NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
625702 | 5nvb | 34129 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nvb 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 38 _Distance_constraint_stats_list.Viol_count 80 _Distance_constraint_stats_list.Viol_total 51.483 _Distance_constraint_stats_list.Viol_max 0.166 _Distance_constraint_stats_list.Viol_rms 0.0133 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0034 _Distance_constraint_stats_list.Viol_average_violations_only 0.0322 _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 LYS 0.460 0.100 19 0 "[ . 1 . 2]" 1 2 ASN 0.070 0.016 20 0 "[ . 1 . 2]" 1 3 VAL 0.573 0.100 19 0 "[ . 1 . 2]" 1 5 SER 0.183 0.069 14 0 "[ . 1 . 2]" 1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 7 ILE 0.275 0.100 4 0 "[ . 1 . 2]" 1 8 GLY 0.515 0.051 11 0 "[ . 1 . 2]" 1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 10 THR 0.275 0.100 4 0 "[ . 1 . 2]" 1 11 GLU 0.515 0.051 11 0 "[ . 1 . 2]" 1 12 ASN 0.959 0.166 14 0 "[ . 1 . 2]" 1 13 LEU 0.183 0.034 15 0 "[ . 1 . 2]" 1 14 LYS 0.959 0.166 14 0 "[ . 1 . 2]" 1 15 HIS 0.183 0.034 15 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 LYS HA 1 3 VAL H 6.000 . 6.000 4.115 3.064 4.859 . 0 0 "[ . 1 . 2]" 1 2 1 1 LYS QE 1 3 VAL H 6.000 . 6.000 5.551 3.507 6.100 0.100 19 0 "[ . 1 . 2]" 1 3 1 2 ASN HA 1 5 SER H 6.000 . 6.000 5.431 2.696 6.016 0.016 20 0 "[ . 1 . 2]" 1 4 1 3 VAL HA 1 5 SER H 6.000 . 6.000 4.098 3.457 6.069 0.069 14 0 "[ . 1 . 2]" 1 5 1 3 VAL QG 1 5 SER H 6.000 . 6.000 4.429 4.117 5.028 . 0 0 "[ . 1 . 2]" 1 6 1 3 VAL MG1 1 5 SER H 6.000 . 6.000 5.022 4.403 5.533 . 0 0 "[ . 1 . 2]" 1 7 1 3 VAL MG2 1 5 SER H 6.000 . 6.000 5.087 4.315 5.952 . 0 0 "[ . 1 . 2]" 1 8 1 5 SER HA 1 8 GLY H 6.000 . 6.000 4.852 4.128 5.230 . 0 0 "[ . 1 . 2]" 1 9 1 5 SER QB 1 7 ILE H 6.000 . 6.000 2.865 2.160 3.415 . 0 0 "[ . 1 . 2]" 1 10 1 5 SER HB2 1 7 ILE H 6.000 . 6.000 3.438 2.597 4.852 . 0 0 "[ . 1 . 2]" 1 11 1 5 SER HB2 1 8 GLY H 6.000 . 6.000 4.136 2.964 5.335 . 0 0 "[ . 1 . 2]" 1 12 1 5 SER HB3 1 7 ILE H 6.000 . 6.000 3.591 2.251 4.683 . 0 0 "[ . 1 . 2]" 1 13 1 5 SER HB3 1 8 GLY H 6.000 . 6.000 4.113 2.532 4.978 . 0 0 "[ . 1 . 2]" 1 14 1 6 LYS H 1 8 GLY H 6.000 . 6.000 4.408 4.168 4.719 . 0 0 "[ . 1 . 2]" 1 15 1 6 LYS HA 1 8 GLY H 6.000 . 6.000 3.992 3.234 4.299 . 0 0 "[ . 1 . 2]" 1 16 1 7 ILE HA 1 9 SER H 6.000 . 6.000 3.852 3.508 4.018 . 0 0 "[ . 1 . 2]" 1 17 1 7 ILE HA 1 10 THR H 6.000 . 6.000 3.172 2.893 3.495 . 0 0 "[ . 1 . 2]" 1 18 1 7 ILE MD 1 10 THR HA 6.000 . 6.000 5.786 5.011 6.025 0.025 19 0 "[ . 1 . 2]" 1 19 1 7 ILE MD 1 10 THR HB 6.000 . 6.000 4.440 3.404 5.007 . 0 0 "[ . 1 . 2]" 1 20 1 7 ILE MG 1 10 THR H 6.000 . 6.000 3.858 3.602 4.213 . 0 0 "[ . 1 . 2]" 1 21 1 7 ILE MG 1 10 THR HA 6.000 . 6.000 5.300 4.773 6.100 0.100 4 0 "[ . 1 . 2]" 1 22 1 7 ILE MG 1 10 THR HB 6.000 . 6.000 3.743 2.243 5.560 . 0 0 "[ . 1 . 2]" 1 23 1 8 GLY H 1 11 GLU HB2 6.000 . 6.000 5.351 4.739 5.816 . 0 0 "[ . 1 . 2]" 1 24 1 8 GLY H 1 11 GLU HB3 6.000 . 6.000 5.995 5.380 6.051 0.051 11 0 "[ . 1 . 2]" 1 25 1 8 GLY QA 1 11 GLU QB 6.000 . 6.000 2.546 2.098 2.841 . 0 0 "[ . 1 . 2]" 1 26 1 8 GLY QA 1 11 GLU QG 6.000 . 6.000 4.378 4.042 4.783 . 0 0 "[ . 1 . 2]" 1 27 1 9 SER HA 1 12 ASN H 6.000 . 6.000 3.837 3.342 4.226 . 0 0 "[ . 1 . 2]" 1 28 1 10 THR HA 1 13 LEU H 6.000 . 6.000 3.734 3.399 4.874 . 0 0 "[ . 1 . 2]" 1 29 1 10 THR MG 1 12 ASN H 6.000 . 6.000 5.063 4.456 5.416 . 0 0 "[ . 1 . 2]" 1 30 1 11 GLU HA 1 13 LEU H 6.000 . 6.000 3.831 3.198 4.119 . 0 0 "[ . 1 . 2]" 1 31 1 11 GLU QB 1 13 LEU QD 6.000 . 6.000 4.929 4.495 5.931 . 0 0 "[ . 1 . 2]" 1 32 1 11 GLU QG 1 13 LEU QD 6.000 . 6.000 4.327 3.159 5.223 . 0 0 "[ . 1 . 2]" 1 33 1 12 ASN HA 1 14 LYS H 6.000 . 6.000 5.499 3.821 6.166 0.166 14 0 "[ . 1 . 2]" 1 34 1 12 ASN QB 1 14 LYS H 6.000 . 6.000 4.510 2.401 5.563 . 0 0 "[ . 1 . 2]" 1 35 1 12 ASN HB2 1 14 LYS HA 6.000 . 6.000 5.446 4.022 6.047 0.047 9 0 "[ . 1 . 2]" 1 36 1 12 ASN HB3 1 14 LYS HA 6.000 . 6.000 5.313 3.717 6.031 0.031 16 0 "[ . 1 . 2]" 1 37 1 13 LEU MD1 1 15 HIS HD2 6.000 . 6.000 4.437 2.843 6.032 0.032 19 0 "[ . 1 . 2]" 1 38 1 13 LEU MD2 1 15 HIS HD2 6.000 . 6.000 5.424 3.323 6.034 0.034 15 0 "[ . 1 . 2]" 1 stop_ save_
Contact the webmaster for help, if required. Thursday, June 13, 2024 3:36:43 AM GMT (wattos1)