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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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397204 |
1sso ![]() ![]() |
5910 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sso 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 541 _Distance_constraint_stats_list.Viol_count 13 _Distance_constraint_stats_list.Viol_total 1.661 _Distance_constraint_stats_list.Viol_max 0.257 _Distance_constraint_stats_list.Viol_rms 0.0242 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0031 _Distance_constraint_stats_list.Viol_average_violations_only 0.1278 _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 0.000 0.000 . 0 "[ ]" 1 2 THR 0.000 0.000 . 0 "[ ]" 1 3 VAL 0.000 0.000 . 0 "[ ]" 1 4 LYS 0.000 0.000 . 0 "[ ]" 1 5 PHE 0.300 0.257 1 0 "[ ]" 1 6 LYS 0.245 0.201 1 0 "[ ]" 1 7 TYR 0.000 0.000 . 0 "[ ]" 1 8 LYS 0.000 0.000 . 0 "[ ]" 1 9 GLY 0.000 0.000 . 0 "[ ]" 1 10 GLU 0.000 0.000 . 0 "[ ]" 1 11 GLU 0.000 0.000 . 0 "[ ]" 1 12 LYS 0.219 0.219 1 0 "[ ]" 1 13 GLN 0.000 0.000 . 0 "[ ]" 1 14 VAL 0.000 0.000 . 0 "[ ]" 1 15 ASP 0.000 0.000 . 0 "[ ]" 1 16 ILE 0.000 0.000 . 0 "[ ]" 1 17 SER 0.000 0.000 . 0 "[ ]" 1 18 LYS 0.000 0.000 . 0 "[ ]" 1 19 ILE 0.000 0.000 . 0 "[ ]" 1 20 LYS 0.000 0.000 . 0 "[ ]" 1 21 LYS 0.024 0.024 1 0 "[ ]" 1 22 VAL 0.000 0.000 . 0 "[ ]" 1 23 TRP 0.000 0.000 . 0 "[ ]" 1 24 ARG 0.192 0.192 1 0 "[ ]" 1 25 VAL 0.000 0.000 . 0 "[ ]" 1 26 GLY 0.000 0.000 . 0 "[ ]" 1 27 LYS 0.000 0.000 . 0 "[ ]" 1 28 MET 0.007 0.007 1 0 "[ ]" 1 29 ILE 0.000 0.000 . 0 "[ ]" 1 30 SER 0.000 0.000 . 0 "[ ]" 1 31 PHE 0.000 0.000 . 0 "[ ]" 1 32 THR 0.248 0.248 1 0 "[ ]" 1 33 TYR 0.024 0.024 1 0 "[ ]" 1 34 ASP 0.000 0.000 . 0 "[ ]" 1 35 GLU 0.000 0.000 . 0 "[ ]" 1 36 GLY 0.000 0.000 . 0 "[ ]" 1 37 GLY 0.000 0.000 . 0 "[ ]" 1 38 GLY 0.000 0.000 . 0 "[ ]" 1 39 LYS 0.000 0.000 . 0 "[ ]" 1 40 THR 0.129 0.129 1 0 "[ ]" 1 41 GLY 0.000 0.000 . 0 "[ ]" 1 42 ARG 0.144 0.144 1 0 "[ ]" 1 43 GLY 0.000 0.000 . 0 "[ ]" 1 44 ALA 0.000 0.000 . 0 "[ ]" 1 45 VAL 0.000 0.000 . 0 "[ ]" 1 46 SER 0.007 0.007 1 0 "[ ]" 1 47 GLU 0.000 0.000 . 0 "[ ]" 1 48 LYS 0.000 0.000 . 0 "[ ]" 1 49 ASP 0.000 0.000 . 0 "[ ]" 1 50 ALA 0.000 0.000 . 0 "[ ]" 1 51 PRO 0.022 0.022 1 0 "[ ]" 1 52 LYS 0.022 0.022 1 0 "[ ]" 1 53 GLU 0.000 0.000 . 0 "[ ]" 1 54 LEU 0.000 0.000 . 0 "[ ]" 1 55 LEU 0.000 0.000 . 0 "[ ]" 1 56 GLN 0.000 0.000 . 