NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
597900 | 2mw0 | 25293 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mw0 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 420 _Distance_constraint_stats_list.Viol_count 579 _Distance_constraint_stats_list.Viol_total 251.453 _Distance_constraint_stats_list.Viol_max 0.246 _Distance_constraint_stats_list.Viol_rms 0.0121 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0015 _Distance_constraint_stats_list.Viol_average_violations_only 0.0217 _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 SER 0.966 0.109 18 0 "[ . 1 . 2]" 1 2 TRP 1.308 0.084 17 0 "[ . 1 . 2]" 1 3 PRO 1.038 0.084 17 0 "[ . 1 . 2]" 1 4 ILE 0.457 0.083 17 0 "[ . 1 . 2]" 1 5 CYS 0.855 0.038 5 0 "[ . 1 . 2]" 1 6 LYS 0.930 0.045 7 0 "[ . 1 . 2]" 1 7 ARG 5.029 0.246 13 0 "[ . 1 . 2]" 1 8 ASN 4.584 0.246 13 0 "[ . 1 . 2]" 1 9 GLY 0.097 0.011 18 0 "[ . 1 . 2]" 1 10 LEU 0.936 0.043 18 0 "[ . 1 . 2]" 1 11 PRO 0.115 0.013 5 0 "[ . 1 . 2]" 1 12 VAL 1.197 0.043 18 0 "[ . 1 . 2]" 1 13 CYS 0.536 0.041 19 0 "[ . 1 . 2]" 1 14 GLY 0.174 0.035 18 0 "[ . 1 . 2]" 1 15 GLU 0.675 0.038 5 0 "[ . 1 . 2]" 1 16 THR 0.324 0.019 20 0 "[ . 1 . 2]" 1 17 CYS 0.482 0.036 19 0 "[ . 1 . 2]" 1 18 THR 0.481 0.035 12 0 "[ . 1 . 2]" 1 19 LEU 0.270 0.036 19 0 "[ . 1 . 2]" 1 20 GLY 0.724 0.035 12 0 "[ . 1 . 2]" 1 21 THR 0.420 0.027 14 0 "[ . 1 . 2]" 1 22 CYS 0.162 0.033 12 0 "[ . 1 . 2]" 1 23 SER 0.214 0.029 12 0 "[ . 1 . 2]" 1 24 THR 0.686 0.049 19 0 "[ . 1 . 2]" 1 25 GLN 0.154 0.032 20 0 "[ . 1 . 2]" 1 26 GLY 0.074 0.028 18 0 "[ . 1 . 2]" 1 27 CYS 1.001 0.079 15 0 "[ . 1 . 2]" 1 28 THR 1.092 0.109 18 0 "[ . 1 . 2]" 1 29 CYS 0.000 0.000 . 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 23 SER H 1 24 THR H . . 3.290 2.529 2.193 2.623 . 0 0 "[ . 1 . 2]" 1 2 1 1 SER H1 1 2 TRP H . . 4.000 3.455 2.562 3.533 . 0 0 "[ . 1 . 2]" 1 3 1 6 LYS H 1 28 THR H . . 3.290 3.012 2.787 3.210 . 0 0 "[ . 1 . 2]" 1 4 1 1 SER H1 1 6 LYS H . . 4.200 3.031 2.829 3.566 . 0 0 "[ . 1 . 2]" 1 5 1 6 LYS H 1 6 LYS QG . . 4.450 3.920 3.722 4.053 . 0 0 "[ . 1 . 2]" 1 6 1 6 LYS H 1 6 LYS HD2 . . 3.900 3.682 3.304 3.917 0.017 19 0 "[ . 1 . 2]" 1 7 1 6 LYS H 1 6 LYS QB . . 3.440 2.697 2.619 2.782 . 0 0 "[ . 1 . 2]" 1 8 1 6 LYS H 1 7 ARG H . . 4.960 4.258 4.145 4.341 . 0 0 "[ . 1 . 2]" 1 9 1 7 ARG H 1 8 ASN H . . 3.660 2.817 2.501 2.979 . 0 0 "[ . 1 . 2]" 1 10 1 7 ARG H 1 10 LEU H . . 4.220 3.362 3.156 3.485 . 0 0 "[ . 1 . 2]" 1 11 1 5 CYS H 1 6 LYS H . . 4.750 4.437 4.368 4.524 . 0 0 "[ . 1 . 2]" 1 12 1 27 CYS H 1 28 THR H . . 4.660 4.538 4.393 4.629 . 0 0 "[ . 1 . 2]" 1 13 1 26 GLY H 1 27 CYS H . . 4.700 2.165 1.889 2.446 . 0 0 "[ . 1 . 2]" 1 14 1 8 ASN H 1 9 GLY H . . 4.350 2.678 2.359 2.870 . 0 0 "[ . 1 . 2]" 1 15 1 9 GLY H 1 10 LEU H . . 4.500 2.289 2.153 2.461 . 0 0 "[ . 1 . 2]" 1 16 1 20 GLY H 1 21 THR H . . 3.950 2.530 2.326 2.650 . 0 0 "[ . 1 . 2]" 1 17 1 12 VAL H 1 13 CYS H . . 3.440 2.130 1.898 2.507 . 0 0 "[ . 1 . 2]" 1 18 1 4 ILE H 1 5 CYS H . . 5.240 4.647 4.631 4.648 . 0 0 "[ . 1 . 2]" 1 19 1 18 THR H 1 21 THR H . . 5.500 4.544 4.406 4.676 . 0 0 "[ . 1 . 2]" 1 20 1 2 TRP HD1 1 20 GLY H . . 4.740 2.503 2.327 2.658 . 0 0 "[ . 1 . 2]" 1 21 1 2 TRP H 1 2 TRP HD1 . . 5.500 4.965 4.950 5.157 . 0 0 "[ . 1 . 2]" 1 22 1 2 TRP HD1 1 18 THR H . . 5.500 4.623 4.514 4.714 . 0 0 "[ . 1 . 2]" 1 23 1 23 SER H 1 23 SER QB . . 3.490 2.258 2.054 2.677 . 0 0 "[ . 1 . 2]" 1 24 1 22 CYS HA 1 23 SER H . . 3.450 2.394 2.225 2.705 . 0 0 "[ . 1 . 2]" 1 25 1 22 CYS HB3 1 23 SER H . . 3.930 2.552 1.947 2.927 . 0 0 "[ . 1 . 2]" 1 26 1 22 CYS HB2 1 23 SER H . . 4.330 3.747 3.086 4.053 . 0 0 "[ . 1 . 2]" 1 27 1 22 CYS H 1 22 CYS HB2 . . 4.110 2.413 2.069 2.572 . 0 0 "[ . 1 . 2]" 1 28 1 19 LEU H 1 21 THR MG . . 5.090 3.809 3.748 4.116 . 0 0 "[ . 1 . 2]" 1 29 1 21 THR MG 1 22 CYS H . . 5.340 4.075 3.996 4.222 . 0 0 "[ . 1 . 2]" 1 30 1 16 THR H 1 16 THR MG . . 3.680 2.797 2.115 3.489 . 0 0 "[ . 1 . 2]" 1 31 1 18 THR HB 1 19 LEU H . . 4.800 4.253 4.087 4.297 . 0 0 "[ . 1 . 2]" 1 32 1 21 THR HB 1 22 CYS H . . 4.970 4.139 4.009 4.257 . 0 0 "[ . 1 . 2]" 1 33 1 21 THR HA 1 22 CYS H . . 3.380 2.159 2.141 2.181 . 0 0 "[ . 1 . 2]" 1 34 1 23 SER QB 1 24 THR H . . 3.870 3.046 2.228 3.899 0.029 12 0 "[ . 1 . 2]" 1 35 1 24 THR H 1 24 THR HB . . 3.250 2.686 2.410 3.139 . 0 0 "[ . 1 . 2]" 1 36 1 24 THR H 1 24 THR MG . . 4.200 2.258 2.084 2.459 . 0 0 "[ . 1 . 2]" 1 37 1 24 THR MG 1 25 GLN H . . 3.420 2.920 2.575 3.098 . 0 0 "[ . 1 . 2]" 1 38 1 7 ARG H 1 12 VAL QG . . 