NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
375900 | 1f8z | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1f8z 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 543 _Distance_constraint_stats_list.Viol_count 2310 _Distance_constraint_stats_list.Viol_total 3915.420 _Distance_constraint_stats_list.Viol_max 0.284 _Distance_constraint_stats_list.Viol_rms 0.0450 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0180 _Distance_constraint_stats_list.Viol_average_violations_only 0.0847 _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 2 THR 2.343 0.067 19 0 "[ . 1 . 2]" 1 3 CYS 10.777 0.197 17 0 "[ . 1 . 2]" 1 4 ARG 9.414 0.213 16 0 "[ . 1 . 2]" 1 5 PRO 3.699 0.194 8 0 "[ . 1 . 2]" 1 6 ASP 8.971 0.194 8 0 "[ . 1 . 2]" 1 7 GLU 6.264 0.150 10 0 "[ . 1 . 2]" 1 8 PHE 11.229 0.171 15 0 "[ . 1 . 2]" 1 9 GLN 10.290 0.194 10 0 "[ . 1 . 2]" 1 10 CYS 18.743 0.251 8 0 "[ . 1 . 2]" 1 11 SER 5.433 0.157 14 0 "[ . 1 . 2]" 1 12 ASP 8.212 0.168 15 0 "[ . 1 . 2]" 1 13 GLY 3.890 0.184 9 0 "[ . 1 . 2]" 1 14 ASN 5.142 0.138 7 0 "[ . 1 . 2]" 1 15 CYS 4.809 0.165 2 0 "[ . 1 . 2]" 1 16 ILE 4.987 0.100 1 0 "[ . 1 . 2]" 1 17 HIS 6.807 0.216 17 0 "[ . 1 . 2]" 1 18 GLY 4.829 0.188 14 0 "[ . 1 . 2]" 1 19 SER 4.235 0.192 1 0 "[ . 1 . 2]" 1 20 ARG 10.593 0.218 2 0 "[ . 1 . 2]" 1 21 GLN 5.701 0.129 2 0 "[ . 1 . 2]" 1 22 CYS 6.779 0.186 11 0 "[ . 1 . 2]" 1 23 ASP 2.295 0.098 6 0 "[ . 1 . 2]" 1 24 ARG 7.372 0.162 10 0 "[ . 1 . 2]" 1 25 GLU 4.155 0.162 10 0 "[ . 1 . 2]" 1 26 TYR 2.519 0.155 17 0 "[ . 1 . 2]" 1 27 ASP 9.987 0.200 16 0 "[ . 1 . 2]" 1 28 CYS 6.651 0.200 16 0 "[ . 1 . 2]" 1 29 LYS 3.831 0.128 11 0 "[ . 1 . 2]" 1 30 ASP 9.408 0.189 10 0 "[ . 1 . 2]" 1 31 MET 1.121 0.082 7 0 "[ . 1 . 2]" 1 32 SER 2.309 0.076 2 0 "[ . 1 . 2]" 1 33 ASP 5.165 0.166 15 0 "[ . 1 . 2]" 1 34 GLU 7.804 0.241 5 0 "[ . 1 . 2]" 1 35 VAL 12.507 0.284 6 0 "[ . 1 . 2]" 1 36 GLY 7.602 0.158 5 0 "[ . 1 . 2]" 1 37 CYS 9.408 0.241 4 0 "[ . 1 . 2]" 1 38 VAL 2.315 0.068 8 0 "[ . 1 . 2]" 1 39 ASN 1.235 0.068 8 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 2 THR H 1 2 THR HB 0.000 . 2.960 2.981 2.965 3.000 0.040 8 0 "[ . 1 . 2]" 1 2 1 2 THR HA 1 2 THR MG 0.000 . 3.580 2.221 2.193 2.245 . 0 0 "[ . 1 . 2]" 1 3 1 2 THR HA 1 3 CYS H 0.000 . 2.400 2.455 2.429 2.467 0.067 19 0 "[ . 1 . 2]" 1 4 1 2 THR HB 1 3 CYS H 0.000 . 2.800 2.841 2.828 2.863 0.063 8 0 "[ . 1 . 2]" 1 5 1 2 THR MG 1 3 CYS H 0.000 . 4.360 1.892 1.859 1.945 . 0 0 "[ . 1 . 2]" 1 6 1 2 THR MG 1 3 CYS HA 0.000 . 7.000 4.456 4.401 4.507 . 0 0 "[ . 1 . 2]" 1 7 1 3 CYS H 1 3 CYS HA 0.000 . 2.800 2.863 2.859 2.866 0.066 15 0 "[ . 1 . 2]" 1 8 1 3 CYS H 1 3 CYS HB2 0.000 . 3.140 2.563 2.505 2.591 . 0 0 "[ . 1 . 2]" 1 9 1 3 CYS H 1 3 CYS QB 0.000 . 2.750 2.490 2.443 2.512 . 0 0 "[ . 1 . 2]" 1 10 1 3 CYS H 1 3 CYS HB3 0.000 . 3.240 3.380 3.374 3.396 0.156 18 0 "[ . 1 . 2]" 1 11 1 3 CYS H 1 4 ARG H 0.000 . 6.000 4.444 4.423 4.454 . 0 0 "[ . 1 . 2]" 1 12 1 3 CYS H 1 9 GLN HB2 0.000 . 6.000 4.350 3.701 5.470 . 0 0 "[ . 1 . 2]" 1 13 1 3 CYS HA 1 3 CYS HB2 0.000 . 2.650 2.837 2.833 2.847 0.197 17 0 "[ . 1 . 2]" 1 14 1 3 CYS HA 1 3 CYS QB 0.000 . 2.400 2.091 2.074 2.124 . 0 0 "[ . 1 . 2]" 1 15 1 3 CYS HA 1 3 CYS HB3 0.000 . 2.650 2.153 2.133 2.192 . 0 0 "[ . 1 . 2]" 1 16 1 3 CYS HA 1 4 ARG H 0.000 . 2.400 2.434 2.422 2.448 0.048 20 0 "[ . 1 . 2]" 1 17 1 3 CYS HA 1 4 ARG QB 0.000 . 7.000 4.139 4.075 4.187 . 0 0 "[ . 1 . 2]" 1 18 1 3 CYS HA 1 7 GLU QB 0.000 . 7.000 3.690 3.601 3.898 . 0 0 "[ . 1 . 2]" 1 19 1 3 CYS HA 1 7 GLU QG 0.000 . 6.380 5.008 4.897 5.197 . 0 0 "[ . 1 . 2]" 1 20 1 3 CYS HA 1 15 CYS HB2 0.000 . 5.500 4.287 4.047 4.733 . 0 0 "[ . 1 . 2]" 1 21 1 3 CYS HA 1 15 CYS HB3 0.000 . 6.000 4.168 3.814 4.840 . 0 0 "[ . 1 . 2]" 1 22 1 3 CYS QB 1 4 ARG H 0.000 . 2.530 2.314 2.272 2.341 . 0 0 "[ . 1 . 2]" 1 23 1 3 CYS QB 1 5 PRO HA 0.000 . 6.380 5.457 5.370 5.542 . 0 0 "[ . 1 . 2]" 1 24 1 3 CYS QB 1 7 GLU H 0.000 . 4.670 4.170 4.052 4.258 . 0 0 "[ . 1 . 2]" 1 25 1 3 CYS QB 1 7 GLU QB 0.000 . 4.220 2.028 1.909 2.205 . 0 0 "[ . 1 . 2]" 1 26 1 3 CYS QB 1 7 GLU QG 0.000 . 5.500 3.544 3.456 3.682 . 0 0 "[ . 1 . 2]" 1 27 1 3 CYS QB 1 9 GLN HB2 0.000 . 4.400 3.640 3.340 3.991 . 0 0 "[ . 1 . 2]" 1 28 1 3 CYS QB 1 15 CYS QB 0.000 . 4.140 2.419 2.222 2.748 . 0 0 "[ . 1 . 2]" 1 29 1 3 CYS HB2 1 4 ARG H 0.000 . 2.930 2.948 2.936 2.981 0.051 18 0 "[ . 1 . 2]" 1 30 1 3 CYS HB2 1 15 CYS HB2 0.000 . 5.330 4.837 4.457 5.172 . 0 0 "[ . 1 . 2]" 1 31 1 3 CYS HB2 1 15 CYS HB3 0.000 . 5.330 3.837 3.638 4.260 . 0 0 "[ . 1 . 2]" 1 32 1 3 CYS HB3 1 4 ARG H 0.000 . 2.930 2.420 2.356 2.458 . 0 0 "[ . 1 . 2]" 1 33 1 3 CYS HB3 1 15 CYS HB2 0.000 . 5.330 3.383 3.196 3.667 . 0 0 "[ . 1 . 2]" 1 34 1 3 CYS HB3 1 15 CYS HB3 0.000 . 5.330 2.536 2.285 2.983 . 0 0 "[ . 1 . 2]" 1 35 1 4 ARG H 1 4 ARG HA 0.000 . 2.770 2.793 2.775 2.821 0.051 6 0 "[ . 1 . 2]" 1 36 1 4 ARG H 1 4 ARG HB2 0.000 . 2.860 1.881 1.871 1.892 . 0 0 "[ . 1 . 2]" 1 37 1 4 ARG H 1 4 ARG QB 0.000 . 2.500 1.870 1.860 1.880 . 0 0 "[ . 1 . 2]" 1 38 1 4 ARG H 1 4 ARG HB3 0.000 . 3.110 3.276 3.266 3.286 0.176 16 0 "[ . 1 . 2]" 1 39 1 4 ARG H 1 4 ARG HG2 0.000 . 3.550 3.434 3.257 3.566 0.016 20 0 "[ . 1 . 2]" 1 40 1 4 ARG H 1 4 ARG QG 0.000 . 2.940 2.630 2.489 2.743 . 0 0 "[ . 1 . 2]" 1 41 1 4 ARG H 1 4 ARG HG3 0.000 . 3.550 2.744 2.541 2.952 . 0 0 "[ . 1 . 2]" 1 42 1 4 ARG H 1 5 PRO QD 0.000 . 6.380 4.320 4.308 4.329 . 0 0 "[ . 1 . 2]" 1 43 1 4 ARG H 1 7 GLU H 0.000 . 4.720 3.805 3.729 3.868 . 0 0 "[ . 1 . 2]" 1 44 1 4 ARG H 1 7 GLU QB 0.000 . 3.990 2.064 2.014 2.241 . 0 0 "[ . 1 . 2]" 1 45 1 4 ARG H 1 15 CYS QB 0.000 . 6.380 4.329 4.094 4.733 . 0 0 "[ . 1 . 2]" 1 46 1 4 ARG HA 1 4 ARG HB2 0.000 . 2.650 2.855 2.849 2.863 0.213 16 0 "[ . 1 . 2]" 1 47 1 4 ARG HA 1 4 ARG HB3 0.000 . 2.650 2.640 2.608 2.660 0.010 9 0 "[ . 1 . 