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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624205 |
6bf3   |
30365 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bf3
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 16
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 472.542
_Distance_constraint_stats_list.Viol_max 0.787
_Distance_constraint_stats_list.Viol_rms 0.1826
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0738
_Distance_constraint_stats_list.Viol_average_violations_only 0.3475
_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 4 DPR 15.385 0.787 8 16 "[****** +***- ** ***]"
1 5 LYS 8.570 0.741 16 9 "[ **. **- * *+ * 2]"
1 6 DTH 0.139 0.056 4 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 4 DPR HA 1 4 DPR HD3 4.500 2.900 6.100 3.593 3.267 3.840 . 0 0 "[ . 1 . 2]" 1
2 1 4 DPR HA 1 5 LYS QD 4.500 2.900 6.100 5.381 4.162 6.567 0.467 20 0 "[ . 1 . 2]" 1
3 1 4 DPR HA 1 6 DTH H 4.500 2.900 6.100 5.135 4.740 5.402 . 0 0 "[ . 1 . 2]" 1
4 1 4 DPR HB2 1 4 DPR HD2 4.500 2.900 6.100 3.478 2.399 4.252 0.501 12 1 "[ . 1 + . 2]" 1
5 1 4 DPR HB2 1 4 DPR HD3 4.500 2.900 6.100 3.878 3.673 4.009 . 0 0 "[ . 1 . 2]" 1
6 1 4 DPR HB3 1 4 DPR HD2 4.500 2.900 6.100 3.840 3.596 4.148 . 0 0 "[ . 1 . 2]" 1
7 1 4 DPR HB3 1 4 DPR HD3 4.500 2.900 6.100 3.491 2.734 4.211 0.166 11 0 "[ . 1 . 2]" 1
8 1 4 DPR HD2 1 4 DPR HG2 4.500 2.900 6.100 2.324 2.113 2.514 0.787 8 16 "[***-** +**** ** ***]" 1
9 1 4 DPR HD2 1 4 DPR HG3 4.500 2.900 6.100 2.865 2.591 3.091 0.309 1 0 "[ . 1 . 2]" 1
10 1 4 DPR HD3 1 4 DPR HG2 3.500 2.300 4.700 2.864 2.611 3.080 . 0 0 "[ . 1 . 2]" 1
11 1 4 DPR HD3 1 4 DPR HG3 3.500 2.300 4.700 2.364 2.157 2.502 0.143 14 0 "[ . 1 . 2]" 1
12 1 5 LYS HA 1 5 LYS QG 4.500 2.900 6.100 2.543 2.159 3.400 0.741 16 9 "[ **. **- * *+ * 2]" 1
13 1 5 LYS HA 1 6 DTH H 4.500 2.900 6.100 3.501 3.361 3.659 . 0 0 "[ . 1 . 2]" 1
14 1 5 LYS QD 1 6 DTH H 4.500 2.900 6.100 5.231 4.335 6.023 . 0 0 "[ . 1 . 2]" 1
15 1 6 DTH H 1 6 DTH HA 4.500 2.900 6.100 2.927 2.844 3.007 0.056 4 0 "[ . 1 . 2]" 1
16 1 6 DTH H 1 6 DTH HB 4.500 2.900 6.100 3.797 3.268 4.100 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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