NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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401383 |
1vm4   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vm4
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 103
_Distance_constraint_stats_list.Viol_count 79
_Distance_constraint_stats_list.Viol_total 35.755
_Distance_constraint_stats_list.Viol_max 0.448
_Distance_constraint_stats_list.Viol_rms 0.0582
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0139
_Distance_constraint_stats_list.Viol_average_violations_only 0.0905
_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 LEU 0.573 0.060 1 0 "[ .]"
1 3 PHE 0.263 0.060 1 0 "[ .]"
1 4 ASP 0.171 0.035 4 0 "[ .]"
1 5 ILE 0.763 0.064 3 0 "[ .]"
1 6 VAL 0.158 0.037 2 0 "[ .]"
1 7 LYS 0.262 0.037 2 0 "[ .]"
1 8 LYS 0.008 0.008 5 0 "[ .]"
1 9 LEU 2.066 0.367 3 0 "[ .]"
1 10 VAL 1.748 0.326 4 0 "[ .]"
1 11 SER 1.746 0.326 4 0 "[ .]"
1 12 ASP 0.442 0.064 2 0 "[ .]"
1 13 PHE 2.051 0.448 2 0 "[ .]"
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 LEU H 2.500 . 2.900 2.543 2.372 2.899 . 0 0 "[ .]" 1
2 1 1 GLY HA3 1 2 LEU H 2.500 . 2.900 2.643 2.311 2.820 . 0 0 "[ .]" 1
3 1 2 LEU H 1 2 LEU QB 2.500 . 2.900 2.235 2.223 2.248 . 0 0 "[ .]" 1
4 1 2 LEU H 1 2 LEU QD 4.000 . 6.500 3.602 3.507 3.670 . 0 0 "[ .]" 1
5 1 2 LEU H 1 3 PHE H 2.500 . 2.900 2.500 2.451 2.530 . 0 0 "[ .]" 1
6 1 2 LEU HA 1 3 PHE H 3.000 . 3.500 3.553 3.542 3.560 0.060 1 0 "[ .]" 1
7 1 2 LEU HA 1 5 ILE H 3.000 . 3.500 3.536 3.525 3.552 0.052 5 0 "[ .]" 1
8 1 2 LEU HA 1 5 ILE HB 3.000 . 3.500 3.526 3.515 3.533 0.033 3 0 "[ .]" 1
9 1 2 LEU QB 1 3 PHE H 3.000 . 3.500 2.492 2.397 2.630 . 0 0 "[ .]" 1
10 1 2 LEU QD 1 3 PHE QD 4.000 . 6.500 2.898 2.388 3.103 . 0 0 "[ .]" 1
11 1 2 LEU QD 1 3 PHE QE 4.000 . 6.500 3.722 3.353 3.967 . 0 0 "[ .]" 1
12 1 3 PHE H 1 3 PHE QB 2.500 . 2.900 2.083 2.069 2.098 . 0 0 "[ .]" 1
13 1 3 PHE H 1 4 ASP H 2.500 . 2.900 2.666 2.594 2.721 . 0 0 "[ .]" 1
14 1 3 PHE HA 1 3 PHE QD 2.500 . 3.200 2.808 2.730 2.916 . 0 0 "[ .]" 1
15 1 3 PHE HA 1 4 ASP H 3.000 . 3.500 3.462 3.451 3.475 . 0 0 "[ .]" 1
16 1 3 PHE HA 1 5 ILE H 4.000 . 6.000 3.985 3.959 4.017 . 0 0 "[ .]" 1
