NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
373951 | 1e75 | 4846 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e75 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 60 _Distance_constraint_stats_list.Viol_count 255 _Distance_constraint_stats_list.Viol_total 327.670 _Distance_constraint_stats_list.Viol_max 0.101 _Distance_constraint_stats_list.Viol_rms 0.0283 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0137 _Distance_constraint_stats_list.Viol_average_violations_only 0.0642 _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 GLY 0.652 0.080 15 0 "[ . 1 . 2]" 1 2 CYS 1.640 0.094 16 0 "[ . 1 . 2]" 1 3 CYS 2.134 0.086 13 0 "[ . 1 . 2]" 1 4 SER 1.291 0.085 16 0 "[ . 1 . 2]" 1 5 ASP 2.660 0.101 2 0 "[ . 1 . 2]" 1 6 PRO 0.998 0.072 18 0 "[ . 1 . 2]" 1 7 LEU 1.717 0.093 9 0 "[ . 1 . 2]" 1 8 CYS 3.158 0.093 11 0 "[ . 1 . 2]" 1 9 ALA 2.540 0.093 11 0 "[ . 1 . 2]" 1 10 TRP 2.939 0.090 15 0 "[ . 1 . 2]" 1 11 ARG 2.530 0.083 20 0 "[ . 1 . 2]" 1 12 CYS 1.482 0.086 13 0 "[ . 1 . 2]" 1 13 NH2 0.301 0.082 13 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 GLY QA 1 3 CYS H . . 5.170 3.640 3.048 4.150 . 0 0 "[ . 1 . 2]" 1 2 1 1 GLY HA2 1 2 CYS H . . 3.020 2.747 2.245 3.100 0.080 15 0 "[ . 1 . 2]" 1 3 1 1 GLY HA3 1 2 CYS H . . 3.020 2.507 2.114 3.096 0.076 19 0 "[ . 1 . 2]" 1 4 1 2 CYS H 1 2 CYS HB2 . . 3.330 2.340 1.985 3.406 0.076 2 0 "[ . 1 . 2]" 1 5 1 2 CYS H 1 2 CYS HB3 . . 3.330 3.332 3.058 3.424 0.094 16 0 "[ . 1 . 2]" 1 6 1 2 CYS H 1 3 CYS H . . 3.520 2.715 1.781 3.357 . 0 0 "[ . 1 . 2]" 1 7 1 2 CYS HA 1 8 CYS QB . . 4.990 3.013 1.920 4.480 . 0 0 "[ . 1 . 2]" 1 8 1 2 CYS QB 1 3 CYS H . . 4.050 2.963 2.386 3.664 . 0 0 "[ . 1 . 2]" 1 9 1 2 CYS QB 1 12 CYS HA . . 4.740 3.472 2.373 4.333 . 0 0 "[ . 1 . 2]" 1 10 1 3 CYS H 1 3 CYS HB2 . . 2.900 2.391 2.161 2.699 . 0 0 "[ . 1 . 2]" 1 11 1 3 CYS H 1 4 SER H . . 3.240 2.753 2.211 3.067 . 0 0 "[ . 1 . 2]" 1 12 1 3 CYS H 1 9 ALA HA . . 4.690 4.534 4.134 4.764 0.074 10 0 "[ . 1 . 2]" 1 13 1 3 CYS HA 1 3 CYS HB2 . . 2.930 2.884 2.466 3.008 0.078 15 0 "[ . 1 . 2]" 1 14 1 3 CYS HA 1 3 CYS HB3 . . 2.900 2.629 2.370 2.984 0.084 9 0 "[ . 1 . 2]" 1 15 1 3 CYS HA 1 9 ALA HA . . 2.620 2.248 1.935 2.629 0.009 10 0 "[ . 1 . 2]" 1 16 1 3 CYS HA 1 12 CYS H . . 4.010 3.729 3.006 4.096 0.086 13 0 "[ . 1 . 2]" 1 17 1 3 CYS HB2 1 4 SER H . . 4.820 3.432 2.453 4.403 . 0 0 "[ . 1 . 2]" 1 18 1 4 SER H 1 4 SER HB2 . . 3.730 3.577 3.387 3.703 . 0 0 "[ . 1 . 2]" 1 19 1 4 SER H 1 4 SER HB3 . . 3.730 2.896 2.630 3.209 . 0 0 "[ . 1 . 2]" 1 20 1 4 SER HA 1 4 SER HB2 . . 2.400 2.461 2.366 2.485 0.085 16 0 "[ . 1 . 2]" 1 21 1 4 SER HA 1 4 SER HB3 . . 2.400 2.317 2.197 2.444 0.044 4 0 "[ . 1 . 2]" 1 22 1 5 ASP H 1 5 ASP HB2 . . 3.450 3.532 3.445 3.551 0.101 2 0 "[ . 1 . 2]" 1 23 1 5 ASP H 1 5 ASP HB3 . . 3.140 2.717 2.330 3.209 0.069 12 0 "[ . 1 . 2]" 1 24 1 5 ASP H 1 9 ALA MB . . 