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 |
|
|
626759 |
5xer   |
36073 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xer
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 79
_Distance_constraint_stats_list.Viol_count 806
_Distance_constraint_stats_list.Viol_total 3423.113
_Distance_constraint_stats_list.Viol_max 1.545
_Distance_constraint_stats_list.Viol_rms 0.2043
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1083
_Distance_constraint_stats_list.Viol_average_violations_only 0.2124
_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 THR 9.503 1.545 8 4 "[ . *+ 1 *-. 2]"
1 2 VAL 56.873 1.545 8 20 [*******+***-********]
1 3 TYR 33.314 0.413 19 0 "[ . 1 . 2]"
1 4 VAL 18.399 0.651 9 2 "[ . +- . 2]"
1 5 TYR 42.577 0.795 7 20 [******+***-*********]
1 6 SER 50.953 0.740 20 20 [***********-*******+]
1 7 ARG 34.541 0.993 13 20 [************+******-]
1 8 VAL 28.074 0.412 18 0 "[ . 1 . 2]"
1 9 LYS 57.739 0.993 13 20 [****-*******+*******]
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 THR H1 1 1 THR HB . . 3.200 3.017 2.390 3.208 0.008 8 0 "[ . 1 . 2]" 1
2 1 1 THR H1 1 1 THR MG . . 3.800 3.692 2.472 3.824 0.024 7 0 "[ . 1 . 2]" 1
3 1 1 THR H1 1 2 VAL H . . 2.800 2.751 2.044 4.345 1.545 8 4 "[ . *+ 1 *-. 2]" 1
4 1 1 THR H1 1 3 TYR H . . 4.200 4.267 3.854 4.389 0.189 8 0 "[ . 1 . 2]" 1
5 1 1 THR HA 1 2 VAL H . . 3.200 3.172 2.732 3.477 0.277 17 0 "[ . 1 . 2]" 1
6 1 1 THR MG 1 2 VAL H . . 4.500 3.781 1.960 4.417 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL H 1 2 VAL HB . . 3.000 2.690 2.673 2.746 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL H 1 2 VAL MG1 . . 3.600 3.789 3.743 3.822 0.222 19 0 "[ . 1 . 2]" 1
9 1 2 VAL H 1 2 VAL MG2 . . 3.600 1.977 1.889 2.102 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL H 1 3 TYR H . . 2.800 2.377 2.197 2.718 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL HA 1 3 TYR H . . 3.200 3.439 3.421 3.450 0.250 16 0 "[ . 1 . 2]" 1
12 1 2 VAL HA 1 4 VAL H . . 3.800 3.807 3.641 4.451 0.651 9 2 "[ . +- . 2]" 1
13 1 2 VAL HA 1 5 TYR H . . 3.100 2.890 2.741 3.122 0.022 9 0 "[ . 1 . 2]" 1
14 1 2 VAL HA 1 6 SER H . . 3.800 4.379 4.248 4.421 0.621 7 16 "[******+****-**. * *]" 1
15 1 2 VAL HB 1 3 TYR H . . 3.000 3.078 3.037 3.136 0.136 14 0 "[ . 1 . 2]" 1
16 1 2 VAL HB 1 6 SER H . . 4.600 5.240 5.209 5.283 0.683 11 20 [*********-+*********] 1
17 1 2 VAL MG1 1 3 TYR H . . 3.700 3.978 3.953 4.001 0.301 8 0 "[ . 1 . 2]" 1