17 1 3 PHE HA 1 6 VAL H 3.000 . 3.500 2.845 2.773 2.896 . 0 0 "[ .]" 1
18 1 3 PHE HA 1 6 VAL HB 3.000 . 3.500 2.354 2.297 2.422 . 0 0 "[ .]" 1
19 1 3 PHE HA 1 6 VAL QG 3.000 . 4.800 2.181 2.061 2.326 . 0 0 "[ .]" 1
20 1 3 PHE HA 1 7 LYS H 4.000 . 5.000 3.952 3.731 4.078 . 0 0 "[ .]" 1
21 1 3 PHE QB 1 4 ASP H 3.000 . 3.500 3.040 3.003 3.067 . 0 0 "[ .]" 1
22 1 3 PHE QD 1 6 VAL HB 4.000 . 6.000 2.532 2.323 3.106 . 0 0 "[ .]" 1
23 1 3 PHE QD 1 6 VAL QG 3.000 . 4.800 2.891 2.772 3.227 . 0 0 "[ .]" 1
24 1 3 PHE QD 1 7 LYS QD 4.000 . 6.000 3.020 2.175 4.027 . 0 0 "[ .]" 1
25 1 3 PHE QD 1 7 LYS QE 4.000 . 6.500 3.138 2.280 4.755 . 0 0 "[ .]" 1
26 1 3 PHE QD 1 7 LYS QG 4.000 . 6.500 3.331 2.609 4.221 . 0 0 "[ .]" 1
27 1 3 PHE QE 1 6 VAL QG 3.000 . 4.800 2.774 2.549 3.254 . 0 0 "[ .]" 1
28 1 4 ASP H 1 4 ASP QB 3.000 . 3.500 2.418 2.362 2.470 . 0 0 "[ .]" 1
29 1 4 ASP H 1 5 ILE H 2.500 . 2.900 2.687 2.651 2.726 . 0 0 "[ .]" 1
30 1 4 ASP HA 1 5 ILE H 3.000 . 3.500 3.532 3.528 3.535 0.035 4 0 "[ .]" 1
31 1 4 ASP HA 1 7 LYS H 3.000 . 3.500 3.459 3.371 3.510 0.010 5 0 "[ .]" 1
32 1 4 ASP HA 1 7 LYS QB 3.000 . 3.500 2.727 2.677 2.782 . 0 0 "[ .]" 1
33 1 4 ASP QB 1 5 ILE H 4.000 . 5.000 2.572 2.541 2.607 . 0 0 "[ .]" 1
34 1 5 ILE H 1 5 ILE HB 2.500 . 2.900 2.221 2.215 2.228 . 0 0 "[ .]" 1
35 1 5 ILE H 1 5 ILE MD 3.000 . 4.000 1.744 1.736 1.754 0.064 3 0 "[ .]" 1
36 1 5 ILE H 1 5 ILE QG 3.000 . 3.500 3.273 3.265 3.284 . 0 0 "[ .]" 1
37 1 5 ILE H 1 5 ILE MG 3.000 . 4.000 3.629 3.627 3.632 . 0 0 "[ .]" 1
38 1 5 ILE H 1 6 VAL H 2.500 . 2.900 2.452 2.419 2.475 . 0 0 "[ .]" 1
39 1 5 ILE HA 1 5 ILE MD 3.000 . 3.800 2.630 2.610 2.646 . 0 0 "[ .]" 1
40 1 5 ILE HA 1 5 ILE MG 2.500 . 3.200 2.451 2.445 2.458 . 0 0 "[ .]" 1
41 1 5 ILE HA 1 8 LYS H 3.000 . 3.500 3.428 3.310 3.508 0.008 5 0 "[ .]" 1
42 1 5 ILE HA 1 8 LYS QB 3.000 . 3.500 2.671 2.445 2.883 . 0 0 "[ .]" 1
43 1 5 ILE HB 1 6 VAL H 2.500 . 2.900 2.842 2.799 2.904 0.004 1 0 "[ .]" 1
44 1 6 VAL H 1 6 VAL HB 2.500 . 2.900 2.506 2.431 2.607 . 0 0 "[ .]" 1
45 1 6 VAL H 1 6 VAL QG 2.500 . 3.400 2.049 1.904 2.152 . 0 0 "[ .]" 1
