NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
623290 | 6b34 | 30346 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6b34 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 51 _Distance_constraint_stats_list.Viol_count 72 _Distance_constraint_stats_list.Viol_total 50.891 _Distance_constraint_stats_list.Viol_max 0.292 _Distance_constraint_stats_list.Viol_rms 0.0448 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0123 _Distance_constraint_stats_list.Viol_average_violations_only 0.0785 _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 BE2 0.040 0.015 4 0 "[ . ]" 1 3 PHE 1.506 0.121 8 0 "[ . ]" 1 5 ASN 2.609 0.292 8 0 "[ . ]" 1 6 GLN 1.113 0.221 3 0 "[ . ]" 1 7 TYR 0.632 0.221 3 0 "[ . ]" 1 8 VAL 0.111 0.054 5 0 "[ . ]" 1 9 ORN 0.057 0.028 9 0 "[ . ]" 1 10 LEU 0.354 0.051 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 5 ASN H 1 8 VAL H 3.700 3.000 4.400 3.516 3.392 3.708 . 0 0 "[ . ]" 1 2 1 7 TYR H 1 7 TYR QD 3.000 2.400 3.600 2.600 2.461 2.758 . 0 0 "[ . ]" 1 3 1 7 TYR H 1 8 VAL H 2.600 2.100 3.100 2.195 2.135 2.255 . 0 0 "[ . ]" 1 4 1 7 TYR HA 1 8 VAL H 3.000 2.400 3.600 3.552 3.530 3.562 . 0 0 "[ . ]" 1 5 1 6 GLN HA 1 7 TYR H 2.900 2.300 3.500 3.513 3.506 3.525 0.025 8 0 "[ . ]" 1 6 1 8 VAL HA 1 9 ORN H 2.200 . 2.600 2.024 1.995 2.048 . 0 0 "[ . ]" 1 7 1 5 ASN H 1 9 ORN HA 3.900 3.100 4.700 3.266 3.099 3.591 0.001 7 0 "[ . ]" 1 8 1 6 GLN H 1 6 GLN HA 2.800 2.200 3.400 2.832 2.821 2.843 . 0 0 "[ . ]" 1 9 1 9 ORN HA 1 10 LEU H 2.300 . 2.800 2.175 2.115 2.225 . 0 0 "[ . ]" 1 10 1 9 ORN H 1 9 ORN HA 2.800 2.200 3.400 2.983 2.962 2.992 . 0 0 "[ . ]" 1 11 1 10 LEU H 1 10 LEU HA 2.400 . 2.900 2.931 2.927 2.936 0.036 6 0 "[ . ]" 1 12 1 5 ASN HA 1 6 GLN H 2.500 . 3.000 2.723 2.681 2.762 . 0 0 "[ . ]" 1 13 1 5 ASN H 1 5 ASN HA 2.900 2.300 3.500 2.982 2.947 3.001 . 0 0 "[ . ]" 1 14 1 3 PHE H 1 3 PHE HA 2.300 . 2.800 2.856 2.844 2.876 0.076 3 0 "[ . ]" 1 15 1 6 GLN HE22 1 6 GLN HG3 2.900 2.300 3.500 2.695 2.678 2.715 . 0 0 "[ . ]" 1 16 1 5 ASN HB3 1 5 ASN HD21 2.700 2.200 3.200 3.484 3.474 3.492 0.292 8 0 "[ . ]" 1 17 1 6 GLN HE22 1 6 GLN HG2 3.000 2.400 3.600 2.345 2.323 2.360 0.077 1 0 "[ . ]" 1 18 1 8 VAL H 1 8 VAL HB 2.700 2.200 3.200 2.643 2.565 2.709 . 0 0 "[ . ]" 1 19 1 5 ASN H 1 5 ASN HB3 3.100 2.500 3.700 3.205 2.982 3.427 . 0 0 "[ . ]" 1 20 1 8 VAL H 1 9 ORN H 3.400 2.700 4.100 4.064 3.960 4.128 0.028 9 0 "[ . ]" 1 21 1 3 PHE H 1 3 PHE HB3 2.700 2.200 3.200 2.533 2.436 2.668 . 0 0 "[ . ]" 1 22 1 2 BE2 H6 1 3 PHE H 2.400 . 2.900 1.934 1.885 2.036 0.015 4 0 "[ . ]" 1 23 1 8 VAL H 1 8 VAL HA 2.900 2.300 3.500 2.990 2.977 2.997 . 0 0 "[ . ]" 1 24 1 7 TYR HB2 1 8 VAL H 2.900 2.300 3.500 2.696 2.592 2.812 . 0 0 "[ . ]" 1 25 1 7 TYR HB3 1 8 VAL H 3.300 2.600 4.000 3.777 3.666 3.987 . 