2]" 1 48 1 4 ARG HA 1 4 ARG HG2 0.000 . 3.210 2.119 2.049 2.238 . 0 0 "[ . 1 . 2]" 1 49 1 4 ARG HA 1 4 ARG QG 0.000 . 2.980 2.080 2.028 2.166 . 0 0 "[ . 1 . 2]" 1 50 1 4 ARG HA 1 4 ARG HG3 0.000 . 3.210 3.071 2.866 3.247 0.037 11 0 "[ . 1 . 2]" 1 51 1 4 ARG QB 1 5 PRO QD 0.000 . 5.270 2.130 2.079 2.177 . 0 0 "[ . 1 . 2]" 1 52 1 4 ARG QB 1 6 ASP H 0.000 . 3.190 2.385 2.331 2.464 . 0 0 "[ . 1 . 2]" 1 53 1 4 ARG QB 1 7 GLU H 0.000 . 4.330 2.628 2.567 2.722 . 0 0 "[ . 1 . 2]" 1 54 1 4 ARG HB2 1 6 ASP H 0.000 . 3.670 3.684 3.640 3.699 0.029 9 0 "[ . 1 . 2]" 1 55 1 4 ARG HB3 1 6 ASP H 0.000 . 3.670 2.415 2.356 2.502 . 0 0 "[ . 1 . 2]" 1 56 1 4 ARG QG 1 5 PRO QD 0.000 . 8.000 2.866 2.684 3.056 . 0 0 "[ . 1 . 2]" 1 57 1 4 ARG HG2 1 5 PRO HD2 0.000 . 6.410 3.249 2.995 3.550 . 0 0 "[ . 1 . 2]" 1 58 1 4 ARG HG2 1 5 PRO HD3 0.000 . 6.410 3.345 3.152 3.530 . 0 0 "[ . 1 . 2]" 1 59 1 4 ARG HG3 1 5 PRO HD2 0.000 . 6.410 4.369 4.276 4.465 . 0 0 "[ . 1 . 2]" 1 60 1 4 ARG HG3 1 5 PRO HD3 0.000 . 6.410 4.766 4.598 4.923 . 0 0 "[ . 1 . 2]" 1 61 1 5 PRO HA 1 6 ASP H 0.000 . 3.100 3.285 3.274 3.294 0.194 8 0 "[ . 1 . 2]" 1 62 1 5 PRO HA 1 7 GLU H 0.000 . 6.000 3.846 3.805 3.924 . 0 0 "[ . 1 . 2]" 1 63 1 5 PRO QB 1 6 ASP H 0.000 . 3.830 3.157 3.121 3.240 . 0 0 "[ . 1 . 2]" 1 64 1 5 PRO HB2 1 6 ASP H 0.000 . 4.570 3.272 3.226 3.370 . 0 0 "[ . 1 . 2]" 1 65 1 5 PRO HB3 1 6 ASP H 0.000 . 4.570 4.150 4.124 4.199 . 0 0 "[ . 1 . 2]" 1 66 1 5 PRO QD 1 6 ASP H 0.000 . 4.240 2.441 2.360 2.511 . 0 0 "[ . 1 . 2]" 1 67 1 5 PRO HG2 1 6 ASP H 0.000 . 6.000 3.244 3.140 3.358 . 0 0 "[ . 1 . 2]" 1 68 1 5 PRO HG3 1 6 ASP H 0.000 . 5.500 4.271 4.204 4.350 . 0 0 "[ . 1 . 2]" 1 69 1 6 ASP H 1 6 ASP HA 0.000 . 2.720 2.886 2.881 2.890 0.170 14 0 "[ . 1 . 2]" 1 70 1 6 ASP H 1 6 ASP HB2 0.000 . 3.550 3.573 3.562 3.591 0.041 8 0 "[ . 1 . 2]" 1 71 1 6 ASP H 1 6 ASP QB 0.000 . 3.030 2.678 2.627 2.719 . 0 0 "[ . 1 . 2]" 1 72 1 6 ASP H 1 6 ASP HB3 0.000 . 3.550 2.767 2.701 2.821 . 0 0 "[ . 1 . 2]" 1 73 1 6 ASP H 1 7 GLU H 0.000 . 2.520 2.295 2.198 2.390 . 0 0 "[ . 1 . 2]" 1 74 1 6 ASP H 1 7 GLU QB 0.000 . 5.850 3.914 3.807 4.010 . 0 0 "[ . 1 . 2]" 1 75 1 6 ASP HA 1 6 ASP HB2 0.000 . 2.400 2.457 2.433 2.473 0.073 14 0 "[ . 1 . 2]" 1 76 1 6 ASP HA 1 6 ASP HB3 0.000 . 2.400 2.385 2.359 2.417 0.017 17 0 "[ . 1 . 2]" 1 77 1 6 ASP HB2 1 7 GLU H 0.000 . 5.340 4.079 3.966 4.229 . 0 0 "[ . 1 . 2]" 1 78 1 6 ASP HB3 1 7 GLU H 0.000 . 6.000 4.237 4.163 4.322 . 0 0 "[ . 1 . 2]" 1 79 1 7 GLU H 1 7 GLU QB 0.000 . 3.340 2.106 2.053 2.134 . 0 0 "[ . 1 . 2]" 1 80 1 7 GLU H 1 7 GLU HG2 0.000 . 3.920 4.050 4.036 4.070 0.150 10 0 "[ . 1 . 2]" 1 81 1 7 GLU H 1 7 GLU QG 0.000 . 3.570 3.134 3.079 3.162 . 0 0 "[ . 1 . 2]" 1 82 1 7 GLU H 1 7 GLU HG3 0.000 . 3.920 3.263 3.190 3.296 . 0 0 "[ . 1 . 2]" 1 83 1 7 GLU H 1 8 PHE H 0.000 . 6.000 4.397 4.361 4.412 . 0 0 "[ . 1 . 2]" 1 84 1 7 GLU H 1 18 GLY H 0.000 . 6.000 4.667 4.595 4.771 . 0 0 "[ . 1 . 2]" 1 85 1 7 GLU HA 1 7 GLU HG2 0.000 . 2.520 2.092 2.052 2.146 . 0 0 "[ . 1 . 2]" 1 86 1 7 GLU HA 1 7 GLU HG3 0.000 . 2.520 2.548 2.478 2.580 0.060 1 0 "[ . 1 . 2]" 1 87 1 7 GLU HA 1 16 ILE H 0.000 . 6.000 4.970 4.892 5.056 . 0 0 "[ . 1 . 2]" 1 88 1 7 GLU HA 1 18 GLY H 0.000 . 2.400 2.445 2.422 2.473 0.073 10 0 "[ . 1 . 2]" 1 89 1 7 GLU HA 1 18 GLY HA2 0.000 . 5.280 3.718 3.571 4.048 . 0 0 "[ . 1 . 2]" 1 90 1 7 GLU HA 1 18 GLY QA 0.000 . 4.630 3.389 3.274 3.640 . 0 0 "[ . 1 . 2]" 1 91 1 7 GLU HA 1 18 GLY HA3 0.000 . 5.280 3.906 3.788 4.125 . 0 0 "[ . 1 . 2]" 1 92 1 7 GLU QB 1 8 PHE H 0.000 . 4.050 2.421 2.232 2.731 . 0 0 "[ . 1 . 2]" 1 93 1 7 GLU QB 1 15 CYS QB 0.000 . 5.610 2.941 2.801 3.178 . 0 0 "[ . 1 . 2]" 1 94 1 7 GLU QB 1 16 ILE H 0.000 . 7.000 3.957 3.798 4.095 . 0 0 "[ . 1 . 2]" 1 95 1 7 GLU QB 1 17 HIS HA 0.000 . 6.380 3.889 3.833 3.930 . 0 0 "[ . 1 . 2]" 1 96 1 7 GLU QB 1 18 GLY H 0.000 . 7.000 4.625 4.592 4.667 . 0 0 "[ . 1 . 2]" 1 97 1 7 GLU QG 1 8 PHE H 0.000 . 3.140 2.519 2.490 2.564 . 0 0 "[ . 1 . 2]" 1 98 1 7 GLU QG 1 8 PHE HB2 0.000 . 6.290 5.069 5.004 5.170 . 0 0 "[ . 1 . 2]" 1 99 1 7 GLU QG 1 15 CYS HA 0.000 . 7.000 5.315 5.205 5.482 . 0 0 "[ . 1 . 2]" 1 100 1 7 GLU QG 1 15 CYS QB 0.000 . 8.000 3.562 3.345 3.728 . 0 0 "[ . 1 . 2]" 1 101 1 7 GLU QG 1 16 ILE H 0.000 . 4.640 3.801 3.766 3.837 . 0 0 "[ . 1 . 2]" 1 102 1 7 GLU QG 1 17 HIS HA 0.000 . 3.500 1.891 1.867 1.935 . 0 0 "[ . 1 . 2]" 1 103 1 7 GLU QG 1 18 GLY H 0.000 . 4.710 3.340 3.245 3.461 . 0 0 "[ . 1 . 2]" 1 104 1 7 GLU HG2 1 8 PHE H 0.000 . 3.790 2.552 2.520 2.600 . 0 0 "[ . 1 . 2]" 1 105 1 7 GLU HG2 1 18 GLY H 0.000 . 5.500 3.614 3.480 3.713 . 0 0 "[ . 1 . 2]" 1 106 1 7 GLU HG3 1 8 PHE H 0.000 . 3.790 3.894 3.886 3.904 0.114 11 0 "[ . 1 . 2]" 1 107 1 7 GLU HG3 1 18 GLY H 0.000 . 6.000 3.939 3.714 4.134 . 0 0 "[ . 1 . 2]" 1 108 1 8 PHE H 1 8 PHE HA 0.000 . 2.800 2.936 2.924 2.941 0.141 7 0 "[ . 1 . 2]" 1 109 1 8 PHE H 1 8 PHE HB2 0.000 . 2.830 2.929 2.890 2.955 0.125 14 0 "[ . 1 . 2]" 1 110 1 8 PHE H 1 8 PHE HB3 0.000 . 2.860 2.652 2.548 2.756 . 0 0 "[ . 1 . 2]" 1 111 1 8 PHE H 1 9 GLN H 0.000 . 4.660 4.357 4.263 4.420 . 0 0 "[ . 1 . 2]" 1 112 1 8 PHE H 1 15 CYS HA 0.000 . 6.000 4.823 4.701 4.952 . 0 0 "[ . 1 . 2]" 1 113 1 8 PHE H 1 15 CYS QB 0.000 . 7.000 3.903 3.732 4.078 . 0 0 "[ . 1 . 2]" 1 114 1 8 PHE H 1 16 ILE MD 0.000 . 6.530 4.528 4.346 4.671 . 0 0 "[ . 1 . 2]" 1 115 1 8 PHE H 1 16 ILE HG12 0.000 . 5.220 4.110 3.855 4.229 . 0 0 "[ . 1 . 2]" 1 116 1 8 PHE H 1 16 ILE HG13 0.000 . 3.670 3.208 3.056 3.334 . 0 0 "[ . 1 . 2]" 1 117 1 8 PHE H 1 16 ILE MG 0.000 . 6.530 5.304 5.249 5.397 . 0 0 "[ . 1 . 2]" 1 118 1 8 PHE H 1 17 HIS HA 0.000 . 3.390 3.400 3.286 3.435 0.045 5 0 "[ . 1 . 2]" 1 119 1 8 PHE H 1 18 GLY H 0.000 . 3.920 3.844 3.644 3.941 0.021 2 0 "[ . 1 . 2]" 1 120 1 8 PHE H 1 18 GLY QA 0.000 . 6.000 3.691 3.484 4.092 . 0 0 "[ . 1 . 