3.660 2.355 2.038 2.600 . 0 0 "[ . 1 . 2]" 1 39 1 25 GLN H 1 25 GLN HB3 . . 3.910 3.361 2.538 3.942 0.032 20 0 "[ . 1 . 2]" 1 40 1 25 GLN H 1 25 GLN HB2 . . 3.910 2.891 2.348 3.680 . 0 0 "[ . 1 . 2]" 1 41 1 24 THR HA 1 25 GLN H . . 3.340 2.735 2.507 3.302 . 0 0 "[ . 1 . 2]" 1 42 1 24 THR HB 1 25 GLN H . . 5.140 3.830 3.559 4.391 . 0 0 "[ . 1 . 2]" 1 43 1 1 SER H1 1 1 SER HB3 . . 3.590 2.696 2.532 2.830 . 0 0 "[ . 1 . 2]" 1 44 1 1 SER H1 1 1 SER HB2 . . 3.510 2.550 2.454 2.739 . 0 0 "[ . 1 . 2]" 1 45 1 1 SER H1 1 29 CYS HA . . 2.800 2.380 2.211 2.436 . 0 0 "[ . 1 . 2]" 1 46 1 1 SER H1 1 2 TRP HA . . 4.780 4.800 4.785 4.833 0.053 18 0 "[ . 1 . 2]" 1 47 1 1 SER HB3 1 2 TRP H . . 4.440 4.269 2.502 4.411 . 0 0 "[ . 1 . 2]" 1 48 1 1 SER HB2 1 2 TRP H . . 4.740 4.605 3.719 4.657 . 0 0 "[ . 1 . 2]" 1 49 1 3 PRO HA 1 17 CYS H . . 5.090 3.918 3.676 4.021 . 0 0 "[ . 1 . 2]" 1 50 1 2 TRP H 1 2 TRP QB . . 3.190 2.299 2.261 2.983 . 0 0 "[ . 1 . 2]" 1 51 1 3 PRO HD3 1 4 ILE H . . 3.860 3.845 3.836 3.881 0.021 17 0 "[ . 1 . 2]" 1 52 1 13 CYS H 1 13 CYS HB2 . . 3.740 2.744 2.667 2.883 . 0 0 "[ . 1 . 2]" 1 53 1 18 THR H 1 18 THR HB . . 3.990 3.644 3.581 3.687 . 0 0 "[ . 1 . 2]" 1 54 1 1 SER H1 1 29 CYS HB3 . . 4.690 3.945 3.764 4.067 . 0 0 "[ . 1 . 2]" 1 55 1 1 SER H1 1 29 CYS HB2 . . 4.690 4.494 4.429 4.576 . 0 0 "[ . 1 . 2]" 1 56 1 15 GLU H 1 15 GLU HG3 . . 4.440 3.024 2.270 3.671 . 0 0 "[ . 1 . 2]" 1 57 1 15 GLU H 1 15 GLU HG2 . . 4.440 2.383 1.995 3.177 . 0 0 "[ . 1 . 2]" 1 58 1 15 GLU QB 1 16 THR H . . 3.840 3.032 2.276 3.848 0.008 20 0 "[ . 1 . 2]" 1 59 1 15 GLU H 1 15 GLU QB . . 3.720 3.157 3.047 3.288 . 0 0 "[ . 1 . 2]" 1 60 1 15 GLU HA 1 16 THR H . . 2.920 2.390 2.309 2.518 . 0 0 "[ . 1 . 2]" 1 61 1 16 THR H 1 16 THR HB . . 3.930 3.698 3.609 3.839 . 0 0 "[ . 1 . 2]" 1 62 1 16 THR HB 1 17 CYS H . . 3.600 3.595 3.327 3.619 0.019 20 0 "[ . 1 . 2]" 1 63 1 16 THR HA 1 17 CYS H . . 2.960 2.148 2.143 2.150 . 0 0 "[ . 1 . 2]" 1 64 1 17 CYS HA 1 18 THR H . . 3.470 2.194 2.171 2.213 . 0 0 "[ . 1 . 2]" 1 65 1 17 CYS H 1 17 CYS HB2 . . 4.070 3.621 3.601 3.657 . 0 0 "[ . 1 . 2]" 1 66 1 17 CYS HB2 1 21 THR H . . 4.040 2.119 1.999 2.234 . 0 0 "[ . 1 . 2]" 1 67 1 17 CYS HB3 1 21 THR H . . 4.260 3.426 3.255 3.555 . 0 0 "[ . 1 . 2]" 1 68 1 5 CYS H 1 5 CYS HB2 . . 3.110 2.444 2.260 2.522 . 0 0 "[ . 1 . 2]" 1 69 1 11 PRO HA 1 12 VAL H . . 3.030 2.463 2.449 2.494 . 0 0 "[ . 1 . 2]" 1 70 1 6 LYS HA 1 12 VAL H . . 3.990 3.216 3.011 3.377 . 0 0 "[ . 1 . 2]" 1 71 1 11 PRO HA 1 13 CYS H . . 4.280 3.395 3.205 3.593 . 0 0 "[ . 1 . 2]" 1 72 1 21 THR H 1 21 THR HB . . 3.960 3.658 3.626 3.717 . 0 0 "[ . 1 . 2]" 1 73 1 4 ILE HA 1 5 CYS H . . 2.860 2.330 2.277 2.336 . 0 0 "[ . 1 . 2]" 1 74 1 24 THR HB 1 27 CYS H . . 5.500 5.224 4.807 5.549 0.049 19 0 "[ . 1 . 2]" 1 75 1 5 CYS H 1 16 THR HA . . 3.750 3.409 3.106 3.625 . 0 0 "[ . 1 . 2]" 1 76 1 21 THR H 1 21 THR MG . . 3.680 2.656 2.612 2.681 . 0 0 "[ . 1 . 2]" 1 77 1 5 CYS H 1 5 CYS HB3 . . 3.880 3.508 3.256 3.581 . 0 0 "[ . 1 . 2]" 1 78 1 22 CYS HB2 1 27 CYS H . . 4.650 3.828 3.474 4.266 . 0 0 "[ . 1 . 2]" 1 79 1 27 CYS H 1 27 CYS HB3 . . 3.910 3.613 3.520 3.844 . 0 0 "[ . 1 . 2]" 1 80 1 5 CYS HB2 1 6 LYS H . . 4.530 4.280 4.164 4.394 . 0 0 "[ . 1 . 2]" 1 81 1 5 CYS HB3 1 6 LYS H . . 3.980 3.152 2.933 3.362 . 0 0 "[ . 1 . 2]" 1 82 1 5 CYS HA 1 6 LYS H . . 2.800 2.210 2.168 2.259 . 0 0 "[ . 1 . 2]" 1 83 1 6 LYS QB 1 7 ARG H . . 5.500 3.077 2.889 3.323 . 0 0 "[ . 1 . 2]" 1 84 1 7 ARG H 1 7 ARG HB3 . . 3.560 2.384 2.306 2.453 . 0 0 "[ . 1 . 2]" 1 85 1 7 ARG H 1 7 ARG HB2 . . 3.510 2.765 2.654 2.946 . 0 0 "[ . 1 . 2]" 1 86 1 7 ARG H 1 7 ARG HG2 . . 4.690 4.488 4.370 4.649 . 0 0 "[ . 1 . 2]" 1 87 1 7 ARG H 1 7 ARG HG3 . . 4.690 4.382 4.244 4.442 . 0 0 "[ . 1 . 2]" 1 88 1 6 LYS HA 1 7 ARG H . . 2.890 2.192 2.146 2.251 . 0 0 "[ . 1 . 2]" 1 89 1 7 ARG H 1 12 VAL H . . 4.030 3.536 3.282 3.779 . 0 0 "[ . 1 . 2]" 1 90 1 12 VAL H 1 12 VAL QG . . 2.750 2.037 1.960 2.133 . 0 0 "[ . 1 . 2]" 1 91 1 10 LEU HB3 1 12 VAL H . . 4.770 4.723 4.596 4.783 0.013 15 0 "[ . 1 . 2]" 1 92 1 10 LEU HB2 1 12 VAL H . . 4.560 4.196 4.122 4.228 . 0 0 "[ . 1 . 2]" 1 93 1 11 PRO QD 1 12 VAL H . . 4.510 4.388 4.344 4.409 . 0 0 "[ . 1 . 2]" 1 94 1 11 PRO HB3 1 12 VAL H . . 4.650 4.582 4.574 4.598 . 0 0 "[ . 1 . 2]" 1 95 1 6 LYS HD2 1 12 VAL H . . 5.470 5.484 5.470 5.506 0.036 7 0 "[ . 1 . 2]" 1 96 1 10 LEU MD1 1 12 VAL H . . 5.500 5.519 5.507 5.535 0.035 13 0 "[ . 1 . 2]" 1 97 1 10 LEU H 1 10 LEU MD2 . . 