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 |
|
|
634679 |
6hvc   |
34319 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6hvc
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 49
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 220.249
_Distance_constraint_stats_list.Viol_max 0.904
_Distance_constraint_stats_list.Viol_rms 0.1405
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0449
_Distance_constraint_stats_list.Viol_average_violations_only 0.2447
_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 ASP 0.714 0.714 2 1 "[ + . 1]"
1 2 CYS 4.558 0.714 2 2 "[ + . -1]"
1 3 PHE 3.996 0.440 2 0 "[ . 1]"
1 4 TRP 12.397 0.904 8 10 [***-***+**]
1 6 TYR 11.337 0.904 8 10 [***-***+**]
1 7 CYS 0.114 0.059 8 0 "[ . 1]"
1 8 VAL 1.105 0.226 7 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 1 ASP HA 1 2 CYS H . . 2.710 2.352 2.174 3.424 0.714 2 1 "[ + . 1]" 1
2 1 2 CYS H 1 2 CYS HB2 . . 2.830 2.743 2.319 3.211 0.381 2 0 "[ . 1]" 1
3 1 2 CYS H 1 2 CYS HB3 . . 2.830 2.733 2.407 3.525 0.695 9 1 "[ . +1]" 1
4 1 2 CYS HA 1 2 CYS HB2 . . 2.830 2.553 2.435 3.081 0.251 9 0 "[ . 1]" 1
5 1 2 CYS HA 1 2 CYS HB3 . . 2.830 3.009 2.582 3.067 0.237 2 0 "[ . 1]" 1
6 1 2 CYS HA 1 3 PHE H . . 2.680 2.130 2.090 2.174 . 0 0 "[ . 1]" 1
7 1 2 CYS HA 1 3 PHE QD . . 7.620 4.568 3.694 5.993 . 0 0 "[ . 1]" 1
8 1 2 CYS HA 1 7 CYS HA . . 2.590 2.074 2.024 2.198 . 0 0 "[ . 1]" 1
9 1 2 CYS HA 1 8 VAL H . . 3.730 2.806 2.151 3.830 0.100 7 0 "[ . 1]" 1
10 1 2 CYS QB 1 7 CYS HA . . 5.390 3.017 2.660 3.406 . 0 0 "[ . 1]" 1
11 1 2 CYS QB 1 8 VAL H . . 6.380 4.140 3.675 4.907 . 0 0 "[ . 1]" 1
12 1 3 PHE H 1 3 PHE HB2 . . 4.140 3.610 2.615 4.078 . 0 0 "[ . 1]" 1
13 1 3 PHE H 1 3 PHE QB . . 3.600 2.984 2.315 3.354 . 0 0 "[ . 1]" 1
14 1 3 PHE H 1 3 PHE HB3 . . 4.140 3.272 2.430 3.789 . 0 0 "[ . 1]" 1
15 1 3 PHE H 1 4 TRP QB . . 6.380 5.892 5.832 5.984 . 0 0 "[ . 1]" 1
16 1 3 PHE H 1 6 TYR H . . 3.300 3.640 3.566 3.740 0.440 2 0 "[ . 1]" 1
17 1 3 PHE H 1 7 CYS HA . . 3.670 2.979 2.602 3.295 . 0 0 "[ . 1]" 1
18 1 3 PHE HA 1 3 PHE HB2 . . 2.960 2.542 2.408 3.092 0.132 3 0 "[ . 1]" 1
19 1 3 PHE HA 1 3 PHE QB . . 2.730 2.272 2.160 2.487 . 0 0 "[ . 1]" 1
