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 |
|
|
629571 |
6f7m   |
34213 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6f7m
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 102
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 140.911
_Distance_constraint_stats_list.Viol_max 0.164
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0691
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 TYR 5.430 0.164 16 0 "[ . 1 . 2]"
1 18 SER 0.027 0.020 18 0 "[ . 1 . 2]"
1 20 LEU 6.913 0.164 16 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LEU 1.502 0.087 16 0 "[ . 1 . 2]"
1 23 LYS 0.086 0.086 13 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 VAL 0.106 0.086 13 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 ARG H 1 3 ARG HB2 . . 3.700 2.849 2.262 3.679 . 0 0 "[ . 1 . 2]" 1
2 1 3 ARG H 1 3 ARG QB . . 3.210 2.488 2.237 2.786 . 0 0 "[ . 1 . 2]" 1
3 1 3 ARG H 1 3 ARG HB3 . . 3.700 3.316 2.623 3.696 . 0 0 "[ . 1 . 2]" 1
4 1 3 ARG H 1 3 ARG HG2 . . 4.200 2.977 2.092 4.078 . 0 0 "[ . 1 . 2]" 1
5 1 3 ARG H 1 3 ARG QG . . 3.450 2.505 1.998 3.115 . 0 0 "[ . 1 . 2]" 1
6 1 3 ARG H 1 3 ARG HG3 . . 4.200 3.055 2.050 3.731 . 0 0 "[ . 1 . 2]" 1
7 1 4 ILE H 1 4 ILE HB . . 3.890 2.938 2.495 3.595 . 0 0 "[ . 1 . 2]" 1
8 1 4 ILE HA 1 4 ILE MD . . 4.510 3.132 2.006 3.828 . 0 0 "[ . 1 . 2]" 1
9 1 4 ILE HA 1 4 ILE QG . . 3.240 2.508 2.218 2.885 . 0 0 "[ . 1 . 2]" 1
10 1 7 ARG HA 1 8 LEU H . . 3.020 2.334 2.144 2.878 . 0 0 "[ . 1 . 2]" 1
11 1 8 LEU H 1 8 LEU HB2 . . 3.730 2.512 2.128 3.589 . 0 0 "[ . 1 . 2]" 1
12 1 8 LEU H 1 8 LEU QB . . 3.270 2.367 2.109 3.023 . 0 0 "[ . 1 . 2]" 1
13 1 8 LEU H 1 8 LEU HB3 . . 3.730 3.455 2.758 3.723 . 0 0 "[ . 1 . 2]" 1
14 1 8 LEU H 1 8 LEU HG . . 4.720 3.671 1.989 4.438 . 0 0 "[ . 1 . 2]" 1
15 1 8 LEU HA 1 9 PRO QD . . 3.120 2.134 2.083 2.156 . 0 0 "[ . 1 . 2]" 1
16 1 8 LEU QB 1 9 PRO QD . . 3.800 2.017 1.931 2.512 . 0 0 "[ . 1 . 2]" 1
17 1 8 LEU QB 1 11 HIS HD1 . . 5.340 3.927 2.407 4.873 . 0 0 "[ . 1 . 2]" 1
18 1 8 LEU QB 1 11 HIS HE1 . . 5.340 4.267 2.794 4.919 . 0 0 "[ . 1 . 2]" 1
19 1 8 LEU HB2 1 9 PRO HD2 . . 5.500 3.370 1.978 3.830 . 0 0 "[ . 1 . 2]" 1
