . 1 . 2]"
1 5 ASP 0.852 0.130 2 0 "[ . 1 . 2]"
1 6 GLY 0.350 0.043 17 0 "[ . 1 . 2]"
1 7 LYS 0.768 0.091 13 0 "[ . 1 . 2]"
1 8 CYS 2.165 0.191 1 0 "[ . 1 . 2]"
1 9 PRO 0.255 0.037 7 0 "[ . 1 . 2]"
1 10 SER 0.320 0.064 20 0 "[ . 1 . 2]"
1 11 GLY 0.386 0.064 20 0 "[ . 1 . 2]"
1 12 ARG 1.854 0.103 17 0 "[ . 1 . 2]"
1 13 VAL 0.802 0.078 3 0 "[ . 1 . 2]"
1 14 ARG 0.834 0.081 3 0 "[ . 1 . 2]"
1 15 ARG 1.271 0.107 20 0 "[ . 1 . 2]"
1 16 LEU 1.149 0.054 10 0 "[ . 1 . 2]"
1 17 GLY 0.228 0.107 20 0 "[ . 1 . 2]"
1 18 ILE 2.575 0.071 10 0 "[ . 1 . 2]"
1 19 CYS 0.894 0.092 3 0 "[ . 1 . 2]"
1 20 VAL 3.338 0.092 3 0 "[ . 1 . 2]"
1 21 PRO 0.266 0.041 10 0 "[ . 1 . 2]"
1 22 ASP 0.695 0.045 2 0 "[ . 1 . 2]"
1 23 ASP 0.613 0.045 2 0 "[ . 1 . 2]"
1 24 ASP 1.062 0.086 8 0 "[ . 1 . 2]"
1 25 TYR 0.148 0.084 11 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 GLY H 1 2 GLY QA 5.000 2.200 6.000 2.425 2.287 2.504 . 0 0 "[ . 1 . 2]" 1
2 1 3 VAL H 1 3 VAL QG 4.200 2.200 4.500 2.355 2.196 2.600 0.004 9 0 "[ . 1 . 2]" 1
3 1 4 LYS H 1 4 LYS HB3 3.200 2.200 3.500 3.318 2.826 3.581 0.081 9 0 "[ . 1 . 2]" 1
4 1 4 LYS H 1 4 LYS HB2 5.000 2.200 6.000 2.627 2.285 3.781 . 0 0 "[ . 1 . 2]" 1
5 1 5 ASP H 1 5 ASP HB3 3.200 2.200 3.500 3.272 2.803 3.630 0.130 2 0 "[ . 1 . 2]" 1
6 1 6 GLY H 1 6 GLY HA3 4.200 2.200 4.500 2.760 2.354 2.956 . 0 0 "[ . 1 . 2]" 1
7 1 6 GLY H 1 6 GLY HA2 3.200 2.200 3.500 2.631 2.345 2.958 . 0 0 "[ . 1 . 2]" 1
8 1 7 LYS H 1 7 LYS HB3 3.200 2.200 3.500 3.111 2.766 3.591 0.091 13 0 "[ . 1 . 2]" 1
9 1 7 LYS H 1 7 LYS HB2 4.200 2.200 4.500 2.532 2.281 2.889 . 0 0 "[ . 1 . 2]" 1
10 1 7 LYS H 1 7 LYS QD 5.000 2.200 6.000 4.306 2.688 4.777 . 0 0 "[ . 1 . 2]" 1
11 1 7 LYS H 1 7 LYS QG 4.200 2.200 4.500 3.760 2.865 4.265 . 0 0 "[ . 1 . 2]" 1
12 1 8 CYS H 1 8 CYS HB3 3.200 2.200 3.500 3.491 3.166 3.691 0.191 1 0 "[ . 1 . 2]" 1
13 1 8 CYS H 1 8 CYS HB2 5.000 2.200 6.000 2.932 2.324 3.833 . 0 0 "[ . 1 . 2]" 1
14 1 9 PRO HA 1 9 PRO HB2 3.200 2.200 3.700 2.882 2.703 2.978 . 0 0 "[ . 1 . 2]" 1
15 1 9 PRO HA 1 9 PRO HG3 4.200 2.200 4.500 3.407 2.998 4.039 . 0 0 "[ . 1 . 2]" 1
16 1 9 PRO HB3 1 9 PRO HG3 3.200 2.200 3.500 2.278 2.259 2.305 . 0 0 "[ . 1 . 2]" 1
