NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
468183 | 1a1p | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1a1p 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 80 _Distance_constraint_stats_list.Viol_count 349 _Distance_constraint_stats_list.Viol_total 682.453 _Distance_constraint_stats_list.Viol_max 0.291 _Distance_constraint_stats_list.Viol_rms 0.0506 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0193 _Distance_constraint_stats_list.Viol_average_violations_only 0.0931 _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 ILE 0.220 0.050 3 0 "[ . 1 . 2 ]" 1 2 CYS 0.958 0.142 12 0 "[ . 1 . 2 ]" 1 3 VAL 9.281 0.291 11 0 "[ . 1 . 2 ]" 1 4 VAL 11.833 0.291 11 0 "[ . 1 . 2 ]" 1 5 GLN 10.251 0.286 4 0 "[ . 1 . 2 ]" 1 6 ASP 9.286 0.286 4 0 "[ . 1 . 2 ]" 1 7 TRP 8.045 0.260 21 0 "[ . 1 . 2 ]" 1 8 GLY 5.619 0.260 21 0 "[ . 1 . 2 ]" 1 9 HIS 1.750 0.164 9 0 "[ . 1 . 2 ]" 1 10 HIS 0.863 0.092 3 0 "[ . 1 . 2 ]" 1 11 ARG 2.193 0.189 15 0 "[ . 1 . 2 ]" 1 12 CYS 1.255 0.178 9 0 "[ . 1 . 2 ]" 1 13 THR 0.324 0.073 12 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 ILE HA 1 2 CYS H 3.500 . 3.500 3.097 2.236 3.550 0.050 3 0 "[ . 1 . 2 ]" 1 2 1 1 ILE HB 1 2 CYS H 6.000 3.000 6.000 4.000 2.969 4.681 0.031 4 0 "[ . 1 . 2 ]" 1 3 1 3 VAL H 1 4 VAL H 3.500 . 3.500 1.955 1.782 2.260 0.018 17 0 "[ . 1 . 2 ]" 1 4 1 2 CYS QB 1 3 VAL H 3.500 . 3.500 3.510 3.330 3.642 0.142 12 0 "[ . 1 . 2 ]" 1 5 1 2 CYS HA 1 3 VAL H 3.500 . 3.500 2.202 2.175 2.222 . 0 0 "[ . 1 . 2 ]" 1 6 1 3 VAL H 1 3 VAL QG 2.900 . 3.400 2.927 2.690 3.102 . 0 0 "[ . 1 . 2 ]" 1 7 1 3 VAL H 1 3 VAL HB 3.500 . 3.500 2.503 2.279 2.831 . 0 0 "[ . 1 . 2 ]" 1 8 1 11 ARG H 1 12 CYS H 3.500 . 3.500 3.058 2.341 3.678 0.178 9 0 "[ . 1 . 2 ]" 1 9 1 11 ARG QB 1 12 CYS H 5.000 . 5.000 3.960 3.733 4.107 . 0 0 "[ . 1 . 2 ]" 1 10 1 11 ARG QG 1 12 CYS H 5.000 . 5.000 4.066 3.588 4.844 . 0 0 "[ . 1 . 2 ]" 1 11 1 12 CYS H 1 12 CYS HB2 3.500 . 3.500 2.248 2.050 2.415 . 0 0 "[ . 1 . 2 ]" 1 12 1 12 CYS H 1 12 CYS HB3 3.500 . 3.500 3.514 3.421 3.567 0.067 16 0 "[ . 1 . 2 ]" 1 13 1 11 ARG HA 1 12 CYS H 2.900 . 