NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575052 |
2m62   |
19103 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m62
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 61
_Distance_constraint_stats_list.Viol_count 175
_Distance_constraint_stats_list.Viol_total 290.355
_Distance_constraint_stats_list.Viol_max 0.193
_Distance_constraint_stats_list.Viol_rms 0.0287
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0076
_Distance_constraint_stats_list.Viol_average_violations_only 0.0664
_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 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 2 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 3 CYS 3.923 0.103 16 0 "[ . 1 . 2 .]"
1 4 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 5 GLY 4.799 0.193 9 0 "[ . 1 . 2 .]"
1 6 VAL 1.142 0.046 12 0 "[ . 1 . 2 .]"
1 7 SER 2.301 0.047 1 0 "[ . 1 . 2 .]"
1 8 PHE 6.549 0.193 9 0 "[ . 1 . 2 .]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 10 TYR 3.923 0.103 16 0 "[ . 1 . 2 .]"
1 11 HYP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 12 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 1 GLY QA 1 2 VAL H . . 2.400 2.136 2.111 2.189 . 0 0 "[ . 1 . 2 .]" 1
2 1 2 VAL HA 1 3 CYS H . . 2.400 2.149 2.145 2.153 . 0 0 "[ . 1 . 2 .]" 1
3 1 2 VAL MG2 1 3 CYS H . . 5.000 2.567 2.339 2.695 . 0 0 "[ . 1 . 2 .]" 1
4 1 2 VAL MG2 1 9 CYS HB3 . . 5.000 1.995 1.979 2.018 . 0 0 "[ . 1 . 2 .]" 1
5 1 3 CYS H 1 3 CYS HB3 . . 4.000 3.658 3.656 3.661 . 0 0 "[ . 1 . 2 .]" 1
6 1 3 CYS HA 1 4 CYS H . . 3.500 2.167 2.166 2.168 . 0 0 "[ . 1 . 2 .]" 1
7 1 3 CYS HB3 1 4 CYS H . . 5.000 3.782 3.781 3.783 . 0 0 "[ . 1 . 2 .]" 1
8 1 3 CYS H 1 10 TYR H . . 3.500 2.785 2.777 2.792 . 0 0 "[ . 1 . 2 .]" 1
9 1 3 CYS O 1 10 TYR H . . 2.000 2.103 2.102 2.103 0.103 16 0 "[ . 1 . 2 .]" 1
10 1 3 CYS O 1 10 TYR N . . 3.000 2.985 2.985 2.986 . 0 0 "[ . 1 . 2 .]" 1
11 1 3 CYS HB2 1 10 TYR HE2 . . 3.500 3.003 3.002 3.004 . 0 0 "[ . 1 . 2 .]" 1
12 1 3 CYS HB2 1 10 TYR QD . . 3.500 3.373 3.372 3.374 . 0 0 "[ . 1 . 2 .]" 1
13 1 3 CYS CA 1 12 CYS CA . . 6.500 5.754 5.753 5.755 . 0 0 "[ . 1 . 2 .]" 1
14 1 3 CYS CB 1 12 CYS CB . . 5.500 3.731 3.730 3.732 . 0 0 "[ . 1 . 2 .]" 1
15 1 4 CYS H 1 4 CYS HB2 . . 4.000 2.361 2.360 2.362 . 0 0 "[ . 1 . 2 .]" 1
16 1 4 CYS HA 1 5 GLY H . . 2.400 2.152 2.152 2.153 . 0 0 "[ . 1 . 2 .]" 1
