NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
547420 | 2lur | 18536 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lur 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 285 _Distance_constraint_stats_list.Viol_count 242 _Distance_constraint_stats_list.Viol_total 277.225 _Distance_constraint_stats_list.Viol_max 0.270 _Distance_constraint_stats_list.Viol_rms 0.0167 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0024 _Distance_constraint_stats_list.Viol_average_violations_only 0.0573 _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 CYS 0.234 0.127 19 0 "[ . 1 . 2]" 1 2 GLY 0.145 0.127 19 0 "[ . 1 . 2]" 1 3 GLU 0.988 0.184 15 0 "[ . 1 . 2]" 1 4 THR 2.905 0.184 15 0 "[ . 1 . 2]" 1 5 CYS 1.400 0.180 8 0 "[ . 1 . 2]" 1 6 VAL 0.244 0.065 15 0 "[ . 1 . 2]" 1 7 GLY 0.061 0.026 14 0 "[ . 1 . 2]" 1 8 GLY 0.556 0.105 20 0 "[ . 1 . 2]" 1 9 THR 0.558 0.270 20 0 "[ . 1 . 2]" 1 10 CYS 0.480 0.270 20 0 "[ . 1 . 2]" 1 11 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 12 THR 0.121 0.027 17 0 "[ . 1 . 2]" 1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]" 1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 15 CYS 0.160 0.027 17 0 "[ . 1 . 2]" 1 16 THR 0.038 0.013 11 0 "[ . 1 . 2]" 1 17 CYS 0.227 0.213 14 0 "[ . 1 . 2]" 1 18 SER 3.293 0.218 18 0 "[ . 1 . 2]" 1 19 TRP 4.686 0.127 8 0 "[ . 1 . 2]" 1 20 PRO 4.027 0.127 8 0 "[ . 1 . 2]" 1 21 VAL 3.861 0.218 18 0 "[ . 1 . 2]" 1 22 CYS 0.023 0.012 1 0 "[ . 1 . 2]" 1 23 GLY 0.091 0.027 2 0 "[ . 1 . 2]" 1 24 HIS 0.026 0.007 8 0 "[ . 1 . 2]" 1 25 PHE 0.275 0.053 10 0 "[ . 1 . 2]" 1 26 ARG 0.481 0.099 16 0 "[ . 1 . 2]" 1 27 TRP 0.985 0.232 16 0 "[ . 1 . 2]" 1 28 GLY 0.520 0.232 16 0 "[ . 1 . 2]" 1 29 VAL 0.304 0.111 5 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 CYS H1 1 1 CYS HB2 . . 3.820 2.359 2.071 3.648 . 0 0 "[ . 1 . 2]" 1 2 1 1 CYS H1 1 1 CYS QB . . 3.200 2.278 2.048 2.604 . 0 0 "[ . 1 . 2]" 1 3 1 1 CYS H1 1 1 CYS HB3 . . 3.820 3.447 2.667 3.671 . 0 0 "[ . 1 . 2]" 1 4 1 1 CYS H1 1 2 GLY H . . 3.670 2.616 1.943 3.137 . 0 0 "[ . 1 . 2]" 1 5 1 1 CYS H1 1 23 GLY QA . . 3.760 2.489 2.090 3.243 . 0 0 "[ . 1 . 2]" 1 6 1 1 CYS H1 1 24 HIS HD2 . . 3.880 3.133 2.434 3.884 0.004 5 0 "[ . 1 . 2]" 1 7 1 1 CYS H1 1 29 VAL H . . 3.650 3.106 2.143 3.662 0.012 5 0 "[ . 1 . 2]" 1 8 1 1 CYS H1 1 29 VAL HA . . 3.140 2.949 2.433 3.157 0.017 19 0 "[ . 1 . 2]" 1 9 1 1 CYS H1 1 29 VAL HB . . 4.390 4.069 3.776 4.427 0.037 5 0 "[ . 1 . 2]" 1 10 1 1 CYS H1 1 29 VAL QG . . 3.850 3.493 3.010 3.787 . 0 0 "[ . 1 . 2]" 1 11 1 1 CYS HA 1 2 GLY QA . . 4.680 4.289 4.213 4.379 . 0 0 "[ . 1 . 2]" 1 12 1 1 CYS QB 1 2 GLY QA . . 4.530 3.966 3.751 4.093 . 0 0 "[ . 1 . 2]" 1 13 1 1 CYS QB 1 3 GLU H . . 4.130 3.286 2.685 3.826 . 0 0 "[ . 1 . 2]" 1 14 1 1 CYS QB 1 3 GLU QB . . 4.460 3.268 2.470 4.148 . 0 0 "[ . 1 . 2]" 1 15 1 1 CYS QB 1 3 GLU QG . . 4.250 3.259 2.099 4.207 . 0 0 "[ . 1 . 2]" 1 16 1 1 CYS QB 1 23 GLY QA . . 4.440 2.486 1.923 3.524 . 0 0 "[ . 1 . 2]" 1 17 1 1 CYS HB2 1 2 GLY H . . 