NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
371600 |
1cnl   |
4399 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cnl
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 92
_Distance_constraint_stats_list.Viol_count 142
_Distance_constraint_stats_list.Viol_total 72.931
_Distance_constraint_stats_list.Viol_max 0.212
_Distance_constraint_stats_list.Viol_rms 0.0266
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.0514
_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 GLY 0.046 0.023 2 0 "[ . 1]"
1 2 CYS 1.150 0.082 2 0 "[ . 1]"
1 3 CYS 1.710 0.113 2 0 "[ . 1]"
1 4 SER 0.000 0.000 . 0 "[ . 1]"
1 5 ASP 0.015 0.015 10 0 "[ . 1]"
1 6 PRO 1.070 0.120 2 0 "[ . 1]"
1 7 ARG 1.131 0.192 10 0 "[ . 1]"
1 8 CYS 2.060 0.120 2 0 "[ . 1]"
1 9 ALA 0.123 0.025 4 0 "[ . 1]"
1 10 TRP 3.264 0.212 10 0 "[ . 1]"
1 11 ARG 0.206 0.028 8 0 "[ . 1]"
1 12 CYS 0.288 0.064 7 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 GLY HA2 1 2 CYS H 0.000 . 2.700 2.534 2.428 2.675 . 0 0 "[ . 1]" 1
2 1 1 GLY HA2 1 3 CYS H 0.000 . 5.000 4.963 4.884 5.023 0.023 2 0 "[ . 1]" 1
3 1 1 GLY HA3 1 2 CYS H 0.000 . 2.700 2.564 2.417 2.645 . 0 0 "[ . 1]" 1
4 1 1 GLY HA3 1 3 CYS H 0.000 . 5.000 4.160 4.088 4.452 . 0 0 "[ . 1]" 1
5 1 2 CYS H 1 2 CYS HB2 0.000 . 2.700 2.469 2.417 2.583 . 0 0 "[ . 1]" 1
6 1 2 CYS H 1 2 CYS HB3 0.000 . 2.700 2.537 2.371 2.569 . 0 0 "[ . 1]" 1
7 1 2 CYS H 1 3 CYS H 0.000 . 2.700 2.683 2.484 2.757 0.057 2 0 "[ . 1]" 1
8 1 2 CYS HA 1 3 CYS H 0.000 . 3.500 3.540 3.511 3.552 0.052 10 0 "[ . 1]" 1
9 1 2 CYS HA 1 7 ARG HG2 0.000 . 4.500 4.236 4.046 4.528 0.028 8 0 "[ . 1]" 1
10 1 2 CYS HA 1 7 ARG HG3 0.000 . 4.500 4.053 3.805 4.517 0.017 10 0 "[ . 1]" 1
11 1 2 CYS HA 1 8 CYS H 0.000 . 5.000 5.048 5.029 5.082 0.082 2 0 "[ . 1]" 1
12 1 2 CYS HA 1 8 CYS HB2 0.000 . 5.000 3.580 3.471 3.763 . 0 0 "[ . 1]" 1
13 1 2 CYS HA 1 8 CYS HB3 0.000 . 5.000 4.679 4.241 4.774 . 0 0 "[ . 1]" 1
14 1 2 CYS HB2 1 3 CYS H 0.000 . 3.500 3.505 3.436 3.524 0.024 9 0 "[ . 1]" 1
15 1 2 CYS HB3 1 3 CYS H 0.000 . 3.500 2.093 1.923 2.133 . 0 0 "[ . 1]" 1
16 1 3 CYS H 1 3 CYS HB2 0.000 . 3.500 2.949 2.868 3.040 . 0 0 "[ . 1]" 1
17 1 3 CYS H 1 3 CYS HB3 0.000 . 3.500 2.241 2.150 2.336 . 0 0 "[ . 1]" 1
18 1 3 CYS H 1 4 SER H 0.000 . 5.000 2.662 2.631 2.680 . 0 0 "[ . 1]" 1
19 1 3 CYS H 1 5 ASP H 0.000 . 5.000 4.263 4.240 4.320 . 0 0 "[ . 1]" 1
20 1 3 CYS HA 1 8 CYS H 0.000 . 5.000 3.169 3.100 3.267 . 0 0 "[ . 1]" 1
21 1 3 CYS HA 1 9 ALA HA 0.000 . 3.500 3.155 3.063 3.205 . 0 0 "[ . 1]" 1
22 1 3 CYS HA 1 12 CYS H 0.000 . 5.000 4.909 4.784 5.064 0.064 7 0 "[ . 1]" 1
23 1 3 CYS HB2 1 8 CYS H 0.000 . 6.000 5.013 4.968 5.125 . 0 0 "[ . 1]" 1
