NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
647220 | 6kno | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6kno 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 104 _Distance_constraint_stats_list.Viol_total 428.529 _Distance_constraint_stats_list.Viol_max 0.905 _Distance_constraint_stats_list.Viol_rms 0.1014 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0588 _Distance_constraint_stats_list.Viol_average_violations_only 0.1526 _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 GLY 1.185 0.168 13 0 "[ . 1 . 2 . ]" 1 2 PHE 10.981 0.315 17 0 "[ . 1 . 2 . ]" 1 3 ARG 7.239 0.905 25 1 "[ . 1 . 2 + ]" 1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2 . ]" 1 6 CYS 2.251 0.185 17 0 "[ . 1 . 2 . ]" 1 7 ALA 2.251 0.185 17 0 "[ . 1 . 2 . ]" 1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 . ]" 1 10 CYS 5.196 0.315 17 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 1 GLY HA2 1 2 PHE H . . 2.400 2.394 2.189 2.568 0.168 13 0 "[ . 1 . 2 . ]" 1 2 1 2 PHE H 1 10 CYS H . . 5.000 5.192 5.026 5.315 0.315 17 0 "[ . 1 . 2 . ]" 1 3 1 2 PHE HA 1 3 ARG H . . 2.400 2.570 2.437 2.695 0.295 15 0 "[ . 1 . 2 . ]" 1 4 1 3 ARG H 1 3 ARG HD2 . . 5.000 4.165 2.630 5.905 0.905 25 1 "[ . 1 . 2 + ]" 1 5 1 3 ARG H 1 3 ARG HG2 . . 5.000 3.201 1.956 4.640 . 0 0 "[ . 1 . 2 . ]" 1 6 1 3 ARG HE 1 3 ARG HG2 . . 3.500 2.879 2.372 3.880 0.380 12 0 "[ . 1 . 2 . ]" 1 7 1 5 PRO HA 1 6 CYS H . . 3.500 2.195 2.173 2.238 . 0 0 "[ . 1 . 2 . ]" 1 8 1 6 CYS H 1 7 ALA H . . 4.200 4.283 4.218 4.385 0.185 17 0 "[ . 1 . 2 . ]" 1 9 1 6 CYS HA 1 7 ALA H . . 3.500 2.336 2.318 2.351 . 0 0 "[ . 1 . 2 . ]" 1 10 1 7 ALA H 1 8 PRO HA . . 4.800 4.579 4.516 4.717 . 0 0 "[ . 1 . 2 . ]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 4 _Distance_constraint_stats_list.Viol_count 0 _Distance_constraint_stats_list.Viol_total 0.000 _Distance_constraint_stats_list.Viol_max 0.000 _Distance_constraint_stats_list.Viol_rms 0.0000 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0000 _Distance_constraint_stats_list.Viol_average_violations_only 0.0000 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . 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 6 CYS 0.000 0.000 . 0 "[ . 1 . 2 . ]" 1 10 CYS 0.000 0.000 . 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 6 CYS SG 1 10 CYS SG . . 2.050 2.026 2.022 2.030 . 0 0 "[ . 1 . 2 . ]" 2 2 1 6 CYS SG 1 10 CYS CB . . 3.050 3.016 2.996 3.030 . 0 0 "[ . 1 . 2 . ]" 2 3 1 6 CYS CB 1 10 CYS SG . . 3.150 3.054 3.039 3.072 . 0 0 "[ . 1 . 2 . ]" 2 4 1 6 CYS CB 1 10 CYS CB . . 4.200 3.636 3.489 3.820 . 0 0 "[ . 1 . 2 . ]" 2 stop_ save_
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