46 1 6 VAL H 1 7 LYS H 2.500 . 2.900 2.508 2.441 2.569 . 0 0 "[ .]" 1
47 1 6 VAL HA 1 6 VAL QG 2.500 . 3.200 2.096 2.088 2.107 . 0 0 "[ .]" 1
48 1 6 VAL HA 1 7 LYS H 3.000 . 3.500 3.526 3.516 3.537 0.037 2 0 "[ .]" 1
49 1 6 VAL HA 1 8 LYS H 4.000 . 5.000 4.309 4.147 4.502 . 0 0 "[ .]" 1
50 1 6 VAL HA 1 9 LEU H 3.000 . 3.500 3.454 3.270 3.518 0.018 1 0 "[ .]" 1
51 1 6 VAL HA 1 9 LEU QB 3.000 . 3.500 2.588 2.406 2.701 . 0 0 "[ .]" 1
52 1 6 VAL HA 1 9 LEU QD 3.000 . 5.000 3.297 3.185 3.401 . 0 0 "[ .]" 1
53 1 6 VAL HA 1 10 VAL H 4.000 . 6.000 3.982 3.674 4.138 . 0 0 "[ .]" 1
54 1 6 VAL HB 1 7 LYS H 3.000 . 3.500 2.620 2.546 2.670 . 0 0 "[ .]" 1
55 1 6 VAL QG 1 7 LYS H 2.500 . 4.400 3.235 3.154 3.286 . 0 0 "[ .]" 1
56 1 7 LYS H 1 7 LYS QB 2.500 . 2.900 2.203 2.120 2.290 . 0 0 "[ .]" 1
57 1 7 LYS H 1 7 LYS QG 4.000 . 5.000 3.026 2.480 3.638 . 0 0 "[ .]" 1
58 1 7 LYS H 1 8 LYS H 2.500 . 2.900 2.525 2.438 2.571 . 0 0 "[ .]" 1
59 1 7 LYS HA 1 7 LYS QG 2.500 . 2.900 2.283 2.238 2.325 . 0 0 "[ .]" 1
60 1 7 LYS HA 1 10 VAL H 3.000 . 3.500 3.524 3.519 3.528 0.028 3 0 "[ .]" 1
61 1 7 LYS HA 1 10 VAL HB 3.000 . 3.500 3.246 3.032 3.324 . 0 0 "[ .]" 1
62 1 7 LYS HA 1 10 VAL QG 3.000 . 4.500 2.496 2.439 2.582 . 0 0 "[ .]" 1
63 1 7 LYS HA 1 11 SER H 4.000 . 5.000 3.694 3.624 3.819 . 0 0 "[ .]" 1
64 1 7 LYS QB 1 8 LYS H 3.000 . 3.500 2.768 2.672 2.854 . 0 0 "[ .]" 1
65 1 8 LYS H 1 8 LYS QB 2.500 . 2.900 2.268 2.243 2.293 . 0 0 "[ .]" 1
66 1 8 LYS H 1 9 LEU H 2.500 . 2.900 2.470 2.381 2.549 . 0 0 "[ .]" 1
67 1 8 LYS HA 1 8 LYS QG 3.000 . 3.300 2.340 2.259 2.486 . 0 0 "[ .]" 1
68 1 8 LYS HA 1 9 LEU H 3.000 . 3.500 3.447 3.440 3.466 . 0 0 "[ .]" 1
69 1 9 LEU H 1 9 LEU QB 2.500 . 2.900 2.195 2.170 2.208 . 0 0 "[ .]" 1
70 1 9 LEU H 1 9 LEU HG 3.000 . 3.900 4.228 4.206 4.267 0.367 3 0 "[ .]" 1
71 1 9 LEU H 1 10 VAL H 2.500 . 2.900 2.528 2.456 2.581 . 0 0 "[ .]" 1
72 1 9 LEU HA 1 9 LEU HG 2.500 . 2.800 2.795 2.501 2.885 0.085 1 0 "[ .]" 1
73 1 9 LEU HA 1 10 VAL H 4.000 . 5.000 3.573 3.565 3.577 . 0 0 "[ .]" 1
74 1 9 LEU HA 1 11 SER H 4.000 . 6.000 4.758 4.713 4.810 . 0 0 "[ .]" 1
75 1 9 LEU HA 1 12 ASP H 3.000 . 3.500 3.512 3.461 3.532 0.032 1 0 "[ .]" 1
