NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
643186 | 6g4x | 34254 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6g4x 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 105 _Distance_constraint_stats_list.Viol_count 927 _Distance_constraint_stats_list.Viol_total 14106.053 _Distance_constraint_stats_list.Viol_max 2.554 _Distance_constraint_stats_list.Viol_rms 0.5168 _Distance_constraint_stats_list.Viol_average_all_restraints 0.3359 _Distance_constraint_stats_list.Viol_average_violations_only 0.7608 _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 PRO 54.140 1.356 8 20 [*******+-***********] 1 4 ILE 45.496 1.318 17 20 [********-*******+***] 1 5 LEU 79.186 1.924 10 20 [*********+*****-****] 1 6 ALA 71.842 1.513 10 20 [-********+**********] 1 7 SER 124.337 1.685 8 20 [*******+-***********] 1 8 LEU 110.237 1.544 17 20 [*********-******+***] 1 9 ALA 88.621 1.924 10 20 [*********+***-******] 1 10 ALA 80.967 1.685 8 20 [*******+***-********] 1 11 LYS 47.723 1.544 17 20 [*******-********+***] 1 12 PHE 5.477 1.105 17 3 "[ . - * . + 2]" 1 13 GLY 48.321 1.470 20 20 [*************-*****+] 1 14 PRO 29.180 2.097 18 18 "[*******-*** **** +**]" 1 15 LYS 48.869 1.234 8 20 [*******+*-**********] 1 16 LEU 67.725 1.226 1 20 [+********-**********] 1 17 PHE 124.621 2.554 5 20 [****+**-************] 1 18 SER 77.825 2.016 17 20 [-***************+***] 1 19 LEU 65.474 1.888 17 20 [***************-+***] 1 20 VAL 76.470 2.554 5 20 [****+*********-*****] 1 21 THR 17.809 1.315 3 19 "[-*+************** **]" 1 22 LYS 45.419 1.888 17 18 "[* *******-** ***+***]" 1 23 LYS 25.041 1.723 9 15 "[ * *****+- * **** **]" 1 24 SER 12.145 1.218 20 10 "[ * *.- ** ***. * +]" 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 PRO HA 1 6 ALA H . . 5.220 3.382 3.233 3.580 . 0 0 "[ . 1 . 2]" 1 2 1 3 PRO HA 1 7 SER H . . 2.400 3.660 3.484 3.756 1.356 8 20 [*******+********-***] 1 3 1 3 PRO QD 1 4 ILE H . . 2.390 3.109 2.948 3.245 0.855 12 20 [********-**+********] 1 4 1 3 PRO QG 1 7 SER H . . 5.130 5.858 5.807 5.904 0.774 1 20 [+*******-***********] 1 5 1 4 ILE H 1 4 ILE HA . . 2.400 2.825 2.807 2.861 0.461 5 0 "[ . 1 . 2]" 1 6 1 4 ILE H 1 4 ILE HB . . 2.590 2.597 2.544 2.745 0.155 5 0 "[ . 1 . 2]" 1 7 1 4 ILE H 1 5 LEU H . . 4.320 2.821 2.708 2.927 . 0 0 "[ . 1 . 2]" 1 8 1 4 ILE HA 1 7 SER H . . 2.400 3.482 3.302 3.718 1.318 17 20 [**********-*****+***] 1 9 1 4 ILE HB 1 5 LEU H . . 4.230 4.092 4.054 4.187 . 0 0 "[ . 1 . 2]" 1 10 1 4 ILE QG 1 5 LEU HA . . 4.580 3.791 3.696 3.920 . 0 0 "[ . 1 . 2]" 1 11 1 4 ILE QG 1 7 SER H . . 