NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
619073 | 5y0j | 36107 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5y0j 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 68 _Distance_constraint_stats_list.Viol_count 184 _Distance_constraint_stats_list.Viol_total 360.093 _Distance_constraint_stats_list.Viol_max 0.901 _Distance_constraint_stats_list.Viol_rms 0.0589 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0132 _Distance_constraint_stats_list.Viol_average_violations_only 0.0979 _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 ALA 0.182 0.069 13 0 "[ . 1 . 2]" 1 2 PHE 8.851 0.901 12 5 "[ . 1*+ .** -2]" 1 3 CYS 0.307 0.077 8 0 "[ . 1 . 2]" 1 4 TRP 3.512 0.278 10 0 "[ . 1 . 2]" 1 5 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 6 VAL 3.913 0.278 10 0 "[ . 1 . 2]" 1 7 CYS 1.450 0.133 16 0 "[ . 1 . 2]" 1 8 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 9 TYR 0.117 0.064 8 0 "[ . 1 . 2]" 1 10 ARG 0.006 0.006 13 0 "[ . 1 . 2]" 1 11 ASN 0.182 0.069 13 0 "[ . 1 . 2]" 1 12 ALA 0.182 0.069 13 0 "[ . 1 . 2]" 1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 14 ARG 0.977 0.109 2 0 "[ . 1 . 2]" 1 15 VAL 0.335 0.059 4 0 "[ . 1 . 2]" 1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 17 HIS 0.459 0.083 14 0 "[ . 1 . 2]" 1 18 ARG 1.907 0.114 11 0 "[ . 1 . 2]" 1 19 ARG 2.544 0.210 3 0 "[ . 1 . 2]" 1 20 CYS 1.509 0.116 16 0 "[ . 1 . 2]" 1 21 ASN 5.193 0.901 12 5 "[ . 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 4 TRP H 1 4 TRP QB 2.994 . 4.114 3.134 2.997 3.209 . 0 0 "[ . 1 . 2]" 1 2 1 2 PHE H 1 2 PHE QB 2.427 . 3.163 2.424 2.250 3.169 0.006 6 0 "[ . 1 . 2]" 1 3 1 2 PHE QB 1 3 CYS H 2.884 . 3.924 3.702 2.402 3.998 0.074 11 0 "[ . 1 . 2]" 1 4 1 2 PHE QB 1 2 PHE QD 2.314 . 2.984 2.113 2.109 2.120 . 0 0 "[ . 1 . 2]" 1 5 1 2 PHE HB3 1 4 TRP HZ3 3.310 . 4.679 3.413 2.966 3.781 . 0 0 "[ . 1 . 2]" 1 6 1 4 TRP HE1 1 19 ARG QD 3.143 . 4.378 4.349 4.078 4.588 0.210 3 0 "[ . 1 . 2]" 1 7 1 4 TRP HZ2 1 19 ARG QD 2.734 . 3.668 2.773 2.455 3.454 . 0 0 "[ . 1 . 2]" 1 8 1 19 ARG QD 1 19 ARG HE 2.436 . 3.178 2.475 2.438 2.496 . 0 0 "[ . 1 . 2]" 1 9 1 18 ARG QD 1 18 ARG HE 2.499 . 3.280 2.422 2.263 2.493 . 0 0 "[ . 1 . 2]" 1 10 1 4 TRP HZ3 1 21 ASN QB 2.881 . 3.919 2.265 1.912 3.073 . 0 0 "[ . 1 . 2]" 1 11 1 14 ARG HA 1 14 ARG QD 2.990 . 4.108 4.076 3.946 4.217 0.109 2 0 "[ . 1 . 2]" 1 12 1 14 ARG H 1 14 ARG QD 3.374 . 4.797 4.668 4.364 4.798 0.001 11 0 "[ . 1 . 2]" 1 13 1 14 ARG QD 1 14 ARG HE 2.558 . 3.376 2.445 2.309 2.495 . 0 0 "[ . 1 . 2]" 1 14 1 9 TYR QE 1 14 ARG QD 2.933 . 4.008 3.127 2.462 4.072 0.064 8 0 "[ . 1 . 2]" 1 15 1 19 ARG QD 1 20 CYS HB2 3.143 . 4.378 4.428 4.106 4.494 0.116 16 0 "[ . 1 . 2]" 1 16 1 3 CYS HB3 1 18 ARG QD 3.281 . 4.626 3.719 2.173 4.398 . 0 0 "[ . 1 . 2]" 1 17 1 10 ARG HB3 1 10 ARG QD 3.029 . 4.176 2.605 2.303 3.503 . 0 0 "[ . 1 . 2]" 1 18 1 10 ARG HA 1 10 ARG HB2 3.339 . 4.732 2.256 2.150 2.391 . 0 0 "[ . 1 . 2]" 1 19 1 18 ARG QB 1 19 ARG H 2.989 . 4.106 3.945 3.890 3.982 . 0 0 "[ . 1 . 2]" 1 20 1 18 ARG H 1 18 ARG QB 2.156 . 2.737 2.334 2.303 2.357 . 0 0 "[ . 1 . 2]" 1 21 1 10 ARG HB2 1 10 ARG HE 3.215 . 4.507 2.225 1.917 2.542 0.006 13 0 "[ . 1 . 2]" 1 22 1 18 ARG QB 1 18 ARG HE 3.078 . 4.262 3.684 2.371 4.054 . 0 0 "[ . 1 . 2]" 1 23 1 18 ARG QB 1 18 ARG HD2 2.562 . 3.383 2.342 2.243 2.732 . 0 0 "[ . 1 . 2]" 1 24 1 1 ALA MB 1 21 ASN QB 3.246 . 4.563 4.017 3.674 4.357 . 0 0 "[ . 1 . 2]" 1 25 1 1 ALA MB 1 20 CYS HB2 2.921 . 3.988 3.579 3.204 4.057 0.069 13 0 "[ . 1 . 2]" 1 26 1 10 ARG QD 1 10 ARG QG 2.982 . 4.093 2.038 1.994 2.089 . 0 0 "[ . 1 . 2]" 1 27 1 18 ARG H 1 18 ARG QG 2.908 . 3.965 4.015 3.953 4.079 0.114 11 0 "[ . 1 . 2]" 1 28 1 18 ARG HE 1 18 ARG QG 3.005 . 4.134 2.360 2.239 2.644 . 0 0 "[ . 1 . 