NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385347 |
1kzt   |
5283 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kzt
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 87
_Distance_constraint_stats_list.Viol_count 178
_Distance_constraint_stats_list.Viol_total 217.986
_Distance_constraint_stats_list.Viol_max 0.410
_Distance_constraint_stats_list.Viol_rms 0.0301
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0612
_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 2 PHE 0.801 0.154 14 0 "[ . 1 . 2]"
1 3 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ARG 0.465 0.145 16 0 "[ . 1 . 2]"
1 5 ILE 3.086 0.154 14 0 "[ . 1 . 2]"
1 6 TRP 1.518 0.103 12 0 "[ . 1 . 2]"
1 7 LEU 0.718 0.111 11 0 "[ . 1 . 2]"
1 8 HIS 1.500 0.102 17 0 "[ . 1 . 2]"
1 9 ASN 0.720 0.133 19 0 "[ . 1 . 2]"
1 10 LEU 1.459 0.111 11 0 "[ . 1 . 2]"
1 11 GLY 0.905 0.060 3 0 "[ . 1 . 2]"
1 12 GLN 0.075 0.024 15 0 "[ . 1 . 2]"
1 13 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ILE 0.047 0.047 6 0 "[ . 1 . 2]"
1 15 TYR 4.833 0.410 16 0 "[ . 1 . 2]"
1 16 GLU 5.000 0.410 16 0 "[ . 1 . 2]"
1 17 THR 0.288 0.062 11 0 "[ . 1 . 2]"
1 18 TYR 0.314 0.062 11 0 "[ . 1 . 2]"
1 19 GLY 0.071 0.035 9 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 2 PHE H 1 2 PHE QD 0.000 . 5.000 3.300 1.913 4.233 . 0 0 "[ . 1 . 2]" 1
2 1 2 PHE H 1 3 PRO HD2 0.000 . 5.000 4.164 2.151 4.885 . 0 0 "[ . 1 . 2]" 1
3 1 2 PHE HA 1 4 ARG H 0.000 . 3.500 3.208 2.956 3.645 0.145 16 0 "[ . 1 . 2]" 1
4 1 2 PHE HA 1 5 ILE H 0.000 . 5.000 4.759 4.420 5.154 0.154 14 0 "[ . 1 . 2]" 1
5 1 2 PHE QD 1 4 ARG QB 0.000 . 5.000 3.714 2.130 5.094 0.094 20 0 "[ . 1 . 2]" 1
6 1 4 ARG H 1 4 ARG QD 0.000 . 5.000 4.168 3.532 4.995 . 0 0 "[ . 1 . 2]" 1
7 1 4 ARG H 1 5 ILE H 0.000 . 3.500 2.755 2.568 3.373 . 0 0 "[ . 1 . 2]" 1
8 1 4 ARG QB 1 5 ILE H 0.000 . 5.000 2.942 2.490 4.055 . 0 0 "[ . 1 . 2]" 1
9 1 5 ILE HA 1 8 HIS H 0.000 . 5.000 4.647 4.404 5.060 0.060 9 0 "[ . 1 . 2]" 1
10 1 5 ILE HA 1 8 HIS HB2 0.000 . 5.000 5.032 4.957 5.102 0.102 17 0 "[ . 1 . 2]" 1
11 1 5 ILE HA 1 8 HIS HB3 0.000 . 5.000 4.878 3.766 5.087 0.087 17 0 "[ . 1 . 2]" 1
