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 |
|
|
388484 |
1n6t   |
5611 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1n6t
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 71
_Distance_constraint_stats_list.Viol_count 69
_Distance_constraint_stats_list.Viol_total 47.228
_Distance_constraint_stats_list.Viol_max 0.389
_Distance_constraint_stats_list.Viol_rms 0.0185
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0342
_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 HIS 1.160 0.389 20 0 "[ . 1 . 2]"
1 2 LYS 1.227 0.389 20 0 "[ . 1 . 2]"
1 3 THR 0.975 0.050 16 0 "[ . 1 . 2]"
1 4 ASP 0.914 0.050 16 0 "[ . 1 . 2]"
1 5 SER 0.162 0.064 17 0 "[ . 1 . 2]"
1 6 PHE 0.111 0.064 17 0 "[ . 1 . 2]"
1 7 VAL 0.057 0.013 6 0 "[ . 1 . 2]"
1 8 GLY 0.024 0.010 6 0 "[ . 1 . 2]"
1 9 LEU 0.004 0.002 18 0 "[ . 1 . 2]"
1 10 MET 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 HIS HA 1 2 LYS H . . 3.200 2.888 2.534 3.589 0.389 20 0 "[ . 1 . 2]" 1
2 1 1 HIS QB 1 2 LYS H . . 3.000 2.218 1.921 2.863 . 0 0 "[ . 1 . 2]" 1
3 1 1 HIS QB 1 3 THR H . . 5.000 2.678 2.097 4.538 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QB . . 3.000 2.165 2.016 2.520 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 2 LYS QD . . 5.000 3.942 1.834 4.495 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS H 1 2 LYS QG . . 4.500 3.525 2.646 3.978 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS H 1 3 THR H . . 3.000 2.476 2.197 2.581 . 0 0 "[ . 1 . 2]" 1
8 1 2 LYS HA 1 3 THR H . . 3.500 3.400 3.207 3.536 0.036 20 0 "[ . 1 . 2]" 1
9 1 2 LYS HA 1 4 ASP H . . 4.000 3.863 3.591 3.995 . 0 0 "[ . 1 . 2]" 1
10 1 2 LYS QB 1 3 THR H . . 4.000 3.371 3.104 3.675 . 0 0 "[ . 1 . 2]" 1
11 1 3 THR H 1 3 THR MG . . 4.500 3.695 3.648 3.738 . 0 0 "[ . 1 . 2]" 1
12 1 3 THR H 1 4 ASP H . . 3.500 2.443 2.233 2.527 . 0 0 "[ . 1 . 2]" 1
13 1 3 THR H 1 5 SER H . . 4.000 3.794 3.550 4.000 . 12 0 "[ . 1 . 2]" 1
14 1 3 THR HA 1 4 ASP H . . 3.500 3.536 3.534 3.550 0.050 16 0 "[ . 1 . 2]" 1
15 1 3 THR HA 1 5 SER H . . 4.000 3.949 3.872 4.006 0.006 17 0 "[ . 1 . 2]" 1
16 1 3 THR HA 1 6 PHE H . . 4.500 3.590 3.091 3.939 . 0 0 "[ . 1 . 2]" 1
17 1 3 THR HB 1 4 ASP H . . 3.000 3.009 3.008 3.013 0.013 16 0 "[ . 1 . 2]" 1
18 1 4 ASP H 1 4 ASP HA . . 3.000 2.833 2.769 2.853 . 0 0 "[ . 1 . 2]" 1
19 1 4 ASP H 1 4 ASP QB . . 3.500 2.168 2.028 2.526 . 0 0 "[ . 1 . 2]" 1
20 1 4 ASP H 1 5 SER H . . 3.000 2.360 2.285 2.580 . 0 0 "[ . 1 . 2]" 1
21 1 4 ASP H 1 6 PHE H . . 4.000 3.947 3.861 4.012 0.012 17 0 "[ . 1 . 2]" 1
22 1 4 ASP HA 1 5 SER H . . 4.500 3.517 3.481 3.583 . 0 0 "[ . 1 . 2]" 1
23 1 4 ASP HA 1 7 VAL H . . 4.500 3.849 3.435 4.495 . 0 0 "[ . 1 . 2]" 1
24 1 4 ASP QB 1 5 SER H . . 3.500 2.961 2.737 3.092 . 0 0 "[ . 1 . 2]" 1
25 1 5 SER H 1 5 SER HB2 . . 3.500 2.220 2.044 3.555 0.055 17 0 "[ . 1 . 2]" 1
26 1 5 SER H 1 5 SER HB3 . . 3.500 3.086 2.473 3.463 . 0 0 "[ . 1 . 2]" 1
27 1 5 SER H 1 6 PHE H . . 3.000 2.537 2.451 2.606 . 0 0 "[ . 1 . 2]" 1
28 1 5 SER H 1 7 VAL H . . 4.500 4.224 4.042 4.503 0.003 6 0 "[ . 1 . 2]" 1
29 1 5 SER HA 1 6 PHE H . . 3.500 3.456 3.349 3.564 0.064 17 0 "[ . 1 . 2]" 1
30 1 5 SER HA 1 7 VAL H . . 4.000 3.509 3.143 3.747 . 0 0 "[ . 1 . 2]" 1