2]" 1 29 1 3 CYS HB3 1 18 ARG QG 2.562 . 3.382 2.563 2.180 2.823 . 0 0 "[ . 1 . 2]" 1 30 1 18 ARG QB 1 18 ARG HG3 2.070 . 2.606 2.122 2.109 2.131 . 0 0 "[ . 1 . 2]" 1 31 1 4 TRP H 1 18 ARG QG 3.138 . 4.369 3.802 3.461 4.408 0.039 10 0 "[ . 1 . 2]" 1 32 1 18 ARG QG 1 19 ARG H 2.730 . 3.661 3.397 3.169 3.612 . 0 0 "[ . 1 . 2]" 1 33 1 3 CYS HB2 1 18 ARG QG 3.077 . 4.260 3.581 3.147 3.979 . 0 0 "[ . 1 . 2]" 1 34 1 14 ARG HB2 1 14 ARG QD 2.530 . 3.330 2.582 2.299 3.081 . 0 0 "[ . 1 . 2]" 1 35 1 19 ARG QD 1 19 ARG HG3 2.591 . 3.430 2.172 2.157 2.178 . 0 0 "[ . 1 . 2]" 1 36 1 14 ARG QD 1 14 ARG HG3 2.587 . 3.424 2.253 2.169 2.403 . 0 0 "[ . 1 . 2]" 1 37 1 19 ARG QD 1 19 ARG HG2 2.627 . 3.489 2.370 2.275 2.417 . 0 0 "[ . 1 . 2]" 1 38 1 6 VAL QG 1 7 CYS H 2.298 . 2.958 3.030 2.988 3.091 0.133 16 0 "[ . 1 . 2]" 1 39 1 6 VAL H 1 6 VAL QG 2.180 . 2.774 2.163 2.033 2.337 . 0 0 "[ . 1 . 2]" 1 40 1 4 TRP HZ2 1 6 VAL QG 2.534 . 3.336 3.436 3.380 3.614 0.278 10 0 "[ . 1 . 2]" 1 41 1 6 VAL HB 1 6 VAL QG 2.014 . 2.521 1.896 1.892 1.900 . 0 0 "[ . 1 . 2]" 1 42 1 4 TRP HE1 1 6 VAL QG 2.201 . 2.807 1.743 1.690 1.815 . 0 0 "[ . 1 . 2]" 1 43 1 4 TRP HD1 1 6 VAL QG 2.264 . 2.905 2.667 2.428 2.827 . 0 0 "[ . 1 . 2]" 1 44 1 14 ARG HG2 1 15 VAL H 2.319 . 2.991 1.955 1.857 2.218 . 0 0 "[ . 1 . 2]" 1 45 1 8 VAL HB 1 8 VAL MG1 2.296 . 2.955 1.953 1.853 2.056 . 0 0 "[ . 1 . 2]" 1 46 1 4 TRP H 1 18 ARG QD 3.750 . 5.507 4.970 3.238 5.587 0.080 3 0 "[ . 1 . 2]" 1 47 1 14 ARG QD 1 15 VAL H 3.653 . 5.321 5.240 4.653 5.380 0.059 4 0 "[ . 1 . 2]" 1 48 1 10 ARG QD 1 11 ASN H 3.951 . 5.903 4.765 2.637 5.640 . 0 0 "[ . 1 . 2]" 1 49 1 10 ARG H 1 10 ARG QD 3.985 . 5.970 4.545 3.910 4.914 . 0 0 "[ . 1 . 2]" 1 50 1 1 ALA MB 1 21 ASN HD22 2.889 . 3.932 3.624 2.219 3.904 . 0 0 "[ . 1 . 2]" 1 51 1 2 PHE QB 1 21 ASN HD21 3.906 . 5.813 3.988 2.414 5.824 0.011 6 0 "[ . 1 . 2]" 1 52 1 4 TRP HH2 1 19 ARG QD 3.503 . 5.037 2.780 2.419 4.230 . 0 0 "[ . 1 . 2]" 1 53 1 9 TYR QB 1 9 TYR QE 3.709 . 5.428 3.933 3.929 3.939 . 0 0 "[ . 1 . 2]" 1 54 1 3 CYS HB3 1 18 ARG QB 3.363 . 4.777 4.657 4.239 4.854 0.077 8 0 "[ . 1 . 2]" 1 55 1 1 ALA HA 1 20 CYS HB3 3.426 . 4.893 4.018 3.759 4.434 . 0 0 "[ . 1 . 2]" 1 56 1 10 ARG HB2 1 11 ASN HB2 3.615 . 5.249 3.507 3.247 3.809 . 0 0 "[ . 1 . 2]" 1 57 1 4 TRP HB3 1 4 TRP HZ3 3.454 . 4.945 2.281 1.916 3.147 0.047 19 0 "[ . 1 . 2]" 1 58 1 2 PHE QB 1 21 ASN HD22 3.454 . 4.945 4.001 1.911 5.846 0.901 12 5 "[ . 1*+ .** -2]" 1 59 1 6 VAL HB 1 17 HIS HD2 3.524 . 5.076 4.972 3.869 5.159 0.083 14 0 "[ . 1 . 2]" 1 60 1 5 ASN H 1 6 VAL MG2 3.133 . 4.360 3.776 3.686 3.863 . 0 0 "[ . 1 . 2]" 1 61 1 19 ARG HA 1 19 ARG QD 3.793 . 5.591 3.475 2.315 3.763 . 0 0 "[ . 1 . 2]" 1 62 1 8 VAL MG1 1 10 ARG QD 3.489 . 5.010 3.030 2.118 3.975 . 0 0 "[ . 1 . 2]" 1 63 1 19 ARG HB3 1 19 ARG QD 2.899 . 3.950 3.455 3.420 3.526 . 0 0 "[ . 1 . 2]" 1 64 1 19 ARG HB2 1 19 ARG QD 2.631 . 3.497 2.514 2.368 3.040 . 0 0 "[ . 1 . 2]" 1 65 1 14 ARG QD 1 14 ARG HG2 2.589 . 3.427 2.298 2.161 2.395 . 0 0 "[ . 1 . 2]" 1 66 1 8 VAL MG1 1 10 ARG H 2.580 . 3.412 2.975 2.794 3.212 . 0 0 "[ . 1 . 2]" 1 67 1 2 PHE QB 1 2 PHE QE 2.767 . 3.724 3.907 3.901 3.914 0.190 11 0 "[ . 1 . 2]" 1 68 1 6 VAL HA 1 6 VAL QG 2.622 . 3.482 1.988 1.968 2.100 . 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 251 _Distance_constraint_stats_list.Viol_count 346 _Distance_constraint_stats_list.Viol_total 597.945 _Distance_constraint_stats_list.Viol_max 0.557 _Distance_constraint_stats_list.Viol_rms 0.0307 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0060 _Distance_constraint_stats_list.Viol_average_violations_only 0.0864 _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 ALA 0.720 0.274 13 0 "[ . 1 . 2]" 1 2 PHE 1.742 0.274 13 0 "[ . 1 . 2]" 1 3 CYS 0.195 0.049 5 0 "[ . 1 . 