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 |
|
|
645153 |
6q8l   |
34337 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6q8l
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 107
_Distance_constraint_stats_list.Viol_count 141
_Distance_constraint_stats_list.Viol_total 168.208
_Distance_constraint_stats_list.Viol_max 0.504
_Distance_constraint_stats_list.Viol_rms 0.0625
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0157
_Distance_constraint_stats_list.Viol_average_violations_only 0.1193
_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 ARG 0.085 0.085 5 0 "[ . 1]"
1 3 PRO 0.783 0.096 8 0 "[ . 1]"
1 4 LEU 0.783 0.096 8 0 "[ . 1]"
1 5 ASP 0.479 0.097 1 0 "[ . 1]"
1 6 THR 5.123 0.504 8 1 "[ . + 1]"
1 7 VAL 1.298 0.095 8 0 "[ . 1]"
1 8 GLN 6.808 0.504 8 1 "[ . + 1]"
1 9 ARG 0.124 0.025 2 0 "[ . 1]"
1 10 PRO 0.342 0.035 8 0 "[ . 1]"
1 11 LYS 1.185 0.143 1 0 "[ . 1]"
1 12 GLY 3.695 0.156 7 0 "[ . 1]"
1 13 TYR 5.177 0.491 6 0 "[ . 1]"
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 ARG H 1 3 PRO QD . . 5.340 3.899 2.605 4.615 . 0 0 "[ . 1]" 1
2 1 2 ARG HA 1 2 ARG HG2 . . 3.610 2.925 2.263 3.695 0.085 5 0 "[ . 1]" 1
3 1 2 ARG HA 1 2 ARG QG . . 3.150 2.323 2.147 2.566 . 0 0 "[ . 1]" 1
4 1 2 ARG HA 1 2 ARG HG3 . . 3.610 2.660 2.221 3.521 . 0 0 "[ . 1]" 1
5 1 2 ARG HA 1 3 PRO HD2 . . 3.860 2.347 2.119 2.494 . 0 0 "[ . 1]" 1
6 1 2 ARG HA 1 3 PRO QD . . 3.300 2.183 2.062 2.312 . 0 0 "[ . 1]" 1
7 1 2 ARG HA 1 3 PRO HD3 . . 3.860 2.711 2.448 3.101 . 0 0 "[ . 1]" 1
8 1 3 PRO HA 1 4 LEU H . . 3.410 3.488 3.447 3.506 0.096 8 0 "[ . 1]" 1
9 1 3 PRO HA 1 6 THR MG . . 6.280 5.165 5.077 5.427 . 0 0 "[ . 1]" 1
10 1 3 PRO QB 1 4 LEU H . . 3.770 3.393 3.355 3.419 . 0 0 "[ . 1]" 1
11 1 3 PRO QD 1 4 LEU H . . 4.750 2.575 2.537 2.634 . 0 0 "[ . 1]" 1
12 1 3 PRO HD2 1 4 LEU H . . 5.500 2.616 2.575 2.680 . 0 0 "[ . 1]" 1
13 1 3 PRO HD3 1 4 LEU H . . 5.500 3.850 3.824 3.880 . 0 0 "[ . 1]" 1
14 1 4 LEU H 1 4 LEU MD1 . . 5.230 2.251 2.082 2.495 . 0 0 "[ . 1]" 1
15 1 4 LEU H 1 4 LEU QD . . 4.580 2.242 2.077 2.479 . 0 0 "[ . 1]" 1
16 1 4 LEU H 1 4 LEU MD2 . . 5.230 4.267 4.217 4.308 . 0 0 "[ . 1]" 1
17 1 4 LEU H 1 4 LEU HG . . 3.110 3.043 2.984 3.093 . 0 0 "[ . 1]" 1
