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 |
|
|
593548 |
2rvd   |
20009 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rvd
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 79
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 16.586
_Distance_constraint_stats_list.Viol_max 0.124
_Distance_constraint_stats_list.Viol_rms 0.0071
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0361
_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 1 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TYR 0.016 0.006 20 0 "[ . 1 . 2]"
1 3 ASP 0.034 0.031 19 0 "[ . 1 . 2]"
1 4 PRO 0.006 0.006 20 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 0.001 0.001 20 0 "[ . 1 . 2]"
1 9 TRP 0.009 0.003 20 0 "[ . 1 . 2]"
1 10 TYR 0.780 0.124 19 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 1 TYR HA 1 1 TYR QD . . 3.810 2.924 2.586 3.134 . 0 0 "[ . 1 . 2]" 1
2 1 1 TYR HA 1 1 TYR QE . . 4.740 4.617 4.414 4.696 . 0 0 "[ . 1 . 2]" 1
3 1 1 TYR QD 1 3 ASP HA . . 4.320 4.182 3.937 4.318 . 0 0 "[ . 1 . 2]" 1
4 1 1 TYR QE 1 3 ASP HA . . 3.960 3.439 3.129 3.950 . 0 0 "[ . 1 . 2]" 1
5 1 1 TYR QE 1 3 ASP QB . . 4.730 4.524 3.671 4.730 . 0 0 "[ . 1 . 2]" 1
6 1 2 TYR H 1 2 TYR QB . . 3.680 2.397 2.232 2.779 . 0 0 "[ . 1 . 2]" 1
7 1 2 TYR HA 1 2 TYR QE . . 4.510 4.430 4.387 4.460 . 0 0 "[ . 1 . 2]" 1
8 1 2 TYR HA 1 3 ASP H . . 3.130 2.281 2.140 2.331 . 0 0 "[ . 1 . 2]" 1
9 1 2 TYR HA 1 9 TRP HA . . 4.100 3.792 3.247 4.100 . 0 0 "[ . 1 . 2]" 1
10 1 2 TYR HA 1 10 TYR QD . . 5.500 4.987 3.950 5.501 0.001 20 0 "[ . 1 . 2]" 1
11 1 2 TYR QB 1 4 PRO QD . . 4.420 2.595 2.516 2.653 . 0 0 "[ . 1 . 2]" 1
12 1 2 TYR QB 1 9 TRP HE3 . . 4.530 4.378 3.864 4.533 0.003 20 0 "[ . 1 . 2]" 1
13 1 2 TYR QB 1 9 TRP HZ3 . . 4.270 3.289 2.735 4.185 . 0 0 "[ . 1 . 2]" 1
14 1 2 TYR HB2 1 3 ASP H . . 4.820 3.995 3.929 4.461 . 0 0 "[ . 1 . 2]" 1
15 1 2 TYR HB3 1 3 ASP H . . 4.820 3.792 3.654 3.961 . 0 0 "[ . 1 . 2]" 1
16 1 2 TYR QD 1 4 PRO HA . . 3.760 3.717 3.451 3.760 . 0 0 "[ . 1 . 2]" 1
17 1 2 TYR QD 1 4 PRO QB . . 4.260 2.561 2.467 3.289 . 0 0 "[ . 1 . 2]" 1
18 1 2 TYR QD 1 4 PRO QD . . 5.010 2.181 1.983 2.277 . 0 0 "[ . 1 . 2]" 1
19 1 2 TYR QD 1 4 PRO QG . . 4.850 2.939 2.778 3.655 . 0 0 "[ . 1 . 2]" 1