20 1 3 PHE HA 1 3 PHE HB3 . . 2.960 2.627 2.372 3.088 0.128 1 0 "[ . 1]" 1
21 1 3 PHE HA 1 4 TRP H . . 2.900 2.511 2.310 2.646 . 0 0 "[ . 1]" 1
22 1 3 PHE QD 1 4 TRP H . . 7.000 3.019 2.246 3.800 . 0 0 "[ . 1]" 1
23 1 3 PHE QD 1 8 VAL QG . . 9.740 6.140 4.594 8.222 . 0 0 "[ . 1]" 1
24 1 3 PHE QE 1 8 VAL QG . . 9.710 6.364 5.399 9.822 0.112 10 0 "[ . 1]" 1
25 1 4 TRP H 1 4 TRP HB2 . . 2.960 2.564 2.523 2.609 . 0 0 "[ . 1]" 1
26 1 4 TRP H 1 4 TRP QB . . 2.700 2.252 2.240 2.264 . 0 0 "[ . 1]" 1
27 1 4 TRP H 1 4 TRP HB3 . . 2.960 2.495 2.458 2.513 . 0 0 "[ . 1]" 1
28 1 4 TRP H 1 4 TRP HD1 . . 4.970 5.032 4.983 5.075 0.105 5 0 "[ . 1]" 1
29 1 4 TRP HA 1 4 TRP HD1 . . 4.850 4.877 4.841 4.903 0.053 10 0 "[ . 1]" 1
30 1 4 TRP HA 1 4 TRP HE3 . . 3.550 2.234 2.180 2.300 . 0 0 "[ . 1]" 1
31 1 4 TRP HA 1 6 TYR H . . 3.390 4.166 4.050 4.294 0.904 8 10 [***-***+**] 1
32 1 4 TRP HB2 1 4 TRP HD1 . . 3.830 3.564 3.498 3.634 . 0 0 "[ . 1]" 1
33 1 4 TRP HB2 1 4 TRP HE3 . . 3.790 3.139 3.046 3.198 . 0 0 "[ . 1]" 1
34 1 4 TRP HB3 1 4 TRP HD1 . . 3.830 2.544 2.516 2.579 . 0 0 "[ . 1]" 1
35 1 4 TRP HB3 1 4 TRP HE3 . . 3.790 4.163 4.133 4.185 0.395 10 0 "[ . 1]" 1
36 1 6 TYR H 1 6 TYR HB2 . . 3.730 3.426 3.367 3.556 . 0 0 "[ . 1]" 1
37 1 6 TYR H 1 6 TYR QB . . 3.400 2.825 2.723 2.927 . 0 0 "[ . 1]" 1
38 1 6 TYR H 1 6 TYR HB3 . . 3.730 3.014 2.866 3.169 . 0 0 "[ . 1]" 1
39 1 6 TYR H 1 7 CYS H . . 4.010 3.864 3.557 4.069 0.059 8 0 "[ . 1]" 1
40 1 6 TYR HA 1 6 TYR HB2 . . 3.080 2.540 2.462 2.591 . 0 0 "[ . 1]" 1
41 1 6 TYR HA 1 6 TYR HB3 . . 3.080 3.087 3.080 3.092 0.012 2 0 "[ . 1]" 1
42 1 6 TYR HA 1 7 CYS H . . 2.960 2.233 2.189 2.300 . 0 0 "[ . 1]" 1
43 1 6 TYR QD 1 8 VAL QG . . 9.760 3.503 2.282 4.079 . 0 0 "[ . 1]" 1
44 1 6 TYR QE 1 8 VAL HA . . 7.630 5.047 4.879 5.460 . 0 0 "[ . 1]" 1
45 1 6 TYR QE 1 8 VAL QG . . 9.750 2.949 2.340 3.361 . 0 0 "[ . 1]" 1
46 1 7 CYS HA 1 8 VAL H . . 2.770 2.304 2.102 2.496 . 0 0 "[ . 1]" 1
47 1 7 CYS HA 1 8 VAL QG . . 7.620 4.208 3.877 4.423 . 0 0 "[ . 1]" 1
48 1 8 VAL H 1 8 VAL HB . . 3.860 3.267 2.969 4.086 0.226 7 0 "[ . 1]" 1
49 1 8 VAL HA 1 8 VAL HB . . 2.960 2.836 2.464 3.075 0.115 4 0 "[ . 1]" 1
stop_
save_
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