NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
610429 | 2na1 | 25923 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2na1 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 31 _Distance_constraint_stats_list.Viol_count 309 _Distance_constraint_stats_list.Viol_total 6439.946 _Distance_constraint_stats_list.Viol_max 3.825 _Distance_constraint_stats_list.Viol_rms 0.8598 _Distance_constraint_stats_list.Viol_average_all_restraints 2.0774 _Distance_constraint_stats_list.Viol_average_violations_only 2.0841 _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 8 GLN 21.873 2.182 2 10 [*+********] 1 9 ILE 48.750 2.795 5 10 [*-**+*****] 1 10 LEU 141.941 3.286 5 10 [**-*+*****] 1 11 THR 102.530 3.092 6 10 [****-+****] 1 12 HIS 78.605 2.791 4 10 [***+****-*] 1 13 VAL 101.686 3.825 7 10 [******+**-] 1 14 ILE 74.909 2.735 10 10 [********-+] 1 15 GLU 54.619 2.779 6 10 [*****+**-*] 1 16 GLY 35.824 2.779 6 10 [**-**+****] 1 17 PHE 90.146 3.825 7 10 [**-***+***] 1 18 VAL 51.215 2.710 7 10 [**-***+***] 1 19 ILE 40.997 2.710 7 10 [******+**-] 1 21 GLU 107.698 3.286 5 10 [**-*+*****] 1 22 GLY 77.760 3.487 9 10 [******-*+*] 1 23 ALA 38.198 2.636 5 10 [*-**+*****] 1 24 GLU 42.721 3.487 9 10 [*-******+*] 1 33 LEU 24.807 2.625 2 10 [*+*-******] 1 34 LEU 50.201 2.657 7 10 [******+-**] 1 35 VAL 44.469 2.789 2 10 [*+*****-**] 1 36 GLY 19.075 2.789 2 10 [-+********] 1 37 ASN 9.440 1.609 8 6 "[ -** *+ *]" 1 38 LEU 9.440 1.609 8 6 "[ -** *+ *]" 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 GLN H 1 9 ILE H . . 1.800 3.011 1.792 3.982 2.182 2 8 "[*+* .-****]" 1 2 1 8 GLN HA 1 9 ILE H . . 1.800 2.776 2.196 3.548 1.748 5 9 "[*- *+*****]" 1 3 1 9 ILE H 1 10 LEU H . . 1.800 4.488 4.447 4.595 2.795 5 10 [**-*+*****] 1 4 1 10 LEU H 1 10 LEU HG . . 1.800 3.909 2.840 4.375 2.575 9 10 [***-****+*] 1 5 1 10 LEU H 1 11 THR H . . 1.800 4.432 4.362 4.461 2.661 6 10 [****-+****] 1 6 1 10 LEU H 1 11 THR HA . . 1.800 4.865 4.801 4.892 3.092 6 10 [***-*+****] 1 7 1 10 LEU HG 1 21 GLU H . . 1.800 4.574 4.169 5.086 3.286 5 10 [*-**+*****] 1 8 1 10 LEU H 1 21 GLU H . . 1.800 2.726 2.425 3.313 1.513 5 10 [**-*+*****] 1 9 1 11 THR H 1 12 HIS H . . 1.800 4.481 4.437 4.524 2.724 9 10 [******-*+*] 1 10 1 11 THR HA 1 21 GLU H . . 1.800 3.674 3.156 3.854 2.054 4 10 [***+-*****] 1 11 1 12 HIS H 1 13 VAL H . . 1.800 4.400 4.388 4.411 2.611 6 10 [*****+***-] 1 12 1 12 HIS H 1 21 GLU H . . 1.800 4.379 4.121 4.591 2.791 4 10 [***+****-*] 1 13 1 13 VAL H 1 14 ILE H . . 1.800 4.393 4.365 4.435 2.635 9 10 [**-*****+*] 1 14 1 13 VAL HA 1 17 PHE H . . 1.800 5.336 5.081 5.625 3.825 7 10 [***-**+***] 1 15 1 13 VAL HA 1 19 ILE H . . 1.800 3.239 2.999 3.432 1.632 6 10 [*****+***-] 1 16 1 14 ILE H 1 15 GLU H . . 1.800 4.493 4.424 4.535 2.735 10 10 [********-+] 1 17 1 14 ILE H 1 17 PHE H . . 