NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
543774 | 2yka | 17693 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2yka 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 62 _Distance_constraint_stats_list.Viol_count 125 _Distance_constraint_stats_list.Viol_total 128.295 _Distance_constraint_stats_list.Viol_max 0.140 _Distance_constraint_stats_list.Viol_rms 0.0197 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0052 _Distance_constraint_stats_list.Viol_average_violations_only 0.0513 _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 43 LEU 1.337 0.128 14 0 "[ . 1 . 2]" 1 47 VAL 1.398 0.119 14 0 "[ . 1 . 2]" 1 52 ILE 0.038 0.016 20 0 "[ . 1 . 2]" 1 54 GLU 1.457 0.124 11 0 "[ . 1 . 2]" 1 55 LEU 0.024 0.014 10 0 "[ . 1 . 2]" 1 59 PHE 1.891 0.140 17 0 "[ . 1 . 2]" 1 96 TYR 0.000 0.000 . 0 "[ . 1 . 2]" 1 99 VAL 0.016 0.016 17 0 "[ . 1 . 2]" 1 100 PRO 0.005 0.002 6 0 "[ . 1 . 2]" 1 101 LEU 0.246 0.027 9 0 "[ . 1 . 2]" 1 106 MET 1.894 0.140 17 0 "[ . 1 . 2]" 2 11 TRP 2.787 0.128 14 0 "[ . 1 . 2]" 2 12 ALA 1.457 0.124 11 0 "[ . 1 . 2]" 2 14 ARG 0.101 0.027 9 0 "[ . 1 . 2]" 2 15 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 2 16 ARG 0.010 0.008 18 0 "[ . 1 . 2]" 2 18 ALA 0.134 0.020 20 0 "[ . 1 . 2]" 2 19 ALA 0.019 0.019 16 0 "[ . 1 . 2]" 2 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 2 22 ARG 0.016 0.016 17 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 43 LEU MD1 2 11 TRP HE1 . . 5.500 5.567 5.514 5.628 0.128 14 0 "[ . 1 . 2]" 1 2 1 43 LEU MD1 2 11 TRP HH2 . . 5.500 5.029 4.910 5.128 . 0 0 "[ . 1 . 2]" 1 3 1 43 LEU MD1 2 11 TRP HZ2 . . 5.500 4.421 4.396 4.458 . 0 0 "[ . 1 . 2]" 1 4 1 43 LEU MD2 2 11 TRP HZ2 . . 5.500 3.747 3.600 3.958 . 0 0 "[ . 1 . 2]" 1 5 1 47 VAL H 2 11 TRP HH2 . . 5.500 5.570 5.540 5.619 0.119 14 0 "[ . 1 . 2]" 1 6 1 47 VAL H 2 11 TRP HZ2 . . 5.500 4.698 4.510 4.923 . 0 0 "[ . 1 . 2]" 1 7 1 47 VAL MG1 2 11 TRP HE1 . . 5.500 5.101 4.902 5.364 . 0 0 "[ . 1 . 2]" 1 8 1 47 VAL MG1 2 11 TRP HH2 . . 5.500 3.881 2.336 4.375 . 0 0 "[ . 1 . 2]" 1 9 1 47 VAL MG1 2 11 TRP HZ2 . . 5.500 4.026 3.494 4.306 . 0 0 "[ . 1 . 