17 1 9 PRO HB2 1 9 PRO HG2 3.200 2.200 3.500 2.290 2.273 2.319 . 0 0 "[ . 1 . 2]" 1
18 1 9 PRO HD3 1 9 PRO HG3 3.200 2.200 3.500 2.308 2.259 2.323 . 0 0 "[ . 1 . 2]" 1
19 1 9 PRO HD2 1 9 PRO HG3 3.200 2.200 3.700 2.963 2.717 2.998 . 0 0 "[ . 1 . 2]" 1
20 1 9 PRO HD3 1 9 PRO HG2 3.200 2.200 3.500 2.707 2.655 2.978 . 0 0 "[ . 1 . 2]" 1
21 1 9 PRO HD2 1 9 PRO HG2 3.200 2.200 3.700 2.324 2.269 2.339 . 0 0 "[ . 1 . 2]" 1
22 1 9 PRO HB3 1 9 PRO HD3 5.000 2.200 6.000 3.892 2.982 4.048 . 0 0 "[ . 1 . 2]" 1
23 1 9 PRO HB3 1 9 PRO HD2 5.000 2.200 6.000 3.865 3.843 3.924 . 0 0 "[ . 1 . 2]" 1
24 1 9 PRO HB2 1 9 PRO HD2 5.000 2.200 6.000 3.143 2.904 4.031 . 0 0 "[ . 1 . 2]" 1
25 1 11 GLY H 1 11 GLY HA3 3.200 2.200 3.500 2.687 2.340 2.954 . 0 0 "[ . 1 . 2]" 1
26 1 11 GLY H 1 11 GLY HA2 5.000 2.200 6.000 2.781 2.378 2.933 . 0 0 "[ . 1 . 2]" 1
27 1 12 ARG H 1 12 ARG HA 5.000 2.200 6.000 2.937 2.918 2.949 . 0 0 "[ . 1 . 2]" 1
28 1 12 ARG H 1 12 ARG QB 3.200 2.200 3.500 2.505 2.324 2.694 . 0 0 "[ . 1 . 2]" 1
29 1 12 ARG H 1 12 ARG HD3 5.000 2.200 6.000 5.068 2.241 5.976 . 0 0 "[ . 1 . 2]" 1
30 1 12 ARG H 1 12 ARG HG3 4.200 2.200 4.500 4.391 3.326 4.603 0.103 17 0 "[ . 1 . 2]" 1
31 1 12 ARG H 1 12 ARG HG2 5.000 2.200 6.000 4.706 3.865 4.960 . 0 0 "[ . 1 . 2]" 1
32 1 12 ARG QB 1 12 ARG HE 5.000 2.200 6.000 3.691 2.428 4.037 . 0 0 "[ . 1 . 2]" 1
33 1 12 ARG HD3 1 12 ARG HE 3.200 2.200 3.500 2.775 2.658 2.863 . 0 0 "[ . 1 . 2]" 1
34 1 12 ARG HD2 1 12 ARG HE 3.200 2.200 3.500 2.814 2.718 2.898 . 0 0 "[ . 1 . 2]" 1
35 1 12 ARG HE 1 12 ARG HG3 4.200 2.200 4.500 2.619 2.386 3.586 . 0 0 "[ . 1 . 2]" 1
36 1 13 VAL H 1 13 VAL HB 4.000 . 5.000 2.945 2.676 3.671 . 0 0 "[ . 1 . 2]" 1
37 1 14 ARG H 1 14 ARG QB 3.200 2.200 3.500 2.457 2.299 2.661 . 0 0 "[ . 1 . 2]" 1
38 1 14 ARG H 1 14 ARG QD 5.000 2.200 6.000 4.677 4.330 5.107 . 0 0 "[ . 1 . 2]" 1
39 1 14 ARG H 1 14 ARG HE 5.000 2.200 6.000 5.304 4.547 5.875 . 0 0 "[ . 1 . 2]" 1
40 1 14 ARG H 1 14 ARG HG3 5.000 2.200 6.000 4.352 3.787 4.974 . 0 0 "[ . 1 . 2]" 1
41 1 14 ARG H 1 14 ARG HG2 5.000 2.200 6.000 4.009 2.940 4.791 . 0 0 "[ . 1 . 2]" 1
42 1 14 ARG QB 1 14 ARG HE 3.200 2.200 3.500 2.427 2.195 3.208 0.005 8 0 "[ . 1 . 2]" 1
