NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
468680 | 1a7i | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1a7i 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 446 _Distance_constraint_stats_list.Viol_count 36 _Distance_constraint_stats_list.Viol_total 3.666 _Distance_constraint_stats_list.Viol_max 0.285 _Distance_constraint_stats_list.Viol_rms 0.0346 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0082 _Distance_constraint_stats_list.Viol_average_violations_only 0.1018 _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 9 LYS 0.000 0.000 . 0 "[ ]" 1 10 CYS 0.068 0.068 1 0 "[ ]" 1 11 GLY 0.000 0.000 . 0 "[ ]" 1 12 ALA 0.177 0.177 1 0 "[ ]" 1 13 CYS 0.417 0.177 1 0 "[ ]" 1 14 GLY 0.106 0.071 1 0 "[ ]" 1 15 ARG 0.220 0.089 1 0 "[ ]" 1 16 THR 0.000 0.000 . 0 "[ ]" 1 17 VAL 0.560 0.285 1 0 "[ ]" 1 18 TYR 0.000 0.000 . 0 "[ ]" 1 20 ALA 0.056 0.056 1 0 "[ ]" 1 21 GLU 0.000 0.000 . 0 "[ ]" 1 22 GLU 0.000 0.000 . 0 "[ ]" 1 23 VAL 0.000 0.000 . 0 "[ ]" 1 24 GLN 0.009 0.009 1 0 "[ ]" 1 25 CYS 0.000 0.000 . 0 "[ ]" 1 27 GLY 0.000 0.000 . 0 "[ ]" 1 28 ARG 0.188 0.171 1 0 "[ ]" 1 29 SER 0.264 0.255 1 0 "[ ]" 1 30 PHE 0.215 0.215 1 0 "[ ]" 1 31 HIS 0.510 0.285 1 0 "[ ]" 1 32 ARG 0.417 0.215 1 0 "[ ]" 1 33 CYS 0.000 0.000 . 0 "[ ]" 1 34 CYS 0.000 0.000 . 0 "[ ]" 1 35 PHE 0.036 0.036 1 0 "[ ]" 1 36 LEU 0.309 0.177 1 0 "[ ]" 1 37 CYS 0.179 0.094 1 0 "[ ]" 1 38 MET 0.000 0.000 . 0 "[ ]" 1 39 VAL 0.120 0.094 1 0 "[ ]" 1 40 CYS 0.341 0.113 1 0 "[ ]" 1 41 ARG 0.197 0.110 1 0 "[ ]" 1 42 LYS 0.144 0.144 1 0 "[ ]" 1 43 ASN 0.000 0.000 . 0 "[ ]" 1 44 LEU 0.000 0.000 . 0 "[ ]" 1 45 ASP 0.051 0.051 1 0 "[ ]" 1 47 THR 0.000 0.000 . 0 "[ ]" 1 48 THR 0.126 0.126 1 0 "[ ]" 1 49 VAL 0.386 0.173 1 0 "[ ]" 1 50 ALA 0.000 0.000 . 0 "[ ]" 1 51 ILE 0.000 0.000 . 0 "[ ]" 1 52 HIS 0.000 0.000 . 0 "[ ]" 1 53 ASP 0.000 0.000 . 0 "[ ]" 1 54 ALA 0.000 0.000 . 0 "[ ]" 1 55 GLU 0.000 0.000 . 0 "[ ]" 1 56 VAL 0.000 0.000 . 0 "[ ]" 1 57 TYR 0.000 0.000 . 0 "[ ]" 1 58 CYS 0.437 0.144 1 0 "[ ]" 1 59 LYS 0.063 0.063 1 0 "[ ]" 1 60 SER 0.000 0.000 . 0 "[ ]" 1 61 CYS 0.134 0.113 1 0 "[ ]" 1 62 TYR 0.000 0.000 . 0 "[ ]" 1 63 GLY 0.000 0.000 . 0 "[ ]" 1 64 LYS 0.000 0.000 . 0 "[ ]" 1 65 LYS 0.000 0.000 . 0 "[ ]" 1 66 TYR 0.000 0.000 . 0 "[ ]" 1 67 GLY 0.000 0.000 . 0 "[ ]" 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 LYS H 1 9 LYS QE 4.000 . 5.000 4.238 4.238 4.238 . 0 0 "[ ]" 1 2 1 9 LYS H 1 9 LYS QG 4.000 . 5.000 3.048 3.048 3.048 . 0 0 "[ ]" 1 3 1 9 LYS QB 1 10 CYS H 4.000 . 5.000 2.857 2.857 2.857 . 0 0 "[ ]" 1 4 1 10 CYS H 1 10 CYS HA 2.500 . 2.700 2.768 2.768 2.768 0.068 1 0 "[ ]" 1 5 1 10 CYS H 1 10 CYS HB3 3.000 . 3.300 2.008 2.008 2.008 . 0 0 "[ ]" 1 6 1 10 CYS H 1 11 GLY H 4.000 . 5.000 4.522 4.522 4.522 . 0 0 "[ ]" 1 7 1 10 CYS H 1 17 VAL H 4.000 . 6.000 3.965 3.965 3.965 . 0 0 "[ ]" 1 8 1 10 CYS H 1 17 VAL MG1 4.000 . 6.000 4.160 4.160 4.160 . 0 0 "[ ]" 1 9 1 10 CYS H 1 17 VAL MG2 4.000 . 5.000 2.866 2.866 2.866 . 0 0 "[ ]" 1 10 1 10 CYS HA 1 11 GLY H 2.500 . 2.700 2.395 2.395 2.395 . 0 0 "[ ]" 1 11 1 10 CYS HA 1 12 ALA H 4.000 . 5.000 4.109 4.109 4.109 . 0 0 "[ ]" 1 12 1 10 CYS HA 1 13 CYS H 4.000 . 6.000 5.710 5.710 5.710 . 0 0 "[ ]" 1 13 1 10 CYS HA 1 30 PHE HA 3.000 . 3.300 2.600 2.600 2.600 . 0 0 "[ ]" 1 14 1 10 CYS HB2 1 17 VAL MG1 4.000 . 5.000 2.719 2.719 2.719 . 0 0 "[ ]" 1 15 1 10 CYS HB2 1 17 VAL MG2 3.000 . 3.300 2.663 2.663 2.663 . 0 0 "[ ]" 1 16 1 10 CYS HB2 1 31 HIS HE1 3.000 . 3.300 2.863 2.863 2.863 . 0 0 "[ ]" 1 17 1 10 CYS HB3 1 11 GLY H 4.000 . 5.000 3.944 3.944 3.944 . 0 0 "[ ]" 1 18 1 10 CYS HB3 1 12 ALA H 4.000 . 5.000 3.743 3.743 3.743 . 0 0 "[ ]" 1 19 1 10 CYS HB3 1 13 CYS H 4.000 . 5.000 3.591 3.591 3.591 . 0 0 "[ ]" 1 20 1 10 CYS HB3 1 14 GLY H 4.000 . 5.000 2.052 2.052 2.052 . 0 0 "[ ]" 1 21 1 10 CYS HB3 1 15 ARG H 4.000 . 5.000 3.134 3.134 3.134 . 0 0 "[ ]" 1 22 1 11 GLY H 1 11 GLY HA2 3.000 . 3.300 2.869 2.869 2.869 . 0 0 "[ ]" 1 23 1 11 GLY H 1 11 GLY HA3 3.000 . 3.300 2.213 2.213 2.213 . 0 0 "[ ]" 1 24 1 11 GLY H 1 12 ALA H 4.000 . 5.000 2.415 2.415 2.415 . 0 0 "[ ]" 1 25 1 11 GLY H 1 12 ALA MB 4.000 . 6.000 4.073 4.073 4.073 . 0 0 "[ ]" 1 26 1 11 GLY H 1 17 VAL MG2 4.000 . 6.000 5.015 5.015 5.015 . 0 0 "[ ]" 1 27 1 11 GLY H 1 30 PHE HA 4.000 . 5.000 3.252 3.252 3.252 . 0 0 "[ ]" 1 28 1 11 GLY H 1 30 PHE QD 4.000 . 7.200 1.847 1.847 1.847 . 0 0 "[ ]" 1 29 1 11 GLY H 1 30 PHE QE 4.000 . 