NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
596108 | 2n0f | 25523 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0f 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 104 _Distance_constraint_stats_list.Viol_count 109 _Distance_constraint_stats_list.Viol_total 104.065 _Distance_constraint_stats_list.Viol_max 0.192 _Distance_constraint_stats_list.Viol_rms 0.0164 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0028 _Distance_constraint_stats_list.Viol_average_violations_only 0.0502 _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 3 HIS 0.222 0.112 8 0 "[ . 1 . ]" 1 4 TRP 4.722 0.192 10 0 "[ . 1 . ]" 1 5 ALA 0.960 0.053 2 0 "[ . 1 . ]" 1 6 VAL 1.199 0.070 14 0 "[ . 1 . ]" 1 7 GLY 0.082 0.006 17 0 "[ . 1 . ]" 1 8 HIS 1.751 0.192 10 0 "[ . 1 . ]" 1 9 LEU 0.919 0.099 17 0 "[ . 1 . ]" 1 10 MET 0.343 0.121 6 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 3 HIS HA 1 3 HIS QB . . 2.780 2.499 2.283 2.530 . 0 0 "[ . 1 . ]" 1 2 1 3 HIS HA 1 3 HIS HD2 . . 3.910 3.120 2.314 4.022 0.112 8 0 "[ . 1 . ]" 1 3 1 3 HIS QB 1 3 HIS HD2 . . 3.220 2.895 2.668 3.150 . 0 0 "[ . 1 . ]" 1 4 1 3 HIS QB 1 4 TRP H . . 3.720 2.100 2.002 2.404 . 0 0 "[ . 1 . ]" 1 5 1 3 HIS QB 1 4 TRP QB . . 4.500 4.290 4.164 4.519 0.019 17 0 "[ . 1 . ]" 1 6 1 3 HIS QB 1 5 ALA H . . 4.680 2.511 2.485 2.738 . 0 0 "[ . 1 . ]" 1 7 1 3 HIS QB 1 6 VAL HA . . 5.120 4.697 4.654 4.790 . 0 0 "[ . 1 . ]" 1 8 1 3 HIS QB 1 6 VAL HB . . 4.500 4.125 4.095 4.248 . 0 0 "[ . 1 . ]" 1 9 1 3 HIS QB 1 6 VAL MG2 . . 4.280 1.952 1.924 2.086 . 0 0 "[ . 1 . ]" 1 10 1 4 TRP H 1 4 TRP QB . . 2.940 2.560 2.541 2.595 . 0 0 "[ . 1 . ]" 1 11 1 4 TRP H 1 4 TRP HD1 . . 3.560 2.209 2.197 2.232 . 0 0 "[ . 1 . ]" 1 12 1 4 TRP H 1 5 ALA H . . 3.560 2.456 2.410 2.488 . 0 0 "[ . 1 . ]" 1 13 1 4 TRP H 1 5 ALA MB . . 4.560 4.082 4.038 4.121 . 0 0 "[ . 1 . ]" 1 14 1 4 TRP H 1 6 VAL H . . 4.770 3.791 3.749 3.813 . 0 0 "[ . 1 . ]" 1 15 1 4 TRP HA 1 4 TRP QB . . 2.680 2.180 2.178 2.181 . 0 0 "[ . 1 . ]" 1 16 1 4 TRP HA 1 4 TRP HE3 . . 4.340 4.275 4.256 4.285 . 0 0 "[ . 1 . ]" 1 17 1 4 TRP HA 1 5 ALA HA . . 4.800 4.780 4.767 4.788 . 0 0 "[ . 1 . ]" 1 18 1 4 TRP HA 1 5 ALA MB . . 