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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385334 |
1kzs   |
5283 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kzs
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 110
_Distance_constraint_stats_list.Viol_count 252
_Distance_constraint_stats_list.Viol_total 140.641
_Distance_constraint_stats_list.Viol_max 0.194
_Distance_constraint_stats_list.Viol_rms 0.0118
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0279
_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 0.469 0.060 16 0 "[ . 1 . 2]"
1 3 PRO 0.406 0.133 19 0 "[ . 1 . 2]"
1 4 ARG 0.874 0.060 16 0 "[ . 1 . 2]"
1 5 ILE 1.103 0.060 12 0 "[ . 1 . 2]"
1 6 TRP 0.512 0.133 19 0 "[ . 1 . 2]"
1 7 LEU 0.774 0.046 11 0 "[ . 1 . 2]"
1 8 HIS 0.804 0.046 11 0 "[ . 1 . 2]"
1 9 ASN 0.446 0.050 16 0 "[ . 1 . 2]"
1 10 LEU 0.441 0.050 16 0 "[ . 1 . 2]"
1 11 GLY 0.053 0.016 19 0 "[ . 1 . 2]"
1 12 GLN 0.508 0.050 11 0 "[ . 1 . 2]"
1 13 HIS 0.966 0.050 11 0 "[ . 1 . 2]"
1 14 ILE 0.278 0.059 18 0 "[ . 1 . 2]"
1 15 TYR 1.432 0.085 4 0 "[ . 1 . 2]"
1 16 GLU 1.864 0.068 20 0 "[ . 1 . 2]"
1 17 THR 0.921 0.047 6 0 "[ . 1 . 2]"
1 18 TYR 1.044 0.194 17 0 "[ . 1 . 2]"
1 19 GLY 1.152 0.194 17 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 4 ARG H 0.000 . 5.000 4.759 3.932 5.060 0.060 16 0 "[ . 1 . 2]" 1
2 1 2 PHE HA 1 5 ILE HG12 0.000 . 5.000 4.908 4.277 5.060 0.060 12 0 "[ . 1 . 2]" 1
3 1 3 PRO HA 1 4 ARG H 0.000 . 3.500 3.452 3.297 3.514 0.014 17 0 "[ . 1 . 2]" 1
4 1 3 PRO HB2 1 4 ARG H 0.000 . 5.000 3.663 3.464 3.980 . 0 0 "[ . 1 . 2]" 1
5 1 3 PRO HB2 1 6 TRP H 0.000 . 5.000 4.678 4.457 5.133 0.133 19 0 "[ . 1 . 2]" 1
6 1 3 PRO HB3 1 4 ARG H 0.000 . 5.000 4.349 4.231 4.542 . 0 0 "[ . 1 . 2]" 1
7 1 3 PRO QD 1 4 ARG H 0.000 . 3.500 2.646 2.543 2.939 . 0 0 "[ . 1 . 2]" 1
8 1 3 PRO QD 1 5 ILE H 0.000 . 5.000 4.572 3.618 4.843 . 0 0 "[ . 1 . 2]" 1
9 1 4 ARG H 1 5 ILE H 0.000 . 3.500 2.770 2.665 2.865 . 0 0 "[ . 1 . 2]" 1
10 1 4 ARG HA 1 4 ARG HE 0.000 . 5.000 4.432 3.680 4.913 . 0 0 "[ . 1 . 2]" 1
