NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
593566 | 2n19 | 25552 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n19 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 393 _Distance_constraint_stats_list.Viol_count 382 _Distance_constraint_stats_list.Viol_total 436.399 _Distance_constraint_stats_list.Viol_max 0.279 _Distance_constraint_stats_list.Viol_rms 0.0158 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0028 _Distance_constraint_stats_list.Viol_average_violations_only 0.0571 _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 4 GLN 0.047 0.035 19 0 "[ . 1 . 2]" 1 5 LEU 0.076 0.076 19 0 "[ . 1 . 2]" 1 6 LEU 0.182 0.076 19 0 "[ . 1 . 2]" 1 7 LYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 8 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 9 VAL 0.035 0.035 18 0 "[ . 1 . 2]" 1 10 PHE 0.035 0.035 18 0 "[ . 1 . 2]" 1 11 VAL 0.235 0.074 8 0 "[ . 1 . 2]" 1 12 LYS 0.031 0.031 15 0 "[ . 1 . 2]" 1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 14 VAL 1.172 0.204 17 0 "[ . 1 . 2]" 1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 16 TRP 1.536 0.132 12 0 "[ . 1 . 2]" 1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 18 THR 0.387 0.090 11 0 "[ . 1 . 2]" 1 19 GLN 0.496 0.111 6 0 "[ . 1 . 2]" 1 20 LEU 0.858 0.111 6 0 "[ . 1 . 2]" 1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 22 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 23 GLY 0.324 0.050 16 0 "[ . 1 . 2]" 1 24 ALA 1.306 0.122 11 0 "[ . 1 . 2]" 1 25 VAL 0.297 0.079 1 0 "[ . 1 . 2]" 1 26 TRP 2.046 0.122 11 0 "[ . 1 . 2]" 1 27 VAL 1.518 0.204 17 0 "[ . 1 . 2]" 1 28 GLN 2.003 0.119 20 0 "[ . 1 . 2]" 1 29 PHE 0.181 0.078 20 0 "[ . 1 . 2]" 1 30 ASN 0.047 0.039 8 0 "[ . 1 . 2]" 1 31 ASP 0.004 0.004 11 0 "[ . 1 . 2]" 1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 33 SER 0.602 0.132 12 0 "[ . 1 . 2]" 1 34 GLN 0.091 0.091 19 0 "[ . 1 . 2]" 1 35 LEU 5.211 0.232 2 0 "[ . 1 . 2]" 1 36 VAL 0.382 0.072 5 0 "[ . 1 . 2]" 1 37 VAL 2.152 0.176 12 0 "[ . 1 . 2]" 1 38 GLN 0.296 0.279 12 0 "[ . 1 . 2]" 1 39 ALA 1.132 0.176 12 0 "[ . 1 . 2]" 1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 41 VAL 0.737 0.279 12 0 "[ . 1 . 2]" 1 42 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 43 SER 0.932 0.172 13 0 "[ . 1 . 2]" 1 44 ILE 1.397 0.168 12 0 "[ . 1 . 2]" 1 45 SER 1.263 0.168 5 0 "[ . 1 . 2]" 1 46 TYR 0.208 0.061 5 0 "[ . 1 . 2]" 1 47 THR 0.304 0.060 10 0 "[ . 1 . 2]" 1 48 SER 0.092 0.062 19 0 "[ . 1 . 2]" 1 51 GLY 0.116 0.040 5 0 "[ . 1 . 2]" 1 52 GLN 0.062 0.062 19 0 "[ . 1 . 2]" 1 53 THR 0.085 0.040 5 0 "[ . 1 . 2]" 1 54 THR 0.035 0.033 2 0 "[ . 1 . 2]" 1 55 ARG 0.000 0.000 . 0 "[ . 1 . 2]" 1 56 TYR 0.400 0.073 4 0 "[ . 1 . 2]" 1 57 GLY 0.391 0.099 20 0 "[ . 1 . 2]" 1 58 GLU 0.418 0.101 5 0 "[ . 1 . 2]" 1 59 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 60 GLU 0.626 0.111 1 0 "[ . 1 . 2]" 1 61 LYS 0.916 0.238 8 0 "[ . 1 . 2]" 1 62 LEU 3.869 0.238 8 0 "[ . 1 . 2]" 1 65 TYR 0.000 0.000 . 0 "[ . 1 . 2]" 1 66 ILE 0.851 0.134 1 0 "[ . 1 . 2]" 1 67 LYS 0.258 0.089 3 0 "[ . 1 . 2]" 1 68 GLN 1.615 0.154 10 0 "[ . 1 . 2]" 1 69 LYS 1.693 0.227 13 0 "[ . 1 . 2]" 1 70 LEU 2.351 0.227 13 0 "[ . 1 . 2]" 1 71 GLN 0.149 0.052 4 0 "[ . 1 . 2]" 1 72 CYS 1.119 0.232 2 0 "[ . 1 . 2]" 1 73 LEU 0.564 0.124 10 0 "[ . 1 . 2]" 1 74 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 75 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 76 ILE 0.222 0.066 3 0 "[ . 1 . 2]" 1 77 LEU 0.000 0.000 . 0 "[ . 1 . 2]" 1 78 LEU 0.222 0.066 3 0 "[ . 1 . 2]" 1 79 MET 0.000 0.000 . 0 "[ . 1 . 2]" 1 80 PHE 0.000 0.000 . 0 "[ . 1 . 2]" 1 81 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 82 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 86 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 87 PHE 0.000 0.000 . 0 "[ . 1 . 2]" 1 88 HIS 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 16 TRP HE1 1 30 ASN H . . 5.810 4.422 3.448 5.667 . 0 0 "[ . 1 . 2]" 1 2 1 16 TRP HE1 1 28 GLN H . . 6.460 5.889 4.896 6.365 . 0 0 "[ . 1 . 2]" 1 3 1 26 TRP H 1 27 VAL H . . 5.550 4.291 4.227 4.349 . 0 0 "[ . 1 . 2]" 1 4 1 27 VAL H 1 35 LEU MD1 . . 6.230 4.538 2.588 5.224 . 0 0 "[ . 1 . 2]" 1 5 1 27 VAL H 1 35 LEU MD2 . . 6.230 4.626 3.181 5.327 . 0 0 "[ . 1 . 2]" 1 6 1 9 VAL H 1 11 VAL H . . 6.500 6.232 5.929 6.419 . 0 0 "[ . 1 . 2]" 1 7 1 11 VAL H 1 15 GLY H . . 4.570 3.297 3.102 3.510 . 0 0 "[ . 1 . 2]" 1 8 1 18 THR H 1 26 TRP H . . 4.080 3.010 2.553 3.331 . 0 0 "[ . 1 . 2]" 1 9 1 36 VAL H 1 46 TYR H . . 5.320 4.814 4.642 5.057 . 0 0 "[ . 1 . 2]" 1 10 1 46 TYR H 1 47 THR H . . 5.180 4.427 4.365 4.469 . 0 0 "[ . 1 . 2]" 1 11 1 45 SER H 1 46 TYR H . . 5.390 4.275 4.207 4.325 . 0 0 "[ . 1 . 2]" 1 12 1 35 LEU MD1 1 46 TYR H . . 6.500 5.950 5.318 6.439 . 0 0 "[ . 1 . 2]" 1 13 1 35 LEU MD2 1 46 TYR H . . 6.500 5.842 4.968 6.554 0.054 7 0 "[ . 1 . 2]" 1 14 1 44 ILE MD 1 46 TYR H . . 6.500 5.083 2.819 6.561 0.061 5 0 "[ . 1 . 2]" 1 15 1 20 LEU MD1 1 26 TRP H . . 5.590 4.149 2.557 5.477 . 0 0 "[ . 1 . 