NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
623164 | 6b35 | 30347 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6b35 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 34 _Distance_constraint_stats_list.Viol_count 36 _Distance_constraint_stats_list.Viol_total 4.348 _Distance_constraint_stats_list.Viol_max 0.103 _Distance_constraint_stats_list.Viol_rms 0.0091 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0020 _Distance_constraint_stats_list.Viol_average_violations_only 0.0151 _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 5 ASN 0.191 0.103 1 0 "[ . ]" 1 6 LYS 0.000 0.000 . 0 "[ . ]" 1 7 TYR 0.003 0.003 3 0 "[ . ]" 1 8 VAL 0.153 0.103 1 0 "[ . ]" 1 9 ORN 0.000 0.000 . 0 "[ . ]" 1 10 LEU 0.342 0.065 5 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 8 VAL H 1 8 VAL HA 2.900 2.300 3.500 2.955 2.929 2.983 . 0 0 "[ . ]" 1 2 1 7 TYR HA 1 7 TYR HB3 2.400 . 2.900 2.419 2.360 2.457 . 0 0 "[ . ]" 1 3 1 7 TYR HA 1 7 TYR HB2 2.900 2.300 3.500 3.032 3.023 3.042 . 0 0 "[ . ]" 1 4 1 7 TYR HA 1 8 VAL H 3.100 2.500 3.700 3.548 3.423 3.617 . 0 0 "[ . ]" 1 5 1 6 LYS HA 1 7 TYR H 3.000 2.400 3.600 3.450 3.319 3.572 . 0 0 "[ . ]" 1 6 1 6 LYS H 1 6 LYS HA 2.700 2.200 3.200 2.828 2.766 2.876 . 0 0 "[ . ]" 1 7 1 5 ASN HA 1 6 LYS H 2.400 . 2.900 2.672 2.589 2.840 . 0 0 "[ . ]" 1 8 1 5 ASN H 1 5 ASN HA 2.900 2.300 3.500 2.996 2.988 3.005 . 0 0 "[ . ]" 1 9 1 7 TYR HB3 1 8 VAL H 3.600 2.900 4.300 3.911 3.682 4.303 0.003 3 0 "[ . ]" 1 10 1 7 TYR HB2 1 8 VAL H 3.000 2.400 3.600 2.822 2.400 3.426 . 8 0 "[ . ]" 1 11 1 8 VAL H 1 8 VAL QG 2.800 2.200 3.400 2.840 2.211 3.151 . 0 0 "[ . ]" 1 12 1 8 VAL H 1 8 VAL HB 2.900 2.300 3.500 2.543 2.295 3.024 0.005 1 0 "[ . ]" 1 13 1 5 ASN H 1 5 ASN HB3 3.700 3.000 4.400 3.163 2.996 3.682 0.004 6 0 "[ . ]" 1 14 1 5 ASN H 1 5 ASN HB2 3.300 2.600 4.000 3.646 2.590 3.850 0.010 8 0 "[ . ]" 1 15 1 10 LEU H 1 10 LEU QB 2.600 2.100 3.100 2.405 2.220 2.576 . 0 0 "[ . ]" 1 16 1 5 ASN H 1 8 VAL HB 4.500 3.600 5.400 4.285 3.677 5.369 . 0 0 "[ . ]" 1 17 1 5 ASN H 1 9 ORN HA 4.000 3.200 4.800 3.753 3.470 4.139 . 0 0 "[ . ]" 1 18 1 10 LEU H 1 10 LEU HA 2.400 . 2.900 2.916 2.913 2.919 0.019 6 0 "[ . ]" 1 19 1 7 TYR HB2 1 7 TYR QD 2.400 . 2.900 2.351 2.310 2.385 . 0 0 "[ . ]" 1 20 1 7 TYR HB3 1 7 TYR QD 2.500 . 3.000 2.593 2.495 2.713 . 0 0 "[ . ]" 1 21 1 5 ASN HD21 1 8 VAL QG 3.600 2.900 4.300 3.344 2.797 4.052 0.103 1 0 "[ . ]" 1 22 1 5 ASN HB2 1 5 ASN HD21 4.100 3.300 4.900 3.768 3.486 3.966 . 0 0 "[ . ]" 1 23 1 5 ASN HA 1 5 ASN HB3 2.600 2.100 3.100 2.486 2.436 2.656 . 0 0 "[ . ]" 1 24 1 5 ASN HA 1 5 ASN HB2 2.500 . 3.000 2.524 2.409 3.009 0.009 8 0 "[ . ]" 1 25 1 8 VAL HA 1 8 VAL HB 2.700 2.200 3.200 2.876 2.545 3.039 . 0 0 "[ . ]" 1 26 1 9 ORN HA 1 9 ORN HB2 3.000 2.400 3.600 2.884 2.567 3.064 . 0 0 "[ . ]" 1 27 1 10 LEU HA 1 10 LEU QB 2.300 . 2.800 2.511 2.443 2.535 . 0 0 "[ . ]" 1 28 1 10 LEU HA 1 10 LEU MD1 2.500 . 3.000 2.210 2.051 2.286 . 0 0 "[ . ]" 1 29 1 10 LEU HA 1 10 LEU MD2 2.900 2.300 3.500 2.764 2.287 3.565 0.065 5 0 "[ . ]" 1 30 1 8 VAL HA 1 8 VAL QG 2.400 . 2.900 2.128 2.112 2.157 . 0 0 "[ . ]" 1 31 1 7 TYR HA 1 7 TYR QD 2.500 . 3.000 2.604 2.299 2.844 . 0 0 "[ . ]" 1 32 1 5 ASN HB2 1 5 ASN HD22 2.800 2.200 3.400 2.844 2.194 3.306 0.006 2 0 "[ . ]" 1 33 1 9 ORN HB2 1 10 LEU H 3.700 3.000 4.400 4.135 4.056 4.235 . 0 0 "[ . ]" 1 34 1 5 ASN H 1 8 VAL H 4.000 3.200 4.800 3.261 3.191 3.399 0.009 4 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 9 _Distance_constraint_stats_list.Viol_total 0.584 _Distance_constraint_stats_list.Viol_max 0.015 _Distance_constraint_stats_list.Viol_rms 0.0054 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0046 _Distance_constraint_stats_list.Viol_average_violations_only 0.0081 _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 0.073 0.015 3 0 "[ . ]" 1 8 VAL 0.073 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 4.007 3.996 4.015 0.015 3 0 "[ . ]" 2 2 1 5 ASN H 1 8 VAL O 1.900 . 2.000 1.917 1.832 2.010 0.010 3 0 "[ . ]" 2 stop_ save_
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