11 1 4 ARG HA 1 5 ILE H 0.000 . 3.500 3.506 3.285 3.556 0.056 11 0 "[ . 1 . 2]" 1
12 1 4 ARG QG 1 5 ILE H 0.000 . 5.000 3.954 3.601 4.424 . 0 0 "[ . 1 . 2]" 1
13 1 5 ILE H 1 6 TRP H 0.000 . 2.700 2.588 2.478 2.643 . 0 0 "[ . 1 . 2]" 1
14 1 5 ILE H 1 7 LEU H 0.000 . 5.000 4.603 4.392 4.764 . 0 0 "[ . 1 . 2]" 1
15 1 5 ILE HA 1 6 TRP H 0.000 . 3.500 3.413 3.331 3.521 0.021 12 0 "[ . 1 . 2]" 1
16 1 5 ILE HA 1 8 HIS H 0.000 . 5.000 3.343 3.084 3.572 . 0 0 "[ . 1 . 2]" 1
17 1 5 ILE HA 1 8 HIS QB 0.000 . 5.000 3.445 2.613 4.096 . 0 0 "[ . 1 . 2]" 1
18 1 5 ILE HA 1 8 HIS HD1 0.000 . 5.000 2.967 1.861 5.008 0.008 3 0 "[ . 1 . 2]" 1
19 1 5 ILE HB 1 6 TRP H 0.000 . 5.000 4.224 3.809 4.385 . 0 0 "[ . 1 . 2]" 1
20 1 5 ILE HG12 1 6 TRP H 0.000 . 3.500 2.829 2.125 3.217 . 0 0 "[ . 1 . 2]" 1
21 1 5 ILE HG13 1 8 HIS H 0.000 . 5.000 4.934 4.836 5.010 0.010 8 0 "[ . 1 . 2]" 1
22 1 5 ILE MG 1 6 TRP H 0.000 . 5.000 3.802 3.637 3.918 . 0 0 "[ . 1 . 2]" 1
23 1 6 TRP H 1 7 LEU H 0.000 . 3.500 2.757 2.664 2.968 . 0 0 "[ . 1 . 2]" 1
24 1 6 TRP HA 1 6 TRP HE3 0.000 . 5.000 3.630 1.783 4.638 . 0 0 "[ . 1 . 2]" 1
25 1 6 TRP HA 1 7 LEU H 0.000 . 5.000 3.543 3.511 3.580 . 0 0 "[ . 1 . 2]" 1
26 1 6 TRP HA 1 9 ASN H 0.000 . 5.000 3.476 3.311 3.637 . 0 0 "[ . 1 . 2]" 1
27 1 6 TRP HA 1 9 ASN HB2 0.000 . 5.000 3.338 3.015 3.890 . 0 0 "[ . 1 . 2]" 1
28 1 6 TRP HA 1 9 ASN HB3 0.000 . 5.000 4.481 3.723 5.009 0.009 2 0 "[ . 1 . 2]" 1
29 1 6 TRP QB 1 7 LEU QD 0.000 . 5.000 4.009 2.261 5.017 0.017 16 0 "[ . 1 . 2]" 1
30 1 6 TRP HB2 1 7 LEU H 0.000 . 5.000 3.906 3.600 4.116 . 0 0 "[ . 1 . 2]" 1
31 1 6 TRP HB3 1 7 LEU H 0.000 . 5.000 2.737 2.366 3.777 . 0 0 "[ . 1 . 2]" 1
32 1 6 TRP HE3 1 7 LEU HA 0.000 . 5.000 3.395 2.254 5.029 0.029 13 0 "[ . 1 . 2]" 1
33 1 6 TRP HZ2 1 10 LEU QD 0.000 . 5.000 3.994 3.001 4.970 . 0 0 "[ . 1 . 2]" 1
34 1 7 LEU H 1 8 HIS H 0.000 . 3.500 2.672 2.514 2.815 . 0 0 "[ . 1 . 2]" 1
35 1 7 LEU HA 1 8 HIS H 0.000 . 3.500 3.533 3.514 3.546 0.046 11 0 "[ . 1 . 2]" 1
36 1 7 LEU QB 1 8 HIS H 0.000 . 5.000 2.638 2.553 2.742 . 0 0 "[ . 1 . 2]" 1