4.410 4.293 4.122 4.350 . 0 0 "[ . 1 . 2]" 1 98 1 8 ASN H 1 10 LEU MD1 . . 4.900 3.907 3.712 4.105 . 0 0 "[ . 1 . 2]" 1 99 1 10 LEU H 1 10 LEU MD1 . . 5.110 3.535 3.391 3.881 . 0 0 "[ . 1 . 2]" 1 100 1 10 LEU H 1 10 LEU HB3 . . 3.920 3.851 3.825 3.891 . 0 0 "[ . 1 . 2]" 1 101 1 10 LEU H 1 10 LEU HG . . 3.590 3.063 2.976 3.140 . 0 0 "[ . 1 . 2]" 1 102 1 10 LEU H 1 10 LEU HB2 . . 3.260 2.786 2.743 2.866 . 0 0 "[ . 1 . 2]" 1 103 1 4 ILE H 1 4 ILE MD . . 4.320 2.542 2.471 3.008 . 0 0 "[ . 1 . 2]" 1 104 1 4 ILE H 1 4 ILE MG . . 3.830 3.750 3.747 3.767 . 0 0 "[ . 1 . 2]" 1 105 1 4 ILE H 1 4 ILE HG12 . . 3.440 1.912 1.899 2.118 . 0 0 "[ . 1 . 2]" 1 106 1 18 THR H 1 18 THR MG . . 4.250 3.299 3.230 3.380 . 0 0 "[ . 1 . 2]" 1 107 1 4 ILE H 1 4 ILE HG13 . . 3.830 3.489 3.476 3.639 . 0 0 "[ . 1 . 2]" 1 108 1 3 PRO HB2 1 17 CYS H . . 4.440 4.269 4.011 4.448 0.008 15 0 "[ . 1 . 2]" 1 109 1 3 PRO HB2 1 4 ILE H . . 3.570 3.148 3.034 3.623 0.053 17 0 "[ . 1 . 2]" 1 110 1 4 ILE H 1 4 ILE HB . . 3.740 2.755 2.570 2.775 . 0 0 "[ . 1 . 2]" 1 111 1 4 ILE HB 1 5 CYS H . . 4.100 3.614 3.589 3.793 . 0 0 "[ . 1 . 2]" 1 112 1 19 LEU QB 1 21 THR H . . 4.490 4.293 4.242 4.354 . 0 0 "[ . 1 . 2]" 1 113 1 4 ILE MG 1 5 CYS H . . 3.540 1.966 1.951 1.973 . 0 0 "[ . 1 . 2]" 1 114 1 5 CYS H 1 6 LYS HD2 . . 4.650 3.526 3.302 3.711 . 0 0 "[ . 1 . 2]" 1 115 1 4 ILE MG 1 6 LYS H . . 4.740 4.507 4.355 4.603 . 0 0 "[ . 1 . 2]" 1 116 1 6 LYS H 1 28 THR MG . . 5.500 4.707 3.347 5.501 0.001 8 0 "[ . 1 . 2]" 1 117 1 18 THR H 1 19 LEU HG . . 4.800 2.724 2.689 2.789 . 0 0 "[ . 1 . 2]" 1 118 1 3 PRO HB3 1 18 THR HA . . 4.220 4.167 3.861 4.231 0.011 17 0 "[ . 1 . 2]" 1 119 1 2 TRP HA 1 3 PRO HB3 . . 4.360 4.302 4.276 4.306 . 0 0 "[ . 1 . 2]" 1 120 1 12 VAL QG 1 13 CYS HB3 . . 4.570 4.410 4.251 4.591 0.021 17 0 "[ . 1 . 2]" 1 121 1 3 PRO HD2 1 4 ILE HG12 . . 3.900 3.203 3.148 3.267 . 0 0 "[ . 1 . 2]" 1 122 1 6 LYS HD2 1 9 GLY HA2 . . 5.500 5.463 5.326 5.507 0.007 12 0 "[ . 1 . 2]" 1 123 1 2 TRP QB 1 3 PRO HA . . 3.480 3.305 3.297 3.366 . 0 0 "[ . 1 . 2]" 1 124 1 11 PRO QD 1 12 VAL QG . . 3.730 3.621 3.557 3.693 . 0 0 "[ . 1 . 2]" 1 125 1 10 LEU HB3 1 11 PRO QD . . 3.160 1.960 1.947 1.971 . 0 0 "[ . 1 . 2]" 1 126 1 10 LEU HB2 1 11 PRO QD . . 3.760 3.397 3.367 3.428 . 0 0 "[ . 1 . 2]" 1 127 1 10 LEU HA 1 11 PRO QD . . 2.570 2.084 2.081 2.087 . 0 0 "[ . 1 . 2]" 1 128 1 6 LYS QG 1 10 LEU HA . . 3.750 2.789 2.661 2.890 . 0 0 "[ . 1 . 2]" 1 129 1 6 LYS QG 1 11 PRO HA . . 3.890 2.447 2.280 2.561 . 0 0 "[ . 1 . 2]" 1 130 1 11 PRO HA 1 12 VAL QG . . 3.810 3.747 3.719 3.786 . 0 0 "[ . 1 . 2]" 1 131 1 10 LEU HA 1 10 LEU MD2 . . 3.200 2.762 2.473 2.869 . 0 0 "[ . 1 . 2]" 1 132 1 17 CYS HA 1 19 LEU MD1 . . 3.580 3.045 2.973 3.232 . 0 0 "[ . 1 . 2]" 1 133 1 17 CYS HA 1 18 THR MG . . 4.460 4.167 4.015 4.319 . 0 0 "[ . 1 . 2]" 1 134 1 24 THR MG 1 27 CYS HA . . 4.790 3.886 3.682 3.999 . 0 0 "[ . 1 . 2]" 1 135 1 7 ARG HB3 1 27 CYS HA . . 4.430 4.295 3.795 4.467 0.037 13 0 "[ . 1 . 2]" 1 136 1 28 THR H 1 28 THR MG . . 4.070 3.210 2.241 3.974 . 0 0 "[ . 1 . 2]" 1 137 1 27 CYS HB3 1 28 THR H . . 3.660 2.486 2.014 2.865 . 0 0 "[ . 1 . 2]" 1 138 1 28 THR H 1 28 THR HB . . 3.920 3.380 3.131 3.934 0.014 16 0 "[ . 1 . 2]" 1 139 1 27 CYS HA 1 28 THR H . . 2.850 2.394 2.249 2.605 . 0 0 "[ . 1 . 2]" 1 140 1 27 CYS H 1 27 CYS HB2 . . 3.090 2.399 2.231 2.767 . 0 0 "[ . 1 . 2]" 1 141 1 25 GLN H 1 26 GLY H . . 4.130 3.557 2.616 4.135 0.005 6 0 "[ . 1 . 2]" 1 142 1 4 ILE HA 1 17 CYS H . . 4.040 4.028 3.858 4.057 0.017 11 0 "[ . 1 . 2]" 1 143 1 10 LEU H 1 11 PRO QD . . 4.340 4.335 4.319 4.347 0.007 20 0 "[ . 1 . 2]" 1 144 1 22 CYS HB3 1 24 THR H . . 3.980 2.751 2.294 3.333 . 0 0 "[ . 1 . 2]" 1 145 1 22 CYS HB2 1 24 THR H . . 4.930 3.719 2.942 4.789 . 0 0 "[ . 1 . 2]" 1 146 1 27 CYS HB2 1 28 THR H . . 4.370 3.814 3.476 4.064 . 0 0 "[ . 1 . 2]" 1 147 1 5 CYS HB3 1 28 THR H . . 4.980 4.576 4.177 4.961 . 0 0 "[ . 1 . 2]" 1 148 1 22 CYS HB2 1 28 THR H . . 5.500 4.777 4.240 5.068 . 0 0 "[ . 1 . 2]" 1 149 1 6 LYS H 1 27 CYS HB3 . . 4.240 3.543 3.177 3.823 . 0 0 "[ . 1 . 2]" 1 150 1 27 CYS HA 1 28 THR HB . . 5.460 5.093 4.359 5.539 0.079 15 0 "[ . 1 . 2]" 1 151 1 6 LYS QG 1 12 VAL H . . 4.830 3.193 3.097 3.437 . 0 0 "[ . 1 . 2]" 1 152 1 12 VAL QG 1 13 CYS H . . 4.020 2.693 2.060 3.371 . 0 0 "[ . 1 . 2]" 1 153 1 19 LEU H 1 21 THR H . . 5.250 3.054 2.991 3.449 . 0 0 "[ . 1 . 2]" 1 154 1 5 CYS H 1 17 CYS H . . 4.630 4.488 4.324 4.612 . 0 0 "[ . 1 . 2]" 1 155 1 19 LEU QB 1 20 GLY H . . 