5.040 5.016 5.009 5.023 . 0 0 "[ . 1 . ]" 1 19 1 4 TRP HA 1 6 VAL H . . 4.180 3.705 3.669 3.768 . 0 0 "[ . 1 . ]" 1 20 1 4 TRP HA 1 7 GLY H . . 4.240 3.701 3.676 3.717 . 0 0 "[ . 1 . ]" 1 21 1 4 TRP QB 1 4 TRP HD1 . . 2.690 2.668 2.666 2.671 . 0 0 "[ . 1 . ]" 1 22 1 4 TRP QB 1 4 TRP HE1 . . 4.730 4.497 4.495 4.498 . 0 0 "[ . 1 . ]" 1 23 1 4 TRP QB 1 4 TRP HE3 . . 3.050 2.500 2.497 2.505 . 0 0 "[ . 1 . ]" 1 24 1 4 TRP QB 1 4 TRP HZ3 . . 5.360 4.757 4.755 4.761 . 0 0 "[ . 1 . ]" 1 25 1 4 TRP QB 1 5 ALA H . . 3.640 3.426 3.419 3.432 . 0 0 "[ . 1 . ]" 1 26 1 4 TRP QB 1 5 ALA HA . . 4.650 4.374 4.364 4.386 . 0 0 "[ . 1 . ]" 1 27 1 4 TRP QB 1 5 ALA MB . . 4.630 4.514 4.504 4.549 . 0 0 "[ . 1 . ]" 1 28 1 4 TRP QB 1 6 VAL H . . 4.890 4.671 4.644 4.712 . 0 0 "[ . 1 . ]" 1 29 1 4 TRP QB 1 7 GLY QA . . 5.500 5.504 5.502 5.506 0.006 17 0 "[ . 1 . ]" 1 30 1 4 TRP QB 1 8 HIS HD2 . . 5.500 5.397 4.523 5.692 0.192 10 0 "[ . 1 . ]" 1 31 1 4 TRP HD1 1 5 ALA H . . 4.160 3.439 3.427 3.451 . 0 0 "[ . 1 . ]" 1 32 1 4 TRP HD1 1 5 ALA MB . . 4.690 4.436 4.395 4.519 . 0 0 "[ . 1 . ]" 1 33 1 4 TRP HD1 1 6 VAL MG2 . . 5.500 5.558 5.554 5.570 0.070 14 0 "[ . 1 . ]" 1 34 1 4 TRP HE3 1 5 ALA H . . 4.240 3.967 3.938 3.988 . 0 0 "[ . 1 . ]" 1 35 1 4 TRP HE3 1 5 ALA HA . . 3.640 3.186 3.165 3.205 . 0 0 "[ . 1 . ]" 1 36 1 4 TRP HE3 1 5 ALA MB . . 4.310 4.058 4.014 4.083 . 0 0 "[ . 1 . ]" 1 37 1 4 TRP HE3 1 8 HIS H . . 4.550 4.485 4.450 4.516 . 0 0 "[ . 1 . ]" 1 38 1 4 TRP HH2 1 5 ALA HA . . 4.850 4.901 4.899 4.903 0.053 2 0 "[ . 1 . ]" 1 39 1 4 TRP HH2 1 5 ALA MB . . 4.900 3.977 3.818 4.022 . 0 0 "[ . 1 . ]" 1 40 1 4 TRP HH2 1 9 LEU MD1 . . 5.210 4.794 4.063 5.094 . 0 0 "[ . 1 . ]" 1 41 1 4 TRP HZ2 1 5 ALA MB . . 5.040 3.757 3.716 3.820 . 0 0 "[ . 1 . ]" 1 42 1 4 TRP HZ3 1 5 ALA HA . . 4.130 3.784 3.767 3.801 . 0 0 "[ . 1 . ]" 1 43 1 4 TRP HZ3 1 5 ALA MB . . 4.250 4.087 3.972 4.127 . 0 0 "[ . 1 . ]" 1 44 1 4 TRP HZ3 1 8 HIS HB2 . . 4.530 3.881 3.819 3.925 . 0 0 "[ . 1 . ]" 1 45 1 4 TRP HZ3 1 8 HIS HB3 . . 4.630 4.612 4.606 4.630 . 0 0 "[ . 1 . ]" 1 46 1 4 TRP HZ3 1 9 LEU MD2 . . 4.360 4.402 4.258 4.459 0.099 17 0 "[ . 1 . ]" 1 47 1 4 TRP HZ3 1 9 LEU HG . . 