2]" 1 121 1 8 PHE HA 1 8 PHE HB2 0.000 . 2.400 2.409 2.382 2.433 0.033 4 0 "[ . 1 . 2]" 1 122 1 8 PHE HA 1 9 GLN H 0.000 . 2.400 2.143 2.053 2.244 . 0 0 "[ . 1 . 2]" 1 123 1 8 PHE HA 1 16 ILE HG13 0.000 . 4.820 4.794 4.649 4.856 0.036 10 0 "[ . 1 . 2]" 1 124 1 8 PHE HB2 1 9 GLN H 0.000 . 3.890 4.016 3.989 4.061 0.171 15 0 "[ . 1 . 2]" 1 125 1 8 PHE HB2 1 16 ILE H 0.000 . 6.000 5.042 4.939 5.181 . 0 0 "[ . 1 . 2]" 1 126 1 8 PHE HB2 1 16 ILE HG12 0.000 . 5.500 4.460 4.420 4.481 . 0 0 "[ . 1 . 2]" 1 127 1 8 PHE HB2 1 18 GLY QA 0.000 . 3.530 2.661 2.480 2.839 . 0 0 "[ . 1 . 2]" 1 128 1 8 PHE HB3 1 9 GLN H 0.000 . 4.630 3.939 3.773 4.062 . 0 0 "[ . 1 . 2]" 1 129 1 8 PHE HB3 1 16 ILE H 0.000 . 5.160 3.577 3.417 3.801 . 0 0 "[ . 1 . 2]" 1 130 1 8 PHE HB3 1 16 ILE MD 0.000 . 5.320 2.755 2.536 2.919 . 0 0 "[ . 1 . 2]" 1 131 1 8 PHE HB3 1 16 ILE HG12 0.000 . 2.650 2.704 2.687 2.715 0.065 18 0 "[ . 1 . 2]" 1 132 1 8 PHE HB3 1 16 ILE HG13 0.000 . 2.430 2.021 1.954 2.106 . 0 0 "[ . 1 . 2]" 1 133 1 8 PHE HB3 1 16 ILE MG 0.000 . 5.720 4.552 4.502 4.615 . 0 0 "[ . 1 . 2]" 1 134 1 8 PHE HB3 1 18 GLY QA 0.000 . 7.000 3.452 3.296 3.581 . 0 0 "[ . 1 . 2]" 1 135 1 9 GLN H 1 9 GLN HB2 0.000 . 2.520 2.648 2.620 2.668 0.148 2 0 "[ . 1 . 2]" 1 136 1 9 GLN H 1 9 GLN HB3 0.000 . 2.400 2.471 2.443 2.490 0.090 13 0 "[ . 1 . 2]" 1 137 1 9 GLN H 1 10 CYS H 0.000 . 4.660 4.424 4.348 4.464 . 0 0 "[ . 1 . 2]" 1 138 1 9 GLN HA 1 9 GLN HB2 0.000 . 2.460 2.342 2.289 2.364 . 0 0 "[ . 1 . 2]" 1 139 1 9 GLN HA 1 9 GLN HB3 0.000 . 2.930 2.966 2.961 2.977 0.047 17 0 "[ . 1 . 2]" 1 140 1 9 GLN HA 1 9 GLN HG2 0.000 . 3.550 3.260 3.044 3.550 . 0 0 "[ . 1 . 2]" 1 141 1 9 GLN HA 1 9 GLN HG3 0.000 . 2.460 2.343 2.299 2.409 . 0 0 "[ . 1 . 2]" 1 142 1 9 GLN HA 1 15 CYS QB 0.000 . 6.380 3.545 3.285 3.707 . 0 0 "[ . 1 . 2]" 1 143 1 9 GLN HA 1 16 ILE H 0.000 . 6.000 3.577 3.403 3.729 . 0 0 "[ . 1 . 2]" 1 144 1 9 GLN HB2 1 10 CYS H 0.000 . 3.790 3.943 3.906 3.984 0.194 10 0 "[ . 1 . 2]" 1 145 1 9 GLN HB3 1 10 CYS H 0.000 . 6.000 3.908 3.845 4.055 . 0 0 "[ . 1 . 2]" 1 146 1 9 GLN HG2 1 10 CYS H 0.000 . 3.550 3.046 2.609 3.556 0.006 11 0 "[ . 1 . 2]" 1 147 1 9 GLN HG2 1 13 GLY H 0.000 . 4.570 4.180 3.872 4.571 0.001 11 0 "[ . 1 . 2]" 1 148 1 9 GLN HG2 1 13 GLY QA 0.000 . 4.270 3.279 2.928 3.392 . 0 0 "[ . 1 . 2]" 1 149 1 9 GLN HG3 1 10 CYS H 0.000 . 3.300 2.480 2.107 2.863 . 0 0 "[ . 1 . 2]" 1 150 1 9 GLN HG3 1 13 GLY H 0.000 . 5.500 4.570 4.113 4.977 . 0 0 "[ . 1 . 2]" 1 151 1 9 GLN HG3 1 13 GLY QA 0.000 . 5.140 3.376 2.962 3.755 . 0 0 "[ . 1 . 2]" 1 152 1 9 GLN HG3 1 14 ASN H 0.000 . 6.000 4.562 4.118 4.890 . 0 0 "[ . 1 . 2]" 1 153 1 9 GLN HG3 1 15 CYS HA 0.000 . 6.000 3.581 3.343 3.817 . 0 0 "[ . 1 . 2]" 1 154 1 10 CYS H 1 10 CYS HA 0.000 . 2.650 2.823 2.808 2.841 0.191 8 0 "[ . 1 . 2]" 1 155 1 10 CYS H 1 10 CYS HB2 0.000 . 3.110 2.140 2.068 2.178 . 0 0 "[ . 1 . 2]" 1 156 1 10 CYS H 1 10 CYS QB 0.000 . 2.660 2.117 2.049 2.152 . 0 0 "[ . 1 . 2]" 1 157 1 10 CYS H 1 10 CYS HB3 0.000 . 3.110 3.350 3.338 3.361 0.251 8 0 "[ . 1 . 2]" 1 158 1 10 CYS H 1 11 SER H 0.000 . 6.000 4.343 4.296 4.393 . 0 0 "[ . 1 . 2]" 1 159 1 10 CYS H 1 13 GLY H 0.000 . 6.000 4.415 4.138 4.552 . 0 0 "[ . 1 . 2]" 1 160 1 10 CYS H 1 14 ASN H 0.000 . 4.320 4.023 3.879 4.139 . 0 0 "[ . 1 . 2]" 1 161 1 10 CYS H 1 15 CYS HA 0.000 . 2.930 3.006 2.971 3.041 0.111 15 0 "[ . 1 . 2]" 1 162 1 10 CYS H 1 15 CYS HB2 0.000 . 6.000 5.586 5.239 5.824 . 0 0 "[ . 1 . 2]" 1 163 1 10 CYS H 1 15 CYS HB3 0.000 . 6.000 5.130 4.839 5.413 . 0 0 "[ . 1 . 2]" 1 164 1 10 CYS H 1 16 ILE MD 0.000 . 7.000 5.539 4.488 5.790 . 0 0 "[ . 1 . 2]" 1 165 1 10 CYS H 1 16 ILE MG 0.000 . 7.000 4.666 4.055 5.006 . 0 0 "[ . 1 . 2]" 1 166 1 10 CYS HA 1 10 CYS HB2 0.000 . 2.860 2.941 2.927 2.950 0.090 9 0 "[ . 1 . 2]" 1 167 1 10 CYS HA 1 10 CYS QB 0.000 . 2.640 2.348 2.322 2.388 . 0 0 "[ . 1 . 2]" 1 168 1 10 CYS HA 1 10 CYS HB3 0.000 . 2.860 2.468 2.430 2.531 . 0 0 "[ . 1 . 2]" 1 169 1 10 CYS HA 1 11 SER H 0.000 . 2.400 2.488 2.472 2.524 0.124 3 0 "[ . 1 . 2]" 1 170 1 10 CYS QB 1 11 SER H 0.000 . 3.030 1.987 1.851 2.118 . 0 0 "[ . 1 . 2]" 1 171 1 10 CYS QB 1 12 ASP H 0.000 . 2.780 2.289 2.139 2.421 . 0 0 "[ . 1 . 2]" 1 172 1 10 CYS QB 1 13 GLY H 0.000 . 4.120 3.188 2.987 3.377 . 0 0 "[ . 1 . 2]" 1 173 1 10 CYS QB 1 14 ASN H 0.000 . 3.060 2.524 2.385 2.652 . 0 0 "[ . 1 . 2]" 1 174 1 10 CYS QB 1 28 CYS QB 0.000 . 4.430 3.124 2.977 3.261 . 0 0 "[ . 1 . 2]" 1 175 1 10 CYS HB2 1 11 SER H 0.000 . 3.450 3.263 3.168 3.362 . 0 0 "[ . 1 . 2]" 1 176 1 10 CYS HB2 1 12 ASP H 0.000 . 3.050 3.134 3.110 3.164 0.114 16 0 "[ . 1 . 2]" 1 177 1 10 CYS HB2 1 14 ASN H 0.000 . 3.610 2.574 2.418 2.726 . 0 0 "[ . 1 . 2]" 1 178 1 10 CYS HB3 1 11 SER H 0.000 . 3.450 2.005 1.862 2.140 . 0 0 "[ . 1 . 2]" 1 179 1 10 CYS HB3 1 12 ASP H 0.000 . 3.050 2.354 2.175 2.521 . 0 0 "[ . 1 . 2]" 1 180 1 10 CYS HB3 1 14 ASN H 0.000 . 3.610 3.651 3.625 3.674 0.064 6 0 "[ . 1 . 2]" 1 181 1 11 SER H 1 11 SER HA 0.000 . 2.740 2.894 2.890 2.897 0.157 14 0 "[ . 1 . 2]" 1 182 1 11 SER H 1 11 SER HB2 0.000 . 2.650 2.652 2.622 2.670 0.020 14 0 "[ . 1 . 2]" 1 183 1 11 SER H 1 11 SER HB3 0.000 . 2.590 2.599 2.581 2.614 0.024 16 0 "[ . 1 . 2]" 1 184 1 11 SER H 1 12 ASP H 0.000 . 2.830 2.214 2.157 2.273 . 0 0 "[ . 1 . 2]" 1 185 1 11 SER H 1 32 SER QB 0.000 . 4.150 1.767 1.662 1.980 . 0 0 "[ . 1 . 2]" 1 186 1 11 SER HA 1 12 ASP H 0.000 . 3.580 3.503 3.461 3.534 . 0 0 "[ . 1 . 2]" 1 187 1 11 SER HA 1 13 GLY H 0.000 . 3.480 3.453 3.393 3.486 0.006 8 0 "[ . 1 . 2]" 1 188 1 11 SER HB2 1 12 ASP H 0.000 . 4.010 4.013 3.924 4.037 0.027 16 0 "[ . 1 . 2]" 1 189 1 11 SER HB3 1 12 ASP H 0.000 . 3.020 2.975 2.848 3.031 0.011 16 0 "[ . 1 . 2]" 1 190 1 12 ASP H 1 12 ASP HA 0.000 . 2.740 2.847 2.838 2.856 0.116 15 0 "[ . 1 . 2]" 1 191 1 12 ASP H 1 12 ASP HB2 0.000 . 