2]" 1 4 TRP 1.620 0.134 5 0 "[ . 1 . 2]" 1 5 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 1 6 VAL 2.263 0.134 5 0 "[ . 1 . 2]" 1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]" 1 8 VAL 5.457 0.288 1 0 "[ . 1 . 2]" 1 9 TYR 5.262 0.149 15 0 "[ . 1 . 2]" 1 10 ARG 5.172 0.333 7 0 "[ . 1 . 2]" 1 11 ASN 1.363 0.333 7 0 "[ . 1 . 2]" 1 12 ALA 1.681 0.119 14 0 "[ . 1 . 2]" 1 13 VAL 3.821 0.557 2 1 "[ + . 1 . 2]" 1 14 ARG 10.255 0.453 2 0 "[ . 1 . 2]" 1 15 VAL 1.526 0.184 6 0 "[ . 1 . 2]" 1 16 CYS 0.911 0.102 10 0 "[ . 1 . 2]" 1 17 HIS 2.246 0.102 10 0 "[ . 1 . 2]" 1 18 ARG 0.771 0.094 11 0 "[ . 1 . 2]" 1 19 ARG 2.210 0.130 10 0 "[ . 1 . 2]" 1 20 CYS 0.905 0.130 10 0 "[ . 1 . 2]" 1 21 ASN 0.352 0.071 16 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 8 VAL H 1 15 VAL H 2.543 . 3.351 2.993 2.427 3.217 . 0 0 "[ . 1 . 2]" 2 2 1 4 TRP H 1 19 ARG H 2.553 . 3.368 3.074 2.903 3.317 . 0 0 "[ . 1 . 2]" 2 3 1 11 ASN H 1 12 ALA H 2.702 . 3.614 2.585 2.512 2.664 . 0 0 "[ . 1 . 2]" 2 4 1 10 ARG H 1 13 VAL H 2.528 . 3.327 3.021 2.695 3.286 . 0 0 "[ . 1 . 2]" 2 5 1 12 ALA H 1 13 VAL H 2.494 . 3.272 2.666 2.598 2.777 . 0 0 "[ . 1 . 2]" 2 6 1 4 TRP H 1 4 TRP HE3 2.651 . 3.530 3.099 2.701 3.422 . 0 0 "[ . 1 . 2]" 2 7 1 2 PHE QD 1 4 TRP HE3 2.745 . 3.687 2.174 1.909 2.819 . 0 0 "[ . 1 . 2]" 2 8 1 4 TRP HD1 1 5 ASN H 3.437 . 4.913 3.229 2.840 3.683 . 0 0 "[ . 1 . 2]" 2 9 1 4 TRP HZ3 1 21 ASN H 2.840 . 3.848 3.081 2.679 3.901 0.053 2 0 "[ . 1 . 2]" 2 10 1 2 PHE QD 1 4 TRP HZ3 3.024 . 4.167 2.536 2.093 3.578 . 0 0 "[ . 1 . 2]" 2 11 1 9 TYR H 1 9 TYR QD 2.841 . 3.850 3.418 3.023 3.971 0.121 6 0 "[ . 1 . 2]" 2 12 1 16 CYS HA 1 17 HIS H 2.135 . 2.705 2.115 2.097 2.153 . 0 0 "[ . 1 . 2]" 2 13 1 8 VAL H 1 16 CYS HA 2.896 . 3.945 3.346 3.013 3.533 . 0 0 "[ . 1 . 2]" 2 14 1 7 CYS HA 1 17 HIS H 2.929 . 4.002 3.492 3.219 3.744 . 0 0 "[ . 1 . 2]" 2 15 1 7 CYS HA 1 8 VAL H 2.130 . 2.697 2.106 2.072 2.147 . 0 0 "[ . 1 . 2]" 2 16 1 7 CYS HA 1 16 CYS HA 2.250 . 2.883 1.908 1.843 2.034 . 0 0 "[ . 1 . 2]" 2 17 1 3 CYS HA 1 4 TRP H 2.225 . 2.844 2.237 2.110 2.321 . 0 0 "[ . 1 . 2]" 2 18 1 3 CYS HA 1 4 TRP HE3 2.834 . 3.838 3.015 2.552 3.846 0.008 10 0 "[ . 1 . 2]" 2 19 1 20 CYS HA 1 21 ASN H 2.472 . 3.236 2.338 2.155 2.611 . 0 0 "[ . 1 . 2]" 2 20 1 3 CYS HA 1 20 CYS HA 2.623 . 3.483 1.983 1.870 2.180 . 0 0 "[ . 1 . 2]" 2 21 1 5 ASN HA 1 6 VAL H 2.534 . 3.337 2.117 2.089 2.147 . 0 0 "[ . 1 . 2]" 2 22 1 9 TYR HA 1 10 ARG H 2.775 . 3.738 2.152 2.103 2.207 . 0 0 "[ . 1 . 2]" 2 23 1 8 VAL HA 1 9 TYR H 2.891 . 3.936 2.168 2.145 2.208 . 0 0 "[ . 1 . 2]" 2 24 1 10 ARG HA 1 11 ASN H 2.815 . 3.805 2.148 2.118 2.216 . 0 0 "[ . 1 . 2]" 2 25 1 19 ARG HA 1 20 CYS H 2.240 . 2.867 2.353 2.109 2.453 . 0 0 "[ . 1 . 2]" 2 26 1 6 VAL HA 1 7 CYS H 2.172 . 2.762 2.155 2.121 2.179 . 0 0 "[ . 1 . 2]" 2 27 1 11 ASN H 1 11 ASN HA 2.269 . 2.912 2.272 2.258 2.282 . 0 0 "[ . 1 . 2]" 2 28 1 13 VAL HA 1 14 ARG H 2.109 . 2.665 2.160 2.120 2.261 . 0 0 "[ . 1 . 2]" 2 29 1 11 ASN HA 1 12 ALA H 2.785 . 3.754 2.804 2.646 2.951 . 0 0 "[ . 1 . 2]" 2 30 1 13 VAL H 1 13 VAL HA 2.861 . 3.884 2.939 2.913 2.950 . 0 0 "[ . 1 . 2]" 2 31 1 15 VAL HA 1 16 CYS H 2.079 . 2.620 2.135 2.118 2.193 . 0 0 "[ . 1 . 2]" 2 32 1 1 ALA HA 1 2 PHE H 2.420 . 3.152 2.324 2.122 3.426 0.274 13 0 "[ . 1 . 2]" 2 33 1 14 ARG HA 1 15 VAL H 2.114 . 2.673 2.175 2.142 2.213 . 0 0 "[ . 1 . 2]" 2 34 1 10 ARG H 1 14 ARG HA 3.426 . 4.893 3.599 3.244 3.873 . 0 0 "[ . 1 . 2]" 2 35 1 14 ARG H 1 14 ARG HA 2.836 . 3.842 2.893 2.867 2.932 . 0 0 "[ . 1 . 2]" 2 36 1 9 TYR QD 1 14 ARG HA 3.216 . 4.508 3.541 2.535 3.960 . 0 0 "[ . 1 . 2]" 2 37 1 9 TYR HA 1 14 ARG HA 2.706 . 3.621 2.452 2.216 2.640 . 0 0 "[ . 1 . 2]" 2 38 1 12 ALA H 1 12 ALA HA 2.295 . 2.953 2.257 2.252 2.261 . 0 0 "[ . 1 . 