18 1 4 LEU HA 1 4 LEU MD1 . . 4.360 3.772 3.702 3.831 . 0 0 "[ . 1]" 1
19 1 4 LEU HA 1 4 LEU QD . . 3.870 3.146 3.092 3.191 . 0 0 "[ . 1]" 1
20 1 4 LEU HA 1 4 LEU MD2 . . 4.360 3.371 3.274 3.471 . 0 0 "[ . 1]" 1
21 1 4 LEU HA 1 4 LEU HG . . 2.740 2.618 2.554 2.677 . 0 0 "[ . 1]" 1
22 1 4 LEU HA 1 5 ASP QB . . 5.040 4.711 4.592 4.754 . 0 0 "[ . 1]" 1
23 1 4 LEU HA 1 6 THR H . . 3.860 2.965 2.897 3.094 . 0 0 "[ . 1]" 1
24 1 4 LEU HA 1 7 VAL H . . 4.200 3.433 3.321 3.516 . 0 0 "[ . 1]" 1
25 1 4 LEU HA 1 7 VAL HB . . 3.830 2.950 2.893 2.985 . 0 0 "[ . 1]" 1
26 1 4 LEU HA 1 7 VAL QG . . 4.510 3.260 3.118 3.321 . 0 0 "[ . 1]" 1
27 1 5 ASP H 1 6 THR H . . 3.240 2.477 2.401 2.533 . 0 0 "[ . 1]" 1
28 1 5 ASP HA 1 6 THR H . . 3.330 3.378 3.341 3.427 0.097 1 0 "[ . 1]" 1
29 1 5 ASP HA 1 7 VAL H . . 4.450 4.052 3.967 4.149 . 0 0 "[ . 1]" 1
30 1 5 ASP QB 1 6 THR H . . 5.040 3.229 3.109 3.272 . 0 0 "[ . 1]" 1
31 1 5 ASP QB 1 9 ARG QD . . 7.250 5.753 5.622 5.909 . 0 0 "[ . 1]" 1
32 1 5 ASP QB 1 9 ARG QG . . 7.250 5.259 5.158 5.535 . 0 0 "[ . 1]" 1
33 1 6 THR H 1 6 THR MG . . 4.760 2.403 2.287 2.522 . 0 0 "[ . 1]" 1
34 1 6 THR H 1 7 VAL H . . 3.110 2.428 2.371 2.488 . 0 0 "[ . 1]" 1
35 1 6 THR H 1 7 VAL QG . . 5.920 4.088 4.042 4.128 . 0 0 "[ . 1]" 1
36 1 6 THR HA 1 7 VAL H . . 3.050 3.079 3.018 3.145 0.095 8 0 "[ . 1]" 1
37 1 6 THR HA 1 8 GLN H . . 4.320 4.750 4.699 4.824 0.504 8 1 "[ . + 1]" 1
38 1 6 THR MG 1 7 VAL H . . 6.530 3.942 3.343 4.262 . 0 0 "[ . 1]" 1
39 1 7 VAL H 1 7 VAL HB . . 3.210 2.398 2.366 2.442 . 0 0 "[ . 1]" 1
40 1 7 VAL H 1 7 VAL QG . . 4.120 3.077 3.037 3.112 . 0 0 "[ . 1]" 1
41 1 7 VAL H 1 8 GLN H . . 3.640 2.355 2.321 2.394 . 0 0 "[ . 1]" 1
42 1 7 VAL HA 1 7 VAL HB . . 3.020 3.050 3.041 3.056 0.036 5 0 "[ . 1]" 1
43 1 7 VAL HA 1 8 GLN H . . 3.490 3.555 3.544 3.566 0.076 1 0 "[ . 1]" 1
44 1 7 VAL HA 1 9 ARG H . . 4.570 4.517 4.465 4.549 . 0 0 "[ . 1]" 1
45 1 7 VAL HB 1 8 GLN H . . 3.330 2.798 2.756 2.847 . 0 0 "[ . 1]" 1
46 1 7 VAL QG 1 8 GLN H . . 4.170 2.665 2.624 2.704 . 0 0 "[ . 1]" 1
47 1 7 VAL MG1 1 8 GLN H . . 5.040 2.698 2.653 2.740 . 0 0 "[ . 1]" 1
48 1 7 VAL MG1 1 8 GLN QG . . 7.400 2.964 2.811 3.040 . 0 0 "[ . 1]" 1