2]" 1 10 1 47 VAL MG2 2 11 TRP HH2 . . 5.000 2.335 2.193 2.691 . 0 0 "[ . 1 . 2]" 1 11 1 52 ILE MD 2 11 TRP HZ3 . . 5.500 5.376 5.090 5.516 0.016 20 0 "[ . 1 . 2]" 1 12 1 54 GLU HA 2 12 ALA MB . . 5.500 5.565 5.519 5.624 0.124 11 0 "[ . 1 . 2]" 1 13 1 54 GLU HB2 2 12 ALA MB . . 5.000 4.286 4.186 4.356 . 0 0 "[ . 1 . 2]" 1 14 1 54 GLU HB3 2 12 ALA MB . . 5.000 4.976 4.871 5.032 0.032 13 0 "[ . 1 . 2]" 1 15 1 54 GLU HG2 2 12 ALA MB . . 4.000 3.455 3.290 3.624 . 0 0 "[ . 1 . 2]" 1 16 1 54 GLU HG3 2 12 ALA MB . . 4.000 2.588 2.510 2.641 . 0 0 "[ . 1 . 2]" 1 17 1 55 LEU H 2 11 TRP HZ3 . . 5.500 5.376 5.110 5.514 0.014 10 0 "[ . 1 . 2]" 1 18 1 55 LEU HA 2 12 ALA MB . . 4.000 2.933 2.706 3.198 . 0 0 "[ . 1 . 2]" 1 19 1 55 LEU MD1 2 11 TRP HH2 . . 5.500 4.575 4.345 4.741 . 0 0 "[ . 1 . 2]" 1 20 1 55 LEU MD1 2 11 TRP HZ3 . . 5.500 4.103 3.791 4.360 . 0 0 "[ . 1 . 2]" 1 21 1 55 LEU MD1 2 12 ALA MB . . 4.000 2.741 2.650 2.959 . 0 0 "[ . 1 . 2]" 1 22 1 55 LEU MD1 2 16 ARG H . . 5.500 2.965 2.458 3.475 . 0 0 "[ . 1 . 2]" 1 23 1 55 LEU MD1 2 16 ARG HD2 . . 5.500 4.570 3.456 5.508 0.008 18 0 "[ . 1 . 2]" 1 24 1 55 LEU MD1 2 16 ARG HG2 . . 5.500 3.866 2.326 5.375 . 0 0 "[ . 1 . 2]" 1 25 1 55 LEU MD1 2 16 ARG HG3 . . 5.000 3.552 1.897 4.868 . 0 0 "[ . 1 . 2]" 1 26 1 55 LEU MD2 2 11 TRP HH2 . . 5.500 3.468 3.295 3.600 . 0 0 "[ . 1 . 2]" 1 27 1 55 LEU MD2 2 11 TRP HZ3 . . 5.500 3.101 2.981 3.247 . 0 0 "[ . 1 . 2]" 1 28 1 55 LEU MD2 2 12 ALA MB . . 5.500 3.779 3.671 3.944 . 0 0 "[ . 1 . 2]" 1 29 1 55 LEU MD2 2 15 VAL MG1 . . 4.500 2.922 2.453 3.229 . 0 0 "[ . 1 . 2]" 1 30 1 59 PHE HE1 1 106 MET ME . . 5.000 5.095 5.067 5.140 0.140 17 0 "[ . 1 . 2]" 1 31 1 96 TYR HE1 2 20 ALA MB . . 5.500 4.823 4.486 5.491 . 0 0 "[ . 1 . 2]" 1 32 1 99 VAL HA 2 18 ALA MB . . 5.500 4.476 4.321 4.601 . 0 0 "[ . 1 . 2]" 1 33 1 99 VAL HA 2 22 ARG HD2 . . 5.500 3.635 2.675 4.994 . 0 0 "[ . 1 . 2]" 1 34 1 99 VAL HB 2 18 ALA MB . . 5.500 4.469 4.306 4.715 . 0 0 "[ . 1 . 2]" 1 35 1 99 VAL MG1 2 18 ALA MB . . 4.500 2.003 1.905 2.181 . 0 0 "[ . 1 . 2]" 1 36 1 99 VAL MG1 2 19 ALA HA . . 4.500 2.869 2.587 3.060 . 0 0 "[ . 1 . 