1.800 4.005 3.772 4.262 2.462 7 10 [******+*-*] 1 18 1 15 GLU H 1 16 GLY H . . 1.800 4.569 4.558 4.579 2.779 6 10 [*****+***-] 1 19 1 16 GLY H 1 17 PHE H . . 1.800 2.613 2.565 2.714 0.914 8 10 [**-****+**] 1 20 1 17 PHE H 1 18 VAL H . . 1.800 4.260 4.171 4.363 2.563 9 10 [**-*****+*] 1 21 1 18 VAL H 1 19 ILE H . . 1.800 4.461 4.421 4.510 2.710 7 10 [******+*-*] 1 22 1 21 GLU H 1 22 GLY H . . 1.800 4.416 4.391 4.454 2.654 5 10 [****+*-***] 1 23 1 22 GLY H 1 23 ALA H . . 1.800 4.154 3.132 4.436 2.636 5 10 [****+*-***] 1 24 1 22 GLY H 1 24 GLU H . . 1.800 4.606 3.974 5.287 3.487 9 10 [***-****+*] 1 25 1 23 ALA H 1 24 GLU H . . 1.800 3.266 1.889 4.155 2.355 8 8 "[*-**.* +**]" 1 26 1 33 LEU HA 1 34 LEU H . . 1.800 3.005 2.144 3.549 1.749 3 9 "[* +***-***]" 1 27 1 33 LEU H 1 34 LEU H . . 1.800 3.076 2.377 4.425 2.625 2 10 [*+*-******] 1 28 1 34 LEU HA 1 35 VAL H . . 1.800 2.761 2.268 3.470 1.670 3 8 "[**+** -**]" 1 29 1 34 LEU H 1 35 VAL H . . 1.800 3.378 2.364 4.457 2.657 7 10 [******+*-*] 1 30 1 35 VAL H 1 36 GLY H . . 1.800 3.707 2.451 4.589 2.789 2 10 [-+********] 1 31 1 37 ASN HA 1 38 LEU H . . 1.800 2.744 2.104 3.409 1.609 8 6 "[ -** *+ *]" 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 12 _Distance_constraint_stats_list.Viol_count 108 _Distance_constraint_stats_list.Viol_total 256.983 _Distance_constraint_stats_list.Viol_max 0.742 _Distance_constraint_stats_list.Viol_rms 0.1625 _Distance_constraint_stats_list.Viol_average_all_restraints 0.2142 _Distance_constraint_stats_list.Viol_average_violations_only 0.2379 _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 10 LEU 4.382 0.444 5 0 "[ . 1]" 1 12 HIS 9.307 0.369 9 0 "[ . 1]" 1 14 ILE 12.009 0.742 7 4 "[* . +* -]" 1 17 PHE 12.009 0.742 7 4 "[* . +* -]" 1 19 ILE 9.307 0.369 9 0 "[ . 1]" 1 21 GLU 4.382 0.444 5 0 "[ . 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 10 LEU H 1 21 GLU O . . 1.800 1.965 1.833 2.244 0.444 5 0 "[ . 1]" 2 2 1 10 LEU N 1 21 GLU O . . 2.700 2.866 2.744 3.081 0.381 5 0 "[ . 1]" 2 3 1 10 LEU O 1 21 GLU H . . 1.800 1.812 1.718 2.074 0.274 4 0 "[ . 1]" 2 4 1 10 LEU O 1 21 GLU N . . 2.700 2.743 2.642 3.021 0.321 4 0 "[ . 1]" 2 5 1 12 HIS H 1 19 ILE O . . 1.800 1.949 1.834 2.043 0.243 1 0 "[ . 1]" 2 6 1 12 HIS N 1 19 ILE O . . 2.700 2.895 2.736 3.015 0.315 8 0 "[ . 1]" 2 7 1 12 HIS O 1 19 ILE H . . 1.800 2.101 2.027 2.169 0.369 9 0 "[ . 1]" 2 8 1 12 HIS O 1 19 ILE N . . 2.700 2.987 2.899 3.031 0.331 4 0 "[ . 1]" 2 9 1 14 ILE H 1 17 PHE O . . 1.800 2.252 2.049 2.542 0.742 7 4 "[- . +* *]" 2 10 1 14 ILE N 1 17 PHE O . . 2.700 3.072 2.893 3.346 0.646 7 4 "[* . +* -]" 2 11 1 14 ILE O 1 17 PHE H . . 1.800 2.021 1.919 2.124 0.324 10 0 "[ . 1]" 2 12 1 14 ILE O 1 17 PHE N . . 2.700 2.850 2.670 3.028 0.328 10 0 "[ . 1]" 2 stop_ save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 1:55:38 AM GMT (wattos1)