3.270 3.411 3.370 3.438 0.168 15 0 "[ . 1 . 2]" 1 192 1 12 ASP H 1 12 ASP QB 0.000 . 2.730 2.373 2.201 2.512 . 0 0 "[ . 1 . 2]" 1 193 1 12 ASP H 1 12 ASP HB3 0.000 . 3.170 2.423 2.228 2.592 . 0 0 "[ . 1 . 2]" 1 194 1 12 ASP H 1 13 GLY H 0.000 . 2.590 2.605 2.537 2.621 0.031 4 0 "[ . 1 . 2]" 1 195 1 12 ASP H 1 14 ASN H 0.000 . 5.190 3.550 3.396 3.693 . 0 0 "[ . 1 . 2]" 1 196 1 12 ASP HA 1 12 ASP HB2 0.000 . 2.400 2.375 2.263 2.455 0.055 7 0 "[ . 1 . 2]" 1 197 1 12 ASP HA 1 12 ASP HB3 0.000 . 2.400 2.423 2.341 2.499 0.099 11 0 "[ . 1 . 2]" 1 198 1 13 GLY H 1 13 GLY HA2 0.000 . 2.400 2.275 2.263 2.287 . 0 0 "[ . 1 . 2]" 1 199 1 13 GLY H 1 13 GLY HA3 0.000 . 2.650 2.814 2.785 2.834 0.184 9 0 "[ . 1 . 2]" 1 200 1 13 GLY H 1 14 ASN H 0.000 . 2.860 2.870 2.828 2.888 0.028 14 0 "[ . 1 . 2]" 1 201 1 13 GLY HA2 1 14 ASN H 0.000 . 3.580 3.371 3.300 3.414 . 0 0 "[ . 1 . 2]" 1 202 1 13 GLY HA3 1 14 ASN H 0.000 . 3.580 3.275 3.220 3.340 . 0 0 "[ . 1 . 2]" 1 203 1 14 ASN H 1 14 ASN HA 0.000 . 2.770 2.886 2.874 2.908 0.138 7 0 "[ . 1 . 2]" 1 204 1 14 ASN H 1 14 ASN HB2 0.000 . 2.960 2.669 2.589 2.760 . 0 0 "[ . 1 . 2]" 1 205 1 14 ASN H 1 14 ASN HB3 0.000 . 2.400 2.413 2.350 2.440 0.040 12 0 "[ . 1 . 2]" 1 206 1 14 ASN H 1 15 CYS H 0.000 . 6.000 4.561 4.436 4.629 . 0 0 "[ . 1 . 2]" 1 207 1 14 ASN HA 1 14 ASN HB2 0.000 . 2.400 2.425 2.404 2.441 0.041 12 0 "[ . 1 . 2]" 1 208 1 14 ASN HA 1 14 ASN HB3 0.000 . 2.990 3.015 3.005 3.023 0.033 8 0 "[ . 1 . 2]" 1 209 1 14 ASN HA 1 15 CYS H 0.000 . 2.400 2.362 2.186 2.448 0.048 9 0 "[ . 1 . 2]" 1 210 1 14 ASN HB2 1 15 CYS H 0.000 . 6.000 3.968 3.748 4.368 . 0 0 "[ . 1 . 2]" 1 211 1 14 ASN HB3 1 15 CYS H 0.000 . 6.000 3.835 3.531 4.366 . 0 0 "[ . 1 . 2]" 1 212 1 15 CYS H 1 16 ILE H 0.000 . 6.000 4.523 4.461 4.623 . 0 0 "[ . 1 . 2]" 1 213 1 15 CYS H 1 16 ILE MG 0.000 . 7.000 4.419 4.183 4.682 . 0 0 "[ . 1 . 2]" 1 214 1 15 CYS HA 1 15 CYS HB2 0.000 . 2.740 2.883 2.836 2.905 0.165 2 0 "[ . 1 . 2]" 1 215 1 15 CYS HA 1 15 CYS QB 0.000 . 2.420 2.267 2.188 2.400 . 0 0 "[ . 1 . 2]" 1 216 1 15 CYS HA 1 15 CYS HB3 0.000 . 2.740 2.380 2.263 2.589 . 0 0 "[ . 1 . 2]" 1 217 1 15 CYS HA 1 16 ILE H 0.000 . 2.400 2.238 2.214 2.284 . 0 0 "[ . 1 . 2]" 1 218 1 15 CYS HA 1 16 ILE MD 0.000 . 7.000 5.090 4.788 5.262 . 0 0 "[ . 1 . 2]" 1 219 1 15 CYS HA 1 16 ILE HG12 0.000 . 6.000 3.667 3.449 3.830 . 0 0 "[ . 1 . 2]" 1 220 1 15 CYS HA 1 16 ILE MG 0.000 . 6.530 3.505 3.401 3.680 . 0 0 "[ . 1 . 2]" 1 221 1 15 CYS QB 1 16 ILE H 0.000 . 3.470 2.533 2.328 2.731 . 0 0 "[ . 1 . 2]" 1 222 1 15 CYS HB2 1 16 ILE H 0.000 . 4.110 3.642 3.257 4.013 . 0 0 "[ . 1 . 2]" 1 223 1 15 CYS HB3 1 16 ILE H 0.000 . 4.110 2.586 2.385 2.786 . 0 0 "[ . 1 . 2]" 1 224 1 16 ILE H 1 16 ILE HA 0.000 . 2.830 2.925 2.912 2.930 0.100 1 0 "[ . 1 . 2]" 1 225 1 16 ILE H 1 16 ILE HB 0.000 . 3.860 3.752 3.724 3.791 . 0 0 "[ . 1 . 2]" 1 226 1 16 ILE H 1 16 ILE MD 0.000 . 4.450 3.876 3.823 3.905 . 0 0 "[ . 1 . 2]" 1 227 1 16 ILE H 1 16 ILE HG12 0.000 . 2.400 2.342 2.163 2.441 0.041 3 0 "[ . 1 . 2]" 1 228 1 16 ILE H 1 16 ILE HG13 0.000 . 2.860 2.719 2.587 2.908 0.048 2 0 "[ . 1 . 2]" 1 229 1 16 ILE H 1 16 ILE MG 0.000 . 4.480 2.917 2.798 3.119 . 0 0 "[ . 1 . 2]" 1 230 1 16 ILE HA 1 16 ILE HB 0.000 . 2.400 2.436 2.423 2.454 0.054 20 0 "[ . 1 . 2]" 1 231 1 16 ILE HA 1 17 HIS H 0.000 . 2.400 2.418 2.397 2.437 0.037 15 0 "[ . 1 . 2]" 1 232 1 16 ILE HA 1 17 HIS QB 0.000 . 7.000 4.191 4.145 4.225 . 0 0 "[ . 1 . 2]" 1 233 1 16 ILE HB 1 17 HIS H 0.000 . 2.550 2.565 2.511 2.581 0.031 11 0 "[ . 1 . 2]" 1 234 1 16 ILE HB 1 20 ARG QD 0.000 . 6.380 3.469 2.249 4.785 . 0 0 "[ . 1 . 2]" 1 235 1 16 ILE MD 1 17 HIS H 0.000 . 6.530 4.080 3.882 4.366 . 0 0 "[ . 1 . 2]" 1 236 1 16 ILE MD 1 17 HIS QB 0.000 . 8.000 4.769 4.539 5.242 . 0 0 "[ . 1 . 2]" 1 237 1 16 ILE MD 1 20 ARG H 0.000 . 6.530 3.536 3.113 4.342 . 0 0 "[ . 1 . 2]" 1 238 1 16 ILE MD 1 20 ARG QB 0.000 . 4.830 2.472 2.079 3.222 . 0 0 "[ . 1 . 2]" 1 239 1 16 ILE MD 1 21 GLN H 0.000 . 6.530 2.730 2.417 3.451 . 0 0 "[ . 1 . 2]" 1 240 1 16 ILE MD 1 27 ASP H 0.000 . 6.530 4.480 4.296 4.936 . 0 0 "[ . 1 . 2]" 1 241 1 16 ILE MD 1 27 ASP HB2 0.000 . 5.130 3.298 2.926 3.593 . 0 0 "[ . 1 . 2]" 1 242 1 16 ILE MD 1 27 ASP QB 0.000 . 4.870 3.187 2.842 3.426 . 0 0 "[ . 1 . 2]" 1 243 1 16 ILE MD 1 28 CYS H 0.000 . 6.060 4.803 4.691 4.892 . 0 0 "[ . 1 . 2]" 1 244 1 16 ILE MD 1 33 ASP H 0.000 . 7.000 4.617 4.267 4.766 . 0 0 "[ . 1 . 2]" 1 245 1 16 ILE MD 1 33 ASP HA 0.000 . 5.350 2.655 2.105 2.916 . 0 0 "[ . 1 . 2]" 1 246 1 16 ILE MD 1 33 ASP HB2 0.000 . 4.820 1.900 1.816 1.998 . 0 0 "[ . 1 . 2]" 1 247 1 16 ILE MD 1 33 ASP QB 0.000 . 4.250 1.887 1.801 1.985 . 0 0 "[ . 1 . 2]" 1 248 1 16 ILE MD 1 33 ASP HB3 0.000 . 4.820 3.241 2.583 3.417 . 0 0 "[ . 1 . 2]" 1 249 1 16 ILE HG12 1 17 HIS H 0.000 . 5.500 4.798 4.692 4.847 . 0 0 "[ . 1 . 2]" 1 250 1 16 ILE HG13 1 17 HIS H 0.000 . 3.670 3.669 3.623 3.694 0.024 10 0 "[ . 1 . 2]" 1 251 1 16 ILE HG13 1 17 HIS HA 0.000 . 4.850 4.315 4.183 4.378 . 0 0 "[ . 1 . 2]" 1 252 1 16 ILE MG 1 17 HIS H 0.000 . 6.530 3.869 3.790 3.903 . 0 0 "[ . 1 . 2]" 1 253 1 16 ILE MG 1 17 HIS QB 0.000 . 8.000 5.209 5.115 5.264 . 0 0 "[ . 1 . 2]" 1 254 1 16 ILE MG 1 20 ARG H 0.000 . 6.530 5.409 5.258 5.462 . 0 0 "[ . 1 . 2]" 1 255 1 16 ILE MG 1 20 ARG QB 0.000 . 4.830 3.101 2.981 3.259 . 0 0 "[ . 1 . 2]" 1 256 1 16 ILE MG 1 21 GLN H 0.000 . 6.530 5.442 5.406 5.465 . 0 0 "[ . 1 . 2]" 1 257 1 16 ILE MG 1 27 ASP H 0.000 . 6.530 3.842 3.617 3.975 . 0 0 "[ . 1 . 2]" 1 258 1 16 ILE MG 1 27 ASP HB2 0.000 . 5.440 1.976 1.895 2.104 . 0 0 "[ . 1 . 2]" 1 259 1 16 ILE MG 1 27 ASP HB3 0.000 . 5.440 2.187 2.073 2.259 . 0 0 "[ . 1 . 2]" 1 260 1 16 ILE MG 1 28 CYS H 0.000 . 6.280 3.499 3.094 3.742 . 0 0 "[ . 1 . 2]" 1 261 1 16 ILE MG 1 33 ASP H 0.000 . 7.000 4.675 4.283 4.859 . 0 0 "[ . 1 . 