3.850 3.015 2.125 3.411 . 0 0 "[ . 1 . 2]" 1 18 1 1 CYS HB2 1 3 GLU H . . 4.880 3.741 2.881 4.704 . 0 0 "[ . 1 . 2]" 1 19 1 1 CYS HB3 1 2 GLY H . . 3.850 3.491 2.867 3.977 0.127 19 0 "[ . 1 . 2]" 1 20 1 1 CYS HB3 1 3 GLU H . . 4.880 3.880 2.806 4.899 0.019 19 0 "[ . 1 . 2]" 1 21 1 2 GLY H 1 3 GLU H . . 3.540 2.459 1.893 3.023 . 0 0 "[ . 1 . 2]" 1 22 1 2 GLY H 1 29 VAL HB . . 5.000 4.516 3.315 5.006 0.006 3 0 "[ . 1 . 2]" 1 23 1 2 GLY H 1 29 VAL QG . . 4.360 3.596 2.910 4.272 . 0 0 "[ . 1 . 2]" 1 24 1 3 GLU H 1 3 GLU HB2 . . 4.150 2.760 2.289 3.733 . 0 0 "[ . 1 . 2]" 1 25 1 3 GLU H 1 3 GLU QB . . 3.520 2.635 2.238 3.283 . 0 0 "[ . 1 . 2]" 1 26 1 3 GLU H 1 3 GLU HB3 . . 4.150 3.638 2.716 3.934 . 0 0 "[ . 1 . 2]" 1 27 1 3 GLU H 1 3 GLU QG . . 4.260 3.291 2.038 4.265 0.005 12 0 "[ . 1 . 2]" 1 28 1 3 GLU H 1 22 CYS QB . . 4.720 3.247 2.475 3.698 . 0 0 "[ . 1 . 2]" 1 29 1 3 GLU HA 1 4 THR H . . 3.180 2.629 2.494 2.726 . 0 0 "[ . 1 . 2]" 1 30 1 3 GLU HA 1 4 THR MG . . 4.180 3.786 3.303 4.364 0.184 15 0 "[ . 1 . 2]" 1 31 1 3 GLU QB 1 4 THR H . . 3.600 2.041 1.906 2.242 . 0 0 "[ . 1 . 2]" 1 32 1 3 GLU QB 1 4 THR MG . . 5.340 4.133 3.544 4.808 . 0 0 "[ . 1 . 2]" 1 33 1 3 GLU HB2 1 4 THR H . . 4.190 3.210 2.194 3.685 . 0 0 "[ . 1 . 2]" 1 34 1 3 GLU HB3 1 4 THR H . . 4.190 2.187 1.924 3.670 . 0 0 "[ . 1 . 2]" 1 35 1 3 GLU QG 1 4 THR H . . 4.700 3.521 2.092 4.090 . 0 0 "[ . 1 . 2]" 1 36 1 3 GLU QG 1 22 CYS QB . . 4.410 3.882 1.956 4.422 0.012 1 0 "[ . 1 . 2]" 1 37 1 4 THR H 1 4 THR HB . . 3.940 3.486 3.142 3.609 . 0 0 "[ . 1 . 2]" 1 38 1 4 THR H 1 4 THR MG . . 3.790 2.730 2.041 3.717 . 0 0 "[ . 1 . 2]" 1 39 1 4 THR HA 1 4 THR MG . . 3.440 2.777 2.161 3.193 . 0 0 "[ . 1 . 2]" 1 40 1 4 THR HA 1 21 VAL HA . . 3.600 2.283 1.961 2.682 . 0 0 "[ . 1 . 2]" 1 41 1 4 THR HA 1 21 VAL QG . . 4.110 3.778 3.338 4.115 0.005 2 0 "[ . 1 . 2]" 1 42 1 4 THR HA 1 22 CYS H . . 4.250 2.731 2.131 3.387 . 0 0 "[ . 1 . 2]" 1 43 1 4 THR HB 1 6 VAL QG . . 4.930 3.614 2.795 4.565 . 0 0 "[ . 1 . 2]" 1 44 1 4 THR MG 1 5 CYS H . . 4.320 3.716 2.997 4.222 . 0 0 "[ . 1 . 2]" 1 45 1 4 THR MG 1 5 CYS HA . . 4.890 4.598 4.091 5.070 0.180 8 0 "[ . 1 . 2]" 1 46 1 4 THR MG 1 6 VAL H . . 4.760 3.681 3.164 4.156 . 0 0 "[ . 1 . 2]" 1 47 1 4 THR MG 1 6 VAL HB . . 5.500 4.868 3.806 5.565 0.065 15 0 "[ . 1 . 2]" 1 48 1 4 THR MG 1 20 PRO HB2 . . 5.500 4.832 3.607 5.551 0.051 18 0 "[ . 1 . 2]" 1 49 1 4 THR MG 1 21 VAL HB . . 4.970 4.642 3.130 5.099 0.129 18 0 "[ . 1 . 2]" 1 50 1 4 THR MG 1 21 VAL QG . . 4.430 3.882 2.576 4.398 . 0 0 "[ . 1 . 2]" 1 51 1 4 THR MG 1 22 CYS H . . 5.040 4.559 3.400 4.908 . 0 0 "[ . 1 . 2]" 1 52 1 4 THR MG 1 22 CYS QB . . 4.780 4.231 3.984 4.468 . 0 0 "[ . 1 . 2]" 1 53 1 5 CYS H 1 5 CYS HB2 . . 3.740 3.414 2.422 3.793 0.053 13 0 "[ . 1 . 2]" 1 54 1 5 CYS H 1 5 CYS QB . . 3.160 2.863 2.388 3.171 0.011 4 0 "[ . 1 . 2]" 1 55 1 5 CYS H 1 5 CYS HB3 . . 3.740 3.162 2.837 3.625 . 0 0 "[ . 1 . 2]" 1 56 1 5 CYS HA 1 6 VAL HA . . 4.870 4.701 4.547 4.862 . 