2]" 1 16 1 26 TRP HE1 1 27 VAL H . . 5.840 5.137 4.881 5.412 . 0 0 "[ . 1 . 2]" 1 17 1 26 TRP HE1 1 35 LEU H . . 5.410 4.345 3.524 5.195 . 0 0 "[ . 1 . 2]" 1 18 1 11 VAL H 1 12 LYS H . . 4.750 4.320 4.244 4.405 . 0 0 "[ . 1 . 2]" 1 19 1 27 VAL H 1 37 VAL H . . 6.500 4.231 3.814 4.608 . 0 0 "[ . 1 . 2]" 1 20 1 9 VAL H 1 19 GLN H . . 6.490 4.874 4.618 5.275 . 0 0 "[ . 1 . 2]" 1 21 1 19 GLN H 1 26 TRP H . . 5.910 5.008 4.848 5.151 . 0 0 "[ . 1 . 2]" 1 22 1 18 THR H 1 19 GLN H . . 5.490 4.382 4.317 4.445 . 0 0 "[ . 1 . 2]" 1 23 1 36 VAL H 1 37 VAL H . . 6.110 4.319 4.252 4.392 . 0 0 "[ . 1 . 2]" 1 24 1 19 GLN H 1 20 LEU H . . 4.980 4.383 4.312 4.525 . 0 0 "[ . 1 . 2]" 1 25 1 25 VAL H 1 37 VAL H . . 4.280 3.315 2.971 3.616 . 0 0 "[ . 1 . 2]" 1 26 1 8 SER H 1 19 GLN H . . 6.030 5.436 4.994 6.018 . 0 0 "[ . 1 . 2]" 1 27 1 51 GLY H 1 53 THR H . . 6.500 6.260 5.820 6.540 0.040 5 0 "[ . 1 . 2]" 1 28 1 19 GLN H 1 20 LEU MD2 . . 6.500 5.015 3.763 6.611 0.111 6 0 "[ . 1 . 2]" 1 29 1 19 GLN H 1 20 LEU MD1 . . 6.500 5.007 3.842 6.544 0.044 16 0 "[ . 1 . 2]" 1 30 1 27 VAL H 1 28 GLN H . . 6.210 4.264 4.204 4.367 . 0 0 "[ . 1 . 2]" 1 31 1 17 ALA H 1 28 GLN H . . 6.410 4.873 4.736 5.009 . 0 0 "[ . 1 . 2]" 1 32 1 26 TRP H 1 28 GLN H . . 6.500 6.528 6.402 6.619 0.119 20 0 "[ . 1 . 2]" 1 33 1 28 GLN H 1 35 LEU H . . 6.060 4.649 4.466 4.813 . 0 0 "[ . 1 . 2]" 1 34 1 28 GLN H 1 35 LEU MD2 . . 6.500 5.971 4.334 6.611 0.111 1 0 "[ . 1 . 2]" 1 35 1 27 VAL MG2 1 28 GLN H . . 4.900 3.813 2.866 4.184 . 0 0 "[ . 1 . 2]" 1 36 1 27 VAL MG1 1 28 GLN H . . 4.900 3.188 2.687 4.175 . 0 0 "[ . 1 . 2]" 1 37 1 20 LEU H 1 26 TRP H . . 5.110 4.127 3.765 4.453 . 0 0 "[ . 1 . 2]" 1 38 1 18 THR H 1 20 LEU H . . 6.500 6.088 5.904 6.445 . 0 0 "[ . 1 . 2]" 1 39 1 20 LEU H 1 21 THR H . . 5.140 4.545 4.449 4.603 . 0 0 "[ . 1 . 2]" 1 40 1 20 LEU H 1 23 GLY H . . 4.870 4.415 4.287 4.650 . 0 0 "[ . 1 . 2]" 1 41 1 20 LEU H 1 22 SER H . . 6.290 4.879 4.716 5.063 . 0 0 "[ . 1 . 2]" 1 42 1 20 LEU H 1 24 ALA H . . 4.570 3.825 3.561 4.130 . 0 0 "[ . 1 . 2]" 1 43 1 20 LEU H 1 20 LEU MD1 . . 4.580 3.254 2.284 3.778 . 0 0 "[ . 1 . 2]" 1 44 1 60 GLU H 1 62 LEU H . . 6.310 6.171 5.592 6.421 0.111 1 0 "[ . 1 . 2]" 1 45 1 62 LEU H 1 62 LEU MD1 . . 4.320 3.597 2.907 4.073 . 0 0 "[ . 1 . 2]" 1 46 1 62 LEU H 1 62 LEU MD2 . . 4.320 3.168 1.817 4.312 . 0 0 "[ . 1 . 2]" 1 47 1 54 THR H 1 55 ARG H . . 4.630 4.398 4.336 4.475 . 0 0 "[ . 1 . 2]" 1 48 1 46 TYR H 1 55 ARG H . . 5.300 4.766 4.494 5.024 . 0 0 "[ . 1 . 2]" 1 49 1 37 VAL H 1 39 ALA H . . 6.500 6.508 6.375 6.676 0.176 12 0 "[ . 1 . 2]" 1 50 1 55 ARG H 1 56 TYR H . . 4.980 4.436 4.363 4.481 . 0 0 "[ . 1 . 2]" 1 51 1 39 ALA H 1 40 GLY H . . 4.590 4.542 4.522 4.553 . 0 0 "[ . 1 . 2]" 1 52 1 39 ALA H 1 41 VAL H . . 5.550 4.667 4.465 5.017 . 0 0 "[ . 1 . 2]" 1 53 1 24 ALA H 1 39 ALA H . . 5.670 4.972 4.556 5.330 . 0 0 "[ . 1 . 2]" 1 54 1 37 VAL MG1 1 39 ALA H . . 6.500 4.478 3.950 5.444 . 0 0 "[ . 1 . 2]" 1 55 1 37 VAL MG2 1 39 ALA H . . 6.500 5.865 4.216 6.582 0.082 6 0 "[ . 1 . 2]" 1 56 1 9 VAL H 1 10 PHE H . . 5.130 4.427 4.382 4.497 . 0 0 "[ . 1 . 2]" 1 57 1 10 PHE H 1 17 ALA H . . 5.650 4.715 4.611 4.824 . 0 0 "[ . 1 . 2]" 1 58 1 9 VAL MG1 1 10 PHE H . . 4.320 2.678 2.325 3.791 . 0 0 "[ . 1 . 2]" 1 59 1 36 VAL H 1 47 THR H . . 5.200 4.568 4.218 4.857 . 0 0 "[ . 1 . 2]" 1 60 1 45 SER H 1 47 THR H . . 6.500 6.467 6.331 6.560 0.060 10 0 "[ . 1 . 2]" 1 61 1 38 GLN H 1 41 VAL H . . 6.500 4.653 4.309 5.015 . 0 0 "[ . 1 . 2]" 1 62 1 37 VAL MG2 1 38 GLN H . . 5.230 3.524 2.269 4.217 . 0 0 "[ . 1 . 2]" 1 63 1 37 VAL H 1 38 GLN H . . 6.500 4.388 4.340 4.454 . 0 0 "[ . 1 . 2]" 1 64 1 38 GLN H 1 43 SER H . . 5.760 5.060 3.432 5.778 0.018 11 0 "[ . 1 . 2]" 1 65 1 38 GLN H 1 41 VAL MG2 . . 5.780 4.249 2.412 5.274 . 0 0 "[ . 1 . 2]" 1 66 1 46 TYR H 1 54 THR H . . 4.090 3.411 3.112 3.753 . 0 0 "[ . 1 . 2]" 1 67 1 53 THR H 1 54 THR H . . 5.450 4.410 4.371 4.479 . 0 0 "[ . 1 . 2]" 1 68 1 47 THR H 1 54 THR H . . 5.650 4.874 4.798 5.016 . 0 0 "[ . 1 . 2]" 1 69 1 48 SER H 1 54 THR H . . 5.490 4.328 3.947 4.802 . 0 0 "[ . 1 . 2]" 1 70 1 9 VAL H 1 17 ALA H . . 4.000 2.864 2.592 3.347 . 0 0 "[ . 1 . 2]" 1 71 1 61 LYS H 1 62 LEU H . . 4.670 4.461 4.352 4.579 . 0 0 "[ . 1 . 2]" 1 72 1 11 VAL H 1 17 ALA H . . 5.750 4.184 3.838 4.436 . 0 0 "[ . 1 . 2]" 1 73 1 75 SER H 1 76 ILE H . . 4.370 2.665 2.576 2.739 . 0 0 "[ . 1 . 2]" 1 74 1 74 SER H 1 76 ILE H . . 5.250 4.383 4.100 4.735 . 0 0 "[ . 1 . 2]" 1 75 1 76 ILE H 1 79 MET H . . 4.980 4.586 4.508 4.667 . 0 0 "[ . 1 . 2]" 1 76 1 60 GLU H 1 61 LYS H . . 4.580 4.428 3.934 4.544 . 0 0 "[ . 1 . 2]" 1 77 1 76 ILE H 1 78 LEU H . . 4.580 4.000 3.828 4.158 . 0 0 "[ . 1 . 2]" 1 78 1 9 VAL H 1 9 VAL MG2 . . 4.040 2.565 2.055 2.849 . 0 0 "[ . 1 . 2]" 1 79 1 9 VAL MG1 1 17 ALA H . . 5.650 4.521 3.813 5.147 . 0 0 "[ . 1 . 2]" 1 80 1 9 VAL MG2 1 17 ALA H . . 5.650 4.383 2.853 5.296 . 0 0 "[ . 1 . 2]" 1 81 1 76 ILE H 1 76 ILE MD . . 5.280 3.476 1.791 4.477 . 0 0 "[ . 1 . 2]" 1 82 1 61 LYS H 1 62 LEU MD1 . . 