2.900 2.474 2.161 2.827 . 0 0 "[ . 1 . 2 ]" 1 14 1 10 HIS H 1 10 HIS QB 3.500 . 3.500 2.374 1.982 3.179 . 0 0 "[ . 1 . 2 ]" 1 15 1 10 HIS HA 1 11 ARG H 3.500 . 3.500 3.530 3.403 3.592 0.092 3 0 "[ . 1 . 2 ]" 1 16 1 10 HIS QB 1 11 ARG H 3.500 . 3.500 1.934 1.774 2.561 0.026 1 0 "[ . 1 . 2 ]" 1 17 1 11 ARG H 1 11 ARG QB 3.500 . 3.500 3.190 2.655 3.372 . 0 0 "[ . 1 . 2 ]" 1 18 1 11 ARG H 1 11 ARG QG 3.500 . 3.500 2.664 2.057 3.681 0.181 9 0 "[ . 1 . 2 ]" 1 19 1 7 TRP QB 1 8 GLY H 3.500 . 3.500 3.594 3.530 3.686 0.186 15 0 "[ . 1 . 2 ]" 1 20 1 4 VAL HA 1 5 GLN H 2.900 . 2.900 2.422 2.268 2.608 . 0 0 "[ . 1 . 2 ]" 1 21 1 8 GLY H 1 9 HIS H 3.500 . 3.500 3.563 3.483 3.664 0.164 9 0 "[ . 1 . 2 ]" 1 22 1 4 VAL QG 1 5 GLN H 3.500 . 4.000 1.829 1.746 2.241 0.054 6 0 "[ . 1 . 2 ]" 1 23 1 7 TRP H 1 8 GLY H 3.500 . 3.500 2.044 1.860 2.461 . 0 0 "[ . 1 . 2 ]" 1 24 1 5 GLN H 1 6 ASP H 3.500 . 3.500 3.502 2.576 3.646 0.146 16 0 "[ . 1 . 2 ]" 1 25 1 5 GLN H 1 5 GLN QG 3.500 . 3.500 2.753 2.285 3.601 0.101 4 0 "[ . 1 . 2 ]" 1 26 1 3 VAL QG 1 5 GLN H 5.000 . 5.500 5.230 4.538 5.582 0.082 4 0 "[ . 1 . 2 ]" 1 27 1 4 VAL HB 1 5 GLN H 3.500 . 3.500 3.653 3.587 3.756 0.256 4 0 "[ . 1 . 2 ]" 1 28 1 7 TRP HA 1 8 GLY H 3.500 . 3.500 3.413 3.371 3.453 . 0 0 "[ . 1 . 2 ]" 1 29 1 12 CYS HB3 1 13 THR H 5.000 . 5.000 2.701 1.851 4.437 . 0 0 "[ . 1 . 2 ]" 1 30 1 12 CYS HA 1 13 THR H 3.500 . 3.500 3.260 2.318 3.573 0.073 12 0 "[ . 1 . 2 ]" 1 31 1 4 VAL H 1 4 VAL QG 3.500 . 4.000 1.859 1.786 2.099 0.014 10 0 "[ . 1 . 2 ]" 1 32 1 3 VAL QG 1 4 VAL H 3.500 . 4.000 3.590 3.325 3.659 . 0 0 "[ . 1 . 2 ]" 1 33 1 4 VAL H 1 4 VAL HB 2.900 . 2.900 2.734 2.397 2.959 0.059 6 0 "[ . 1 . 2 ]" 1 34 1 3 VAL HB 1 4 VAL H 3.500 . 3.500 3.642 3.593 3.770 0.270 3 0 "[ . 1 . 2 ]" 1 35 1 3 VAL HA 1 4 VAL H 2.900 . 2.900 3.144 3.097 3.191 0.291 11 0 "[ . 1 . 2 ]" 1 36 1 5 GLN QB 1 6 ASP H 3.500 . 3.500 3.728 3.657 3.786 0.286 4 0 "[ . 1 . 2 ]" 1 37 1 6 ASP H 1 7 TRP H 3.500 . 3.500 2.613 2.354 2.932 . 0 0 "[ . 1 . 2 ]" 1 38 1 6 ASP H 1 6 ASP QB 2.900 . 2.900 2.164 1.909 2.909 0.009 14 0 "[ . 