0 0 "[ . 1 . 2]" 1 57 1 5 CYS HA 1 6 VAL QG . . 4.940 4.103 3.558 4.513 . 0 0 "[ . 1 . 2]" 1 58 1 5 CYS HA 1 7 GLY H . . 4.540 3.331 3.131 3.864 . 0 0 "[ . 1 . 2]" 1 59 1 5 CYS HA 1 9 THR H . . 4.770 3.611 2.751 4.018 . 0 0 "[ . 1 . 2]" 1 60 1 5 CYS QB 1 10 CYS H . . 4.910 4.129 3.472 4.948 0.038 6 0 "[ . 1 . 2]" 1 61 1 6 VAL H 1 6 VAL HB . . 3.920 2.731 2.558 3.614 . 0 0 "[ . 1 . 2]" 1 62 1 6 VAL H 1 6 VAL QG . . 3.890 2.062 1.853 2.183 . 0 0 "[ . 1 . 2]" 1 63 1 6 VAL H 1 7 GLY H . . 4.050 2.773 2.643 3.009 . 0 0 "[ . 1 . 2]" 1 64 1 6 VAL H 1 9 THR H . . 5.500 5.346 4.793 5.519 0.019 7 0 "[ . 1 . 2]" 1 65 1 6 VAL H 1 19 TRP HD1 . . 4.890 4.481 4.426 4.727 . 0 0 "[ . 1 . 2]" 1 66 1 6 VAL H 1 20 PRO HA . . 5.220 4.740 4.171 5.109 . 0 0 "[ . 1 . 2]" 1 67 1 6 VAL HA 1 6 VAL QG . . 3.030 2.097 2.042 2.357 . 0 0 "[ . 1 . 2]" 1 68 1 6 VAL HA 1 7 GLY H . . 3.550 3.497 3.409 3.572 0.022 18 0 "[ . 1 . 2]" 1 69 1 6 VAL HA 1 19 TRP HD1 . . 3.170 2.494 2.368 3.066 . 0 0 "[ . 1 . 2]" 1 70 1 6 VAL HA 1 19 TRP HE1 . . 3.160 2.621 2.359 3.158 . 0 0 "[ . 1 . 2]" 1 71 1 6 VAL HA 1 19 TRP HZ2 . . 5.400 4.819 4.658 5.171 . 0 0 "[ . 1 . 2]" 1 72 1 6 VAL HA 1 20 PRO HB2 . . 4.920 4.047 3.635 4.431 . 0 0 "[ . 1 . 2]" 1 73 1 6 VAL HB 1 7 GLY H . . 4.000 2.985 2.285 3.963 . 0 0 "[ . 1 . 2]" 1 74 1 6 VAL HB 1 8 GLY H . . 5.460 5.014 4.618 5.475 0.015 2 0 "[ . 1 . 2]" 1 75 1 6 VAL QG 1 7 GLY H . . 3.590 3.154 2.008 3.526 . 0 0 "[ . 1 . 2]" 1 76 1 6 VAL QG 1 7 GLY QA . . 4.110 3.381 2.785 3.617 . 0 0 "[ . 1 . 2]" 1 77 1 6 VAL QG 1 19 TRP HD1 . . 4.300 3.672 3.500 4.035 . 0 0 "[ . 1 . 2]" 1 78 1 6 VAL QG 1 19 TRP HE1 . . 3.780 2.412 1.949 3.556 . 0 0 "[ . 1 . 2]" 1 79 1 6 VAL QG 1 19 TRP HZ2 . . 4.510 3.537 3.171 4.532 0.022 15 0 "[ . 1 . 2]" 1 80 1 6 VAL QG 1 20 PRO HA . . 5.310 3.317 2.917 3.832 . 0 0 "[ . 1 . 2]" 1 81 1 6 VAL QG 1 20 PRO HB2 . . 3.940 2.890 2.174 3.816 . 0 0 "[ . 1 . 2]" 1 82 1 6 VAL QG 1 21 VAL HA . . 5.500 4.258 3.822 5.300 . 0 0 "[ . 1 . 2]" 1 83 1 7 GLY H 1 8 GLY H . . 3.390 2.477 2.236 2.715 . 0 0 "[ . 1 . 2]" 1 84 1 7 GLY H 1 8 GLY QA . . 4.820 4.387 4.113 4.569 . 0 0 "[ . 1 . 2]" 1 85 1 7 GLY H 1 9 THR H . . 4.430 3.846 3.288 4.166 . 0 0 "[ . 1 . 2]" 1 86 1 7 GLY H 1 19 TRP HE1 . . 5.150 4.930 4.807 5.176 0.026 14 0 "[ . 1 . 2]" 1 87 1 7 GLY QA 1 8 GLY H . . 3.110 2.870 2.811 2.924 . 0 0 "[ . 1 . 2]" 1 88 1 8 GLY H 1 9 THR H . . 3.410 2.383 2.105 2.841 . 0 0 "[ . 1 . 2]" 1 89 1 8 GLY H 1 9 THR MG . . 4.280 3.603 3.362 4.385 0.105 20 0 "[ . 1 . 2]" 1 90 1 8 GLY H 1 19 TRP HD1 . . 3.590 3.109 2.741 3.462 . 0 0 "[ . 1 . 2]" 1 91 1 8 GLY H 1 19 TRP HE1 . . 4.890 4.886 4.489 4.938 0.048 20 0 "[ . 1 . 2]" 1 92 1 8 GLY QA 1 19 TRP HD1 . . 3.800 3.363 3.030 3.825 0.025 4 0 "[ . 1 . 2]" 1 93 1 9 THR H 1 9 THR HB . . 3.870 3.421 3.170 3.869 . 0 0 "[ . 1 . 2]" 1 94 1 9 THR H 1 9 THR MG . . 4.000 2.183 1.920 3.323 . 0 0 "[ . 1 . 2]" 1 95 1 9 THR H 1 10 CYS QB . . 4.330 3.932 3.639 4.272 . 0 0 "[ . 1 . 2]" 1 96 1 9 THR HA 1 9 THR MG . . 