5.340 5.089 4.773 5.473 0.133 15 0 "[ . 1 . 2]" 1 12 1 5 LEU H 1 5 LEU QB . . 2.610 2.496 2.378 2.619 0.009 17 0 "[ . 1 . 2]" 1 13 1 5 LEU H 1 5 LEU HG . . 2.930 2.237 2.090 2.382 . 0 0 "[ . 1 . 2]" 1 14 1 5 LEU H 1 6 ALA H . . 3.980 2.683 2.602 2.835 . 0 0 "[ . 1 . 2]" 1 15 1 5 LEU HA 1 6 ALA H . . 2.400 3.585 3.569 3.608 1.208 6 20 [*****+************-*] 1 16 1 5 LEU HA 1 8 LEU H . . 2.400 3.398 3.165 3.610 1.210 10 20 [*********+*****-****] 1 17 1 5 LEU QB 1 9 ALA H . . 2.780 4.557 4.490 4.704 1.924 10 20 [********-+**********] 1 18 1 6 ALA H 1 7 SER H . . 3.890 2.832 2.803 2.884 . 0 0 "[ . 1 . 2]" 1 19 1 6 ALA HA 1 9 ALA H . . 3.240 3.442 3.329 3.673 0.433 17 0 "[ . 1 . 2]" 1 20 1 6 ALA HA 1 10 ALA H . . 2.400 3.646 3.387 3.913 1.513 10 20 [*******-*+**********] 1 21 1 6 ALA MB 1 7 SER H . . 4.040 2.530 2.492 2.570 . 0 0 "[ . 1 . 2]" 1 22 1 6 ALA MB 1 9 ALA H . . 3.760 4.720 4.654 4.847 1.087 17 20 [-***************+***] 1 23 1 7 SER H 1 7 SER HB2 . . 2.400 2.483 2.426 2.517 0.117 1 0 "[ . 1 . 2]" 1 24 1 7 SER H 1 7 SER HB3 . . 2.400 2.565 2.522 2.595 0.195 12 0 "[ . 1 . 2]" 1 25 1 7 SER H 1 8 LEU H . . 4.070 2.919 2.803 2.988 . 0 0 "[ . 1 . 2]" 1 26 1 7 SER HA 1 8 LEU H . . 2.400 3.634 3.613 3.660 1.260 10 20 [*********+******-***] 1 27 1 7 SER HA 1 10 ALA H . . 2.400 3.818 3.424 4.085 1.685 8 20 [*******+********-***] 1 28 1 7 SER HA 1 10 ALA MB . . 4.560 2.938 2.381 3.396 . 0 0 "[ . 1 . 2]" 1 29 1 7 SER QB 1 8 LEU H . . 2.390 2.619 2.539 2.681 0.291 19 0 "[ . 1 . 2]" 1 30 1 8 LEU H 1 8 LEU HA . . 2.400 2.843 2.766 2.874 0.474 8 0 "[ . 1 . 2]" 1 31 1 8 LEU H 1 8 LEU QB . . 2.620 2.304 2.118 2.560 . 0 0 "[ . 1 . 2]" 1 32 1 8 LEU H 1 9 ALA H . . 3.080 2.790 2.699 2.873 . 0 0 "[ . 1 . 2]" 1 33 1 8 LEU HA 1 9 ALA H . . 2.520 3.621 3.592 3.631 1.111 2 20 [*+*******-**********] 1 34 1 8 LEU HA 1 11 LYS H . . 2.430 3.742 3.343 3.974 1.544 17 20 [*********-******+***] 1 35 1 8 LEU HA 1 12 PHE H . . 5.500 4.173 3.747 4.659 . 0 0 "[ . 1 . 2]" 1 36 1 8 LEU HA 1 12 PHE QE . . 3.800 3.951 3.562 4.905 1.105 17 3 "[ . - * . + 2]" 1 37 1 8 LEU QB 1 9 ALA H . . 4.030 2.644 2.436 3.695 . 0 0 "[ . 1 . 2]" 1 38 1 9 ALA HA 1 12 PHE H . . 4.170 3.633 3.371 4.036 . 0 0 "[ . 1 . 2]" 1 39 1 9 ALA HA 1 13 GLY H . . 4.480 4.805 3.746 5.156 0.676 20 6 "[ * ** 1* -. +]" 1 40 1 10 ALA H 1 10 ALA HA . . 2.400 2.800 2.745 2.831 0.431 8 0 "[ . 1 . 2]" 1 41 1 10 ALA H 1 10 ALA MB . . 3.480 2.186 2.176 2.197 . 0 0 "[ . 1 . 2]" 1 42 1 10 ALA H 1 11 LYS H . . 3.950 2.731 2.671 2.840 . 0 0 "[ . 1 . 2]" 1 43 1 10 ALA HA 1 13 GLY H . . 