7.200 2.972 2.972 2.972 . 0 0 "[ ]" 1 30 1 11 GLY HA2 1 12 ALA H 4.000 . 5.000 3.519 3.519 3.519 . 0 0 "[ ]" 1 31 1 11 GLY HA3 1 12 ALA H 4.000 . 5.000 3.024 3.024 3.024 . 0 0 "[ ]" 1 32 1 12 ALA H 1 12 ALA HA 3.000 . 3.300 2.896 2.896 2.896 . 0 0 "[ ]" 1 33 1 12 ALA H 1 12 ALA MB 3.000 . 3.300 2.206 2.206 2.206 . 0 0 "[ ]" 1 34 1 12 ALA H 1 13 CYS H 3.000 . 3.300 2.858 2.858 2.858 . 0 0 "[ ]" 1 35 1 12 ALA H 1 14 GLY H 4.000 . 5.000 4.455 4.455 4.455 . 0 0 "[ ]" 1 36 1 12 ALA H 1 30 PHE HA 4.000 . 5.000 4.802 4.802 4.802 . 0 0 "[ ]" 1 37 1 12 ALA H 1 30 PHE QD 3.000 . 5.500 3.241 3.241 3.241 . 0 0 "[ ]" 1 38 1 12 ALA H 1 30 PHE QE 4.000 . 7.200 4.544 4.544 4.544 . 0 0 "[ ]" 1 39 1 12 ALA HA 1 13 CYS H 3.000 . 3.300 3.477 3.477 3.477 0.177 1 0 "[ ]" 1 40 1 12 ALA MB 1 13 CYS H 3.000 . 3.300 2.002 2.002 2.002 . 0 0 "[ ]" 1 41 1 12 ALA MB 1 14 GLY H 4.000 . 6.000 4.547 4.547 4.547 . 0 0 "[ ]" 1 42 1 12 ALA MB 1 30 PHE QD 3.000 . 5.500 4.093 4.093 4.093 . 0 0 "[ ]" 1 43 1 13 CYS H 1 13 CYS HA 3.000 . 3.300 2.799 2.799 2.799 . 0 0 "[ ]" 1 44 1 13 CYS H 1 13 CYS HB2 4.000 . 5.000 3.690 3.690 3.690 . 0 0 "[ ]" 1 45 1 13 CYS H 1 13 CYS HB3 3.000 . 3.300 3.380 3.380 3.380 0.080 1 0 "[ ]" 1 46 1 13 CYS H 1 14 GLY H 3.000 . 3.300 3.105 3.105 3.105 . 0 0 "[ ]" 1 47 1 13 CYS H 1 14 GLY HA2 4.000 . 5.000 5.008 5.008 5.008 0.008 1 0 "[ ]" 1 48 1 13 CYS HA 1 13 CYS HB2 3.000 . 3.300 2.828 2.828 2.828 . 0 0 "[ ]" 1 49 1 13 CYS HA 1 13 CYS HB3 2.500 . 2.700 2.058 2.058 2.058 . 0 0 "[ ]" 1 50 1 13 CYS HA 1 14 GLY H 4.000 . 5.000 3.459 3.459 3.459 . 0 0 "[ ]" 1 51 1 13 CYS HB3 1 14 GLY H 3.000 . 3.300 3.371 3.371 3.371 0.071 1 0 "[ ]" 1 52 1 13 CYS HB3 1 15 ARG H 3.000 . 3.300 3.381 3.381 3.381 0.081 1 0 "[ ]" 1 53 1 14 GLY H 1 14 GLY HA2 3.000 . 3.300 2.422 2.422 2.422 . 0 0 "[ ]" 1 54 1 14 GLY H 1 14 GLY HA3 3.000 . 3.300 2.954 2.954 2.954 . 0 0 "[ ]" 1 55 1 14 GLY H 1 15 ARG H 3.000 . 3.300 1.773 1.773 1.773 0.027 1 0 "[ ]" 1 56 1 14 GLY HA2 1 15 ARG H 3.000 . 3.300 3.289 3.289 3.289 . 0 0 "[ ]" 1 57 1 14 GLY HA3 1 15 ARG H 4.000 . 5.000 3.554 3.554 3.554 . 0 0 "[ ]" 1 58 1 15 ARG H 1 15 ARG HB2 3.000 . 3.300 2.091 2.091 2.091 . 0 0 "[ ]" 1 59 1 15 ARG H 1 15 ARG HB3 3.000 . 3.300 3.389 3.389 3.389 0.089 1 0 "[ ]" 1 60 1 15 ARG H 1 15 ARG QG 3.000 . 3.300 2.478 2.478 2.478 . 0 0 "[ ]" 1 61 1 15 ARG H 1 31 HIS HE1 3.000 . 3.300 1.984 1.984 1.984 . 0 0 "[ ]" 1 62 1 15 ARG HB2 1 16 THR H 4.000 . 6.000 3.412 3.412 3.412 . 0 0 "[ ]" 1 63 1 15 ARG HB2 1 31 HIS HE1 2.500 . 2.700 1.988 1.988 1.988 . 0 0 "[ ]" 1 64 1 15 ARG HB3 1 16 THR H 4.000 . 5.000 2.033 2.033 2.033 . 0 0 "[ ]" 1 65 1 15 ARG HB3 1 31 HIS HE1 3.000 . 3.300 3.322 3.322 3.322 0.022 1 0 "[ ]" 1 66 1 16 THR H 1 16 THR HB 4.000 . 5.000 2.561 2.561 2.561 . 0 0 "[ ]" 1 67 1 16 THR HB 1 17 VAL H 4.000 . 5.000 4.555 4.555 4.555 . 0 0 "[ ]" 1 68 1 16 THR MG 1 17 VAL H 4.000 . 6.000 3.431 3.431 3.431 . 0 0 "[ ]" 1 69 1 16 THR MG 1 18 TYR H 4.000 . 6.000 4.221 4.221 4.221 . 0 0 "[ ]" 1 70 1 17 VAL H 1 17 VAL HB 3.000 . 3.300 3.356 3.356 3.356 0.056 1 0 "[ ]" 1 71 1 17 VAL H 1 17 VAL MG1 4.000 . 5.000 3.024 3.024 3.024 . 0 0 "[ ]" 1 72 1 17 VAL H 1 17 VAL MG2 3.000 . 3.300 1.582 1.582 1.582 0.218 1 0 "[ ]" 1 73 1 17 VAL H 1 31 HIS HD2 3.000 . 3.300 3.585 3.585 3.585 0.285 1 0 "[ ]" 1 74 1 17 VAL HA 1 17 VAL MG1 3.000 . 3.300 2.255 2.255 2.255 . 0 0 "[ ]" 1 75 1 17 VAL HA 1 17 VAL MG2 3.000 . 3.300 2.934 2.934 2.934 . 0 0 "[ ]" 1 76 1 17 VAL HA 1 18 TYR H 3.000 . 3.300 2.472 2.472 2.472 . 0 0 "[ ]" 1 77 1 17 VAL HB 1 18 TYR H 4.000 . 5.000 3.148 3.148 3.148 . 0 0 "[ ]" 1 78 1 17 VAL MG1 1 18 TYR H 4.000 . 5.000 3.495 3.495 3.495 . 0 0 "[ ]" 1 79 1 17 VAL MG1 1 21 GLU QG 4.000 . 5.000 3.492 3.492 3.492 . 0 0 "[ ]" 1 80 1 17 VAL MG1 1 22 GLU H 4.000 . 6.000 4.085 4.085 4.085 . 0 0 "[ ]" 1 81 1 17 VAL MG1 1 22 GLU QB 3.000 . 3.300 1.997 1.997 1.997 . 0 0 "[ ]" 1 82 1 17 VAL MG1 1 22 GLU QG 4.000 . 5.000 3.615 3.615 3.615 . 0 0 "[ ]" 1 83 1 17 VAL MG1 1 23 VAL H 4.000 . 6.000 3.467 3.467 3.467 . 0 0 "[ ]" 1 84 1 17 VAL MG1 1 29 SER HB2 3.000 . 3.300 2.421 2.421 2.421 . 0 0 "[ ]" 1 85 1 17 VAL MG1 1 31 HIS HA 4.000 . 5.000 2.037 2.037 2.037 . 0 0 "[ ]" 1 86 1 17 VAL MG1 1 31 HIS HD2 4.000 . 5.000 2.115 2.115 2.115 . 0 0 "[ ]" 1 87 1 17 VAL MG1 1 31 HIS HE1 4.000 . 5.000 4.184 4.184 4.184 . 0 0 "[ ]" 1 88 1 17 VAL MG1 1 32 ARG H 4.000 . 5.000 3.172 3.172 3.172 . 0 0 "[ ]" 1 89 1 17 VAL MG1 1 35 PHE QE 4.000 . 