NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469797 | 1aj1 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aj1 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 99 _Distance_constraint_stats_list.Viol_count 703 _Distance_constraint_stats_list.Viol_total 1950.722 _Distance_constraint_stats_list.Viol_max 1.172 _Distance_constraint_stats_list.Viol_rms 0.1752 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0876 _Distance_constraint_stats_list.Viol_average_violations_only 0.1850 _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 DAL 4.785 0.345 11 0 "[ . 1 .]" 1 2 SER 9.297 0.391 9 0 "[ . 1 .]" 1 3 GLY 11.526 0.660 5 15 [-***+**********] 1 4 TRP 14.334 0.660 5 15 [-***+**********] 1 5 VAL 13.834 0.391 9 0 "[ . 1 .]" 1 6 CYS 31.763 0.878 11 13 "[****.** **+**-*]" 1 7 ABA 12.310 0.878 11 15 [****-*****+****] 1 8 LEU 8.590 0.900 6 7 "[* - *+ *1 * *.]" 1 9 ABA 1.439 0.900 6 1 "[ .+ 1 .]" 1 10 ILE 8.099 0.614 14 5 "[ -* ** 1 +.]" 1 11 GLU 9.461 0.218 9 0 "[ . 1 .]" 1 12 CYS 29.531 1.172 3 15 [**+*-**********] 1 13 GLY 3.954 0.192 13 0 "[ . 1 .]" 1 14 ABA 0.000 0.000 . 0 "[ . 1 .]" 1 15 VAL 1.729 0.105 13 0 "[ . 1 .]" 1 16 ILE 25.993 1.172 3 15 [**+*******-****] 1 17 CYS 16.548 0.378 15 0 "[ . 1 .]" 1 18 ALA 10.484 0.378 15 0 "[ . 1 .]" 1 19 CYS 7.586 0.250 15 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 DAL HA 1 6 CYS HA 5.000 3.079 5.000 4.452 4.372 4.590 . 0 0 "[ . 1 .]" 1 2 1 1 DAL HA 1 6 CYS QB 4.043 2.652 4.343 2.336 2.307 2.385 0.345 11 0 "[ . 1 .]" 1 3 1 1 DAL HB1 1 2 SER H 3.114 2.618 4.014 3.304 3.271 3.407 . 0 0 "[ . 1 .]" 1 4 1 1 DAL HB1 1 6 CYS HA 3.411 2.622 3.911 3.810 3.736 3.950 0.039 3 0 "[ . 1 .]" 1 5 1 1 DAL HB1 1 6 CYS QB 5.000 3.100 5.000 3.670 3.621 3.693 . 0 0 "[ . 1 .]" 1 6 1 2 SER H 1 3 GLY H 3.246 2.833 3.246 3.350 3.313 3.361 0.115 11 0 "[ . 1 .]" 1 7 1 2 SER H 1 5 VAL H 3.433 3.306 3.433 3.192 3.181 3.221 0.125 9 0 "[ . 1 .]" 1 8 1 2 SER H 1 5 VAL QG 7.286 4.453 9.686 4.130 4.062 4.213 0.391 9 0 "[ . 1 .]" 1 9 1 2 SER H 1 6 CYS H 3.540 2.765 3.540 3.593 3.585 3.601 0.061 15 0 "[ . 1 .]" 1 10 1 2 SER HA 1 3 GLY H 2.674 2.407 2.674 2.381 2.375 2.397 0.032 7 0 "[ . 1 .]" 1 11 1 3 GLY QA 1 4 TRP H 3.070 2.983 3.070 2.344 2.323 2.354 0.660 5 15 [-***+**********] 1 12 1 4 TRP H 1 4 TRP HB2 3.070 2.717 3.070 3.118 3.080 3.127 0.057 8 0 "[ . 1 .]" 1 13 1 4 TRP H 1 4 TRP HB3 . 3.131 4.605 4.083 4.045 4.109 . 0 0 "[ . 