3.680 3.139 2.266 3.201 . 0 0 "[ . 1 . 2]" 1 97 1 9 THR HB 1 10 CYS H . . 4.580 4.399 3.659 4.648 0.068 2 0 "[ . 1 . 2]" 1 98 1 9 THR MG 1 10 CYS H . . 4.360 4.169 3.790 4.297 . 0 0 "[ . 1 . 2]" 1 99 1 9 THR MG 1 10 CYS HA . . 5.120 4.379 4.023 5.390 0.270 20 0 "[ . 1 . 2]" 1 100 1 10 CYS H 1 10 CYS QB . . 3.570 2.811 2.420 3.160 . 0 0 "[ . 1 . 2]" 1 101 1 11 ASN H 1 12 THR H . . 4.750 4.188 3.606 4.585 . 0 0 "[ . 1 . 2]" 1 102 1 11 ASN HA 1 11 ASN QD . . 4.320 3.730 2.404 4.118 . 0 0 "[ . 1 . 2]" 1 103 1 11 ASN QB 1 11 ASN QD . . 3.090 2.135 2.063 2.337 . 0 0 "[ . 1 . 2]" 1 104 1 11 ASN QB 1 11 ASN HD22 . . 3.660 3.263 3.214 3.350 . 0 0 "[ . 1 . 2]" 1 105 1 11 ASN QB 1 12 THR MG . . 5.500 4.882 4.485 5.315 . 0 0 "[ . 1 . 2]" 1 106 1 12 THR H 1 12 THR HB . . 3.740 3.513 3.350 3.723 . 0 0 "[ . 1 . 2]" 1 107 1 12 THR H 1 15 CYS QB . . 4.280 3.537 3.057 3.793 . 0 0 "[ . 1 . 2]" 1 108 1 12 THR HA 1 12 THR MG . . 3.270 2.019 1.950 2.191 . 0 0 "[ . 1 . 2]" 1 109 1 12 THR HA 1 13 PRO HD2 . . 3.510 2.442 2.332 2.489 . 0 0 "[ . 1 . 2]" 1 110 1 12 THR HA 1 13 PRO QD . . 2.710 2.116 2.053 2.143 . 0 0 "[ . 1 . 2]" 1 111 1 12 THR HA 1 13 PRO HD3 . . 3.510 2.319 2.278 2.339 . 0 0 "[ . 1 . 2]" 1 112 1 12 THR HA 1 15 CYS H . . 4.900 4.856 4.790 4.927 0.027 17 0 "[ . 1 . 2]" 1 113 1 12 THR HB 1 13 PRO QD . . 3.630 2.293 2.055 2.686 . 0 0 "[ . 1 . 2]" 1 114 1 12 THR HB 1 15 CYS H . . 4.140 3.516 3.141 3.733 . 0 0 "[ . 1 . 2]" 1 115 1 12 THR HB 1 15 CYS HB2 . . 4.300 2.941 2.095 3.752 . 0 0 "[ . 1 . 2]" 1 116 1 12 THR HB 1 15 CYS QB . . 3.450 2.736 2.045 3.371 . 0 0 "[ . 1 . 2]" 1 117 1 12 THR HB 1 15 CYS HB3 . . 4.300 3.695 2.468 4.325 0.025 8 0 "[ . 1 . 2]" 1 118 1 12 THR MG 1 13 PRO HD2 . . 3.710 2.100 1.956 2.346 . 0 0 "[ . 1 . 2]" 1 119 1 12 THR MG 1 13 PRO QD . . 3.100 2.063 1.925 2.295 . 0 0 "[ . 1 . 2]" 1 120 1 12 THR MG 1 13 PRO HD3 . . 3.710 3.036 2.847 3.248 . 0 0 "[ . 1 . 2]" 1 121 1 12 THR MG 1 15 CYS H . . 4.950 4.904 4.671 4.964 0.014 4 0 "[ . 1 . 2]" 1 122 1 12 THR MG 1 15 CYS QB . . 4.480 3.682 3.210 3.943 . 0 0 "[ . 1 . 2]" 1 123 1 13 PRO HA 1 14 GLY H . . 2.680 2.336 2.263 2.412 . 0 0 "[ . 1 . 2]" 1 124 1 13 PRO HA 1 14 GLY QA . . 4.450 3.907 3.898 3.919 . 0 0 "[ . 1 . 2]" 1 125 1 13 PRO QB 1 14 GLY H . . 3.980 3.843 3.765 3.907 . 0 0 "[ . 1 . 2]" 1 126 1 13 PRO HB2 1 14 GLY H . . 4.590 4.180 4.087 4.255 . 0 0 "[ . 1 . 2]" 1 127 1 13 PRO HB3 1 14 GLY H . . 4.590 4.486 4.407 4.551 . 0 0 "[ . 1 . 2]" 1 128 1 13 PRO QD 1 14 GLY H . . 4.910 4.588 4.472 4.701 . 0 0 "[ . 1 . 2]" 1 129 1 14 GLY H 1 15 CYS H . . 3.220 2.059 1.898 2.206 . 0 0 "[ . 1 . 2]" 1 130 1 15 CYS H 1 15 CYS QB . . 3.230 2.615 2.501 2.711 . 0 0 "[ . 1 . 2]" 1 131 1 15 CYS HA 1 16 THR H . . 3.310 2.286 2.169 2.401 . 0 0 "[ . 1 . 2]" 1 132 1 15 CYS HA 1 24 HIS HD2 . . 5.340 4.974 4.467 5.303 . 0 0 "[ . 1 . 2]" 1 133 1 15 CYS HA 1 24 HIS HE1 . . 4.240 2.711 2.144 3.881 . 0 0 "[ . 1 . 2]" 1 134 1 15 CYS QB 1 16 THR H . . 4.240 3.031 2.603 3.954 . 