2]" 1 262 1 16 ILE MG 1 33 ASP HA 0.000 . 5.100 3.847 3.586 3.991 . 0 0 "[ . 1 . 2]" 1 263 1 16 ILE MG 1 33 ASP HB2 0.000 . 4.790 2.109 1.997 2.219 . 0 0 "[ . 1 . 2]" 1 264 1 16 ILE MG 1 33 ASP QB 0.000 . 4.300 2.025 1.927 2.137 . 0 0 "[ . 1 . 2]" 1 265 1 16 ILE MG 1 33 ASP HB3 0.000 . 4.790 2.644 2.172 2.806 . 0 0 "[ . 1 . 2]" 1 266 1 17 HIS H 1 17 HIS HA 0.000 . 2.860 2.886 2.877 2.911 0.051 2 0 "[ . 1 . 2]" 1 267 1 17 HIS H 1 17 HIS HB2 0.000 . 2.590 2.462 2.379 2.589 . 0 0 "[ . 1 . 2]" 1 268 1 17 HIS H 1 17 HIS QB 0.000 . 2.340 2.236 2.212 2.262 . 0 0 "[ . 1 . 2]" 1 269 1 17 HIS H 1 17 HIS HB3 0.000 . 2.590 2.574 2.425 2.629 0.039 8 0 "[ . 1 . 2]" 1 270 1 17 HIS H 1 18 GLY H 0.000 . 4.670 4.661 4.616 4.680 0.010 17 0 "[ . 1 . 2]" 1 271 1 17 HIS H 1 20 ARG QB 0.000 . 5.230 2.319 1.995 2.579 . 0 0 "[ . 1 . 2]" 1 272 1 17 HIS H 1 20 ARG QG 0.000 . 6.380 3.036 2.373 4.005 . 0 0 "[ . 1 . 2]" 1 273 1 17 HIS HA 1 17 HIS HB2 0.000 . 2.680 2.452 2.386 2.480 . 0 0 "[ . 1 . 2]" 1 274 1 17 HIS HA 1 17 HIS QB 0.000 . 2.460 2.324 2.280 2.341 . 0 0 "[ . 1 . 2]" 1 275 1 17 HIS HA 1 17 HIS HB3 0.000 . 2.680 2.882 2.874 2.896 0.216 17 0 "[ . 1 . 2]" 1 276 1 17 HIS HA 1 18 GLY H 0.000 . 2.550 2.368 2.331 2.400 . 0 0 "[ . 1 . 2]" 1 277 1 17 HIS HA 1 18 GLY QA 0.000 . 7.000 3.939 3.927 3.951 . 0 0 "[ . 1 . 2]" 1 278 1 17 HIS QB 1 19 SER H 0.000 . 3.590 2.599 2.522 2.832 . 0 0 "[ . 1 . 2]" 1 279 1 17 HIS QB 1 20 ARG QG 0.000 . 5.830 2.877 2.260 3.841 . 0 0 "[ . 1 . 2]" 1 280 1 17 HIS HB2 1 18 GLY H 0.000 . 4.010 4.022 3.997 4.045 0.035 11 0 "[ . 1 . 2]" 1 281 1 17 HIS HB2 1 19 SER H 0.000 . 4.070 4.095 4.081 4.118 0.048 1 0 "[ . 1 . 2]" 1 282 1 17 HIS HB2 1 20 ARG H 0.000 . 6.000 4.305 4.107 4.587 . 0 0 "[ . 1 . 2]" 1 283 1 17 HIS HB3 1 18 GLY H 0.000 . 4.010 3.553 3.458 3.785 . 0 0 "[ . 1 . 2]" 1 284 1 17 HIS HB3 1 19 SER H 0.000 . 4.070 2.629 2.546 2.886 . 0 0 "[ . 1 . 2]" 1 285 1 17 HIS HB3 1 20 ARG H 0.000 . 6.000 2.656 2.445 2.937 . 0 0 "[ . 1 . 2]" 1 286 1 18 GLY H 1 18 GLY HA2 0.000 . 2.550 2.728 2.714 2.738 0.188 14 0 "[ . 1 . 2]" 1 287 1 18 GLY H 1 18 GLY QA 0.000 . 2.320 2.172 2.167 2.182 . 0 0 "[ . 1 . 2]" 1 288 1 18 GLY H 1 18 GLY HA3 0.000 . 2.550 2.281 2.274 2.296 . 0 0 "[ . 1 . 2]" 1 289 1 18 GLY H 1 19 SER H 0.000 . 2.960 2.701 2.612 2.793 . 0 0 "[ . 1 . 2]" 1 290 1 18 GLY QA 1 19 SER H 0.000 . 3.140 2.849 2.815 2.889 . 0 0 "[ . 1 . 2]" 1 291 1 18 GLY QA 1 20 ARG H 0.000 . 4.700 3.799 3.660 3.905 . 0 0 "[ . 1 . 2]" 1 292 1 18 GLY QA 1 21 GLN H 0.000 . 4.500 3.892 3.848 3.944 . 0 0 "[ . 1 . 2]" 1 293 1 18 GLY HA2 1 19 SER H 0.000 . 3.450 3.411 3.386 3.452 0.002 1 0 "[ . 1 . 2]" 1 294 1 18 GLY HA2 1 20 ARG H 0.000 . 6.000 4.033 3.856 4.153 . 0 0 "[ . 1 . 2]" 1 295 1 18 GLY HA2 1 21 GLN H 0.000 . 6.000 4.035 3.990 4.095 . 0 0 "[ . 1 . 2]" 1 296 1 18 GLY HA3 1 19 SER H 0.000 . 3.450 3.053 2.995 3.134 . 0 0 "[ . 1 . 2]" 1 297 1 18 GLY HA3 1 20 ARG H 0.000 . 5.340 4.641 4.541 4.792 . 0 0 "[ . 1 . 2]" 1 298 1 18 GLY HA3 1 21 GLN H 0.000 . 5.340 5.113 5.053 5.175 . 0 0 "[ . 1 . 2]" 1 299 1 19 SER H 1 19 SER HA 0.000 . 2.680 2.867 2.862 2.872 0.192 1 0 "[ . 1 . 2]" 1 300 1 19 SER H 1 19 SER QB 0.000 . 3.650 2.482 2.309 2.709 . 0 0 "[ . 1 . 2]" 1 301 1 19 SER H 1 20 ARG H 0.000 . 2.770 2.378 2.328 2.457 . 0 0 "[ . 1 . 2]" 1 302 1 19 SER H 1 20 ARG QG 0.000 . 7.000 4.554 4.040 5.303 . 0 0 "[ . 1 . 2]" 1 303 1 19 SER HA 1 20 ARG H 0.000 . 3.520 3.411 3.336 3.455 . 0 0 "[ . 1 . 2]" 1 304 1 19 SER HA 1 21 GLN H 0.000 . 3.980 3.698 3.591 3.827 . 0 0 "[ . 1 . 2]" 1 305 1 20 ARG H 1 20 ARG HA 0.000 . 2.800 2.866 2.860 2.870 0.070 6 0 "[ . 1 . 2]" 1 306 1 20 ARG H 1 20 ARG HB2 0.000 . 3.170 1.958 1.945 1.974 . 0 0 "[ . 1 . 2]" 1 307 1 20 ARG H 1 20 ARG QB 0.000 . 2.670 1.944 1.931 1.959 . 0 0 "[ . 1 . 2]" 1 308 1 20 ARG H 1 20 ARG HB3 0.000 . 3.170 3.302 3.290 3.339 0.169 2 0 "[ . 1 . 2]" 1 309 1 20 ARG H 1 20 ARG QG 0.000 . 3.990 3.117 2.743 3.639 . 0 0 "[ . 1 . 2]" 1 310 1 20 ARG H 1 21 GLN H 0.000 . 2.520 2.349 2.268 2.452 . 0 0 "[ . 1 . 2]" 1 311 1 20 ARG HA 1 20 ARG HB2 0.000 . 2.630 2.823 2.816 2.848 0.218 2 0 "[ . 1 . 2]" 1 312 1 20 ARG HA 1 20 ARG QB 0.000 . 2.530 2.401 2.388 2.407 . 0 0 "[ . 1 . 2]" 1 313 1 20 ARG HA 1 20 ARG HB3 0.000 . 2.530 2.599 2.564 2.609 0.079 17 0 "[ . 1 . 2]" 1 314 1 20 ARG HA 1 20 ARG QG 0.000 . 3.740 2.253 2.051 2.820 . 0 0 "[ . 1 . 2]" 1 315 1 20 ARG HA 1 21 GLN H 0.000 . 3.210 3.279 3.243 3.338 0.128 17 0 "[ . 1 . 2]" 1 316 1 20 ARG HA 1 23 ASP QB 0.000 . 7.000 4.229 3.282 4.611 . 0 0 "[ . 1 . 2]" 1 317 1 21 GLN H 1 21 GLN HA 0.000 . 2.770 2.887 2.870 2.899 0.129 2 0 "[ . 1 . 2]" 1 318 1 21 GLN H 1 21 GLN HB2 0.000 . 2.490 2.521 2.493 2.555 0.065 10 0 "[ . 1 . 2]" 1 319 1 21 GLN H 1 21 GLN HB3 0.000 . 2.400 2.461 2.404 2.485 0.085 9 0 "[ . 1 . 2]" 1 320 1 21 GLN H 1 22 CYS H 0.000 . 6.000 4.493 4.395 4.552 . 0 0 "[ . 1 . 2]" 1 321 1 21 GLN HA 1 21 GLN HB2 0.000 . 2.590 2.539 2.461 2.572 . 0 0 "[ . 1 . 2]" 1 322 1 21 GLN HA 1 21 GLN HG2 0.000 . 3.520 2.775 2.564 3.560 0.040 10 0 "[ . 1 . 2]" 1 323 1 21 GLN HA 1 21 GLN QG 0.000 . 3.230 2.414 2.363 2.499 . 0 0 "[ . 1 . 2]" 1 324 1 21 GLN HA 1 21 GLN HG3 0.000 . 3.520 2.740 2.398 2.890 . 0 0 "[ . 1 . 2]" 1 325 1 21 GLN HA 1 22 CYS H 0.000 . 2.400 2.192 2.163 2.223 . 0 0 "[ . 1 . 2]" 1 326 1 21 GLN HA 1 22 CYS HA 0.000 . 6.000 4.468 4.433 4.498 . 0 0 "[ . 1 . 2]" 1 327 1 21 GLN HA 1 23 ASP H 0.000 . 5.340 4.234 4.162 4.425 . 0 0 "[ . 1 . 2]" 1 328 1 21 GLN HB2 1 22 CYS H 0.000 . 6.000 4.278 4.109 4.419 . 0 0 "[ . 1 . 2]" 1 329 1 21 GLN HB3 1 22 CYS H 0.000 . 6.000 4.035 3.943 4.177 . 0 0 "[ . 1 . 2]" 1 330 1 21 GLN HB3 1 22 CYS HB2 0.000 . 6.000 4.564 3.937 4.809 . 0 0 "[ . 1 . 2]" 1 331 1 21 GLN HB3 1 22 CYS HB3 0.000 . 6.000 5.740 5.620 5.901 . 0 0 "[ . 1 . 2]" 1 332 1 21 GLN QG 1 22 CYS H 0.000 . 