31 1 5 SER HA 1 8 GLY H . . 5.000 3.794 3.292 4.246 . 0 0 "[ . 1 . 2]" 1
32 1 5 SER HB2 1 6 PHE H . . 4.000 3.715 3.233 4.018 0.018 17 0 "[ . 1 . 2]" 1
33 1 5 SER HB3 1 6 PHE H . . 4.000 3.595 3.158 4.013 0.013 17 0 "[ . 1 . 2]" 1
34 1 5 SER HB3 1 7 VAL H . . 5.500 5.003 4.744 5.447 . 0 0 "[ . 1 . 2]" 1
35 1 5 SER HB3 1 8 GLY H . . 5.500 4.952 4.270 5.500 0.000 17 0 "[ . 1 . 2]" 1
36 1 6 PHE H 1 6 PHE QB . . 3.500 1.956 1.893 2.091 . 0 0 "[ . 1 . 2]" 1
37 1 6 PHE H 1 6 PHE QR . . 5.000 2.936 1.950 3.746 . 0 0 "[ . 1 . 2]" 1
38 1 6 PHE H 1 7 VAL H . . 3.000 2.608 2.482 2.759 . 0 0 "[ . 1 . 2]" 1
39 1 6 PHE H 1 8 GLY H . . 4.500 4.230 4.120 4.471 . 0 0 "[ . 1 . 2]" 1
40 1 6 PHE HA 1 7 VAL H . . 3.500 3.478 3.371 3.501 0.001 17 0 "[ . 1 . 2]" 1
41 1 6 PHE HA 1 8 GLY H . . 4.000 3.489 3.330 3.774 . 0 0 "[ . 1 . 2]" 1
42 1 6 PHE HA 1 9 LEU H . . 5.000 3.661 3.376 3.884 . 0 0 "[ . 1 . 2]" 1
43 1 6 PHE HA 1 9 LEU QB . . 4.500 3.607 3.107 4.053 . 0 0 "[ . 1 . 2]" 1
44 1 6 PHE QB 1 7 VAL H . . 4.000 3.136 2.964 3.628 . 0 0 "[ . 1 . 2]" 1
45 1 6 PHE QB 1 9 LEU H . . 5.500 4.536 4.085 4.947 . 0 0 "[ . 1 . 2]" 1
46 1 7 VAL H 1 7 VAL HA . . 3.000 2.800 2.765 2.853 . 0 0 "[ . 1 . 2]" 1
47 1 7 VAL H 1 7 VAL HB . . 3.500 2.521 2.088 3.513 0.013 6 0 "[ . 1 . 2]" 1
48 1 7 VAL H 1 7 VAL MG2 . . 4.000 2.190 1.899 3.555 . 0 0 "[ . 1 . 2]" 1
49 1 7 VAL H 1 8 GLY H . . 3.000 2.598 2.427 2.691 . 0 0 "[ . 1 . 2]" 1
50 1 7 VAL HA 1 8 GLY H . . 3.500 3.494 3.470 3.510 0.010 6 0 "[ . 1 . 2]" 1
51 1 7 VAL HA 1 9 LEU H . . 4.000 3.466 3.332 3.634 . 0 0 "[ . 1 . 2]" 1
52 1 7 VAL HA 1 10 MET H . . 5.000 3.556 3.051 3.887 . 0 0 "[ . 1 . 2]" 1
53 1 7 VAL HA 1 10 MET QB . . 4.500 3.364 2.573 3.765 . 0 0 "[ . 1 . 2]" 1
54 1 7 VAL HB 1 8 GLY H . . 4.000 3.333 3.136 4.002 0.002 6 0 "[ . 1 . 2]" 1
55 1 8 GLY H 1 8 GLY HA2 . . 3.000 2.815 2.776 2.854 . 0 0 "[ . 1 . 2]" 1
56 1 8 GLY H 1 9 LEU H . . 3.000 2.642 2.538 2.745 . 0 0 "[ . 1 . 2]" 1
57 1 8 GLY HA2 1 9 LEU H . . 3.500 3.493 3.471 3.502 0.002 18 0 "[ . 1 . 2]" 1
58 1 8 GLY HA2 1 10 MET H . . 4.000 3.616 3.299 3.953 . 0 0 "[ . 1 . 2]" 1
59 1 9 LEU H 1 9 LEU HA . . 3.000 2.845 2.813 2.888 . 0 0 "[ . 1 . 2]" 1
60 1 9 LEU H 1 9 LEU QB . . 3.500 2.117 2.027 2.337 . 0 0 "[ . 1 . 2]" 1
61 1 9 LEU H 1 9 LEU QD . . 5.000 3.344 2.126 3.715 . 0 0 "[ . 1 . 2]" 1
62 1 9 LEU H 1 9 LEU HG . . 4.500 4.096 2.379 4.442 . 0 0 "[ . 1 . 2]" 1
63 1 9 LEU H 1 10 MET H . . 3.000 2.486 2.280 2.576 . 0 0 "[ . 1 . 2]" 1
64 1 9 LEU HA 1 9 LEU HG . . 4.500 2.642 2.071 3.630 . 0 0 "[ . 1 . 2]" 1
65 1 9 LEU HA 1 10 MET H . . 3.500 3.458 3.221 3.498 . 0 0 "[ . 1 . 2]" 1
66 1 9 LEU QB 1 10 MET H . . 4.000 3.188 3.089 3.612 . 0 0 "[ . 1 . 2]" 1
67 1 10 MET H 1 10 MET HA . . 3.000 2.835 2.807 2.878 . 0 0 "[ . 1 . 2]" 1
68 1 10 MET H 1 10 MET HB2 . . 4.000 2.298 1.994 3.522 . 0 0 "[ . 1 . 2]" 1
69 1 10 MET H 1 10 MET QB . . 3.500 2.102 1.975 2.317 . 0 0 "[ . 1 . 2]" 1
70 1 10 MET H 1 10 MET HG2 . . 5.000 4.174 3.233 4.573 . 0 0 "[ . 1 . 2]" 1
71 1 10 MET H 1 10 MET QG . . 4.500 3.550 2.315 3.988 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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