37 1 7 LEU QD 1 10 LEU H 0.000 . 5.000 4.484 3.926 5.026 0.026 8 0 "[ . 1 . 2]" 1
38 1 8 HIS H 1 8 HIS HD1 0.000 . 5.000 2.789 1.876 4.837 . 0 0 "[ . 1 . 2]" 1
39 1 8 HIS H 1 9 ASN H 0.000 . 2.700 2.682 2.522 2.731 0.031 16 0 "[ . 1 . 2]" 1
40 1 8 HIS HA 1 9 ASN H 0.000 . 5.000 3.550 3.522 3.575 . 0 0 "[ . 1 . 2]" 1
41 1 8 HIS QB 1 9 ASN H 0.000 . 3.500 2.578 2.369 2.748 . 0 0 "[ . 1 . 2]" 1
42 1 8 HIS HD1 1 9 ASN H 0.000 . 5.000 4.314 3.531 5.010 0.010 14 0 "[ . 1 . 2]" 1
43 1 9 ASN HA 1 10 LEU H 0.000 . 5.000 3.566 3.550 3.578 . 0 0 "[ . 1 . 2]" 1
44 1 9 ASN HA 1 12 GLN H 0.000 . 5.000 3.562 3.354 3.732 . 0 0 "[ . 1 . 2]" 1
45 1 9 ASN HA 1 12 GLN QB 0.000 . 5.000 3.256 2.942 3.736 . 0 0 "[ . 1 . 2]" 1
46 1 9 ASN HB2 1 10 LEU H 0.000 . 3.500 2.816 2.426 3.550 0.050 16 0 "[ . 1 . 2]" 1
47 1 9 ASN HB3 1 10 LEU H 0.000 . 3.500 3.158 2.266 3.521 0.021 6 0 "[ . 1 . 2]" 1
48 1 10 LEU H 1 11 GLY H 0.000 . 3.500 2.795 2.590 2.953 . 0 0 "[ . 1 . 2]" 1
49 1 10 LEU HA 1 13 HIS H 0.000 . 5.000 3.395 3.087 3.523 . 0 0 "[ . 1 . 2]" 1
50 1 10 LEU HA 1 13 HIS QB 0.000 . 3.500 3.294 2.590 3.524 0.024 11 0 "[ . 1 . 2]" 1
51 1 10 LEU HA 1 14 ILE H 0.000 . 5.000 4.908 4.556 5.043 0.043 15 0 "[ . 1 . 2]" 1
52 1 10 LEU QB 1 11 GLY H 0.000 . 3.500 2.579 2.389 2.766 . 0 0 "[ . 1 . 2]" 1
53 1 10 LEU QB 1 12 GLN H 0.000 . 5.000 4.473 4.293 4.656 . 0 0 "[ . 1 . 2]" 1
54 1 10 LEU QD 1 11 GLY H 0.000 . 5.000 3.948 3.668 4.105 . 0 0 "[ . 1 . 2]" 1
55 1 10 LEU HG 1 11 GLY H 0.000 . 5.000 4.106 3.728 4.977 . 0 0 "[ . 1 . 2]" 1
56 1 11 GLY H 1 12 GLN H 0.000 . 3.500 2.687 2.595 2.790 . 0 0 "[ . 1 . 2]" 1
57 1 11 GLY HA2 1 12 GLN H 0.000 . 3.500 3.474 3.360 3.516 0.016 19 0 "[ . 1 . 2]" 1
58 1 11 GLY HA2 1 14 ILE H 0.000 . 5.000 3.529 3.379 3.865 . 0 0 "[ . 1 . 2]" 1
59 1 12 GLN HA 1 13 HIS H 0.000 . 3.500 3.516 3.475 3.550 0.050 11 0 "[ . 1 . 2]" 1
60 1 12 GLN HA 1 15 TYR QB 0.000 . 3.500 2.657 2.099 3.491 . 0 0 "[ . 1 . 2]" 1
61 1 12 GLN QB 1 13 HIS H 0.000 . 3.500 2.775 2.560 3.013 . 0 0 "[ . 1 . 2]" 1
