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 |
|
|
626774 |
5xes   |
36074 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xes
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 54
_Distance_constraint_stats_list.Viol_count 292
_Distance_constraint_stats_list.Viol_total 1475.343
_Distance_constraint_stats_list.Viol_max 1.849
_Distance_constraint_stats_list.Viol_rms 0.2149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0683
_Distance_constraint_stats_list.Viol_average_violations_only 0.2526
_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 THR 25.926 1.849 9 14 "[** ****+* -* *** *]"
1 2 VAL 36.622 1.849 9 15 "[** -***+**** *** *]"
1 3 TYR 5.355 0.510 6 1 "[ .+ 1 . 2]"
1 4 VAL 14.484 0.727 7 6 "[ . +* -* . ** 2]"
1 5 TYR 9.000 0.507 5 1 "[ + 1 . 2]"
1 6 SER 5.168 0.510 6 1 "[ .+ 1 . 2]"
1 7 ARG 18.609 0.727 7 20 [******+**-**********]
1 8 VAL 19.729 0.537 18 20 [******-**********+**]
1 9 LYS 5.108 0.215 15 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 THR H1 1 1 THR HB . . 3.300 3.023 2.603 3.288 . 0 0 "[ . 1 . 2]" 1
2 1 1 THR H1 1 1 THR MG . . 3.800 3.589 2.472 3.785 . 0 0 "[ . 1 . 2]" 1
3 1 1 THR H1 1 2 VAL H . . 2.800 3.963 2.394 4.649 1.849 9 14 "[** ****+* -* *** *]" 1
4 1 1 THR HA 1 2 VAL H . . 3.600 2.898 2.231 3.572 . 0 0 "[ . 1 . 2]" 1
5 1 1 THR HB 1 4 VAL H . . 4.600 3.342 2.256 4.997 0.397 3 0 "[ . 1 . 2]" 1
6 1 2 VAL H 1 2 VAL HB . . 3.500 3.011 2.860 3.610 0.110 9 0 "[ . 1 . 2]" 1
7 1 2 VAL H 1 2 VAL MG1 . . 3.800 3.525 2.389 3.798 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL H 1 2 VAL MG2 . . 3.600 1.961 1.848 2.002 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL H 1 3 TYR H . . 2.800 2.655 2.569 2.905 0.105 18 0 "[ . 1 . 2]" 1
10 1 2 VAL HA 1 3 TYR H . . 3.700 3.567 3.554 3.570 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL HA 1 4 VAL H . . 4.200 4.353 4.147 4.925 0.725 17 2 "[ . 1- . + 2]" 1
12 1 2 VAL HA 1 5 TYR H . . 4.300 3.633 3.458 4.444 0.144 11 0 "[ . 1 . 2]" 1
13 1 2 VAL HB 1 3 TYR H . . 3.200 2.306 2.035 3.383 0.183 9 0 "[ . 1 . 2]" 1
14 1 2 VAL MG1 1 5 TYR H . . 5.300 4.881 4.678 5.545 0.245 11 0 "[ . 1 . 2]" 1
15 1 2 VAL MG2 1 3 TYR H . . 3.100 2.891 1.870 3.147 0.047 7 0 "[ . 1 . 2]" 1
16 1 2 VAL MG2 1 5 TYR H . . 4.800 5.149 4.894 5.307 0.507 5 1 "[ + 1 . 2]" 1
17 1 3 TYR H 1 3 TYR QB . . 3.700 2.216 2.044 2.615 . 0 0 "[ . 1 . 2]" 1
18 1 3 TYR H 1 4 VAL H . . 2.800 2.643 2.197 2.971 0.171 17 0 "[ . 1 . 2]" 1
19 1 3 TYR HA 1 4 VAL H . . 3.500 3.498 3.466 3.568 0.068 17 0 "[ . 1 . 2]" 1
20 1 3 TYR HA 1 6 SER H . . 3.200 3.352 3.017 3.710 0.510 6 1 "[ .+ 1 . 2]" 1