3.220 2.459 2.169 2.858 . 0 0 "[ . 1 . 2]" 1 333 1 21 GLN HG2 1 22 CYS H 0.000 . 3.670 2.643 2.355 3.478 . 0 0 "[ . 1 . 2]" 1 334 1 21 GLN HG3 1 22 CYS H 0.000 . 3.670 3.479 2.191 3.684 0.014 14 0 "[ . 1 . 2]" 1 335 1 22 CYS H 1 22 CYS HA 0.000 . 2.400 2.335 2.317 2.371 . 0 0 "[ . 1 . 2]" 1 336 1 22 CYS H 1 23 ASP H 0.000 . 2.740 2.794 2.763 2.838 0.098 6 0 "[ . 1 . 2]" 1 337 1 22 CYS H 1 33 ASP QB 0.000 . 6.000 5.144 4.276 5.289 . 0 0 "[ . 1 . 2]" 1 338 1 22 CYS H 1 34 GLU HA 0.000 . 3.360 2.632 2.119 3.023 . 0 0 "[ . 1 . 2]" 1 339 1 22 CYS HA 1 22 CYS HB2 0.000 . 2.740 2.916 2.857 2.926 0.186 11 0 "[ . 1 . 2]" 1 340 1 22 CYS HA 1 22 CYS QB 0.000 . 2.470 2.219 2.186 2.430 . 0 0 "[ . 1 . 2]" 1 341 1 22 CYS HA 1 22 CYS HB3 0.000 . 2.740 2.303 2.259 2.631 . 0 0 "[ . 1 . 2]" 1 342 1 22 CYS HA 1 23 ASP H 0.000 . 2.520 2.441 2.356 2.510 . 0 0 "[ . 1 . 2]" 1 343 1 22 CYS HA 1 24 ARG H 0.000 . 3.020 3.127 3.091 3.149 0.129 3 0 "[ . 1 . 2]" 1 344 1 22 CYS HA 1 37 CYS HB2 0.000 . 5.500 4.247 4.106 4.653 . 0 0 "[ . 1 . 2]" 1 345 1 22 CYS HA 1 37 CYS QB 0.000 . 5.150 3.939 3.831 4.133 . 0 0 "[ . 1 . 2]" 1 346 1 22 CYS HA 1 37 CYS HB3 0.000 . 5.500 4.699 4.200 5.243 . 0 0 "[ . 1 . 2]" 1 347 1 22 CYS QB 1 23 ASP H 0.000 . 7.000 3.787 3.763 3.825 . 0 0 "[ . 1 . 2]" 1 348 1 22 CYS QB 1 37 CYS HA 0.000 . 7.000 5.036 4.369 5.242 . 0 0 "[ . 1 . 2]" 1 349 1 22 CYS QB 1 37 CYS QB 0.000 . 8.000 3.473 2.938 3.691 . 0 0 "[ . 1 . 2]" 1 350 1 22 CYS HB2 1 37 CYS HB2 0.000 . 7.250 4.909 3.888 5.636 . 0 0 "[ . 1 . 2]" 1 351 1 22 CYS HB2 1 37 CYS HB3 0.000 . 7.250 5.362 4.414 5.702 . 0 0 "[ . 1 . 2]" 1 352 1 22 CYS HB3 1 37 CYS HB2 0.000 . 7.250 4.092 3.591 5.024 . 0 0 "[ . 1 . 2]" 1 353 1 22 CYS HB3 1 37 CYS HB3 0.000 . 7.250 4.142 3.056 5.316 . 0 0 "[ . 1 . 2]" 1 354 1 23 ASP H 1 24 ARG H 0.000 . 2.400 1.456 1.380 1.561 . 0 0 "[ . 1 . 2]" 1 355 1 23 ASP H 1 24 ARG HA 0.000 . 3.420 3.480 3.465 3.503 0.083 2 0 "[ . 1 . 2]" 1 356 1 23 ASP H 1 24 ARG QG 0.000 . 7.000 4.694 4.439 5.022 . 0 0 "[ . 1 . 2]" 1 357 1 23 ASP H 1 25 GLU H 0.000 . 3.420 3.259 3.156 3.426 0.006 11 0 "[ . 1 . 2]" 1 358 1 23 ASP HA 1 24 ARG QG 0.000 . 7.000 3.878 3.577 4.473 . 0 0 "[ . 1 . 2]" 1 359 1 23 ASP HA 1 25 GLU H 0.000 . 6.000 4.462 4.327 4.631 . 0 0 "[ . 1 . 2]" 1 360 1 23 ASP QB 1 25 GLU H 0.000 . 7.000 3.603 3.312 3.965 . 0 0 "[ . 1 . 2]" 1 361 1 23 ASP HB2 1 24 ARG H 0.000 . 5.340 4.177 4.067 4.410 . 0 0 "[ . 1 . 2]" 1 362 1 23 ASP HB3 1 24 ARG H 0.000 . 6.000 4.363 4.072 4.514 . 0 0 "[ . 1 . 2]" 1 363 1 24 ARG H 1 24 ARG HA 0.000 . 2.400 2.206 2.181 2.223 . 0 0 "[ . 1 . 2]" 1 364 1 24 ARG H 1 24 ARG HB2 0.000 . 3.670 3.774 3.744 3.791 0.121 13 0 "[ . 1 . 2]" 1 365 1 24 ARG H 1 24 ARG QB 0.000 . 3.380 2.746 2.669 2.801 . 0 0 "[ . 1 . 2]" 1 366 1 24 ARG H 1 24 ARG HB3 0.000 . 3.670 2.820 2.733 2.888 . 0 0 "[ . 1 . 2]" 1 367 1 24 ARG H 1 24 ARG QG 0.000 . 4.360 3.622 3.449 3.867 . 0 0 "[ . 1 . 2]" 1 368 1 24 ARG H 1 25 GLU H 0.000 . 2.650 2.743 2.718 2.812 0.162 10 0 "[ . 1 . 2]" 1 369 1 24 ARG H 1 34 GLU QB 0.000 . 7.000 4.211 3.232 4.451 . 0 0 "[ . 1 . 2]" 1 370 1 24 ARG HA 1 24 ARG HB2 0.000 . 2.520 2.289 2.242 2.333 . 0 0 "[ . 1 . 2]" 1 371 1 24 ARG HA 1 24 ARG QB 0.000 . 2.300 2.109 2.089 2.135 . 0 0 "[ . 1 . 2]" 1 372 1 24 ARG HA 1 24 ARG HB3 0.000 . 2.520 2.472 2.440 2.523 0.003 4 0 "[ . 1 . 2]" 1 373 1 24 ARG HA 1 24 ARG QG 0.000 . 3.770 3.411 3.386 3.427 . 0 0 "[ . 1 . 2]" 1 374 1 24 ARG HA 1 25 GLU H 0.000 . 2.800 2.782 2.711 2.819 0.019 5 0 "[ . 1 . 2]" 1 375 1 24 ARG HA 1 34 GLU QB 0.000 . 6.350 3.316 2.783 3.542 . 0 0 "[ . 1 . 2]" 1 376 1 24 ARG QB 1 25 GLU H 0.000 . 4.270 3.906 3.883 3.921 . 0 0 "[ . 1 . 2]" 1 377 1 24 ARG QB 1 26 TYR HA 0.000 . 6.220 5.545 5.508 5.594 . 0 0 "[ . 1 . 2]" 1 378 1 24 ARG QG 1 25 GLU H 0.000 . 7.000 3.693 3.593 3.777 . 0 0 "[ . 1 . 2]" 1 379 1 25 GLU H 1 25 GLU QB 0.000 . 3.460 2.456 2.191 2.597 . 0 0 "[ . 1 . 2]" 1 380 1 25 GLU H 1 25 GLU QG 0.000 . 4.610 2.805 2.359 4.012 . 0 0 "[ . 1 . 2]" 1 381 1 25 GLU H 1 26 TYR H 0.000 . 6.000 2.857 2.746 2.909 . 0 0 "[ . 1 . 2]" 1 382 1 25 GLU H 1 34 GLU QB 0.000 . 7.000 5.108 4.715 5.413 . 0 0 "[ . 1 . 2]" 1 383 1 25 GLU HA 1 26 TYR H 0.000 . 2.400 2.510 2.464 2.555 0.155 17 0 "[ . 1 . 2]" 1 384 1 25 GLU QB 1 26 TYR H 0.000 . 3.960 3.677 3.650 3.702 . 0 0 "[ . 1 . 2]" 1 385 1 25 GLU QG 1 26 TYR H 0.000 . 5.820 4.323 4.240 4.599 . 0 0 "[ . 1 . 2]" 1 386 1 26 TYR H 1 26 TYR HA 0.000 . 2.650 2.504 2.458 2.541 . 0 0 "[ . 1 . 2]" 1 387 1 26 TYR H 1 26 TYR HB2 0.000 . 2.710 2.693 2.593 2.747 0.037 16 0 "[ . 1 . 2]" 1 388 1 26 TYR H 1 26 TYR HB3 0.000 . 2.710 2.614 2.350 2.763 0.053 15 0 "[ . 1 . 2]" 1 389 1 26 TYR H 1 27 ASP H 0.000 . 6.000 3.876 3.637 4.021 . 0 0 "[ . 1 . 2]" 1 390 1 26 TYR HA 1 34 GLU QB 0.000 . 4.860 3.712 3.384 4.336 . 0 0 "[ . 1 . 2]" 1 391 1 26 TYR QB 1 31 MET HA 0.000 . 4.690 4.001 3.901 4.039 . 0 0 "[ . 1 . 2]" 1 392 1 26 TYR HB2 1 31 MET HA 0.000 . 6.000 4.122 3.993 4.175 . 0 0 "[ . 1 . 2]" 1 393 1 26 TYR HB3 1 31 MET HA 0.000 . 6.000 5.411 5.348 5.478 . 0 0 "[ . 1 . 2]" 1 394 1 27 ASP H 1 27 ASP HA 0.000 . 2.650 2.756 2.724 2.771 0.121 3 0 "[ . 1 . 2]" 1 395 1 27 ASP H 1 27 ASP HB2 0.000 . 3.240 2.249 2.001 2.381 . 0 0 "[ . 1 . 2]" 1 396 1 27 ASP H 1 27 ASP QB 0.000 . 2.780 2.219 1.986 2.337 . 0 0 "[ . 1 . 2]" 1 397 1 27 ASP H 1 27 ASP HB3 0.000 . 3.240 3.404 3.334 3.421 0.181 6 0 "[ . 1 . 2]" 1 398 1 27 ASP H 1 28 CYS H 0.000 . 2.400 2.449 2.421 2.486 0.086 15 0 "[ . 1 . 2]" 1 399 1 27 ASP H 1 34 GLU QB 0.000 . 7.000 4.967 4.788 5.392 . 0 0 "[ . 1 . 2]" 1 400 1 27 ASP H 1 34 GLU QG 0.000 . 7.000 3.240 3.162 3.368 . 0 0 "[ . 1 . 2]" 1 401 1 27 ASP HA 1 27 ASP QB 0.000 . 2.620 2.389 2.335 2.494 . 0 0 "[ . 1 . 2]" 1 402 1 27 ASP HA 1 28 CYS H 0.000 . 3.170 3.351 3.323 3.370 0.200 16 0 "[ . 1 . 2]" 1 403 1 27 ASP HA 1 34 GLU QG 0.000 . 