6.500 5.707 4.380 6.610 0.110 15 0 "[ . 1 . 2]" 1 83 1 61 LYS H 1 62 LEU MD2 . . 6.500 5.209 4.211 6.738 0.238 8 0 "[ . 1 . 2]" 1 84 1 54 THR H 1 56 TYR H . . 6.500 6.346 6.116 6.533 0.033 2 0 "[ . 1 . 2]" 1 85 1 5 LEU H 1 5 LEU MD1 . . 4.980 3.606 2.057 4.366 . 0 0 "[ . 1 . 2]" 1 86 1 5 LEU H 1 5 LEU MD2 . . 4.980 3.464 1.366 4.625 . 0 0 "[ . 1 . 2]" 1 87 1 56 TYR H 1 62 LEU MD2 . . 6.500 5.521 4.375 6.558 0.058 20 0 "[ . 1 . 2]" 1 88 1 27 VAL H 1 36 VAL H . . 6.500 4.896 4.757 5.015 . 0 0 "[ . 1 . 2]" 1 89 1 46 TYR H 1 56 TYR H . . 5.730 3.901 3.587 4.392 . 0 0 "[ . 1 . 2]" 1 90 1 24 ALA H 1 26 TRP H . . 6.500 6.557 6.491 6.622 0.122 11 0 "[ . 1 . 2]" 1 91 1 24 ALA H 1 25 VAL H . . 5.410 4.537 4.501 4.601 . 0 0 "[ . 1 . 2]" 1 92 1 36 VAL H 1 45 SER H . . 3.860 2.933 2.744 3.289 . 0 0 "[ . 1 . 2]" 1 93 1 23 GLY H 1 24 ALA H . . 3.530 2.361 2.295 2.426 . 0 0 "[ . 1 . 2]" 1 94 1 22 SER H 1 24 ALA H . . 4.970 3.434 3.288 3.565 . 0 0 "[ . 1 . 2]" 1 95 1 36 VAL H 1 36 VAL MG2 . . 4.660 2.687 1.994 3.851 . 0 0 "[ . 1 . 2]" 1 96 1 44 ILE MD 1 56 TYR H . . 5.730 4.076 2.777 5.565 . 0 0 "[ . 1 . 2]" 1 97 1 20 LEU MD2 1 24 ALA H . . 5.470 4.324 3.791 5.369 . 0 0 "[ . 1 . 2]" 1 98 1 6 LEU H 1 6 LEU MD2 . . 4.770 2.988 1.673 4.829 0.059 19 0 "[ . 1 . 2]" 1 99 1 36 VAL H 1 36 VAL MG1 . . 4.660 3.547 1.996 3.886 . 0 0 "[ . 1 . 2]" 1 100 1 20 LEU MD1 1 24 ALA H . . 5.470 4.516 3.725 5.373 . 0 0 "[ . 1 . 2]" 1 101 1 48 SER H 1 53 THR H . . 5.980 4.574 4.336 4.804 . 0 0 "[ . 1 . 2]" 1 102 1 48 SER H 1 51 GLY H . . 5.180 4.643 4.150 5.211 0.031 10 0 "[ . 1 . 2]" 1 103 1 48 SER H 1 52 GLN H . . 3.760 3.307 2.869 3.822 0.062 19 0 "[ . 1 . 2]" 1 104 1 16 TRP HE1 1 29 PHE H . . 5.400 4.990 4.541 5.408 0.008 4 0 "[ . 1 . 2]" 1 105 1 29 PHE H 1 35 LEU H . . 5.500 4.894 4.147 5.463 . 0 0 "[ . 1 . 2]" 1 106 1 28 GLN H 1 29 PHE H . . 4.850 4.513 4.481 4.559 . 0 0 "[ . 1 . 2]" 1 107 1 7 LYS H 1 8 SER H . . 4.830 2.712 1.796 4.207 . 0 0 "[ . 1 . 2]" 1 108 1 29 PHE H 1 33 SER H . . 5.060 3.445 3.200 3.851 . 0 0 "[ . 1 . 2]" 1 109 1 66 ILE H 1 70 LEU H . . 6.010 5.920 5.726 6.017 0.007 2 0 "[ . 1 . 2]" 1 110 1 65 TYR H 1 66 ILE H . . 4.130 2.683 2.576 2.796 . 0 0 "[ . 1 . 2]" 1 111 1 80 PHE H 1 82 ASN H . . 5.390 4.271 3.991 4.616 . 0 0 "[ . 1 . 2]" 1 112 1 66 ILE H 1 67 LYS H . . 3.420 2.573 2.479 2.670 . 0 0 "[ . 1 . 2]" 1 113 1 29 PHE H 1 31 ASP H . . 5.140 4.609 4.282 4.916 . 0 0 "[ . 1 . 2]" 1 114 1 29 PHE H 1 32 GLY H . . 5.400 4.006 3.605 4.428 . 0 0 "[ . 1 . 2]" 1 115 1 62 LEU MD1 1 66 ILE H . . 6.210 5.371 4.194 6.251 0.041 16 0 "[ . 1 . 2]" 1 116 1 62 LEU MD2 1 66 ILE H . . 6.210 5.694 4.883 6.344 0.134 1 0 "[ . 1 . 2]" 1 117 1 66 ILE H 1 66 ILE MD . . 5.810 2.834 1.583 3.927 . 0 0 "[ . 1 . 2]" 1 118 1 16 TRP H 1 16 TRP HE1 . . 5.620 4.442 4.091 4.631 . 0 0 "[ . 1 . 2]" 1 119 1 44 ILE H 1 46 TYR H . . 6.500 6.232 5.976 6.419 . 0 0 "[ . 1 . 2]" 1 120 1 16 TRP H 1 17 ALA H . . 5.640 4.386 4.356 4.417 . 0 0 "[ . 1 . 2]" 1 121 1 44 ILE H 1 57 GLY H . . 5.440 5.002 4.724 5.148 . 0 0 "[ . 1 . 2]" 1 122 1 44 ILE H 1 56 TYR H . . 4.100 3.354 3.091 3.716 . 0 0 "[ . 1 . 2]" 1 123 1 16 TRP H 1 29 PHE H . . 5.540 4.806 4.627 4.969 . 0 0 "[ . 1 . 2]" 1 124 1 16 TRP H 1 30 ASN H . . 6.130 5.213 4.788 5.565 . 0 0 "[ . 1 . 2]" 1 125 1 16 TRP H 1 28 GLN H . . 3.970 2.946 2.662 3.349 . 0 0 "[ . 1 . 2]" 1 126 1 44 ILE H 1 58 GLU H . . 5.890 5.570 4.792 5.935 0.045 7 0 "[ . 1 . 2]" 1 127 1 86 ASN H 1 87 PHE H . . 4.750 2.535 2.228 2.866 . 0 0 "[ . 1 . 2]" 1 128 1 14 VAL H 1 16 TRP H . . 6.500 6.273 6.174 6.396 . 0 0 "[ . 1 . 2]" 1 129 1 15 GLY H 1 16 TRP H . . 5.380 4.420 4.401 4.445 . 0 0 "[ . 1 . 2]" 1 130 1 65 TYR H 1 67 LYS H . . 4.700 4.319 4.090 4.630 . 0 0 "[ . 1 . 2]" 1 131 1 87 PHE H 1 88 HIS H . . 4.610 3.482 2.238 4.602 . 0 0 "[ . 1 . 2]" 1 132 1 37 VAL MG1 1 44 ILE H . . 6.500 5.749 5.036 6.668 0.168 12 0 "[ . 1 . 2]" 1 133 1 37 VAL MG2 1 44 ILE H . . 6.500 4.963 4.120 5.790 . 0 0 "[ . 1 . 2]" 1 134 1 44 ILE H 1 44 ILE MD . . 5.190 3.043 1.577 4.004 . 0 0 "[ . 1 . 2]" 1 135 1 16 TRP H 1 27 VAL MG2 . . 5.850 4.685 2.756 5.661 . 0 0 "[ . 1 . 2]" 1 136 1 44 ILE H 1 62 LEU MD2 . . 6.120 5.144 3.481 6.172 0.052 1 0 "[ . 1 . 2]" 1 137 1 66 ILE MD 1 67 LYS H . . 6.500 4.362 3.565 4.836 . 0 0 "[ . 1 . 2]" 1 138 1 16 TRP H 1 27 VAL MG1 . . 5.850 3.743 2.861 5.835 . 0 0 "[ . 1 . 2]" 1 139 1 73 LEU H 1 73 LEU MD1 . . 5.010 3.313 2.167 4.050 . 0 0 "[ . 1 . 2]" 1 140 1 73 LEU H 1 73 LEU MD2 . . 5.010 3.055 1.999 4.249 . 0 0 "[ . 1 . 2]" 1 141 1 27 VAL H 1 35 LEU H . . 4.010 3.172 2.726 3.534 . 0 0 "[ . 1 . 2]" 1 142 1 59 ASN H 1 60 GLU H . . 3.350 2.464 2.302 2.737 . 0 0 "[ . 1 . 2]" 1 143 1 35 LEU H 1 47 THR H . . 6.160 4.648 4.518 4.767 . 0 0 "[ . 1 . 2]" 1 144 1 14 VAL H 1 30 ASN H . . 6.500 6.109 5.725 6.539 0.039 8 0 "[ . 1 . 2]" 1 145 1 13 ASN H 1 14 VAL H . . 4.070 2.617 2.559 2.682 . 0 0 "[ . 1 . 2]" 1 146 1 11 VAL H 1 14 VAL H . . 5.030 4.247 4.044 4.485 . 0 0 "[ . 1 . 2]" 1 147 1 30 ASN H 1 33 SER H . . 6.500 5.355 5.035 5.592 . 0 0 "[ . 