4.310 3.826 3.595 3.861 . 0 0 "[ . 1 . 2]" 1 156 1 20 GLY H 1 21 THR MG . . 4.630 3.836 3.606 3.906 . 0 0 "[ . 1 . 2]" 1 157 1 19 LEU MD1 1 20 GLY H . . 4.130 2.988 2.397 3.114 . 0 0 "[ . 1 . 2]" 1 158 1 19 LEU HG 1 20 GLY H . . 4.490 4.349 3.845 4.433 . 0 0 "[ . 1 . 2]" 1 159 1 17 CYS HB3 1 20 GLY H . . 5.450 4.950 4.333 5.144 . 0 0 "[ . 1 . 2]" 1 160 1 17 CYS HB2 1 20 GLY H . . 4.350 3.275 2.638 3.463 . 0 0 "[ . 1 . 2]" 1 161 1 1 SER H1 1 4 ILE MG . . 4.730 4.536 4.379 4.783 0.053 17 0 "[ . 1 . 2]" 1 162 1 1 SER H1 1 6 LYS HD2 . . 4.320 3.866 3.457 4.325 0.005 15 0 "[ . 1 . 2]" 1 163 1 1 SER H1 1 28 THR MG . . 5.500 5.016 3.673 5.609 0.109 18 0 "[ . 1 . 2]" 1 164 1 1 SER H1 1 6 LYS QB . . 4.680 3.174 2.819 3.489 . 0 0 "[ . 1 . 2]" 1 165 1 7 ARG H 1 10 LEU HB2 . . 5.220 4.818 4.570 5.014 . 0 0 "[ . 1 . 2]" 1 166 1 6 LYS QG 1 7 ARG H . . 4.550 3.637 3.370 3.937 . 0 0 "[ . 1 . 2]" 1 167 1 13 CYS HB2 1 15 GLU H . . 3.970 2.800 2.544 3.042 . 0 0 "[ . 1 . 2]" 1 168 1 19 LEU H 1 19 LEU HG . . 5.480 2.557 2.187 2.612 . 0 0 "[ . 1 . 2]" 1 169 1 5 CYS H 1 14 GLY H . . 5.500 4.882 4.541 5.222 . 0 0 "[ . 1 . 2]" 1 170 1 5 CYS H 1 16 THR H . . 5.500 5.118 4.581 5.504 0.004 11 0 "[ . 1 . 2]" 1 171 1 7 ARG H 1 28 THR H . . 5.220 4.130 3.797 4.314 . 0 0 "[ . 1 . 2]" 1 172 1 14 GLY H 1 15 GLU H . . 4.630 2.806 2.582 2.913 . 0 0 "[ . 1 . 2]" 1 173 1 2 TRP HZ2 1 18 THR HA . . 4.410 3.958 3.799 4.046 . 0 0 "[ . 1 . 2]" 1 174 1 2 TRP HZ2 1 18 THR HB . . 5.190 5.151 4.946 5.202 0.012 12 0 "[ . 1 . 2]" 1 175 1 2 TRP HA 1 2 TRP HE3 . . 4.630 4.264 4.262 4.273 . 0 0 "[ . 1 . 2]" 1 176 1 2 TRP HA 1 2 TRP HD1 . . 3.900 3.466 3.421 3.473 . 0 0 "[ . 1 . 2]" 1 177 1 2 TRP HD1 1 18 THR HA . . 3.850 3.490 3.394 3.569 . 0 0 "[ . 1 . 2]" 1 178 1 2 TRP HD1 1 3 PRO HA . . 3.900 2.999 2.985 3.094 . 0 0 "[ . 1 . 2]" 1 179 1 2 TRP HE3 1 3 PRO HA . . 4.570 4.156 4.152 4.165 . 0 0 "[ . 1 . 2]" 1 180 1 2 TRP HZ2 1 3 PRO HA . . 5.250 4.937 4.929 4.972 . 0 0 "[ . 1 . 2]" 1 181 1 2 TRP HD1 1 20 GLY HA2 . . 4.890 2.898 2.628 3.036 . 0 0 "[ . 1 . 2]" 1 182 1 2 TRP HZ3 1 3 PRO HD3 . . 4.520 3.167 3.156 3.243 . 0 0 "[ . 1 . 2]" 1 183 1 5 CYS HB2 1 15 GLU H . . 4.770 2.859 2.695 3.141 . 0 0 "[ . 1 . 2]" 1 184 1 2 TRP HD1 1 17 CYS HB2 . . 4.550 3.580 3.454 3.664 . 0 0 "[ . 1 . 2]" 1 185 1 2 TRP HE3 1 3 PRO HD2 . . 3.930 3.924 3.918 3.970 0.040 17 0 "[ . 1 . 2]" 1 186 1 2 TRP QB 1 2 TRP HE3 . . 3.300 2.674 2.654 2.678 . 0 0 "[ . 1 . 2]" 1 187 1 5 CYS HB3 1 15 GLU H . . 4.880 3.758 3.297 4.028 . 0 0 "[ . 1 . 2]" 1 188 1 5 CYS H 1 13 CYS HB2 . . 5.060 4.297 3.948 4.715 . 0 0 "[ . 1 . 2]" 1 189 1 2 TRP HD1 1 20 GLY HA3 . . 4.890 4.386 4.036 4.527 . 0 0 "[ . 1 . 2]" 1 190 1 4 ILE MG 1 15 GLU H . . 4.870 4.367 3.959 4.740 . 0 0 "[ . 1 . 2]" 1 191 1 15 GLU H 1 16 THR MG . . 5.160 4.356 4.219 4.628 . 0 0 "[ . 1 . 2]" 1 192 1 2 TRP HE1 1 3 PRO HB2 . . 5.400 5.326 5.305 5.479 0.079 17 0 "[ . 1 . 2]" 1 193 1 2 TRP HE1 1 3 PRO HB3 . . 5.060 4.056 4.032 4.234 . 0 0 "[ . 1 . 2]" 1 194 1 2 TRP HE1 1 3 PRO HA . . 5.060 3.696 3.685 3.770 . 0 0 "[ . 1 . 2]" 1 195 1 2 TRP HE1 1 18 THR HA . . 3.630 1.947 1.936 1.955 . 0 0 "[ . 1 . 2]" 1 196 1 2 TRP HZ2 1 3 PRO HB3 . . 4.640 4.155 4.135 4.289 . 0 0 "[ . 1 . 2]" 1 197 1 2 TRP HE3 1 3 PRO HB3 . . 5.050 4.827 4.823 4.833 . 0 0 "[ . 1 . 2]" 1 198 1 2 TRP HD1 1 3 PRO HB3 . . 4.970 4.707 4.689 4.841 . 0 0 "[ . 1 . 2]" 1 199 1 2 TRP HH2 1 3 PRO HB3 . . 5.240 4.889 4.877 4.941 . 0 0 "[ . 1 . 2]" 1 200 1 2 TRP HZ3 1 3 PRO HB3 . . 5.150 5.183 5.176 5.191 0.041 14 0 "[ . 1 . 2]" 1 201 1 2 TRP HD1 1 3 PRO HB2 . . 5.450 5.412 5.395 5.534 0.084 17 0 "[ . 1 . 2]" 1 202 1 2 TRP HD1 1 18 THR MG . . 5.240 4.841 4.706 4.962 . 0 0 "[ . 1 . 2]" 1 203 1 2 TRP HH2 1 3 PRO HG3 . . 5.410 5.234 5.214 5.379 . 0 0 "[ . 1 . 2]" 1 204 1 2 TRP HE3 1 3 PRO HG3 . . 5.210 5.201 5.196 5.217 0.007 17 0 "[ . 1 . 2]" 1 205 1 1 SER H1 1 5 CYS HA . . 3.920 2.981 2.868 3.756 . 0 0 "[ . 1 . 2]" 1 206 1 7 ARG H 1 27 CYS HA . . 4.260 4.190 3.806 4.277 0.017 6 0 "[ . 1 . 2]" 1 207 1 6 LYS H 1 27 CYS HA . . 5.030 4.960 4.749 5.064 0.034 20 0 "[ . 1 . 2]" 1 208 1 6 LYS H 1 29 CYS HA . . 4.160 3.132 2.794 3.340 . 0 0 "[ . 1 . 2]" 1 209 1 1 SER H1 1 2 TRP QB . . 5.340 5.106 4.561 5.157 . 0 0 "[ . 1 . 2]" 1 210 1 5 CYS HB2 1 14 GLY H . . 5.340 4.719 4.464 5.054 . 0 0 "[ . 1 . 2]" 1 211 1 5 CYS HB2 1 16 THR H . . 5.500 4.428 4.180 4.689 . 0 0 "[ . 1 . 2]" 1 212 1 6 LYS QB 1 28 THR H . . 4.820 4.334 4.255 4.559 . 0 0 "[ . 1 . 2]" 1 213 1 24 THR MG 1 27 CYS H . . 