6.380 5.705 5.644 5.800 . 0 0 "[ . 1 . 2]" 1 404 1 27 ASP QB 1 28 CYS H 0.000 . 3.780 2.378 2.203 2.760 . 0 0 "[ . 1 . 2]" 1 405 1 28 CYS H 1 28 CYS HB2 0.000 . 3.390 2.226 2.204 2.256 . 0 0 "[ . 1 . 2]" 1 406 1 28 CYS H 1 28 CYS QB 0.000 . 2.900 2.202 2.181 2.231 . 0 0 "[ . 1 . 2]" 1 407 1 28 CYS H 1 28 CYS HB3 0.000 . 3.390 3.492 3.475 3.514 0.124 17 0 "[ . 1 . 2]" 1 408 1 28 CYS H 1 29 LYS H 0.000 . 6.000 4.555 4.501 4.586 . 0 0 "[ . 1 . 2]" 1 409 1 28 CYS H 1 29 LYS QE 0.000 . 6.380 4.953 4.553 5.483 . 0 0 "[ . 1 . 2]" 1 410 1 28 CYS H 1 31 MET H 0.000 . 6.000 4.311 3.952 4.521 . 0 0 "[ . 1 . 2]" 1 411 1 28 CYS H 1 31 MET HA 0.000 . 6.000 3.893 3.495 4.193 . 0 0 "[ . 1 . 2]" 1 412 1 28 CYS H 1 33 ASP H 0.000 . 3.790 3.695 3.577 3.792 0.002 3 0 "[ . 1 . 2]" 1 413 1 28 CYS H 1 33 ASP HB2 0.000 . 6.000 3.803 3.603 4.116 . 0 0 "[ . 1 . 2]" 1 414 1 28 CYS H 1 33 ASP HB3 0.000 . 6.000 2.859 2.647 3.092 . 0 0 "[ . 1 . 2]" 1 415 1 28 CYS HA 1 29 LYS H 0.000 . 2.400 2.166 2.123 2.223 . 0 0 "[ . 1 . 2]" 1 416 1 28 CYS HA 1 30 ASP H 0.000 . 4.760 3.804 3.732 3.883 . 0 0 "[ . 1 . 2]" 1 417 1 28 CYS QB 1 29 LYS H 0.000 . 3.950 3.020 2.770 3.174 . 0 0 "[ . 1 . 2]" 1 418 1 28 CYS QB 1 30 ASP H 0.000 . 7.000 2.422 2.229 2.562 . 0 0 "[ . 1 . 2]" 1 419 1 28 CYS QB 1 31 MET H 0.000 . 3.680 2.987 2.767 3.186 . 0 0 "[ . 1 . 2]" 1 420 1 28 CYS QB 1 32 SER H 0.000 . 2.980 2.736 2.623 2.780 . 0 0 "[ . 1 . 2]" 1 421 1 28 CYS QB 1 33 ASP H 0.000 . 3.170 2.444 2.285 2.553 . 0 0 "[ . 1 . 2]" 1 422 1 28 CYS HB2 1 29 LYS H 0.000 . 4.690 4.209 4.047 4.300 . 0 0 "[ . 1 . 2]" 1 423 1 28 CYS HB2 1 32 SER H 0.000 . 3.330 3.160 2.982 3.262 . 0 0 "[ . 1 . 2]" 1 424 1 28 CYS HB2 1 33 ASP H 0.000 . 3.860 2.481 2.312 2.596 . 0 0 "[ . 1 . 2]" 1 425 1 28 CYS HB3 1 29 LYS H 0.000 . 4.690 3.095 2.821 3.268 . 0 0 "[ . 1 . 2]" 1 426 1 28 CYS HB3 1 32 SER H 0.000 . 3.330 3.001 2.873 3.071 . 0 0 "[ . 1 . 2]" 1 427 1 28 CYS HB3 1 33 ASP H 0.000 . 3.860 3.689 3.550 3.827 . 0 0 "[ . 1 . 2]" 1 428 1 29 LYS H 1 29 LYS HA 0.000 . 2.680 2.779 2.764 2.808 0.128 11 0 "[ . 1 . 2]" 1 429 1 29 LYS H 1 29 LYS QB 0.000 . 3.430 2.366 2.032 2.667 . 0 0 "[ . 1 . 2]" 1 430 1 29 LYS H 1 29 LYS QD 0.000 . 4.610 2.743 1.883 3.918 . 0 0 "[ . 1 . 2]" 1 431 1 29 LYS H 1 30 ASP H 0.000 . 2.770 2.605 2.474 2.734 . 0 0 "[ . 1 . 2]" 1 432 1 29 LYS H 1 31 MET H 0.000 . 6.000 4.110 3.963 4.287 . 0 0 "[ . 1 . 2]" 1 433 1 29 LYS HA 1 30 ASP H 0.000 . 3.210 3.301 3.242 3.324 0.114 8 0 "[ . 1 . 2]" 1 434 1 29 LYS HA 1 31 MET H 0.000 . 3.920 3.658 3.494 3.940 0.020 11 0 "[ . 1 . 2]" 1 435 1 29 LYS QB 1 30 ASP H 0.000 . 3.930 3.119 2.754 3.615 . 0 0 "[ . 1 . 2]" 1 436 1 29 LYS QD 1 30 ASP H 0.000 . 7.000 4.428 3.539 5.216 . 0 0 "[ . 1 . 2]" 1 437 1 29 LYS QE 1 31 MET H 0.000 . 6.380 5.112 4.260 5.615 . 0 0 "[ . 1 . 2]" 1 438 1 30 ASP H 1 30 ASP HA 0.000 . 2.740 2.889 2.865 2.913 0.173 17 0 "[ . 1 . 2]" 1 439 1 30 ASP H 1 30 ASP HB2 0.000 . 2.900 2.663 2.353 2.963 0.063 20 0 "[ . 1 . 2]" 1 440 1 30 ASP H 1 30 ASP QB 0.000 . 2.640 2.208 1.920 2.465 . 0 0 "[ . 1 . 2]" 1 441 1 30 ASP H 1 30 ASP HB3 0.000 . 2.900 2.436 1.945 2.726 . 0 0 "[ . 1 . 2]" 1 442 1 30 ASP H 1 31 MET H 0.000 . 2.520 2.340 2.009 2.509 . 0 0 "[ . 1 . 2]" 1 443 1 30 ASP H 1 31 MET HA 0.000 . 6.000 4.524 4.173 4.662 . 0 0 "[ . 1 . 2]" 1 444 1 30 ASP H 1 32 SER H 0.000 . 4.260 3.525 3.122 3.872 . 0 0 "[ . 1 . 2]" 1 445 1 30 ASP HA 1 30 ASP HB2 0.000 . 2.590 2.384 2.215 2.523 . 0 0 "[ . 1 . 2]" 1 446 1 30 ASP HA 1 30 ASP QB 0.000 . 2.370 2.270 2.143 2.363 . 0 0 "[ . 1 . 2]" 1 447 1 30 ASP HA 1 30 ASP HB3 0.000 . 2.690 2.865 2.845 2.879 0.189 10 0 "[ . 1 . 2]" 1 448 1 30 ASP HA 1 31 MET H 0.000 . 3.110 3.158 3.125 3.192 0.082 7 0 "[ . 1 . 2]" 1 449 1 31 MET H 1 31 MET HA 0.000 . 2.400 2.332 2.313 2.351 . 0 0 "[ . 1 . 2]" 1 450 1 31 MET H 1 31 MET HB2 0.000 . 3.920 3.251 3.019 3.935 0.015 4 0 "[ . 1 . 2]" 1 451 1 31 MET H 1 31 MET QB 0.000 . 3.680 3.001 2.868 3.411 . 0 0 "[ . 1 . 2]" 1 452 1 31 MET H 1 31 MET HB3 0.000 . 3.920 3.701 2.947 3.971 0.051 9 0 "[ . 1 . 2]" 1 453 1 31 MET H 1 32 SER H 0.000 . 2.900 2.747 2.597 2.926 0.026 3 0 "[ . 1 . 2]" 1 454 1 31 MET H 1 33 ASP H 0.000 . 6.000 4.202 4.034 4.382 . 0 0 "[ . 1 . 2]" 1 455 1 31 MET H 1 34 GLU QG 0.000 . 7.000 5.934 5.337 6.223 . 0 0 "[ . 1 . 2]" 1 456 1 31 MET HA 1 32 SER H 0.000 . 3.390 3.113 3.054 3.232 . 0 0 "[ . 1 . 2]" 1 457 1 31 MET HA 1 33 ASP H 0.000 . 3.640 3.161 3.096 3.279 . 0 0 "[ . 1 . 2]" 1 458 1 31 MET HA 1 34 GLU H 0.000 . 6.000 3.794 3.534 4.001 . 0 0 "[ . 1 . 2]" 1 459 1 31 MET HB2 1 32 SER H 0.000 . 6.000 4.309 3.832 4.569 . 0 0 "[ . 1 . 2]" 1 460 1 31 MET HB3 1 32 SER H 0.000 . 6.000 4.002 3.756 4.546 . 0 0 "[ . 1 . 2]" 1 461 1 32 SER H 1 32 SER HA 0.000 . 2.800 2.859 2.853 2.873 0.073 4 0 "[ . 1 . 2]" 1 462 1 32 SER H 1 32 SER HB2 0.000 . 3.760 2.538 2.122 3.567 . 0 0 "[ . 1 . 2]" 1 463 1 32 SER H 1 32 SER QB 0.000 . 3.110 2.335 2.101 2.760 . 0 0 "[ . 1 . 2]" 1 464 1 32 SER H 1 32 SER HB3 0.000 . 3.760 3.123 2.453 3.598 . 0 0 "[ . 1 . 2]" 1 465 1 32 SER H 1 33 ASP H 0.000 . 3.080 2.661 2.548 2.809 . 0 0 "[ . 1 . 2]" 1 466 1 32 SER H 1 35 VAL QG 0.000 . 8.400 4.563 4.296 4.931 . 0 0 "[ . 1 . 2]" 1 467 1 32 SER HA 1 33 ASP H 0.000 . 3.390 3.283 3.229 3.325 . 0 0 "[ . 1 . 2]" 1 468 1 32 SER HA 1 34 GLU H 0.000 . 3.300 3.354 3.330 3.376 0.076 2 0 "[ . 1 . 2]" 1 469 1 32 SER QB 1 35 VAL QG 0.000 . 8.040 3.122 2.669 3.720 . 0 0 "[ . 1 . 2]" 1 470 1 32 SER HB2 1 35 VAL MG1 0.000 . 9.650 4.029 2.841 5.440 . 0 0 "[ . 1 . 2]" 1 471 1 32 SER HB2 1 35 VAL MG2 0.000 . 9.650 5.329 4.428 6.021 . 0 0 "[ . 1 . 2]" 1 472 1 32 SER HB3 1 35 VAL MG1 0.000 . 9.650 3.535 2.765 4.273 . 0 0 "[ . 1 . 2]" 1 473 1 32 SER HB3 1 35 VAL MG2 0.000 . 9.650 5.156 4.242 5.958 . 0 0 "[ . 1 . 2]" 1 474 1 33 ASP H 1 33 ASP HB2 0.000 . 