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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613752 |
5l34   |
30152 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5l34
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 73
_Distance_constraint_stats_list.Viol_count 130
_Distance_constraint_stats_list.Viol_total 356.881
_Distance_constraint_stats_list.Viol_max 0.578
_Distance_constraint_stats_list.Viol_rms 0.0682
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0122
_Distance_constraint_stats_list.Viol_average_violations_only 0.1373
_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 CYS 0.387 0.038 17 0 "[ . 1 . 2]"
1 2 ARG 16.077 0.578 2 20 [*+*************-****]
1 3 DTR 14.841 0.578 2 20 [*+*************-****]
1 4 THR 1.173 0.097 16 0 "[ . 1 . 2]"
1 5 PRO 0.963 0.050 11 0 "[ . 1 . 2]"
1 6 VAL 0.104 0.021 9 0 "[ . 1 . 2]"
1 7 CYS 0.010 0.004 16 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 CYS QB 1 2 ARG H . . 3.350 3.026 2.480 3.340 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HB2 1 2 ARG H . . 3.850 3.304 2.509 3.865 0.015 2 0 "[ . 1 . 2]" 1
3 1 1 CYS HB3 1 2 ARG H . . 3.850 3.764 3.410 3.888 0.038 17 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 2 ARG HB2 . . 3.980 2.341 2.310 2.409 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG H 1 2 ARG QB . . 3.480 2.235 2.214 2.283 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG H 1 2 ARG HB3 . . 3.980 2.832 2.825 2.840 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG H 1 2 ARG HD2 . . 5.500 5.432 5.399 5.504 0.004 15 0 "[ . 1 . 2]" 1
8 1 2 ARG H 1 2 ARG HE . . 5.500 5.432 5.375 5.476 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG H 1 2 ARG QG . . 4.470 4.047 4.036 4.067 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG H 1 3 DTR H . . 4.820 4.306 4.286 4.339 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG HA 1 2 ARG HD2 . . 5.210 3.369 3.342 3.403 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG HA 1 2 ARG HD3 . . 5.020 2.489 2.462 2.522 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG HA 1 2 ARG HE . . 5.310 4.710 4.683 4.739 . 0 0 "[ . 1 . 2]" 1
14 1 2 ARG HA 1 3 DTR H . . 2.720 2.831 2.801 2.856 0.136 10 0 "[ . 1 . 2]" 1
15 1 2 ARG HA 1 3 DTR HD1 . . 4.880 5.446 5.430 5.458 0.578 2 20 [*+*************-****] 1
16 1 2 ARG QB 1 2 ARG HD2 . . 3.550 3.388 3.385 3.390 . 0 0 "[ . 1 . 2]" 1
17 1 2 ARG QB 1 2 ARG HD3 . . 3.480 2.303 2.301 2.305 . 0 0 "[ . 1 . 2]" 1
18 1 2 ARG QB 1 3 DTR H . . 3.920 2.231 2.186 2.290 . 0 0 "[ . 1 . 2]" 1
19 1 2 ARG QB 1 3 DTR HD1 . . 4.650 3.496 3.454 3.533 . 0 0 "[ . 1 . 2]" 1
20 1 2 ARG HB2 1 2 ARG HD2 . . 4.120 3.566 3.562 3.569 . 0 0 "[ . 1 . 2]" 1
21 1 2 ARG HB2 1 2 ARG HD3 . . 4.030 2.332 2.329 2.334 . 0 0 "[ . 1 . 2]" 1
22 1 2 ARG HB2 1 2 ARG HE . . 4.540 3.092 3.029 3.140 . 0 0 "[ . 1 . 2]" 1
23 1 2 ARG HB2 1 3 DTR H . . 4.640 3.457 3.429 3.492 . 0 0 "[ . 1 . 2]" 1
24 1 2 ARG HB2 1 3 DTR HD1 . . 5.420 4.946 4.909 4.982 . 0 0 "[ . 1 . 2]" 1
25 1 2 ARG HB3 1 2 ARG HD2 . . 4.120 4.226 4.226 4.228 0.108 7 0 "[ . 1 . 2]" 1
26 1 2 ARG HB3 1 2 ARG HD3 . . 4.030 3.571 3.569 3.575 . 0 0 "[ . 1 . 2]" 1
27 1 2 ARG HB3 1 2 ARG HE . . 4.540 3.729 3.675 3.778 . 0 0 "[ . 1 . 2]" 1
28 1 2 ARG HB3 1 3 DTR H . . 4.640 2.259 2.211 2.321 . 0 0 "[ . 1 . 2]" 1
29 1 2 ARG HB3 1 3 DTR HD1 . . 5.420 3.575 3.529 3.614 . 0 0 "[ . 1 . 2]" 1