4.700 2.343 1.979 2.713 . 0 0 "[ . 1 . 2]" 1 214 1 7 ARG QD 1 28 THR H . . 5.500 4.719 3.368 5.502 0.002 13 0 "[ . 1 . 2]" 1 215 1 22 CYS HB3 1 28 THR H . . 5.500 5.418 5.101 5.518 0.018 12 0 "[ . 1 . 2]" 1 216 1 24 THR H 1 27 CYS HB3 . . 5.500 5.481 5.286 5.531 0.031 20 0 "[ . 1 . 2]" 1 217 1 7 ARG HB3 1 8 ASN H . . 5.390 2.094 1.975 2.512 . 0 0 "[ . 1 . 2]" 1 218 1 1 SER H1 1 6 LYS QG . . 5.390 4.969 4.585 5.308 . 0 0 "[ . 1 . 2]" 1 219 1 7 ARG HB2 1 28 THR H . . 5.500 4.367 3.577 4.721 . 0 0 "[ . 1 . 2]" 1 220 1 23 SER H 1 24 THR MG . . 5.080 3.868 3.403 4.111 . 0 0 "[ . 1 . 2]" 1 221 1 15 GLU QB 1 23 SER H . . 5.500 3.686 3.180 4.206 . 0 0 "[ . 1 . 2]" 1 222 1 23 SER H 1 24 THR HB . . 5.030 4.615 3.741 4.946 . 0 0 "[ . 1 . 2]" 1 223 1 23 SER H 1 24 THR HA . . 5.200 5.038 4.469 5.223 0.023 8 0 "[ . 1 . 2]" 1 224 1 2 TRP HE1 1 20 GLY H . . 5.500 3.286 3.117 3.747 . 0 0 "[ . 1 . 2]" 1 225 1 1 SER H1 1 29 CYS H . . 5.500 4.315 3.930 4.420 . 0 0 "[ . 1 . 2]" 1 226 1 10 LEU H 1 12 VAL H . . 4.530 4.403 4.298 4.467 . 0 0 "[ . 1 . 2]" 1 227 1 13 CYS H 1 15 GLU H . . 5.280 4.530 4.175 4.807 . 0 0 "[ . 1 . 2]" 1 228 1 18 THR HB 1 20 GLY H . . 5.500 5.520 5.512 5.535 0.035 12 0 "[ . 1 . 2]" 1 229 1 20 GLY H 1 21 THR HB . . 5.500 5.509 5.413 5.527 0.027 14 0 "[ . 1 . 2]" 1 230 1 1 SER HB2 1 6 LYS H . . 5.360 4.837 4.540 5.393 0.033 17 0 "[ . 1 . 2]" 1 231 1 6 LYS H 1 13 CYS HB2 . . 5.330 4.637 4.415 4.894 . 0 0 "[ . 1 . 2]" 1 232 1 6 LYS H 1 28 THR HB . . 5.500 4.894 3.821 5.545 0.045 7 0 "[ . 1 . 2]" 1 233 1 17 CYS HB2 1 18 THR H . . 4.400 3.048 2.969 3.156 . 0 0 "[ . 1 . 2]" 1 234 1 12 VAL QG 1 28 THR H . . 5.500 5.386 5.119 5.525 0.025 6 0 "[ . 1 . 2]" 1 235 1 24 THR MG 1 28 THR H . . 5.340 5.034 4.785 5.195 . 0 0 "[ . 1 . 2]" 1 236 1 13 CYS HA 1 15 GLU H . . 5.000 4.678 4.349 5.005 0.005 18 0 "[ . 1 . 2]" 1 237 1 15 GLU H 1 16 THR HA . . 5.240 4.594 4.332 4.862 . 0 0 "[ . 1 . 2]" 1 238 1 5 CYS HA 1 15 GLU H . . 5.500 5.519 5.474 5.538 0.038 5 0 "[ . 1 . 2]" 1 239 1 5 CYS H 1 29 CYS HA . . 5.450 4.884 4.722 5.107 . 0 0 "[ . 1 . 2]" 1 240 1 5 CYS H 1 15 GLU H . . 4.890 3.722 3.461 3.952 . 0 0 "[ . 1 . 2]" 1 241 1 17 CYS HA 1 21 THR H . . 4.780 4.556 4.397 4.677 . 0 0 "[ . 1 . 2]" 1 242 1 7 ARG QD 1 27 CYS HA . . 4.840 2.812 2.068 3.638 . 0 0 "[ . 1 . 2]" 1 243 1 13 CYS HB3 1 27 CYS HA . . 5.500 5.444 5.275 5.518 0.018 4 0 "[ . 1 . 2]" 1 244 1 6 LYS QE 1 11 PRO HA . . 4.700 2.864 2.082 4.148 . 0 0 "[ . 1 . 2]" 1 245 1 5 CYS HB3 1 27 CYS HA . . 5.500 5.478 5.327 5.528 0.028 19 0 "[ . 1 . 2]" 1 246 1 22 CYS HB2 1 27 CYS HA . . 5.500 4.970 4.609 5.198 . 0 0 "[ . 1 . 2]" 1 247 1 6 LYS HA 1 7 ARG HB2 . . 4.850 4.601 4.503 4.696 . 0 0 "[ . 1 . 2]" 1 248 1 6 LYS HA 1 6 LYS HD2 . . 3.840 3.580 3.440 3.693 . 0 0 "[ . 1 . 2]" 1 249 1 6 LYS HA 1 6 LYS QG . . 3.580 2.123 2.056 2.255 . 0 0 "[ . 1 . 2]" 1 250 1 28 THR HA 1 28 THR MG . . 3.290 2.481 2.000 3.206 . 0 0 "[ . 1 . 2]" 1 251 1 13 CYS HA 1 24 THR MG . . 4.310 4.094 3.643 4.351 0.041 19 0 "[ . 1 . 2]" 1 252 1 16 THR HB 1 18 THR MG . . 4.030 3.881 3.622 4.036 0.006 20 0 "[ . 1 . 2]" 1 253 1 24 THR HA 1 24 THR MG . . 3.340 3.189 3.183 3.202 . 0 0 "[ . 1 . 2]" 1 254 1 18 THR HA 1 18 THR MG . . 3.350 2.163 2.006 2.264 . 0 0 "[ . 1 . 2]" 1 255 1 1 SER HB3 1 4 ILE HG12 . . 5.010 4.638 4.418 4.787 . 0 0 "[ . 1 . 2]" 1 256 1 18 THR HA 1 19 LEU MD1 . . 5.070 4.512 4.471 4.687 . 0 0 "[ . 1 . 2]" 1 257 1 10 LEU MD1 1 11 PRO QD . . 4.310 4.198 4.070 4.239 . 0 0 "[ . 1 . 2]" 1 258 1 6 LYS QG 1 11 PRO QD . . 4.670 3.285 3.126 3.387 . 0 0 "[ . 1 . 2]" 1 259 1 1 SER HB3 1 6 LYS HD2 . . 3.910 2.996 2.572 3.405 . 0 0 "[ . 1 . 2]" 1 260 1 1 SER HB2 1 6 LYS HD2 . . 4.090 3.690 3.393 4.087 . 0 0 "[ . 1 . 2]" 1 261 1 1 SER HB2 1 6 LYS HD3 . . 3.980 2.677 2.191 3.600 . 0 0 "[ . 1 . 2]" 1 262 1 1 SER HB3 1 6 LYS HD3 . . 3.850 2.761 2.298 3.434 . 0 0 "[ . 1 . 2]" 1 263 1 18 THR HB 1 19 LEU HG . . 4.650 4.232 4.030 4.535 . 0 0 "[ . 1 . 2]" 1 264 1 2 TRP HA 1 3 PRO HB2 . . 4.290 4.282 4.271 4.284 . 0 0 "[ . 1 . 2]" 1 265 1 3 PRO HB2 1 18 THR HA . . 5.130 5.009 4.734 5.096 . 0 0 "[ . 1 . 2]" 1 266 1 1 SER HB3 1 4 ILE HB . . 4.390 2.508 2.235 2.854 . 0 0 "[ . 1 . 2]" 1 267 1 6 LYS QB 1 9 GLY HA2 . . 5.500 2.484 2.336 2.621 . 0 0 "[ . 1 . 2]" 1 268 1 3 PRO HB2 1 16 THR HB . . 3.810 2.559 2.129 2.926 . 0 0 "[ . 1 . 2]" 1 269 1 1 SER HB3 1 6 LYS QE . . 4.360 3.633 2.600 4.362 0.002 8 0 "[ . 1 . 2]" 1 270 1 6 LYS QE 1 11 PRO QD . . 4.470 3.095 2.621 3.395 . 0 0 "[ . 1 . 