0 0 "[ . 1 . 2]" 1 135 1 15 CYS QB 1 23 GLY H . . 5.340 4.877 3.834 5.366 0.026 6 0 "[ . 1 . 2]" 1 136 1 16 THR H 1 16 THR HB . . 4.010 3.490 3.064 3.757 . 0 0 "[ . 1 . 2]" 1 137 1 16 THR H 1 16 THR MG . . 4.290 3.434 3.024 3.911 . 0 0 "[ . 1 . 2]" 1 138 1 16 THR H 1 23 GLY H . . 4.100 4.014 3.831 4.113 0.013 11 0 "[ . 1 . 2]" 1 139 1 16 THR HA 1 16 THR MG . . 3.220 2.102 1.960 2.332 . 0 0 "[ . 1 . 2]" 1 140 1 16 THR HA 1 17 CYS H . . 2.790 2.461 2.152 2.647 . 0 0 "[ . 1 . 2]" 1 141 1 16 THR HB 1 17 CYS H . . 3.450 2.529 1.998 3.415 . 0 0 "[ . 1 . 2]" 1 142 1 16 THR HB 1 17 CYS QB . . 4.650 4.355 4.090 4.658 0.008 19 0 "[ . 1 . 2]" 1 143 1 16 THR MG 1 17 CYS H . . 3.630 2.922 1.993 3.557 . 0 0 "[ . 1 . 2]" 1 144 1 17 CYS H 1 17 CYS HB2 . . 3.200 2.699 2.243 3.094 . 0 0 "[ . 1 . 2]" 1 145 1 17 CYS H 1 17 CYS HB3 . . 3.200 2.592 2.476 3.413 0.213 14 0 "[ . 1 . 2]" 1 146 1 17 CYS H 1 18 SER H . . 4.730 4.564 4.457 4.618 . 0 0 "[ . 1 . 2]" 1 147 1 17 CYS HA 1 18 SER H . . 2.960 2.241 2.185 2.322 . 0 0 "[ . 1 . 2]" 1 148 1 17 CYS HA 1 18 SER QB . . 4.430 4.185 3.888 4.417 . 0 0 "[ . 1 . 2]" 1 149 1 17 CYS HA 1 22 CYS HA . . 4.240 2.781 2.643 2.872 . 0 0 "[ . 1 . 2]" 1 150 1 17 CYS HA 1 23 GLY H . . 4.980 2.713 2.276 3.124 . 0 0 "[ . 1 . 2]" 1 151 1 17 CYS QB 1 18 SER H . . 4.280 3.506 2.870 3.646 . 0 0 "[ . 1 . 2]" 1 152 1 17 CYS QB 1 23 GLY H . . 5.340 4.716 4.242 5.001 . 0 0 "[ . 1 . 2]" 1 153 1 17 CYS HB2 1 18 SER H . . 4.950 4.056 3.970 4.182 . 0 0 "[ . 1 . 2]" 1 154 1 17 CYS HB3 1 18 SER H . . 4.950 3.858 2.925 4.021 . 0 0 "[ . 1 . 2]" 1 155 1 18 SER H 1 18 SER HB2 . . 4.010 2.947 2.659 3.290 . 0 0 "[ . 1 . 2]" 1 156 1 18 SER H 1 18 SER QB . . 3.510 2.753 2.604 2.852 . 0 0 "[ . 1 . 2]" 1 157 1 18 SER H 1 18 SER HB3 . . 4.010 3.566 2.867 3.938 . 0 0 "[ . 1 . 2]" 1 158 1 18 SER H 1 19 TRP H . . 4.210 2.796 2.737 2.987 . 0 0 "[ . 1 . 2]" 1 159 1 18 SER H 1 21 VAL H . . 5.350 5.513 5.470 5.568 0.218 18 0 "[ . 1 . 2]" 1 160 1 18 SER H 1 21 VAL QG . . 4.660 3.891 3.639 4.069 . 0 0 "[ . 1 . 2]" 1 161 1 18 SER H 1 22 CYS HA . . 3.920 1.888 1.863 1.918 . 0 0 "[ . 1 . 2]" 1 162 1 18 SER H 1 22 CYS HB2 . . 5.330 3.675 3.141 4.391 . 0 0 "[ . 1 . 2]" 1 163 1 18 SER H 1 22 CYS HB3 . . 5.330 4.637 4.188 4.885 . 0 0 "[ . 1 . 2]" 1 164 1 18 SER H 1 23 GLY H . . 4.160 3.187 2.997 3.545 . 0 0 "[ . 1 . 2]" 1 165 1 18 SER HA 1 19 TRP H . . 2.840 2.629 2.558 2.680 . 0 0 "[ . 1 . 2]" 1 166 1 18 SER QB 1 21 VAL HB . . 4.440 4.329 4.136 4.468 0.028 18 0 "[ . 1 . 2]" 1 167 1 18 SER QB 1 21 VAL QG . . 3.570 2.098 1.939 2.298 . 0 0 "[ . 1 . 2]" 1 168 1 18 SER QB 1 23 GLY H . . 3.860 3.310 2.898 3.852 . 0 0 "[ . 1 . 2]" 1 169 1 18 SER HB2 1 21 VAL QG . . 4.070 2.662 1.983 3.612 . 0 0 "[ . 1 . 2]" 1 170 1 18 SER HB3 1 21 VAL QG . . 4.070 2.608 1.964 3.160 . 0 0 "[ . 1 . 2]" 1 171 1 19 TRP H 1 19 TRP QB . . 2.730 2.240 2.205 2.259 . 0 0 "[ . 1 . 2]" 1 172 1 19 TRP H 1 19 TRP HD1 . . 5.350 4.685 4.495 4.808 . 0 0 "[ . 1 . 2]" 1 173 1 19 TRP H 1 19 TRP HE3 . . 