NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
607962 | 5lff | 34016 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lff 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 61 _Distance_constraint_stats_list.Viol_count 136 _Distance_constraint_stats_list.Viol_total 652.107 _Distance_constraint_stats_list.Viol_max 1.568 _Distance_constraint_stats_list.Viol_rms 0.2654 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1069 _Distance_constraint_stats_list.Viol_average_violations_only 0.4795 _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 ARG 16.672 1.197 6 10 [*****+-***] 1 2 ALA 16.384 1.197 6 10 [*****+***-] 1 3 CYS 14.330 0.700 5 9 "[ ***+****-]" 1 4 ARG 31.230 1.568 2 10 [*+****-***] 1 5 PHE 18.507 1.568 2 10 [*+****-***] 1 6 PHE 26.652 1.334 10 10 [********-+] 1 7 CYS 2.165 0.232 9 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 1 ARG HA 1 2 ALA H . . 2.560 2.198 2.146 2.278 . 0 0 "[ . 1]" 1 2 1 1 ARG HA 1 2 ALA MB . . 6.030 4.130 4.062 4.220 . 0 0 "[ . 1]" 1 3 1 1 ARG HA 1 3 CYS H . . 4.600 4.795 4.614 4.931 0.331 5 0 "[ . 1]" 1 4 1 1 ARG QB 1 1 ARG HE . . 5.000 2.409 2.254 2.679 . 0 0 "[ . 1]" 1 5 1 1 ARG QB 1 2 ALA H . . 2.910 3.985 3.807 4.107 1.197 6 10 [-****+****] 1 6 1 1 ARG QB 1 3 CYS H . . 3.830 4.210 3.879 4.530 0.700 5 2 "[ + - 1]" 1 7 1 1 ARG QD 1 2 ALA H . . 5.880 5.298 4.785 5.768 . 0 0 "[ . 1]" 1 8 1 1 ARG QG 1 3 CYS HA . . 4.870 4.081 3.887 4.384 . 0 0 "[ . 1]" 1 9 1 1 ARG HG2 1 2 ALA H . . 5.000 3.705 3.054 4.332 . 0 0 "[ . 1]" 1 10 1 1 ARG HG2 1 3 CYS H . . 5.000 3.354 3.219 3.530 . 0 0 "[ . 1]" 1 11 1 1 ARG HG3 1 2 ALA H . . 5.000 3.733 3.366 4.228 . 0 0 "[ . 1]" 1 12 1 1 ARG HG3 1 3 CYS H . . 5.000 4.845 4.605 5.148 0.148 5 0 "[ . 1]" 1 13 1 2 ALA H 1 3 CYS H . . 3.320 3.884 3.807 3.990 0.670 5 9 "[ ***+****-]" 1 14 1 2 ALA HA 1 3 CYS H . . 2.600 2.349 2.286 2.428 . 0 0 "[ . 1]" 1 15 1 2 ALA HA 1 3 CYS QB . . 4.520 3.936 3.825 4.104 . 0 0 "[ . 1]" 1 16 1 2 ALA MB 1 3 CYS H . . 6.030 3.730 3.690 3.826 . 0 0 "[ . 1]" 1 17 1 3 CYS H 1 3 CYS HA . . 2.680 2.324 2.256 2.371 . 0 0 "[ . 1]" 1 18 1 3 CYS H 1 3 CYS QB . . 3.160 3.042 2.915 3.216 0.056 9 0 "[ . 1]" 1 19 1 3 CYS HA 1 4 ARG H . . 2.640 2.558 2.192 3.108 0.468 4 0 "[ . 1]" 1 20 1 3 CYS QB 1 4 ARG H . . 3.240 2.986 2.297 3.420 0.180 7 0 "[ . 1]" 1 21 1 3 CYS QB 1 5 PHE H . . 3.770 3.860 3.486 4.415 0.645 3 1 "[ + . 1]" 1 22 1 4 ARG H 1 4 ARG QB . . 2.730 2.629 2.293 2.939 0.209 4 0 "[ . 1]" 1 23 1 4 ARG H 1 4 ARG QD . . 5.880 4.394 4.060 4.854 . 0 0 "[ . 1]" 1 24 1 4 ARG H 1 4 ARG HG2 . . 5.000 4.280 4.024 4.695 . 0 0 "[ . 1]" 1 25 1 4 ARG H 1 4 ARG HG3 . . 5.000 3.255 2.894 3.811 . 0 0 "[ . 