62 1 12 GLN QB 1 13 HIS HD1 0.000 . 5.000 3.768 3.007 5.034 0.034 20 0 "[ . 1 . 2]" 1
63 1 13 HIS H 1 13 HIS HD1 0.000 . 3.500 2.373 1.942 3.193 . 0 0 "[ . 1 . 2]" 1
64 1 13 HIS H 1 14 ILE H 0.000 . 2.700 2.598 2.302 2.720 0.020 5 0 "[ . 1 . 2]" 1
65 1 13 HIS HA 1 14 ILE H 0.000 . 5.000 3.568 3.487 3.591 . 0 0 "[ . 1 . 2]" 1
66 1 13 HIS HA 1 16 GLU H 0.000 . 5.000 3.672 3.347 3.929 . 0 0 "[ . 1 . 2]" 1
67 1 13 HIS HA 1 16 GLU QB 0.000 . 3.500 3.343 2.974 3.506 0.006 10 0 "[ . 1 . 2]" 1
68 1 13 HIS HA 1 17 THR H 0.000 . 5.000 5.021 4.995 5.046 0.046 9 0 "[ . 1 . 2]" 1
69 1 13 HIS HB2 1 14 ILE H 0.000 . 5.000 2.986 2.320 4.225 . 0 0 "[ . 1 . 2]" 1
70 1 13 HIS HB3 1 14 ILE H 0.000 . 5.000 3.509 3.338 3.944 . 0 0 "[ . 1 . 2]" 1
71 1 13 HIS HD1 1 14 ILE MG 0.000 . 5.000 4.369 2.702 4.805 . 0 0 "[ . 1 . 2]" 1
72 1 14 ILE H 1 15 TYR H 0.000 . 2.700 2.582 2.421 2.759 0.059 18 0 "[ . 1 . 2]" 1
73 1 14 ILE H 1 16 GLU H 0.000 . 5.000 4.340 4.206 4.514 . 0 0 "[ . 1 . 2]" 1
74 1 14 ILE HA 1 16 GLU H 0.000 . 5.000 4.276 4.137 4.431 . 0 0 "[ . 1 . 2]" 1
75 1 14 ILE HA 1 17 THR H 0.000 . 5.000 3.320 3.206 3.396 . 0 0 "[ . 1 . 2]" 1
76 1 14 ILE HA 1 17 THR HB 0.000 . 3.500 3.200 2.959 3.449 . 0 0 "[ . 1 . 2]" 1
77 1 14 ILE HB 1 15 TYR H 0.000 . 5.000 3.992 3.797 4.125 . 0 0 "[ . 1 . 2]" 1
78 1 14 ILE MD 1 15 TYR H 0.000 . 5.000 4.125 3.836 4.659 . 0 0 "[ . 1 . 2]" 1
79 1 14 ILE QG 1 15 TYR H 0.000 . 3.500 2.594 2.122 3.519 0.019 6 0 "[ . 1 . 2]" 1
80 1 14 ILE QG 1 15 TYR QB 0.000 . 5.000 3.471 2.975 4.496 . 0 0 "[ . 1 . 2]" 1
81 1 14 ILE MG 1 15 TYR H 0.000 . 5.000 3.136 1.761 3.764 . 0 0 "[ . 1 . 2]" 1
82 1 15 TYR H 1 16 GLU H 0.000 . 3.500 2.714 2.561 2.806 . 0 0 "[ . 1 . 2]" 1
83 1 15 TYR H 1 17 THR H 0.000 . 5.000 4.077 3.802 4.218 . 0 0 "[ . 1 . 2]" 1
84 1 15 TYR HA 1 15 TYR QE 0.000 . 5.000 4.560 4.522 4.605 . 0 0 "[ . 1 . 2]" 1
85 1 15 TYR HA 1 16 GLU H 0.000 . 3.500 3.549 3.531 3.563 0.063 7 0 "[ . 1 . 2]" 1
86 1 15 TYR HA 1 17 THR H 0.000 . 5.000 4.183 3.914 4.291 . 0 0 "[ . 1 . 2]" 1