1 . 2]" 1 148 1 14 VAL H 1 15 GLY H . . 3.810 1.956 1.908 1.996 . 0 0 "[ . 1 . 2]" 1 149 1 35 LEU H 1 36 VAL MG2 . . 6.270 4.589 4.064 6.147 . 0 0 "[ . 1 . 2]" 1 150 1 14 VAL H 1 14 VAL MG2 . . 4.370 3.251 2.453 3.877 . 0 0 "[ . 1 . 2]" 1 151 1 14 VAL MG1 1 30 ASN H . . 6.500 4.238 3.184 5.199 . 0 0 "[ . 1 . 2]" 1 152 1 35 LEU H 1 36 VAL MG1 . . 6.270 5.868 4.247 6.163 . 0 0 "[ . 1 . 2]" 1 153 1 27 VAL MG2 1 35 LEU H . . 5.160 4.620 4.150 5.160 0.000 4 0 "[ . 1 . 2]" 1 154 1 60 GLU H 1 62 LEU MD1 . . 6.500 5.604 4.625 6.251 . 0 0 "[ . 1 . 2]" 1 155 1 60 GLU H 1 62 LEU MD2 . . 6.500 5.178 4.139 6.180 . 0 0 "[ . 1 . 2]" 1 156 1 27 VAL MG1 1 35 LEU H . . 5.160 3.928 2.766 4.626 . 0 0 "[ . 1 . 2]" 1 157 1 57 GLY H 1 58 GLU H . . 4.570 4.456 4.231 4.560 . 0 0 "[ . 1 . 2]" 1 158 1 58 GLU H 1 59 ASN H . . 3.920 2.622 2.503 2.748 . 0 0 "[ . 1 . 2]" 1 159 1 68 GLN H 1 69 LYS H . . 3.660 2.728 2.655 2.803 . 0 0 "[ . 1 . 2]" 1 160 1 4 GLN H 1 5 LEU H . . 4.680 3.857 2.266 4.582 . 0 0 "[ . 1 . 2]" 1 161 1 69 LYS H 1 70 LEU H . . 3.580 2.589 2.439 2.747 . 0 0 "[ . 1 . 2]" 1 162 1 69 LYS H 1 71 GLN H . . 4.390 4.005 3.864 4.226 . 0 0 "[ . 1 . 2]" 1 163 1 67 LYS H 1 69 LYS H . . 4.650 4.179 4.036 4.365 . 0 0 "[ . 1 . 2]" 1 164 1 58 GLU H 1 60 GLU H . . 4.640 4.175 3.828 4.599 . 0 0 "[ . 1 . 2]" 1 165 1 43 SER H 1 58 GLU H . . 6.210 5.109 4.048 5.711 . 0 0 "[ . 1 . 2]" 1 166 1 66 ILE H 1 69 LYS H . . 5.260 4.654 4.539 4.764 . 0 0 "[ . 1 . 2]" 1 167 1 9 VAL H 1 18 THR H . . 6.310 4.849 4.706 5.047 . 0 0 "[ . 1 . 2]" 1 168 1 17 ALA H 1 18 THR H . . 5.860 4.356 4.319 4.427 . 0 0 "[ . 1 . 2]" 1 169 1 25 VAL H 1 26 TRP H . . 4.460 4.319 4.254 4.367 . 0 0 "[ . 1 . 2]" 1 170 1 18 THR H 1 28 GLN H . . 6.500 4.610 4.360 4.788 . 0 0 "[ . 1 . 2]" 1 171 1 16 TRP H 1 18 THR H . . 6.500 6.499 6.384 6.590 0.090 11 0 "[ . 1 . 2]" 1 172 1 68 GLN H 1 71 GLN H . . 5.300 4.696 4.493 5.019 . 0 0 "[ . 1 . 2]" 1 173 1 71 GLN H 1 73 LEU H . . 4.850 4.111 3.912 4.325 . 0 0 "[ . 1 . 2]" 1 174 1 71 GLN H 1 72 CYS H . . 3.790 2.619 2.541 2.718 . 0 0 "[ . 1 . 2]" 1 175 1 25 VAL H 1 37 VAL MG1 . . 5.010 3.818 2.638 4.595 . 0 0 "[ . 1 . 2]" 1 176 1 25 VAL H 1 37 VAL MG2 . . 5.010 4.699 4.055 5.050 0.040 10 0 "[ . 1 . 2]" 1 177 1 18 THR H 1 27 VAL MG1 . . 6.320 5.063 4.623 5.445 . 0 0 "[ . 1 . 2]" 1 178 1 8 SER H 1 9 VAL H . . 5.550 4.495 4.465 4.562 . 0 0 "[ . 1 . 2]" 1 179 1 77 LEU H 1 79 MET H . . 4.630 4.041 3.949 4.139 . 0 0 "[ . 1 . 2]" 1 180 1 78 LEU H 1 79 MET H . . 3.570 2.640 2.606 2.686 . 0 0 "[ . 1 . 2]" 1 181 1 35 LEU MD1 1 45 SER H . . 6.370 5.818 4.698 6.463 0.093 1 0 "[ . 1 . 2]" 1 182 1 36 VAL MG1 1 45 SER H . . 5.500 4.069 2.526 5.136 . 0 0 "[ . 1 . 2]" 1 183 1 77 LEU H 1 78 LEU H . . 3.810 2.669 2.593 2.713 . 0 0 "[ . 1 . 2]" 1 184 1 78 LEU H 1 81 SER H . . 5.550 4.952 4.773 5.169 . 0 0 "[ . 1 . 2]" 1 185 1 76 ILE H 1 77 LEU H . . 3.670 2.557 2.518 2.629 . 0 0 "[ . 1 . 2]" 1 186 1 78 LEU H 1 78 LEU MD1 . . 4.740 3.612 2.292 4.212 . 0 0 "[ . 1 . 2]" 1 187 1 78 LEU H 1 78 LEU MD2 . . 4.740 3.646 2.342 4.293 . 0 0 "[ . 1 . 2]" 1 188 1 77 LEU H 1 77 LEU MD1 . . 4.690 4.090 3.658 4.278 . 0 0 "[ . 1 . 2]" 1 189 1 77 LEU H 1 77 LEU MD2 . . 4.690 4.156 3.191 4.293 . 0 0 "[ . 1 . 2]" 1 190 1 76 ILE MD 1 77 LEU H . . 5.800 4.424 2.615 4.748 . 0 0 "[ . 1 . 2]" 1 191 1 16 TRP HE1 1 33 SER H . . 6.500 6.451 6.132 6.632 0.132 12 0 "[ . 1 . 2]" 1 192 1 32 GLY H 1 33 SER H . . 4.010 2.446 2.353 2.551 . 0 0 "[ . 1 . 2]" 1 193 1 70 LEU H 1 71 GLN H . . 3.750 2.657 2.581 2.804 . 0 0 "[ . 1 . 2]" 1 194 1 70 LEU H 1 72 CYS H . . 4.760 4.131 3.978 4.332 . 0 0 "[ . 1 . 2]" 1 195 1 70 LEU H 1 70 LEU MD2 . . 5.310 3.539 2.380 4.198 . 0 0 "[ . 1 . 2]" 1 196 1 62 LEU MD1 1 70 LEU H . . 6.500 5.730 4.548 6.489 . 0 0 "[ . 1 . 2]" 1 197 1 62 LEU MD2 1 70 LEU H . . 6.500 5.992 4.621 6.525 0.025 12 0 "[ . 1 . 2]" 1 198 1 77 LEU H 1 80 PHE H . . 6.140 4.733 4.582 4.875 . 0 0 "[ . 1 . 2]" 1 199 1 78 LEU H 1 80 PHE H . . 4.820 3.952 3.829 4.079 . 0 0 "[ . 1 . 2]" 1 200 1 77 LEU MD1 1 80 PHE H . . 6.500 4.992 4.212 6.354 . 0 0 "[ . 1 . 2]" 1 201 1 77 LEU MD2 1 80 PHE H . . 6.500 5.467 4.047 6.351 . 0 0 "[ . 1 . 2]" 1 202 1 67 LYS H 1 68 GLN H . . 3.810 2.618 2.555 2.726 . 0 0 "[ . 1 . 2]" 1 203 1 66 ILE H 1 68 GLN H . . 4.270 3.898 3.742 4.044 . 0 0 "[ . 1 . 2]" 1 204 1 12 LYS H 1 13 ASN H . . 4.830 2.771 2.675 2.874 . 0 0 "[ . 1 . 2]" 1 205 1 65 TYR H 1 68 GLN H . . 5.010 4.685 4.528 4.873 . 0 0 "[ . 1 . 2]" 1 206 1 62 LEU MD1 1 68 GLN H . . 6.500 6.144 5.491 6.563 0.063 8 0 "[ . 1 . 2]" 1 207 1 62 LEU MD2 1 68 GLN H . . 6.500 6.381 5.515 6.654 0.154 10 0 "[ . 1 . 2]" 1 208 1 69 LYS H 1 72 CYS H . . 5.860 4.952 4.616 5.298 . 0 0 "[ . 1 . 2]" 1 209 1 11 VAL MG2 1 72 CYS H . . 6.500 5.770 4.770 6.574 0.074 8 0 "[ . 1 . 2]" 1 210 1 16 TRP HE1 1 31 ASP H . . 6.420 5.512 4.910 6.424 0.004 11 0 "[ . 1 . 2]" 1 211 1 30 ASN H 1 31 ASP H . . 4.300 2.657 2.514 2.807 . 0 0 "[ . 1 . 2]" 1 212 1 74 SER H 1 75 SER H . . 4.960 2.735 2.683 2.823 . 0 0 "[ . 1 . 