5.120 5.035 4.907 5.207 0.087 18 0 "[ . 1 . 2]" 1 174 1 19 TRP H 1 20 PRO HA . . 5.500 4.692 4.685 4.698 . 0 0 "[ . 1 . 2]" 1 175 1 19 TRP HA 1 19 TRP HD1 . . 3.580 3.393 3.246 3.491 . 0 0 "[ . 1 . 2]" 1 176 1 19 TRP HA 1 19 TRP HE1 . . 5.270 5.088 4.971 5.167 . 0 0 "[ . 1 . 2]" 1 177 1 19 TRP HA 1 19 TRP HE3 . . 4.920 4.202 4.144 4.281 . 0 0 "[ . 1 . 2]" 1 178 1 19 TRP HA 1 20 PRO HA . . 2.750 2.162 2.157 2.166 . 0 0 "[ . 1 . 2]" 1 179 1 19 TRP HA 1 20 PRO HB2 . . 4.610 4.288 4.286 4.289 . 0 0 "[ . 1 . 2]" 1 180 1 19 TRP HA 1 20 PRO HB3 . . 4.880 4.313 4.310 4.317 . 0 0 "[ . 1 . 2]" 1 181 1 19 TRP HA 1 21 VAL H . . 3.580 3.386 3.315 3.429 . 0 0 "[ . 1 . 2]" 1 182 1 19 TRP QB 1 19 TRP HD1 . . 2.710 2.565 2.543 2.603 . 0 0 "[ . 1 . 2]" 1 183 1 19 TRP QB 1 19 TRP HE1 . . 4.680 4.420 4.412 4.433 . 0 0 "[ . 1 . 2]" 1 184 1 19 TRP QB 1 19 TRP HE3 . . 3.070 2.645 2.570 2.696 . 0 0 "[ . 1 . 2]" 1 185 1 19 TRP QB 1 20 PRO HA . . 3.340 3.327 3.309 3.342 0.002 15 0 "[ . 1 . 2]" 1 186 1 19 TRP HD1 1 20 PRO HA . . 3.310 3.189 3.160 3.220 . 0 0 "[ . 1 . 2]" 1 187 1 19 TRP HD1 1 20 PRO HB2 . . 5.500 5.601 5.576 5.627 0.127 8 0 "[ . 1 . 2]" 1 188 1 19 TRP HD1 1 20 PRO HB3 . . 5.250 5.039 4.952 5.165 . 0 0 "[ . 1 . 2]" 1 189 1 19 TRP HE1 1 20 PRO HA . . 4.490 3.680 3.664 3.699 . 0 0 "[ . 1 . 2]" 1 190 1 19 TRP HE1 1 20 PRO HB2 . . 5.500 5.344 5.323 5.374 . 0 0 "[ . 1 . 2]" 1 191 1 19 TRP HE1 1 20 PRO HB3 . . 4.490 4.321 4.204 4.497 0.007 18 0 "[ . 1 . 2]" 1 192 1 19 TRP HE3 1 20 PRO HA . . 4.800 3.787 3.715 3.834 . 0 0 "[ . 1 . 2]" 1 193 1 19 TRP HE3 1 20 PRO HB3 . . 5.500 4.320 4.210 4.393 . 0 0 "[ . 1 . 2]" 1 194 1 19 TRP HZ2 1 20 PRO HB2 . . 5.460 5.557 5.542 5.581 0.121 15 0 "[ . 1 . 2]" 1 195 1 19 TRP HZ2 1 20 PRO HB3 . . 5.500 3.979 3.908 4.093 . 0 0 "[ . 1 . 2]" 1 196 1 20 PRO HA 1 21 VAL QG . . 4.940 4.432 4.410 4.449 . 0 0 "[ . 1 . 2]" 1 197 1 20 PRO HB2 1 21 VAL HA . . 5.050 4.031 4.002 4.057 . 0 0 "[ . 1 . 2]" 1 198 1 20 PRO HB2 1 21 VAL QG . . 4.720 3.525 3.434 3.574 . 0 0 "[ . 1 . 2]" 1 199 1 20 PRO HD2 1 21 VAL H . . 3.870 2.662 2.650 2.673 . 0 0 "[ . 1 . 2]" 1 200 1 20 PRO HD2 1 21 VAL QG . . 3.560 3.075 3.010 3.117 . 0 0 "[ . 1 . 2]" 1 201 1 20 PRO HD3 1 21 VAL QG . . 4.300 4.278 4.260 4.301 0.001 13 0 "[ . 1 . 2]" 1 202 1 20 PRO QG 1 21 VAL H . . 4.590 2.166 2.113 2.249 . 0 0 "[ . 1 . 2]" 1 203 1 20 PRO QG 1 21 VAL QG . . 3.170 2.340 2.212 2.467 . 0 0 "[ . 1 . 2]" 1 204 1 20 PRO HG2 1 21 VAL QG . . 3.930 2.362 2.229 2.495 . 0 0 "[ . 1 . 2]" 1 205 1 20 PRO HG3 1 21 VAL QG . . 3.930 3.806 3.726 3.883 . 0 0 "[ . 1 . 2]" 1 206 1 21 VAL H 1 21 VAL HB . . 3.800 3.616 3.611 3.620 . 0 0 "[ . 1 . 2]" 1 207 1 21 VAL H 1 21 VAL QG . . 3.210 1.874 1.814 1.932 . 0 0 "[ . 1 . 2]" 1 208 1 21 VAL HA 1 21 VAL QG . . 3.240 2.329 2.278 2.377 . 0 0 "[ . 1 . 2]" 1 209 1 21 VAL HA 1 22 CYS H . . 2.940 2.702 2.614 2.731 . 0 0 "[ . 1 . 2]" 1 210 1 21 VAL HA 1 22 CYS QB . . 4.490 3.922 3.869 3.978 . 0 0 "[ . 1 . 