NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
643334 | 6rqs | 34400 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6rqs 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 117 _Distance_constraint_stats_list.Viol_count 163 _Distance_constraint_stats_list.Viol_total 370.312 _Distance_constraint_stats_list.Viol_max 1.156 _Distance_constraint_stats_list.Viol_rms 0.1148 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0317 _Distance_constraint_stats_list.Viol_average_violations_only 0.2272 _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 TRP 2.011 0.432 5 0 "[ . 1]" 1 4 ARG 19.089 1.156 9 10 [**-*****+*] 1 5 ARG 3.644 0.280 3 0 "[ . 1]" 1 6 TRP 2.628 0.280 3 0 "[ . 1]" 1 7 TRP 4.782 1.156 9 4 "[ - * +*]" 1 8 ARG 0.550 0.072 10 0 "[ . 1]" 1 9 ARG 1.425 0.130 5 0 "[ . 1]" 1 10 TRP 0.000 0.000 . 0 "[ . 1]" 1 11 TRP 0.012 0.009 4 0 "[ . 1]" 1 12 ARG 0.000 0.000 . 0 "[ . 1]" 1 13 ARG 0.893 0.118 8 0 "[ . 1]" 1 14 TRP 1.531 0.319 8 0 "[ . 1]" 1 15 ARG 11.167 0.839 3 5 "[* +-.** 1]" 1 16 ARG 0.000 0.000 . 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 TRP H 1 3 TRP HA 2.600 . 3.500 2.919 2.887 2.956 . 0 0 "[ . 1]" 1 2 1 3 TRP H 1 3 TRP QB 2.200 . 2.800 2.531 2.304 2.737 . 0 0 "[ . 1]" 1 3 1 3 TRP H 1 4 ARG H 2.800 . 3.800 3.414 2.193 4.232 0.432 5 0 "[ . 1]" 1 4 1 3 TRP HA 1 3 TRP QB 2.300 . 2.900 2.324 2.179 2.439 . 0 0 "[ . 1]" 1 5 1 3 TRP HA 1 4 ARG H 3.100 . 4.300 2.586 2.114 3.072 . 0 0 "[ . 1]" 1 6 1 3 TRP HA 1 6 TRP H 3.100 . 4.300 3.945 3.314 4.458 0.158 5 0 "[ . 1]" 1 7 1 3 TRP QB 1 4 ARG H 2.800 . 3.800 3.771 3.501 4.040 0.240 4 0 "[ . 1]" 1 8 1 3 TRP QB 1 4 ARG H 3.000 . 4.100 2.310 2.177 2.556 . 0 0 "[ . 1]" 1 9 1 4 ARG H 1 4 ARG HA 2.700 . 3.600 2.805 2.769 2.843 . 0 0 "[ . 1]" 1 10 1 4 ARG H 1 4 ARG HB2 2.800 . 3.800 3.264 2.487 3.591 . 0 0 "[ . 1]" 1 11 1 4 ARG H 1 4 ARG HB2 2.600 . 3.500 2.985 2.446 3.202 . 0 0 "[ . 1]" 1 12 1 4 ARG H 1 4 ARG HB3 2.600 . 6.000 3.057 2.373 3.618 . 0 0 "[ . 1]" 1 13 1 4 ARG H 1 4 ARG HB3 2.100 . 