2]" 1 213 1 73 LEU H 1 74 SER H . . 3.990 2.544 2.454 2.622 . 0 0 "[ . 1 . 2]" 1 214 1 72 CYS H 1 74 SER H . . 4.800 4.145 3.910 4.325 . 0 0 "[ . 1 . 2]" 1 215 1 31 ASP H 1 33 SER H . . 4.710 3.542 3.198 3.806 . 0 0 "[ . 1 . 2]" 1 216 1 34 GLN H 1 35 LEU H . . 5.400 4.448 4.417 4.479 . 0 0 "[ . 1 . 2]" 1 217 1 43 SER H 1 44 ILE H . . 4.640 4.357 3.938 4.560 . 0 0 "[ . 1 . 2]" 1 218 1 33 SER H 1 34 GLN H . . 5.490 4.601 4.555 4.651 . 0 0 "[ . 1 . 2]" 1 219 1 42 SER H 1 43 SER H . . 4.560 2.401 2.270 2.620 . 0 0 "[ . 1 . 2]" 1 220 1 81 SER H 1 82 ASN H . . 4.020 2.528 2.298 2.874 . 0 0 "[ . 1 . 2]" 1 221 1 80 PHE H 1 81 SER H . . 3.680 2.410 2.290 2.537 . 0 0 "[ . 1 . 2]" 1 222 1 41 VAL MG1 1 43 SER H . . 4.880 2.582 1.404 4.397 . 0 0 "[ . 1 . 2]" 1 223 1 41 VAL MG2 1 43 SER H . . 4.880 3.725 1.455 5.052 0.172 13 0 "[ . 1 . 2]" 1 224 1 56 TYR H 1 57 GLY H . . 5.040 4.408 4.338 4.484 . 0 0 "[ . 1 . 2]" 1 225 1 57 GLY H 1 59 ASN H . . 5.300 4.393 4.153 4.999 . 0 0 "[ . 1 . 2]" 1 226 1 57 GLY H 1 60 GLU H . . 4.680 3.761 2.839 4.429 . 0 0 "[ . 1 . 2]" 1 227 1 44 ILE MD 1 57 GLY H . . 6.500 5.778 4.279 6.599 0.099 20 0 "[ . 1 . 2]" 1 228 1 57 GLY H 1 62 LEU MD1 . . 6.500 5.320 4.229 6.535 0.035 2 0 "[ . 1 . 2]" 1 229 1 57 GLY H 1 62 LEU MD2 . . 6.500 4.892 3.035 6.515 0.015 8 0 "[ . 1 . 2]" 1 230 1 40 GLY H 1 41 VAL H . . 4.410 2.465 2.236 2.569 . 0 0 "[ . 1 . 2]" 1 231 1 40 GLY H 1 41 VAL MG1 . . 6.350 5.344 4.211 6.015 . 0 0 "[ . 1 . 2]" 1 232 1 40 GLY H 1 41 VAL MG2 . . 6.350 4.389 2.944 5.928 . 0 0 "[ . 1 . 2]" 1 233 1 21 THR H 1 23 GLY H . . 6.060 4.204 4.109 4.278 . 0 0 "[ . 1 . 2]" 1 234 1 22 SER H 1 23 GLY H . . 4.450 2.526 2.457 2.605 . 0 0 "[ . 1 . 2]" 1 235 1 16 TRP HE1 1 32 GLY H . . 5.380 4.698 4.140 5.363 . 0 0 "[ . 1 . 2]" 1 236 1 30 ASN H 1 32 GLY H . . 5.860 4.197 4.059 4.320 . 0 0 "[ . 1 . 2]" 1 237 1 51 GLY H 1 52 GLN H . . 3.480 2.338 1.876 2.923 . 0 0 "[ . 1 . 2]" 1 238 1 15 GLY H 1 30 ASN H . . 6.500 5.186 4.818 5.641 . 0 0 "[ . 1 . 2]" 1 239 1 13 ASN H 1 15 GLY H . . 5.530 3.664 3.525 3.773 . 0 0 "[ . 1 . 2]" 1 240 1 52 GLN H 1 53 THR H . . 6.500 4.216 3.703 4.636 . 0 0 "[ . 1 . 2]" 1 241 1 9 VAL H 1 9 VAL MG1 . . 4.040 3.684 2.808 3.914 . 0 0 "[ . 1 . 2]" 1 242 1 20 LEU MD2 1 26 TRP H . . 5.590 3.802 2.545 5.216 . 0 0 "[ . 1 . 2]" 1 243 1 25 VAL MG1 1 26 TRP H . . 5.380 2.924 2.737 4.120 . 0 0 "[ . 1 . 2]" 1 244 1 37 VAL H 1 37 VAL MG1 . . 4.580 3.280 2.053 3.897 . 0 0 "[ . 1 . 2]" 1 245 1 25 VAL MG2 1 26 TRP H . . 5.380 3.988 2.750 4.156 . 0 0 "[ . 1 . 2]" 1 246 1 18 THR H 1 27 VAL MG2 . . 6.320 4.126 3.495 5.088 . 0 0 "[ . 1 . 2]" 1 247 1 37 VAL H 1 37 VAL MG2 . . 4.580 3.060 2.457 3.934 . 0 0 "[ . 1 . 2]" 1 248 1 35 LEU MD1 1 36 VAL H . . 5.020 4.657 3.696 5.075 0.055 13 0 "[ . 1 . 2]" 1 249 1 35 LEU MD2 1 36 VAL H . . 5.020 4.589 2.817 5.057 0.037 15 0 "[ . 1 . 2]" 1 250 1 56 TYR H 1 62 LEU MD1 . . 6.500 5.717 4.639 6.573 0.073 4 0 "[ . 1 . 2]" 1 251 1 44 ILE H 1 70 LEU MD1 . . 6.390 5.291 3.828 6.147 . 0 0 "[ . 1 . 2]" 1 252 1 44 ILE H 1 62 LEU MD1 . . 6.120 5.344 4.548 6.116 . 0 0 "[ . 1 . 2]" 1 253 1 44 ILE H 1 70 LEU MD2 . . 6.390 5.350 3.854 6.289 . 0 0 "[ . 1 . 2]" 1 254 1 20 LEU H 1 20 LEU MD2 . . 4.580 3.099 2.060 4.236 . 0 0 "[ . 1 . 2]" 1 255 1 14 VAL MG2 1 30 ASN H . . 6.500 4.395 3.186 5.792 . 0 0 "[ . 1 . 2]" 1 256 1 38 GLN H 1 41 VAL MG1 . . 5.780 4.223 2.528 6.059 0.279 12 0 "[ . 1 . 2]" 1 257 1 37 VAL MG1 1 38 GLN H . . 5.230 3.056 2.521 4.004 . 0 0 "[ . 1 . 2]" 1 258 1 36 VAL MG2 1 45 SER H . . 5.500 4.345 2.985 4.830 . 0 0 "[ . 1 . 2]" 1 259 1 28 GLN H 1 35 LEU MD1 . . 6.500 5.671 4.724 6.611 0.111 16 0 "[ . 1 . 2]" 1 260 1 35 LEU MD2 1 45 SER H . . 6.370 5.473 3.699 6.538 0.168 5 0 "[ . 1 . 2]" 1 261 1 9 VAL MG2 1 10 PHE H . . 4.320 3.953 3.575 4.139 . 0 0 "[ . 1 . 2]" 1 262 1 20 LEU MD2 1 23 GLY H . . 5.610 5.363 5.126 5.660 0.050 16 0 "[ . 1 . 2]" 1 263 1 20 LEU MD1 1 23 GLY H . . 5.610 5.401 5.106 5.625 0.015 19 0 "[ . 1 . 2]" 1 264 1 6 LEU H 1 6 LEU MD1 . . 4.770 3.406 1.968 4.371 . 0 0 "[ . 1 . 2]" 1 265 1 14 VAL H 1 14 VAL MG1 . . 4.370 2.880 2.062 3.854 . 0 0 "[ . 1 . 2]" 1 266 1 70 LEU H 1 70 LEU MD1 . . 5.310 3.745 2.446 4.110 . 0 0 "[ . 1 . 2]" 1 267 1 62 LEU MD1 1 67 LYS H . . 5.850 4.273 3.349 4.729 . 0 0 "[ . 1 . 2]" 1 268 1 62 LEU MD2 1 67 LYS H . . 5.850 4.536 3.838 4.816 . 0 0 "[ . 1 . 2]" 1 269 1 76 ILE H 1 77 LEU MD1 . . 6.500 6.105 5.219 6.264 . 0 0 "[ . 1 . 2]" 1 270 1 11 VAL MG1 1 72 CYS H . . 6.500 5.723 4.173 6.545 0.045 4 0 "[ . 1 . 2]" 1 271 1 76 ILE H 1 77 LEU MD2 . . 6.500 6.044 4.722 6.308 . 0 0 "[ . 1 . 2]" 1 272 1 37 VAL MG1 1 43 SER H . . 6.500 5.421 4.343 6.644 0.144 11 0 "[ . 1 . 2]" 1 273 1 37 VAL MG2 1 43 SER H . . 6.500 5.475 3.447 6.599 0.099 1 0 "[ . 1 . 2]" 1 274 1 4 GLN H 1 6 LEU QD . . 5.860 4.773 1.910 5.895 0.035 19 0 "[ . 1 . 2]" 1 275 1 5 LEU H 1 5 LEU QD . . 4.300 2.882 1.366 3.819 . 0 0 "[ . 1 . 2]" 1 276 1 5 LEU H 1 6 LEU QD . . 5.270 3.741 2.743 5.346 0.076 19 0 "[ . 1 . 2]" 1 277 1 5 LEU QD 1 6 LEU H . . 5.090 3.493 2.011 4.366 . 