1 .]" 1 14 1 4 TRP H 1 5 VAL H 2.778 2.453 2.778 2.818 2.804 2.828 0.050 4 0 "[ . 1 .]" 1 15 1 4 TRP HA 1 4 TRP HB2 2.682 2.440 2.882 2.985 2.979 2.992 0.110 15 0 "[ . 1 .]" 1 16 1 4 TRP HA 1 4 TRP HB3 2.642 2.571 2.642 2.538 2.510 2.563 0.061 2 0 "[ . 1 .]" 1 17 1 4 TRP HB2 1 5 VAL H 4.211 3.487 4.211 4.302 4.290 4.322 0.111 3 0 "[ . 1 .]" 1 18 1 4 TRP HB2 1 5 VAL QG 4.950 2.384 7.350 5.300 5.218 5.341 . 0 0 "[ . 1 .]" 1 19 1 4 TRP HB2 1 6 CYS QB . . 5.001 4.464 4.403 4.617 . 0 0 "[ . 1 .]" 1 20 1 4 TRP HB3 1 5 VAL H 4.131 3.519 4.131 4.083 4.047 4.148 0.017 2 0 "[ . 1 .]" 1 21 1 5 VAL H 1 5 VAL HA 3.496 2.230 3.496 3.057 3.049 3.063 . 0 0 "[ . 1 .]" 1 22 1 5 VAL H 1 5 VAL HB 3.586 2.909 3.586 2.856 2.844 2.891 0.065 9 0 "[ . 1 .]" 1 23 1 5 VAL H 1 5 VAL QG 4.045 . 6.445 2.727 2.662 2.840 . 0 0 "[ . 1 .]" 1 24 1 5 VAL H 1 6 CYS H 3.395 2.821 3.395 2.941 2.915 2.991 . 0 0 "[ . 1 .]" 1 25 1 5 VAL HA 1 5 VAL HB 3.088 2.587 3.088 3.061 3.049 3.068 . 0 0 "[ . 1 .]" 1 26 1 5 VAL HA 1 5 VAL QG 4.553 . 6.953 2.193 2.187 2.196 . 0 0 "[ . 1 .]" 1 27 1 5 VAL HA 1 6 CYS H 2.468 . 3.268 3.487 3.472 3.525 0.257 3 0 "[ . 1 .]" 1 28 1 5 VAL HB 1 6 CYS H 2.923 2.289 3.123 2.210 2.196 2.231 0.093 7 0 "[ . 1 .]" 1 29 1 5 VAL HB 1 6 CYS HA 5.705 4.388 5.705 4.480 4.447 4.553 . 0 0 "[ . 1 .]" 1 30 1 5 VAL HB 1 6 CYS QB 4.303 4.083 4.303 4.184 4.079 4.215 0.004 3 0 "[ . 1 .]" 1 31 1 5 VAL QG 1 6 CYS HA 4.800 2.308 7.200 4.254 4.211 4.318 . 0 0 "[ . 1 .]" 1 32 1 6 CYS H 1 6 CYS HA 2.831 2.391 2.831 2.298 2.285 2.332 0.106 11 0 "[ . 1 .]" 1 33 1 6 CYS H 1 6 CYS QB . 3.111 3.249 2.698 2.675 2.708 0.436 3 0 "[ . 1 .]" 1 34 1 6 CYS H 1 12 CYS H . . 5.000 5.192 5.174 5.233 0.233 3 0 "[ . 1 .]" 1 35 1 6 CYS HA 1 7 ABA HG1 4.108 3.045 4.808 4.617 3.059 4.882 0.074 3 0 "[ . 1 .]" 1 36 1 6 CYS QB 1 7 ABA HG1 . 3.938 4.022 4.669 3.360 4.900 0.878 11 13 "[****.** **+**-*]" 1 37 1 7 ABA HG1 1 12 CYS HA 2.895 . 3.395 3.295 2.216 3.948 0.553 8 2 "[ - + 1 .]" 1 38 1 8 LEU H 1 8 LEU QB 8.655 3.400 6.000 2.964 2.808 3.171 0.592 9 6 "[* - * +1 * *.]" 1 39 1 8 LEU H 1 10 ILE H 3.196 3.147 3.196 3.230 3.099 3.260 0.064 2 0 "[ . 1 .]" 1 40 1 8 LEU HA 1 8 LEU QB 2.635 2.026 3.135 2.252 2.125 2.430 . 0 0 "[ . 1 .]" 1 41 1 8 LEU HA 1 8 LEU QD 3.927 2.323 5.827 2.968 2.198 3.517 0.125 15 0 "[ . 1 .]" 1 42 1 8 LEU HA 1 9 ABA HG1 4.045 2.784 4.545 3.791 3.622 5.445 0.900 6 1 "[ .+ 1 .]" 