2]" 1 211 1 21 VAL HB 1 22 CYS H . . 3.650 1.933 1.913 2.028 . 0 0 "[ . 1 . 2]" 1 212 1 21 VAL QG 1 22 CYS H . . 3.570 2.513 2.420 2.817 . 0 0 "[ . 1 . 2]" 1 213 1 21 VAL QG 1 23 GLY H . . 4.670 4.383 4.178 4.697 0.027 2 0 "[ . 1 . 2]" 1 214 1 22 CYS H 1 22 CYS HB2 . . 3.660 3.226 2.715 3.464 . 0 0 "[ . 1 . 2]" 1 215 1 22 CYS H 1 22 CYS HB3 . . 3.660 2.911 2.756 3.639 . 0 0 "[ . 1 . 2]" 1 216 1 22 CYS H 1 23 GLY H . . 5.180 4.363 4.275 4.449 . 0 0 "[ . 1 . 2]" 1 217 1 22 CYS HA 1 23 GLY H . . 3.090 2.271 2.204 2.445 . 0 0 "[ . 1 . 2]" 1 218 1 23 GLY QA 1 24 HIS H . . 3.050 2.194 2.131 2.362 . 0 0 "[ . 1 . 2]" 1 219 1 23 GLY QA 1 24 HIS HA . . 4.440 4.034 4.000 4.072 . 0 0 "[ . 1 . 2]" 1 220 1 23 GLY QA 1 24 HIS HD2 . . 4.090 3.135 2.854 3.503 . 0 0 "[ . 1 . 2]" 1 221 1 23 GLY HA2 1 24 HIS HD2 . . 4.750 3.660 3.254 4.166 . 0 0 "[ . 1 . 2]" 1 222 1 23 GLY HA3 1 24 HIS HD2 . . 4.750 3.415 3.078 3.766 . 0 0 "[ . 1 . 2]" 1 223 1 24 HIS H 1 24 HIS HB2 . . 3.530 2.921 2.801 2.977 . 0 0 "[ . 1 . 2]" 1 224 1 24 HIS H 1 24 HIS HB3 . . 4.020 3.930 3.865 3.949 . 0 0 "[ . 1 . 2]" 1 225 1 24 HIS H 1 24 HIS HD2 . . 3.620 3.334 2.902 3.624 0.004 11 0 "[ . 1 . 2]" 1 226 1 24 HIS H 1 28 GLY H . . 4.700 3.440 2.882 3.799 . 0 0 "[ . 1 . 2]" 1 227 1 24 HIS HA 1 24 HIS HD2 . . 4.520 4.300 4.136 4.436 . 0 0 "[ . 1 . 2]" 1 228 1 24 HIS HA 1 25 PHE H . . 3.300 2.675 2.399 2.724 . 0 0 "[ . 1 . 2]" 1 229 1 24 HIS HB2 1 24 HIS HD2 . . 3.270 2.828 2.767 2.928 . 0 0 "[ . 1 . 2]" 1 230 1 24 HIS HB2 1 28 GLY H . . 4.600 2.145 1.944 2.863 . 0 0 "[ . 1 . 2]" 1 231 1 24 HIS HB2 1 29 VAL QG . . 5.500 4.749 4.011 5.407 . 0 0 "[ . 1 . 2]" 1 232 1 24 HIS HD2 1 27 TRP H . . 5.170 4.965 4.726 5.172 0.002 8 0 "[ . 1 . 2]" 1 233 1 24 HIS HD2 1 27 TRP HB3 . . 5.160 5.039 4.641 5.167 0.007 8 0 "[ . 1 . 2]" 1 234 1 24 HIS HD2 1 28 GLY QA . . 4.120 3.621 1.987 4.121 0.001 17 0 "[ . 1 . 2]" 1 235 1 24 HIS HD2 1 29 VAL H . . 4.420 2.229 1.950 3.021 . 0 0 "[ . 1 . 2]" 1 236 1 25 PHE H 1 25 PHE QB . . 3.080 2.526 2.299 2.995 . 0 0 "[ . 1 . 2]" 1 237 1 25 PHE H 1 25 PHE QD . . 4.320 3.822 2.585 4.323 0.003 8 0 "[ . 1 . 2]" 1 238 1 25 PHE HA 1 25 PHE QD . . 3.220 2.930 2.446 3.251 0.031 19 0 "[ . 1 . 2]" 1 239 1 25 PHE QB 1 26 ARG H . . 3.370 2.885 2.706 3.099 . 0 0 "[ . 1 . 2]" 1 240 1 25 PHE QB 1 26 ARG HA . . 4.870 4.169 3.788 4.425 . 0 0 "[ . 1 . 2]" 1 241 1 25 PHE QD 1 26 ARG H . . 4.160 3.607 2.742 4.063 . 0 0 "[ . 1 . 2]" 1 242 1 25 PHE QD 1 26 ARG HA . . 4.810 3.926 3.336 4.863 0.053 10 0 "[ . 1 . 2]" 1 243 1 25 PHE QD 1 26 ARG QB . . 4.670 3.974 3.566 4.461 . 0 0 "[ . 1 . 2]" 1 244 1 25 PHE QD 1 26 ARG QG . . 4.580 3.980 2.693 4.568 . 0 0 "[ . 1 . 2]" 1 245 1 26 ARG H 1 26 ARG QB . . 3.490 2.204 2.064 2.621 . 0 0 "[ . 1 . 2]" 1 246 1 26 ARG H 1 26 ARG QG . . 4.260 3.590 2.169 4.046 . 0 0 "[ . 1 . 2]" 1 247 1 26 ARG H 1 27 TRP H . . 3.710 2.625 2.433 2.773 . 0 0 "[ . 1 . 2]" 1 248 1 26 ARG H 1 27 TRP HB2 . . 5.070 5.003 4.801 5.088 0.018 19 0 "[ . 1 . 2]" 1 249 1 26 ARG HA 1 26 ARG QD . . 