20 1 8 LEU HB2 1 9 PRO HD3 . . 5.500 4.498 3.426 4.806 . 0 0 "[ . 1 . 2]" 1
21 1 8 LEU HB3 1 9 PRO HD2 . . 5.500 2.189 1.984 2.942 . 0 0 "[ . 1 . 2]" 1
22 1 8 LEU HB3 1 9 PRO HD3 . . 5.500 3.557 3.429 3.959 . 0 0 "[ . 1 . 2]" 1
23 1 8 LEU QD 1 9 PRO HD2 . . 7.600 2.520 1.914 3.525 . 0 0 "[ . 1 . 2]" 1
24 1 8 LEU QD 1 9 PRO HD3 . . 7.600 3.476 2.492 4.552 . 0 0 "[ . 1 . 2]" 1
25 1 8 LEU QD 1 11 HIS HE1 . . 7.600 4.304 2.615 5.721 . 0 0 "[ . 1 . 2]" 1
26 1 8 LEU HG 1 9 PRO HD2 . . 5.500 3.367 2.317 4.494 . 0 0 "[ . 1 . 2]" 1
27 1 8 LEU HG 1 9 PRO HD3 . . 5.500 4.313 3.198 5.390 . 0 0 "[ . 1 . 2]" 1
28 1 9 PRO QB 1 11 HIS HD1 . . 5.340 4.268 3.082 4.806 . 0 0 "[ . 1 . 2]" 1
29 1 9 PRO QB 1 11 HIS HE1 . . 4.660 4.121 3.826 4.284 . 0 0 "[ . 1 . 2]" 1
30 1 9 PRO HB2 1 11 HIS HE1 . . 5.500 4.566 3.956 5.079 . 0 0 "[ . 1 . 2]" 1
31 1 9 PRO HB3 1 11 HIS HE1 . . 5.500 4.811 4.416 5.114 . 0 0 "[ . 1 . 2]" 1
32 1 9 PRO QG 1 11 HIS HD1 . . 6.390 3.800 2.045 5.698 . 0 0 "[ . 1 . 2]" 1
33 1 9 PRO QG 1 11 HIS HE1 . . 6.390 3.443 1.969 5.413 . 0 0 "[ . 1 . 2]" 1
34 1 11 HIS HA 1 11 HIS HE1 . . 5.500 5.088 4.742 5.324 . 0 0 "[ . 1 . 2]" 1
35 1 13 LYS HA 1 16 ALA MB . . 4.940 3.768 3.324 3.992 . 0 0 "[ . 1 . 2]" 1
36 1 14 ARG HA 1 14 ARG QD . . 5.050 3.999 3.884 4.127 . 0 0 "[ . 1 . 2]" 1
37 1 14 ARG HA 1 17 TYR QB . . 4.860 2.504 2.326 2.676 . 0 0 "[ . 1 . 2]" 1
38 1 14 ARG QG 1 17 TYR HD1 . . 6.380 4.368 3.522 4.985 . 0 0 "[ . 1 . 2]" 1
39 1 14 ARG QG 1 17 TYR HD2 . . 6.380 4.278 4.168 4.439 . 0 0 "[ . 1 . 2]" 1
40 1 14 ARG QG 1 17 TYR HE2 . . 6.380 5.746 5.734 5.756 . 0 0 "[ . 1 . 2]" 1
41 1 16 ALA H 1 17 TYR H . . 3.830 2.907 2.838 3.015 . 0 0 "[ . 1 . 2]" 1
42 1 16 ALA H 1 18 SER H . . 5.250 4.356 4.208 4.501 . 0 0 "[ . 1 . 2]" 1
43 1 16 ALA MB 1 17 TYR H . . 4.320 2.516 2.278 2.795 . 0 0 "[ . 1 . 2]" 1
44 1 17 TYR H 1 17 TYR HD1 . . 5.500 4.725 4.499 5.214 . 0 0 "[ . 1 . 2]" 1
45 1 17 TYR H 1 18 SER H . . 3.300 2.702 2.576 2.773 . 0 0 "[ . 1 . 2]" 1
46 1 17 TYR HA 1 20 LEU HB2 . . 4.010 2.466 2.258 2.638 . 0 0 "[ . 1 . 2]" 1
47 1 17 TYR HA 1 20 LEU QB . . 3.500 2.386 2.191 2.551 . 0 0 "[ . 1 . 2]" 1