0 0 "[ . ]" 1 26 1 8 VAL H 1 8 VAL QG 2.700 2.200 3.200 2.662 2.563 2.783 . 0 0 "[ . ]" 1 27 1 7 TYR HA 1 7 TYR QD 2.400 . 2.900 2.819 2.742 2.917 0.017 4 0 "[ . ]" 1 28 1 7 TYR HB3 1 7 TYR QD 2.500 . 3.000 2.489 2.411 2.606 . 0 0 "[ . ]" 1 29 1 7 TYR HB2 1 7 TYR QD 2.300 . 2.800 2.405 2.332 2.463 . 0 0 "[ . ]" 1 30 1 6 GLN QB 1 7 TYR QD 3.500 2.800 4.200 2.975 2.644 3.362 0.156 3 0 "[ . ]" 1 31 1 6 GLN QB 1 7 TYR QE 4.000 3.200 4.800 3.246 2.979 3.535 0.221 3 0 "[ . ]" 1 32 1 6 GLN QB 1 6 GLN HE21 4.000 3.200 4.800 4.119 4.108 4.129 . 0 0 "[ . ]" 1 33 1 5 ASN HD22 1 8 VAL QG 3.500 2.800 4.200 4.000 3.847 4.254 0.054 5 0 "[ . ]" 1 34 1 8 VAL QG 1 9 ORN H 3.300 2.600 4.000 3.056 2.965 3.144 . 0 0 "[ . ]" 1 35 1 5 ASN HA 1 5 ASN HB3 2.400 . 2.900 2.453 2.443 2.467 . 0 0 "[ . ]" 1 36 1 5 ASN HA 1 5 ASN HB2 2.400 . 2.900 2.448 2.422 2.469 . 0 0 "[ . ]" 1 37 1 6 GLN HA 1 6 GLN HG3 2.900 2.300 3.500 3.007 2.945 3.055 . 0 0 "[ . ]" 1 38 1 6 GLN HA 1 6 GLN HG2 2.900 2.300 3.500 2.571 2.509 2.617 . 0 0 "[ . ]" 1 39 1 6 GLN HA 1 6 GLN QB 2.200 . 2.600 2.397 2.377 2.417 . 0 0 "[ . ]" 1 40 1 3 PHE HA 1 3 PHE HB3 2.400 . 2.900 3.007 3.002 3.021 0.121 8 0 "[ . ]" 1 41 1 3 PHE HA 1 3 PHE HB2 2.500 . 3.000 2.476 2.431 2.547 . 0 0 "[ . ]" 1 42 1 9 ORN HA 1 9 ORN HB2 2.800 2.200 3.400 2.790 2.540 3.065 . 0 0 "[ . ]" 1 43 1 9 ORN HA 1 9 ORN HB3 2.800 2.200 3.400 2.824 2.533 3.054 . 0 0 "[ . ]" 1 44 1 9 ORN HA 1 9 ORN HG2 2.700 2.200 3.200 2.376 2.200 2.468 . 0 0 "[ . ]" 1 45 1 8 VAL HA 1 8 VAL QG 2.300 . 2.800 2.102 2.089 2.111 . 0 0 "[ . ]" 1 46 1 7 TYR HA 1 7 TYR HB2 2.800 2.200 3.400 3.032 3.005 3.046 . 0 0 "[ . ]" 1 47 1 7 TYR HA 1 7 TYR HB3 2.400 . 2.900 2.451 2.323 2.517 . 0 0 "[ . ]" 1 48 1 8 VAL HA 1 8 VAL HB 2.600 2.100 3.100 3.046 3.033 3.056 . 0 0 "[ . ]" 1 49 1 10 LEU HA 1 10 LEU QB 2.200 . 2.600 2.454 2.439 2.472 . 0 0 "[ . ]" 1 50 1 10 LEU HA 1 10 LEU MD1 2.500 . 3.000 2.251 2.092 3.025 0.025 1 0 "[ . ]" 1 51 1 10 LEU HA 1 10 LEU MD2 2.800 2.200 3.400 3.024 2.756 3.451 0.051 1 0 "[ . ]" 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 2 _Distance_constraint_stats_list.Viol_count 5 _Distance_constraint_stats_list.Viol_total 0.430 _Distance_constraint_stats_list.Viol_max 0.015 _Distance_constraint_stats_list.Viol_rms 0.0049 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0027 _Distance_constraint_stats_list.Viol_average_violations_only 0.0096 _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 5 ASN 0.048 0.015 3 0 "[ . ]" 1 8 VAL 0.048 0.015 3 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 5 ASN N 1 8 VAL C 2.850 . 4.000 3.970 3.895 4.015 0.015 3 0 "[ . ]" 2 2 1 5 ASN H 1 8 VAL O 1.900 . 2.000 1.880 1.818 2.009 0.009 4 0 "[ . ]" 2 stop_ save_
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