4.630 3.825 3.556 3.971 . 0 0 "[ . 1 . 2]" 1 44 1 10 ALA MB 1 11 LYS H . . 3.080 2.523 2.409 2.602 . 0 0 "[ . 1 . 2]" 1 45 1 10 ALA MB 1 12 PHE H . . 4.620 4.643 4.403 4.904 0.284 8 0 "[ . 1 . 2]" 1 46 1 10 ALA MB 1 13 GLY H . . 3.830 4.767 4.572 4.877 1.047 18 20 [***********-*****+**] 1 47 1 11 LYS H 1 11 LYS QB . . 2.800 2.110 2.054 2.274 . 0 0 "[ . 1 . 2]" 1 48 1 11 LYS H 1 12 PHE H . . 3.950 2.784 2.594 2.940 . 0 0 "[ . 1 . 2]" 1 49 1 11 LYS HA 1 11 LYS QB . . 2.400 2.372 2.323 2.474 0.074 18 0 "[ . 1 . 2]" 1 50 1 11 LYS HA 1 13 GLY QA . . 4.000 5.067 4.636 5.470 1.470 20 20 [*******-***********+] 1 51 1 11 LYS QB 1 12 PHE H . . 3.830 2.773 2.551 3.223 . 0 0 "[ . 1 . 2]" 1 52 1 12 PHE H 1 12 PHE QB . . 3.450 2.395 2.180 2.460 . 0 0 "[ . 1 . 2]" 1 53 1 12 PHE H 1 12 PHE QE . . 5.000 4.852 4.566 5.418 0.418 12 0 "[ . 1 . 2]" 1 54 1 12 PHE H 1 13 GLY H . . 3.950 2.634 2.306 2.803 . 0 0 "[ . 1 . 2]" 1 55 1 12 PHE QB 1 13 GLY H . . 4.000 3.457 2.521 3.781 . 0 0 "[ . 1 . 2]" 1 56 1 12 PHE HB2 1 13 GLY H . . 4.570 3.652 2.587 4.075 . 0 0 "[ . 1 . 2]" 1 57 1 12 PHE HB3 1 13 GLY H . . 4.570 4.300 3.484 4.495 . 0 0 "[ . 1 . 2]" 1 58 1 13 GLY H 1 14 PRO QD . . 3.210 2.504 2.345 3.604 0.394 8 0 "[ . 1 . 2]" 1 59 1 14 PRO HA 1 17 PHE H . . 2.960 3.244 3.095 3.756 0.796 19 2 "[ . - 1 . +2]" 1 60 1 14 PRO HA 1 17 PHE QB . . 2.870 2.780 2.295 3.368 0.498 19 0 "[ . 1 . 2]" 1 61 1 14 PRO QB 1 17 PHE QE . . 5.340 6.443 5.194 7.437 2.097 18 17 "[******* -** **** +**]" 1 62 1 14 PRO QD 1 15 LYS H . . 4.410 2.881 2.668 3.147 . 0 0 "[ . 1 . 2]" 1 63 1 15 LYS H 1 15 LYS QB . . 3.080 2.342 2.168 2.751 . 0 0 "[ . 1 . 2]" 1 64 1 15 LYS H 1 16 LEU H . . 4.070 2.788 2.578 2.985 . 0 0 "[ . 1 . 2]" 1 65 1 15 LYS HA 1 16 LEU H . . 2.400 3.575 3.472 3.626 1.226 1 20 [+****************-**] 1 66 1 15 LYS HA 1 18 SER H . . 2.400 3.235 2.602 3.634 1.234 8 19 "[*******+*******-* **]" 1 67 1 15 LYS QB 1 16 LEU H . . 2.400 2.833 2.470 3.198 0.798 18 5 "[ * . - * + *]" 1 68 1 16 LEU H 1 16 LEU HA . . 2.400 2.815 2.785 2.851 0.451 4 0 "[ . 1 . 2]" 1 69 1 16 LEU H 1 16 LEU QB . . 3.630 2.402 2.134 2.742 . 0 0 "[ . 1 . 2]" 1 70 1 16 LEU H 1 17 PHE H . . 3.050 2.709 2.618 2.827 . 0 0 "[ . 1 . 2]" 1 71 1 16 LEU HA 1 16 LEU QB . . 2.400 2.379 2.146 2.445 0.045 14 0 "[ . 1 . 2]" 1 72 1 16 LEU HA 1 17 PHE H . . 2.520 3.579 3.487 3.615 1.095 10 20 [***-*****+**********] 1 73 1 16 LEU HA 1 19 LEU H . . 3.550 3.833 3.522 4.669 1.119 8 4 "[ * + 1 * .- 2]" 1 74 1 16 LEU QB 1 17 PHE H . . 4.110 2.762 2.479 3.803 . 0 0 "[ . 1 . 2]" 1 75 1 17 PHE H 1 17 PHE QB . . 