2]" 2 39 1 12 ALA HA 1 13 VAL H 3.037 . 4.190 3.103 2.943 3.303 . 0 0 "[ . 1 . 2]" 2 40 1 9 TYR QD 1 12 ALA HA 2.939 . 4.018 2.392 2.161 2.827 . 0 0 "[ . 1 . 2]" 2 41 1 21 ASN H 1 21 ASN QB 3.188 . 4.073 2.681 2.266 3.012 . 0 0 "[ . 1 . 2]" 2 42 1 21 ASN QB 1 21 ASN HD21 3.359 . 4.241 2.212 2.117 2.713 . 0 0 "[ . 1 . 2]" 2 43 1 4 TRP HB2 1 5 ASN H 2.343 . 3.029 2.337 2.161 2.476 . 0 0 "[ . 1 . 2]" 2 44 1 4 TRP HB3 1 4 TRP HE3 2.547 . 3.358 2.610 2.507 2.700 . 0 0 "[ . 1 . 2]" 2 45 1 4 TRP HB2 1 4 TRP HD1 2.495 . 3.273 2.661 2.606 2.757 . 0 0 "[ . 1 . 2]" 2 46 1 17 HIS H 1 17 HIS HB2 3.057 . 4.225 2.871 2.727 3.014 . 0 0 "[ . 1 . 2]" 2 47 1 17 HIS HB2 1 18 ARG H 2.753 . 3.701 3.719 3.542 3.795 0.094 11 0 "[ . 1 . 2]" 2 48 1 17 HIS H 1 17 HIS HB3 2.896 . 3.944 3.762 3.714 3.817 . 0 0 "[ . 1 . 2]" 2 49 1 17 HIS HB3 1 18 ARG H 2.719 . 3.643 3.120 2.833 3.366 . 0 0 "[ . 1 . 2]" 2 50 1 4 TRP HH2 1 21 ASN QB 2.695 . 3.603 2.645 2.102 3.467 . 0 0 "[ . 1 . 2]" 2 51 1 21 ASN QB 1 21 ASN HD22 3.190 . 4.462 3.262 3.202 3.457 . 0 0 "[ . 1 . 2]" 2 52 1 11 ASN H 1 11 ASN HB3 3.295 . 4.652 4.083 4.040 4.122 . 0 0 "[ . 1 . 2]" 2 53 1 11 ASN HA 1 11 ASN HB3 2.497 . 3.276 2.485 2.391 2.556 . 0 0 "[ . 1 . 2]" 2 54 1 7 CYS H 1 7 CYS QB 2.451 . 3.202 2.331 2.173 2.495 . 0 0 "[ . 1 . 2]" 2 55 1 7 CYS QB 1 8 VAL H 3.144 . 3.626 3.447 3.307 3.523 . 0 0 "[ . 1 . 2]" 2 56 1 16 CYS H 1 16 CYS HB2 2.404 . 3.126 2.388 2.195 2.562 . 0 0 "[ . 1 . 2]" 2 57 1 20 CYS HB3 1 21 ASN H 2.594 . 3.435 2.744 2.206 3.506 0.071 16 0 "[ . 1 . 2]" 2 58 1 20 CYS HA 1 20 CYS HB3 2.592 . 3.432 2.473 2.389 2.985 . 0 0 "[ . 1 . 2]" 2 59 1 20 CYS H 1 20 CYS HB3 2.848 . 3.862 3.756 3.040 3.854 . 0 0 "[ . 1 . 2]" 2 60 1 3 CYS HB2 1 4 TRP H 3.053 . 4.218 3.891 3.698 4.254 0.036 10 0 "[ . 1 . 2]" 2 61 1 3 CYS H 1 3 CYS HB2 2.551 . 3.365 2.673 2.312 2.842 . 0 0 "[ . 1 . 2]" 2 62 1 20 CYS HB2 1 21 ASN H 2.993 . 4.112 3.725 3.158 4.095 . 0 0 "[ . 1 . 2]" 2 63 1 20 CYS H 1 20 CYS HB2 2.531 . 3.332 2.719 2.328 3.001 . 0 0 "[ . 1 . 2]" 2 64 1 11 ASN HA 1 11 ASN HB2 2.923 . 3.991 3.028 3.020 3.032 . 0 0 "[ . 1 . 2]" 2 65 1 11 ASN H 1 11 ASN HB2 3.171 . 4.428 3.581 3.507 3.731 . 0 0 "[ . 1 . 2]" 2 66 1 11 ASN HB2 1 11 ASN HD21 3.341 . 4.736 2.376 2.186 3.506 . 0 0 "[ . 1 . 2]" 2 67 1 9 TYR H 1 9 TYR HB2 2.344 . 3.031 2.241 2.155 2.349 . 0 0 "[ . 1 . 2]" 2 68 1 9 TYR HB2 1 9 TYR QD 2.394 . 3.110 2.433 2.325 2.627 . 0 0 "[ . 1 . 2]" 2 69 1 9 TYR HB3 1 10 ARG H 3.072 . 4.251 3.985 3.886 4.187 . 0 0 "[ . 1 . 2]" 2 70 1 9 TYR H 1 9 TYR HB3 2.544 . 3.353 3.314 2.941 3.471 0.118 4 0 "[ . 1 . 2]" 2 71 1 9 TYR HB3 1 12 ALA H 3.294 . 4.651 4.163 3.529 4.628 . 0 0 "[ . 1 . 2]" 2 72 1 9 TYR HB3 1 9 TYR QD 2.316 . 2.987 2.377 2.266 2.491 . 0 0 "[ . 1 . 2]" 2 73 1 9 TYR HB3 1 12 ALA HA 3.183 . 4.449 3.861 3.223 4.480 0.031 6 0 "[ . 1 . 2]" 2 74 1 9 TYR HA 1 9 TYR HB3 2.949 . 4.036 2.784 2.679 2.962 . 0 0 "[ . 1 . 2]" 2 75 1 5 ASN H 1 5 ASN QB 2.276 . 2.924 2.663 2.283 2.861 . 0 0 "[ . 1 . 2]" 2 76 1 5 ASN QB 1 5 ASN HD21 2.827 . 3.826 2.193 2.148 2.254 . 0 0 "[ . 1 . 2]" 2 77 1 5 ASN QB 1 5 ASN HD22 3.315 . 4.689 3.262 3.208 3.308 . 0 0 "[ . 1 . 2]" 2 78 1 16 CYS HB3 1 17 HIS H 2.576 . 3.405 3.447 3.347 3.507 0.102 10 0 "[ . 1 . 2]" 2 79 1 16 CYS HA 1 16 CYS HB3 2.486 . 3.259 2.656 2.451 2.916 . 0 0 "[ . 1 . 2]" 2 80 1 3 CYS HB3 1 4 TRP H 2.530 . 3.330 2.940 2.640 3.205 . 0 0 "[ . 1 . 2]" 2 81 1 3 CYS H 1 3 CYS HB3 3.093 . 4.289 3.765 3.538 3.864 . 0 0 "[ . 1 . 2]" 2 82 1 3 CYS HB3 1 18 ARG HE 3.392 . 4.830 3.280 2.505 4.879 0.049 5 0 "[ . 1 . 2]" 2 83 1 3 CYS HA 1 3 CYS HB3 2.495 . 3.273 2.432 2.383 2.658 . 0 0 "[ . 1 . 2]" 2 84 1 5 ASN QB 1 7 CYS QB 3.693 . 5.398 4.846 4.626 5.026 . 0 0 "[ . 1 . 2]" 2 85 1 5 ASN QB 1 6 VAL H 2.960 . 4.055 3.406 3.139 3.519 . 