20 1 2 TYR QD 1 9 TRP QB . . 5.040 4.394 4.035 5.022 . 0 0 "[ . 1 . 2]" 1
21 1 2 TYR QD 1 9 TRP HE1 . . 5.020 4.821 4.492 5.015 . 0 0 "[ . 1 . 2]" 1
22 1 2 TYR QD 1 9 TRP HE3 . . 4.450 3.079 2.799 4.190 . 0 0 "[ . 1 . 2]" 1
23 1 2 TYR QE 1 3 ASP H . . 4.370 3.731 3.608 4.172 . 0 0 "[ . 1 . 2]" 1
24 1 2 TYR QE 1 4 PRO HA . . 4.780 2.589 2.480 3.087 . 0 0 "[ . 1 . 2]" 1
25 1 2 TYR QE 1 4 PRO QB . . 3.220 2.286 2.114 3.226 0.006 20 0 "[ . 1 . 2]" 1
26 1 2 TYR QE 1 4 PRO QG . . 5.210 4.040 3.913 4.634 . 0 0 "[ . 1 . 2]" 1
27 1 2 TYR QE 1 9 TRP HA . . 4.410 3.252 1.999 4.042 . 0 0 "[ . 1 . 2]" 1
28 1 2 TYR QE 1 9 TRP HD1 . . 3.980 3.597 3.163 3.983 0.003 20 0 "[ . 1 . 2]" 1
29 1 2 TYR QE 1 9 TRP HE1 . . 4.680 3.279 2.854 3.855 . 0 0 "[ . 1 . 2]" 1
30 1 2 TYR QE 1 9 TRP HE3 . . 4.820 4.417 3.984 4.823 0.003 20 0 "[ . 1 . 2]" 1
31 1 2 TYR QE 1 9 TRP HZ3 . . 5.500 5.127 4.809 5.477 . 0 0 "[ . 1 . 2]" 1
32 1 3 ASP H 1 3 ASP HB2 . . 3.560 2.623 2.372 3.591 0.031 19 0 "[ . 1 . 2]" 1
33 1 3 ASP H 1 3 ASP QB . . 3.100 2.445 2.336 3.073 . 0 0 "[ . 1 . 2]" 1
34 1 3 ASP H 1 3 ASP HB3 . . 3.560 3.209 2.654 3.561 0.001 3 0 "[ . 1 . 2]" 1
35 1 3 ASP H 1 10 TYR QD . . 4.970 4.330 3.668 4.814 . 0 0 "[ . 1 . 2]" 1
36 1 3 ASP HA 1 4 PRO QD . . 3.250 2.030 2.017 2.043 . 0 0 "[ . 1 . 2]" 1
37 1 3 ASP QB 1 5 GLU H . . 4.620 3.995 3.658 4.467 . 0 0 "[ . 1 . 2]" 1
38 1 3 ASP QB 1 6 THR HB . . 4.520 3.698 2.481 4.520 . 0 0 "[ . 1 . 2]" 1
39 1 3 ASP QB 1 8 THR H . . 3.610 2.730 1.942 3.611 0.001 20 0 "[ . 1 . 2]" 1
40 1 3 ASP QB 1 8 THR HB . . 4.330 3.232 2.251 4.236 . 0 0 "[ . 1 . 2]" 1
41 1 3 ASP QB 1 10 TYR QD . . 4.660 2.868 2.016 4.151 . 0 0 "[ . 1 . 2]" 1
42 1 3 ASP QB 1 10 TYR QE . . 3.760 3.148 2.253 3.745 . 0 0 "[ . 1 . 2]" 1
43 1 4 PRO QD 1 5 GLU H . . 3.660 2.678 2.646 2.693 . 0 0 "[ . 1 . 2]" 1
44 1 5 GLU H 1 6 THR H . . 3.290 2.594 2.407 2.953 . 0 0 "[ . 1 . 2]" 1
45 1 6 THR H 1 6 THR MG . . 4.060 3.551 1.958 3.915 . 0 0 "[ . 1 . 2]" 1
46 1 6 THR H 1 7 GLY H . . 2.820 2.341 1.954 2.798 . 0 0 "[ . 1 . 2]" 1
47 1 6 THR HB 1 8 THR H . . 4.870 4.172 2.688 4.797 . 0 0 "[ . 1 . 2]" 1
48 1 6 THR MG 1 7 GLY H . . 4.750 3.291 1.942 4.155 . 0 0 "[ . 1 . 2]" 1
49 1 7 GLY H 1 8 THR H . . 3.440 2.406 1.921 2.954 . 0 0 "[ . 1 . 2]" 1
50 1 8 THR H 1 8 THR HB . . 3.610 3.112 2.684 3.609 . 0 0 "[ . 1 . 2]" 1