0 0 "[ . 1 . 2]" 1 278 1 6 LEU QD 1 7 LYS H . . 4.810 3.575 2.237 4.370 . 0 0 "[ . 1 . 2]" 1 279 1 9 VAL H 1 9 VAL QG . . 3.450 2.518 2.007 2.778 . 0 0 "[ . 1 . 2]" 1 280 1 9 VAL H 1 11 VAL QG . . 6.270 5.382 4.502 6.244 . 0 0 "[ . 1 . 2]" 1 281 1 9 VAL QG 1 10 PHE H . . 3.350 2.575 2.311 3.385 0.035 18 0 "[ . 1 . 2]" 1 282 1 9 VAL QG 1 11 VAL H . . 5.030 4.291 3.818 4.567 . 0 0 "[ . 1 . 2]" 1 283 1 9 VAL QG 1 17 ALA H . . 4.840 3.833 2.835 4.365 . 0 0 "[ . 1 . 2]" 1 284 1 9 VAL QG 1 18 THR H . . 6.400 5.589 4.695 6.242 . 0 0 "[ . 1 . 2]" 1 285 1 9 VAL QG 1 19 GLN H . . 6.100 4.654 3.964 5.401 . 0 0 "[ . 1 . 2]" 1 286 1 11 VAL H 1 11 VAL QG . . 3.930 2.171 1.862 2.606 . 0 0 "[ . 1 . 2]" 1 287 1 11 VAL QG 1 12 LYS H . . 4.290 3.022 2.688 3.566 . 0 0 "[ . 1 . 2]" 1 288 1 11 VAL QG 1 13 ASN H . . 5.800 3.937 3.702 4.153 . 0 0 "[ . 1 . 2]" 1 289 1 11 VAL QG 1 14 VAL H . . 4.660 3.734 3.364 4.258 . 0 0 "[ . 1 . 2]" 1 290 1 11 VAL QG 1 15 GLY H . . 5.330 3.017 2.414 3.988 . 0 0 "[ . 1 . 2]" 1 291 1 11 VAL QG 1 17 ALA H . . 4.910 3.831 3.273 4.402 . 0 0 "[ . 1 . 2]" 1 292 1 12 LYS H 1 14 VAL QG . . 5.180 4.678 4.329 5.211 0.031 15 0 "[ . 1 . 2]" 1 293 1 13 ASN H 1 14 VAL QG . . 5.570 4.025 3.864 4.257 . 0 0 "[ . 1 . 2]" 1 294 1 14 VAL H 1 14 VAL QG . . 3.730 2.263 2.054 2.549 . 0 0 "[ . 1 . 2]" 1 295 1 14 VAL H 1 27 VAL QG . . 6.400 6.375 5.832 6.604 0.204 17 0 "[ . 1 . 2]" 1 296 1 14 VAL QG 1 15 GLY H . . 4.860 2.792 2.286 3.414 . 0 0 "[ . 1 . 2]" 1 297 1 14 VAL QG 1 16 TRP H . . 6.040 5.385 5.070 5.789 . 0 0 "[ . 1 . 2]" 1 298 1 14 VAL QG 1 29 PHE H . . 6.400 6.168 5.864 6.478 0.078 20 0 "[ . 1 . 2]" 1 299 1 14 VAL QG 1 30 ASN H . . 5.710 3.420 3.127 3.796 . 0 0 "[ . 1 . 2]" 1 300 1 16 TRP H 1 27 VAL QG . . 4.330 3.122 2.745 3.569 . 0 0 "[ . 1 . 2]" 1 301 1 16 TRP HE1 1 27 VAL QG . . 6.400 6.368 6.086 6.512 0.112 4 0 "[ . 1 . 2]" 1 302 1 17 ALA H 1 27 VAL QG . . 6.190 4.052 3.749 4.527 . 0 0 "[ . 1 . 2]" 1 303 1 18 THR H 1 25 VAL QG . . 4.250 3.546 2.933 3.955 . 0 0 "[ . 1 . 2]" 1 304 1 18 THR H 1 27 VAL QG . . 5.350 3.935 3.408 4.652 . 0 0 "[ . 1 . 2]" 1 305 1 19 GLN H 1 20 LEU QD . . 5.160 4.096 3.616 4.782 . 0 0 "[ . 1 . 2]" 1 306 1 20 LEU H 1 20 LEU QD . . 3.910 2.486 2.044 3.236 . 0 0 "[ . 1 . 2]" 1 307 1 20 LEU H 1 25 VAL QG . . 5.140 3.907 3.580 4.308 . 0 0 "[ . 1 . 2]" 1 308 1 20 LEU QD 1 21 THR H . . 6.350 3.513 3.008 4.228 . 0 0 "[ . 1 . 2]" 1 309 1 20 LEU QD 1 23 GLY H . . 4.840 4.781 4.636 4.890 0.050 9 0 "[ . 1 . 2]" 1 310 1 20 LEU QD 1 24 ALA H . . 4.690 3.773 3.463 4.181 . 0 0 "[ . 1 . 2]" 1 311 1 20 LEU QD 1 26 TRP H . . 4.100 3.016 2.536 4.138 0.038 15 0 "[ . 1 . 2]" 1 312 1 24 ALA H 1 25 VAL QG . . 5.190 4.721 4.457 5.269 0.079 1 0 "[ . 1 . 2]" 1 313 1 25 VAL H 1 25 VAL QG . . 3.780 2.466 2.040 2.608 . 0 0 "[ . 1 . 2]" 1 314 1 25 VAL H 1 36 VAL QG . . 4.200 3.907 3.491 4.262 0.062 17 0 "[ . 1 . 2]" 1 315 1 25 VAL H 1 37 VAL QG . . 4.390 3.626 2.606 4.261 . 0 0 "[ . 1 . 2]" 1 316 1 25 VAL QG 1 26 TRP H . . 4.040 2.746 2.699 2.796 . 0 0 "[ . 1 . 2]" 1 317 1 25 VAL QG 1 27 VAL H . . 6.110 3.846 3.590 4.077 . 0 0 "[ . 1 . 2]" 1 318 1 25 VAL QG 1 27 VAL QG . . 4.960 2.406 1.937 3.287 . 0 0 "[ . 1 . 2]" 1 319 1 25 VAL QG 1 37 VAL H . . 5.780 3.816 2.740 4.193 . 0 0 "[ . 1 . 2]" 1 320 1 26 TRP HE1 1 35 LEU QD . . 6.400 5.969 5.264 6.488 0.088 2 0 "[ . 1 . 2]" 1 321 1 26 TRP HE1 1 36 VAL QG . . 4.610 3.883 1.773 4.628 0.018 3 0 "[ . 1 . 2]" 1 322 1 27 VAL H 1 27 VAL QG . . 3.900 2.425 2.028 2.624 . 0 0 "[ . 1 . 2]" 1 323 1 27 VAL H 1 35 LEU QD . . 5.330 3.963 2.578 4.591 . 0 0 "[ . 1 . 2]" 1 324 1 27 VAL H 1 36 VAL QG . . 5.240 4.090 3.632 4.645 . 0 0 "[ . 1 . 2]" 1 325 1 27 VAL H 1 73 LEU QD . . 5.640 4.692 4.281 5.402 . 0 0 "[ . 1 . 2]" 1 326 1 27 VAL QG 1 28 GLN H . . 3.760 2.819 2.651 2.885 . 0 0 "[ . 1 . 2]" 1 327 1 27 VAL QG 1 29 PHE H . . 4.930 4.437 4.173 4.909 . 0 0 "[ . 1 . 2]" 1 328 1 27 VAL QG 1 30 ASN H . . 6.400 5.869 5.499 6.237 . 0 0 "[ . 1 . 2]" 1 329 1 27 VAL QG 1 35 LEU H . . 4.440 3.702 2.733 4.314 . 0 0 "[ . 1 . 2]" 1 330 1 27 VAL QG 1 35 LEU QD . . 4.250 2.497 1.790 3.228 . 0 0 "[ . 1 . 2]" 1 331 1 27 VAL QG 1 36 VAL H . . 5.980 5.366 4.377 5.936 . 0 0 "[ . 1 . 2]" 1 332 1 27 VAL QG 1 72 CYS H . . 6.400 5.811 5.226 6.383 . 0 0 "[ . 1 . 2]" 1 333 1 27 VAL QG 1 73 LEU QD . . 4.050 1.984 1.612 2.546 . 0 0 "[ . 1 . 2]" 1 334 1 29 PHE H 1 35 LEU QD . . 5.640 4.313 3.385 5.686 0.046 19 0 "[ . 1 . 2]" 1 335 1 34 GLN H 1 35 LEU QD . . 5.830 4.149 3.376 5.921 0.091 19 0 "[ . 1 . 2]" 1 336 1 35 LEU H 1 35 LEU QD . . 4.750 2.678 2.005 3.807 . 0 0 "[ . 1 . 2]" 1 337 1 35 LEU H 1 36 VAL QG . . 4.870 4.291 4.004 4.942 0.072 5 0 "[ . 1 . 2]" 1 338 1 35 LEU H 1 73 LEU QD . . 6.400 6.121 5.298 6.524 0.124 10 0 "[ . 1 . 2]" 1 339 1 35 LEU QD 1 45 SER H . . 5.390 4.837 3.624 5.413 0.023 13 0 "[ . 1 . 2]" 1 340 1 35 LEU QD 1 47 THR H . . 5.030 4.054 3.200 5.049 0.019 15 0 "[ . 1 . 2]" 1 341 1 35 LEU QD 1 66 ILE H . . 6.400 5.618 4.648 6.419 0.019 5 0 "[ . 1 . 2]" 1 342 1 35 LEU QD 1 67 LYS H . . 