0 0 "[ . 1 . 2]" 2 86 1 7 CYS QB 1 16 CYS HA 3.346 . 4.746 3.750 3.335 3.981 . 0 0 "[ . 1 . 2]" 2 87 1 8 VAL H 1 8 VAL HB 3.054 . 4.220 2.571 2.499 2.676 . 0 0 "[ . 1 . 2]" 2 88 1 10 ARG H 1 13 VAL HB 3.308 . 4.676 3.716 3.280 4.779 0.103 2 0 "[ . 1 . 2]" 2 89 1 13 VAL HB 1 14 ARG H 2.918 . 3.982 4.067 3.996 4.121 0.139 9 0 "[ . 1 . 2]" 2 90 1 13 VAL H 1 13 VAL HB 2.385 . 3.096 2.676 2.561 2.911 . 0 0 "[ . 1 . 2]" 2 91 1 8 VAL H 1 15 VAL HB 3.268 . 4.603 4.675 4.614 4.787 0.184 6 0 "[ . 1 . 2]" 2 92 1 15 VAL HA 1 15 VAL HB 2.972 . 4.076 2.502 2.469 2.564 . 0 0 "[ . 1 . 2]" 2 93 1 15 VAL H 1 15 VAL HB 2.512 . 6.000 3.617 2.949 3.769 . 0 0 "[ . 1 . 2]" 2 94 1 15 VAL HB 1 16 CYS H 3.285 . 4.634 3.584 3.285 4.397 . 0 0 "[ . 1 . 2]" 2 95 1 10 ARG HB3 1 11 ASN H 3.230 . 4.534 4.217 4.066 4.327 . 0 0 "[ . 1 . 2]" 2 96 1 10 ARG H 1 10 ARG HB3 2.733 . 3.667 2.771 2.584 3.152 . 0 0 "[ . 1 . 2]" 2 97 1 6 VAL HB 1 17 HIS H 3.049 . 4.211 3.114 2.751 3.398 . 0 0 "[ . 1 . 2]" 2 98 1 14 ARG H 1 14 ARG HB3 2.249 . 2.881 2.533 2.385 2.656 . 0 0 "[ . 1 . 2]" 2 99 1 14 ARG HB3 1 14 ARG HE 3.095 . 4.293 2.959 1.888 4.559 0.266 6 0 "[ . 1 . 2]" 2 100 1 14 ARG HB3 1 14 ARG HD2 2.585 . 3.420 3.217 2.385 3.745 0.325 1 0 "[ . 1 . 2]" 2 101 1 9 TYR QE 1 14 ARG HB3 3.338 . 4.731 4.194 3.578 4.678 . 0 0 "[ . 1 . 2]" 2 102 1 10 ARG H 1 10 ARG HB2 2.667 . 3.556 3.133 2.808 3.816 0.260 13 0 "[ . 1 . 2]" 2 103 1 10 ARG QG 1 11 ASN H 3.059 . 4.229 3.323 2.881 4.023 . 0 0 "[ . 1 . 2]" 2 104 1 1 ALA MB 1 21 ASN H 2.769 . 3.728 3.449 2.750 3.790 0.062 8 0 "[ . 1 . 2]" 2 105 1 1 ALA MB 1 2 PHE H 2.507 . 3.293 2.851 1.721 3.312 0.019 3 0 "[ . 1 . 2]" 2 106 1 12 ALA H 1 12 ALA MB 2.382 . 3.091 2.917 2.880 2.951 . 0 0 "[ . 1 . 2]" 2 107 1 12 ALA HA 1 12 ALA MB 2.140 . 2.713 2.124 2.118 2.131 . 0 0 "[ . 1 . 2]" 2 108 1 1 ALA MB 1 20 CYS HB3 2.701 . 3.613 2.639 2.104 3.426 . 0 0 "[ . 1 . 2]" 2 109 1 10 ARG HB3 1 10 ARG QG 2.457 . 3.212 2.317 2.152 2.413 . 0 0 "[ . 1 . 2]" 2 110 1 10 ARG H 1 10 ARG QG 3.345 . 4.744 3.626 2.131 4.178 . 0 0 "[ . 1 . 2]" 2 111 1 10 ARG HE 1 10 ARG QG 3.425 . 4.891 2.448 2.239 3.156 . 0 0 "[ . 1 . 2]" 2 112 1 14 ARG HB2 1 15 VAL H 3.266 . 4.599 4.472 4.233 4.559 . 0 0 "[ . 1 . 2]" 2 113 1 14 ARG H 1 14 ARG HB2 2.380 . 3.088 2.630 2.454 2.909 . 0 0 "[ . 1 . 2]" 2 114 1 9 TYR QD 1 14 ARG HB2 3.033 . 4.183 3.392 2.054 4.061 . 0 0 "[ . 1 . 2]" 2 115 1 9 TYR QE 1 14 ARG HB2 2.767 . 3.724 2.842 2.130 3.389 . 0 0 "[ . 1 . 2]" 2 116 1 14 ARG HA 1 14 ARG HB2 2.624 . 3.485 2.498 2.410 2.569 . 0 0 "[ . 1 . 2]" 2 117 1 19 ARG H 1 19 ARG HG3 3.261 . 4.590 2.895 2.487 4.245 . 0 0 "[ . 1 . 2]" 2 118 1 19 ARG HG3 1 20 CYS H 3.029 . 4.176 3.657 3.252 3.867 . 0 0 "[ . 1 . 2]" 2 119 1 19 ARG HE 1 19 ARG HG3 3.013 . 4.148 3.595 3.572 3.669 . 0 0 "[ . 1 . 2]" 2 120 1 19 ARG HA 1 19 ARG HG3 3.115 . 4.328 3.562 3.259 3.624 . 0 0 "[ . 1 . 2]" 2 121 1 14 ARG H 1 14 ARG HG3 3.085 . 4.275 4.475 4.388 4.615 0.340 2 0 "[ . 1 . 2]" 2 122 1 14 ARG HB3 1 14 ARG HG3 2.416 . 3.146 2.995 2.978 3.007 . 0 0 "[ . 1 . 2]" 2 123 1 14 ARG HB2 1 14 ARG HG3 1.922 . 2.384 2.409 2.340 2.488 0.104 16 0 "[ . 1 . 2]" 2 124 1 14 ARG HG3 1 15 VAL H 3.069 . 4.247 3.822 3.099 4.144 . 0 0 "[ . 1 . 2]" 2 125 1 14 ARG HE 1 14 ARG HG3 3.265 . 4.598 3.137 2.376 3.778 . 0 0 "[ . 1 . 2]" 2 126 1 14 ARG HA 1 14 ARG HG3 2.909 . 3.967 2.527 2.395 2.579 . 0 0 "[ . 1 . 2]" 2 127 1 7 CYS QB 1 14 ARG HG3 2.829 . 3.830 2.565 2.245 3.111 . 0 0 "[ . 1 . 2]" 2 128 1 19 ARG HA 1 19 ARG HG2 3.108 . 4.315 4.176 3.829 4.241 . 0 0 "[ . 1 . 2]" 2 129 1 19 ARG H 1 19 ARG HG2 3.223 . 4.522 3.676 3.356 4.601 0.079 3 0 "[ . 1 . 2]" 2 130 1 19 ARG HG2 1 20 CYS H 3.232 . 4.538 4.580 4.542 4.668 0.130 10 0 "[ . 1 . 2]" 2 131 1 19 ARG HE 1 19 ARG HG2 3.013 . 4.148 2.435 2.345 2.746 . 