2.700 1.905 1.834 1.978 . 0 0 "[ . 1]" 1 14 1 4 ARG H 1 4 ARG QG 2.800 . 3.800 2.022 1.666 3.316 0.134 6 0 "[ . 1]" 1 15 1 4 ARG H 1 4 ARG QG 2.700 . 3.600 1.834 1.628 2.181 0.172 3 0 "[ . 1]" 1 16 1 4 ARG HA 1 4 ARG HB2 2.600 . 3.400 2.229 2.118 2.345 . 0 0 "[ . 1]" 1 17 1 4 ARG HA 1 4 ARG HB3 2.000 . 2.500 2.362 2.267 2.515 0.015 1 0 "[ . 1]" 1 18 1 4 ARG HA 1 4 ARG HB3 2.200 . 2.800 2.281 2.206 2.398 . 0 0 "[ . 1]" 1 19 1 4 ARG HA 1 4 ARG QD 2.300 . 3.000 3.699 3.427 3.833 0.833 4 9 [-**+*****1] 1 20 1 4 ARG HA 1 4 ARG QG 2.400 . 3.100 3.128 2.330 3.458 0.358 1 0 "[ . 1]" 1 21 1 4 ARG HA 1 5 ARG H 2.600 . 3.400 3.466 3.447 3.498 0.098 4 0 "[ . 1]" 1 22 1 4 ARG HA 1 7 TRP H 3.200 . 4.500 3.774 3.525 4.057 . 0 0 "[ . 1]" 1 23 1 4 ARG HA 1 7 TRP QB 2.400 . 3.100 3.576 3.076 4.256 1.156 9 4 "[ - * +*]" 1 24 1 4 ARG HB2 1 4 ARG HE 3.100 . 4.300 4.243 2.359 4.652 0.352 1 0 "[ . 1]" 1 25 1 4 ARG HB3 1 4 ARG HE 3.600 . 5.200 4.351 2.998 4.682 . 0 0 "[ . 1]" 1 26 1 4 ARG QD 1 4 ARG HE 2.600 . 3.500 2.452 2.306 2.499 . 0 0 "[ . 1]" 1 27 1 4 ARG HE 1 4 ARG QG 3.100 . 4.300 2.327 2.221 2.562 . 0 0 "[ . 1]" 1 28 1 5 ARG H 1 5 ARG HA 2.400 . 3.100 2.836 2.802 2.856 . 0 0 "[ . 1]" 1 29 1 5 ARG H 1 5 ARG QB 2.100 . 2.600 2.659 2.594 2.736 0.136 8 0 "[ . 1]" 1 30 1 5 ARG H 1 5 ARG QB 2.300 . 3.000 1.933 1.868 2.024 . 0 0 "[ . 1]" 1 31 1 5 ARG H 1 6 TRP H 2.500 . 3.300 2.575 2.521 2.639 . 0 0 "[ . 1]" 1 32 1 5 ARG HA 1 5 ARG QB 2.200 . 2.800 2.047 2.041 2.058 . 0 0 "[ . 1]" 1 33 1 5 ARG HA 1 6 TRP H 2.900 . 3.900 3.489 3.475 3.513 . 0 0 "[ . 1]" 1 34 1 5 ARG HA 1 9 ARG H 3.000 . 6.000 3.696 3.570 3.848 . 0 0 "[ . 1]" 1 35 1 5 ARG QB 1 6 TRP H 2.500 . 3.300 3.538 3.482 3.580 0.280 3 0 "[ . 1]" 1 36 1 6 TRP H 1 6 TRP HA 2.500 . 3.300 2.802 2.783 2.831 . 0 0 "[ . 1]" 1 37 1 6 TRP H 1 6 TRP QB 2.100 . 2.700 2.332 2.222 2.437 . 0 0 "[ . 1]" 1 38 1 6 TRP H 1 7 TRP H 2.600 . 3.400 2.638 2.475 2.718 . 0 0 "[ . 1]" 1 39 1 6 TRP HA 1 6 TRP QB 2.300 . 2.900 2.403 2.346 2.426 . 0 0 "[ . 