43 1 14 ARG QD 1 14 ARG HE 3.200 2.200 3.500 2.487 2.436 2.495 . 0 0 "[ . 1 . 2]" 1
44 1 14 ARG HE 1 14 ARG HG3 5.000 2.200 6.000 2.961 2.375 3.604 . 0 0 "[ . 1 . 2]" 1
45 1 14 ARG HE 1 14 ARG HG2 5.000 2.200 6.000 3.066 2.370 3.676 . 0 0 "[ . 1 . 2]" 1
46 1 15 ARG HB3 1 15 ARG HE 5.000 2.200 6.000 3.827 2.285 4.457 . 0 0 "[ . 1 . 2]" 1
47 1 15 ARG HD3 1 15 ARG HE 4.200 2.200 4.500 2.796 2.723 2.856 . 0 0 "[ . 1 . 2]" 1
48 1 15 ARG HD2 1 15 ARG HE 5.000 2.200 6.000 2.797 2.729 2.862 . 0 0 "[ . 1 . 2]" 1
49 1 15 ARG HE 1 15 ARG HG2 5.000 2.200 6.000 2.623 2.371 3.586 . 0 0 "[ . 1 . 2]" 1
50 1 16 LEU H 1 16 LEU HA 3.200 2.200 3.500 2.260 2.258 2.263 . 0 0 "[ . 1 . 2]" 1
51 1 16 LEU H 1 16 LEU HB3 4.200 2.200 4.500 4.119 4.081 4.149 . 0 0 "[ . 1 . 2]" 1
52 1 16 LEU H 1 16 LEU HB2 5.000 2.200 6.000 3.531 3.474 3.597 . 0 0 "[ . 1 . 2]" 1
53 1 16 LEU H 1 16 LEU MD1 3.200 2.200 3.500 2.651 2.546 2.982 . 0 0 "[ . 1 . 2]" 1
54 1 16 LEU H 1 16 LEU HG 5.000 2.200 6.000 3.432 3.131 4.577 . 0 0 "[ . 1 . 2]" 1
55 1 17 GLY H 1 17 GLY HA3 3.200 2.200 3.500 2.943 2.914 2.966 . 0 0 "[ . 1 . 2]" 1
56 1 17 GLY H 1 17 GLY HA2 5.000 2.200 6.000 2.408 2.344 2.478 . 0 0 "[ . 1 . 2]" 1
57 1 18 ILE H 1 18 ILE HB 4.200 2.200 4.500 3.745 3.138 3.892 . 0 0 "[ . 1 . 2]" 1
58 1 18 ILE H 1 18 ILE MD 5.000 2.200 6.000 3.676 3.076 4.535 . 0 0 "[ . 1 . 2]" 1
59 1 18 ILE H 1 18 ILE QG 5.000 2.200 6.000 2.382 2.152 4.224 0.048 3 0 "[ . 1 . 2]" 1
60 1 18 ILE H 1 18 ILE MG 4.200 2.200 4.500 3.087 2.338 3.352 . 0 0 "[ . 1 . 2]" 1
61 1 18 ILE HB 1 18 ILE MG 5.000 2.200 6.000 2.132 2.129 2.135 0.071 10 0 "[ . 1 . 2]" 1
62 1 19 CYS H 1 19 CYS HA 5.000 2.200 6.000 2.921 2.907 2.946 . 0 0 "[ . 1 . 2]" 1
63 1 19 CYS H 1 19 CYS HB3 4.200 2.200 4.500 3.161 2.551 3.650 . 0 0 "[ . 1 . 2]" 1
64 1 19 CYS H 1 19 CYS HB2 5.000 2.200 6.000 3.018 2.192 3.679 0.008 4 0 "[ . 1 . 2]" 1
65 1 20 VAL H 1 20 VAL HA 3.200 2.200 3.500 2.924 2.896 2.952 . 0 0 "[ . 1 . 2]" 1
66 1 20 VAL H 1 20 VAL HB 5.000 2.200 6.000 3.664 2.814 3.934 . 0 0 "[ . 1 . 2]" 1
67 1 20 VAL H 1 20 VAL MG1 4.200 2.200 4.500 3.453 3.187 3.966 . 0 0 "[ . 1 . 2]" 1
68 1 20 VAL H 1 20 VAL MG2 5.000 2.200 6.000 2.350 2.195 2.471 0.005 13 0 "[ . 1 . 2]" 1