49 1 7 VAL MG2 1 8 GLN H . . 5.040 4.157 4.135 4.178 . 0 0 "[ . 1]" 1
50 1 7 VAL MG2 1 8 GLN QG . . 7.400 5.484 5.426 5.562 . 0 0 "[ . 1]" 1
51 1 8 GLN H 1 8 GLN HB2 . . 3.270 2.221 2.175 2.272 . 0 0 "[ . 1]" 1
52 1 8 GLN H 1 8 GLN QB . . 2.770 2.196 2.151 2.245 . 0 0 "[ . 1]" 1
53 1 8 GLN H 1 8 GLN HB3 . . 3.270 3.446 3.388 3.504 0.234 1 0 "[ . 1]" 1
54 1 8 GLN H 1 9 ARG H . . 3.790 2.544 2.520 2.561 . 0 0 "[ . 1]" 1
55 1 8 GLN HA 1 8 GLN HB2 . . 3.050 3.046 3.020 3.063 0.013 6 0 "[ . 1]" 1
56 1 8 GLN HA 1 8 GLN QB . . 2.620 2.620 2.604 2.635 0.015 10 0 "[ . 1]" 1
57 1 8 GLN HA 1 8 GLN HB3 . . 3.050 2.858 2.819 2.903 . 0 0 "[ . 1]" 1
58 1 8 GLN HB2 1 9 ARG H . . 3.520 3.348 3.270 3.445 . 0 0 "[ . 1]" 1
59 1 8 GLN HB3 1 9 ARG H . . 3.520 3.443 3.367 3.502 . 0 0 "[ . 1]" 1
60 1 9 ARG H 1 9 ARG QG . . 4.920 2.689 2.651 2.704 . 0 0 "[ . 1]" 1
61 1 9 ARG H 1 10 PRO QB . . 5.350 4.741 4.721 4.756 . 0 0 "[ . 1]" 1
62 1 9 ARG H 1 10 PRO QD . . 4.380 3.006 2.980 3.026 . 0 0 "[ . 1]" 1
63 1 9 ARG H 1 10 PRO QG . . 5.880 4.997 4.970 5.015 . 0 0 "[ . 1]" 1
64 1 9 ARG HA 1 10 PRO HD2 . . 3.020 2.219 2.200 2.228 . 0 0 "[ . 1]" 1
65 1 9 ARG HA 1 10 PRO HD3 . . 3.020 3.031 3.012 3.045 0.025 2 0 "[ . 1]" 1
66 1 9 ARG QB 1 10 PRO QD . . 4.780 3.757 3.740 3.768 . 0 0 "[ . 1]" 1
67 1 9 ARG QG 1 10 PRO QD . . 5.360 4.518 4.471 4.540 . 0 0 "[ . 1]" 1
68 1 10 PRO HA 1 11 LYS H . . 2.590 2.484 2.473 2.494 . 0 0 "[ . 1]" 1
69 1 10 PRO QB 1 11 LYS H . . 4.700 2.308 2.287 2.329 . 0 0 "[ . 1]" 1
70 1 10 PRO QB 1 13 TYR QD . . 8.520 5.294 5.043 6.034 . 0 0 "[ . 1]" 1
71 1 10 PRO QB 1 13 TYR QE . . 8.510 6.597 6.404 7.143 . 0 0 "[ . 1]" 1
72 1 10 PRO QD 1 13 TYR HB2 . . 4.840 3.299 3.266 3.397 . 0 0 "[ . 1]" 1
73 1 10 PRO QD 1 13 TYR HB3 . . 5.340 4.652 4.606 4.776 . 0 0 "[ . 1]" 1
74 1 10 PRO HD2 1 11 LYS H . . 5.500 5.521 5.496 5.535 0.035 8 0 "[ . 1]" 1
75 1 10 PRO HD2 1 13 TYR HB2 . . 5.500 3.342 3.308 3.445 . 0 0 "[ . 1]" 1
76 1 10 PRO HD2 1 13 TYR QD . . 7.640 3.365 2.408 4.273 . 0 0 "[ . 1]" 1
77 1 10 PRO HD3 1 11 LYS H . . 5.500 5.480 5.469 5.494 . 0 0 "[ . 1]" 1
78 1 10 PRO HD3 1 13 TYR HB2 . . 5.500 5.072 5.038 5.174 . 0 0 "[ . 1]" 1