12 1 5 ILE MD 1 6 TRP HD1 0.000 . 3.500 2.940 2.137 3.534 0.034 9 0 "[ . 1 . 2]" 1
13 1 5 ILE MD 1 6 TRP HE3 0.000 . 5.000 4.263 3.520 4.792 . 0 0 "[ . 1 . 2]" 1
14 1 5 ILE MD 1 6 TRP HH2 0.000 . 5.000 4.875 3.847 5.103 0.103 12 0 "[ . 1 . 2]" 1
15 1 5 ILE MD 1 9 ASN HD22 0.000 . 5.000 4.836 2.464 5.133 0.133 19 0 "[ . 1 . 2]" 1
16 1 6 TRP HA 1 9 ASN HD22 0.000 . 5.000 2.495 1.824 5.012 0.012 9 0 "[ . 1 . 2]" 1
17 1 6 TRP HE3 1 7 LEU H 0.000 . 5.000 3.183 1.939 4.070 . 0 0 "[ . 1 . 2]" 1
18 1 6 TRP HE3 1 7 LEU QB 0.000 . 5.000 3.948 3.408 5.079 0.079 9 0 "[ . 1 . 2]" 1
19 1 6 TRP HE3 1 7 LEU HG 0.000 . 5.000 4.500 3.447 5.046 0.046 13 0 "[ . 1 . 2]" 1
20 1 6 TRP HH2 1 10 LEU QD 0.000 . 3.500 3.426 2.955 3.587 0.087 19 0 "[ . 1 . 2]" 1
21 1 6 TRP HZ2 1 10 LEU QD 0.000 . 5.000 4.961 4.673 5.054 0.054 10 0 "[ . 1 . 2]" 1
22 1 7 LEU H 1 8 HIS H 0.000 . 3.500 2.795 2.515 3.548 0.048 6 0 "[ . 1 . 2]" 1
23 1 7 LEU HA 1 10 LEU H 0.000 . 5.000 3.284 2.940 3.569 . 0 0 "[ . 1 . 2]" 1
24 1 7 LEU HA 1 10 LEU HB3 0.000 . 5.000 3.415 2.184 5.111 0.111 11 0 "[ . 1 . 2]" 1
25 1 7 LEU HA 1 11 GLY H 0.000 . 5.000 4.858 4.259 5.058 0.058 20 0 "[ . 1 . 2]" 1
26 1 7 LEU QB 1 8 HIS H 0.000 . 3.500 2.723 2.292 3.089 . 0 0 "[ . 1 . 2]" 1
27 1 7 LEU HG 1 8 HIS H 0.000 . 5.000 4.377 3.833 4.898 . 0 0 "[ . 1 . 2]" 1
28 1 8 HIS H 1 9 ASN H 0.000 . 3.500 2.630 2.393 2.861 . 0 0 "[ . 1 . 2]" 1
29 1 8 HIS HA 1 8 HIS HD2 0.000 . 5.000 4.225 3.115 4.573 . 0 0 "[ . 1 . 2]" 1
30 1 8 HIS HA 1 9 ASN H 0.000 . 5.000 3.543 3.431 3.579 . 0 0 "[ . 1 . 2]" 1
31 1 8 HIS HB2 1 9 ASN H 0.000 . 5.000 3.842 3.658 4.101 . 0 0 "[ . 1 . 2]" 1
32 1 8 HIS HB3 1 9 ASN H 0.000 . 5.000 2.610 2.344 3.178 . 0 0 "[ . 1 . 2]" 1
33 1 9 ASN H 1 10 LEU H 0.000 . 3.500 2.428 2.206 2.763 . 0 0 "[ . 1 . 2]" 1
34 1 9 ASN HA 1 10 LEU H 0.000 . 5.000 3.407 3.182 3.572 . 0 0 "[ . 1 . 2]" 1
35 1 9 ASN HA 1 12 GLN H 0.000 . 5.000 3.463 3.252 3.712 . 0 0 "[ . 1 . 2]" 1
36 1 9 ASN HA 1 12 GLN QB 0.000 . 5.000 3.592 2.715 4.089 . 0 0 "[ . 1 . 2]" 1