0 "[ ]" 1 57 MET 0.010 0.010 1 0 "[ ]" 1 58 LEU 0.173 0.164 1 0 "[ ]" 1 59 GLU 0.164 0.164 1 0 "[ ]" 1 60 LYS 0.000 0.000 . 0 "[ ]" 1 61 GLN 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 1 ALA HA 1 2 THR H 2.500 . 2.700 2.428 2.428 2.428 . 0 0 "[ ]" 1 2 1 1 ALA MB 1 2 THR H 4.000 . 5.300 2.460 2.460 2.460 . 0 0 "[ ]" 1 3 1 1 ALA MB 1 16 ILE MG 4.000 . 6.600 3.341 3.341 3.341 . 0 0 "[ ]" 1 4 1 1 ALA MB 1 16 ILE MD 4.000 . 6.600 3.123 3.123 3.123 . 0 0 "[ ]" 1 5 1 1 ALA MB 1 51 PRO QB 4.000 . 6.300 4.041 4.041 4.041 . 0 0 "[ ]" 1 6 1 1 ALA MB 1 53 GLU QB 4.000 . 6.300 3.121 3.121 3.121 . 0 0 "[ ]" 1 7 1 2 THR H 1 2 THR HB 4.000 . 5.000 3.363 3.363 3.363 . 0 0 "[ ]" 1 8 1 2 THR H 1 2 THR MG 4.000 . 5.300 1.991 1.991 1.991 . 0 0 "[ ]" 1 9 1 2 THR HA 1 3 VAL H 3.000 . 3.300 2.349 2.349 2.349 . 0 0 "[ ]" 1 10 1 2 THR HB 1 3 VAL H 4.000 . 5.000 3.927 3.927 3.927 . 0 0 "[ ]" 1 11 1 2 THR MG 1 3 VAL H 4.000 . 6.300 3.702 3.702 3.702 . 0 0 "[ ]" 1 12 1 2 THR HB 1 13 GLN QG 4.000 . 6.000 4.300 4.300 4.300 . 0 0 "[ ]" 1 13 1 2 THR MG 1 15 ASP HA 4.000 . 5.300 4.410 4.410 4.410 . 0 0 "[ ]" 1 14 1 2 THR HA 1 16 ILE H 4.000 . 5.000 2.759 2.759 2.759 . 0 0 "[ ]" 1 15 1 3 VAL H 1 3 VAL HB 4.000 . 5.000 2.999 2.999 2.999 . 0 0 "[ ]" 1 16 1 3 VAL H 1 3 VAL MG2 4.000 . 6.300 3.862 3.862 3.862 . 0 0 "[ ]" 1 17 1 3 VAL H 1 3 VAL MG1 4.000 . 5.300 1.995 1.995 1.995 . 0 0 "[ ]" 1 18 1 3 VAL HA 1 4 LYS H 2.500 . 2.700 2.227 2.227 2.227 . 0 0 "[ ]" 1 19 1 3 VAL MG2 1 4 LYS H 4.000 . 5.300 2.203 2.203 2.203 . 0 0 "[ ]" 1 20 1 3 VAL MG1 1 4 LYS H 4.000 . 5.300 3.857 3.857 3.857 . 0 0 "[ ]" 1 21 1 3 VAL HB 1 5 PHE QE 4.000 . 7.000 4.477 4.477 4.477 . 0 0 "[ ]" 1 22 1 3 VAL MG2 1 5 PHE QE 4.000 . 7.300 2.464 2.464 2.464 . 0 0 "[ ]" 1 23 1 3 VAL MG1 1 5 PHE QE 4.000 . 7.300 2.007 2.007 2.007 . 0 0 "[ ]" 1 24 1 3 VAL H 1 14 VAL H 4.000 . 5.000 3.435 3.435 3.435 . 0 0 "[ ]" 1 25 1 3 VAL MG1 1 14 VAL QG 4.000 . 8.700 3.196 3.196 3.196 . 0 0 "[ ]" 1 26 1 3 VAL MG2 1 19 ILE MD 4.000 . 5.600 3.658 3.658 3.658 . 0 0 "[ ]" 1 27 1 3 VAL MG1 1 19 ILE MD 4.000 . 6.600 1.801 1.801 1.801 . 0 0 "[ ]" 1 28 1 3 VAL MG2 1 31 PHE HZ 4.000 . 6.300 3.583 3.583 3.583 . 0 0 "[ ]" 1 29 1 3 VAL MG2 1 31 PHE QE 4.000 . 7.300 2.632 2.632 2.632 . 0 0 "[ ]" 1 30 1 3 VAL MG1 1 31 PHE HZ 4.000 . 5.300 4.020 4.020 4.020 . 0 0 "[ ]" 1 31 1 3 VAL MG1 1 31 PHE QE 4.000 . 7.300 3.357 3.357 3.357 . 0 0 "[ ]" 1 32 1 3 VAL MG2 1 51 PRO QD 4.000 . 