1]" 1 26 1 4 ARG H 1 5 PHE H . . 2.760 2.505 2.280 2.815 0.055 7 0 "[ . 1]" 1 27 1 4 ARG H 1 5 PHE QB . . 5.880 5.422 4.954 5.650 . 0 0 "[ . 1]" 1 28 1 4 ARG H 1 5 PHE QD . . 7.120 5.204 4.963 5.492 . 0 0 "[ . 1]" 1 29 1 4 ARG H 1 6 PHE H . . 3.920 4.719 4.167 5.254 1.334 10 8 "[** *-***+]" 1 30 1 4 ARG HA 1 5 PHE H . . 3.360 3.587 3.554 3.636 0.276 2 0 "[ . 1]" 1 31 1 4 ARG HA 1 5 PHE QD . . 7.120 4.608 4.126 5.640 . 0 0 "[ . 1]" 1 32 1 4 ARG HA 1 6 PHE H . . 4.960 6.039 5.840 6.236 1.276 10 10 [-********+] 1 33 1 4 ARG QB 1 4 ARG HE . . 5.000 2.501 2.229 3.065 . 0 0 "[ . 1]" 1 34 1 4 ARG QB 1 5 PHE H . . 3.200 2.373 2.259 2.573 . 0 0 "[ . 1]" 1 35 1 4 ARG QB 1 5 PHE QB . . 5.880 3.937 3.798 4.137 . 0 0 "[ . 1]" 1 36 1 4 ARG QB 1 5 PHE QD . . 7.120 2.672 2.323 3.431 . 0 0 "[ . 1]" 1 37 1 4 ARG QB 1 5 PHE QE . . 7.120 3.790 3.287 5.068 . 0 0 "[ . 1]" 1 38 1 4 ARG QB 1 6 PHE H . . 4.290 4.103 3.746 4.348 0.058 2 0 "[ . 1]" 1 39 1 4 ARG QD 1 5 PHE H . . 5.880 4.767 4.638 5.026 . 0 0 "[ . 1]" 1 40 1 4 ARG QD 1 5 PHE QE . . 8.000 4.789 4.020 6.219 . 0 0 "[ . 1]" 1 41 1 4 ARG HE 1 5 PHE H . . 5.000 5.642 4.764 6.568 1.568 2 7 "[ + ** -***]" 1 42 1 4 ARG HG2 1 5 PHE H . . 5.000 4.991 4.889 5.144 0.144 2 0 "[ . 1]" 1 43 1 4 ARG HG2 1 5 PHE QD . . 7.120 5.188 4.298 6.232 . 0 0 "[ . 1]" 1 44 1 4 ARG HG2 1 5 PHE QE . . 7.120 6.201 4.429 8.042 0.922 4 1 "[ +. 1]" 1 45 1 4 ARG HG3 1 5 PHE H . . 5.000 4.560 4.430 4.769 . 0 0 "[ . 1]" 1 46 1 4 ARG HG3 1 5 PHE QD . . 7.120 5.595 5.298 6.294 . 0 0 "[ . 1]" 1 47 1 4 ARG HG3 1 5 PHE QE . . 7.120 6.450 5.810 7.878 0.758 4 1 "[ +. 1]" 1 48 1 5 PHE H 1 6 PHE H . . 2.920 2.557 2.352 2.867 . 0 0 "[ . 1]" 1 49 1 5 PHE H 1 6 PHE QD . . 7.120 6.269 6.103 6.452 . 0 0 "[ . 1]" 1 50 1 5 PHE HA 1 6 PHE H . . 3.000 3.589 3.522 3.643 0.643 7 10 [******+*-*] 1 51 1 5 PHE QB 1 6 PHE H . . 4.160 3.257 3.045 3.408 . 0 0 "[ . 1]" 1 52 1 5 PHE QB 1 6 PHE QB . . 5.700 4.012 3.759 4.131 . 0 0 "[ . 1]" 1 53 1 5 PHE QB 1 6 PHE QD . . 8.000 5.728 5.436 5.934 . 0 0 "[ . 1]" 1 54 1 5 PHE QD 1 6 PHE H . . 7.120 2.822 2.526 3.015 . 0 0 "[ . 1]" 1 55 1 6 PHE H 1 6 PHE HA . . 2.880 3.071 3.048 3.094 0.214 2 0 "[ . 1]" 1 56 1 6 PHE H 1 6 PHE HB2 . . 3.440 3.018 2.806 3.315 . 0 0 "[ . 1]" 1 57 1 6 PHE H 1 6 PHE QB . . 2.850 2.493 2.346 2.705 . 0 0 "[ . 1]" 1 58 1 6 PHE H 1 6 PHE HB3 . . 3.440 2.661 2.486 2.867 . 0 0 "[ . 1]" 1 59 1 6 PHE HA 1 7 CYS H . . 2.800 2.125 2.053 2.179 . 0 0 "[ . 1]" 1 60 1 7 CYS H 1 7 CYS HA . . 2.880 3.075 3.020 3.112 0.232 9 0 "[ . 1]" 1 61 1 7 CYS H 1 7 CYS QB . . 2.680 2.603 2.354 2.806 0.126 5 0 "[ . 1]" 1 stop_ save_
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