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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622679 |
5ojt   |
34165 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ojt
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 23
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 111.468
_Distance_constraint_stats_list.Viol_max 0.657
_Distance_constraint_stats_list.Viol_rms 0.1454
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0485
_Distance_constraint_stats_list.Viol_average_violations_only 0.2933
_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 ARG 4.882 0.520 4 5 "[** +. - *]"
1 3 ALA 4.882 0.520 4 5 "[** +. - *]"
1 5 ARG 0.269 0.066 9 0 "[ . 1]"
1 7 HIS 5.996 0.657 7 5 "[ ** .-+ *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 ARG H 1 2 ARG QG . . 4.760 3.137 2.808 3.322 . 0 0 "[ . 1]" 1
2 1 2 ARG H 1 3 ALA H . . 3.240 2.657 2.428 2.989 . 0 0 "[ . 1]" 1
3 1 2 ARG HA 1 3 ALA H . . 3.020 3.508 3.453 3.540 0.520 4 5 "[** +. - *]" 1
4 1 2 ARG HA 1 3 ALA MB . . 6.310 4.875 4.809 4.922 . 0 0 "[ . 1]" 1
5 1 2 ARG QB 1 3 ALA H . . 4.580 3.672 3.566 3.776 . 0 0 "[ . 1]" 1
6 1 2 ARG QG 1 3 ALA H . . 6.380 2.730 2.487 2.877 . 0 0 "[ . 1]" 1
7 1 3 ALA MB 1 5 ARG H . . 5.290 3.704 3.530 3.879 . 0 0 "[ . 1]" 1
8 1 3 ALA MB 1 5 ARG QD . . 6.300 2.305 2.233 2.383 . 0 0 "[ . 1]" 1
9 1 3 ALA MB 1 5 ARG HE . . 6.530 4.532 3.980 4.739 . 0 0 "[ . 1]" 1
10 1 5 ARG H 1 5 ARG QB . . 2.890 2.841 2.663 2.956 0.066 9 0 "[ . 1]" 1
11 1 5 ARG H 1 5 ARG QG . . 4.410 3.825 3.524 3.966 . 0 0 "[ . 1]" 1
12 1 5 ARG H 1 7 HIS H . . 4.570 4.314 4.211 4.427 . 0 0 "[ . 1]" 1
13 1 5 ARG HA 1 5 ARG QD . . 4.100 4.072 4.028 4.155 0.055 10 0 "[ . 1]" 1
14 1 5 ARG HA 1 5 ARG HG2 . . 4.070 2.970 2.658 3.086 . 0 0 "[ . 1]" 1
15 1 5 ARG HA 1 5 ARG HG3 . . 4.070 2.519 2.423 2.788 . 0 0 "[ . 1]" 1
16 1 5 ARG QB 1 5 ARG HE . . 5.040 4.267 4.248 4.289 . 0 0 "[ . 1]" 1
17 1 5 ARG HE 1 5 ARG HG2 . . 4.230 3.131 3.057 3.344 . 0 0 "[ . 1]" 1
18 1 5 ARG HE 1 5 ARG HG3 . . 4.230 3.375 2.948 3.521 . 0 0 "[ . 1]" 1
19 1 7 HIS H 1 7 HIS HA . . 2.930 2.833 2.817 2.845 . 0 0 "[ . 1]" 1
20 1 7 HIS H 1 7 HIS HB2 . . 3.480 3.461 3.411 3.514 0.034 7 0 "[ . 1]" 1
21 1 7 HIS H 1 7 HIS HB3 . . 3.480 3.531 3.457 3.590 0.110 10 0 "[ . 1]" 1
22 1 7 HIS H 1 7 HIS HD2 . . 4.820 4.241 4.162 4.297 . 0 0 "[ . 1]" 1
23 1 7 HIS HA 1 7 HIS HD2 . . 3.760 4.292 4.195 4.417 0.657 7 5 "[ ** .-+ *1]" 1
stop_
save_
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