6.400 5.958 5.473 6.485 0.085 20 0 "[ . 1 . 2]" 1 343 1 35 LEU QD 1 68 GLN H . . 6.400 6.331 5.933 6.535 0.135 16 0 "[ . 1 . 2]" 1 344 1 35 LEU QD 1 69 LYS H . . 5.380 4.731 4.370 5.031 . 0 0 "[ . 1 . 2]" 1 345 1 35 LEU QD 1 70 LEU H . . 5.000 4.156 3.617 4.584 . 0 0 "[ . 1 . 2]" 1 346 1 35 LEU QD 1 71 GLN H . . 6.300 5.985 5.271 6.352 0.052 4 0 "[ . 1 . 2]" 1 347 1 35 LEU QD 1 72 CYS H . . 6.400 6.178 5.317 6.632 0.232 2 0 "[ . 1 . 2]" 1 348 1 35 LEU QD 1 73 LEU H . . 6.400 6.057 5.179 6.436 0.036 2 0 "[ . 1 . 2]" 1 349 1 36 VAL H 1 36 VAL QG . . 3.780 2.387 1.966 2.597 . 0 0 "[ . 1 . 2]" 1 350 1 36 VAL QG 1 37 VAL H . . 4.110 2.828 2.663 3.498 . 0 0 "[ . 1 . 2]" 1 351 1 36 VAL QG 1 45 SER H . . 4.710 3.643 2.503 4.143 . 0 0 "[ . 1 . 2]" 1 352 1 36 VAL QG 1 47 THR H . . 6.170 4.667 4.245 5.175 . 0 0 "[ . 1 . 2]" 1 353 1 37 VAL H 1 37 VAL QG . . 3.870 2.429 2.045 2.791 . 0 0 "[ . 1 . 2]" 1 354 1 37 VAL QG 1 38 GLN H . . 4.040 2.533 2.247 2.671 . 0 0 "[ . 1 . 2]" 1 355 1 37 VAL QG 1 39 ALA H . . 5.180 4.217 3.909 4.389 . 0 0 "[ . 1 . 2]" 1 356 1 37 VAL QG 1 41 VAL H . . 5.230 3.704 2.999 4.049 . 0 0 "[ . 1 . 2]" 1 357 1 37 VAL QG 1 43 SER H . . 5.260 4.398 3.428 5.190 . 0 0 "[ . 1 . 2]" 1 358 1 37 VAL QG 1 44 ILE H . . 5.370 4.583 4.080 5.068 . 0 0 "[ . 1 . 2]" 1 359 1 38 GLN H 1 41 VAL QG . . 5.050 3.564 2.359 4.694 . 0 0 "[ . 1 . 2]" 1 360 1 39 ALA H 1 41 VAL QG . . 6.400 4.600 4.013 6.283 . 0 0 "[ . 1 . 2]" 1 361 1 40 GLY H 1 41 VAL QG . . 5.150 3.993 2.931 4.312 . 0 0 "[ . 1 . 2]" 1 362 1 41 VAL H 1 41 VAL QG . . 3.890 2.458 2.057 3.294 . 0 0 "[ . 1 . 2]" 1 363 1 41 VAL QG 1 43 SER H . . 3.900 2.104 1.404 3.898 . 0 0 "[ . 1 . 2]" 1 364 1 41 VAL QG 1 44 ILE H . . 6.400 4.915 4.532 5.418 . 0 0 "[ . 1 . 2]" 1 365 1 41 VAL QG 1 58 GLU H . . 6.400 5.528 4.182 6.496 0.096 11 0 "[ . 1 . 2]" 1 366 1 44 ILE H 1 62 LEU QD . . 5.240 4.592 3.411 5.263 0.023 5 0 "[ . 1 . 2]" 1 367 1 44 ILE H 1 70 LEU QD . . 5.370 4.713 3.422 5.462 0.092 15 0 "[ . 1 . 2]" 1 368 1 56 TYR H 1 62 LEU QD . . 5.400 4.691 4.315 5.205 . 0 0 "[ . 1 . 2]" 1 369 1 57 GLY H 1 62 LEU QD . . 5.300 4.375 3.000 5.335 0.035 17 0 "[ . 1 . 2]" 1 370 1 58 GLU H 1 62 LEU QD . . 6.400 5.551 4.087 6.501 0.101 5 0 "[ . 1 . 2]" 1 371 1 60 GLU H 1 62 LEU QD . . 5.390 4.744 3.863 5.492 0.102 15 0 "[ . 1 . 2]" 1 372 1 61 LYS H 1 62 LEU QD . . 5.350 4.750 3.898 5.389 0.039 6 0 "[ . 1 . 2]" 1 373 1 62 LEU QD 1 66 ILE H . . 5.480 4.751 4.136 5.364 . 0 0 "[ . 1 . 2]" 1 374 1 62 LEU QD 1 67 LYS H . . 5.030 3.880 3.270 4.169 . 0 0 "[ . 1 . 2]" 1 375 1 62 LEU QD 1 69 LYS H . . 6.400 6.076 5.553 6.410 0.010 1 0 "[ . 1 . 2]" 1 376 1 66 ILE H 1 70 LEU QD . . 6.400 5.846 5.122 6.504 0.104 20 0 "[ . 1 . 2]" 1 377 1 67 LYS H 1 70 LEU QD . . 4.920 4.599 3.993 5.009 0.089 3 0 "[ . 1 . 2]" 1 378 1 68 GLN H 1 70 LEU QD . . 5.840 5.323 4.706 5.732 . 0 0 "[ . 1 . 2]" 1 379 1 69 LYS H 1 70 LEU QD . . 5.120 4.804 4.119 5.347 0.227 13 0 "[ . 1 . 2]" 1 380 1 70 LEU H 1 70 LEU QD . . 4.270 3.091 2.360 3.663 . 0 0 "[ . 1 . 2]" 1 381 1 70 LEU QD 1 71 GLN H . . 5.040 4.021 3.817 4.242 . 0 0 "[ . 1 . 2]" 1 382 1 70 LEU QD 1 72 CYS H . . 6.400 5.019 4.750 5.334 . 0 0 "[ . 1 . 2]" 1 383 1 72 CYS H 1 73 LEU QD . . 6.400 3.812 3.215 5.407 . 0 0 "[ . 1 . 2]" 1 384 1 73 LEU H 1 73 LEU QD . . 4.360 2.514 1.983 3.689 . 0 0 "[ . 1 . 2]" 1 385 1 73 LEU QD 1 74 SER H . . 5.620 4.048 3.771 4.298 . 0 0 "[ . 1 . 2]" 1 386 1 76 ILE H 1 77 LEU QD . . 5.590 5.408 4.390 5.502 . 0 0 "[ . 1 . 2]" 1 387 1 76 ILE H 1 78 LEU QD . . 5.690 5.256 4.667 5.756 0.066 3 0 "[ . 1 . 2]" 1 388 1 77 LEU H 1 77 LEU QD . . 4.030 3.664 3.002 3.751 . 0 0 "[ . 1 . 2]" 1 389 1 77 LEU H 1 78 LEU QD . . 5.820 4.824 3.956 5.580 . 0 0 "[ . 1 . 2]" 1 390 1 78 LEU H 1 78 LEU QD . . 4.120 3.070 2.276 3.750 . 0 0 "[ . 1 . 2]" 1 391 1 78 LEU QD 1 79 MET H . . 4.470 3.865 3.183 4.146 . 0 0 "[ . 1 . 2]" 1 392 1 78 LEU QD 1 80 PHE H . . 6.400 4.910 4.382 5.194 . 0 0 "[ . 1 . 2]" 1 393 1 78 LEU QD 1 81 SER H . . 5.720 4.467 3.645 5.250 . 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 54 _Distance_constraint_stats_list.Viol_count 733 _Distance_constraint_stats_list.Viol_total 2255.328 _Distance_constraint_stats_list.Viol_max 0.362 _Distance_constraint_stats_list.Viol_rms 0.1062 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1044 _Distance_constraint_stats_list.Viol_average_violations_only 0.1538 _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 9 VAL 1.428 0.219 2 0 "[ . 1 . 2]" 1 11 VAL 14.240 0.362 16 0 "[ . 1 . 2]" 1 15 GLY 14.240 0.362 16 0 "[ . 1 . 2]" 1 16 TRP 2.926 0.208 14 0 "[ . 1 . 2]" 1 17 ALA 1.428 0.219 2 0 "[ . 1 . 2]" 1 18 THR 6.936 0.312 8 0 "[ . 1 . 2]" 1 25 VAL 7.661 0.303 20 0 "[ . 1 . 2]" 1 26 TRP 6.936 0.312 8 0 "[ . 1 . 2]" 1 27 VAL 4.002 0.253 2 0 "[ . 1 . 2]" 1 28 GLN 2.926 0.208 14 0 "[ . 1 . 2]" 1 34 GLN 8.776 0.339 14 0 "[ . 1 . 2]" 1 35 LEU 4.002 0.253 2 0 "[ . 1 . 2]" 1 36 VAL 6.287 0.314 2 0 "[ . 1 . 2]" 1 37 VAL 7.661 0.303 20 0 "[ . 1 . 2]" 1 44 ILE 7.809 0.288 19 0 "[ . 