37 1 9 ASN HB2 1 10 LEU H 0.000 . 5.000 3.491 2.350 4.466 . 0 0 "[ . 1 . 2]" 1
38 1 9 ASN HB3 1 10 LEU H 0.000 . 5.000 4.177 3.662 4.480 . 0 0 "[ . 1 . 2]" 1
39 1 10 LEU H 1 11 GLY H 0.000 . 3.500 2.649 2.464 2.969 . 0 0 "[ . 1 . 2]" 1
40 1 10 LEU HA 1 11 GLY H 0.000 . 3.500 3.533 3.498 3.560 0.060 3 0 "[ . 1 . 2]" 1
41 1 10 LEU HA 1 13 HIS H 0.000 . 5.000 3.442 3.258 3.581 . 0 0 "[ . 1 . 2]" 1
42 1 10 LEU HA 1 13 HIS HB2 0.000 . 5.000 3.426 3.005 3.656 . 0 0 "[ . 1 . 2]" 1
43 1 10 LEU HA 1 13 HIS HB3 0.000 . 5.000 4.094 3.212 4.938 . 0 0 "[ . 1 . 2]" 1
44 1 10 LEU HB2 1 11 GLY H 0.000 . 5.000 3.395 2.491 3.993 . 0 0 "[ . 1 . 2]" 1
45 1 10 LEU HB3 1 11 GLY H 0.000 . 5.000 3.049 2.360 3.970 . 0 0 "[ . 1 . 2]" 1
46 1 11 GLY H 1 12 GLN H 0.000 . 3.500 2.694 2.525 2.836 . 0 0 "[ . 1 . 2]" 1
47 1 11 GLY QA 1 12 GLN H 0.000 . 3.500 2.796 2.719 2.839 . 0 0 "[ . 1 . 2]" 1
48 1 12 GLN H 1 13 HIS H 0.000 . 3.500 2.720 2.542 2.854 . 0 0 "[ . 1 . 2]" 1
49 1 12 GLN HA 1 15 TYR HB2 0.000 . 3.500 3.079 2.513 3.399 . 0 0 "[ . 1 . 2]" 1
50 1 12 GLN HA 1 15 TYR HB3 0.000 . 3.500 3.362 2.789 3.501 0.001 6 0 "[ . 1 . 2]" 1
51 1 12 GLN HA 1 16 GLU H 0.000 . 5.000 4.961 4.793 5.024 0.024 15 0 "[ . 1 . 2]" 1
52 1 12 GLN QB 1 13 HIS H 0.000 . 3.500 2.600 2.466 2.848 . 0 0 "[ . 1 . 2]" 1
53 1 13 HIS H 1 14 ILE H 0.000 . 3.500 2.803 2.717 2.893 . 0 0 "[ . 1 . 2]" 1
54 1 13 HIS HA 1 14 ILE H 0.000 . 5.000 3.569 3.546 3.587 . 0 0 "[ . 1 . 2]" 1
55 1 13 HIS HA 1 16 GLU H 0.000 . 5.000 3.699 3.432 4.292 . 0 0 "[ . 1 . 2]" 1
56 1 13 HIS HA 1 16 GLU HB2 0.000 . 5.000 3.488 3.084 4.698 . 0 0 "[ . 1 . 2]" 1
57 1 13 HIS HB2 1 14 ILE H 0.000 . 5.000 3.491 2.556 3.867 . 0 0 "[ . 1 . 2]" 1
58 1 13 HIS HB3 1 14 ILE H 0.000 . 5.000 2.749 2.299 3.668 . 0 0 "[ . 1 . 2]" 1
59 1 14 ILE QG 1 18 TYR QD 0.000 . 5.000 4.572 3.373 4.724 . 0 0 "[ . 1 . 2]" 1
60 1 14 ILE MG 1 18 TYR HB2 0.000 . 5.000 3.808 3.263 5.047 0.047 6 0 "[ . 1 . 2]" 1
61 1 14 ILE MG 1 18 TYR HB3 0.000 . 5.000 4.729 3.858 4.995 . 0 0 "[ . 1 . 2]" 1
62 1 14 ILE MG 1 18 TYR QD 0.000 . 3.500 2.115 1.768 3.196 . 0 0 "[ . 1 . 2]" 1