1]" 1 40 1 6 TRP HA 1 8 ARG H 2.900 . 3.900 3.056 2.992 3.137 . 0 0 "[ . 1]" 1 41 1 6 TRP HA 1 7 TRP QB 2.900 . 6.000 5.140 5.050 5.306 . 0 0 "[ . 1]" 1 42 1 6 TRP HA 1 9 ARG H 3.000 . 4.100 3.161 3.008 3.418 . 0 0 "[ . 1]" 1 43 1 6 TRP QB 1 7 TRP H 2.500 . 3.300 2.852 2.753 2.910 . 0 0 "[ . 1]" 1 44 1 7 TRP H 1 7 TRP HA 2.900 . 3.900 2.786 2.772 2.801 . 0 0 "[ . 1]" 1 45 1 7 TRP H 1 7 TRP QB 2.500 . 3.300 2.265 2.195 2.407 . 0 0 "[ . 1]" 1 46 1 7 TRP H 1 8 ARG H 2.900 . 3.900 2.854 2.787 2.946 . 0 0 "[ . 1]" 1 47 1 7 TRP HA 1 7 TRP QB 3.000 . 3.800 2.348 2.294 2.418 . 0 0 "[ . 1]" 1 48 1 7 TRP HA 1 8 ARG H 3.300 . 4.600 3.562 3.551 3.579 . 0 0 "[ . 1]" 1 49 1 7 TRP QB 1 8 ARG H 2.600 . 3.500 2.343 2.204 2.636 . 0 0 "[ . 1]" 1 50 1 8 ARG H 1 8 ARG HA 2.200 . 2.800 2.855 2.828 2.872 0.072 10 0 "[ . 1]" 1 51 1 8 ARG H 1 9 ARG H 2.400 . 3.100 2.323 2.294 2.414 . 0 0 "[ . 1]" 1 52 1 8 ARG HA 1 9 ARG H 2.800 . 3.800 3.478 3.461 3.512 . 0 0 "[ . 1]" 1 53 1 8 ARG HA 1 11 TRP H 3.300 . 4.600 3.323 3.088 3.570 . 0 0 "[ . 1]" 1 54 1 8 ARG HA 1 11 TRP HB2 3.100 . 4.300 2.864 2.211 3.598 . 0 0 "[ . 1]" 1 55 1 9 ARG H 1 9 ARG HA 2.500 . 3.300 2.745 2.732 2.763 . 0 0 "[ . 1]" 1 56 1 9 ARG H 1 9 ARG HB3 2.000 . 2.500 2.471 2.335 2.629 0.129 8 0 "[ . 1]" 1 57 1 9 ARG H 1 9 ARG HB3 2.400 . 3.100 1.882 1.851 1.919 . 0 0 "[ . 1]" 1 58 1 9 ARG HA 1 9 ARG HB2 2.800 . 3.800 2.428 2.354 2.480 . 0 0 "[ . 1]" 1 59 1 9 ARG HA 1 9 ARG HB3 2.300 . 2.900 3.022 3.009 3.030 0.130 5 0 "[ . 1]" 1 60 1 9 ARG HA 1 10 TRP H 3.100 . 4.300 3.569 3.548 3.595 . 0 0 "[ . 1]" 1 61 1 9 ARG HA 1 13 ARG H 3.700 . 5.400 4.174 3.939 4.488 . 0 0 "[ . 1]" 1 62 1 10 TRP H 1 10 TRP HA 2.600 . 3.500 2.827 2.816 2.848 . 0 0 "[ . 1]" 1 63 1 10 TRP H 1 10 TRP QB 2.400 . 3.100 2.520 2.353 2.614 . 0 0 "[ . 1]" 1 64 1 10 TRP H 1 11 TRP H 2.700 . 3.600 2.624 2.540 2.716 . 0 0 "[ . 1]" 1 65 1 10 TRP H 1 13 ARG H 2.600 . 3.500 2.869 2.799 2.946 . 0 0 "[ . 1]" 1 66 1 10 TRP HA 1 10 TRP QB 2.500 . 3.300 2.269 2.169 2.414 . 0 0 "[ . 