30 1 2 ARG HD2 1 3 DTR HE1 . . 4.730 3.635 3.573 3.702 . 0 0 "[ . 1 . 2]" 1
31 1 2 ARG HD2 1 3 DTR HZ2 . . 4.980 3.280 3.223 3.352 . 0 0 "[ . 1 . 2]" 1
32 1 2 ARG HD3 1 3 DTR HE1 . . 5.060 4.847 4.803 4.886 . 0 0 "[ . 1 . 2]" 1
33 1 2 ARG HE 1 3 DTR HD1 . . 4.690 4.624 4.609 4.635 . 0 0 "[ . 1 . 2]" 1
34 1 2 ARG HE 1 3 DTR HE1 . . 5.130 3.426 3.384 3.484 . 0 0 "[ . 1 . 2]" 1
35 1 2 ARG QG 1 3 DTR H . . 4.270 1.659 1.650 1.665 . 0 0 "[ . 1 . 2]" 1
36 1 2 ARG QG 1 3 DTR HD1 . . 4.390 2.723 2.708 2.738 . 0 0 "[ . 1 . 2]" 1
37 1 2 ARG QG 1 3 DTR HE1 . . 5.270 2.364 2.356 2.372 . 0 0 "[ . 1 . 2]" 1
38 1 3 DTR H 1 3 DTR HB3 . . 3.830 3.058 3.046 3.067 . 0 0 "[ . 1 . 2]" 1
39 1 3 DTR H 1 3 DTR HD1 . . 3.950 2.839 2.809 2.881 . 0 0 "[ . 1 . 2]" 1
40 1 3 DTR H 1 3 DTR HE3 . . 4.880 3.778 3.714 3.827 . 0 0 "[ . 1 . 2]" 1
41 1 3 DTR H 1 4 THR H . . 3.810 2.694 2.681 2.729 . 0 0 "[ . 1 . 2]" 1
42 1 3 DTR H 1 4 THR MG . . 5.500 4.963 4.193 5.597 0.097 16 0 "[ . 1 . 2]" 1
43 1 3 DTR HA 1 3 DTR HD1 . . 4.560 4.056 4.033 4.086 . 0 0 "[ . 1 . 2]" 1
44 1 3 DTR HB2 1 3 DTR HD1 . . 3.830 3.732 3.722 3.739 . 0 0 "[ . 1 . 2]" 1
45 1 3 DTR HB2 1 3 DTR HE3 . . 3.820 2.763 2.744 2.785 . 0 0 "[ . 1 . 2]" 1
46 1 3 DTR HB3 1 3 DTR HD1 . . 3.310 2.571 2.566 2.577 . 0 0 "[ . 1 . 2]" 1
47 1 3 DTR HE3 1 4 THR MG . . 5.340 4.487 4.314 4.627 . 0 0 "[ . 1 . 2]" 1
48 1 3 DTR HE3 1 5 PRO QD . . 4.990 2.322 2.316 2.331 . 0 0 "[ . 1 . 2]" 1
49 1 3 DTR HH2 1 5 PRO HA . . 4.640 4.665 4.646 4.683 0.043 15 0 "[ . 1 . 2]" 1
50 1 3 DTR HH2 1 5 PRO QB . . 4.350 3.311 3.299 3.324 . 0 0 "[ . 1 . 2]" 1
51 1 3 DTR HH2 1 5 PRO QD . . 5.300 4.645 4.639 4.650 . 0 0 "[ . 1 . 2]" 1
52 1 3 DTR HZ3 1 4 THR HA . . 4.900 4.270 4.234 4.297 . 0 0 "[ . 1 . 2]" 1
53 1 3 DTR HZ3 1 5 PRO HA . . 5.410 3.660 3.637 3.685 . 0 0 "[ . 1 . 2]" 1
54 1 3 DTR HZ3 1 5 PRO QB . . 5.180 2.306 2.296 2.311 . 0 0 "[ . 1 . 2]" 1
55 1 3 DTR HZ3 1 5 PRO QD . . 4.190 2.310 2.301 2.317 . 0 0 "[ . 1 . 2]" 1
56 1 4 THR H 1 4 THR MG . . 4.100 3.103 2.207 3.784 . 0 0 "[ . 1 . 2]" 1
57 1 4 THR H 1 5 PRO QD . . 5.350 3.794 3.760 3.822 . 0 0 "[ . 1 . 2]" 1
58 1 4 THR HA 1 4 THR MG . . 3.300 2.554 2.133 3.158 . 0 0 "[ . 1 . 2]" 1
59 1 4 THR HA 1 5 PRO QD . . 3.230 2.078 2.072 2.082 . 0 0 "[ . 1 . 2]" 1
60 1 4 THR HB 1 5 PRO QD . . 3.800 3.731 3.416 3.850 0.050 11 0 "[ . 1 . 2]" 1
61 1 4 THR HB 1 6 VAL H . . 4.570 3.203 2.502 4.216 . 0 0 "[ . 1 . 2]" 1
62 1 4 THR MG 1 6 VAL H . . 4.400 3.616 3.466 4.223 . 0 0 "[ . 1 . 2]" 1
63 1 4 THR MG 1 7 CYS H . . 5.030 3.786 2.796 5.016 . 0 0 "[ . 1 . 2]" 1
64 1 5 PRO QB 1 6 VAL H . . 3.890 3.886 3.848 3.911 0.021 9 0 "[ . 1 . 2]" 1
65 1 5 PRO QD 1 6 VAL H . . 4.070 3.035 2.911 3.130 . 0 0 "[ . 1 . 2]" 1
66 1 6 VAL H 1 6 VAL HB . . 3.480 2.831 2.446 3.288 . 0 0 "[ . 1 . 2]" 1
67 1 6 VAL H 1 6 VAL MG1 . . 3.230 2.203 1.911 2.526 . 0 0 "[ . 1 . 2]" 1
68 1 6 VAL H 1 7 CYS H . . 4.170 2.006 1.795 2.256 . 0 0 "[ . 1 . 2]" 1
69 1 6 VAL HA 1 6 VAL MG2 . . 2.720 2.260 2.170 2.422 . 0 0 "[ . 1 . 2]" 1
70 1 6 VAL HB 1 7 CYS H . . 4.250 4.019 3.752 4.254 0.004 16 0 "[ . 1 . 2]" 1
71 1 6 VAL MG1 1 7 CYS H . . 4.020 2.278 1.927 2.985 . 0 0 "[ . 1 . 2]" 1
72 1 6 VAL MG1 1 7 CYS HA . . 4.270 3.294 2.928 3.769 . 0 0 "[ . 1 . 2]" 1
73 1 7 CYS H 1 7 CYS QB . . 3.310 2.281 2.067 3.020 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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