69 1 20 VAL HA 1 20 VAL HB 3.200 2.200 3.500 2.658 2.560 3.022 . 0 0 "[ . 1 . 2]" 1
70 1 20 VAL HB 1 20 VAL MG1 3.200 2.200 3.500 2.135 2.132 2.139 0.068 3 0 "[ . 1 . 2]" 1
71 1 20 VAL HB 1 20 VAL MG2 3.200 2.200 3.500 2.142 2.135 2.145 0.065 3 0 "[ . 1 . 2]" 1
72 1 21 PRO HA 1 21 PRO HB2 3.200 2.200 3.700 2.916 2.884 2.942 . 0 0 "[ . 1 . 2]" 1
73 1 21 PRO HA 1 21 PRO HG3 4.200 . 4.500 3.281 3.176 3.408 . 0 0 "[ . 1 . 2]" 1
74 1 21 PRO HB3 1 21 PRO HG3 3.200 2.200 3.500 2.278 2.266 2.288 . 0 0 "[ . 1 . 2]" 1
75 1 21 PRO HB2 1 21 PRO HG2 3.200 2.200 3.500 2.292 2.279 2.302 . 0 0 "[ . 1 . 2]" 1
76 1 21 PRO HD3 1 21 PRO HG3 3.200 2.200 3.500 2.312 2.303 2.321 . 0 0 "[ . 1 . 2]" 1
77 1 21 PRO HD2 1 21 PRO HG3 3.200 2.200 3.700 2.994 2.990 2.997 . 0 0 "[ . 1 . 2]" 1
78 1 21 PRO HD3 1 21 PRO HG2 3.200 2.200 3.700 2.669 2.660 2.681 . 0 0 "[ . 1 . 2]" 1
79 1 21 PRO HD2 1 21 PRO HG2 3.200 2.200 3.500 2.330 2.323 2.335 . 0 0 "[ . 1 . 2]" 1
80 1 21 PRO HB3 1 21 PRO HD3 5.000 2.200 6.000 4.017 3.987 4.034 . 0 0 "[ . 1 . 2]" 1
81 1 21 PRO HB3 1 21 PRO HD2 5.000 2.200 6.000 3.868 3.851 3.882 . 0 0 "[ . 1 . 2]" 1
82 1 21 PRO HB2 1 21 PRO HD2 5.000 2.200 6.000 3.005 2.959 3.091 . 0 0 "[ . 1 . 2]" 1
83 1 22 ASP H 1 22 ASP HA 3.200 2.200 3.500 2.941 2.932 2.951 . 0 0 "[ . 1 . 2]" 1
84 1 22 ASP H 1 22 ASP QB 3.200 2.200 3.500 2.475 2.362 2.648 . 0 0 "[ . 1 . 2]" 1
85 1 23 ASP H 1 23 ASP HA 4.200 2.200 4.500 2.928 2.901 2.948 . 0 0 "[ . 1 . 2]" 1
86 1 23 ASP H 1 23 ASP QB 3.200 2.200 3.500 2.466 2.293 2.792 . 0 0 "[ . 1 . 2]" 1
87 1 24 ASP H 1 24 ASP HA 4.200 2.200 4.500 2.915 2.894 2.946 . 0 0 "[ . 1 . 2]" 1
88 1 24 ASP H 1 24 ASP HB3 3.200 2.200 3.500 3.393 2.797 3.586 0.086 8 0 "[ . 1 . 2]" 1
89 1 24 ASP H 1 24 ASP HB2 4.200 2.200 4.500 2.521 2.298 3.780 . 0 0 "[ . 1 . 2]" 1
90 1 25 TYR H 1 25 TYR HB3 4.200 2.200 4.500 3.374 2.741 3.820 . 0 0 "[ . 1 . 2]" 1
91 1 25 TYR H 1 25 TYR HB2 5.000 2.200 6.000 2.869 2.442 3.825 . 0 0 "[ . 1 . 2]" 1
92 1 3 VAL H 1 4 LYS H 3.200 . 4.000 3.907 1.969 4.060 0.060 1 0 "[ . 1 . 2]" 1
93 1 3 VAL QG 1 4 LYS H 5.000 2.200 6.000 3.438 2.173 3.665 0.027 9 0 "[ . 1 . 2]" 1
94 1 4 LYS H 1 5 ASP H 3.200 . 4.000 2.266 1.915 2.566 . 0 0 "[ . 1 . 2]" 1