2]" 1 271 1 22 CYS HB3 1 27 CYS HB3 . . 4.080 3.509 3.086 3.779 . 0 0 "[ . 1 . 2]" 1 272 1 13 CYS HB3 1 27 CYS HB3 . . 4.320 3.588 3.368 3.759 . 0 0 "[ . 1 . 2]" 1 273 1 13 CYS HB3 1 15 GLU HG2 . . 4.530 2.323 1.999 2.855 . 0 0 "[ . 1 . 2]" 1 274 1 5 CYS HB2 1 15 GLU HG3 . . 4.590 2.528 1.989 2.859 . 0 0 "[ . 1 . 2]" 1 275 1 13 CYS HB2 1 15 GLU HG2 . . 4.560 2.665 2.303 3.334 . 0 0 "[ . 1 . 2]" 1 276 1 13 CYS HB3 1 24 THR HB . . 4.620 4.568 4.071 4.648 0.028 19 0 "[ . 1 . 2]" 1 277 1 22 CYS HB3 1 27 CYS HB2 . . 3.570 2.699 2.431 3.155 . 0 0 "[ . 1 . 2]" 1 278 1 22 CYS HB3 1 23 SER QB . . 4.530 4.370 4.126 4.554 0.024 12 0 "[ . 1 . 2]" 1 279 1 5 CYS HB2 1 14 GLY HA2 . . 5.500 5.370 5.031 5.535 0.035 18 0 "[ . 1 . 2]" 1 280 1 4 ILE HA 1 16 THR HA . . 3.550 2.637 2.372 2.828 . 0 0 "[ . 1 . 2]" 1 281 1 2 TRP HA 1 3 PRO HA . . 2.630 2.147 2.114 2.152 . 0 0 "[ . 1 . 2]" 1 282 1 13 CYS HB3 1 15 GLU H . . 4.270 3.699 3.328 4.087 . 0 0 "[ . 1 . 2]" 1 283 1 25 GLN HA 1 27 CYS H . . 4.150 3.981 3.645 4.159 0.009 9 0 "[ . 1 . 2]" 1 284 1 17 CYS H 1 17 CYS HB3 . . 3.540 2.747 2.689 2.865 . 0 0 "[ . 1 . 2]" 1 285 1 3 PRO HD2 1 4 ILE H . . 4.130 2.676 2.650 2.720 . 0 0 "[ . 1 . 2]" 1 286 1 15 GLU HG2 1 16 THR H . . 5.380 4.793 4.294 5.165 . 0 0 "[ . 1 . 2]" 1 287 1 6 LYS QB 1 10 LEU H . . 4.670 2.463 2.010 2.941 . 0 0 "[ . 1 . 2]" 1 288 1 2 TRP HZ2 1 18 THR MG . . 4.310 3.917 3.720 4.091 . 0 0 "[ . 1 . 2]" 1 289 1 6 LYS HD2 1 11 PRO HA . . 4.460 4.133 4.050 4.188 . 0 0 "[ . 1 . 2]" 1 290 1 10 LEU HA 1 10 LEU HG . . 3.760 2.817 2.780 3.000 . 0 0 "[ . 1 . 2]" 1 291 1 7 ARG HB2 1 27 CYS HA . . 3.950 2.856 2.245 3.092 . 0 0 "[ . 1 . 2]" 1 292 1 19 LEU HA 1 19 LEU HG . . 4.190 3.440 3.425 3.497 . 0 0 "[ . 1 . 2]" 1 293 1 3 PRO HG2 1 4 ILE HA . . 4.980 4.070 4.058 4.217 . 0 0 "[ . 1 . 2]" 1 294 1 9 GLY HA3 1 10 LEU HG . . 4.420 3.603 3.512 3.660 . 0 0 "[ . 1 . 2]" 1 295 1 22 CYS HB3 1 24 THR HB . . 5.420 4.467 4.015 5.043 . 0 0 "[ . 1 . 2]" 1 296 1 24 THR MG 1 27 CYS HB2 . . 4.210 1.982 1.919 2.019 . 0 0 "[ . 1 . 2]" 1 297 1 6 LYS HD2 1 11 PRO QD . . 5.390 5.295 5.112 5.394 0.004 20 0 "[ . 1 . 2]" 1 298 1 22 CYS HB2 1 27 CYS HB2 . . 3.680 2.807 2.436 3.385 . 0 0 "[ . 1 . 2]" 1 299 1 5 CYS HB3 1 27 CYS HB2 . . 4.330 4.045 3.775 4.332 0.002 7 0 "[ . 1 . 2]" 1 300 1 13 CYS HB3 1 24 THR MG . . 4.050 2.999 2.768 3.393 . 0 0 "[ . 1 . 2]" 1 301 1 22 CYS HB3 1 24 THR MG . . 4.340 2.624 2.369 2.967 . 0 0 "[ . 1 . 2]" 1 302 1 7 ARG HB2 1 7 ARG QD . . 3.250 2.130 1.973 2.374 . 0 0 "[ . 1 . 2]" 1 303 1 7 ARG HB3 1 7 ARG QD . . 3.410 3.112 2.772 3.410 . 16 0 "[ . 1 . 2]" 1 304 1 5 CYS HB2 1 15 GLU QB . . 4.440 3.866 3.023 4.261 . 0 0 "[ . 1 . 2]" 1 305 1 15 GLU QB 1 22 CYS HB3 . . 5.090 4.679 4.202 5.123 0.033 12 0 "[ . 1 . 2]" 1 306 1 4 ILE HB 1 6 LYS QE . . 3.920 3.319 2.429 3.872 . 0 0 "[ . 1 . 2]" 1 307 1 6 LYS QB 1 6 LYS QE . . 4.260 3.664 3.515 3.748 . 0 0 "[ . 1 . 2]" 1 308 1 4 ILE HG13 1 6 LYS QE . . 4.110 3.805 3.385 4.114 0.004 5 0 "[ . 1 . 2]" 1 309 1 5 CYS HB3 1 27 CYS HB3 . . 3.210 3.000 2.812 3.125 . 0 0 "[ . 1 . 2]" 1 310 1 17 CYS HB2 1 19 LEU HG . . 4.390 4.365 4.029 4.426 0.036 19 0 "[ . 1 . 2]" 1 311 1 6 LYS QB 1 6 LYS HD2 . . 2.810 2.608 2.352 2.810 0.000 7 0 "[ . 1 . 2]" 1 312 1 19 LEU QB 1 19 LEU MD1 . . 2.870 2.248 2.206 2.279 . 0 0 "[ . 1 . 2]" 1 313 1 19 LEU QB 1 19 LEU MD2 . . 3.030 2.073 2.047 2.095 . 0 0 "[ . 1 . 2]" 1 314 1 6 LYS QE 1 11 PRO HB3 . . 3.950 2.874 2.410 3.896 . 0 0 "[ . 1 . 2]" 1 315 1 4 ILE MG 1 6 LYS QE . . 3.550 1.988 1.869 2.638 . 0 0 "[ . 1 . 2]" 1 316 1 5 CYS HB3 1 6 LYS QG . . 5.250 5.167 5.000 5.261 0.011 15 0 "[ . 1 . 2]" 1 317 1 6 LYS QG 1 11 PRO HB2 . . 4.860 4.812 4.618 4.869 0.009 17 0 "[ . 1 . 2]" 1 318 1 4 ILE MD 1 16 THR MG . . 3.150 1.994 1.723 2.289 . 0 0 "[ . 1 . 2]" 1 319 1 10 LEU HB3 1 12 VAL QG . . 2.920 2.936 2.900 2.963 0.043 18 0 "[ . 1 . 2]" 1 320 1 4 ILE HG13 1 4 ILE MG . . 3.290 2.224 2.196 2.231 . 0 0 "[ . 1 . 2]" 1 321 1 4 ILE MG 1 6 LYS HD2 . . 3.450 1.969 1.957 1.976 . 0 0 "[ . 1 . 2]" 1 322 1 10 LEU HB3 1 10 LEU MD2 . . 3.110 1.986 1.959 2.115 . 0 0 "[ . 1 . 2]" 1 323 1 10 LEU HB3 1 10 LEU MD1 . . 3.220 2.769 2.656 2.824 . 0 0 "[ . 1 . 2]" 1 324 1 4 ILE MG 1 16 THR MG . . 3.260 3.129 2.789 3.278 0.018 4 0 "[ . 1 . 2]" 1 325 1 10 LEU HB2 1 10 LEU MD1 . . 3.170 1.967 1.954 2.036 . 0 0 "[ . 1 . 2]" 1 326 1 6 LYS QG 1 11 PRO HB3 . . 3.950 3.901 3.684 3.963 0.013 5 0 "[ . 1 . 2]" 1 327 1 4 ILE MG 1 5 CYS HB2 . . 4.420 3.969 3.813 4.073 . 0 0 "[ . 1 . 