5.060 3.715 2.375 4.173 . 0 0 "[ . 1 . 2]" 1 250 1 26 ARG HA 1 26 ARG HE . . 5.330 4.690 3.789 5.226 . 0 0 "[ . 1 . 2]" 1 251 1 26 ARG HA 1 26 ARG QG . . 4.000 2.217 2.006 2.612 . 0 0 "[ . 1 . 2]" 1 252 1 26 ARG QB 1 26 ARG HE . . 4.760 3.611 2.175 4.232 . 0 0 "[ . 1 . 2]" 1 253 1 26 ARG QB 1 27 TRP H . . 4.010 2.230 1.945 2.495 . 0 0 "[ . 1 . 2]" 1 254 1 26 ARG QB 1 27 TRP HD1 . . 3.780 3.618 2.944 3.785 0.005 3 0 "[ . 1 . 2]" 1 255 1 26 ARG QB 1 27 TRP HE1 . . 4.890 3.907 3.377 4.958 0.068 16 0 "[ . 1 . 2]" 1 256 1 26 ARG QB 1 27 TRP HE3 . . 5.500 4.736 4.563 5.599 0.099 16 0 "[ . 1 . 2]" 1 257 1 26 ARG QD 1 27 TRP H . . 4.520 4.187 3.534 4.478 . 0 0 "[ . 1 . 2]" 1 258 1 26 ARG QD 1 27 TRP HD1 . . 4.250 3.970 2.510 4.297 0.047 13 0 "[ . 1 . 2]" 1 259 1 26 ARG QD 1 27 TRP HE1 . . 4.520 3.275 2.378 4.535 0.015 16 0 "[ . 1 . 2]" 1 260 1 27 TRP H 1 27 TRP HB2 . . 3.840 2.624 2.292 2.749 . 0 0 "[ . 1 . 2]" 1 261 1 27 TRP H 1 27 TRP HB3 . . 4.060 3.636 3.529 3.679 . 0 0 "[ . 1 . 2]" 1 262 1 27 TRP H 1 27 TRP HD1 . . 4.010 3.796 3.107 4.015 0.005 10 0 "[ . 1 . 2]" 1 263 1 27 TRP H 1 28 GLY H . . 3.560 2.754 2.635 2.917 . 0 0 "[ . 1 . 2]" 1 264 1 27 TRP HA 1 27 TRP HD1 . . 4.290 2.664 2.480 4.421 0.131 16 0 "[ . 1 . 2]" 1 265 1 27 TRP HA 1 27 TRP HE1 . . 5.500 4.991 4.936 5.411 . 0 0 "[ . 1 . 2]" 1 266 1 27 TRP HA 1 27 TRP HE3 . . 5.500 5.010 2.170 5.253 . 0 0 "[ . 1 . 2]" 1 267 1 27 TRP HB2 1 27 TRP HE3 . . 4.110 2.505 2.402 4.214 0.104 16 0 "[ . 1 . 2]" 1 268 1 27 TRP HB2 1 28 GLY H . . 3.710 1.968 1.939 2.236 . 0 0 "[ . 1 . 2]" 1 269 1 27 TRP HB2 1 29 VAL H . . 4.220 3.128 2.551 3.942 . 0 0 "[ . 1 . 2]" 1 270 1 27 TRP HB2 1 29 VAL QG . . 4.900 3.048 2.477 3.863 . 0 0 "[ . 1 . 2]" 1 271 1 27 TRP HB3 1 27 TRP HD1 . . 3.430 3.078 3.012 3.539 0.109 16 0 "[ . 1 . 2]" 1 272 1 27 TRP HB3 1 28 GLY H . . 3.900 3.201 2.247 3.349 . 0 0 "[ . 1 . 2]" 1 273 1 27 TRP HB3 1 29 VAL H . . 4.700 4.017 3.167 4.707 0.007 11 0 "[ . 1 . 2]" 1 274 1 27 TRP HB3 1 29 VAL QG . . 4.620 2.723 2.402 3.450 . 0 0 "[ . 1 . 2]" 1 275 1 27 TRP HD1 1 28 GLY H . . 5.490 5.266 4.753 5.341 . 0 0 "[ . 1 . 2]" 1 276 1 27 TRP HE3 1 28 GLY H . . 4.520 3.669 3.525 4.752 0.232 16 0 "[ . 1 . 2]" 1 277 1 27 TRP HE3 1 28 GLY QA . . 5.340 5.326 5.045 5.369 0.029 13 0 "[ . 1 . 2]" 1 278 1 27 TRP HE3 1 29 VAL QG . . 5.500 4.045 3.179 5.123 . 0 0 "[ . 1 . 2]" 1 279 1 28 GLY H 1 29 VAL QG . . 4.530 3.385 2.859 3.839 . 0 0 "[ . 1 . 2]" 1 280 1 28 GLY QA 1 29 VAL H . . 2.960 2.651 2.335 2.876 . 0 0 "[ . 1 . 2]" 1 281 1 28 GLY QA 1 29 VAL QG . . 3.550 3.368 3.216 3.661 0.111 5 0 "[ . 1 . 2]" 1 282 1 28 GLY HA2 1 29 VAL QG . . 4.070 3.975 3.700 4.113 0.043 5 0 "[ . 1 . 2]" 1 283 1 28 GLY HA3 1 29 VAL QG . . 4.070 3.652 3.390 4.106 0.036 5 0 "[ . 1 . 2]" 1 284 1 29 VAL H 1 29 VAL HB . . 4.000 3.457 2.843 3.908 . 0 0 "[ . 1 . 2]" 1 285 1 29 VAL H 1 29 VAL QG . . 3.140 2.418 2.007 2.897 . 0 0 "[ . 1 . 2]" 1 stop_ save_
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