95 1 6 GLY H 1 7 LYS H 3.200 . 3.500 3.120 2.284 3.521 0.021 13 0 "[ . 1 . 2]" 1
96 1 6 GLY HA3 1 7 LYS H 3.200 . 3.500 3.168 2.161 3.543 0.043 17 0 "[ . 1 . 2]" 1
97 1 7 LYS H 1 8 CYS H 3.200 . 3.500 2.249 1.945 2.413 . 0 0 "[ . 1 . 2]" 1
98 1 7 LYS HB3 1 8 CYS H 3.200 . 3.500 2.748 2.117 3.421 . 0 0 "[ . 1 . 2]" 1
99 1 7 LYS QG 1 8 CYS H 5.000 2.200 6.000 4.100 3.745 4.410 . 0 0 "[ . 1 . 2]" 1
100 1 7 LYS QG 1 8 CYS HB3 5.000 2.200 6.000 5.902 5.484 6.029 0.029 16 0 "[ . 1 . 2]" 1
101 1 8 CYS HB3 1 9 PRO HD3 4.200 2.200 4.500 3.414 2.643 4.537 0.037 7 0 "[ . 1 . 2]" 1
102 1 8 CYS HB3 1 9 PRO HD2 4.200 2.200 4.500 3.886 2.319 4.526 0.026 18 0 "[ . 1 . 2]" 1
103 1 8 CYS HB2 1 9 PRO HD3 4.200 2.200 4.500 3.303 2.183 4.514 0.017 15 0 "[ . 1 . 2]" 1
104 1 8 CYS HB2 1 9 PRO HD2 4.200 2.200 4.500 3.639 2.491 4.516 0.016 9 0 "[ . 1 . 2]" 1
105 1 9 PRO HA 1 10 SER H 3.200 . 4.000 2.869 2.268 3.021 . 0 0 "[ . 1 . 2]" 1
106 1 9 PRO QB 1 10 SER H 5.000 2.200 6.000 3.901 3.811 3.984 . 0 0 "[ . 1 . 2]" 1
107 1 9 PRO QG 1 10 SER H 5.000 2.200 6.000 4.607 3.988 4.844 . 0 0 "[ . 1 . 2]" 1
108 1 10 SER H 1 11 GLY H 3.200 . 3.500 2.916 2.015 3.564 0.064 20 0 "[ . 1 . 2]" 1
109 1 11 GLY H 1 12 ARG H 5.000 2.200 6.000 2.619 2.172 3.432 0.028 17 0 "[ . 1 . 2]" 1
110 1 11 GLY H 1 12 ARG HA 5.000 2.200 6.000 4.757 4.343 5.247 . 0 0 "[ . 1 . 2]" 1
111 1 11 GLY HA2 1 12 ARG H 4.200 2.200 4.500 2.860 2.317 3.565 . 0 0 "[ . 1 . 2]" 1
112 1 12 ARG HA 1 13 VAL H 3.200 . 3.500 2.376 2.148 2.605 . 0 0 "[ . 1 . 2]" 1
113 1 12 ARG QB 1 13 VAL H 4.200 2.200 4.500 3.051 2.520 3.794 . 0 0 "[ . 1 . 2]" 1
114 1 12 ARG HD2 1 13 VAL H 5.000 2.200 6.000 4.931 3.942 6.010 0.010 7 0 "[ . 1 . 2]" 1
115 1 12 ARG HG3 1 13 VAL H 5.000 2.200 6.000 2.949 2.165 5.041 0.035 6 0 "[ . 1 . 2]" 1
116 1 12 ARG HG2 1 13 VAL H 5.000 2.200 6.000 3.165 2.169 4.978 0.031 2 0 "[ . 1 . 2]" 1
117 1 13 VAL HA 1 14 ARG H 3.200 . 3.500 2.187 2.121 2.286 . 0 0 "[ . 1 . 2]" 1
118 1 13 VAL HB 1 14 ARG H 4.200 2.200 4.500 3.998 2.848 4.342 . 0 0 "[ . 1 . 2]" 1
119 1 14 ARG H 1 15 ARG H 5.000 2.200 6.000 4.351 3.986 4.525 . 0 0 "[ . 1 . 2]" 1
120 1 14 ARG QB 1 15 ARG H 3.200 . 4.000 3.367 1.924 3.911 . 0 0 "[ . 1 . 2]" 1