2]" 1 328 1 7 ARG QD 1 12 VAL QG . . 4.640 3.701 2.993 4.561 . 0 0 "[ . 1 . 2]" 1 329 1 10 LEU MD2 1 11 PRO QD . . 3.370 2.653 2.529 2.761 . 0 0 "[ . 1 . 2]" 1 330 1 4 ILE HA 1 4 ILE MG . . 3.360 2.262 2.254 2.274 . 0 0 "[ . 1 . 2]" 1 331 1 4 ILE HA 1 4 ILE MD . . 3.720 2.091 1.976 2.150 . 0 0 "[ . 1 . 2]" 1 332 1 1 SER HB3 1 4 ILE MG . . 3.760 3.290 3.023 3.843 0.083 17 0 "[ . 1 . 2]" 1 333 1 19 LEU MD1 1 21 THR HB . . 3.910 3.912 3.842 3.928 0.018 14 0 "[ . 1 . 2]" 1 334 1 9 GLY HA3 1 10 LEU MD2 . . 4.750 4.704 4.244 4.761 0.011 18 0 "[ . 1 . 2]" 1 335 1 12 VAL QG 1 13 CYS HA . . 3.780 3.470 3.112 3.798 0.018 19 0 "[ . 1 . 2]" 1 336 1 19 LEU HA 1 19 LEU MD1 . . 3.620 3.535 3.519 3.561 . 0 0 "[ . 1 . 2]" 1 337 1 12 VAL HA 1 12 VAL QG . . 3.020 2.344 2.304 2.368 . 0 0 "[ . 1 . 2]" 1 338 1 6 LYS HA 1 12 VAL QG . . 4.090 3.295 3.077 3.535 . 0 0 "[ . 1 . 2]" 1 339 1 10 LEU HA 1 12 VAL QG . . 4.580 4.110 4.083 4.152 . 0 0 "[ . 1 . 2]" 1 340 1 4 ILE MG 1 11 PRO HA . . 5.190 4.012 3.486 4.396 . 0 0 "[ . 1 . 2]" 1 341 1 10 LEU HA 1 10 LEU MD1 . . 4.250 3.928 3.915 3.971 . 0 0 "[ . 1 . 2]" 1 342 1 27 CYS HA 1 28 THR MG . . 4.980 4.254 3.039 4.982 0.002 17 0 "[ . 1 . 2]" 1 343 1 16 THR HA 1 16 THR MG . . 3.440 2.196 2.036 2.328 . 0 0 "[ . 1 . 2]" 1 344 1 8 ASN H 1 12 VAL QG . . 4.620 3.076 2.873 3.177 . 0 0 "[ . 1 . 2]" 1 345 1 10 LEU H 1 12 VAL QG . . 5.140 3.475 3.449 3.509 . 0 0 "[ . 1 . 2]" 1 346 1 16 THR MG 1 17 CYS H . . 4.140 3.990 3.745 4.149 0.009 20 0 "[ . 1 . 2]" 1 347 1 4 ILE MD 1 5 CYS H . . 4.810 3.588 3.387 3.707 . 0 0 "[ . 1 . 2]" 1 348 1 2 TRP QB 1 2 TRP HD1 . . 3.270 2.551 2.550 2.560 . 0 0 "[ . 1 . 2]" 1 349 1 2 TRP H 1 29 CYS HA . . 5.230 3.406 2.751 3.502 . 0 0 "[ . 1 . 2]" 1 350 1 18 THR HA 1 20 GLY H . . 4.350 3.758 3.716 3.975 . 0 0 "[ . 1 . 2]" 1 351 1 22 CYS HA 1 24 THR H . . 4.870 4.277 3.835 4.863 . 0 0 "[ . 1 . 2]" 1 352 1 3 PRO HG3 1 4 ILE H . . 4.270 3.727 3.635 4.176 . 0 0 "[ . 1 . 2]" 1 353 1 18 THR HA 1 18 THR HB . . 2.680 2.637 2.606 2.682 0.002 17 0 "[ . 1 . 2]" 1 354 1 4 ILE HA 1 4 ILE HG12 . . 3.480 3.274 3.192 3.294 . 0 0 "[ . 1 . 2]" 1 355 1 5 CYS HB3 1 13 CYS HB2 . . 3.720 2.453 2.246 2.735 . 0 0 "[ . 1 . 2]" 1 356 1 6 LYS H 1 7 ARG HA . . 4.660 4.653 4.570 4.683 0.023 11 0 "[ . 1 . 2]" 1 357 1 5 CYS HA 1 28 THR H . . 4.870 4.757 4.466 4.895 0.025 17 0 "[ . 1 . 2]" 1 358 1 6 LYS HA 1 28 THR H . . 4.960 4.336 4.091 4.464 . 0 0 "[ . 1 . 2]" 1 359 1 2 TRP HE1 1 18 THR HB . . 5.350 4.145 4.092 4.195 . 0 0 "[ . 1 . 2]" 1 360 1 6 LYS HA 1 8 ASN H . . 5.430 4.740 4.225 4.931 . 0 0 "[ . 1 . 2]" 1 361 1 6 LYS HA 1 10 LEU H . . 5.500 3.911 3.619 4.231 . 0 0 "[ . 1 . 2]" 1 362 1 2 TRP HZ2 1 3 PRO HD3 . . 5.210 4.965 4.942 5.130 . 0 0 "[ . 1 . 2]" 1 363 1 2 TRP HE3 1 3 PRO HD3 . . 3.740 2.990 2.986 3.012 . 0 0 "[ . 1 . 2]" 1 364 1 19 LEU MD1 1 21 THR H . . 5.220 2.383 2.146 2.430 . 0 0 "[ . 1 . 2]" 1 365 1 19 LEU H 1 19 LEU MD1 . . 4.800 2.101 2.012 2.128 . 0 0 "[ . 1 . 2]" 1 366 1 17 CYS H 1 19 LEU MD1 . . 5.180 5.170 5.144 5.194 0.014 20 0 "[ . 1 . 2]" 1 367 1 2 TRP QB 1 20 GLY H . . 4.500 4.391 4.230 4.508 0.008 19 0 "[ . 1 . 2]" 1 368 1 2 TRP HE1 1 18 THR MG . . 4.630 3.436 3.309 3.551 . 0 0 "[ . 1 . 2]" 1 369 1 15 GLU HG3 1 16 THR H . . 5.380 4.307 3.253 4.887 . 0 0 "[ . 1 . 2]" 1 370 1 6 LYS HA 1 6 LYS HD3 . . 4.620 4.331 4.272 4.427 . 0 0 "[ . 1 . 2]" 1 371 1 6 LYS HA 1 7 ARG HB3 . . 4.730 4.542 4.442 4.638 . 0 0 "[ . 1 . 2]" 1 372 1 18 THR HB 1 19 LEU QB . . 5.500 4.959 4.842 5.015 . 0 0 "[ . 1 . 2]" 1 373 1 19 LEU QB 1 21 THR HB . . 5.500 5.067 4.856 5.326 . 0 0 "[ . 1 . 2]" 1 374 1 4 ILE HA 1 5 CYS HB2 . . 4.340 4.124 4.004 4.202 . 0 0 "[ . 1 . 2]" 1 375 1 13 CYS HB3 1 15 GLU QB . . 4.240 4.055 3.865 4.242 0.002 14 0 "[ . 1 . 2]" 1 376 1 5 CYS HB2 1 15 GLU HG2 . . 4.590 3.123 1.999 4.280 . 0 0 "[ . 1 . 2]" 1 377 1 13 CYS HB3 1 15 GLU HG3 . . 4.530 3.147 2.134 4.259 . 0 0 "[ . 1 . 2]" 1 378 1 13 CYS HB2 1 15 GLU HG3 . . 4.560 3.383 2.280 4.333 . 0 0 "[ . 1 . 2]" 1 379 1 13 CYS HB2 1 15 GLU QB . . 4.540 4.447 4.230 4.569 0.029 15 0 "[ . 1 . 2]" 1 380 1 13 CYS HB2 1 24 THR MG . . 4.860 4.469 4.277 4.857 . 0 0 "[ . 1 . 2]" 1 381 1 13 CYS HB2 1 27 CYS HB3 . . 4.710 4.000 3.792 4.283 . 0 0 "[ . 1 . 2]" 1 382 1 5 CYS HB3 1 15 GLU QB . . 5.060 4.597 3.818 4.842 . 0 0 "[ . 1 . 2]" 1 383 1 3 PRO HD2 1 4 ILE MD . . 5.320 4.062 3.904 4.168 . 0 0 "[ . 1 . 2]" 1 384 1 3 PRO HD3 1 4 ILE MD . . 5.170 5.079 4.990 5.204 0.034 17 0 "[ . 1 . 2]" 1 385 1 12 VAL QG 1 13 CYS HB2 . . 