7.200 5.383 5.383 5.383 . 0 0 "[ ]" 1 90 1 17 VAL MG2 1 18 TYR H 4.000 . 5.000 4.181 4.181 4.181 . 0 0 "[ ]" 1 91 1 17 VAL MG2 1 21 GLU QG 4.000 . 6.000 4.478 4.478 4.478 . 0 0 "[ ]" 1 92 1 17 VAL MG2 1 22 GLU QB 4.000 . 5.000 3.472 3.472 3.472 . 0 0 "[ ]" 1 93 1 17 VAL MG2 1 22 GLU QG 4.000 . 6.000 4.462 4.462 4.462 . 0 0 "[ ]" 1 94 1 17 VAL MG2 1 29 SER HB2 3.000 . 3.300 2.774 2.774 2.774 . 0 0 "[ ]" 1 95 1 17 VAL MG2 1 30 PHE HA 4.000 . 5.000 3.592 3.592 3.592 . 0 0 "[ ]" 1 96 1 17 VAL MG2 1 31 HIS H 4.000 . 5.000 4.188 4.188 4.188 . 0 0 "[ ]" 1 97 1 17 VAL MG2 1 31 HIS HA 4.000 . 5.000 4.169 4.169 4.169 . 0 0 "[ ]" 1 98 1 17 VAL MG2 1 31 HIS HD2 4.000 . 5.000 3.360 3.360 3.360 . 0 0 "[ ]" 1 99 1 17 VAL MG2 1 31 HIS HE1 4.000 . 5.000 3.837 3.837 3.837 . 0 0 "[ ]" 1 100 1 18 TYR H 1 18 TYR QD 4.000 . 7.200 4.497 4.497 4.497 . 0 0 "[ ]" 1 101 1 18 TYR QB 1 18 TYR QD 2.500 . 4.900 2.167 2.167 2.167 . 0 0 "[ ]" 1 102 1 20 ALA H 1 20 ALA HA 2.500 . 2.700 2.756 2.756 2.756 0.056 1 0 "[ ]" 1 103 1 20 ALA MB 1 21 GLU H 4.000 . 5.000 2.323 2.323 2.323 . 0 0 "[ ]" 1 104 1 21 GLU H 1 21 GLU QB 3.000 . 3.300 2.833 2.833 2.833 . 0 0 "[ ]" 1 105 1 21 GLU H 1 21 GLU QG 4.000 . 5.000 2.705 2.705 2.705 . 0 0 "[ ]" 1 106 1 21 GLU H 1 22 GLU H 3.000 . 3.300 3.226 3.226 3.226 . 0 0 "[ ]" 1 107 1 21 GLU HA 1 22 GLU H 4.000 . 5.000 2.983 2.983 2.983 . 0 0 "[ ]" 1 108 1 21 GLU QB 1 22 GLU H 4.000 . 5.000 4.190 4.190 4.190 . 0 0 "[ ]" 1 109 1 21 GLU QB 1 31 HIS HD2 3.000 . 3.300 2.991 2.991 2.991 . 0 0 "[ ]" 1 110 1 21 GLU QG 1 31 HIS HD2 3.000 . 3.300 2.901 2.901 2.901 . 0 0 "[ ]" 1 111 1 21 GLU QG 1 32 ARG H 4.000 . 5.000 4.462 4.462 4.462 . 0 0 "[ ]" 1 112 1 22 GLU H 1 22 GLU HA 3.000 . 3.300 2.890 2.890 2.890 . 0 0 "[ ]" 1 113 1 22 GLU H 1 22 GLU QB 3.000 . 3.300 3.002 3.002 3.002 . 0 0 "[ ]" 1 114 1 22 GLU H 1 22 GLU QG 3.000 . 3.300 2.572 2.572 2.572 . 0 0 "[ ]" 1 115 1 22 GLU H 1 23 VAL H 4.000 . 5.000 4.313 4.313 4.313 . 0 0 "[ ]" 1 116 1 22 GLU HA 1 23 VAL H 2.500 . 2.700 2.249 2.249 2.249 . 0 0 "[ ]" 1 117 1 22 GLU QB 1 23 VAL H 3.000 . 3.300 2.699 2.699 2.699 . 0 0 "[ ]" 1 118 1 22 GLU QB 1 29 SER HB2 2.500 . 2.700 2.511 2.511 2.511 . 0 0 "[ ]" 1 119 1 22 GLU QG 1 23 VAL H 4.000 . 5.000 4.277 4.277 4.277 . 0 0 "[ ]" 1 120 1 23 VAL H 1 23 VAL HB 3.000 . 3.300 2.739 2.739 2.739 . 0 0 "[ ]" 1 121 1 23 VAL H 1 23 VAL MG1 4.000 . 5.000 3.900 3.900 3.900 . 0 0 "[ ]" 1 122 1 23 VAL H 1 23 VAL MG2 4.000 . 6.000 2.828 2.828 2.828 . 0 0 "[ ]" 1 123 1 23 VAL H 1 30 PHE H 4.000 . 5.000 2.857 2.857 2.857 . 0 0 "[ ]" 1 124 1 23 VAL HA 1 24 GLN H 2.500 . 2.700 2.291 2.291 2.291 . 0 0 "[ ]" 1 125 1 23 VAL HB 1 24 GLN H 4.000 . 5.000 3.991 3.991 3.991 . 0 0 "[ ]" 1 126 1 23 VAL MG1 1 24 GLN H 4.000 . 5.000 2.484 2.484 2.484 . 0 0 "[ ]" 1 127 1 23 VAL MG1 1 24 GLN HA 4.000 . 5.000 4.165 4.165 4.165 . 0 0 "[ ]" 1 128 1 23 VAL MG1 1 30 PHE H 4.000 . 6.000 5.007 5.007 5.007 . 0 0 "[ ]" 1 129 1 23 VAL MG1 1 30 PHE QD 4.000 . 7.200 5.015 5.015 5.015 . 0 0 "[ ]" 1 130 1 23 VAL MG1 1 35 PHE QD 4.000 . 7.200 4.378 4.378 4.378 . 0 0 "[ ]" 1 131 1 23 VAL MG1 1 35 PHE QE 4.000 . 7.200 3.186 3.186 3.186 . 0 0 "[ ]" 1 132 1 23 VAL MG1 1 35 PHE HZ 4.000 . 5.000 3.194 3.194 3.194 . 0 0 "[ ]" 1 133 1 23 VAL MG2 1 24 GLN H 4.000 . 5.000 4.185 4.185 4.185 . 0 0 "[ ]" 1 134 1 23 VAL MG2 1 30 PHE QD 4.000 . 7.200 5.376 5.376 5.376 . 0 0 "[ ]" 1 135 1 23 VAL MG2 1 32 ARG H 4.000 . 5.000 4.011 4.011 4.011 . 0 0 "[ ]" 1 136 1 24 GLN H 1 24 GLN QB 3.000 . 3.300 2.491 2.491 2.491 . 0 0 "[ ]" 1 137 1 24 GLN H 1 24 GLN QG 4.000 . 5.000 2.538 2.538 2.538 . 0 0 "[ ]" 1 138 1 24 GLN H 1 25 CYS H 4.000 . 5.000 4.523 4.523 4.523 . 0 0 "[ ]" 1 139 1 24 GLN HA 1 24 GLN QG 3.000 . 3.300 2.486 2.486 2.486 . 0 0 "[ ]" 1 140 1 24 GLN HA 1 25 CYS H 2.500 . 2.700 2.172 2.172 2.172 . 0 0 "[ ]" 1 141 1 24 GLN HA 1 28 ARG H 4.000 . 6.000 6.009 6.009 6.009 0.009 1 0 "[ ]" 1 142 1 24 GLN HA 1 30 PHE H 4.000 . 5.000 4.339 4.339 4.339 . 0 0 "[ ]" 1 143 1 24 GLN QB 1 25 CYS H 3.000 . 3.300 2.950 2.950 2.950 . 0 0 "[ ]" 1 144 1 24 GLN QG 1 25 CYS H 4.000 . 5.000 4.099 4.099 4.099 . 0 0 "[ ]" 1 145 1 25 CYS H 1 25 CYS QB 3.000 . 3.300 2.672 2.672 2.672 . 0 0 "[ ]" 1 146 1 25 CYS H 1 28 ARG H 4.000 . 5.000 4.323 4.323 4.323 . 0 0 "[ ]" 1 147 1 25 CYS H 1 29 SER H 4.000 . 6.000 4.835 4.835 4.835 . 0 0 "[ ]" 1 148 1 25 CYS H 1 29 SER HA 4.000 . 5.000 2.698 2.698 2.698 . 0 0 "[ ]" 1 149 1 25 CYS H 1 30 PHE QE 4.000 . 