17 1 4 CYS HB3 1 5 GLY H . . 5.000 3.672 3.671 3.672 . 0 0 "[ . 1 . 2 .]" 1
18 1 4 CYS HA 1 9 CYS HA . . 2.600 1.859 1.858 1.860 . 0 0 "[ . 1 . 2 .]" 1
19 1 4 CYS CA 1 9 CYS CA . . 6.500 3.708 3.707 3.709 . 0 0 "[ . 1 . 2 .]" 1
20 1 4 CYS CB 1 9 CYS CB . . 5.500 3.985 3.984 3.986 . 0 0 "[ . 1 . 2 .]" 1
21 1 5 GLY HA2 1 6 VAL H . . 2.400 2.269 2.269 2.270 . 0 0 "[ . 1 . 2 .]" 1
22 1 5 GLY HA3 1 6 VAL H . . 5.000 2.914 2.913 2.914 . 0 0 "[ . 1 . 2 .]" 1
23 1 5 GLY H 1 8 PHE H . . 3.500 3.044 3.043 3.045 . 0 0 "[ . 1 . 2 .]" 1
24 1 5 GLY O 1 8 PHE H . . 2.000 2.192 2.191 2.193 0.193 9 0 "[ . 1 . 2 .]" 1
25 1 5 GLY O 1 8 PHE N . . 3.000 2.974 2.974 2.975 . 0 0 "[ . 1 . 2 .]" 1
26 1 6 VAL H 1 6 VAL HB . . 4.000 3.729 3.728 3.729 . 0 0 "[ . 1 . 2 .]" 1
27 1 6 VAL H 1 6 VAL QG . . 4.000 2.575 2.482 2.615 . 0 0 "[ . 1 . 2 .]" 1
28 1 6 VAL H 1 7 SER H . . 2.600 2.646 2.645 2.646 0.046 12 0 "[ . 1 . 2 .]" 1
29 1 6 VAL HA 1 7 SER H . . 3.500 2.920 2.920 2.921 . 0 0 "[ . 1 . 2 .]" 1
30 1 6 VAL HB 1 7 SER H . . 5.000 4.091 4.089 4.091 . 0 0 "[ . 1 . 2 .]" 1
31 1 7 SER H 1 7 SER HB2 . . 4.000 3.703 3.702 3.704 . 0 0 "[ . 1 . 2 .]" 1
32 1 7 SER H 1 8 PHE H . . 2.600 2.527 2.526 2.528 . 0 0 "[ . 1 . 2 .]" 1
33 1 7 SER HA 1 8 PHE H . . 3.500 2.959 2.958 2.960 . 0 0 "[ . 1 . 2 .]" 1
34 1 7 SER HB2 1 8 PHE H . . 4.000 4.046 4.046 4.047 0.047 1 0 "[ . 1 . 2 .]" 1
35 1 7 SER HB2 1 8 PHE HD2 . . 5.000 4.380 4.378 4.380 . 0 0 "[ . 1 . 2 .]" 1
36 1 8 PHE H 1 8 PHE HB2 . . 4.000 4.024 4.023 4.024 0.024 15 0 "[ . 1 . 2 .]" 1
37 1 8 PHE H 1 8 PHE HB3 . . 3.500 3.160 3.159 3.161 . 0 0 "[ . 1 . 2 .]" 1
38 1 8 PHE H 1 8 PHE HD2 . . 3.500 3.375 3.374 3.375 . 0 0 "[ . 1 . 2 .]" 1
39 1 8 PHE HB2 1 8 PHE HD1 . . 3.500 2.484 2.483 2.485 . 0 0 "[ . 1 . 2 .]" 1
40 1 8 PHE HB3 1 8 PHE HD2 . . 3.500 2.360 2.360 2.361 . 0 0 "[ . 1 . 2 .]" 1
41 1 5 GLY H 1 8 PHE O . . 2.000 1.814 1.813 1.815 . 0 0 "[ . 1 . 2 .]" 1
42 1 5 GLY N 1 8 PHE O . . 3.000 2.757 2.756 2.758 . 0 0 "[ . 1 . 2 .]" 1
43 1 8 PHE HA 1 9 CYS H . . 2.400 2.188 2.187 2.188 . 0 0 "[ . 1 . 2 .]" 1
44 1 8 PHE HB2 1 9 CYS H . . 5.000 3.200 3.199 3.200 . 0 0 "[ . 1 . 2 .]" 1
45 1 8 PHE HD1 1 9 CYS HA . . 5.000 3.849 3.848 3.850 . 0 0 "[ . 1 . 2 .]" 1
46 1 8 PHE HZ 1 10 TYR QD . . 3.500 3.482 3.480 3.483 . 0 0 "[ . 1 . 2 .]" 1