121 1 14 ARG QD 1 15 ARG H 4.200 2.200 4.500 3.882 2.863 4.562 0.062 7 0 "[ . 1 . 2]" 1
122 1 14 ARG HE 1 15 ARG H 5.000 2.200 6.000 4.964 3.277 5.887 . 0 0 "[ . 1 . 2]" 1
123 1 14 ARG QG 1 15 ARG H 4.200 2.200 4.500 3.462 2.408 4.507 0.007 19 0 "[ . 1 . 2]" 1
124 1 15 ARG HA 1 16 LEU H 4.200 2.200 4.500 2.210 2.158 2.552 0.042 5 0 "[ . 1 . 2]" 1
125 1 15 ARG HB3 1 16 LEU H 4.200 2.200 4.700 3.326 2.160 3.914 0.040 3 0 "[ . 1 . 2]" 1
126 1 15 ARG HB2 1 16 LEU H 5.000 2.200 6.000 4.198 2.851 4.536 . 0 0 "[ . 1 . 2]" 1
127 1 16 LEU HA 1 17 GLY H 5.000 2.200 6.000 3.208 2.973 3.404 . 0 0 "[ . 1 . 2]" 1
128 1 16 LEU HB3 1 17 GLY H 5.000 2.200 6.000 4.273 4.035 4.425 . 0 0 "[ . 1 . 2]" 1
129 1 16 LEU HB2 1 17 GLY H 5.000 2.200 6.000 3.759 3.296 4.090 . 0 0 "[ . 1 . 2]" 1
130 1 16 LEU MD1 1 17 GLY H 4.200 2.200 4.500 4.370 4.150 4.538 0.038 5 0 "[ . 1 . 2]" 1
131 1 17 GLY H 1 18 ILE H 3.200 . 4.000 2.323 2.164 2.893 . 0 0 "[ . 1 . 2]" 1
132 1 17 GLY QA 1 18 ILE H 5.000 2.200 6.000 2.894 2.811 2.939 . 0 0 "[ . 1 . 2]" 1
133 1 18 ILE MD 1 19 CYS H 4.200 2.200 4.700 4.123 2.937 4.710 0.010 11 0 "[ . 1 . 2]" 1
134 1 18 ILE H 1 19 CYS H 5.000 2.200 6.000 4.396 4.213 4.601 . 0 0 "[ . 1 . 2]" 1
135 1 18 ILE HA 1 19 CYS H 3.200 . 4.000 2.198 2.112 2.341 . 0 0 "[ . 1 . 2]" 1
136 1 18 ILE HB 1 19 CYS H 4.200 2.200 4.500 3.075 2.490 4.135 . 0 0 "[ . 1 . 2]" 1
137 1 18 ILE QG 1 19 CYS H 4.200 2.200 4.500 4.171 2.198 4.562 0.062 2 0 "[ . 1 . 2]" 1
138 1 18 ILE MG 1 19 CYS H 5.000 2.200 6.000 3.608 3.351 3.787 . 0 0 "[ . 1 . 2]" 1
139 1 19 CYS HA 1 20 VAL H 3.200 . 3.500 2.178 2.101 2.275 . 0 0 "[ . 1 . 2]" 1
140 1 19 CYS HB3 1 20 VAL H 3.200 . 4.000 3.652 2.805 4.092 0.092 3 0 "[ . 1 . 2]" 1
141 1 19 CYS HB2 1 20 VAL H 4.200 2.200 4.500 3.657 2.710 4.376 . 0 0 "[ . 1 . 2]" 1
142 1 21 PRO HA 1 22 ASP QB 4.200 2.200 4.500 4.223 3.945 4.393 . 0 0 "[ . 1 . 2]" 1
143 1 20 VAL HB 1 21 PRO HD3 4.200 2.200 4.500 3.217 2.724 4.517 0.017 14 0 "[ . 1 . 2]" 1
144 1 20 VAL HB 1 21 PRO HD2 4.200 2.200 4.500 2.848 2.335 4.417 . 0 0 "[ . 1 . 2]" 1
145 1 21 PRO HA 1 22 ASP H 4.200 2.200 4.500 2.227 2.159 2.298 0.041 10 0 "[ . 1 . 2]" 1
146 1 21 PRO QB 1 22 ASP H 5.000 2.200 6.000 3.057 2.831 3.614 . 0 0 "[ . 1 . 2]" 1