3.390 3.518 3.498 3.533 0.143 16 0 "[ . 1 . 2]" 1 475 1 33 ASP H 1 33 ASP QB 0.000 . 2.940 2.398 2.202 2.467 . 0 0 "[ . 1 . 2]" 1 476 1 33 ASP H 1 33 ASP HB3 0.000 . 3.390 2.442 2.226 2.519 . 0 0 "[ . 1 . 2]" 1 477 1 33 ASP H 1 34 GLU H 0.000 . 2.430 2.155 2.091 2.267 . 0 0 "[ . 1 . 2]" 1 478 1 33 ASP H 1 34 GLU QB 0.000 . 7.000 3.684 3.619 3.992 . 0 0 "[ . 1 . 2]" 1 479 1 33 ASP H 1 34 GLU QG 0.000 . 6.380 3.907 3.200 4.086 . 0 0 "[ . 1 . 2]" 1 480 1 33 ASP H 1 35 VAL H 0.000 . 6.000 4.043 3.859 4.200 . 0 0 "[ . 1 . 2]" 1 481 1 33 ASP H 1 35 VAL QG 0.000 . 8.400 4.470 4.308 4.591 . 0 0 "[ . 1 . 2]" 1 482 1 33 ASP HA 1 33 ASP HB2 0.000 . 2.400 2.314 2.210 2.360 . 0 0 "[ . 1 . 2]" 1 483 1 33 ASP HA 1 33 ASP HB3 0.000 . 2.400 2.494 2.472 2.566 0.166 15 0 "[ . 1 . 2]" 1 484 1 33 ASP HA 1 34 GLU H 0.000 . 3.300 3.336 3.323 3.365 0.065 5 0 "[ . 1 . 2]" 1 485 1 33 ASP HA 1 35 VAL H 0.000 . 6.000 3.651 3.475 3.784 . 0 0 "[ . 1 . 2]" 1 486 1 33 ASP HB2 1 34 GLU H 0.000 . 6.000 4.234 4.151 4.343 . 0 0 "[ . 1 . 2]" 1 487 1 33 ASP HB3 1 34 GLU H 0.000 . 5.340 3.982 3.775 4.062 . 0 0 "[ . 1 . 2]" 1 488 1 34 GLU H 1 34 GLU HB2 0.000 . 3.240 2.190 2.145 2.290 . 0 0 "[ . 1 . 2]" 1 489 1 34 GLU H 1 34 GLU QB 0.000 . 2.730 2.166 2.124 2.261 . 0 0 "[ . 1 . 2]" 1 490 1 34 GLU H 1 34 GLU HB3 0.000 . 3.240 3.431 3.408 3.481 0.241 5 0 "[ . 1 . 2]" 1 491 1 34 GLU H 1 34 GLU QG 0.000 . 4.300 3.015 2.398 3.144 . 0 0 "[ . 1 . 2]" 1 492 1 34 GLU H 1 35 VAL H 0.000 . 2.490 2.427 2.303 2.511 0.021 15 0 "[ . 1 . 2]" 1 493 1 34 GLU H 1 35 VAL QG 0.000 . 6.510 3.856 3.183 4.009 . 0 0 "[ . 1 . 2]" 1 494 1 34 GLU HA 1 34 GLU HB2 0.000 . 2.960 2.992 2.982 3.006 0.046 15 0 "[ . 1 . 2]" 1 495 1 34 GLU HA 1 34 GLU QB 0.000 . 2.610 2.453 2.352 2.474 . 0 0 "[ . 1 . 2]" 1 496 1 34 GLU HA 1 34 GLU HB3 0.000 . 2.960 2.606 2.457 2.641 . 0 0 "[ . 1 . 2]" 1 497 1 34 GLU HA 1 35 VAL H 0.000 . 2.800 2.875 2.857 2.894 0.094 17 0 "[ . 1 . 2]" 1 498 1 34 GLU HA 1 35 VAL QG 0.000 . 8.400 4.705 4.180 4.766 . 0 0 "[ . 1 . 2]" 1 499 1 34 GLU QB 1 35 VAL H 0.000 . 7.000 3.624 3.578 3.670 . 0 0 "[ . 1 . 2]" 1 500 1 35 VAL H 1 35 VAL HA 0.000 . 2.650 2.873 2.859 2.878 0.228 5 0 "[ . 1 . 2]" 1 501 1 35 VAL H 1 35 VAL HB 0.000 . 2.400 2.472 2.442 2.495 0.095 3 0 "[ . 1 . 2]" 1 502 1 35 VAL H 1 35 VAL QG 0.000 . 3.970 2.682 2.437 2.937 . 0 0 "[ . 1 . 2]" 1 503 1 35 VAL H 1 36 GLY H 0.000 . 4.170 4.244 4.212 4.282 0.112 4 0 "[ . 1 . 2]" 1 504 1 35 VAL HA 1 35 VAL HB 0.000 . 2.550 2.635 2.577 2.834 0.284 6 0 "[ . 1 . 2]" 1 505 1 35 VAL HA 1 35 VAL MG1 0.000 . 3.460 3.049 2.487 3.099 . 0 0 "[ . 1 . 2]" 1 506 1 35 VAL HA 1 35 VAL MG2 0.000 . 3.460 2.173 2.118 2.386 . 0 0 "[ . 1 . 2]" 1 507 1 35 VAL HA 1 36 GLY H 0.000 . 2.400 2.264 2.159 2.410 0.010 5 0 "[ . 1 . 2]" 1 508 1 35 VAL HA 1 37 CYS H 0.000 . 3.450 3.043 2.997 3.189 . 0 0 "[ . 1 . 2]" 1 509 1 35 VAL HB 1 36 GLY H 0.000 . 3.670 3.764 3.707 3.813 0.143 3 0 "[ . 1 . 2]" 1 510 1 35 VAL QG 1 36 GLY H 0.000 . 4.350 1.935 1.813 2.142 . 0 0 "[ . 1 . 2]" 1 511 1 35 VAL QG 1 36 GLY QA 0.000 . 7.670 2.702 2.666 2.896 . 0 0 "[ . 1 . 2]" 1 512 1 35 VAL QG 1 37 CYS H 0.000 . 8.400 3.676 3.590 3.917 . 0 0 "[ . 1 . 2]" 1 513 1 35 VAL MG1 1 36 GLY H 0.000 . 5.380 2.378 2.154 2.604 . 0 0 "[ . 1 . 2]" 1 514 1 35 VAL MG2 1 36 GLY H 0.000 . 5.380 2.133 1.849 3.799 . 0 0 "[ . 1 . 2]" 1 515 1 36 GLY H 1 36 GLY HA2 0.000 . 2.650 2.302 2.282 2.330 . 0 0 "[ . 1 . 2]" 1 516 1 36 GLY H 1 36 GLY QA 0.000 . 2.370 2.197 2.188 2.210 . 0 0 "[ . 1 . 2]" 1 517 1 36 GLY H 1 36 GLY HA3 0.000 . 2.650 2.780 2.746 2.808 0.158 5 0 "[ . 1 . 2]" 1 518 1 36 GLY H 1 37 CYS H 0.000 . 2.590 2.658 2.610 2.682 0.092 4 0 "[ . 1 . 2]" 1 519 1 36 GLY QA 1 37 CYS H 0.000 . 2.930 2.804 2.752 2.821 . 0 0 "[ . 1 . 2]" 1 520 1 36 GLY QA 1 38 VAL H 0.000 . 7.000 4.470 3.918 4.754 . 0 0 "[ . 1 . 2]" 1 521 1 36 GLY HA2 1 37 CYS H 0.000 . 3.210 3.114 2.952 3.222 0.012 13 0 "[ . 1 . 2]" 1 522 1 36 GLY HA3 1 37 CYS H 0.000 . 3.210 3.193 3.086 3.287 0.077 10 0 "[ . 1 . 2]" 1 523 1 37 CYS H 1 37 CYS HA 0.000 . 2.620 2.798 2.722 2.861 0.241 4 0 "[ . 1 . 2]" 1 524 1 37 CYS H 1 37 CYS HB2 0.000 . 3.020 2.345 1.850 2.867 . 0 0 "[ . 1 . 2]" 1 525 1 37 CYS H 1 37 CYS QB 0.000 . 2.580 2.135 1.839 2.199 . 0 0 "[ . 1 . 2]" 1 526 1 37 CYS H 1 37 CYS HB3 0.000 . 3.020 2.629 2.005 3.236 0.216 10 0 "[ . 1 . 2]" 1 527 1 37 CYS H 1 38 VAL H 0.000 . 3.330 2.836 2.592 3.172 . 0 0 "[ . 1 . 2]" 1 528 1 37 CYS HA 1 37 CYS HB2 0.000 . 2.680 2.428 2.196 2.802 0.122 10 0 "[ . 1 . 2]" 1 529 1 37 CYS HA 1 37 CYS QB 0.000 . 2.400 2.288 2.125 2.418 0.018 4 0 "[ . 1 . 2]" 1 530 1 37 CYS HA 1 37 CYS HB3 0.000 . 2.680 2.842 2.567 2.882 0.202 3 0 "[ . 1 . 2]" 1 531 1 37 CYS HA 1 38 VAL H 0.000 . 3.610 3.506 3.478 3.523 . 0 0 "[ . 1 . 2]" 1 532 1 37 CYS HA 1 38 VAL QG 0.000 . 8.400 4.042 3.748 4.857 . 0 0 "[ . 1 . 2]" 1 533 1 37 CYS QB 1 38 VAL H 0.000 . 3.120 2.013 1.856 2.343 . 0 0 "[ . 1 . 2]" 1 534 1 37 CYS HB2 1 38 VAL H 0.000 . 3.520 3.324 2.350 3.535 0.015 6 0 "[ . 1 . 2]" 1 535 1 37 CYS HB2 1 39 ASN H 0.000 . 5.340 5.326 4.762 5.403 0.063 6 0 "[ . 1 . 2]" 1 536 1 37 CYS HB3 1 38 VAL H 0.000 . 3.520 2.045 1.864 2.387 . 0 0 "[ . 1 . 2]" 1 537 1 37 CYS HB3 1 39 ASN H 0.000 . 5.340 4.473 4.224 5.025 . 0 0 "[ . 1 . 2]" 1 538 1 38 VAL H 1 38 VAL HA 0.000 . 2.900 2.957 2.944 2.966 0.066 13 0 "[ . 1 . 2]" 1 539 1 38 VAL H 1 38 VAL HB 0.000 . 2.710 2.724 2.694 2.741 0.031 11 0 "[ . 1 . 2]" 1 540 1 38 VAL H 1 39 ASN H 0.000 . 2.930 2.756 2.415 2.956 0.026 5 0 "[ . 1 . 2]" 1 541 1 38 VAL HA 1 39 ASN H 0.000 . 2.520 2.556 2.496 2.588 0.068 8 0 "[ . 1 . 2]" 1 542 1 38 VAL HB 1 39 ASN H 0.000 . 4.540 4.274 4.190 4.469 . 0 0 "[ . 1 . 2]" 1 543 1 38 VAL QG 1 39 ASN H 0.000 . 6.720 3.688 3.499 3.728 . 0 0 "[ . 1 . 2]" 1 stop_ save_
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