18 1 2 VAL MG1 1 5 TYR H . . 4.600 3.675 3.599 3.876 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL MG1 1 6 SER H . . 3.400 3.371 3.292 3.401 0.001 6 0 "[ . 1 . 2]" 1
20 1 2 VAL MG2 1 3 TYR H . . 3.700 3.757 3.730 3.812 0.112 10 0 "[ . 1 . 2]" 1
21 1 2 VAL MG2 1 5 TYR H . . 4.600 4.934 4.822 5.099 0.499 9 0 "[ . 1 . 2]" 1
22 1 3 TYR H 1 3 TYR QB . . 3.000 2.440 2.237 2.781 . 0 0 "[ . 1 . 2]" 1
23 1 3 TYR H 1 4 VAL H . . 2.800 2.893 2.821 3.197 0.397 10 0 "[ . 1 . 2]" 1
24 1 3 TYR H 1 4 VAL MG1 . . 5.100 4.970 4.905 5.113 0.013 9 0 "[ . 1 . 2]" 1
25 1 3 TYR H 1 4 VAL MG2 . . 5.100 3.837 3.765 3.989 . 0 0 "[ . 1 . 2]" 1
26 1 3 TYR H 1 5 TYR H . . 4.000 4.230 4.172 4.261 0.261 7 0 "[ . 1 . 2]" 1
27 1 3 TYR HA 1 4 VAL H . . 3.400 3.520 3.501 3.570 0.170 10 0 "[ . 1 . 2]" 1
28 1 3 TYR HA 1 5 TYR H . . 4.500 4.587 4.553 4.654 0.154 18 0 "[ . 1 . 2]" 1
29 1 3 TYR HA 1 6 SER H . . 3.700 3.874 3.763 4.113 0.413 19 0 "[ . 1 . 2]" 1
30 1 3 TYR QB 1 4 VAL H . . 3.300 3.282 2.065 3.482 0.182 7 0 "[ . 1 . 2]" 1
31 1 3 TYR QB 1 6 SER H . . 5.100 5.137 4.754 5.277 0.177 11 0 "[ . 1 . 2]" 1
32 1 3 TYR QD 1 5 TYR QD . . 4.900 4.925 4.822 5.043 0.143 9 0 "[ . 1 . 2]" 1
33 1 4 VAL H 1 4 VAL HB . . 3.500 3.574 3.557 3.595 0.095 10 0 "[ . 1 . 2]" 1
34 1 4 VAL H 1 4 VAL MG1 . . 3.600 2.834 2.549 2.935 . 0 0 "[ . 1 . 2]" 1
35 1 4 VAL H 1 4 VAL MG2 . . 3.600 1.850 1.829 1.912 . 0 0 "[ . 1 . 2]" 1
36 1 4 VAL H 1 5 TYR H . . 2.800 2.449 2.270 2.717 . 0 0 "[ . 1 . 2]" 1
37 1 4 VAL HA 1 5 TYR H . . 3.500 3.527 3.515 3.538 0.038 10 0 "[ . 1 . 2]" 1
38 1 4 VAL HA 1 6 SER H . . 4.100 3.858 3.692 3.934 . 0 0 "[ . 1 . 2]" 1
39 1 4 VAL HA 1 7 ARG H . . 3.300 3.075 3.024 3.130 . 0 0 "[ . 1 . 2]" 1
40 1 4 VAL HB 1 5 TYR H . . 3.400 3.493 3.449 3.556 0.156 19 0 "[ . 1 . 2]" 1
41 1 4 VAL HB 1 7 ARG H . . 4.800 4.833 4.678 4.912 0.112 1 0 "[ . 1 . 2]" 1
42 1 4 VAL HB 1 8 VAL H . . 4.400 4.448 4.368 4.573 0.173 18 0 "[ . 1 . 2]" 1
43 1 4 VAL MG1 1 5 TYR H . . 4.100 4.098 4.024 4.121 0.021 18 0 "[ . 1 . 2]" 1
44 1 4 VAL MG1 1 7 ARG H . . 4.700 4.772 4.728 4.814 0.114 20 0 "[ . 1 . 2]" 1
45 1 4 VAL MG2 1 5 TYR H . . 4.100 1.860 1.830 1.906 . 0 0 "[ . 1 . 2]" 1
46 1 4 VAL MG2 1 7 ARG H . . 4.700 4.841 4.808 4.897 0.197 19 0 "[ . 1 . 2]" 1
47 1 5 TYR H 1 5 TYR QB . . 3.400 2.301 2.251 2.426 . 0 0 "[ . 1 . 2]" 1
48 1 5 TYR H 1 6 SER H . . 2.800 2.670 2.648 2.720 . 0 0 "[ . 1 . 2]" 1
49 1 5 TYR H 1 7 ARG H . . 4.000 4.050 3.990 4.147 0.147 20 0 "[ . 1 . 2]" 1
