NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
643596 | 6s0n | 34414 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6s0n 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 8 _Distance_constraint_stats_list.Viol_count 100 _Distance_constraint_stats_list.Viol_total 964.748 _Distance_constraint_stats_list.Viol_max 1.027 _Distance_constraint_stats_list.Viol_rms 0.3213 _Distance_constraint_stats_list.Viol_average_all_restraints 0.3015 _Distance_constraint_stats_list.Viol_average_violations_only 0.4824 _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 ASP 5.520 0.284 12 0 "[ . 1 . 2]" 1 3 VAL 42.718 1.027 3 20 [**+****************-] 1 4 ASN 5.520 0.284 12 0 "[ . 1 . 2]" 1 5 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 6 ALA 27.060 1.027 3 20 [**+****************-] 1 7 VAL 15.658 0.486 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 2 ASP C 1 4 ASN N . . 4.000 2.792 2.786 2.795 . 0 0 "[ . 1 . 2]" 1 2 1 2 ASP C 1 5 THR N . . 4.000 3.479 3.473 3.497 . 0 0 "[ . 1 . 2]" 1 3 1 2 ASP O 1 4 ASN H . . 2.200 2.476 2.454 2.484 0.284 12 0 "[ . 1 . 2]" 1 4 1 2 ASP O 1 5 THR H . . 2.200 1.787 1.782 1.789 . 0 0 "[ . 1 . 2]" 1 5 1 3 VAL C 1 6 ALA N . . 4.000 4.336 4.332 4.341 0.341 3 0 "[ . 1 . 2]" 1 6 1 3 VAL C 1 7 VAL N . . 4.000 4.304 4.293 4.311 0.311 3 0 "[ . 1 . 2]" 1 7 1 3 VAL O 1 6 ALA H . . 2.200 3.217 3.206 3.227 1.027 3 20 [**+****************-] 1 8 1 3 VAL O 1 7 VAL H . . 2.200 2.679 2.675 2.686 0.486 17 0 "[ . 1 . 2]" 1 stop_ save_
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