7.200 4.980 4.980 4.980 . 0 0 "[ ]" 1 150 1 25 CYS QB 1 28 ARG H 4.000 . 5.000 4.470 4.470 4.470 . 0 0 "[ ]" 1 151 1 25 CYS QB 1 30 PHE QD 3.000 . 3.300 2.673 2.673 2.673 . 0 0 "[ ]" 1 152 1 25 CYS QB 1 30 PHE QE 3.000 . 5.500 2.188 2.188 2.188 . 0 0 "[ ]" 1 153 1 25 CYS QB 1 35 PHE HZ 3.000 . 3.300 2.599 2.599 2.599 . 0 0 "[ ]" 1 154 1 27 GLY H 1 28 ARG H 4.000 . 5.000 2.332 2.332 2.332 . 0 0 "[ ]" 1 155 1 27 GLY QA 1 28 ARG H 4.000 . 5.000 2.783 2.783 2.783 . 0 0 "[ ]" 1 156 1 28 ARG H 1 28 ARG QB 3.000 . 3.300 2.789 2.789 2.789 . 0 0 "[ ]" 1 157 1 28 ARG H 1 28 ARG QD 4.000 . 7.200 1.629 1.629 1.629 0.171 1 0 "[ ]" 1 158 1 28 ARG H 1 28 ARG QG 3.000 . 3.300 2.965 2.965 2.965 . 0 0 "[ ]" 1 159 1 28 ARG H 1 30 PHE QE 4.000 . 7.200 5.325 5.325 5.325 . 0 0 "[ ]" 1 160 1 28 ARG HA 1 29 SER H 2.500 . 2.700 2.709 2.709 2.709 0.009 1 0 "[ ]" 1 161 1 28 ARG QB 1 29 SER H 4.000 . 5.000 2.250 2.250 2.250 . 0 0 "[ ]" 1 162 1 28 ARG QB 1 30 PHE QE 2.500 . 4.900 3.950 3.950 3.950 . 0 0 "[ ]" 1 163 1 28 ARG QG 1 29 SER H 3.000 . 3.300 3.005 3.005 3.005 . 0 0 "[ ]" 1 164 1 28 ARG QG 1 30 PHE H 4.000 . 5.000 4.451 4.451 4.451 . 0 0 "[ ]" 1 165 1 28 ARG QG 1 30 PHE QE 2.500 . 4.900 2.507 2.507 2.507 . 0 0 "[ ]" 1 166 1 29 SER H 1 29 SER HB2 4.000 . 5.000 2.824 2.824 2.824 . 0 0 "[ ]" 1 167 1 29 SER H 1 29 SER HB3 3.000 . 3.300 3.555 3.555 3.555 0.255 1 0 "[ ]" 1 168 1 29 SER HA 1 30 PHE H 2.500 . 2.700 2.475 2.475 2.475 . 0 0 "[ ]" 1 169 1 29 SER HB2 1 30 PHE H 4.000 . 5.000 3.441 3.441 3.441 . 0 0 "[ ]" 1 170 1 29 SER HB3 1 30 PHE H 4.000 . 5.000 2.347 2.347 2.347 . 0 0 "[ ]" 1 171 1 29 SER HB3 1 30 PHE QD 3.000 . 5.500 4.935 4.935 4.935 . 0 0 "[ ]" 1 172 1 30 PHE H 1 30 PHE HB2 3.000 . 3.300 2.838 2.838 2.838 . 0 0 "[ ]" 1 173 1 30 PHE H 1 30 PHE HB3 4.000 . 5.000 3.899 3.899 3.899 . 0 0 "[ ]" 1 174 1 30 PHE H 1 30 PHE QD 3.000 . 5.500 2.971 2.971 2.971 . 0 0 "[ ]" 1 175 1 30 PHE HA 1 30 PHE QD 3.000 . 5.500 2.631 2.631 2.631 . 0 0 "[ ]" 1 176 1 30 PHE HA 1 31 HIS H 3.000 . 3.300 2.449 2.449 2.449 . 0 0 "[ ]" 1 177 1 30 PHE HB2 1 30 PHE QD 2.500 . 4.900 2.576 2.576 2.576 . 0 0 "[ ]" 1 178 1 30 PHE HB2 1 31 HIS H 3.000 . 3.300 3.244 3.244 3.244 . 0 0 "[ ]" 1 179 1 30 PHE HB2 1 32 ARG H 4.000 . 5.000 5.215 5.215 5.215 0.215 1 0 "[ ]" 1 180 1 30 PHE HB3 1 30 PHE QD 2.500 . 4.900 2.415 2.415 2.415 . 0 0 "[ ]" 1 181 1 30 PHE HB3 1 31 HIS H 4.000 . 5.000 2.378 2.378 2.378 . 0 0 "[ ]" 1 182 1 30 PHE QD 1 31 HIS H 4.000 . 7.200 3.879 3.879 3.879 . 0 0 "[ ]" 1 183 1 30 PHE QD 1 35 PHE QD 3.000 . 5.500 3.401 3.401 3.401 . 0 0 "[ ]" 1 184 1 30 PHE QE 1 51 ILE MD 4.000 . 7.200 4.886 4.886 4.886 . 0 0 "[ ]" 1 185 1 30 PHE QE 1 56 VAL QG 4.000 . 8.700 2.040 2.040 2.040 . 0 0 "[ ]" 1 186 1 31 HIS H 1 31 HIS QB 3.000 . 3.300 2.767 2.767 2.767 . 0 0 "[ ]" 1 187 1 31 HIS H 1 34 CYS H 4.000 . 6.000 4.710 4.710 4.710 . 0 0 "[ ]" 1 188 1 31 HIS H 1 34 CYS QB 4.000 . 5.000 4.159 4.159 4.159 . 0 0 "[ ]" 1 189 1 31 HIS HA 1 32 ARG H 2.500 . 2.700 1.808 1.808 1.808 . 0 0 "[ ]" 1 190 1 31 HIS QB 1 31 HIS HD2 2.500 . 2.700 2.521 2.521 2.521 . 0 0 "[ ]" 1 191 1 31 HIS QB 1 32 ARG H 4.000 . 5.000 2.380 2.380 2.380 . 0 0 "[ ]" 1 192 1 31 HIS QB 1 34 CYS H 3.000 . 3.300 2.312 2.312 2.312 . 0 0 "[ ]" 1 193 1 31 HIS HD2 1 32 ARG H 3.000 . 3.300 3.502 3.502 3.502 0.202 1 0 "[ ]" 1 194 1 32 ARG H 1 32 ARG QB 3.000 . 3.300 2.343 2.343 2.343 . 0 0 "[ ]" 1 195 1 32 ARG H 1 32 ARG QG 4.000 . 5.000 4.115 4.115 4.115 . 0 0 "[ ]" 1 196 1 33 CYS QB 1 35 PHE H 4.000 . 5.000 4.547 4.547 4.547 . 0 0 "[ ]" 1 197 1 34 CYS H 1 34 CYS HA 3.000 . 3.300 2.900 2.900 2.900 . 0 0 "[ ]" 1 198 1 34 CYS HA 1 35 PHE H 3.000 . 3.300 2.284 2.284 2.284 . 0 0 "[ ]" 1 199 1 35 PHE H 1 35 PHE HA 3.000 . 3.300 2.956 2.956 2.956 . 0 0 "[ ]" 1 200 1 35 PHE H 1 35 PHE HB2 3.000 . 3.300 2.748 2.748 2.748 . 0 0 "[ ]" 1 201 1 35 PHE H 1 35 PHE HB3 3.000 . 3.300 2.616 2.616 2.616 . 0 0 "[ ]" 1 202 1 35 PHE H 1 35 PHE QD 4.000 . 7.200 4.246 4.246 4.246 . 0 0 "[ ]" 1 203 1 35 PHE H 1 36 LEU H 4.000 . 5.000 4.336 4.336 4.336 . 0 0 "[ ]" 1 204 1 35 PHE H 1 36 LEU QD 4.000 . 8.200 3.752 3.752 3.752 . 0 0 "[ ]" 1 205 1 35 PHE HA 1 35 PHE QD 3.000 . 5.500 2.801 2.801 2.801 . 0 0 "[ ]" 1 206 1 35 PHE HA 1 36 LEU H 2.500 . 2.700 2.326 2.326 2.326 . 0 0 "[ ]" 1 207 1 35 PHE HB2 1 36 LEU H 4.000 . 5.000 4.678 4.678 4.678 . 0 0 "[ ]" 1 208 1 35 PHE HB3 1 36 LEU H 4.000 . 5.000 4.363 4.363 4.363 . 