87 1 15 TYR HA 1 18 TYR H 0.000 . 5.000 3.588 3.538 3.630 . 0 0 "[ . 1 . 2]" 1
88 1 15 TYR HA 1 18 TYR HB3 0.000 . 5.000 4.934 4.763 5.085 0.085 4 0 "[ . 1 . 2]" 1
89 1 15 TYR HA 1 19 GLY H 0.000 . 5.000 4.815 3.200 5.013 0.013 20 0 "[ . 1 . 2]" 1
90 1 15 TYR QB 1 16 GLU H 0.000 . 3.500 2.463 2.283 2.644 . 0 0 "[ . 1 . 2]" 1
91 1 15 TYR QB 1 16 GLU QG 0.000 . 5.000 3.834 2.972 5.023 0.023 6 0 "[ . 1 . 2]" 1
92 1 15 TYR QB 1 17 THR H 0.000 . 5.000 4.563 4.371 4.677 . 0 0 "[ . 1 . 2]" 1
93 1 15 TYR QD 1 16 GLU H 0.000 . 5.000 3.427 3.314 3.539 . 0 0 "[ . 1 . 2]" 1
94 1 15 TYR QD 1 19 GLY H 0.000 . 5.000 4.874 4.336 5.000 0.000 10 0 "[ . 1 . 2]" 1
95 1 16 GLU H 1 17 THR H 0.000 . 2.700 2.634 2.521 2.692 . 0 0 "[ . 1 . 2]" 1
96 1 16 GLU H 1 19 GLY H 0.000 . 5.000 5.035 4.891 5.068 0.068 20 0 "[ . 1 . 2]" 1
97 1 16 GLU HA 1 19 GLY H 0.000 . 5.000 3.298 3.168 4.192 . 0 0 "[ . 1 . 2]" 1
98 1 16 GLU QB 1 17 THR H 0.000 . 3.500 2.656 2.595 2.838 . 0 0 "[ . 1 . 2]" 1
99 1 16 GLU HB2 1 17 THR H 0.000 . 5.000 3.095 2.652 3.667 . 0 0 "[ . 1 . 2]" 1
100 1 16 GLU QG 1 17 THR H 0.000 . 5.000 4.100 4.031 4.172 . 0 0 "[ . 1 . 2]" 1
101 1 17 THR H 1 18 TYR H 0.000 . 2.700 2.723 2.699 2.747 0.047 6 0 "[ . 1 . 2]" 1
102 1 17 THR H 1 19 GLY H 0.000 . 5.000 4.299 4.212 4.372 . 0 0 "[ . 1 . 2]" 1
103 1 17 THR HB 1 18 TYR QE 0.000 . 5.000 3.957 3.726 5.025 0.025 17 0 "[ . 1 . 2]" 1
104 1 18 TYR H 1 18 TYR QD 0.000 . 2.700 2.272 2.034 2.710 0.010 3 0 "[ . 1 . 2]" 1
105 1 18 TYR H 1 18 TYR QE 0.000 . 5.000 4.176 4.062 4.380 . 0 0 "[ . 1 . 2]" 1
106 1 18 TYR H 1 19 GLY H 0.000 . 2.700 2.609 2.165 2.668 . 0 0 "[ . 1 . 2]" 1
107 1 18 TYR HB2 1 18 TYR QE 0.000 . 5.000 4.438 4.422 4.501 . 0 0 "[ . 1 . 2]" 1
108 1 18 TYR HB2 1 19 GLY H 0.000 . 3.500 2.537 2.427 3.694 0.194 17 0 "[ . 1 . 2]" 1
109 1 18 TYR HB3 1 19 GLY H 0.000 . 3.500 3.493 3.436 3.547 0.047 17 0 "[ . 1 . 2]" 1
110 1 18 TYR QD 1 19 GLY H 0.000 . 5.000 3.983 2.774 4.327 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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