NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
376621 | 1fsb | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fsb 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 9 _Distance_constraint_stats_list.Viol_count 73 _Distance_constraint_stats_list.Viol_total 192.461 _Distance_constraint_stats_list.Viol_max 0.229 _Distance_constraint_stats_list.Viol_rms 0.0762 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0592 _Distance_constraint_stats_list.Viol_average_violations_only 0.1388 _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 THR 0.273 0.076 18 0 "[ . 1 . ]" 1 2 ALA 0.463 0.229 18 0 "[ . 1 . ]" 1 4 CYS 3.037 0.166 16 0 "[ . 1 . ]" 1 9 CYS 3.119 0.168 15 0 "[ . 1 . ]" 1 15 CYS 3.037 0.166 16 0 "[ . 1 . ]" 1 22 TYR 0.736 0.229 18 0 "[ . 1 . ]" 1 24 CYS 3.119 0.168 15 0 "[ . 1 . ]" 1 26 CYS 3.033 0.166 16 0 "[ . 1 . ]" 1 31 TYR 0.206 0.079 12 0 "[ . 1 . ]" 1 35 CYS 3.033 0.166 16 0 "[ . 1 . ]" 1 39 ARG 0.206 0.079 12 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 1 THR CG2 1 22 TYR CG 3.000 3.000 8.500 7.652 5.941 8.543 0.043 3 0 "[ . 1 . ]" 1 2 1 1 THR CG2 1 22 TYR CZ 3.000 3.000 8.500 6.631 4.351 8.576 0.076 18 0 "[ . 1 . ]" 1 3 1 2 ALA CB 1 22 TYR CG 3.000 . 7.500 6.068 4.418 6.770 . 0 0 "[ . 1 . ]" 1 4 1 2 ALA CB 1 22 TYR CZ 3.000 . 7.500 6.330 4.307 7.729 0.229 18 0 "[ . 1 . ]" 1 5 1 4 CYS SG 1 15 CYS SG 3.000 2.200 3.000 2.040 2.034 2.059 0.166 16 0 "[ . 1 . ]" 1 6 1 9 CYS SG 1 24 CYS SG 3.000 2.200 3.000 2.036 2.032 2.039 0.168 15 0 "[ . 1 . ]" 1 7 1 26 CYS SG 1 35 CYS SG 3.000 2.200 3.000 2.040 2.034 2.053 0.166 16 0 "[ . 1 . ]" 1 8 1 31 TYR CG 1 39 ARG NE 3.000 3.000 7.000 6.186 4.385 7.051 0.051 4 0 "[ . 1 . ]" 1 9 1 31 TYR CZ 1 39 ARG NE 3.000 3.000 7.000 6.593 5.472 7.079 0.079 12 0 "[ . 1 . ]" 1 stop_ save_
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