47 1 8 PHE HZ 1 10 TYR HE1 . . 5.000 4.036 4.036 4.037 . 0 0 "[ . 1 . 2 .]" 1
48 1 8 PHE HE1 1 10 TYR QD . . 3.500 2.328 2.327 2.328 . 0 0 "[ . 1 . 2 .]" 1
49 1 8 PHE HE1 1 10 TYR HE1 . . 5.000 4.293 4.293 4.294 . 0 0 "[ . 1 . 2 .]" 1
50 1 8 PHE HD1 1 10 TYR QD . . 3.500 3.253 3.252 3.254 . 0 0 "[ . 1 . 2 .]" 1
51 1 9 CYS H 1 9 CYS HB2 . . 3.500 2.712 2.712 2.713 . 0 0 "[ . 1 . 2 .]" 1
52 1 9 CYS HA 1 10 TYR H . . 2.400 2.267 2.267 2.269 . 0 0 "[ . 1 . 2 .]" 1
53 1 9 CYS HA 1 10 TYR QD . . 3.500 3.005 3.005 3.006 . 0 0 "[ . 1 . 2 .]" 1
54 1 9 CYS HB3 1 10 TYR H . . 3.500 2.845 2.844 2.846 . 0 0 "[ . 1 . 2 .]" 1
55 1 10 TYR H 1 10 TYR QD . . 5.000 2.663 2.662 2.664 . 0 0 "[ . 1 . 2 .]" 1
56 1 10 TYR HB3 1 10 TYR QD . . 3.500 2.473 2.472 2.473 . 0 0 "[ . 1 . 2 .]" 1
57 1 10 TYR HB2 1 10 TYR QD . . 3.500 2.336 2.335 2.337 . 0 0 "[ . 1 . 2 .]" 1
58 1 3 CYS H 1 10 TYR O . . 2.000 2.037 2.036 2.038 0.038 11 0 "[ . 1 . 2 .]" 1
59 1 3 CYS N 1 10 TYR O . . 3.000 3.018 3.017 3.018 0.018 16 0 "[ . 1 . 2 .]" 1
60 1 10 TYR HE2 1 12 CYS HB3 . . 3.500 2.220 2.219 2.221 . 0 0 "[ . 1 . 2 .]" 1
61 1 11 HYP HA 1 12 CYS H . . 2.400 2.395 2.394 2.396 . 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 6
_Distance_constraint_stats_list.Viol_count 100
_Distance_constraint_stats_list.Viol_total 37.322
_Distance_constraint_stats_list.Viol_max 0.047
_Distance_constraint_stats_list.Viol_rms 0.0167
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0100
_Distance_constraint_stats_list.Viol_average_violations_only 0.0149
_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 3 CYS 0.141 0.004 4 0 "[ . 1 . 2 .]"
1 4 CYS 1.352 0.047 19 0 "[ . 1 . 2 .]"
1 9 CYS 1.352 0.047 19 0 "[ . 1 . 2 .]"
1 12 CYS 0.141 0.004 4 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 3 CYS SG 1 12 CYS SG . . 2.050 2.054 2.053 2.054 0.004 4 0 "[ . 1 . 2 .]" 2
2 1 3 CYS SG 1 12 CYS CB . . 3.050 3.049 3.048 3.050 . 0 0 "[ . 1 . 2 .]" 2
3 1 3 CYS CB 1 12 CYS SG . . 3.050 3.052 3.051 3.053 0.003 19 0 "[ . 1 . 2 .]" 2
4 1 4 CYS SG 1 9 CYS SG . . 2.050 2.026 2.025 2.026 . 0 0 "[ . 1 . 2 .]" 2
5 1 4 CYS SG 1 9 CYS CB . . 3.050 3.097 3.096 3.097 0.047 19 0 "[ . 1 . 2 .]" 2
6 1 4 CYS CB 1 9 CYS SG . . 3.050 3.057 3.057 3.058 0.008 13 0 "[ . 1 . 2 .]" 2
stop_
save_
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