147 1 22 ASP H 1 23 ASP H 4.200 2.200 4.500 2.667 2.160 4.208 0.040 6 0 "[ . 1 . 2]" 1
148 1 22 ASP HA 1 23 ASP H 5.000 2.200 6.000 3.151 2.155 3.585 0.045 2 0 "[ . 1 . 2]" 1
149 1 22 ASP QB 1 23 ASP H 3.200 . 3.500 2.977 2.338 3.509 0.009 6 0 "[ . 1 . 2]" 1
150 1 23 ASP H 1 24 ASP H 2.200 . 2.500 2.172 1.945 2.390 . 0 0 "[ . 1 . 2]" 1
151 1 23 ASP HA 1 24 ASP H 4.000 . 4.300 3.525 3.400 3.575 . 0 0 "[ . 1 . 2]" 1
152 1 24 ASP H 1 25 TYR H 3.200 . 3.500 2.391 1.951 3.546 0.046 11 0 "[ . 1 . 2]" 1
153 1 24 ASP HB3 1 25 TYR H 4.200 2.200 4.500 3.395 2.564 4.381 . 0 0 "[ . 1 . 2]" 1
154 1 24 ASP HB2 1 25 TYR H 4.200 2.200 4.500 3.105 2.590 4.584 0.084 11 0 "[ . 1 . 2]" 1
155 1 3 VAL QG 1 5 ASP H 4.200 2.200 4.500 4.184 3.063 4.513 0.013 7 0 "[ . 1 . 2]" 1
156 1 3 VAL QG 1 6 GLY H 4.200 2.200 4.500 4.053 3.486 4.529 0.029 2 0 "[ . 1 . 2]" 1
157 1 8 CYS HB3 1 12 ARG HB3 3.200 . 3.500 2.905 2.274 3.554 0.054 7 0 "[ . 1 . 2]" 1
158 1 8 CYS HB3 1 12 ARG HG3 5.000 2.200 6.000 4.809 2.608 5.445 . 0 0 "[ . 1 . 2]" 1
159 1 8 CYS HB3 1 12 ARG HG2 3.200 . 4.000 4.030 4.007 4.054 0.054 18 0 "[ . 1 . 2]" 1
160 1 13 VAL QG 1 15 ARG H 4.200 2.200 5.000 4.261 3.449 5.078 0.078 3 0 "[ . 1 . 2]" 1
161 1 15 ARG H 1 17 GLY H 4.200 2.200 4.500 3.523 2.942 4.607 0.107 20 0 "[ . 1 . 2]" 1
162 1 16 LEU H 1 18 ILE H 5.000 2.200 6.000 4.497 4.324 4.812 . 0 0 "[ . 1 . 2]" 1
163 1 16 LEU HA 1 18 ILE H 4.200 2.200 4.700 4.713 4.486 4.754 0.054 10 0 "[ . 1 . 2]" 1
164 1 16 LEU HB3 1 18 ILE H 5.000 2.200 6.000 4.510 3.929 4.873 . 0 0 "[ . 1 . 2]" 1
165 1 18 ILE H 1 20 VAL MG2 5.000 2.200 6.000 5.546 4.627 6.006 0.006 5 0 "[ . 1 . 2]" 1
166 1 18 ILE HB 1 20 VAL MG2 5.000 2.200 6.000 4.770 3.729 5.587 . 0 0 "[ . 1 . 2]" 1
167 1 18 ILE QG 1 20 VAL MG2 5.000 2.200 6.000 4.338 3.477 5.182 . 0 0 "[ . 1 . 2]" 1
168 1 21 PRO QB 1 23 ASP H 4.200 2.200 4.500 3.923 2.951 4.515 0.015 2 0 "[ . 1 . 2]" 1
169 1 22 ASP HA 1 24 ASP H 5.000 2.200 6.000 4.561 3.850 5.667 . 0 0 "[ . 1 . 2]" 1
170 1 13 VAL QG 1 19 CYS H 5.000 2.200 6.000 5.992 5.763 6.044 0.044 1 0 "[ . 1 . 2]" 1
171 1 12 ARG HD3 1 20 VAL H 5.000 2.200 6.000 5.070 3.998 6.038 0.038 7 0 "[ . 1 . 2]" 1