24 1 3 CYS HB2 1 9 ALA HA 0.000 . 6.000 3.293 3.196 3.369 . 0 0 "[ . 1]" 1
25 1 3 CYS HB2 1 10 TRP HA 0.000 . 6.000 4.634 4.599 4.677 . 0 0 "[ . 1]" 1
26 1 3 CYS HB2 1 12 CYS HA 0.000 . 5.000 3.651 3.266 5.035 0.035 5 0 "[ . 1]" 1
27 1 3 CYS HB3 1 8 CYS H 0.000 . 6.000 6.038 6.023 6.113 0.113 2 0 "[ . 1]" 1
28 1 3 CYS HB3 1 9 ALA HA 0.000 . 6.000 4.656 4.594 4.693 . 0 0 "[ . 1]" 1
29 1 3 CYS HB3 1 10 TRP HA 0.000 . 6.000 6.048 6.024 6.057 0.057 5 0 "[ . 1]" 1
30 1 3 CYS HB3 1 12 CYS HA 0.000 . 5.000 2.723 2.231 4.535 . 0 0 "[ . 1]" 1
31 1 4 SER H 1 5 ASP H 0.000 . 2.700 2.455 2.432 2.486 . 0 0 "[ . 1]" 1
32 1 4 SER HA 1 5 ASP H 0.000 . 3.500 3.379 3.351 3.390 . 0 0 "[ . 1]" 1
33 1 5 ASP HA 1 6 PRO HD2 0.000 . 2.700 2.642 2.500 2.715 0.015 10 0 "[ . 1]" 1
34 1 5 ASP HA 1 6 PRO HD3 0.000 . 2.700 2.140 2.121 2.161 . 0 0 "[ . 1]" 1
35 1 5 ASP HA 1 6 PRO QG 0.000 . 6.000 4.039 4.013 4.049 . 0 0 "[ . 1]" 1
36 1 5 ASP HA 1 7 ARG H 0.000 . 5.000 4.001 3.866 4.334 . 0 0 "[ . 1]" 1
37 1 5 ASP HB2 1 6 PRO HD2 0.000 . 5.000 3.986 3.829 4.285 . 0 0 "[ . 1]" 1
38 1 5 ASP HB3 1 6 PRO HD3 0.000 . 5.000 3.699 3.516 4.018 . 0 0 "[ . 1]" 1
39 1 6 PRO HA 1 7 ARG H 0.000 . 3.500 3.252 3.236 3.319 . 0 0 "[ . 1]" 1
40 1 6 PRO HA 1 8 CYS HB2 0.000 . 5.000 4.975 4.107 5.088 0.088 4 0 "[ . 1]" 1
41 1 6 PRO HA 1 8 CYS HB3 0.000 . 5.000 5.042 5.005 5.120 0.120 2 0 "[ . 1]" 1
42 1 6 PRO HA 1 9 ALA MB 0.000 . 5.000 2.375 2.198 2.477 . 0 0 "[ . 1]" 1
43 1 6 PRO HD2 1 7 ARG H 0.000 . 5.000 3.019 2.971 3.180 . 0 0 "[ . 1]" 1
44 1 6 PRO HD3 1 7 ARG H 0.000 . 5.000 4.060 4.019 4.240 . 0 0 "[ . 1]" 1
45 1 6 PRO QG 1 7 ARG H 0.000 . 7.000 3.700 3.631 3.796 . 0 0 "[ . 1]" 1
46 1 7 ARG H 1 7 ARG HB2 0.000 . 3.500 3.606 3.584 3.692 0.192 10 0 "[ . 1]" 1
47 1 7 ARG H 1 7 ARG HB3 0.000 . 3.500 2.530 2.428 2.630 . 0 0 "[ . 1]" 1
48 1 7 ARG H 1 8 CYS H 0.000 . 2.700 2.584 2.465 2.634 . 0 0 "[ . 1]" 1
49 1 7 ARG HA 1 8 CYS H 0.000 . 3.500 3.449 3.437 3.472 . 0 0 "[ . 1]" 1
50 1 7 ARG HA 1 9 ALA H 0.000 . 6.000 5.329 5.213 5.393 . 0 0 "[ . 1]" 1
51 1 7 ARG HB2 1 8 CYS H 0.000 . 5.000 3.865 3.764 4.008 . 0 0 "[ . 1]" 1
52 1 7 ARG HB3 1 8 CYS H 0.000 . 5.000 3.940 3.816 4.061 . 0 0 "[ . 1]" 1
53 1 7 ARG QG 1 8 CYS HB3 0.000 . 7.000 4.035 3.892 4.494 . 0 0 "[ . 1]" 1
54 1 8 CYS H 1 9 ALA H 0.000 . 2.700 2.334 2.241 2.385 . 0 0 "[ . 1]" 1
55 1 8 CYS H 1 9 ALA HA 0.000 . 5.000 4.476 4.361 4.580 . 0 0 "[ . 1]" 1
56 1 8 CYS H 1 9 ALA MB 0.000 . 6.500 3.845 3.763 3.916 . 0 0 "[ . 1]" 1
57 1 8 CYS HA 1 9 ALA H 0.000 . 3.500 3.495 3.487 3.508 0.008 2 0 "[ . 1]" 1
58 1 8 CYS HA 1 10 TRP H 0.000 . 5.000 4.516 4.375 4.611 . 0 0 "[ . 1]" 1