7.300 1.797 1.797 1.797 . 0 0 "[ ]" 1 33 1 3 VAL MG1 1 51 PRO QD 4.000 . 6.300 3.975 3.975 3.975 . 0 0 "[ ]" 1 34 1 4 LYS HA 1 5 PHE H 2.500 . 2.700 2.236 2.236 2.236 . 0 0 "[ ]" 1 35 1 4 LYS HA 1 5 PHE QD 3.000 . 5.300 3.830 3.830 3.830 . 0 0 "[ ]" 1 36 1 4 LYS HA 1 13 GLN HA 2.500 . 2.700 2.302 2.302 2.302 . 0 0 "[ ]" 1 37 1 5 PHE H 1 5 PHE HB3 4.000 . 5.000 3.731 3.731 3.731 . 0 0 "[ ]" 1 38 1 5 PHE H 1 5 PHE HB2 4.000 . 5.000 2.922 2.922 2.922 . 0 0 "[ ]" 1 39 1 5 PHE H 1 5 PHE QD 3.000 . 5.300 3.006 3.006 3.006 . 0 0 "[ ]" 1 40 1 5 PHE HA 1 5 PHE HB3 2.500 . 2.700 2.295 2.295 2.295 . 0 0 "[ ]" 1 41 1 5 PHE HA 1 5 PHE HB2 2.500 . 2.700 2.957 2.957 2.957 0.257 1 0 "[ ]" 1 42 1 5 PHE HA 1 5 PHE QD 3.000 . 5.300 2.446 2.446 2.446 . 0 0 "[ ]" 1 43 1 5 PHE HB3 1 5 PHE QD 2.500 . 4.700 2.765 2.765 2.765 . 0 0 "[ ]" 1 44 1 5 PHE HB2 1 5 PHE QD 2.500 . 4.700 2.335 2.335 2.335 . 0 0 "[ ]" 1 45 1 5 PHE HA 1 6 LYS H 2.500 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 1 46 1 5 PHE HB3 1 6 LYS H 3.000 . 3.300 2.269 2.269 2.269 . 0 0 "[ ]" 1 47 1 5 PHE HB2 1 6 LYS H 3.000 . 3.300 2.472 2.472 2.472 . 0 0 "[ ]" 1 48 1 5 PHE QD 1 6 LYS H 4.000 . 7.000 4.212 4.212 4.212 . 0 0 "[ ]" 1 49 1 5 PHE QD 1 7 TYR HB2 4.000 . 7.000 5.336 5.336 5.336 . 0 0 "[ ]" 1 50 1 5 PHE QE 1 7 TYR QD 4.000 . 9.000 5.584 5.584 5.584 . 0 0 "[ ]" 1 51 1 5 PHE H 1 12 LYS H 4.000 . 5.000 2.716 2.716 2.716 . 0 0 "[ ]" 1 52 1 5 PHE HZ 1 12 LYS QB 4.000 . 6.000 4.413 4.413 4.413 . 0 0 "[ ]" 1 53 1 5 PHE QE 1 12 LYS QB 2.500 . 5.700 2.898 2.898 2.898 . 0 0 "[ ]" 1 54 1 5 PHE QE 1 12 LYS QG 3.000 . 6.300 4.479 4.479 4.479 . 0 0 "[ ]" 1 55 1 5 PHE QE 1 12 LYS QD 3.000 . 6.300 2.705 2.705 2.705 . 0 0 "[ ]" 1 56 1 5 PHE QE 1 13 GLN H 4.000 . 8.000 4.350 4.350 4.350 . 0 0 "[ ]" 1 57 1 5 PHE QE 1 13 GLN HA 3.000 . 5.300 4.830 4.830 4.830 . 0 0 "[ ]" 1 58 1 5 PHE HZ 1 14 VAL QG 4.000 . 7.400 1.879 1.879 1.879 . 0 0 "[ ]" 1 59 1 5 PHE QE 1 14 VAL H 4.000 . 7.000 4.406 4.406 4.406 . 0 0 "[ ]" 1 60 1 5 PHE QE 1 14 VAL HA 4.000 . 7.000 5.283 5.283 5.283 . 0 0 "[ ]" 1 61 1 5 PHE QE 1 14 VAL QG 4.000 . 9.400 2.241 2.241 2.241 . 0 0 "[ ]" 1 62 1 5 PHE HZ 1 31 PHE QE 4.000 . 7.000 3.669 3.669 3.669 . 0 0 "[ ]" 1 63 1 5 PHE QE 1 31 PHE HZ 3.000 . 5.300 2.596 2.596 2.596 . 0 0 "[ ]" 1 64 1 5 PHE QE 1 31 PHE QE 4.000 . 9.000 3.061 3.061 3.061 . 0 0 "[ ]" 1 65 1 5 PHE HZ 1 33 TYR QD 4.000 . 