63 1 15 TYR H 1 16 GLU H 0.000 . 3.500 2.912 2.729 3.060 . 0 0 "[ . 1 . 2]" 1
64 1 15 TYR HA 1 16 GLU H 0.000 . 5.000 3.577 3.549 3.591 . 0 0 "[ . 1 . 2]" 1
65 1 15 TYR HB2 1 15 TYR QE 0.000 . 5.000 4.458 4.423 4.467 . 0 0 "[ . 1 . 2]" 1
66 1 15 TYR HB2 1 16 GLU H 0.000 . 3.500 3.742 3.607 3.910 0.410 16 0 "[ . 1 . 2]" 1
67 1 15 TYR QD 1 16 GLU H 0.000 . 5.000 3.299 2.600 3.560 . 0 0 "[ . 1 . 2]" 1
68 1 15 TYR QD 1 16 GLU HG2 0.000 . 5.000 3.383 3.088 4.907 . 0 0 "[ . 1 . 2]" 1
69 1 15 TYR QD 1 16 GLU HG3 0.000 . 5.000 3.405 2.933 4.917 . 0 0 "[ . 1 . 2]" 1
70 1 16 GLU H 1 17 THR H 0.000 . 5.000 2.794 2.600 4.673 . 0 0 "[ . 1 . 2]" 1
71 1 16 GLU HA 1 17 THR H 0.000 . 5.000 3.493 2.281 3.576 . 0 0 "[ . 1 . 2]" 1
72 1 16 GLU HA 1 19 GLY H 0.000 . 5.000 3.524 3.223 5.012 0.012 6 0 "[ . 1 . 2]" 1
73 1 16 GLU HB2 1 17 THR H 0.000 . 5.000 2.736 2.426 4.095 . 0 0 "[ . 1 . 2]" 1
74 1 16 GLU HB3 1 17 THR H 0.000 . 5.000 3.553 2.648 3.767 . 0 0 "[ . 1 . 2]" 1
75 1 16 GLU HG2 1 17 THR H 0.000 . 5.000 4.876 4.192 5.009 0.009 16 0 "[ . 1 . 2]" 1
76 1 16 GLU HG3 1 17 THR H 0.000 . 5.000 4.383 4.207 5.036 0.036 9 0 "[ . 1 . 2]" 1
77 1 17 THR H 1 18 TYR H 0.000 . 3.500 2.741 2.578 3.554 0.054 16 0 "[ . 1 . 2]" 1
78 1 17 THR HA 1 18 TYR QD 0.000 . 5.000 4.900 3.912 5.010 0.010 5 0 "[ . 1 . 2]" 1
79 1 17 THR HB 1 18 TYR H 0.000 . 5.000 2.605 1.931 3.719 . 0 0 "[ . 1 . 2]" 1
80 1 17 THR MG 1 18 TYR QD 0.000 . 3.500 3.275 2.048 3.562 0.062 11 0 "[ . 1 . 2]" 1
81 1 18 TYR H 1 19 GLY H 0.000 . 3.500 2.511 2.344 3.512 0.012 6 0 "[ . 1 . 2]" 1
82 1 18 TYR HA 1 19 GLY H 0.000 . 3.500 3.260 2.263 3.535 0.035 9 0 "[ . 1 . 2]" 1
83 1 18 TYR HB2 1 18 TYR QE 0.000 . 5.000 4.446 4.419 4.503 . 0 0 "[ . 1 . 2]" 1
84 1 18 TYR HB2 1 19 GLY H 0.000 . 5.000 3.458 2.668 4.527 . 0 0 "[ . 1 . 2]" 1
85 1 18 TYR HB3 1 18 TYR QE 0.000 . 5.000 4.463 4.434 4.530 . 0 0 "[ . 1 . 2]" 1
86 1 18 TYR HB3 1 19 GLY H 0.000 . 5.000 4.171 3.744 4.603 . 0 0 "[ . 1 . 2]" 1
87 1 18 TYR QD 1 19 GLY H 0.000 . 5.000 4.462 3.896 4.725 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Sunday, June 23, 2024 8:07:29 PM GMT (wattos1)