0 0 "[ ]" 1 209 1 35 PHE QD 1 36 LEU H 4.000 . 8.200 4.011 4.011 4.011 . 0 0 "[ ]" 1 210 1 35 PHE QD 1 44 LEU H 4.000 . 8.200 4.485 4.485 4.485 . 0 0 "[ ]" 1 211 1 35 PHE QD 1 44 LEU QD 4.000 . 8.700 2.632 2.632 2.632 . 0 0 "[ ]" 1 212 1 35 PHE QD 1 49 VAL MG2 4.000 . 7.200 4.020 4.020 4.020 . 0 0 "[ ]" 1 213 1 35 PHE QD 1 56 VAL QG 4.000 . 8.700 4.906 4.906 4.906 . 0 0 "[ ]" 1 214 1 35 PHE QE 1 49 VAL MG1 4.000 . 7.200 3.539 3.539 3.539 . 0 0 "[ ]" 1 215 1 35 PHE QE 1 49 VAL MG2 4.000 . 7.200 2.287 2.287 2.287 . 0 0 "[ ]" 1 216 1 35 PHE QE 1 56 VAL QG 4.000 . 8.700 4.052 4.052 4.052 . 0 0 "[ ]" 1 217 1 35 PHE HZ 1 49 VAL HB 3.000 . 3.300 3.336 3.336 3.336 0.036 1 0 "[ ]" 1 218 1 35 PHE HZ 1 49 VAL MG1 4.000 . 5.000 3.218 3.218 3.218 . 0 0 "[ ]" 1 219 1 35 PHE HZ 1 49 VAL MG2 4.000 . 5.000 2.154 2.154 2.154 . 0 0 "[ ]" 1 220 1 35 PHE HZ 1 56 VAL QG 4.000 . 6.500 4.302 4.302 4.302 . 0 0 "[ ]" 1 221 1 36 LEU H 1 36 LEU QB 3.000 . 3.300 2.840 2.840 2.840 . 0 0 "[ ]" 1 222 1 36 LEU H 1 36 LEU QD 4.000 . 6.500 1.668 1.668 1.668 0.132 1 0 "[ ]" 1 223 1 36 LEU H 1 36 LEU HG 3.000 . 3.300 3.477 3.477 3.477 0.177 1 0 "[ ]" 1 224 1 36 LEU H 1 44 LEU QD 4.000 . 7.500 3.900 3.900 3.900 . 0 0 "[ ]" 1 225 1 36 LEU H 1 56 VAL QG 4.000 . 9.000 4.554 4.554 4.554 . 0 0 "[ ]" 1 226 1 36 LEU HA 1 37 CYS H 3.000 . 3.300 2.249 2.249 2.249 . 0 0 "[ ]" 1 227 1 36 LEU HA 1 44 LEU H 4.000 . 5.000 2.647 2.647 2.647 . 0 0 "[ ]" 1 228 1 36 LEU QD 1 37 CYS H 4.000 . 6.500 3.707 3.707 3.707 . 0 0 "[ ]" 1 229 1 36 LEU QD 1 41 ARG H 4.000 . 7.500 5.324 5.324 5.324 . 0 0 "[ ]" 1 230 1 36 LEU QD 1 44 LEU H 4.000 . 7.500 4.951 4.951 4.951 . 0 0 "[ ]" 1 231 1 36 LEU QD 1 44 LEU QD 4.000 . 9.000 4.023 4.023 4.023 . 0 0 "[ ]" 1 232 1 37 CYS H 1 37 CYS QB 3.000 . 3.300 2.007 2.007 2.007 . 0 0 "[ ]" 1 233 1 37 CYS H 1 38 MET H 4.000 . 5.000 4.555 4.555 4.555 . 0 0 "[ ]" 1 234 1 37 CYS H 1 41 ARG HA 4.000 . 5.000 2.817 2.817 2.817 . 0 0 "[ ]" 1 235 1 37 CYS H 1 44 LEU H 4.000 . 5.000 4.122 4.122 4.122 . 0 0 "[ ]" 1 236 1 37 CYS H 1 44 LEU QB 3.000 . 3.300 2.963 2.963 2.963 . 0 0 "[ ]" 1 237 1 37 CYS H 1 44 LEU QD 4.000 . 6.500 3.176 3.176 3.176 . 0 0 "[ ]" 1 238 1 37 CYS H 1 58 CYS HB2 3.000 . 3.300 3.386 3.386 3.386 0.086 1 0 "[ ]" 1 239 1 37 CYS HA 1 38 MET H 3.000 . 3.300 2.248 2.248 2.248 . 0 0 "[ ]" 1 240 1 37 CYS HA 1 39 VAL H 3.000 . 3.300 3.394 3.394 3.394 0.094 1 0 "[ ]" 1 241 1 37 CYS HA 1 44 LEU QD 3.000 . 4.800 3.035 3.035 3.035 . 0 0 "[ ]" 1 242 1 37 CYS HA 1 58 CYS H 4.000 . 5.000 3.507 3.507 3.507 . 0 0 "[ ]" 1 243 1 37 CYS QB 1 39 VAL H 4.000 . 5.000 3.381 3.381 3.381 . 0 0 "[ ]" 1 244 1 37 CYS QB 1 42 LYS H 3.000 . 3.300 2.035 2.035 2.035 . 0 0 "[ ]" 1 245 1 37 CYS QB 1 44 LEU QD 3.000 . 4.800 3.177 3.177 3.177 . 0 0 "[ ]" 1 246 1 37 CYS QB 1 58 CYS H 3.000 . 3.300 3.141 3.141 3.141 . 0 0 "[ ]" 1 247 1 38 MET H 1 38 MET QB 3.000 . 3.300 2.239 2.239 2.239 . 0 0 "[ ]" 1 248 1 38 MET H 1 38 MET QG 4.000 . 5.000 3.992 3.992 3.992 . 0 0 "[ ]" 1 249 1 38 MET H 1 44 LEU QD 4.000 . 6.500 4.701 4.701 4.701 . 0 0 "[ ]" 1 250 1 38 MET H 1 57 TYR HA 4.000 . 5.000 3.837 3.837 3.837 . 0 0 "[ ]" 1 251 1 38 MET QB 1 39 VAL H 4.000 . 5.000 3.271 3.271 3.271 . 0 0 "[ ]" 1 252 1 39 VAL H 1 39 VAL HA 3.000 . 3.300 2.926 2.926 2.926 . 0 0 "[ ]" 1 253 1 39 VAL H 1 39 VAL HB 3.000 . 3.300 3.060 3.060 3.060 . 0 0 "[ ]" 1 254 1 39 VAL H 1 39 VAL MG1 4.000 . 5.000 3.862 3.862 3.862 . 0 0 "[ ]" 1 255 1 39 VAL H 1 39 VAL MG2 4.000 . 5.000 1.988 1.988 1.988 . 0 0 "[ ]" 1 256 1 39 VAL H 1 40 CYS H 3.000 . 3.300 2.900 2.900 2.900 . 0 0 "[ ]" 1 257 1 39 VAL H 1 41 ARG H 4.000 . 5.000 3.662 3.662 3.662 . 0 0 "[ ]" 1 258 1 39 VAL H 1 57 TYR QD 4.000 . 7.200 5.439 5.439 5.439 . 0 0 "[ ]" 1 259 1 39 VAL H 1 58 CYS H 4.000 . 6.000 4.645 4.645 4.645 . 0 0 "[ ]" 1 260 1 39 VAL HA 1 39 VAL MG1 3.000 . 3.300 2.133 2.133 2.133 . 0 0 "[ ]" 1 261 1 39 VAL HA 1 39 VAL MG2 3.000 . 3.300 2.688 2.688 2.688 . 0 0 "[ ]" 1 262 1 39 VAL HA 1 40 CYS H 4.000 . 5.000 3.582 3.582 3.582 . 0 0 "[ ]" 1 263 1 39 VAL HB 1 40 CYS H 3.000 . 3.300 1.774 1.774 1.774 0.026 1 0 "[ ]" 1 264 1 39 VAL MG1 1 40 CYS H 4.000 . 5.000 3.166 3.166 3.166 . 0 0 "[ ]" 1 265 1 39 VAL MG1 1 41 ARG H 4.000 . 6.000 5.059 5.059 5.059 . 0 0 "[ ]" 1 266 1 39 VAL MG2 1 40 CYS H 3.000 . 3.300 2.882 2.882 2.882 . 0 0 "[ ]" 1 267 1 39 VAL MG2 1 41 ARG H 4.000 . 6.000 4.426 4.426 4.426 . 0 0 "[ ]" 1 268 1 39 VAL MG2 1 57 TYR QD 3.000 . 