1 . 2 ]" 1 39 1 5 GLN HA 1 6 ASP H 2.900 . 2.900 2.289 2.188 2.882 . 0 0 "[ . 1 . 2 ]" 1 40 1 5 GLN QG 1 6 ASP H 5.000 . 5.000 4.259 3.887 4.870 . 0 0 "[ . 1 . 2 ]" 1 41 1 8 GLY QA 1 9 HIS H 3.500 . 3.500 2.431 2.246 2.622 . 0 0 "[ . 1 . 2 ]" 1 42 1 9 HIS H 1 9 HIS HB2 3.500 . 3.500 2.296 2.066 2.698 . 0 0 "[ . 1 . 2 ]" 1 43 1 9 HIS H 1 9 HIS HB3 3.500 . 3.500 3.502 3.431 3.553 0.053 16 0 "[ . 1 . 2 ]" 1 44 1 7 TRP H 1 7 TRP HE3 5.000 . 5.000 3.749 3.602 4.147 . 0 0 "[ . 1 . 2 ]" 1 45 1 6 ASP HA 1 7 TRP H 3.500 . 3.500 3.485 3.426 3.552 0.052 20 0 "[ . 1 . 2 ]" 1 46 1 6 ASP QB 1 7 TRP H 3.500 . 3.500 2.807 2.384 2.992 . 0 0 "[ . 1 . 2 ]" 1 47 1 7 TRP H 1 7 TRP HD1 5.000 . 5.000 3.121 2.781 3.265 . 0 0 "[ . 1 . 2 ]" 1 48 1 7 TRP H 1 7 TRP QB 2.900 . 2.900 2.924 2.664 2.996 0.096 8 0 "[ . 1 . 2 ]" 1 49 1 5 GLN QB 1 7 TRP H 5.000 . 5.000 3.533 2.990 4.262 . 0 0 "[ . 1 . 2 ]" 1 50 1 5 GLN QG 1 7 TRP H 5.000 . 5.000 4.576 3.879 5.015 0.015 5 0 "[ . 1 . 2 ]" 1 51 1 7 TRP HE3 1 8 GLY QA 5.000 . 5.000 2.125 1.924 2.369 . 0 0 "[ . 1 . 2 ]" 1 52 1 7 TRP QB 1 7 TRP HE3 3.300 . 3.300 2.833 2.724 2.876 . 0 0 "[ . 1 . 2 ]" 1 53 1 7 TRP HA 1 7 TRP HE3 5.000 . 5.000 4.193 4.113 4.457 . 0 0 "[ . 1 . 2 ]" 1 54 1 5 GLN QB 1 5 GLN QE 6.000 3.000 6.000 3.389 2.961 3.597 0.039 19 0 "[ . 1 . 2 ]" 1 55 1 7 TRP QB 1 7 TRP HD1 3.300 . 3.300 2.488 2.470 2.505 . 0 0 "[ . 1 . 2 ]" 1 56 1 7 TRP HA 1 7 TRP HD1 5.000 . 5.000 4.391 4.141 4.490 . 0 0 "[ . 1 . 2 ]" 1 57 1 11 ARG QB 1 11 ARG HE 5.000 . 5.000 3.642 2.171 4.241 . 0 0 "[ . 1 . 2 ]" 1 58 1 10 HIS QB 1 10 HIS HD2 3.300 . 3.300 2.905 2.682 3.314 0.014 10 0 "[ . 1 . 2 ]" 1 59 1 11 ARG HA 1 11 ARG QG 3.300 . 3.300 3.261 2.855 3.489 0.189 15 0 "[ . 1 . 2 ]" 1 60 1 5 GLN HA 1 5 GLN QG 3.300 . 3.300 2.261 1.906 2.453 . 0 0 "[ . 1 . 2 ]" 1 61 1 5 GLN HA 1 5 GLN QB 2.700 . 2.700 2.438 2.326 2.539 . 0 0 "[ . 1 . 2 ]" 1 62 1 3 VAL HA 1 3 VAL QG 2.700 . 3.200 2.045 1.989 2.115 . 0 0 "[ . 1 . 2 ]" 1 63 1 3 VAL HA 1 4 VAL QG 5.000 . 5.500 3.980 3.620 4.491 . 0 0 "[ . 1 . 2 ]" 1 64 1 11 ARG QB 1 11 ARG QD 3.300 . 