1 43 1 9 ABA HG1 1 17 CYS HA 4.022 2.717 4.522 4.480 3.387 4.610 0.088 4 0 "[ . 1 .]" 1 44 1 9 ABA HG1 1 17 CYS QB 5.000 3.200 5.500 4.496 4.354 4.515 . 0 0 "[ . 1 .]" 1 45 1 10 ILE H 1 10 ILE HA . 2.838 4.023 3.023 2.991 3.043 . 0 0 "[ . 1 .]" 1 46 1 10 ILE H 1 10 ILE HB 3.151 2.752 3.151 3.077 2.971 3.187 0.036 15 0 "[ . 1 .]" 1 47 1 10 ILE H 1 10 ILE QG 3.983 3.072 4.483 3.439 3.046 3.978 0.026 12 0 "[ . 1 .]" 1 48 1 10 ILE H 1 10 ILE MG 4.516 3.175 5.316 4.133 4.104 4.161 . 0 0 "[ . 1 .]" 1 49 1 10 ILE H 1 11 GLU H 3.746 3.578 3.746 3.798 3.759 3.814 0.068 3 0 "[ . 1 .]" 1 50 1 10 ILE HA 1 10 ILE QG 4.603 3.412 4.903 3.017 2.798 3.165 0.614 14 5 "[ -* ** 1 +.]" 1 51 1 10 ILE HB 1 11 GLU H 4.294 3.613 4.294 4.330 4.297 4.362 0.068 13 0 "[ . 1 .]" 1 52 1 10 ILE QG 1 11 GLU H 5.062 3.762 6.062 4.819 4.636 4.929 . 0 0 "[ . 1 .]" 1 53 1 10 ILE MG 1 11 GLU H 4.356 2.832 5.356 3.255 3.123 3.333 . 0 0 "[ . 1 .]" 1 54 1 10 ILE MG 1 17 CYS QB 4.476 . 6.876 4.903 4.804 4.956 . 0 0 "[ . 1 .]" 1 55 1 11 GLU H 1 11 GLU HB2 3.862 3.457 3.862 3.472 3.239 3.928 0.218 9 0 "[ . 1 .]" 1 56 1 11 GLU H 1 11 GLU HB3 3.295 2.893 3.295 3.292 2.951 3.471 0.176 9 0 "[ . 1 .]" 1 57 1 11 GLU H 1 11 GLU QG 4.117 2.800 5.117 4.268 3.657 4.673 . 0 0 "[ . 1 .]" 1 58 1 11 GLU H 1 12 CYS H 2.894 2.736 2.894 2.935 2.892 2.979 0.085 13 0 "[ . 1 .]" 1 59 1 11 GLU H 1 19 CYS HA 4.177 3.288 4.177 4.274 4.234 4.296 0.119 7 0 "[ . 1 .]" 1 60 1 11 GLU HA 1 11 GLU HB2 3.414 2.185 3.414 2.369 2.301 2.403 . 0 0 "[ . 1 .]" 1 61 1 11 GLU HA 1 11 GLU HB3 3.495 2.686 3.495 2.844 2.517 3.009 0.169 15 0 "[ . 1 .]" 1 62 1 11 GLU HA 1 11 GLU QG 4.030 2.741 5.030 3.134 2.627 3.440 0.114 9 0 "[ . 1 .]" 1 63 1 11 GLU HA 1 12 CYS H 3.039 2.525 3.039 2.463 2.406 2.505 0.119 2 0 "[ . 1 .]" 1 64 1 11 GLU QG 1 19 CYS HA 5.930 3.480 6.930 6.026 5.528 6.218 . 0 0 "[ . 1 .]" 1 65 1 12 CYS H 1 12 CYS HA 3.087 2.418 3.087 3.012 2.994 3.023 . 0 0 "[ . 1 .]" 1 66 1 12 CYS H 1 12 CYS QB . 2.472 2.635 2.433 2.406 2.478 0.066 15 0 "[ . 1 .]" 1 67 1 12 CYS H 1 13 GLY H 2.269 2.192 2.269 2.409 2.381 2.461 0.192 13 0 "[ . 1 .]" 1 68 1 12 CYS HA 1 12 CYS QB 2.765 2.453 2.765 2.494 2.475 2.503 . 0 0 "[ . 1 .]" 1 69 1 12 CYS QB 1 13 GLY H 5.000 3.012 5.000 2.888 2.868 2.902 0.144 3 0 "[ . 1 .]" 1 70 1 12 CYS QB 1 16 ILE HB 3.457 3.404 4.429 3.187 3.157 3.219 0.247 1 0 "[ . 1 .]" 1 71 1 12 CYS QB 1 16 ILE MG . 