5.040 4.934 4.440 5.041 0.001 19 0 "[ . 1 . ]" 1 48 1 5 ALA H 1 5 ALA MB . . 3.110 2.071 2.011 2.112 . 0 0 "[ . 1 . ]" 1 49 1 5 ALA H 1 6 VAL H . . 3.390 2.601 2.576 2.617 . 0 0 "[ . 1 . ]" 1 50 1 5 ALA H 1 6 VAL MG2 . . 4.040 3.483 3.446 3.571 . 0 0 "[ . 1 . ]" 1 51 1 5 ALA HA 1 6 VAL HA . . 4.810 4.786 4.767 4.798 . 0 0 "[ . 1 . ]" 1 52 1 5 ALA HA 1 8 HIS HB2 . . 4.220 3.025 2.874 3.121 . 0 0 "[ . 1 . ]" 1 53 1 5 ALA HA 1 8 HIS HB3 . . 4.600 4.433 4.332 4.577 . 0 0 "[ . 1 . ]" 1 54 1 5 ALA MB 1 6 VAL H . . 3.400 3.096 3.078 3.128 . 0 0 "[ . 1 . ]" 1 55 1 5 ALA MB 1 6 VAL HA . . 4.190 3.868 3.842 3.931 . 0 0 "[ . 1 . ]" 1 56 1 5 ALA MB 1 6 VAL HB . . 5.290 5.233 5.218 5.249 . 0 0 "[ . 1 . ]" 1 57 1 5 ALA MB 1 6 VAL MG2 . . 4.110 3.478 3.448 3.535 . 0 0 "[ . 1 . ]" 1 58 1 5 ALA MB 1 9 LEU MD1 . . 4.330 1.916 1.833 1.997 . 0 0 "[ . 1 . ]" 1 59 1 6 VAL H 1 6 VAL HB . . 3.060 2.709 2.695 2.716 . 0 0 "[ . 1 . ]" 1 60 1 6 VAL H 1 6 VAL MG1 . . 3.900 3.780 3.777 3.792 . 0 0 "[ . 1 . ]" 1 61 1 6 VAL H 1 6 VAL MG2 . . 3.080 1.828 1.764 1.962 . 0 0 "[ . 1 . ]" 1 62 1 6 VAL H 1 7 GLY H . . 3.600 2.544 2.533 2.550 . 0 0 "[ . 1 . ]" 1 63 1 6 VAL H 1 8 HIS H . . 5.410 4.524 4.330 4.721 . 0 0 "[ . 1 . ]" 1 64 1 6 VAL HA 1 6 VAL HB . . 3.020 3.025 3.011 3.031 0.011 6 0 "[ . 1 . ]" 1 65 1 6 VAL HA 1 6 VAL MG1 . . 3.090 2.280 2.213 2.354 . 0 0 "[ . 1 . ]" 1 66 1 6 VAL HA 1 6 VAL MG2 . . 3.010 2.488 2.423 2.532 . 0 0 "[ . 1 . ]" 1 67 1 6 VAL HA 1 9 LEU H . . 5.190 4.707 4.476 4.885 . 0 0 "[ . 1 . ]" 1 68 1 6 VAL HA 1 10 MET H . . 4.470 2.993 2.773 3.350 . 0 0 "[ . 1 . ]" 1 69 1 6 VAL HB 1 7 GLY H . . 3.500 3.015 3.003 3.030 . 0 0 "[ . 1 . ]" 1 70 1 6 VAL MG1 1 7 GLY H . . 4.080 3.972 3.963 3.997 . 0 0 "[ . 1 . ]" 1 71 1 6 VAL MG2 1 7 GLY H . . 4.490 3.721 3.712 3.752 . 0 0 "[ . 1 . ]" 1 72 1 7 GLY H 1 7 GLY QA . . 2.510 2.261 2.257 2.265 . 0 0 "[ . 1 . ]" 1 73 1 7 GLY H 1 8 HIS H . . 3.810 2.542 2.416 2.662 . 0 0 "[ . 1 . ]" 1 74 1 7 GLY H 1 9 LEU H . . 4.420 4.244 4.011 4.397 . 0 0 "[ . 1 . ]" 1 75 1 7 GLY H 1 10 MET H . . 4.760 4.493 4.333 4.683 . 0 0 "[ . 1 . ]" 1 76 1 7 GLY QA 1 8 HIS H . . 3.260 2.572 2.482 2.662 . 0 0 "[ . 