3.300 2.132 1.899 2.437 . 0 0 "[ . 1 . 2 ]" 1 65 1 3 VAL QG 1 6 ASP H 5.000 . 5.500 5.305 4.456 5.574 0.074 10 0 "[ . 1 . 2 ]" 1 66 1 4 VAL QG 1 6 ASP H 5.000 . 5.500 4.535 3.752 4.894 . 0 0 "[ . 1 . 2 ]" 1 67 1 6 ASP QB 1 7 TRP HD1 6.000 3.000 6.000 3.192 2.919 3.617 0.081 19 0 "[ . 1 . 2 ]" 1 68 1 6 ASP H 1 7 TRP HD1 6.000 3.000 6.000 4.338 3.944 4.954 . 0 0 "[ . 1 . 2 ]" 1 69 1 7 TRP HD1 1 8 GLY QA 6.000 3.000 6.000 6.109 6.019 6.260 0.260 21 0 "[ . 1 . 2 ]" 1 70 1 5 GLN QB 1 7 TRP HE1 6.000 3.000 6.000 5.557 5.074 6.024 0.024 14 0 "[ . 1 . 2 ]" 1 71 1 5 GLN QG 1 7 TRP HE1 6.000 3.000 6.000 5.062 3.990 5.936 . 0 0 "[ . 1 . 2 ]" 1 72 1 6 ASP QB 1 7 TRP HE3 6.000 3.000 6.000 6.093 5.926 6.168 0.168 15 0 "[ . 1 . 2 ]" 1 73 1 6 ASP H 1 7 TRP HE3 6.000 3.000 6.000 5.894 5.528 6.102 0.102 3 0 "[ . 1 . 2 ]" 1 74 1 6 ASP QB 1 9 HIS HD2 6.000 3.000 6.000 5.350 4.420 5.890 . 0 0 "[ . 1 . 2 ]" 1 75 1 5 GLN QG 1 9 HIS HD2 6.000 3.000 6.000 5.598 5.213 5.986 . 0 0 "[ . 1 . 2 ]" 1 76 1 4 VAL QG 1 10 HIS HD2 6.000 3.000 6.500 4.968 3.383 6.364 . 0 0 "[ . 1 . 2 ]" 1 77 1 9 HIS H 1 10 HIS H 5.000 . 5.000 4.577 4.207 4.668 . 0 0 "[ . 1 . 2 ]" 1 78 1 10 HIS H 1 11 ARG H 3.500 . 3.500 2.863 2.116 3.474 . 0 0 "[ . 1 . 2 ]" 1 79 1 12 CYS H 1 13 THR H 5.000 . 5.000 3.348 2.574 4.546 . 0 0 "[ . 1 . 2 ]" 1 80 1 6 ASP QB 1 8 GLY H 6.000 3.000 6.000 4.486 4.246 4.657 . 0 0 "[ . 1 . 2 ]" 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 1 _Distance_constraint_stats_list.Viol_count 0 _Distance_constraint_stats_list.Viol_total 0.000 _Distance_constraint_stats_list.Viol_max 0.000 _Distance_constraint_stats_list.Viol_rms 0.0000 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0000 _Distance_constraint_stats_list.Viol_average_violations_only 0.0000 _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 2 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 12 CYS 0.000 0.000 . 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 2 CYS SG 1 12 CYS SG 2.020 . 2.120 2.020 2.018 2.022 . 0 0 "[ . 1 . 2 ]" 2 stop_ save_
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