172 1 12 ARG HG3 1 20 VAL H 5.000 2.200 6.000 4.562 3.351 6.011 0.011 11 0 "[ . 1 . 2]" 1
173 1 13 VAL H 1 20 VAL H 4.200 2.200 4.500 3.958 2.923 4.518 0.018 2 0 "[ . 1 . 2]" 1
174 1 14 ARG HA 1 20 VAL H 4.200 . 4.500 4.261 4.128 4.581 0.081 3 0 "[ . 1 . 2]" 1
175 1 14 ARG QB 1 20 VAL H 5.000 2.200 6.000 5.593 2.327 6.045 0.045 14 0 "[ . 1 . 2]" 1
176 1 14 ARG QG 1 20 VAL H 5.000 2.200 6.000 5.096 2.166 6.021 0.034 20 0 "[ . 1 . 2]" 1
177 1 12 ARG HG3 1 22 ASP H 6.000 2.200 7.000 4.962 3.872 6.418 . 0 0 "[ . 1 . 2]" 1
178 1 12 ARG HG2 1 22 ASP H 6.000 2.200 7.000 5.665 4.672 6.206 . 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 2
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 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 8 CYS CB 1 19 CYS SG 3.200 2.200 3.500 3.039 3.028 3.054 . 0 0 "[ . 1 . 2]" 2
2 1 8 CYS SG 1 19 CYS SG 2.050 . 2.500 2.031 2.029 2.035 . 0 0 "[ . 1 . 2]" 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 8
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 14.770
_Distance_constraint_stats_list.Viol_max 0.115
_Distance_constraint_stats_list.Viol_rms 0.0158
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0308
_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 8 CYS 0.006 0.006 7 0 "[ . 1 . 2]"
1 10 SER 0.006 0.006 7 0 "[ . 1 . 2]"
1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ARG 0.733 0.115 3 0 "[ . 1 . 2]"
1 18 ILE 0.733 0.115 3 0 "[ . 1 . 2]"
1 20 VAL 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 8 CYS O 1 10 SER H 2.200 . 2.500 2.153 1.988 2.506 0.006 7 0 "[ . 1 . 2]" 3
2 1 8 CYS O 1 10 SER N 3.200 2.400 3.500 2.926 2.772 3.177 . 0 0 "[ . 1 . 2]" 3
3 1 15 ARG O 1 18 ILE H 2.200 . 2.500 2.268 2.057 2.524 0.024 3 0 "[ . 1 . 2]" 3
4 1 15 ARG O 1 18 ILE N 3.200 2.400 3.500 3.167 3.023 3.372 . 0 0 "[ . 1 . 2]" 3
5 1 15 ARG H 1 18 ILE O 3.200 2.400 4.000 2.555 2.352 4.115 0.115 3 0 "[ . 1 . 2]" 3
6 1 15 ARG N 1 18 ILE O 4.200 2.200 4.500 3.355 3.190 3.902 . 0 0 "[ . 1 . 2]" 3
7 1 13 VAL H 1 20 VAL O 4.200 2.200 4.500 3.515 2.457 4.462 . 0 0 "[ . 1 . 2]" 3
8 1 13 VAL N 1 20 VAL O 5.200 2.200 5.500 4.341 3.399 5.238 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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