1 . ]" 1 77 1 7 GLY QA 1 8 HIS HA . . 4.220 4.010 4.005 4.016 . 0 0 "[ . 1 . ]" 1 78 1 7 GLY QA 1 8 HIS HD2 . . 4.300 3.817 3.168 4.144 . 0 0 "[ . 1 . ]" 1 79 1 7 GLY QA 1 9 LEU H . . 5.490 4.642 4.373 4.866 . 0 0 "[ . 1 . ]" 1 80 1 7 GLY QA 1 10 MET H . . 5.040 4.481 4.139 4.906 . 0 0 "[ . 1 . ]" 1 81 1 8 HIS H 1 8 HIS HB2 . . 3.610 2.174 2.103 2.340 . 0 0 "[ . 1 . ]" 1 82 1 8 HIS H 1 8 HIS HB3 . . 3.700 3.514 3.455 3.600 . 0 0 "[ . 1 . ]" 1 83 1 8 HIS H 1 8 HIS HD2 . . 4.040 2.882 2.386 3.139 . 0 0 "[ . 1 . ]" 1 84 1 8 HIS H 1 9 LEU H . . 3.640 2.887 2.765 3.074 . 0 0 "[ . 1 . ]" 1 85 1 8 HIS HA 1 8 HIS HD2 . . 3.470 3.064 2.709 3.580 0.110 17 0 "[ . 1 . ]" 1 86 1 8 HIS HB2 1 8 HIS HD2 . . 3.520 3.161 2.927 3.406 . 0 0 "[ . 1 . ]" 1 87 1 8 HIS HB2 1 9 LEU H . . 3.820 2.434 2.160 2.585 . 0 0 "[ . 1 . ]" 1 88 1 8 HIS HB3 1 9 LEU H . . 3.820 2.755 2.568 2.989 . 0 0 "[ . 1 . ]" 1 89 1 9 LEU H 1 9 LEU QB . . 3.150 2.679 2.651 2.690 . 0 0 "[ . 1 . ]" 1 90 1 9 LEU H 1 9 LEU MD1 . . 4.200 3.607 3.521 3.628 . 0 0 "[ . 1 . ]" 1 91 1 9 LEU H 1 9 LEU MD2 . . 4.260 2.637 2.567 2.950 . 0 0 "[ . 1 . ]" 1 92 1 9 LEU H 1 9 LEU HG . . 3.310 1.934 1.913 1.959 . 0 0 "[ . 1 . ]" 1 93 1 9 LEU HA 1 9 LEU MD1 . . 4.140 3.864 3.840 3.935 . 0 0 "[ . 1 . ]" 1 94 1 9 LEU HA 1 9 LEU MD2 . . 3.330 2.235 2.207 2.293 . 0 0 "[ . 1 . ]" 1 95 1 9 LEU HB2 1 9 LEU MD1 . . 3.510 2.391 2.317 2.430 . 0 0 "[ . 1 . ]" 1 96 1 9 LEU HB3 1 9 LEU MD1 . . 3.510 2.296 2.261 2.375 . 0 0 "[ . 1 . ]" 1 97 1 9 LEU MD1 1 10 MET H . . 5.430 3.991 3.850 4.162 . 0 0 "[ . 1 . ]" 1 98 1 10 MET H 1 10 MET HB2 . . 3.910 2.581 2.135 3.843 . 0 0 "[ . 1 . ]" 1 99 1 10 MET H 1 10 MET QB . . 3.210 2.386 2.096 3.026 . 0 0 "[ . 1 . ]" 1 100 1 10 MET H 1 10 MET HB3 . . 3.910 3.384 2.938 3.708 . 0 0 "[ . 1 . ]" 1 101 1 10 MET H 1 10 MET ME . . 3.760 3.524 3.017 3.881 0.121 6 0 "[ . 1 . ]" 1 102 1 10 MET H 1 10 MET HG2 . . 4.520 3.617 1.913 4.533 0.013 18 0 "[ . 1 . ]" 1 103 1 10 MET H 1 10 MET QG . . 3.830 3.074 1.899 3.832 0.002 11 0 "[ . 1 . ]" 1 104 1 10 MET H 1 10 MET HG3 . . 4.520 3.624 2.846 4.148 . 0 0 "[ . 1 . ]" 1 stop_ save_
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