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 |
|
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385362 |
1kzv   |
5283 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kzv
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 252
_Distance_constraint_stats_list.Viol_total 129.250
_Distance_constraint_stats_list.Viol_max 0.084
_Distance_constraint_stats_list.Viol_rms 0.0124
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0256
_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 3 PRO 0.110 0.058 12 0 "[ . 1 . 2]"
1 4 ARG 0.875 0.084 18 0 "[ . 1 . 2]"
1 5 ILE 1.429 0.060 5 0 "[ . 1 . 2]"
1 6 TRP 0.878 0.060 5 0 "[ . 1 . 2]"
1 7 LEU 1.331 0.084 18 0 "[ . 1 . 2]"
1 8 HIS 1.855 0.057 7 0 "[ . 1 . 2]"
1 9 ASN 0.739 0.053 4 0 "[ . 1 . 2]"
1 10 LEU 0.095 0.026 3 0 "[ . 1 . 2]"
1 11 GLY 0.316 0.039 2 0 "[ . 1 . 2]"
1 12 GLN 0.855 0.044 2 0 "[ . 1 . 2]"
1 13 HIS 0.422 0.027 10 0 "[ . 1 . 2]"
1 14 ILE 1.082 0.055 3 0 "[ . 1 . 2]"
1 15 TYR 1.942 0.055 3 0 "[ . 1 . 2]"
1 16 GLU 0.798 0.038 14 0 "[ . 1 . 2]"
1 17 THR 0.142 0.024 1 0 "[ . 1 . 2]"
1 18 TYR 0.035 0.012 9 0 "[ . 1 . 2]"
1 19 GLY 0.021 0.021 10 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 PRO HA 1 4 ARG H 0.000 . 3.500 3.052 2.242 3.484 . 0 0 "[ . 1 . 2]" 1
2 1 3 PRO HA 1 6 TRP H 0.000 . 5.000 4.207 3.709 5.058 0.058 12 0 "[ . 1 . 2]" 1
3 1 3 PRO HB3 1 4 ARG H 0.000 . 5.000 4.164 3.639 4.483 . 0 0 "[ . 1 . 2]" 1
4 1 3 PRO QG 1 4 ARG H 0.000 . 5.000 3.432 2.730 4.587 . 0 0 "[ . 1 . 2]" 1
5 1 4 ARG H 1 4 ARG HG2 0.000 . 5.000 4.566 4.548 4.577 . 0 0 "[ . 1 . 2]" 1
6 1 4 ARG H 1 4 ARG HG3 0.000 . 5.000 4.371 4.316 4.421 . 0 0 "[ . 1 . 2]" 1
7 1 4 ARG H 1 5 ILE H 0.000 . 2.700 2.665 2.616 2.712 0.012 2 0 "[ . 1 . 2]" 1
8 1 4 ARG HA 1 5 ILE H 0.000 . 5.000 3.524 3.464 3.547 . 0 0 "[ . 1 . 2]" 1
9 1 4 ARG HA 1 7 LEU H 0.000 . 5.000 3.142 3.080 3.275 . 0 0 "[ . 1 . 2]" 1
10 1 4 ARG HA 1 7 LEU QB 0.000 . 5.000 3.334 2.970 3.668 . 0 0 "[ . 1 . 2]" 1
11 1 4 ARG QB 1 4 ARG HE 0.000 . 5.000 4.136 2.678 4.540 . 0 0 "[ . 1 . 2]" 1
12 1 4 ARG QB 1 5 ILE H 0.000 . 5.000 2.770 2.667 2.999 . 0 0 "[ . 1 . 2]" 1
13 1 4 ARG QD 1 7 LEU H 0.000 . 2.700 2.743 2.710 2.784 0.084 18 0 "[ . 1 . 2]" 1
14 1 5 ILE H 1 6 TRP H 0.000 . 2.700 2.738 2.719 2.760 0.060 5 0 "[ . 1 . 2]" 1
15 1 5 ILE H 1 7 LEU H 0.000 . 5.000 4.378 4.241 4.470 . 0 0 "[ . 1 . 2]" 1
16 1 5 ILE HA 1 6 TRP H 0.000 . 5.000 3.479 3.467 3.499 . 0 0 "[ . 1 . 2]" 1
17 1 5 ILE HA 1 8 HIS H 0.000 . 5.000 3.340 3.198 3.413 . 0 0 "[ . 1 . 2]" 1
18 1 5 ILE HA 1 8 HIS QB 0.000 . 2.700 2.720 2.492 2.757 0.057 7 0 "[ . 1 . 2]" 1
19 1 5 ILE MG 1 6 TRP H 0.000 . 5.000 3.492 1.925 3.850 . 0 0 "[ . 1 . 2]" 1
20 1 6 TRP H 1 7 LEU H 0.000 . 2.700 2.571 2.496 2.675 . 0 0 "[ . 1 . 2]" 1
21 1 7 LEU HA 1 8 HIS H 0.000 . 3.500 3.520 3.510 3.533 0.033 4 0 "[ . 1 . 2]" 1
22 1 7 LEU QB 1 8 HIS H 0.000 . 2.700 2.669 2.582 2.724 0.024 5 0 "[ . 1 . 2]" 1
23 1 8 HIS H 1 9 ASN H 0.000 . 2.700 2.641 2.516 2.697 . 0 0 "[ . 1 . 2]" 1
24 1 8 HIS HA 1 8 HIS HD1 0.000 . 5.000 2.992 2.531 4.221 . 0 0 "[ . 1 . 2]" 1