5.500 3.008 3.008 3.008 . 0 0 "[ ]" 1 269 1 39 VAL MG2 1 57 TYR QE 3.000 . 5.500 3.009 3.009 3.009 . 0 0 "[ ]" 1 270 1 40 CYS H 1 40 CYS HB2 3.000 . 3.300 3.393 3.393 3.393 0.093 1 0 "[ ]" 1 271 1 40 CYS H 1 40 CYS HB3 3.000 . 3.300 2.018 2.018 2.018 . 0 0 "[ ]" 1 272 1 40 CYS H 1 41 ARG H 3.000 . 3.300 2.441 2.441 2.441 . 0 0 "[ ]" 1 273 1 40 CYS H 1 42 LYS H 4.000 . 6.000 4.704 4.704 4.704 . 0 0 "[ ]" 1 274 1 40 CYS H 1 61 CYS H 4.000 . 6.000 6.113 6.113 6.113 0.113 1 0 "[ ]" 1 275 1 40 CYS HA 1 41 ARG H 4.000 . 5.000 3.432 3.432 3.432 . 0 0 "[ ]" 1 276 1 40 CYS HB3 1 41 ARG H 3.000 . 3.300 3.410 3.410 3.410 0.110 1 0 "[ ]" 1 277 1 41 ARG H 1 41 ARG HA 2.500 . 2.700 2.280 2.280 2.280 . 0 0 "[ ]" 1 278 1 41 ARG H 1 41 ARG QD 4.000 . 5.000 4.366 4.366 4.366 . 0 0 "[ ]" 1 279 1 41 ARG H 1 41 ARG QG 4.000 . 5.000 3.160 3.160 3.160 . 0 0 "[ ]" 1 280 1 41 ARG H 1 42 LYS H 4.000 . 5.000 2.714 2.714 2.714 . 0 0 "[ ]" 1 281 1 41 ARG H 1 58 CYS HB2 4.000 . 5.000 5.088 5.088 5.088 0.088 1 0 "[ ]" 1 282 1 42 LYS H 1 42 LYS HA 3.000 . 3.300 2.902 2.902 2.902 . 0 0 "[ ]" 1 283 1 42 LYS H 1 42 LYS QB 3.000 . 3.300 2.131 2.131 2.131 . 0 0 "[ ]" 1 284 1 42 LYS H 1 42 LYS QD 3.000 . 3.300 3.008 3.008 3.008 . 0 0 "[ ]" 1 285 1 42 LYS H 1 42 LYS QG 4.000 . 5.000 3.947 3.947 3.947 . 0 0 "[ ]" 1 286 1 42 LYS H 1 58 CYS HB2 3.000 . 3.300 3.444 3.444 3.444 0.144 1 0 "[ ]" 1 287 1 42 LYS HA 1 43 ASN H 2.500 . 2.700 2.491 2.491 2.491 . 0 0 "[ ]" 1 288 1 42 LYS QB 1 43 ASN H 4.000 . 5.000 3.309 3.309 3.309 . 0 0 "[ ]" 1 289 1 42 LYS QD 1 43 ASN H 4.000 . 5.000 3.307 3.307 3.307 . 0 0 "[ ]" 1 290 1 42 LYS QG 1 43 ASN H 3.000 . 3.300 2.272 2.272 2.272 . 0 0 "[ ]" 1 291 1 43 ASN H 1 43 ASN QB 3.000 . 3.300 2.458 2.458 2.458 . 0 0 "[ ]" 1 292 1 43 ASN HA 1 44 LEU H 2.500 . 2.700 2.181 2.181 2.181 . 0 0 "[ ]" 1 293 1 43 ASN QB 1 44 LEU H 4.000 . 5.000 3.707 3.707 3.707 . 0 0 "[ ]" 1 294 1 44 LEU H 1 44 LEU QB 3.000 . 3.300 2.256 2.256 2.256 . 0 0 "[ ]" 1 295 1 44 LEU H 1 44 LEU QD 4.000 . 6.500 3.764 3.764 3.764 . 0 0 "[ ]" 1 296 1 44 LEU HA 1 45 ASP H 3.000 . 3.300 2.619 2.619 2.619 . 0 0 "[ ]" 1 297 1 44 LEU QB 1 45 ASP H 4.000 . 5.000 3.298 3.298 3.298 . 0 0 "[ ]" 1 298 1 44 LEU QD 1 45 ASP H 4.000 . 6.500 2.591 2.591 2.591 . 0 0 "[ ]" 1 299 1 44 LEU QD 1 49 VAL H 4.000 . 6.500 3.725 3.725 3.725 . 0 0 "[ ]" 1 300 1 44 LEU QD 1 49 VAL HB 3.000 . 4.800 3.030 3.030 3.030 . 0 0 "[ ]" 1 301 1 44 LEU QD 1 49 VAL MG1 4.000 . 6.500 3.904 3.904 3.904 . 0 0 "[ ]" 1 302 1 44 LEU QD 1 49 VAL QG 4.000 . 8.000 2.004 2.004 2.004 . 0 0 "[ ]" 1 303 1 44 LEU QD 1 49 VAL MG2 4.000 . 5.500 2.011 2.011 2.011 . 0 0 "[ ]" 1 304 1 44 LEU QD 1 50 ALA H 4.000 . 6.500 3.369 3.369 3.369 . 0 0 "[ ]" 1 305 1 44 LEU QD 1 56 VAL HB 4.000 . 6.500 4.760 4.760 4.760 . 0 0 "[ ]" 1 306 1 44 LEU QD 1 56 VAL QG 4.000 . 8.000 2.708 2.708 2.708 . 0 0 "[ ]" 1 307 1 44 LEU QD 1 57 TYR HA 4.000 . 6.500 4.843 4.843 4.843 . 0 0 "[ ]" 1 308 1 44 LEU QD 1 58 CYS H 4.000 . 6.500 3.778 3.778 3.778 . 0 0 "[ ]" 1 309 1 44 LEU QD 1 58 CYS HA 3.000 . 4.800 1.950 1.950 1.950 . 0 0 "[ ]" 1 310 1 44 LEU QD 1 58 CYS HB2 4.000 . 6.500 2.300 2.300 2.300 . 0 0 "[ ]" 1 311 1 45 ASP H 1 49 VAL HB 4.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1 312 1 47 THR H 1 47 THR MG 4.000 . 6.000 2.936 2.936 2.936 . 0 0 "[ ]" 1 313 1 47 THR H 1 48 THR H 4.000 . 5.000 2.936 2.936 2.936 . 0 0 "[ ]" 1 314 1 48 THR H 1 48 THR HA 3.000 . 3.300 2.865 2.865 2.865 . 0 0 "[ ]" 1 315 1 48 THR H 1 48 THR MG 4.000 . 5.000 3.213 3.213 3.213 . 0 0 "[ ]" 1 316 1 48 THR H 1 49 VAL H 3.000 . 3.300 3.426 3.426 3.426 0.126 1 0 "[ ]" 1 317 1 48 THR H 1 49 VAL MG1 4.000 . 6.000 4.753 4.753 4.753 . 0 0 "[ ]" 1 318 1 48 THR MG 1 49 VAL H 4.000 . 6.000 3.461 3.461 3.461 . 0 0 "[ ]" 1 319 1 49 VAL H 1 49 VAL HB 3.000 . 3.300 3.473 3.473 3.473 0.173 1 0 "[ ]" 1 320 1 49 VAL H 1 49 VAL MG1 3.000 . 3.300 2.775 2.775 2.775 . 0 0 "[ ]" 1 321 1 49 VAL H 1 49 VAL MG2 4.000 . 5.000 4.096 4.096 4.096 . 0 0 "[ ]" 1 322 1 49 VAL H 1 50 ALA H 4.000 . 5.000 4.102 4.102 4.102 . 0 0 "[ ]" 1 323 1 49 VAL HA 1 49 VAL MG1 3.000 . 3.300 3.008 3.008 3.008 . 0 0 "[ ]" 1 324 1 49 VAL HA 1 49 VAL MG2 2.500 . 2.700 2.242 2.242 2.242 . 0 0 "[ ]" 1 325 1 49 VAL HA 1 50 ALA H 2.500 . 2.700 2.496 2.496 2.496 . 0 0 "[ ]" 1 326 1 49 VAL HB 1 50 ALA H 4.000 . 5.000 4.006 4.006 4.006 . 0 0 "[ ]" 1 327 1 49 VAL MG1 1 50 ALA H 4.000 . 5.000 3.219 3.219 3.219 . 