76 1 9 LEU HA 1 12 ASP QB 3.000 . 3.500 2.732 2.690 2.795 . 0 0 "[ .]" 1
77 1 9 LEU HA 1 13 PHE QD 4.000 . 6.500 4.575 4.298 5.138 . 0 0 "[ .]" 1
78 1 9 LEU QB 1 10 VAL H 2.500 . 2.900 2.235 2.209 2.289 . 0 0 "[ .]" 1
79 1 9 LEU QD 1 10 VAL H 3.000 . 5.500 3.168 2.289 3.508 . 0 0 "[ .]" 1
80 1 9 LEU QD 1 13 PHE QD 3.000 . 5.800 3.119 2.779 3.592 . 0 0 "[ .]" 1
81 1 9 LEU QD 1 13 PHE QE 3.000 . 5.800 2.101 2.035 2.218 . 0 0 "[ .]" 1
82 1 9 LEU HG 1 10 VAL H 3.000 . 3.500 3.287 3.122 3.523 0.023 3 0 "[ .]" 1
83 1 10 VAL H 1 10 VAL HB 2.500 . 2.900 2.172 2.166 2.177 . 0 0 "[ .]" 1
84 1 10 VAL H 1 10 VAL QG 3.000 . 4.000 2.759 2.739 2.781 . 0 0 "[ .]" 1
85 1 10 VAL H 1 11 SER H 2.500 . 2.900 2.884 2.866 2.903 0.003 5 0 "[ .]" 1
86 1 10 VAL HA 1 10 VAL QG 2.500 . 3.200 2.150 2.141 2.155 . 0 0 "[ .]" 1
87 1 10 VAL HA 1 11 SER H 3.000 . 3.500 3.498 3.495 3.501 0.001 1 0 "[ .]" 1
88 1 10 VAL HA 1 12 ASP H 4.000 . 6.000 4.232 4.107 4.363 . 0 0 "[ .]" 1
89 1 10 VAL HA 1 13 PHE H 4.000 . 5.000 3.588 3.378 3.756 . 0 0 "[ .]" 1
90 1 10 VAL HA 1 13 PHE QD 4.000 . 6.500 4.855 4.369 5.557 . 0 0 "[ .]" 1
91 1 10 VAL HB 1 11 SER H 2.500 . 2.900 3.220 3.212 3.226 0.326 4 0 "[ .]" 1
92 1 10 VAL QG 1 11 SER HA 3.000 . 3.800 2.529 2.521 2.534 . 0 0 "[ .]" 1
93 1 11 SER H 1 11 SER QB 2.500 . 3.400 2.270 2.214 2.418 . 0 0 "[ .]" 1
94 1 11 SER H 1 12 ASP H 2.500 . 2.900 2.849 2.828 2.901 0.001 4 0 "[ .]" 1
95 1 11 SER HA 1 12 ASP H 3.000 . 3.500 3.528 3.515 3.545 0.045 4 0 "[ .]" 1
96 1 11 SER QB 1 12 ASP H 2.500 . 3.400 2.639 2.495 2.744 . 0 0 "[ .]" 1
97 1 12 ASP H 1 12 ASP QB 3.000 . 3.500 2.347 2.288 2.469 . 0 0 "[ .]" 1
98 1 12 ASP H 1 13 PHE H 2.500 . 2.900 2.686 2.626 2.773 . 0 0 "[ .]" 1
99 1 12 ASP HA 1 13 PHE H 3.000 . 3.500 3.540 3.501 3.564 0.064 2 0 "[ .]" 1
100 1 12 ASP QB 1 13 PHE H 4.000 . 5.000 2.451 2.221 2.824 . 0 0 "[ .]" 1
101 1 13 PHE H 1 13 PHE QB 3.000 . 3.500 3.135 3.048 3.262 . 0 0 "[ .]" 1
102 1 13 PHE HA 1 13 PHE QD 2.500 . 3.200 3.570 3.529 3.648 0.448 2 0 "[ .]" 1
103 1 13 PHE QB 1 13 PHE QD 2.500 . 3.200 2.130 2.128 2.132 . 0 0 "[ .]" 1
stop_
save_
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