1]" 1 67 1 10 TRP HA 1 11 TRP H 3.800 . 5.600 3.513 3.491 3.556 . 0 0 "[ . 1]" 1 68 1 10 TRP HA 1 13 ARG H 3.300 . 4.700 3.331 3.157 3.446 . 0 0 "[ . 1]" 1 69 1 10 TRP HA 1 13 ARG QB 3.000 . 4.100 2.449 2.352 2.657 . 0 0 "[ . 1]" 1 70 1 10 TRP HA 1 13 ARG QB 2.800 . 3.800 2.416 2.328 2.604 . 0 0 "[ . 1]" 1 71 1 10 TRP QB 1 11 TRP H 2.900 . 3.900 2.289 2.178 2.466 . 0 0 "[ . 1]" 1 72 1 11 TRP H 1 11 TRP HA 2.900 . 3.900 2.827 2.801 2.855 . 0 0 "[ . 1]" 1 73 1 11 TRP H 1 11 TRP HB2 3.100 . 4.300 2.414 2.279 2.526 . 0 0 "[ . 1]" 1 74 1 11 TRP H 1 11 TRP HB3 2.700 . 3.600 3.075 2.493 3.609 0.009 4 0 "[ . 1]" 1 75 1 11 TRP H 1 12 ARG H 3.300 . 4.600 2.644 2.502 2.782 . 0 0 "[ . 1]" 1 76 1 11 TRP HA 1 11 TRP HB2 2.600 . 3.400 2.750 2.453 3.008 . 0 0 "[ . 1]" 1 77 1 11 TRP HA 1 11 TRP HB3 2.400 . 3.100 2.785 2.453 3.027 . 0 0 "[ . 1]" 1 78 1 11 TRP HA 1 12 ARG H 3.100 . 4.300 3.533 3.508 3.551 . 0 0 "[ . 1]" 1 79 1 11 TRP HA 1 14 TRP H 3.300 . 4.600 3.805 3.571 4.197 . 0 0 "[ . 1]" 1 80 1 11 TRP HA 1 15 ARG H 3.500 . 5.000 4.147 3.828 4.490 . 0 0 "[ . 1]" 1 81 1 11 TRP HB2 1 12 ARG H 3.100 . 4.300 3.138 2.366 3.833 . 0 0 "[ . 1]" 1 82 1 12 ARG H 1 12 ARG HB2 3.300 . 4.600 2.944 2.862 3.061 . 0 0 "[ . 1]" 1 83 1 12 ARG HA 1 12 ARG HB3 2.400 . 3.100 2.876 2.808 2.922 . 0 0 "[ . 1]" 1 84 1 12 ARG HA 1 15 ARG H 3.100 . 6.000 3.843 3.690 3.984 . 0 0 "[ . 1]" 1 85 1 13 ARG H 1 13 ARG HA 2.500 . 3.300 2.789 2.766 2.802 . 0 0 "[ . 1]" 1 86 1 13 ARG H 1 13 ARG QB 2.100 . 2.600 2.090 2.037 2.123 . 0 0 "[ . 1]" 1 87 1 13 ARG HA 1 13 ARG QB 1.900 . 2.400 2.489 2.467 2.518 0.118 8 0 "[ . 1]" 1 88 1 14 TRP H 1 14 TRP HA 2.600 . 3.500 2.824 2.809 2.851 . 0 0 "[ . 1]" 1 89 1 14 TRP H 1 14 TRP HB2 2.500 . 3.300 2.579 2.255 3.619 0.319 8 0 "[ . 1]" 1 90 1 14 TRP H 1 14 TRP HB3 2.500 . 3.300 2.969 2.397 3.608 0.308 9 0 "[ . 1]" 1 91 1 14 TRP HA 1 14 TRP HB2 2.700 . 3.600 2.680 2.384 3.019 . 0 0 "[ . 1]" 1 92 1 14 TRP HA 1 14 TRP HB3 2.600 . 3.500 2.765 2.423 3.023 . 0 0 "[ . 