0 0 "[ ]" 1 328 1 49 VAL MG2 1 50 ALA H 3.000 . 3.300 2.023 2.023 2.023 . 0 0 "[ ]" 1 329 1 50 ALA H 1 57 TYR H 4.000 . 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 1 330 1 50 ALA H 1 58 CYS HA 4.000 . 5.000 3.803 3.803 3.803 . 0 0 "[ ]" 1 331 1 50 ALA MB 1 51 ILE H 4.000 . 5.000 2.464 2.464 2.464 . 0 0 "[ ]" 1 332 1 50 ALA MB 1 62 TYR H 4.000 . 6.000 4.532 4.532 4.532 . 0 0 "[ ]" 1 333 1 51 ILE H 1 51 ILE HB 3.000 . 3.300 2.988 2.988 2.988 . 0 0 "[ ]" 1 334 1 51 ILE H 1 51 ILE MD 4.000 . 5.000 4.226 4.226 4.226 . 0 0 "[ ]" 1 335 1 51 ILE H 1 51 ILE QG 4.000 . 5.000 4.195 4.195 4.195 . 0 0 "[ ]" 1 336 1 51 ILE H 1 51 ILE MG 4.000 . 5.000 2.179 2.179 2.179 . 0 0 "[ ]" 1 337 1 51 ILE HA 1 51 ILE MD 4.000 . 5.000 1.992 1.992 1.992 . 0 0 "[ ]" 1 338 1 51 ILE HA 1 52 HIS H 2.500 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1 339 1 51 ILE HA 1 57 TYR H 4.000 . 5.000 2.855 2.855 2.855 . 0 0 "[ ]" 1 340 1 51 ILE HB 1 52 HIS H 4.000 . 5.000 4.274 4.274 4.274 . 0 0 "[ ]" 1 341 1 51 ILE MD 1 52 HIS H 4.000 . 5.000 2.762 2.762 2.762 . 0 0 "[ ]" 1 342 1 51 ILE MD 1 55 GLU H 4.000 . 6.000 3.911 3.911 3.911 . 0 0 "[ ]" 1 343 1 51 ILE MG 1 52 HIS H 4.000 . 6.000 3.755 3.755 3.755 . 0 0 "[ ]" 1 344 1 52 HIS H 1 55 GLU H 4.000 . 5.000 3.702 3.702 3.702 . 0 0 "[ ]" 1 345 1 52 HIS H 1 55 GLU QB 4.000 . 6.000 5.361 5.361 5.361 . 0 0 "[ ]" 1 346 1 52 HIS H 1 56 VAL HA 4.000 . 5.000 3.499 3.499 3.499 . 0 0 "[ ]" 1 347 1 52 HIS H 1 57 TYR QD 4.000 . 7.200 3.099 3.099 3.099 . 0 0 "[ ]" 1 348 1 52 HIS H 1 57 TYR QE 4.000 . 8.200 4.322 4.322 4.322 . 0 0 "[ ]" 1 349 1 53 ASP HA 1 54 ALA H 4.000 . 5.000 3.413 3.413 3.413 . 0 0 "[ ]" 1 350 1 53 ASP QB 1 54 ALA H 4.000 . 5.000 1.917 1.917 1.917 . 0 0 "[ ]" 1 351 1 53 ASP QB 1 55 GLU H 4.000 . 6.000 3.294 3.294 3.294 . 0 0 "[ ]" 1 352 1 54 ALA H 1 54 ALA HA 3.000 . 3.300 2.893 2.893 2.893 . 0 0 "[ ]" 1 353 1 54 ALA H 1 54 ALA MB 3.000 . 3.300 2.252 2.252 2.252 . 0 0 "[ ]" 1 354 1 54 ALA H 1 55 GLU H 4.000 . 5.000 2.428 2.428 2.428 . 0 0 "[ ]" 1 355 1 54 ALA MB 1 55 GLU H 4.000 . 6.000 3.195 3.195 3.195 . 0 0 "[ ]" 1 356 1 55 GLU H 1 55 GLU HA 3.000 . 3.300 2.947 2.947 2.947 . 0 0 "[ ]" 1 357 1 55 GLU H 1 55 GLU QG 3.000 . 4.800 2.903 2.903 2.903 . 0 0 "[ ]" 1 358 1 55 GLU H 1 56 VAL H 4.000 . 6.000 4.433 4.433 4.433 . 0 0 "[ ]" 1 359 1 55 GLU H 1 57 TYR QE 4.000 . 7.200 4.121 4.121 4.121 . 0 0 "[ ]" 1 360 1 55 GLU HA 1 56 VAL H 2.500 . 2.700 2.356 2.356 2.356 . 0 0 "[ ]" 1 361 1 55 GLU QB 1 56 VAL H 4.000 . 5.000 2.264 2.264 2.264 . 0 0 "[ ]" 1 362 1 55 GLU QB 1 57 TYR QE 3.000 . 5.500 4.376 4.376 4.376 . 0 0 "[ ]" 1 363 1 55 GLU QG 1 56 VAL H 4.000 . 5.000 3.609 3.609 3.609 . 0 0 "[ ]" 1 364 1 55 GLU QG 1 57 TYR QE 3.000 . 5.500 2.205 2.205 2.205 . 0 0 "[ ]" 1 365 1 56 VAL H 1 56 VAL HB 3.000 . 3.300 2.391 2.391 2.391 . 0 0 "[ ]" 1 366 1 56 VAL H 1 56 VAL QG 4.000 . 6.500 2.259 2.259 2.259 . 0 0 "[ ]" 1 367 1 56 VAL HA 1 56 VAL QG 3.000 . 4.800 2.159 2.159 2.159 . 0 0 "[ ]" 1 368 1 56 VAL HA 1 57 TYR H 2.500 . 2.700 2.175 2.175 2.175 . 0 0 "[ ]" 1 369 1 56 VAL QG 1 57 TYR H 4.000 . 6.500 2.700 2.700 2.700 . 0 0 "[ ]" 1 370 1 56 VAL QG 1 59 LYS H 4.000 . 7.500 5.616 5.616 5.616 . 0 0 "[ ]" 1 371 1 57 TYR H 1 57 TYR HB2 3.000 . 3.300 2.494 2.494 2.494 . 0 0 "[ ]" 1 372 1 57 TYR H 1 57 TYR HB3 4.000 . 5.000 3.671 3.671 3.671 . 0 0 "[ ]" 1 373 1 57 TYR H 1 57 TYR QD 4.000 . 7.200 2.834 2.834 2.834 . 0 0 "[ ]" 1 374 1 57 TYR HA 1 57 TYR QD 3.000 . 5.500 3.173 3.173 3.173 . 0 0 "[ ]" 1 375 1 57 TYR HA 1 58 CYS H 3.000 . 3.300 2.263 2.263 2.263 . 0 0 "[ ]" 1 376 1 57 TYR HB3 1 58 CYS H 3.000 . 3.300 3.016 3.016 3.016 . 0 0 "[ ]" 1 377 1 57 TYR HB3 1 62 TYR H 3.000 . 3.300 3.214 3.214 3.214 . 0 0 "[ ]" 1 378 1 57 TYR QD 1 58 CYS H 4.000 . 7.200 4.139 4.139 4.139 . 0 0 "[ ]" 1 379 1 57 TYR QD 1 62 TYR H 4.000 . 7.200 3.845 3.845 3.845 . 0 0 "[ ]" 1 380 1 57 TYR QE 1 66 TYR QE 3.000 . 5.500 3.550 3.550 3.550 . 0 0 "[ ]" 1 381 1 58 CYS H 1 58 CYS HB2 3.000 . 3.300 3.216 3.216 3.216 . 0 0 "[ ]" 1 382 1 58 CYS H 1 58 CYS HB3 4.000 . 5.000 1.764 1.764 1.764 0.036 1 0 "[ ]" 1 383 1 58 CYS H 1 59 LYS H 4.000 . 5.000 4.058 4.058 4.058 . 0 0 "[ ]" 1 384 1 58 CYS H 1 61 CYS HB3 4.000 . 5.000 5.021 5.021 5.021 0.021 1 0 "[ ]" 1 385 1 58 CYS HA 1 58 CYS HB2 3.000 . 3.300 2.661 2.661 2.661 . 0 0 "[ ]" 1 386 1 58 CYS HA 1 58 CYS HB3 3.000 . 3.300 2.314 2.314 2.314 . 0 0 "[ ]" 1 387 1 58 CYS HA 1 59 LYS H 3.000 . 3.300 2.884 2.884 2.884 . 