51 1 8 THR H 1 8 THR MG . . 4.510 3.865 2.286 4.052 . 0 0 "[ . 1 . 2]" 1
52 1 8 THR HA 1 9 TRP H . . 2.940 2.261 2.141 2.496 . 0 0 "[ . 1 . 2]" 1
53 1 8 THR HA 1 10 TYR H . . 5.500 4.851 3.833 5.476 . 0 0 "[ . 1 . 2]" 1
54 1 8 THR HB 1 9 TRP H . . 4.160 3.636 2.615 4.115 . 0 0 "[ . 1 . 2]" 1
55 1 8 THR HB 1 10 TYR H . . 5.020 3.933 3.002 5.020 . 0 0 "[ . 1 . 2]" 1
56 1 8 THR HB 1 10 TYR QD . . 4.930 2.892 2.003 4.674 . 0 0 "[ . 1 . 2]" 1
57 1 8 THR HB 1 10 TYR QE . . 4.390 2.928 2.121 4.221 . 0 0 "[ . 1 . 2]" 1
58 1 8 THR MG 1 9 TRP H . . 4.140 2.329 1.905 3.135 . 0 0 "[ . 1 . 2]" 1
59 1 8 THR MG 1 10 TYR H . . 4.820 3.512 1.920 4.820 . 0 0 "[ . 1 . 2]" 1
60 1 8 THR MG 1 10 TYR QE . . 4.660 3.484 1.974 4.660 . 0 0 "[ . 1 . 2]" 1
61 1 9 TRP H 1 9 TRP HB2 . . 3.750 2.313 2.118 2.537 . 0 0 "[ . 1 . 2]" 1
62 1 9 TRP H 1 9 TRP QB . . 3.040 2.279 2.084 2.492 . 0 0 "[ . 1 . 2]" 1
63 1 9 TRP H 1 9 TRP HB3 . . 3.750 3.483 3.010 3.654 . 0 0 "[ . 1 . 2]" 1
64 1 9 TRP H 1 9 TRP HD1 . . 4.740 3.677 2.891 4.615 . 0 0 "[ . 1 . 2]" 1
65 1 9 TRP H 1 9 TRP HE3 . . 5.370 5.304 5.057 5.370 . 0 0 "[ . 1 . 2]" 1
66 1 9 TRP HA 1 9 TRP HD1 . . 4.550 4.137 3.829 4.264 . 0 0 "[ . 1 . 2]" 1
67 1 9 TRP HA 1 9 TRP HE3 . . 3.930 2.852 2.643 3.286 . 0 0 "[ . 1 . 2]" 1
68 1 9 TRP HA 1 10 TYR QD . . 4.940 4.142 3.381 4.927 . 0 0 "[ . 1 . 2]" 1
69 1 9 TRP QB 1 9 TRP HD1 . . 3.330 2.528 2.495 2.571 . 0 0 "[ . 1 . 2]" 1
70 1 9 TRP QB 1 9 TRP HE3 . . 3.440 2.758 2.628 2.943 . 0 0 "[ . 1 . 2]" 1
71 1 9 TRP QB 1 10 TYR H . . 4.030 3.694 2.442 3.918 . 0 0 "[ . 1 . 2]" 1
72 1 9 TRP HB2 1 9 TRP HD1 . . 3.820 2.573 2.546 2.616 . 0 0 "[ . 1 . 2]" 1
73 1 9 TRP HB2 1 10 TYR H . . 4.660 4.349 3.154 4.653 . 0 0 "[ . 1 . 2]" 1
74 1 9 TRP HB3 1 9 TRP HD1 . . 3.820 3.699 3.580 3.774 . 0 0 "[ . 1 . 2]" 1
75 1 9 TRP HB3 1 10 TYR H . . 4.660 4.039 2.524 4.346 . 0 0 "[ . 1 . 2]" 1
76 1 10 TYR H 1 10 TYR QB . . 3.540 2.378 2.159 3.202 . 0 0 "[ . 1 . 2]" 1
77 1 10 TYR H 1 10 TYR QD . . 3.740 2.470 1.948 3.362 . 0 0 "[ . 1 . 2]" 1
78 1 10 TYR HA 1 10 TYR QD . . 3.640 3.063 2.382 3.684 0.044 19 0 "[ . 1 . 2]" 1
79 1 10 TYR HA 1 10 TYR QE . . 5.500 4.767 4.359 5.624 0.124 19 0 "[ . 1 . 2]" 1
stop_
save_
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