48 1 17 TYR HA 1 20 LEU HB3 . . 4.010 3.185 2.904 3.389 . 0 0 "[ . 1 . 2]" 1
49 1 17 TYR QB 1 18 SER H . . 4.490 2.483 2.400 2.698 . 0 0 "[ . 1 . 2]" 1
50 1 17 TYR HD1 1 20 LEU HB2 . . 5.500 5.509 5.403 5.566 0.066 18 0 "[ . 1 . 2]" 1
51 1 17 TYR HD1 1 20 LEU HB3 . . 5.500 5.313 4.502 5.593 0.093 15 0 "[ . 1 . 2]" 1
52 1 17 TYR HD1 1 20 LEU QD . . 7.600 5.471 5.362 5.540 . 0 0 "[ . 1 . 2]" 1
53 1 17 TYR HD1 1 20 LEU HG . . 5.500 5.532 5.391 5.664 0.164 16 0 "[ . 1 . 2]" 1
54 1 17 TYR HD2 1 20 LEU HB2 . . 5.500 4.483 4.336 4.579 . 0 0 "[ . 1 . 2]" 1
55 1 17 TYR HD2 1 20 LEU QB . . 4.840 3.661 3.338 4.162 . 0 0 "[ . 1 . 2]" 1
56 1 17 TYR HD2 1 20 LEU HB3 . . 5.500 3.964 3.470 4.917 . 0 0 "[ . 1 . 2]" 1
57 1 17 TYR HD2 1 20 LEU QD . . 7.600 4.782 4.381 4.912 . 0 0 "[ . 1 . 2]" 1
58 1 17 TYR HD2 1 20 LEU HG . . 5.500 5.178 4.360 5.494 . 0 0 "[ . 1 . 2]" 1
59 1 17 TYR QE 1 20 LEU QB . . 7.320 4.117 3.981 4.513 . 0 0 "[ . 1 . 2]" 1
60 1 17 TYR HE2 1 20 LEU HB2 . . 5.500 5.619 5.595 5.650 0.150 15 0 "[ . 1 . 2]" 1
61 1 17 TYR HE2 1 20 LEU HB3 . . 5.500 4.562 4.200 5.572 0.072 11 0 "[ . 1 . 2]" 1
62 1 17 TYR HE2 1 20 LEU QD . . 7.600 4.660 4.531 4.822 . 0 0 "[ . 1 . 2]" 1
63 1 17 TYR HE2 1 20 LEU HG . . 5.500 5.234 4.356 5.505 0.005 3 0 "[ . 1 . 2]" 1
64 1 18 SER H 1 18 SER HB2 . . 3.550 2.329 2.072 3.570 0.020 18 0 "[ . 1 . 2]" 1
65 1 18 SER H 1 18 SER HB3 . . 3.550 2.914 2.307 3.289 . 0 0 "[ . 1 . 2]" 1
66 1 18 SER HA 1 20 LEU H . . 4.660 4.319 4.264 4.366 . 0 0 "[ . 1 . 2]" 1
67 1 18 SER HA 1 21 GLY H . . 4.140 3.233 3.178 3.311 . 0 0 "[ . 1 . 2]" 1
68 1 20 LEU H 1 20 LEU HB2 . . 3.450 2.134 2.108 2.151 . 0 0 "[ . 1 . 2]" 1
69 1 20 LEU H 1 20 LEU HB3 . . 3.450 2.973 2.945 3.019 . 0 0 "[ . 1 . 2]" 1
70 1 20 LEU H 1 21 GLY H . . 3.240 2.934 2.911 2.954 . 0 0 "[ . 1 . 2]" 1
71 1 20 LEU H 1 22 LEU H . . 5.000 3.862 3.846 3.948 . 0 0 "[ . 1 . 2]" 1
72 1 20 LEU HA 1 22 LEU H . . 3.700 3.774 3.760 3.787 0.087 16 0 "[ . 1 . 2]" 1
73 1 20 LEU HA 1 23 LYS H . . 4.070 3.906 3.235 4.063 . 0 0 "[ . 1 . 2]" 1
74 1 20 LEU HA 1 23 LYS QB . . 5.200 2.725 2.566 2.911 . 0 0 "[ . 1 . 2]" 1
75 1 20 LEU HA 1 24 ASP H . . 4.540 4.033 3.357 4.526 . 0 0 "[ . 1 . 2]" 1