4.730 4.210 3.971 4.415 . 0 0 "[ . 1 . 2]" 1 386 1 8 ASN HB3 1 10 LEU MD1 . . 4.730 3.386 2.811 4.715 . 0 0 "[ . 1 . 2]" 1 387 1 8 ASN HB2 1 10 LEU MD1 . . 4.730 3.067 2.379 4.191 . 0 0 "[ . 1 . 2]" 1 388 1 4 ILE MD 1 16 THR HA . . 4.900 3.766 3.636 3.951 . 0 0 "[ . 1 . 2]" 1 389 1 18 THR H 1 19 LEU MD1 . . 5.060 2.482 2.405 2.750 . 0 0 "[ . 1 . 2]" 1 390 1 7 ARG H 1 10 LEU MD1 . . 5.500 5.457 5.269 5.518 0.018 13 0 "[ . 1 . 2]" 1 391 1 2 TRP QB 1 2 TRP HZ3 . . 5.120 4.882 4.866 4.884 . 0 0 "[ . 1 . 2]" 1 392 1 1 SER H1 1 29 CYS QB . . 4.110 3.704 3.569 3.804 . 0 0 "[ . 1 . 2]" 1 393 1 2 TRP HD1 1 20 GLY QA . . 4.300 2.859 2.596 2.992 . 0 0 "[ . 1 . 2]" 1 394 1 2 TRP HD1 1 29 CYS QB . . 4.850 3.638 3.529 3.799 . 0 0 "[ . 1 . 2]" 1 395 1 5 CYS HB2 1 15 GLU QG . . 3.930 2.334 1.892 2.818 . 0 0 "[ . 1 . 2]" 1 396 1 7 ARG H 1 7 ARG QG . . 4.080 3.945 3.916 3.997 . 0 0 "[ . 1 . 2]" 1 397 1 7 ARG HA 1 8 ASN QD . . 5.340 4.231 3.786 4.820 . 0 0 "[ . 1 . 2]" 1 398 1 7 ARG HB2 1 7 ARG QG . . 2.520 2.476 2.308 2.522 0.002 10 0 "[ . 1 . 2]" 1 399 1 7 ARG HB2 1 26 GLY QA . . 5.250 5.079 4.591 5.278 0.028 18 0 "[ . 1 . 2]" 1 400 1 7 ARG QG 1 8 ASN H . . 4.120 2.785 2.462 3.247 . 0 0 "[ . 1 . 2]" 1 401 1 7 ARG QG 1 8 ASN HA . . 3.710 3.600 3.313 3.731 0.021 7 0 "[ . 1 . 2]" 1 402 1 7 ARG QG 1 8 ASN QD . . 1.570 1.795 1.770 1.816 0.246 13 0 "[ . 1 . 2]" 1 403 1 7 ARG QG 1 27 CYS HA . . 4.590 3.629 3.335 4.076 . 0 0 "[ . 1 . 2]" 1 404 1 7 ARG QD 1 26 GLY QA . . 4.180 3.169 2.654 3.779 . 0 0 "[ . 1 . 2]" 1 405 1 8 ASN HA 1 8 ASN QB . . 2.640 2.413 2.186 2.517 . 0 0 "[ . 1 . 2]" 1 406 1 8 ASN QD 1 12 VAL QG . . 5.050 3.934 2.606 4.684 . 0 0 "[ . 1 . 2]" 1 407 1 10 LEU HA 1 11 PRO QG . . 4.830 3.995 3.991 3.998 . 0 0 "[ . 1 . 2]" 1 408 1 13 CYS HA 1 15 GLU QG . . 4.690 3.757 3.286 4.559 . 0 0 "[ . 1 . 2]" 1 409 1 13 CYS HB2 1 15 GLU QG . . 3.990 2.442 2.225 2.637 . 0 0 "[ . 1 . 2]" 1 410 1 13 CYS HB3 1 15 GLU QG . . 3.690 2.209 1.963 2.674 . 0 0 "[ . 1 . 2]" 1 411 1 14 GLY H 1 15 GLU QG . . 4.320 3.861 3.510 4.313 . 0 0 "[ . 1 . 2]" 1 412 1 15 GLU H 1 15 GLU QG . . 3.810 2.202 1.985 2.512 . 0 0 "[ . 1 . 2]" 1 413 1 15 GLU QG 1 16 THR H . . 4.620 3.995 3.161 4.451 . 0 0 "[ . 1 . 2]" 1 414 1 15 GLU QG 1 16 THR HA . . 5.040 4.413 3.603 5.053 0.013 17 0 "[ . 1 . 2]" 1 415 1 15 GLU QG 1 22 CYS HB3 . . 5.070 3.472 2.659 5.062 . 0 0 "[ . 1 . 2]" 1 416 1 15 GLU QG 1 23 SER H . . 5.080 3.587 2.841 4.751 . 0 0 "[ . 1 . 2]" 1 417 1 19 LEU MD1 1 20 GLY QA . . 4.310 3.828 3.460 3.906 . 0 0 "[ . 1 . 2]" 1 418 1 20 GLY QA 1 21 THR MG . . 4.020 3.572 3.425 3.670 . 0 0 "[ . 1 . 2]" 1 419 1 25 GLN H 1 25 GLN QB . . 3.360 2.668 2.316 3.370 0.010 20 0 "[ . 1 . 2]" 1 420 1 26 GLY QA 1 27 CYS HA . . 4.880 4.013 3.997 4.031 . 0 0 "[ . 1 . 2]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 11 _Distance_constraint_stats_list.Viol_count 160 _Distance_constraint_stats_list.Viol_total 221.660 _Distance_constraint_stats_list.Viol_max 0.131 _Distance_constraint_stats_list.Viol_rms 0.0503 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0504 _Distance_constraint_stats_list.Viol_average_violations_only 0.0693 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . 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 SER 2.451 0.131 12 0 "[ . 1 . 2]" 1 5 CYS 3.680 0.119 12 0 "[ . 1 . 2]" 1 13 CYS 2.078 0.105 12 0 "[ . 1 . 2]" 1 17 CYS 2.873 0.112 14 0 "[ . 1 . 2]" 1 22 CYS 3.680 0.119 12 0 "[ . 1 . 2]" 1 27 CYS 2.078 0.105 12 0 "[ . 1 . 2]" 1 29 CYS 5.325 0.131 12 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 SER N 1 29 CYS C . . 1.300 1.423 1.412 1.431 0.131 12 0 "[ . 1 . 2]" 2 2 1 1 SER H1 1 29 CYS C . . 1.950 1.945 1.938 1.950 . 0 0 "[ . 1 . 2]" 2 3 1 5 CYS SG 1 22 CYS SG . . 2.000 2.038 1.996 2.106 0.106 18 0 "[ . 1 . 2]" 2 4 1 5 CYS CB 1 22 CYS SG . . 3.000 3.046 2.993 3.106 0.106 16 0 "[ . 1 . 2]" 2 5 1 5 CYS SG 1 22 CYS CB . . 3.000 3.099 3.032 3.119 0.119 12 0 "[ . 1 . 2]" 2 6 1 17 CYS SG 1 29 CYS SG . . 2.000 2.004 1.992 2.083 0.083 18 0 "[ . 1 . 2]" 2 7 1 17 CYS SG 1 29 CYS CB . . 3.000 3.034 3.001 3.109 0.109 20 0 "[ . 1 . 2]" 2 8 1 17 CYS CB 1 29 CYS SG . . 3.000 3.105 3.072 3.112 0.112 14 0 "[ . 1 . 2]" 2 9 1 13 CYS SG 1 27 CYS SG . . 2.000 2.000 1.994 2.057 0.057 17 0 "[ . 1 . 2]" 2 10 1 13 CYS SG 1 27 CYS CB . . 3.000 3.041 3.002 3.105 0.105 12 0 "[ . 1 . 2]" 2 11 1 13 CYS CB 1 27 CYS SG . . 3.000 3.060 2.991 3.102 0.102 10 0 "[ . 1 . 2]" 2 stop_ save_
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