NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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385981 |
1lcm   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lcm
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 10
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 2.362
_Distance_constraint_stats_list.Viol_max 1.176
_Distance_constraint_stats_list.Viol_rms 0.3594
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2362
_Distance_constraint_stats_list.Viol_average_violations_only 0.3374
_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 DAL 0.000 0.000 . 0 "[ ]"
1 2 LEU 2.126 1.176 1 1 [+]
1 4 ARG 0.236 0.236 1 0 "[ ]"
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 DAL HA 1 2 LEU H 4.060 2.560 5.580 3.487 3.487 3.487 . 0 0 "[ ]" 1
2 1 2 LEU H 1 2 LEU QB 3.160 2.870 3.470 2.751 2.751 2.751 0.119 1 0 "[ ]" 1
3 1 2 LEU H 1 2 LEU QD 5.000 4.380 6.920 3.204 3.204 3.204 1.176 1 1 [+] 1
4 1 2 LEU H 1 2 LEU HG 2.410 2.340 2.470 2.241 2.241 2.241 0.099 1 0 "[ ]" 1
5 1 2 LEU HA 1 2 LEU QB 2.710 2.600 2.860 2.282 2.282 2.282 0.318 1 0 "[ ]" 1
6 1 2 LEU HA 1 2 LEU QD 2.730 2.450 3.060 2.176 2.176 2.176 0.274 1 0 "[ ]" 1
7 1 2 LEU HA 1 2 LEU HG 2.780 2.660 2.890 3.030 3.030 3.030 0.140 1 0 "[ ]" 1
8 1 4 ARG H 1 4 ARG HA 3.170 2.630 3.460 2.979 2.979 2.979 . 0 0 "[ ]" 1
9 1 4 ARG H 1 4 ARG QB 3.070 2.750 3.420 2.837 2.837 2.837 . 0 0 "[ ]" 1
10 1 4 ARG HA 1 4 ARG QB 2.570 2.450 2.700 2.214 2.214 2.214 0.236 1 0 "[ ]" 1
stop_
save_
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