25 1 8 HIS HA 1 9 ASN H 0.000 . 3.500 3.535 3.512 3.553 0.053 4 0 "[ . 1 . 2]" 1
26 1 8 HIS HA 1 11 GLY H 0.000 . 5.000 3.424 3.244 3.598 . 0 0 "[ . 1 . 2]" 1
27 1 8 HIS QB 1 9 ASN H 0.000 . 2.700 2.602 2.455 2.716 0.016 14 0 "[ . 1 . 2]" 1
28 1 9 ASN H 1 10 LEU H 0.000 . 3.500 2.690 2.617 2.803 . 0 0 "[ . 1 . 2]" 1
29 1 9 ASN QB 1 10 LEU H 0.000 . 2.700 2.595 2.451 2.659 . 0 0 "[ . 1 . 2]" 1
30 1 10 LEU HA 1 13 HIS H 0.000 . 3.500 3.425 3.295 3.526 0.026 3 0 "[ . 1 . 2]" 1
31 1 11 GLY H 1 12 GLN H 0.000 . 3.500 2.711 2.635 2.804 . 0 0 "[ . 1 . 2]" 1
32 1 11 GLY HA2 1 12 GLN H 0.000 . 3.500 3.508 3.448 3.539 0.039 2 0 "[ . 1 . 2]" 1
33 1 11 GLY HA2 1 14 ILE H 0.000 . 3.500 3.418 3.265 3.512 0.012 5 0 "[ . 1 . 2]" 1
34 1 12 GLN H 1 13 HIS H 0.000 . 2.700 2.690 2.625 2.723 0.023 3 0 "[ . 1 . 2]" 1
35 1 12 GLN HA 1 15 TYR H 0.000 . 3.500 3.320 3.198 3.423 . 0 0 "[ . 1 . 2]" 1
36 1 12 GLN HA 1 15 TYR QB 0.000 . 2.700 2.723 2.699 2.744 0.044 2 0 "[ . 1 . 2]" 1
37 1 12 GLN HA 1 15 TYR QD 0.000 . 5.000 3.756 1.869 4.675 . 0 0 "[ . 1 . 2]" 1
38 1 13 HIS H 1 14 ILE H 0.000 . 2.700 2.709 2.671 2.727 0.027 10 0 "[ . 1 . 2]" 1
39 1 13 HIS HA 1 16 GLU H 0.000 . 5.000 3.497 3.234 3.708 . 0 0 "[ . 1 . 2]" 1
40 1 14 ILE H 1 15 TYR H 0.000 . 5.000 2.633 2.568 2.697 . 0 0 "[ . 1 . 2]" 1
41 1 14 ILE HA 1 15 TYR H 0.000 . 3.500 3.522 3.453 3.555 0.055 3 0 "[ . 1 . 2]" 1
42 1 14 ILE MG 1 15 TYR H 0.000 . 3.500 3.209 1.957 3.529 0.029 10 0 "[ . 1 . 2]" 1
43 1 15 TYR H 1 15 TYR QD 0.000 . 5.000 3.517 2.181 4.133 . 0 0 "[ . 1 . 2]" 1
44 1 15 TYR H 1 16 GLU H 0.000 . 2.700 2.630 2.535 2.708 0.008 10 0 "[ . 1 . 2]" 1
45 1 15 TYR HA 1 16 GLU H 0.000 . 3.500 3.525 3.513 3.538 0.038 14 0 "[ . 1 . 2]" 1
46 1 15 TYR QB 1 16 GLU H 0.000 . 2.700 2.672 2.596 2.733 0.033 17 0 "[ . 1 . 2]" 1
47 1 15 TYR QD 1 16 GLU H 0.000 . 5.000 3.827 3.552 4.346 . 0 0 "[ . 1 . 2]" 1
48 1 16 GLU H 1 17 THR H 0.000 . 2.700 2.573 2.474 2.686 . 0 0 "[ . 1 . 2]" 1
49 1 16 GLU H 1 18 TYR H 0.000 . 5.000 4.414 4.265 4.660 . 0 0 "[ . 1 . 2]" 1
50 1 16 GLU HA 1 17 THR H 0.000 . 3.500 3.483 3.405 3.524 0.024 1 0 "[ . 1 . 2]" 1
51 1 16 GLU HA 1 18 TYR QD 0.000 . 5.000 4.701 2.456 5.008 0.008 13 0 "[ . 1 . 2]" 1
52 1 16 GLU HA 1 19 GLY H 0.000 . 3.500 3.328 3.132 3.521 0.021 10 0 "[ . 1 . 2]" 1
53 1 17 THR H 1 18 TYR H 0.000 . 2.700 2.667 2.583 2.712 0.012 9 0 "[ . 1 . 2]" 1
54 1 17 THR HA 1 18 TYR H 0.000 . 5.000 3.554 3.503 3.585 . 0 0 "[ . 1 . 2]" 1
55 1 17 THR HB 1 18 TYR H 0.000 . 5.000 2.771 2.431 3.864 . 0 0 "[ . 1 . 2]" 1
56 1 17 THR MG 1 18 TYR H 0.000 . 5.000 3.619 3.406 3.828 . 0 0 "[ . 1 . 2]" 1
57 1 18 TYR H 1 18 TYR QD 0.000 . 5.000 2.143 1.971 2.347 . 0 0 "[ . 1 . 2]" 1
58 1 18 TYR H 1 18 TYR QE 0.000 . 5.000 4.105 3.933 4.455 . 0 0 "[ . 1 . 2]" 1
59 1 18 TYR H 1 19 GLY H 0.000 . 2.700 2.554 2.322 2.669 . 0 0 "[ . 1 . 2]" 1
60 1 18 TYR HB2 1 19 GLY H 0.000 . 5.000 3.267 2.707 4.330 . 0 0 "[ . 1 . 2]" 1
61 1 18 TYR HB3 1 19 GLY H 0.000 . 5.000 3.820 3.747 4.010 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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