1]" 1 93 1 14 TRP HA 1 15 ARG H 2.600 . 3.500 3.508 3.495 3.527 0.027 7 0 "[ . 1]" 1 94 1 14 TRP HB2 1 15 ARG H 2.800 . 3.800 3.292 2.760 3.716 . 0 0 "[ . 1]" 1 95 1 14 TRP HB3 1 15 ARG H 3.000 . 4.200 3.349 2.788 4.070 . 0 0 "[ . 1]" 1 96 1 15 ARG H 1 15 ARG HA 2.400 . 3.100 2.849 2.822 2.865 . 0 0 "[ . 1]" 1 97 1 15 ARG H 1 15 ARG HB2 2.600 . 3.500 2.367 2.159 2.672 . 0 0 "[ . 1]" 1 98 1 15 ARG H 1 15 ARG HB3 2.500 . 3.300 3.305 2.301 3.613 0.313 5 0 "[ . 1]" 1 99 1 15 ARG H 1 15 ARG QD 2.600 . 3.500 4.021 3.719 4.339 0.839 3 5 "[* +-.** 1]" 1 100 1 15 ARG H 1 15 ARG QG 2.600 . 3.500 2.963 2.399 3.896 0.396 7 0 "[ . 1]" 1 101 1 15 ARG H 1 16 ARG H 2.600 . 3.400 2.751 2.698 2.799 . 0 0 "[ . 1]" 1 102 1 15 ARG HA 1 15 ARG HB2 2.500 . 3.300 2.868 2.379 3.016 . 0 0 "[ . 1]" 1 103 1 15 ARG HA 1 15 ARG HB3 2.400 . 3.100 2.679 2.506 3.015 . 0 0 "[ . 1]" 1 104 1 15 ARG HA 1 15 ARG QD 2.800 . 3.700 3.222 1.894 4.150 0.450 10 0 "[ . 1]" 1 105 1 15 ARG HA 1 15 ARG HE 3.400 . 4.900 4.452 3.524 5.097 0.197 7 0 "[ . 1]" 1 106 1 15 ARG HA 1 15 ARG QG 2.600 . 3.400 2.533 2.184 3.036 . 0 0 "[ . 1]" 1 107 1 15 ARG HA 1 16 ARG H 2.700 . 3.600 3.577 3.561 3.596 . 0 0 "[ . 1]" 1 108 1 15 ARG HB2 1 15 ARG HE 3.800 . 5.600 3.917 2.865 4.481 . 0 0 "[ . 1]" 1 109 1 15 ARG HB3 1 15 ARG QD 2.700 . 3.600 2.809 2.327 3.298 . 0 0 "[ . 1]" 1 110 1 15 ARG HB3 1 15 ARG HE 3.400 . 4.800 3.253 2.003 4.746 . 0 0 "[ . 1]" 1 111 1 15 ARG QD 1 15 ARG HE 2.600 . 3.500 2.417 2.262 2.493 . 0 0 "[ . 1]" 1 112 1 15 ARG QD 1 15 ARG QG 2.200 . 2.800 2.034 1.981 2.095 . 0 0 "[ . 1]" 1 113 1 15 ARG HE 1 15 ARG QG 2.600 . 3.500 2.531 2.265 3.198 . 0 0 "[ . 1]" 1 114 1 15 ARG QG 1 16 ARG H 3.800 . 5.600 3.933 2.906 4.293 . 0 0 "[ . 1]" 1 115 1 16 ARG H 1 16 ARG HA 2.600 . 3.400 2.860 2.853 2.869 . 0 0 "[ . 1]" 1 116 1 16 ARG H 1 16 ARG QB 2.500 . 3.300 2.260 2.201 2.293 . 0 0 "[ . 1]" 1 117 1 16 ARG HA 1 16 ARG QB 2.400 . 3.100 2.411 2.375 2.441 . 0 0 "[ . 1]" 1 stop_ save_
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