2.800 2.192 2.009 2.281 . 0 0 "[ . 1 . 2]" 1 76 1 17 PHE H 1 18 SER H . . 4.260 2.706 2.536 2.855 . 0 0 "[ . 1 . 2]" 1 77 1 17 PHE HA 1 18 SER QB . . 3.620 5.463 5.191 5.636 2.016 17 20 [**-*************+***] 1 78 1 17 PHE HA 1 20 VAL H . . 2.400 4.290 3.688 4.954 2.554 5 20 [****+***********-***] 1 79 1 18 SER H 1 18 SER HA . . 2.400 2.767 2.665 2.886 0.486 18 0 "[ . 1 . 2]" 1 80 1 18 SER H 1 19 LEU H . . 3.890 3.031 2.881 3.264 . 0 0 "[ . 1 . 2]" 1 81 1 18 SER QB 1 21 THR HA . . 3.740 4.584 3.692 5.055 1.315 3 19 "[-*+************** **]" 1 82 1 19 LEU H 1 19 LEU HA . . 2.400 2.822 2.750 2.870 0.470 11 0 "[ . 1 . 2]" 1 83 1 19 LEU H 1 19 LEU HB2 . . 3.520 3.647 3.595 3.729 0.209 11 0 "[ . 1 . 2]" 1 84 1 19 LEU H 1 19 LEU QB . . 2.700 2.521 2.410 2.733 0.033 18 0 "[ . 1 . 2]" 1 85 1 19 LEU H 1 19 LEU HB3 . . 3.520 2.571 2.446 2.816 . 0 0 "[ . 1 . 2]" 1 86 1 19 LEU H 1 19 LEU HG . . 3.860 2.398 1.999 2.736 . 0 0 "[ . 1 . 2]" 1 87 1 19 LEU QB 1 20 VAL H . . 2.390 3.735 3.531 3.884 1.494 14 20 [****-********+******] 1 88 1 19 LEU HG 1 20 VAL H . . 3.670 2.606 2.188 2.942 . 0 0 "[ . 1 . 2]" 1 89 1 19 LEU HG 1 20 VAL HA . . 5.100 4.820 4.479 5.517 0.417 18 0 "[ . 1 . 2]" 1 90 1 19 LEU HG 1 22 LYS H . . 4.800 5.870 4.931 6.688 1.888 17 15 "[* **.****-** ** + **]" 1 91 1 20 VAL H 1 20 VAL HB . . 3.980 2.798 2.425 3.778 . 0 0 "[ . 1 . 2]" 1 92 1 20 VAL H 1 21 THR H . . 3.670 2.282 2.036 2.637 . 0 0 "[ . 1 . 2]" 1 93 1 20 VAL HA 1 22 LYS H . . 4.510 4.944 4.222 5.316 0.806 18 11 "[* **. * 1 * *- *+**]" 1 94 1 20 VAL HB 1 21 THR H . . 4.320 3.895 3.368 4.436 0.116 12 0 "[ . 1 . 2]" 1 95 1 20 VAL QG 1 23 LYS H . . 5.440 4.854 2.171 6.133 0.693 5 2 "[ + -1 . 2]" 1 96 1 21 THR H 1 21 THR HB . . 2.990 2.888 2.726 3.693 0.703 13 1 "[ . 1 + . 2]" 1 97 1 21 THR H 1 22 LYS H . . 4.110 3.022 2.881 3.465 . 0 0 "[ . 1 . 2]" 1 98 1 22 LYS H 1 23 LYS H . . 3.980 3.789 3.013 4.333 0.353 9 0 "[ . 1 . 2]" 1 99 1 22 LYS H 1 23 LYS QB . . 3.730 4.237 3.256 5.453 1.723 9 10 "[ * **+- * *** *2]" 1 100 1 22 LYS HA 1 23 LYS H . . 2.400 2.442 2.129 3.477 1.077 12 2 "[ . 1 + . - 2]" 1 101 1 23 LYS H 1 23 LYS HB2 . . 4.170 3.343 2.491 4.150 . 0 0 "[ . 1 . 2]" 1 102 1 23 LYS H 1 23 LYS HB3 . . 4.170 3.393 2.350 3.997 . 0 0 "[ . 1 . 2]" 1 103 1 23 LYS H 1 23 LYS QG . . 4.450 4.055 3.131 4.561 0.111 1 0 "[ . 1 . 2]" 1 104 1 23 LYS QB 1 24 SER HA . . 3.940 4.297 3.631 5.158 1.218 20 8 "[ * -.* * * *. * +]" 1 105 1 24 SER H 1 24 SER HA . . 2.400 2.486 2.171 2.967 0.567 4 5 "[ +.- ** * . 2]" 1 stop_ save_
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