4.322 4.818 3.240 3.150 3.302 1.172 3 15 [**+*******-****] 1 72 1 13 GLY H 1 14 ABA HG1 4.557 3.569 5.057 4.125 4.056 4.179 . 0 0 "[ . 1 .]" 1 73 1 14 ABA HA 1 14 ABA HG1 . 2.200 4.200 3.545 3.514 3.574 . 0 0 "[ . 1 .]" 1 74 1 14 ABA HA 1 15 VAL H 3.068 2.602 3.068 2.968 2.877 3.016 . 0 0 "[ . 1 .]" 1 75 1 14 ABA HA 1 15 VAL QG 5.409 2.367 7.809 3.380 3.105 4.035 . 0 0 "[ . 1 .]" 1 76 1 14 ABA HG1 1 15 VAL H 5.560 3.768 6.060 5.055 5.037 5.081 . 0 0 "[ . 1 .]" 1 77 1 14 ABA HG1 1 19 CYS HB2 2.786 2.068 3.286 2.646 2.607 2.670 . 0 0 "[ . 1 .]" 1 78 1 14 ABA HG1 1 19 CYS HB3 3.275 2.470 3.775 2.667 2.564 2.794 . 0 0 "[ . 1 .]" 1 79 1 15 VAL H 1 15 VAL HA 3.397 2.875 3.397 3.036 3.022 3.047 . 0 0 "[ . 1 .]" 1 80 1 15 VAL H 1 15 VAL HB 2.979 2.591 2.979 2.990 2.931 3.084 0.105 13 0 "[ . 1 .]" 1 81 1 15 VAL HA 1 15 VAL HB 3.426 2.290 3.326 2.934 2.538 3.077 . 0 0 "[ . 1 .]" 1 82 1 15 VAL HA 1 16 ILE H 3.439 2.977 3.439 3.528 3.499 3.541 0.102 10 0 "[ . 1 .]" 1 83 1 16 ILE H 1 16 ILE HB 2.631 2.280 2.631 2.402 2.376 2.432 . 0 0 "[ . 1 .]" 1 84 1 16 ILE H 1 16 ILE QG 3.024 2.624 3.924 2.634 2.480 3.583 0.144 4 0 "[ . 1 .]" 1 85 1 16 ILE H 1 17 CYS H 2.879 2.783 2.879 2.920 2.898 2.930 0.051 7 0 "[ . 1 .]" 1 86 1 16 ILE HB 1 17 CYS H 3.035 2.620 3.035 2.602 2.590 2.613 0.030 1 0 "[ . 1 .]" 1 87 1 16 ILE MG 1 17 CYS H 4.570 2.798 5.570 2.891 2.805 2.948 . 0 0 "[ . 1 .]" 1 88 1 16 ILE MG 1 17 CYS HA 5.951 4.027 6.951 3.804 3.705 3.892 0.322 15 0 "[ . 1 .]" 1 89 1 17 CYS H 1 17 CYS HA 3.229 2.827 3.229 3.070 3.058 3.078 . 0 0 "[ . 1 .]" 1 90 1 17 CYS H 1 17 CYS QB 3.060 2.592 3.060 2.280 2.230 2.317 0.362 8 0 "[ . 1 .]" 1 91 1 17 CYS HA 1 18 ALA H 2.532 2.145 2.532 2.646 2.630 2.677 0.145 15 0 "[ . 1 .]" 1 92 1 17 CYS HA 1 18 ALA MB 5.000 3.821 6.000 4.378 4.343 4.421 . 0 0 "[ . 1 .]" 1 93 1 17 CYS QB 1 18 ALA H 2.737 2.414 2.737 2.054 2.036 2.068 0.378 15 0 "[ . 1 .]" 1 94 1 17 CYS QB 1 18 ALA MB 5.000 3.520 6.000 3.892 3.862 3.917 . 0 0 "[ . 1 .]" 1 95 1 18 ALA H 1 18 ALA HA . 2.530 3.539 3.101 3.093 3.109 . 0 0 "[ . 1 .]" 1 96 1 18 ALA H 1 18 ALA MB 3.114 . 4.114 2.477 2.461 2.491 . 0 0 "[ . 1 .]" 1 97 1 18 ALA HA 1 18 ALA MB 2.965 . 3.965 2.173 2.170 2.177 . 0 0 "[ . 1 .]" 1 98 1 18 ALA HA 1 19 CYS HA 2.842 2.734 2.842 3.067 3.040 3.092 0.250 15 0 "[ . 1 .]" 1 99 1 19 CYS HA 1 19 CYS HB2 3.676 2.900 3.676 2.716 2.710 2.725 0.190 11 0 "[ . 1 .]" 1 stop_ save_
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