NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
430087 | 2jnr | 15124 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jnr 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 16 _Distance_constraint_stats_list.Viol_count 13 _Distance_constraint_stats_list.Viol_total 6.522 _Distance_constraint_stats_list.Viol_max 2.241 _Distance_constraint_stats_list.Viol_rms 0.5339 _Distance_constraint_stats_list.Viol_average_all_restraints 0.4076 _Distance_constraint_stats_list.Viol_average_violations_only 0.5017 _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 6 CYS 0.379 0.379 1 0 "[ ]" 1 7 SER 0.441 0.441 1 0 "[ ]" 1 8 ILE 0.379 0.379 1 0 "[ ]" 1 11 CYS 0.830 0.441 1 0 "[ ]" 1 12 PHE 0.291 0.291 1 0 "[ ]" 1 15 ASN 0.555 0.291 1 0 "[ ]" 1 16 LYS 0.389 0.389 1 0 "[ ]" 1 17 PRO 0.264 0.264 1 0 "[ ]" 1 19 VAL 0.000 0.000 . 0 "[ ]" 2 1 ALA 0.326 0.326 1 0 "[ ]" 2 2 VAL 0.455 0.239 1 0 "[ ]" 2 3 GLY 0.721 0.395 1 0 "[ ]" 2 6 ALA 0.850 0.395 1 0 "[ ]" 2 10 GLY 0.218 0.218 1 0 "[ ]" 2 11 PHE 0.000 0.000 . 0 "[ ]" 2 12 LEU 0.000 0.000 . 0 "[ ]" 2 13 GLY 2.241 2.241 1 1 [+] 2 17 SER 0.357 0.357 1 0 "[ ]" 2 19 MET 0.218 0.218 1 0 "[ ]" 2 21 ALA 3.364 2.241 1 1 [+] 2 23 SER 0.766 0.766 1 1 [+] 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 QB 1 8 ILE H . . 2.700 3.079 3.079 3.079 0.379 1 0 "[ ]" 1 2 1 6 CYS QB 1 11 CYS QB . . 4.000 2.025 2.025 2.025 . 0 0 "[ ]" 1 3 1 7 SER H 1 11 CYS QB . . 2.500 2.941 2.941 2.941 0.441 1 0 "[ ]" 1 4 1 11 CYS QB 1 16 LYS H . . 2.700 3.089 3.089 3.089 0.389 1 0 "[ ]" 1 5 1 12 PHE H 1 15 ASN QB . . 2.700 2.991 2.991 2.991 0.291 1 0 "[ ]" 1 6 1 12 PHE QD 2 12 LEU MD1 . . 5.000 3.038 3.038 3.038 . 0 0 "[ ]" 1 7 1 15 ASN QB 1 17 PRO HA . . 2.700 2.964 2.964 2.964 0.264 1 0 "[ ]" 1 8 1 19 VAL H 2 11 PHE QD . . 5.000 4.041 4.041 4.041 . 0 0 "[ ]" 1 9 2 1 ALA MB 2 3 GLY H . . 2.300 2.626 2.626 2.626 0.326 1 0 "[ ]" 1 10 2 2 VAL MG1 2 6 ALA H . . 2.300 2.515 2.515 2.515 0.215 1 0 "[ ]" 1 11 2 2 VAL MG1 2 6 ALA MB . . 1.950 2.189 2.189 2.189 0.239 1 0 "[ ]" 1 12 2 3 GLY H 2 6 ALA MB . . 2.300 2.695 2.695 2.695 0.395 1 0 "[ ]" 1 13 2 10 GLY QA 2 19 MET QB . . 2.000 2.218 2.218 2.218 0.218 1 0 "[ ]" 1 14 2 13 GLY H 2 21 ALA H . . 2.000 4.241 4.241 4.241 2.241 1 1 [+] 1 15 2 17 SER QB 2 21 ALA MB . . 2.000 2.357 2.357 2.357 0.357 1 0 "[ ]" 1 16 2 21 ALA MB 2 23 SER QB . . 1.550 2.316 2.316 2.316 0.766 1 1 [+] 1 stop_ save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 10:24:00 AM GMT (wattos1)