NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_dress | stage | program | type | subtype | subsubtype |
|
|
369923 |
1bjb   |
cing | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bjb
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 36
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 46.572
_Distance_constraint_stats_list.Viol_max 0.247
_Distance_constraint_stats_list.Viol_rms 0.0272
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0066
_Distance_constraint_stats_list.Viol_average_violations_only 0.0875
_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 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 4 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 5 ARG 0.513 0.097 4 0 "[ . 1 ]"
1 6 HIS 0.291 0.117 12 0 "[ . 1 ]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 10 TYR 0.000 0.000 . 0 "[ . 1 ]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 12 VAL 0.691 0.177 6 0 "[ . 1 ]"
1 13 HIS 0.776 0.177 6 0 "[ . 1 ]"
1 14 HIS 1.746 0.247 13 0 "[ . 1 ]"
1 15 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 18 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 19 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 20 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 21 ALA 0.000 0.000 . 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 ALA MB 1 4 PHE QD 0.000 . 6.400 2.973 2.101 4.801 . 0 0 "[ . 1 ]" 1
2 1 4 PHE QD 1 5 ARG QG 0.000 . 7.200 4.509 3.103 5.635 . 0 0 "[ . 1 ]" 1
3 1 5 ARG HA 1 5 ARG HE 0.000 . 4.200 3.991 2.335 4.297 0.097 4 0 "[ . 1 ]" 1
4 1 5 ARG QB 1 5 ARG HE 0.000 . 4.400 2.573 1.891 3.775 . 0 0 "[ . 1 ]" 1
5 1 6 HIS HA 1 6 HIS HD2 0.000 . 3.400 3.008 2.259 3.517 0.117 12 0 "[ . 1 ]" 1
6 1 9 GLY QA 1 10 TYR QD 0.000 . 7.200 3.791 3.028 4.788 . 0 0 "[ . 1 ]" 1
7 1 10 TYR QD 1 11 GLU HA 0.000 . 5.400 4.089 3.055 4.713 . 0 0 "[ . 1 ]" 1
8 1 10 TYR QD 1 11 GLU QB 0.000 . 8.000 4.693 3.631 5.237 . 0 0 "[ . 1 ]" 1
9 1 10 TYR QD 1 11 GLU QG 0.000 . 7.200 4.724 3.045 5.693 . 0 0 "[ . 1 ]" 1
10 1 10 TYR QD 1 12 VAL MG1 0.000 . 7.200 4.737 4.306 5.407 . 0 0 "[ . 1 ]" 1
11 1 10 TYR QD 1 12 VAL MG2 0.000 . 6.400 2.732 2.105 4.116 . 0 0 "[ . 1 ]" 1
12 1 10 TYR QE 1 11 GLU HA 0.000 . 7.000 4.827 3.776 6.055 . 0 0 "[ . 1 ]" 1
13 1 10 TYR QE 1 12 VAL HA 0.000 . 6.400 4.095 2.113 5.244 . 0 0 "[ . 1 ]" 1
14 1 10 TYR QE 1 12 VAL MG1 0.000 . 7.200 3.713 3.345 4.435 . 0 0 "[ . 1 ]" 1
15 1 10 TYR QE 1 12 VAL MG2 0.000 . 6.400 2.511 2.021 3.969 . 0 0 "[ . 1 ]" 1
16 1 12 VAL HA 1 13 HIS HD2 0.000 . 5.000 3.880 3.193 4.477 . 0 0 "[ . 1 ]" 1
17 1 12 VAL HB 1 13 HIS HD2 0.000 . 4.200 4.168 3.944 4.377 0.177 6 0 "[ . 1 ]" 1
18 1 12 VAL MG1 1 13 HIS HD2 0.000 . 5.700 4.585 4.419 4.719 . 0 0 "[ . 1 ]" 1
19 1 12 VAL MG1 1 14 HIS HD2 0.000 . 4.200 2.625 2.198 3.221 . 0 0 "[ . 1 ]" 1
20 1 12 VAL MG1 1 15 GLN QE 0.000 . 5.900 2.594 2.013 3.470 . 0 0 "[ . 1 ]" 1
21 1 12 VAL MG2 1 13 HIS HD2 0.000 . 5.700 4.681 4.480 4.779 . 0 0 "[ . 1 ]" 1
22 1 12 VAL MG2 1 14 HIS HD2 0.000 . 5.700 4.810 4.690 4.973 . 0 0 "[ . 1 ]" 1
23 1 12 VAL MG2 1 15 GLN QE 0.000 . 5.900 3.553 2.129 4.130 . 0 0 "[ . 1 ]" 1
24 1 13 HIS HA 1 13 HIS HD2 0.000 . 3.400 3.123 2.658 3.461 0.061 3 0 "[ . 1 ]" 1
25 1 14 HIS HA 1 14 HIS HD2 0.000 . 3.400 3.525 3.457 3.647 0.247 13 0 "[ . 1 ]" 1
26 1 15 GLN QB 1 19 PHE QD 0.000 . 7.200 3.806 3.372 4.257 . 0 0 "[ . 1 ]" 1
27 1 15 GLN QG 1 19 PHE QD 0.000 . 7.200 5.442 4.666 5.820 . 0 0 "[ . 1 ]" 1
28 1 16 GLU QB 1 19 PHE QD 0.000 . 7.200 4.298 4.096 4.568 . 0 0 "[ . 1 ]" 1
29 1 16 GLU QG 1 19 PHE QD 0.000 . 8.000 3.508 3.000 4.066 . 0 0 "[ . 1 ]" 1
30 1 17 LEU HA 1 19 PHE QD 0.000 . 5.400 5.113 4.857 5.330 . 0 0 "[ . 1 ]" 1
31 1 17 LEU HA 1 20 PHE QD 0.000 . 5.400 3.950 3.472 4.934 . 0 0 "[ . 1 ]" 1
32 1 17 LEU QD 1 20 PHE QD 0.000 . 7.200 3.995 2.962 4.805 . 0 0 "[ . 1 ]" 1
33 1 18 VAL MG1 1 19 PHE QD 0.000 . 6.400 3.924 3.356 4.924 . 0 0 "[ . 1 ]" 1
34 1 18 VAL MG2 1 19 PHE QD 0.000 . 7.200 5.001 4.427 5.594 . 0 0 "[ . 1 ]" 1
35 1 20 PHE QD 1 21 ALA HA 0.000 . 6.200 3.493 2.691 3.928 . 0 0 "[ . 1 ]" 1
36 1 20 PHE QD 1 21 ALA MB 0.000 . 6.400 3.365 2.768 3.915 . 0 0 "[ . 1 ]" 1
stop_
save_
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