0 0 "[ ]" 1 388 1 58 CYS HB2 1 59 LYS H 3.000 . 3.300 2.612 2.612 2.612 . 0 0 "[ ]" 1 389 1 58 CYS HB2 1 61 CYS H 4.000 . 5.000 4.780 4.780 4.780 . 0 0 "[ ]" 1 390 1 58 CYS HB3 1 59 LYS H 3.000 . 3.300 3.363 3.363 3.363 0.063 1 0 "[ ]" 1 391 1 58 CYS HB3 1 61 CYS H 4.000 . 6.000 4.409 4.409 4.409 . 0 0 "[ ]" 1 392 1 59 LYS H 1 59 LYS HA 3.000 . 3.300 2.911 2.911 2.911 . 0 0 "[ ]" 1 393 1 59 LYS H 1 59 LYS QB 3.000 . 3.300 2.344 2.344 2.344 . 0 0 "[ ]" 1 394 1 59 LYS QB 1 62 TYR H 4.000 . 6.000 5.358 5.358 5.358 . 0 0 "[ ]" 1 395 1 60 SER H 1 61 CYS H 4.000 . 6.000 2.989 2.989 2.989 . 0 0 "[ ]" 1 396 1 60 SER HA 1 61 CYS H 4.000 . 5.000 3.725 3.725 3.725 . 0 0 "[ ]" 1 397 1 60 SER QB 1 61 CYS H 4.000 . 5.000 2.332 2.332 2.332 . 0 0 "[ ]" 1 398 1 61 CYS H 1 61 CYS HA 3.000 . 3.300 2.763 2.763 2.763 . 0 0 "[ ]" 1 399 1 61 CYS H 1 61 CYS HB2 3.000 . 3.300 2.572 2.572 2.572 . 0 0 "[ ]" 1 400 1 61 CYS H 1 61 CYS HB3 4.000 . 5.000 3.512 3.512 3.512 . 0 0 "[ ]" 1 401 1 61 CYS H 1 62 TYR H 3.000 . 3.300 2.791 2.791 2.791 . 0 0 "[ ]" 1 402 1 61 CYS HA 1 62 TYR H 4.000 . 5.000 3.517 3.517 3.517 . 0 0 "[ ]" 1 403 1 61 CYS HB2 1 62 TYR H 4.000 . 5.000 3.257 3.257 3.257 . 0 0 "[ ]" 1 404 1 62 TYR H 1 62 TYR HA 3.000 . 3.300 2.857 2.857 2.857 . 0 0 "[ ]" 1 405 1 62 TYR H 1 62 TYR QB 2.500 . 2.700 2.332 2.332 2.332 . 0 0 "[ ]" 1 406 1 62 TYR H 1 62 TYR QD 4.000 . 7.200 4.208 4.208 4.208 . 0 0 "[ ]" 1 407 1 62 TYR H 1 63 GLY H 3.000 . 3.300 2.485 2.485 2.485 . 0 0 "[ ]" 1 408 1 62 TYR HA 1 62 TYR QD 3.000 . 5.500 2.288 2.288 2.288 . 0 0 "[ ]" 1 409 1 62 TYR HA 1 63 GLY H 4.000 . 5.000 3.621 3.621 3.621 . 0 0 "[ ]" 1 410 1 62 TYR HA 1 65 LYS H 4.000 . 5.000 3.975 3.975 3.975 . 0 0 "[ ]" 1 411 1 62 TYR HA 1 66 TYR H 4.000 . 5.000 3.943 3.943 3.943 . 0 0 "[ ]" 1 412 1 62 TYR QB 1 62 TYR QD 2.500 . 4.900 2.190 2.190 2.190 . 0 0 "[ ]" 1 413 1 62 TYR QB 1 63 GLY H 3.000 . 3.300 2.514 2.514 2.514 . 0 0 "[ ]" 1 414 1 62 TYR QD 1 63 GLY H 4.000 . 7.200 3.883 3.883 3.883 . 0 0 "[ ]" 1 415 1 62 TYR QD 1 66 TYR QD 3.000 . 5.500 2.532 2.532 2.532 . 0 0 "[ ]" 1 416 1 62 TYR QD 1 66 TYR QE 3.000 . 5.500 2.732 2.732 2.732 . 0 0 "[ ]" 1 417 1 62 TYR QE 1 66 TYR QD 3.000 . 3.300 2.651 2.651 2.651 . 0 0 "[ ]" 1 418 1 63 GLY H 1 63 GLY HA2 3.000 . 3.300 2.838 2.838 2.838 . 0 0 "[ ]" 1 419 1 63 GLY H 1 63 GLY HA3 3.000 . 3.300 2.185 2.185 2.185 . 0 0 "[ ]" 1 420 1 63 GLY H 1 64 LYS H 3.000 . 3.300 2.700 2.700 2.700 . 0 0 "[ ]" 1 421 1 63 GLY HA2 1 67 GLY H 4.000 . 5.000 3.215 3.215 3.215 . 0 0 "[ ]" 1 422 1 63 GLY HA3 1 67 GLY H 4.000 . 5.000 4.398 4.398 4.398 . 0 0 "[ ]" 1 423 1 64 LYS H 1 64 LYS HA 3.000 . 3.300 2.951 2.951 2.951 . 0 0 "[ ]" 1 424 1 64 LYS H 1 64 LYS QB 3.000 . 3.300 2.310 2.310 2.310 . 0 0 "[ ]" 1 425 1 64 LYS H 1 64 LYS QD 3.000 . 3.300 2.861 2.861 2.861 . 0 0 "[ ]" 1 426 1 64 LYS H 1 64 LYS QE 4.000 . 7.200 4.992 4.992 4.992 . 0 0 "[ ]" 1 427 1 64 LYS H 1 64 LYS QG 4.000 . 5.000 3.884 3.884 3.884 . 0 0 "[ ]" 1 428 1 64 LYS H 1 65 LYS HA 4.000 . 5.000 4.752 4.752 4.752 . 0 0 "[ ]" 1 429 1 64 LYS HA 1 65 LYS H 4.000 . 5.000 3.578 3.578 3.578 . 0 0 "[ ]" 1 430 1 64 LYS QB 1 65 LYS H 3.000 . 3.300 2.918 2.918 2.918 . 0 0 "[ ]" 1 431 1 64 LYS QD 1 65 LYS H 4.000 . 5.000 4.431 4.431 4.431 . 0 0 "[ ]" 1 432 1 64 LYS QD 1 67 GLY H 4.000 . 5.000 4.541 4.541 4.541 . 0 0 "[ ]" 1 433 1 64 LYS QG 1 65 LYS H 4.000 . 6.000 4.771 4.771 4.771 . 0 0 "[ ]" 1 434 1 65 LYS H 1 65 LYS HA 3.000 . 3.300 2.849 2.849 2.849 . 0 0 "[ ]" 1 435 1 65 LYS H 1 65 LYS QB 3.000 . 3.300 2.263 2.263 2.263 . 0 0 "[ ]" 1 436 1 65 LYS H 1 65 LYS QD 4.000 . 6.000 4.318 4.318 4.318 . 0 0 "[ ]" 1 437 1 65 LYS H 1 65 LYS QG 4.000 . 6.000 4.052 4.052 4.052 . 0 0 "[ ]" 1 438 1 65 LYS H 1 66 TYR H 3.000 . 3.300 2.467 2.467 2.467 . 0 0 "[ ]" 1 439 1 65 LYS H 1 66 TYR QD 4.000 . 8.200 4.770 4.770 4.770 . 0 0 "[ ]" 1 440 1 65 LYS HA 1 66 TYR H 4.000 . 5.000 3.605 3.605 3.605 . 0 0 "[ ]" 1 441 1 65 LYS QB 1 66 TYR H 4.000 . 5.000 2.486 2.486 2.486 . 0 0 "[ ]" 1 442 1 66 TYR H 1 66 TYR QD 4.000 . 7.200 3.246 3.246 3.246 . 0 0 "[ ]" 1 443 1 66 TYR H 1 67 GLY H 3.000 . 3.300 2.368 2.368 2.368 . 0 0 "[ ]" 1 444 1 66 TYR H 1 67 GLY QA 4.000 . 5.000 4.213 4.213 4.213 . 0 0 "[ ]" 1 445 1 66 TYR HA 1 66 TYR QD 3.000 . 5.500 2.268 2.268 2.268 . 0 0 "[ ]" 1 446 1 67 GLY H 1 67 GLY QA 2.500 . 2.700 2.158 2.158 2.158 . 0 0 "[ ]" 1 stop_ save_
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