79 1 10 PRO HD3 1 13 TYR QD . . 7.640 4.922 4.083 5.713 . 0 0 "[ . 1]" 1
80 1 10 PRO QG 1 11 LYS H . . 5.600 3.902 3.873 3.923 . 0 0 "[ . 1]" 1
81 1 10 PRO QG 1 13 TYR HB2 . . 6.380 3.745 3.711 3.853 . 0 0 "[ . 1]" 1
82 1 11 LYS H 1 11 LYS QB . . 3.900 2.315 2.262 2.528 . 0 0 "[ . 1]" 1
83 1 11 LYS H 1 11 LYS HG2 . . 4.910 4.258 3.471 4.515 . 0 0 "[ . 1]" 1
84 1 11 LYS H 1 11 LYS QG . . 4.220 3.428 2.728 3.763 . 0 0 "[ . 1]" 1
85 1 11 LYS H 1 11 LYS HG3 . . 4.910 3.629 2.772 4.028 . 0 0 "[ . 1]" 1
86 1 11 LYS H 1 12 GLY H . . 3.580 3.183 3.165 3.199 . 0 0 "[ . 1]" 1
87 1 11 LYS HA 1 11 LYS HG2 . . 4.070 2.290 2.173 2.851 . 0 0 "[ . 1]" 1
88 1 11 LYS HA 1 11 LYS QG . . 3.570 2.200 2.104 2.511 . 0 0 "[ . 1]" 1
89 1 11 LYS HA 1 11 LYS HG3 . . 4.070 2.949 2.789 3.430 . 0 0 "[ . 1]" 1
90 1 11 LYS HA 1 12 GLY H . . 2.620 2.717 2.698 2.763 0.143 1 0 "[ . 1]" 1
91 1 11 LYS HA 1 13 TYR H . . 3.760 3.396 3.359 3.452 . 0 0 "[ . 1]" 1
92 1 11 LYS QB 1 12 GLY H . . 4.550 3.906 3.846 3.925 . 0 0 "[ . 1]" 1
93 1 11 LYS QD 1 12 GLY H . . 6.380 5.773 5.686 5.833 . 0 0 "[ . 1]" 1
94 1 11 LYS HG2 1 12 GLY H . . 5.500 4.908 4.798 5.451 . 0 0 "[ . 1]" 1
95 1 11 LYS HG3 1 12 GLY H . . 5.500 5.327 4.844 5.450 . 0 0 "[ . 1]" 1
96 1 12 GLY H 1 12 GLY HA2 . . 2.930 3.080 3.076 3.086 0.156 7 0 "[ . 1]" 1
97 1 12 GLY H 1 12 GLY QA . . 2.550 2.553 2.547 2.557 0.007 8 0 "[ . 1]" 1
98 1 12 GLY H 1 12 GLY HA3 . . 2.930 2.725 2.714 2.733 . 0 0 "[ . 1]" 1
99 1 12 GLY H 1 13 TYR H . . 3.140 2.183 2.152 2.206 . 0 0 "[ . 1]" 1
100 1 12 GLY H 1 13 TYR QD . . 7.640 4.348 4.196 4.942 . 0 0 "[ . 1]" 1
101 1 12 GLY HA2 1 13 TYR H . . 3.330 3.155 3.138 3.223 . 0 0 "[ . 1]" 1
102 1 12 GLY HA2 1 13 TYR QD . . 7.640 5.170 4.827 5.977 . 0 0 "[ . 1]" 1
103 1 12 GLY HA3 1 13 TYR H . . 3.330 3.449 3.422 3.464 0.134 6 0 "[ . 1]" 1
104 1 12 GLY HA3 1 13 TYR QD . . 7.640 4.221 3.911 5.421 . 0 0 "[ . 1]" 1
105 1 13 TYR H 1 13 TYR HB2 . . 2.900 2.657 2.619 2.694 . 0 0 "[ . 1]" 1
106 1 13 TYR H 1 13 TYR HB3 . . 3.210 3.609 3.579 3.701 0.491 6 0 "[ . 1]" 1
107 1 13 TYR HA 1 13 TYR HB3 . . 2.990 2.849 2.820 2.862 . 0 0 "[ . 1]" 1
stop_
save_
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