1 . 2]" 1 45 SER 6.287 0.314 2 0 "[ . 1 . 2]" 1 46 TYR 2.528 0.171 18 0 "[ . 1 . 2]" 1 47 THR 8.776 0.339 14 0 "[ . 1 . 2]" 1 48 SER 13.134 0.355 7 0 "[ . 1 . 2]" 1 52 GLN 13.134 0.355 7 0 "[ . 1 . 2]" 1 54 THR 2.528 0.171 18 0 "[ . 1 . 2]" 1 56 TYR 7.809 0.288 19 0 "[ . 1 . 2]" 1 64 ASP 6.311 0.308 11 0 "[ . 1 . 2]" 1 65 TYR 9.105 0.305 2 0 "[ . 1 . 2]" 1 66 ILE 6.481 0.297 20 0 "[ . 1 . 2]" 1 68 GLN 6.311 0.308 11 0 "[ . 1 . 2]" 1 69 LYS 9.105 0.305 2 0 "[ . 1 . 2]" 1 70 LEU 6.481 0.297 20 0 "[ . 1 . 2]" 1 74 SER 6.961 0.272 11 0 "[ . 1 . 2]" 1 75 SER 8.181 0.255 5 0 "[ . 1 . 2]" 1 78 LEU 6.961 0.272 11 0 "[ . 1 . 2]" 1 79 MET 8.181 0.255 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 9 VAL H 1 17 ALA O . . 1.800 1.782 1.655 2.008 0.208 2 0 "[ . 1 . 2]" 2 2 1 9 VAL N 1 17 ALA O . . 2.700 2.730 2.629 2.919 0.219 2 0 "[ . 1 . 2]" 2 3 1 9 VAL O 1 17 ALA H . . 1.800 1.685 1.617 1.777 . 0 0 "[ . 1 . 2]" 2 4 1 9 VAL O 1 17 ALA N . . 2.700 2.650 2.582 2.707 0.007 19 0 "[ . 1 . 2]" 2 5 1 11 VAL H 1 15 GLY O . . 1.800 1.832 1.686 1.970 0.170 1 0 "[ . 1 . 2]" 2 6 1 11 VAL N 1 15 GLY O . . 2.700 2.760 2.657 2.872 0.172 8 0 "[ . 1 . 2]" 2 7 1 11 VAL O 1 15 GLY H . . 1.800 2.062 2.011 2.089 0.289 16 0 "[ . 1 . 2]" 2 8 1 11 VAL O 1 15 GLY N . . 2.700 3.033 2.979 3.062 0.362 16 0 "[ . 1 . 2]" 2 9 1 16 TRP H 1 28 GLN O . . 1.800 1.785 1.649 1.969 0.169 3 0 "[ . 1 . 2]" 2 10 1 16 TRP N 1 28 GLN O . . 2.700 2.732 2.618 2.903 0.203 3 0 "[ . 1 . 2]" 2 11 1 16 TRP O 1 28 GLN H . . 1.800 1.798 1.638 2.008 0.208 14 0 "[ . 1 . 2]" 2 12 1 16 TRP O 1 28 GLN N . . 2.700 2.712 2.623 2.847 0.147 14 0 "[ . 1 . 2]" 2 13 1 18 THR H 1 26 TRP O . . 1.800 1.713 1.620 1.845 0.045 9 0 "[ . 1 . 2]" 2 14 1 18 THR N 1 26 TRP O . . 2.700 2.665 2.600 2.714 0.014 19 0 "[ . 1 . 2]" 2 15 1 18 THR O 1 26 TRP H . . 1.800 1.935 1.794 2.034 0.234 15 0 "[ . 1 . 2]" 2 16 1 18 THR O 1 26 TRP N . . 2.700 2.908 2.763 3.012 0.312 8 0 "[ . 1 . 2]" 2 17 1 25 VAL H 1 37 VAL O . . 1.800 1.784 1.640 2.031 0.231 20 0 "[ . 1 . 2]" 2 18 1 25 VAL N 1 37 VAL O . . 2.700 2.748 2.614 3.000 0.300 20 0 "[ . 1 . 2]" 2 19 1 25 VAL O 1 37 VAL H . . 1.800 1.912 1.771 2.025 0.225 20 0 "[ . 1 . 2]" 2 20 1 25 VAL O 1 37 VAL N . . 2.700 2.878 2.734 3.003 0.303 20 0 "[ . 1 . 2]" 2 21 1 27 VAL H 1 35 LEU O . . 1.800 1.844 1.690 2.018 0.218 4 0 "[ . 1 . 2]" 2 22 1 27 VAL N 1 35 LEU O . . 2.700 2.791 2.657 2.953 0.253 2 0 "[ . 1 . 2]" 2 23 1 27 VAL O 1 35 LEU H . . 1.800 1.780 1.631 2.042 0.242 19 0 "[ . 1 . 2]" 2 24 1 27 VAL O 1 35 LEU N . . 2.700 2.668 2.567 2.805 0.105 16 0 "[ . 1 . 2]" 2 25 1 34 GLN H 1 47 THR O . . 1.800 1.983 1.821 2.070 0.270 7 0 "[ . 1 . 2]" 2 26 1 34 GLN N 1 47 THR O . . 2.700 2.948 2.799 3.039 0.339 14 0 "[ . 1 . 2]" 2 27 1 34 GLN O 1 47 THR H . . 1.800 1.714 1.615 1.840 0.040 13 0 "[ . 1 . 2]" 2 28 1 34 GLN O 1 47 THR N . . 2.700 2.667 2.597 2.784 0.084 13 0 "[ . 1 . 2]" 2 29 1 36 VAL H 1 45 SER O . . 1.800 1.766 1.660 2.000 0.200 12 0 "[ . 1 . 2]" 2 30 1 36 VAL N 1 45 SER O . . 2.700 2.725 2.633 2.951 0.251 12 0 "[ . 1 . 2]" 2 31 1 36 VAL O 1 45 SER H . . 1.800 1.879 1.657 2.050 0.250 15 0 "[ . 1 . 2]" 2 32 1 36 VAL O 1 45 SER N . . 2.700 2.848 2.605 3.014 0.314 2 0 "[ . 1 . 2]" 2 33 1 44 ILE H 1 56 TYR O . . 1.800 1.948 1.637 2.053 0.253 19 0 "[ . 1 . 2]" 2 34 1 44 ILE N 1 56 TYR O . . 2.700 2.849 2.613 2.988 0.288 19 0 "[ . 1 . 2]" 2 35 1 44 ILE O 1 56 TYR H . . 1.800 1.802 1.635 2.004 0.204 7 0 "[ . 1 . 2]" 2 36 1 44 ILE O 1 56 TYR N . . 2.700 2.737 2.617 2.889 0.189 7 0 "[ . 1 . 2]" 2 37 1 46 TYR H 1 54 THR O . . 1.800 1.797 1.667 1.914 0.114 6 0 "[ . 1 . 2]" 2 38 1 46 TYR N 1 54 THR O . . 2.700 2.727 2.609 2.825 0.125 5 0 "[ . 1 . 2]" 2 39 1 46 TYR O 1 54 THR H . . 1.800 1.808 1.720 1.971 0.171 18 0 "[ . 1 . 2]" 2 40 1 46 TYR O 1 54 THR N . . 2.700 2.724 2.648 2.830 0.130 13 0 "[ . 1 . 2]" 2 41 1 48 SER H 1 52 GLN O . . 1.800 1.883 1.677 2.043 0.243 4 0 "[ . 1 . 2]" 2 42 1 48 SER N 1 52 GLN O . . 2.700 2.819 2.660 2.973 0.273 13 0 "[ . 1 . 2]" 2 43 1 48 SER O 1 52 GLN H . . 1.800 2.059 2.015 2.129 0.329 5 0 "[ . 1 . 2]" 2 44 1 48 SER O 1 52 GLN N . . 2.700 2.871 2.665 3.055 0.355 7 0 "[ . 1 . 2]" 2 45 1 64 ASP O 1 68 GLN H . . 1.800 1.941 1.803 2.059 0.259 16 0 "[ . 1 . 2]" 2 46 1 65 TYR O 1 69 LYS H . . 1.800 2.021 1.978 2.067 0.267 13 0 "[ . 1 . 2]" 2 47 1 66 ILE O 1 70 LEU H . . 1.800 1.946 1.809 2.055 0.255 20 0 "[ . 1 . 2]" 2 48 1 74 SER O 1 78 LEU H . . 1.800 1.965 1.831 2.034 0.234 11 0 "[ . 1 . 2]" 2 49 1 75 SER O 1 79 MET H . . 1.800 2.014 1.944 2.054 0.254 9 0 "[ . 1 . 2]" 2 50 1 64 ASP O 1 68 GLN N . . 2.700 2.874 2.709 3.008 0.308 11 0 "[ . 1 . 2]" 2 51 1 65 TYR O 1 69 LYS N . . 2.700 2.934 2.874 3.005 0.305 2 0 "[ . 1 . 2]" 2 52 1 66 ILE O 1 70 LEU N . . 2.700 2.878 2.696 2.997 0.297 20 0 "[ . 1 . 2]" 2 53 1 74 SER O 1 78 LEU N . . 2.700 2.883 2.722 2.972 0.272 11 0 "[ . 1 . 2]" 2 54 1 75 SER O 1 79 MET N . . 2.700 2.895 2.823 2.955 0.255 5 0 "[ . 1 . 2]" 2 stop_ save_
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