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 |
|
|
620393 |
5t6v   |
30168 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5t6v
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 20
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 272.941
_Distance_constraint_stats_list.Viol_max 0.731
_Distance_constraint_stats_list.Viol_rms 0.0868
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0341
_Distance_constraint_stats_list.Viol_average_violations_only 0.1533
_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 THR 0.130 0.094 5 0 "[ . 1 . 2]"
1 3 CYS 0.914 0.501 18 1 "[ . 1 . + 2]"
1 4 CYS 1.937 0.731 15 2 "[ . 1 + - 2]"
1 5 GLY 1.273 0.161 6 0 "[ . 1 . 2]"
1 6 TYR 5.383 0.290 16 0 "[ . 1 . 2]"
1 7 ARG 3.980 0.290 16 0 "[ . 1 . 2]"
1 8 MET 0.327 0.190 14 0 "[ . 1 . 2]"
1 9 CYS 2.327 0.525 13 1 "[ . 1 + . 2]"
1 10 VAL 0.009 0.009 15 0 "[ . 1 . 2]"
1 11 PRO 3.674 0.321 15 0 "[ . 1 . 2]"
1 12 CYS 4.697 0.731 15 1 "[ . 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 2 THR HG1 1 3 CYS HA 4.500 . 5.500 4.220 3.606 4.976 . 0 0 "[ . 1 . 2]" 1
2 1 2 THR HG1 1 6 TYR H 3.500 . 4.500 3.404 2.075 4.594 0.094 5 0 "[ . 1 . 2]" 1
3 1 3 CYS HA 1 10 VAL QG 4.500 . 6.500 5.030 3.665 6.011 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS HB2 1 4 CYS H 4.500 . 4.500 2.609 2.059 3.337 . 0 0 "[ . 1 . 2]" 1
5 1 3 CYS HB2 1 4 CYS HA 4.500 . 4.500 4.341 3.902 5.001 0.501 18 1 "[ . 1 . + 2]" 1
6 1 3 CYS HB3 1 4 CYS H 4.500 . 4.500 3.787 2.828 4.279 . 0 0 "[ . 1 . 2]" 1
7 1 4 CYS HB2 1 12 CYS HA 3.500 . 3.500 3.385 2.478 4.231 0.731 15 1 "[ . 1 + 2]" 1
8 1 4 CYS HB3 1 5 GLY H 3.500 . 3.500 3.055 2.468 3.498 . 0 0 "[ . 1 . 2]" 1
9 1 5 GLY HA3 1 6 TYR H 3.500 . 3.500 3.559 3.449 3.661 0.161 6 0 "[ . 1 . 2]" 1
10 1 6 TYR H 1 6 TYR QB 3.500 . 4.500 2.713 2.546 2.845 . 0 0 "[ . 1 . 2]" 1
11 1 6 TYR H 1 7 ARG HA 3.500 . 3.500 3.699 3.552 3.790 0.290 16 0 "[ . 1 . 2]" 1
12 1 6 TYR HA 1 6 TYR QD 3.500 . 5.500 2.814 2.429 3.216 . 0 0 "[ . 1 . 2]" 1
13 1 8 MET H 1 8 MET ME 2.700 . 3.700 3.361 2.447 3.890 0.190 14 0 "[ . 1 . 2]" 1
14 1 8 MET QB 1 9 CYS H 4.500 . 5.500 2.607 1.978 3.543 . 0 0 "[ . 1 . 2]" 1
15 1 9 CYS H 1 9 CYS HB2 2.700 . 2.700 2.631 2.141 3.225 0.525 13 1 "[ . 1 + . 2]" 1
16 1 9 CYS H 1 9 CYS HB3 3.500 . 3.500 3.019 2.531 3.672 0.172 5 0 "[ . 1 . 2]" 1
17 1 9 CYS HA 1 10 VAL H 2.700 . 2.700 2.443 2.093 2.709 0.009 15 0 "[ . 1 . 2]" 1
18 1 10 VAL QG 1 11 PRO HD2 4.500 . 6.500 4.497 4.006 4.843 . 0 0 "[ . 1 . 2]" 1
19 1 11 PRO HB2 1 12 CYS HA 4.500 . 4.500 4.119 3.887 4.402 . 0 0 "[ . 1 . 2]" 1
20 1 11 PRO HB3 1 12 CYS HA 4.500 . 4.500 4.684 4.587 4.821 0.321 15 0 "[ . 1 . 2]" 1
stop_
save_
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