21 1 3 TYR QB 1 4 VAL H . . 3.300 2.793 2.414 2.964 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL H 1 4 VAL HB . . 3.500 2.487 2.455 2.697 . 0 0 "[ . 1 . 2]" 1
23 1 4 VAL H 1 4 VAL MG1 . . 3.600 3.756 3.753 3.757 0.157 14 0 "[ . 1 . 2]" 1
24 1 4 VAL H 1 4 VAL MG2 . . 3.600 2.264 1.910 2.434 . 0 0 "[ . 1 . 2]" 1
25 1 4 VAL H 1 5 TYR H . . 2.800 2.551 2.515 2.692 . 0 0 "[ . 1 . 2]" 1
26 1 4 VAL HA 1 5 TYR H . . 3.500 3.486 3.446 3.501 0.001 6 0 "[ . 1 . 2]" 1
27 1 4 VAL HA 1 7 ARG H . . 3.700 3.986 3.614 4.427 0.727 7 4 "[ . +* - . * 2]" 1
28 1 4 VAL HB 1 5 TYR H . . 3.300 2.897 2.836 3.043 . 0 0 "[ . 1 . 2]" 1
29 1 5 TYR H 1 5 TYR QB . . 3.400 2.196 2.073 2.303 . 0 0 "[ . 1 . 2]" 1
30 1 5 TYR H 1 6 SER H . . 2.800 2.367 2.236 2.595 . 0 0 "[ . 1 . 2]" 1
31 1 5 TYR HA 1 6 SER H . . 3.300 3.382 3.381 3.382 0.082 17 0 "[ . 1 . 2]" 1
32 1 5 TYR QB 1 6 SER H . . 3.300 3.166 3.141 3.186 . 0 0 "[ . 1 . 2]" 1
33 1 6 SER H 1 6 SER QB . . 3.000 2.255 2.050 2.525 . 0 0 "[ . 1 . 2]" 1
34 1 6 SER H 1 7 ARG H . . 2.800 2.497 2.222 2.642 . 0 0 "[ . 1 . 2]" 1
35 1 6 SER HA 1 7 ARG H . . 3.400 3.415 3.414 3.416 0.016 14 0 "[ . 1 . 2]" 1
36 1 6 SER QB 1 7 ARG H . . 3.300 3.075 3.049 3.130 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG H 1 7 ARG QB . . 3.000 2.407 2.302 2.801 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG H 1 7 ARG QD . . 4.300 3.638 3.305 4.126 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG H 1 7 ARG QG . . 3.400 2.352 2.036 2.499 . 0 0 "[ . 1 . 2]" 1
40 1 7 ARG H 1 8 VAL H . . 2.800 2.595 2.208 2.757 . 0 0 "[ . 1 . 2]" 1
41 1 7 ARG HA 1 8 VAL H . . 3.400 3.485 3.478 3.487 0.087 20 0 "[ . 1 . 2]" 1
42 1 7 ARG QB 1 8 VAL H . . 3.000 3.535 3.529 3.537 0.537 18 20 [******-**********+**] 1
43 1 7 ARG QG 1 8 VAL H . . 3.400 2.188 2.072 2.293 . 0 0 "[ . 1 . 2]" 1
44 1 8 VAL H 1 8 VAL HB . . 3.000 2.581 2.461 2.698 . 0 0 "[ . 1 . 2]" 1
45 1 8 VAL H 1 8 VAL MG1 . . 3.600 3.755 3.752 3.757 0.157 7 0 "[ . 1 . 2]" 1
46 1 8 VAL H 1 8 VAL MG2 . . 3.600 2.176 1.937 2.436 . 0 0 "[ . 1 . 2]" 1
47 1 8 VAL H 1 9 LYS H . . 2.800 2.838 2.709 2.971 0.171 7 0 "[ . 1 . 2]" 1
48 1 8 VAL HA 1 9 LYS H . . 3.400 3.529 3.497 3.561 0.161 13 0 "[ . 1 . 2]" 1
49 1 8 VAL HB 1 9 LYS H . . 3.000 2.408 1.995 2.825 . 0 0 "[ . 1 . 2]" 1
50 1 8 VAL MG1 1 9 LYS H . . 3.800 3.208 2.615 3.800 . 0 0 "[ . 1 . 2]" 1
51 1 8 VAL MG2 1 9 LYS H . . 3.800 3.702 3.632 3.790 . 0 0 "[ . 1 . 2]" 1
52 1 9 LYS H 1 9 LYS QB . . 3.000 2.723 2.128 3.215 0.215 15 0 "[ . 1 . 2]" 1
53 1 9 LYS H 1 9 LYS QD . . 3.800 3.278 2.116 3.737 . 0 0 "[ . 1 . 2]" 1
54 1 9 LYS H 1 9 LYS QG . . 3.600 2.430 1.963 3.291 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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