59 1 8 CYS HA 1 10 TRP HD1 0.000 . 3.500 3.446 3.332 3.507 0.007 7 0 "[ . 1]" 1
60 1 8 CYS HB2 1 9 ALA H 0.000 . 6.000 2.743 2.243 2.833 . 0 0 "[ . 1]" 1
61 1 8 CYS HB2 1 9 ALA HA 0.000 . 5.000 4.951 4.433 5.025 0.025 4 0 "[ . 1]" 1
62 1 8 CYS HB3 1 9 ALA H 0.000 . 6.000 2.157 2.055 2.667 . 0 0 "[ . 1]" 1
63 1 8 CYS HB3 1 9 ALA HA 0.000 . 5.000 3.936 3.852 4.379 . 0 0 "[ . 1]" 1
64 1 9 ALA H 1 9 ALA HA 0.000 . 2.700 2.289 2.277 2.301 . 0 0 "[ . 1]" 1
65 1 9 ALA H 1 10 TRP H 0.000 . 3.500 2.981 2.944 3.075 . 0 0 "[ . 1]" 1
66 1 9 ALA HA 1 10 TRP H 0.000 . 3.500 2.856 2.814 2.885 . 0 0 "[ . 1]" 1
67 1 9 ALA HA 1 10 TRP HA 0.000 . 5.000 4.622 4.609 4.629 . 0 0 "[ . 1]" 1
68 1 9 ALA HA 1 11 ARG H 0.000 . 5.000 3.301 3.256 3.443 . 0 0 "[ . 1]" 1
69 1 9 ALA HA 1 12 CYS H 0.000 . 5.000 4.404 4.358 4.434 . 0 0 "[ . 1]" 1
70 1 9 ALA MB 1 10 TRP H 0.000 . 6.500 3.717 3.691 3.744 . 0 0 "[ . 1]" 1
71 1 9 ALA MB 1 10 TRP HA 0.000 . 6.500 4.230 4.220 4.248 . 0 0 "[ . 1]" 1
72 1 9 ALA MB 1 10 TRP HD1 0.000 . 7.000 4.752 4.695 4.892 . 0 0 "[ . 1]" 1
73 1 9 ALA MB 1 12 CYS H 0.000 . 6.500 5.446 5.425 5.459 . 0 0 "[ . 1]" 1
74 1 10 TRP H 1 10 TRP HB2 0.000 . 3.500 3.692 3.672 3.712 0.212 10 0 "[ . 1]" 1
75 1 10 TRP H 1 10 TRP HB3 0.000 . 3.500 2.990 2.919 3.013 . 0 0 "[ . 1]" 1
76 1 10 TRP H 1 10 TRP HD1 0.000 . 3.500 2.084 1.873 2.272 . 0 0 "[ . 1]" 1
77 1 10 TRP H 1 11 ARG H 0.000 . 3.500 3.088 3.041 3.216 . 0 0 "[ . 1]" 1
78 1 10 TRP H 1 12 CYS H 0.000 . 6.000 3.247 3.162 3.443 . 0 0 "[ . 1]" 1
79 1 10 TRP HA 1 10 TRP HB2 0.000 . 2.700 2.580 2.543 2.596 . 0 0 "[ . 1]" 1
80 1 10 TRP HA 1 10 TRP HB3 0.000 . 2.700 2.395 2.308 2.450 . 0 0 "[ . 1]" 1
81 1 10 TRP HA 1 10 TRP HD1 0.000 . 4.000 4.054 4.048 4.069 0.069 10 0 "[ . 1]" 1
82 1 10 TRP HA 1 10 TRP HE3 0.000 . 5.500 4.583 4.555 4.596 . 0 0 "[ . 1]" 1
83 1 10 TRP HA 1 11 ARG H 0.000 . 2.700 2.717 2.668 2.728 0.028 8 0 "[ . 1]" 1
84 1 10 TRP HB2 1 10 TRP HE3 0.000 . 3.500 2.502 2.449 2.528 . 0 0 "[ . 1]" 1
85 1 10 TRP HB2 1 11 ARG H 0.000 . 5.000 4.422 4.392 4.441 . 0 0 "[ . 1]" 1
86 1 10 TRP HB3 1 10 TRP HD1 0.000 . 3.500 2.638 2.608 2.687 . 0 0 "[ . 1]" 1
87 1 10 TRP HB3 1 11 ARG H 0.000 . 5.000 4.604 4.551 4.632 . 0 0 "[ . 1]" 1
88 1 10 TRP HB3 1 12 CYS H 0.000 . 5.000 4.866 4.779 5.047 0.047 7 0 "[ . 1]" 1
89 1 10 TRP HD1 1 11 ARG H 0.000 . 6.000 5.070 4.839 5.228 . 0 0 "[ . 1]" 1
90 1 10 TRP HE3 1 11 ARG HA 0.000 . 6.500 6.018 5.882 6.204 . 0 0 "[ . 1]" 1
91 1 11 ARG H 1 12 CYS H 0.000 . 3.500 2.775 2.732 2.853 . 0 0 "[ . 1]" 1
92 1 11 ARG HA 1 12 CYS H 0.000 . 3.500 3.125 2.965 3.256 . 0 0 "[ . 1]" 1
stop_
save_
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