6.530 3.897 2.739 5.306 . 0 0 "[ . 1 . 2]" 1 25 1 5 ASP HA 1 5 ASP HB2 . . 2.490 2.364 2.140 2.556 0.066 12 0 "[ . 1 . 2]" 1 26 1 5 ASP HA 1 5 ASP HB3 . . 2.400 2.397 2.250 2.480 0.080 6 0 "[ . 1 . 2]" 1 27 1 5 ASP HA 1 6 PRO QD . . 3.520 2.105 2.004 2.262 . 0 0 "[ . 1 . 2]" 1 28 1 6 PRO HA 1 7 LEU H . . 3.330 2.663 2.016 3.394 0.064 1 0 "[ . 1 . 2]" 1 29 1 6 PRO HA 1 8 CYS H . . 3.520 3.362 2.891 3.592 0.072 18 0 "[ . 1 . 2]" 1 30 1 6 PRO HA 1 9 ALA H . . 3.950 3.021 2.441 3.631 . 0 0 "[ . 1 . 2]" 1 31 1 6 PRO HA 1 9 ALA MB . . 5.160 2.496 2.024 3.203 . 0 0 "[ . 1 . 2]" 1 32 1 6 PRO QD 1 7 LEU H . . 5.280 4.129 2.626 4.835 . 0 0 "[ . 1 . 2]" 1 33 1 6 PRO HD2 1 7 LEU H . . 5.500 4.574 2.671 5.563 0.063 17 0 "[ . 1 . 2]" 1 34 1 6 PRO HD3 1 7 LEU H . . 5.500 4.870 3.878 5.398 . 0 0 "[ . 1 . 2]" 1 35 1 7 LEU H 1 7 LEU HG . . 3.450 3.139 2.210 3.526 0.076 12 0 "[ . 1 . 2]" 1 36 1 7 LEU H 1 8 CYS H . . 2.740 2.555 1.658 2.833 0.093 9 0 "[ . 1 . 2]" 1 37 1 7 LEU HA 1 7 LEU HG . . 4.110 3.048 2.208 3.766 . 0 0 "[ . 1 . 2]" 1 38 1 8 CYS H 1 8 CYS HB2 . . 3.830 3.209 2.602 3.897 0.067 2 0 "[ . 1 . 2]" 1 39 1 8 CYS H 1 8 CYS QB . . 3.390 2.732 2.353 3.188 . 0 0 "[ . 1 . 2]" 1 40 1 8 CYS H 1 8 CYS HB3 . . 3.830 2.987 2.637 3.648 . 0 0 "[ . 1 . 2]" 1 41 1 8 CYS H 1 9 ALA H . . 2.520 1.896 1.653 2.234 . 0 0 "[ . 1 . 2]" 1 42 1 8 CYS HA 1 8 CYS HB2 . . 2.990 2.527 2.294 2.721 . 0 0 "[ . 1 . 2]" 1 43 1 8 CYS HA 1 8 CYS QB . . 2.580 2.335 2.119 2.451 . 0 0 "[ . 1 . 2]" 1 44 1 8 CYS HA 1 8 CYS HB3 . . 2.990 2.812 2.210 3.022 0.032 7 0 "[ . 1 . 2]" 1 45 1 8 CYS HA 1 9 ALA H . . 3.270 3.323 3.057 3.363 0.093 11 0 "[ . 1 . 2]" 1 46 1 8 CYS HA 1 10 TRP HD1 . . 5.500 3.050 2.124 3.911 . 0 0 "[ . 1 . 2]" 1 47 1 9 ALA H 1 10 TRP H . . 3.520 3.079 2.815 3.473 . 0 0 "[ . 1 . 2]" 1 48 1 9 ALA HA 1 11 ARG H . . 3.760 3.696 3.087 3.841 0.081 15 0 "[ . 1 . 2]" 1 49 1 9 ALA HA 1 12 CYS H . . 4.040 3.386 2.590 4.118 0.078 6 0 "[ . 1 . 2]" 1 50 1 10 TRP H 1 10 TRP HB2 . . 3.330 3.410 3.396 3.420 0.090 15 0 "[ . 1 . 2]" 1 51 1 10 TRP H 1 10 TRP QB . . 3.070 2.138 2.092 2.203 . 0 0 "[ . 1 . 2]" 1 52 1 10 TRP H 1 10 TRP HB3 . . 3.330 2.160 2.111 2.231 . 0 0 "[ . 1 . 2]" 1 53 1 10 TRP H 1 10 TRP HD1 . . 2.990 2.556 2.235 3.035 0.045 14 0 "[ . 1 . 2]" 1 54 1 10 TRP H 1 11 ARG H . . 3.020 2.860 2.675 3.042 0.022 12 0 "[ . 1 . 2]" 1 55 1 10 TRP HA 1 10 TRP HD1 . . 4.630 4.408 4.114 4.647 0.017 14 0 "[ . 1 . 2]" 1 56 1 10 TRP HA 1 11 ARG H . . 3.360 3.414 3.231 3.443 0.083 20 0 "[ . 1 . 2]" 1 57 1 11 ARG H 1 12 CYS H . . 3.020 2.378 1.875 3.072 0.052 5 0 "[ . 1 . 2]" 1 58 1 11 ARG HA 1 12 CYS H . . 3.420 3.031 2.355 3.499 0.079 15 0 "[ . 1 . 2]" 1 59 1 12 CYS H 1 12 CYS QB . . 3.860 2.674 2.136 3.344 . 0 0 "[ . 1 . 2]" 1 60 1 12 CYS H 1 13 NH2 HN2 . . 4.720 4.447 3.981 4.802 0.082 13 0 "[ . 1 . 2]" 1 stop_ save_
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