2]" 1 37 1 99 VAL MG1 2 19 ALA MB . . 5.500 2.400 2.234 2.651 . 0 0 "[ . 1 . 2]" 1 38 1 99 VAL MG1 2 22 ARG HD2 . . 5.000 3.947 2.790 5.016 0.016 17 0 "[ . 1 . 2]" 1 39 1 99 VAL MG2 2 18 ALA MB . . 4.000 3.687 3.534 3.726 . 0 0 "[ . 1 . 2]" 1 40 1 99 VAL MG2 2 19 ALA HA . . 5.000 2.034 1.921 2.501 . 0 0 "[ . 1 . 2]" 1 41 1 99 VAL MG2 2 22 ARG HD2 . . 5.500 3.642 2.326 4.570 . 0 0 "[ . 1 . 2]" 1 42 1 100 PRO HD2 2 18 ALA MB . . 5.500 3.957 3.769 4.058 . 0 0 "[ . 1 . 2]" 1 43 1 100 PRO HD2 2 22 ARG HD2 . . 5.500 3.019 2.210 4.371 . 0 0 "[ . 1 . 2]" 1 44 1 100 PRO HD3 2 18 ALA MB . . 5.500 5.418 5.245 5.502 0.002 6 0 "[ . 1 . 2]" 1 45 1 100 PRO HD3 2 22 ARG HD2 . . 5.500 3.939 3.095 5.160 . 0 0 "[ . 1 . 2]" 1 46 1 101 LEU HA 2 18 ALA MB . . 5.500 4.053 3.739 4.396 . 0 0 "[ . 1 . 2]" 1 47 1 101 LEU MD1 2 11 TRP HD1 . . 5.500 4.740 4.189 5.040 . 0 0 "[ . 1 . 2]" 1 48 1 101 LEU MD1 2 14 ARG HB2 . . 4.500 3.216 1.964 4.234 . 0 0 "[ . 1 . 2]" 1 49 1 101 LEU MD1 2 14 ARG HD3 . . 5.500 3.512 2.575 4.282 . 0 0 "[ . 1 . 2]" 1 50 1 101 LEU MD1 2 14 ARG HG3 . . 4.500 2.656 1.980 3.747 . 0 0 "[ . 1 . 2]" 1 51 1 101 LEU MD1 2 18 ALA MB . . 4.500 2.926 2.806 3.443 . 0 0 "[ . 1 . 2]" 1 52 1 101 LEU MD1 2 19 ALA MB . . 5.500 5.155 4.903 5.519 0.019 16 0 "[ . 1 . 2]" 1 53 1 101 LEU MD2 2 11 TRP HE1 . . 4.500 1.974 1.858 2.185 . 0 0 "[ . 1 . 2]" 1 54 1 101 LEU MD2 2 11 TRP HZ2 . . 4.500 2.981 2.676 3.831 . 0 0 "[ . 1 . 2]" 1 55 1 101 LEU MD2 2 14 ARG HB2 . . 5.000 4.862 3.394 5.027 0.027 9 0 "[ . 1 . 2]" 1 56 1 101 LEU MD2 2 14 ARG HD3 . . 5.500 3.870 2.884 4.292 . 0 0 "[ . 1 . 2]" 1 57 1 101 LEU MD2 2 14 ARG HG3 . . 4.500 3.629 3.264 4.460 . 0 0 "[ . 1 . 2]" 1 58 1 101 LEU MD2 2 18 ALA MB . . 5.000 4.994 4.910 5.020 0.020 20 0 "[ . 1 . 2]" 1 59 1 106 MET ME 2 15 VAL MG2 . . 5.500 3.240 2.268 3.965 . 0 0 "[ . 1 . 2]" 1 60 1 106 MET ME 2 18 ALA MB . . 5.500 5.329 5.107 5.503 0.003 11 0 "[ . 1 . 2]" 1 61 2 11 TRP HE3 2 12 ALA MB . . 5.500 3.129 3.034 3.330 . 0 0 "[ . 1 . 2]" 1 62 2 11 TRP HZ3 2 12 ALA MB . . 5.500 3.732 3.633 3.913 . 0 0 "[ . 1 . 2]" 1 stop_ save_
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