50 1 5 TYR HA 1 6 SER H . . 3.300 3.464 3.434 3.476 0.176 16 0 "[ . 1 . 2]" 1
51 1 5 TYR HA 1 8 VAL H . . 3.500 3.814 3.441 3.889 0.389 17 0 "[ . 1 . 2]" 1
52 1 5 TYR HA 1 9 LYS H . . 3.700 4.475 4.409 4.495 0.795 7 20 [******+***-*********] 1
53 1 5 TYR QB 1 6 SER H . . 3.000 2.911 2.872 3.013 0.013 18 0 "[ . 1 . 2]" 1
54 1 6 SER H 1 6 SER QB . . 3.000 2.270 2.150 2.693 . 0 0 "[ . 1 . 2]" 1
55 1 6 SER H 1 7 ARG H . . 2.800 2.269 2.226 2.405 . 0 0 "[ . 1 . 2]" 1
56 1 6 SER HA 1 7 ARG H . . 3.400 3.471 3.458 3.483 0.083 10 0 "[ . 1 . 2]" 1
57 1 6 SER HA 1 8 VAL H . . 4.400 4.563 4.347 4.812 0.412 18 0 "[ . 1 . 2]" 1
58 1 6 SER HA 1 9 LYS H . . 3.500 4.180 4.168 4.240 0.740 20 20 [****-**************+] 1
59 1 6 SER QB 1 7 ARG H . . 3.000 2.914 2.838 2.984 . 0 0 "[ . 1 . 2]" 1
60 1 7 ARG H 1 7 ARG QB . . 3.000 2.233 2.070 2.764 . 0 0 "[ . 1 . 2]" 1
61 1 7 ARG H 1 7 ARG QD . . 4.300 4.058 2.528 4.410 0.110 13 0 "[ . 1 . 2]" 1
62 1 7 ARG H 1 7 ARG QG . . 3.400 3.056 1.807 3.566 0.166 17 0 "[ . 1 . 2]" 1
63 1 7 ARG H 1 8 VAL H . . 2.800 2.508 2.374 2.640 . 0 0 "[ . 1 . 2]" 1
64 1 7 ARG HA 1 8 VAL H . . 3.400 3.540 3.501 3.566 0.166 19 0 "[ . 1 . 2]" 1
65 1 7 ARG HA 1 9 LYS H . . 4.000 4.985 4.942 4.993 0.993 13 20 [************+******-] 1
66 1 7 ARG QB 1 8 VAL H . . 3.000 2.834 2.284 3.008 0.008 10 0 "[ . 1 . 2]" 1
67 1 7 ARG QD 1 8 VAL H . . 4.000 4.063 3.887 4.331 0.331 20 0 "[ . 1 . 2]" 1
68 1 7 ARG QG 1 8 VAL H . . 3.400 2.730 2.374 3.534 0.134 12 0 "[ . 1 . 2]" 1
69 1 8 VAL H 1 8 VAL HB . . 3.000 2.613 2.536 2.727 . 0 0 "[ . 1 . 2]" 1
70 1 8 VAL H 1 8 VAL MG1 . . 3.600 3.762 3.755 3.767 0.167 17 0 "[ . 1 . 2]" 1
71 1 8 VAL H 1 8 VAL MG2 . . 3.600 2.138 2.039 2.236 . 0 0 "[ . 1 . 2]" 1
72 1 8 VAL H 1 9 LYS H . . 2.800 3.076 3.034 3.128 0.328 12 0 "[ . 1 . 2]" 1
73 1 8 VAL HA 1 9 LYS H . . 3.400 3.569 3.568 3.570 0.170 19 0 "[ . 1 . 2]" 1
74 1 8 VAL HB 1 9 LYS H . . 3.000 2.084 2.037 2.116 . 0 0 "[ . 1 . 2]" 1
75 1 8 VAL MG1 1 9 LYS H . . 3.800 2.953 2.830 3.099 . 0 0 "[ . 1 . 2]" 1
76 1 8 VAL MG2 1 9 LYS H . . 3.800 3.633 3.548 3.696 . 0 0 "[ . 1 . 2]" 1
77 1 9 LYS H 1 9 LYS QB . . 3.000 2.469 2.118 3.026 0.026 5 0 "[ . 1 . 2]" 1
78 1 9 LYS H 1 9 LYS QD . . 3.800 2.877 1.948 3.813 0.013 5 0 "[ . 1 . 2]" 1
79 1 9 LYS H 1 9 LYS QG . . 3.600 2.620 1.969 3.429 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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