76 1 20 LEU QB 1 22 LEU H . . 4.650 4.195 4.181 4.249 . 0 0 "[ . 1 . 2]" 1
77 1 20 LEU HB2 1 21 GLY H . . 3.730 3.389 3.350 3.405 . 0 0 "[ . 1 . 2]" 1
78 1 20 LEU HB3 1 21 GLY H . . 3.730 2.333 2.286 2.392 . 0 0 "[ . 1 . 2]" 1
79 1 20 LEU QD 1 21 GLY H . . 6.640 3.452 3.371 3.586 . 0 0 "[ . 1 . 2]" 1
80 1 20 LEU HG 1 21 GLY H . . 4.880 4.697 4.594 4.764 . 0 0 "[ . 1 . 2]" 1
81 1 21 GLY H 1 22 LEU H . . 3.550 2.644 2.627 2.707 . 0 0 "[ . 1 . 2]" 1
82 1 21 GLY QA 1 23 LYS H . . 5.450 3.810 3.682 4.349 . 0 0 "[ . 1 . 2]" 1
83 1 21 GLY QA 1 24 ASP HB2 . . 6.380 4.776 2.843 5.390 . 0 0 "[ . 1 . 2]" 1
84 1 21 GLY QA 1 24 ASP HB3 . . 6.380 4.843 3.434 5.368 . 0 0 "[ . 1 . 2]" 1
85 1 22 LEU H 1 23 LYS H . . 3.550 2.461 2.137 2.549 . 0 0 "[ . 1 . 2]" 1
86 1 22 LEU HA 1 25 GLN HB2 . . 5.220 4.169 3.115 5.193 . 0 0 "[ . 1 . 2]" 1
87 1 22 LEU HA 1 25 GLN QB . . 4.590 3.457 2.849 3.961 . 0 0 "[ . 1 . 2]" 1
88 1 22 LEU HA 1 25 GLN HB3 . . 5.220 3.926 3.235 5.019 . 0 0 "[ . 1 . 2]" 1
89 1 22 LEU HA 1 25 GLN QG . . 6.380 5.133 4.337 5.689 . 0 0 "[ . 1 . 2]" 1
90 1 22 LEU HA 1 26 VAL H . . 4.380 4.015 3.379 4.399 0.019 13 0 "[ . 1 . 2]" 1
91 1 22 LEU QB 1 23 LYS H . . 4.650 3.631 2.523 3.807 . 0 0 "[ . 1 . 2]" 1
92 1 22 LEU QD 1 23 LYS H . . 7.600 4.197 3.468 4.626 . 0 0 "[ . 1 . 2]" 1
93 1 23 LYS H 1 23 LYS QG . . 4.600 3.882 2.975 4.146 . 0 0 "[ . 1 . 2]" 1
94 1 23 LYS H 1 24 ASP H . . 4.660 2.061 1.901 2.564 . 0 0 "[ . 1 . 2]" 1
95 1 23 LYS HA 1 23 LYS QG . . 3.740 2.352 2.078 2.501 . 0 0 "[ . 1 . 2]" 1
96 1 23 LYS HA 1 26 VAL HB . . 4.010 3.454 2.849 4.096 0.086 13 0 "[ . 1 . 2]" 1
97 1 23 LYS QB 1 24 ASP H . . 5.360 2.560 2.235 3.256 . 0 0 "[ . 1 . 2]" 1
98 1 25 GLN H 1 25 GLN HB2 . . 4.070 2.394 2.091 2.785 . 0 0 "[ . 1 . 2]" 1
99 1 25 GLN H 1 25 GLN QB . . 3.470 2.242 2.064 2.489 . 0 0 "[ . 1 . 2]" 1
100 1 25 GLN H 1 25 GLN HB3 . . 4.070 2.920 2.396 3.575 . 0 0 "[ . 1 . 2]" 1
101 1 25 GLN H 1 26 VAL H . . 4.480 2.537 1.899 2.862 . 0 0 "[ . 1 . 2]" 1
102 1 26 VAL H 1 26 VAL HB . . 3.920 2.616 2.437 3.616 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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