0 0 "[ . 1 . 2]" 2 132 1 13 VAL HB 1 13 VAL MG2 2.171 . 2.760 2.129 2.122 2.131 . 0 0 "[ . 1 . 2]" 2 133 1 8 VAL HB 1 8 VAL MG2 2.084 . 2.627 2.128 2.125 2.130 . 0 0 "[ . 1 . 2]" 2 134 1 13 VAL MG1 1 14 ARG H 2.266 . 2.908 2.658 2.467 3.361 0.453 2 0 "[ . 1 . 2]" 2 135 1 19 ARG HB2 1 19 ARG HE 2.517 . 3.309 2.500 1.890 2.828 . 0 0 "[ . 1 . 2]" 2 136 1 13 VAL HB 1 13 VAL MG1 2.154 . 2.734 2.125 2.118 2.128 . 0 0 "[ . 1 . 2]" 2 137 1 7 CYS QB 1 14 ARG HG2 2.521 . 3.316 2.615 2.143 3.121 . 0 0 "[ . 1 . 2]" 2 138 1 15 VAL HB 1 15 VAL QG 2.174 . 2.688 1.894 1.886 1.898 . 0 0 "[ . 1 . 2]" 2 139 1 8 VAL H 1 15 VAL QG 2.213 . 2.825 2.732 2.468 2.856 0.031 14 0 "[ . 1 . 2]" 2 140 1 8 VAL MG1 1 10 ARG HB3 2.834 . 3.838 3.433 2.404 3.901 0.063 10 0 "[ . 1 . 2]" 2 141 1 8 VAL MG1 1 10 ARG HB2 2.728 . 3.658 2.774 2.190 3.946 0.288 1 0 "[ . 1 . 2]" 2 142 1 8 VAL MG1 1 10 ARG QG 2.849 . 3.863 3.656 2.950 3.833 . 0 0 "[ . 1 . 2]" 2 143 1 11 ASN HB2 1 11 ASN HD22 3.778 . 5.562 3.545 3.459 4.061 . 0 0 "[ . 1 . 2]" 2 144 1 9 TYR HA 1 15 VAL H 3.868 . 5.739 3.575 3.399 3.765 . 0 0 "[ . 1 . 2]" 2 145 1 4 TRP H 1 20 CYS HA 3.491 . 5.014 3.516 3.295 3.671 . 0 0 "[ . 1 . 2]" 2 146 1 2 PHE QD 1 3 CYS H 3.558 . 5.140 3.509 3.077 4.088 . 0 0 "[ . 1 . 2]" 2 147 1 3 CYS H 1 4 TRP HE3 3.976 . 5.952 4.227 3.934 5.120 . 0 0 "[ . 1 . 2]" 2 148 1 7 CYS HA 1 15 VAL H 3.806 . 5.617 4.204 3.762 4.537 . 0 0 "[ . 1 . 2]" 2 149 1 2 PHE H 1 3 CYS H 3.888 . 5.778 4.373 3.532 4.545 . 0 0 "[ . 1 . 2]" 2 150 1 4 TRP H 1 4 TRP HD1 3.979 . 5.958 4.651 4.155 4.765 . 0 0 "[ . 1 . 2]" 2 151 1 4 TRP H 1 4 TRP HZ3 4.000 . 6.000 4.825 4.428 5.115 . 0 0 "[ . 1 . 2]" 2 152 1 4 TRP HH2 1 21 ASN H 4.191 . 6.387 4.597 4.064 5.437 . 0 0 "[ . 1 . 2]" 2 153 1 9 TYR QD 1 12 ALA H 3.995 . 5.990 3.756 3.330 4.093 . 0 0 "[ . 1 . 2]" 2 154 1 9 TYR QD 1 15 VAL H 4.192 . 6.388 5.139 4.429 5.488 . 0 0 "[ . 1 . 2]" 2 155 1 9 TYR QD 1 10 ARG H 3.617 . 5.252 4.212 3.967 4.446 . 0 0 "[ . 1 . 2]" 2 156 1 9 TYR QD 1 14 ARG H 3.612 . 5.243 4.400 3.739 4.903 . 0 0 "[ . 1 . 2]" 2 157 1 5 ASN H 1 5 ASN HD22 3.880 . 5.762 4.149 3.070 5.241 . 0 0 "[ . 1 . 2]" 2 158 1 9 TYR QE 1 14 ARG H 3.661 . 5.336 4.039 3.259 4.683 . 0 0 "[ . 1 . 2]" 2 159 1 4 TRP HE3 1 21 ASN H 4.066 . 6.132 4.391 4.043 5.070 . 0 0 "[ . 1 . 2]" 2 160 1 2 PHE H 1 2 PHE QD 4.351 . 6.717 4.143 3.125 4.404 . 0 0 "[ . 1 . 2]" 2 161 1 5 ASN H 1 5 ASN HD21 3.767 . 5.541 3.800 2.225 4.907 . 0 0 "[ . 1 . 2]" 2 162 1 13 VAL H 1 14 ARG H 3.625 . 5.268 4.389 4.250 4.490 . 0 0 "[ . 1 . 2]" 2 163 1 3 CYS H 1 4 TRP H 3.898 . 5.797 4.455 4.399 4.526 . 0 0 "[ . 1 . 2]" 2 164 1 20 CYS H 1 21 ASN H 3.459 . 4.955 4.426 4.325 4.522 . 0 0 "[ . 1 . 2]" 2 165 1 19 ARG H 1 20 CYS H 3.722 . 5.454 4.483 4.373 4.532 . 0 0 "[ . 1 . 2]" 2 166 1 14 ARG H 1 15 VAL H 3.535 . 5.097 4.246 4.092 4.524 . 0 0 "[ . 1 . 2]" 2 167 1 10 ARG H 1 12 ALA H 3.396 . 4.838 4.109 3.967 4.221 . 0 0 "[ . 1 . 2]" 2 168 1 4 TRP H 1 5 ASN H 3.796 . 5.597 4.385 4.357 4.413 . 0 0 "[ . 1 . 2]" 2 169 1 10 ARG H 1 11 ASN H 3.482 . 4.997 4.246 4.099 4.349 . 0 0 "[ . 1 . 2]" 2 170 1 15 VAL H 1 16 CYS H 3.265 . 4.598 4.314 4.151 4.433 . 0 0 "[ . 1 . 2]" 2 171 1 8 VAL H 1 14 ARG HA 3.863 . 5.729 4.280 4.055 4.577 . 0 0 "[ . 1 . 2]" 2 172 1 3 CYS HA 1 4 TRP HZ3 3.757 . 5.522 4.102 3.594 4.972 . 0 0 "[ . 1 . 2]" 2 173 1 4 TRP HE3 1 20 CYS HA 3.829 . 5.662 3.861 3.414 4.420 . 0 0 "[ . 1 . 2]" 2 174 1 4 TRP HZ3 1 20 CYS HA 3.615 . 5.248 3.694 2.980 4.498 . 0 0 "[ . 1 . 2]" 2 175 1 19 ARG HD2 1 20 CYS H 3.564 . 5.152 4.065 3.680 4.214 . 0 0 "[ . 1 . 2]" 2 176 1 2 PHE H 1 20 CYS HB3 3.773 . 5.553 4.293 3.202 5.557 0.004 16 0 "[ . 1 . 2]" 2 177 1 3 CYS HB3 1 19 ARG H 3.435 . 4.910 4.297 3.907 4.765 . 0 0 "[ . 1 . 2]" 2 178 1 6 VAL H 1 16 CYS HB3 3.359 . 4.770 4.436 4.110 4.789 0.019 9 0 "[ . 1 . 2]" 2 179 1 9 TYR HB2 1 10 ARG H 3.446 . 4.930 4.593 4.556 4.636 . 0 0 "[ . 1 . 2]" 2 180 1 7 CYS QB 1 15 VAL H 3.588 . 5.197 4.506 4.116 4.867 . 0 0 "[ . 1 . 2]" 2 181 1 5 ASN QB 1 17 HIS H 3.809 . 5.622 4.152 3.871 4.455 . 0 0 "[ . 1 . 2]" 2 182 1 8 VAL HB 1 15 VAL H 4.111 . 6.224 3.760 3.453 3.967 . 0 0 "[ . 1 . 2]" 2 183 1 8 VAL HB 1 10 ARG H 4.086 . 6.173 4.587 4.500 4.713 . 0 0 "[ . 1 . 2]" 2 184 1 4 TRP HE1 1 6 VAL HB 3.704 . 5.419 4.707 4.446 4.803 . 0 0 "[ . 1 . 2]" 2 185 1 4 TRP H 1 19 ARG HG2 3.946 . 5.892 4.894 4.473 5.475 . 0 0 "[ . 1 . 2]" 2 186 1 4 TRP HE1 1 19 ARG HG3 3.629 . 5.275 4.042 3.213 4.312 . 0 0 "[ . 1 . 2]" 2 187 1 11 ASN HB2 1 13 VAL H 3.515 . 5.059 3.511 3.158 4.119 . 0 0 "[ . 1 . 2]" 2 188 1 9 TYR HB3 1 13 VAL H 3.748 . 5.504 4.908 4.333 5.300 . 0 0 "[ . 1 . 2]" 2 189 1 3 CYS HB2 1 18 ARG HE 3.484 . 5.001 3.362 2.524 5.048 0.047 4 0 "[ . 1 . 2]" 2 190 1 7 CYS QB 1 14 ARG HE 3.865 . 5.733 3.974 2.080 5.038 . 0 0 "[ . 1 . 2]" 2 191 1 12 ALA MB 1 13 VAL H 2.680 . 3.578 3.492 3.292 3.614 0.036 2 0 "[ . 1 . 2]" 2 192 1 10 ARG QG 1 11 ASN HD21 3.737 . 5.483 3.169 1.867 4.222 0.124 2 0 "[ . 1 . 2]" 2 193 1 10 ARG HB3 1 11 ASN HD21 3.893 . 5.788 4.852 3.496 6.121 0.333 7 0 "[ . 1 . 2]" 2 194 1 10 ARG HB3 1 13 VAL H 3.639 . 5.294 4.646 4.304 5.609 0.315 1 0 "[ . 1 . 2]" 2 195 1 4 TRP HD1 1 6 VAL HB 3.511 . 5.052 5.098 4.742 5.186 0.134 5 0 "[ . 1 . 2]" 2 196 1 10 ARG HB3 1 11 ASN HD22 3.902 . 5.805 5.508 4.881 6.034 0.229 7 0 "[ . 1 . 2]" 2 197 1 10 ARG QG 1 11 ASN HD22 3.915 . 5.831 3.449 2.609 4.139 . 0 0 "[ . 1 . 2]" 2 198 1 9 TYR QE 1 12 ALA MB 3.005 . 4.134 3.760 2.697 4.239 0.105 3 0 "[ . 1 . 2]" 2 199 1 4 TRP HZ2 1 19 ARG HG3 3.443 . 4.925 3.808 2.572 4.338 . 0 0 "[ . 1 . 2]" 2 200 1 2 PHE QE 1 19 ARG HG3 4.213 . 6.432 6.494 6.452 6.545 0.113 3 0 "[ . 1 . 2]" 2 201 1 4 TRP HZ2 1 19 ARG HG2 3.411 . 4.865 3.512 2.507 4.055 . 0 0 "[ . 1 . 2]" 2 202 1 14 ARG HB2 1 14 ARG HE 3.428 . 4.897 3.274 2.164 4.516 . 0 0 "[ . 1 . 2]" 2 203 1 4 TRP HH2 1 19 ARG HG3 3.637 . 5.290 4.349 3.461 4.808 . 0 0 "[ . 1 . 2]" 2 204 1 9 TYR QD 1 14 ARG HG3 3.798 . 5.602 3.249 2.548 3.746 . 0 0 "[ . 1 . 2]" 2 205 1 9 TYR QE 1 14 ARG HG3 3.534 . 5.095 3.463 2.743 4.386 . 0 0 "[ . 1 . 2]" 2 206 1 4 TRP HH2 1 19 ARG HG2 3.615 . 5.249 4.776 4.426 5.100 . 0 0 "[ . 1 . 2]" 2 207 1 11 ASN HB3 1 13 VAL H 3.675 . 5.363 4.465 4.019 4.901 . 0 0 "[ . 1 . 2]" 2 208 1 3 CYS HB3 1 20 CYS HA 3.397 . 4.840 3.619 3.310 4.421 . 0 0 "[ . 1 . 2]" 2 209 1 10 ARG HA 1 10 ARG QG 3.864 . 5.730 2.712 2.316 3.341 . 0 0 "[ . 1 . 2]" 2 210 1 4 TRP HD1 1 6 VAL HA 3.628 . 5.274 3.344 3.079 3.653 . 0 0 "[ . 1 . 2]" 2 211 1 9 TYR QE 1 12 ALA HA 4.042 . 6.084 3.438 2.134 4.081 . 0 0 "[ . 1 . 2]" 2 212 1 19 ARG HA 1 20 CYS HB2 3.478 . 4.990 4.532 4.004 4.696 . 0 0 "[ . 1 . 2]" 2 213 1 7 CYS QB 1 14 ARG HB3 3.835 . 5.674 4.801 4.469 5.097 . 0 0 "[ . 1 . 2]" 2 214 1 8 VAL HB 1 15 VAL HB 3.874 . 5.750 4.890 4.613 5.341 . 0 0 "[ . 1 . 2]" 2 215 1 9 TYR HB2 1 12 ALA HA 3.696 . 5.403 5.381 4.934 5.522 0.119 14 0 "[ . 1 . 2]" 2 216 1 7 CYS QB 1 14 ARG HA 4.094 . 6.189 4.355 4.174 4.834 . 0 0 "[ . 1 . 2]" 2 217 1 7 CYS QB 1 14 ARG HB2 3.618 . 5.254 4.750 4.525 5.117 . 0 0 "[ . 1 . 2]" 2 218 1 10 ARG QG 1 11 ASN HB2 3.700 . 5.412 3.560 3.291 3.874 . 0 0 "[ . 1 . 2]" 2 219 1 6 VAL HB 1 17 HIS HB3 3.438 . 4.915 4.653 4.337 4.946 0.031 17 0 "[ . 1 . 2]" 2 220 1 4 TRP HB2 1 5 ASN QB 3.674 . 5.361 4.738 4.322 4.981 . 0 0 "[ . 1 . 2]" 2 221 1 9 TYR H 1 10 ARG H 3.413 . 4.869 4.130 4.071 4.182 . 0 0 "[ . 1 . 2]" 2 222 1 8 VAL MG2 1 17 HIS HE1 2.416 . 3.146 2.286 2.046 2.789 . 0 0 "[ . 1 . 2]" 2 223 1 15 VAL QG 1 17 HIS HE1 2.574 . 3.402 3.057 2.802 3.368 . 0 0 "[ . 1 . 2]" 2 224 1 6 VAL HB 1 17 HIS HE1 3.364 . 4.779 4.801 4.581 4.844 0.065 8 0 "[ . 1 . 2]" 2 225 1 15 VAL QG 1 17 HIS HD2 2.667 . 3.556 3.341 2.264 3.557 0.001 9 0 "[ . 1 . 2]" 2 226 1 17 HIS HB2 1 17 HIS HD2 3.145 . 4.381 3.974 3.963 3.983 . 0 0 "[ . 1 . 2]" 2 227 1 9 TYR HA 1 9 TYR QD 3.792 . 5.590 2.838 2.278 3.024 . 0 0 "[ . 1 . 2]" 2 228 1 7 CYS HA 1 16 CYS HB3 3.343 . 4.740 4.086 3.667 4.394 . 0 0 "[ . 1 . 2]" 2 229 1 19 ARG HB3 1 20 CYS H 3.332 . 4.720 4.054 3.936 4.381 . 0 0 "[ . 1 . 2]" 2 230 1 19 ARG HB2 1 20 CYS H 3.187 . 4.457 2.895 2.583 4.161 . 0 0 "[ . 1 . 2]" 2 231 1 13 VAL H 1 13 VAL MG2 2.563 . 3.384 2.540 2.257 3.941 0.557 2 1 "[ + . 1 . 2]" 2 232 1 13 VAL H 1 13 VAL MG1 3.284 . 4.632 3.787 2.408 3.912 . 0 0 "[ . 1 . 2]" 2 233 1 8 VAL MG1 1 9 TYR H 3.022 . 4.163 2.556 2.456 2.619 . 0 0 "[ . 1 . 2]" 2 234 1 8 VAL MG1 1 10 ARG H 3.237 . 4.547 3.431 3.281 3.587 . 0 0 "[ . 1 . 2]" 2 235 1 10 ARG HB2 1 13 VAL HB 4.472 . 6.972 5.522 4.940 7.025 0.053 2 0 "[ . 1 . 2]" 2 236 1 10 ARG HB3 1 13 VAL HB 4.545 . 7.127 4.445 3.466 6.081 . 0 0 "[ . 1 . 2]" 2 237 1 14 ARG HA 1 15 VAL HB 4.065 . 6.131 5.594 4.380 5.832 . 0 0 "[ . 1 . 2]" 2 238 1 6 VAL H 1 6 VAL HB 2.424 . 3.158 2.593 2.504 2.709 . 0 0 "[ . 1 . 2]" 2 239 1 10 ARG H 1 14 ARG H 3.909 . 5.819 4.901 4.723 5.126 . 0 0 "[ . 1 . 2]" 2 240 1 4 TRP H 1 19 ARG HG3 3.731 . 5.471 3.313 2.873 4.401 . 0 0 "[ . 1 . 2]" 2 241 1 11 ASN HB2 1 12 ALA H 3.566 . 5.156 4.174 4.026 4.332 . 0 0 "[ . 1 . 2]" 2 242 1 11 ASN HB3 1 12 ALA H 3.411 . 4.865 4.441 4.390 4.514 . 0 0 "[ . 1 . 2]" 2 243 1 8 VAL HB 1 9 TYR H 2.909 . 3.967 4.082 4.049 4.116 0.149 15 0 "[ . 1 . 2]" 2 244 1 2 PHE QE 1 4 TRP HB3 2.798 . 3.777 2.704 2.172 3.785 0.008 11 0 "[ . 1 . 2]" 2 245 1 13 VAL HA 1 13 VAL MG2 2.868 . 3.896 2.456 2.243 2.503 . 0 0 "[ . 1 . 2]" 2 246 1 15 VAL HA 1 15 VAL QG 3.109 . 3.989 2.245 2.199 2.278 . 0 0 "[ . 1 . 2]" 2 247 1 14 ARG HA 1 14 ARG HG2 2.891 . 3.936 2.990 2.729 3.252 . 0 0 "[ . 1 . 2]" 2 248 1 9 TYR QD 1 13 VAL HA 3.500 . 5.031 4.511 3.837 5.005 . 0 0 "[ . 1 . 2]" 2 249 1 9 TYR QE 1 13 VAL HA 4.140 . 6.282 4.382 3.703 4.938 . 0 0 "[ . 1 . 2]" 2 250 1 9 TYR QE 1 14 ARG HA 3.869 . 5.741 4.270 4.039 4.600 . 0 0 "[ . 1 . 2]" 2 251 1 8 VAL HA 1 9 TYR QD 3.794 . 5.593 4.607 4.006 5.318 . 0 0 "[ . 1 . 2]" 2 stop_ save_ save_distance_constraint_statistics_3 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 3 _Distance_constraint_stats_list.Constraint_count 7 _Distance_constraint_stats_list.Viol_count 10 _Distance_constraint_stats_list.Viol_total 3.354 _Distance_constraint_stats_list.Viol_max 0.052 _Distance_constraint_stats_list.Viol_rms 0.0056 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0012 _Distance_constraint_stats_list.Viol_average_violations_only 0.0168 _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 4 TRP 0.000 0.000 . 0 "[ . 1 . 2]" 1 6 VAL 0.164 0.052 20 0 "[ . 1 . 2]" 1 8 VAL 0.004 0.004 20 0 "[ . 1 . 2]" 1 10 ARG 0.000 0.000 . 0 "[ . 1 . 2]" 1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 15 VAL 0.004 0.004 20 0 "[ . 1 . 2]" 1 17 HIS 0.164 0.052 20 0 "[ . 1 . 2]" 1 19 ARG 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 6 VAL H 1 17 HIS O 2.200 . 2.700 1.784 1.678 2.055 0.052 20 0 "[ . 1 . 2]" 3 2 1 8 VAL H 1 15 VAL O 2.200 . 2.700 1.812 1.726 1.983 0.004 20 0 "[ . 1 . 2]" 3 3 1 10 ARG O 1 13 VAL H 2.200 . 2.700 2.119 1.819 2.603 . 0 0 "[ . 1 . 2]" 3 4 1 8 VAL O 1 15 VAL H 2.200 . 2.700 1.864 1.753 2.011 . 0 0 "[ . 1 . 2]" 3 5 1 6 VAL O 1 17 HIS H 2.200 . 2.700 1.852 1.747 1.947 . 0 0 "[ . 1 . 2]" 3 6 1 4 TRP O 1 19 ARG H 2.200 . 2.700 2.025 1.857 2.269 . 0 0 "[ . 1 . 2]" 3 7 1 4 TRP H 1 19 ARG O 2.200 . 2.700 1.907 1.744 2.079 . 0 0 "[ . 1 . 2]" 3 stop_ save_
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