7.000 3.263 3.263 3.263 . 0 0 "[ ]" 1 66 1 5 PHE HZ 1 33 TYR QE 3.000 . 5.300 4.002 4.002 4.002 . 0 0 "[ ]" 1 67 1 5 PHE QE 1 33 TYR QD 4.000 . 9.000 3.801 3.801 3.801 . 0 0 "[ ]" 1 68 1 5 PHE QE 1 33 TYR QE 4.000 . 9.000 3.190 3.190 3.190 . 0 0 "[ ]" 1 69 1 5 PHE QD 1 43 GLY H 4.000 . 8.000 7.140 7.140 7.140 . 0 0 "[ ]" 1 70 1 5 PHE QD 1 43 GLY QA 4.000 . 8.000 4.497 4.497 4.497 . 0 0 "[ ]" 1 71 1 5 PHE QE 1 43 GLY QA 3.000 . 6.300 4.205 4.205 4.205 . 0 0 "[ ]" 1 72 1 5 PHE QE 1 44 ALA H 4.000 . 7.000 6.054 6.054 6.054 . 0 0 "[ ]" 1 73 1 5 PHE HA 1 45 VAL MG1 4.000 . 5.300 4.456 4.456 4.456 . 0 0 "[ ]" 1 74 1 5 PHE HA 1 45 VAL MG2 4.000 . 5.300 2.132 2.132 2.132 . 0 0 "[ ]" 1 75 1 5 PHE HB3 1 45 VAL MG2 4.000 . 5.300 2.993 2.993 2.993 . 0 0 "[ ]" 1 76 1 5 PHE HB2 1 45 VAL MG2 4.000 . 5.300 4.240 4.240 4.240 . 0 0 "[ ]" 1 77 1 6 LYS H 1 6 LYS HA 2.500 . 2.700 2.901 2.901 2.901 0.201 1 0 "[ ]" 1 78 1 6 LYS H 1 6 LYS QB 3.000 . 4.300 2.814 2.814 2.814 . 0 0 "[ ]" 1 79 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 4.184 4.184 4.184 . 0 0 "[ ]" 1 80 1 6 LYS H 1 6 LYS QD 4.000 . 7.000 5.009 5.009 5.009 . 0 0 "[ ]" 1 81 1 6 LYS HA 1 7 TYR H 2.500 . 2.700 2.251 2.251 2.251 . 0 0 "[ ]" 1 82 1 6 LYS QB 1 7 TYR H 4.000 . 6.000 3.924 3.924 3.924 . 0 0 "[ ]" 1 83 1 6 LYS QG 1 7 TYR H 4.000 . 6.000 3.525 3.525 3.525 . 0 0 "[ ]" 1 84 1 6 LYS HA 1 10 GLU H 4.000 . 5.000 3.657 3.657 3.657 . 0 0 "[ ]" 1 85 1 6 LYS HA 1 11 GLU HA 2.500 . 2.700 2.368 2.368 2.368 . 0 0 "[ ]" 1 86 1 6 LYS HA 1 12 LYS H 3.000 . 3.300 3.282 3.282 3.282 . 0 0 "[ ]" 1 87 1 7 TYR H 1 7 TYR HB3 4.000 . 5.000 3.589 3.589 3.589 . 0 0 "[ ]" 1 88 1 7 TYR H 1 7 TYR HB2 4.000 . 5.000 2.392 2.392 2.392 . 0 0 "[ ]" 1 89 1 7 TYR H 1 7 TYR QD 4.000 . 7.000 3.572 3.572 3.572 . 0 0 "[ ]" 1 90 1 7 TYR HA 1 7 TYR QD 3.000 . 5.300 2.402 2.402 2.402 . 0 0 "[ ]" 1 91 1 7 TYR HB3 1 7 TYR QD 3.000 . 5.300 2.591 2.591 2.591 . 0 0 "[ ]" 1 92 1 7 TYR HB2 1 7 TYR QD 2.500 . 4.700 2.306 2.306 2.306 . 0 0 "[ ]" 1 93 1 7 TYR HA 1 8 LYS H 3.000 . 3.300 2.210 2.210 2.210 . 0 0 "[ ]" 1 94 1 7 TYR HB3 1 8 LYS H 4.000 . 5.000 3.844 3.844 3.844 . 0 0 "[ ]" 1 95 1 7 TYR HB2 1 8 LYS H 4.000 . 5.000 4.577 4.577 4.577 . 0 0 "[ ]" 1 96 1 7 TYR QD 1 8 LYS H 4.000 . 7.000 3.717 3.717 3.717 . 0 0 "[ ]" 1 97 1 7 TYR QD 1 8 LYS QG 4.000 . 8.000 5.884 5.884 5.884 . 0 0 "[ ]" 1 98 1 7 TYR H 1 10 GLU H 4.000 . 5.000 2.692 2.692 2.692 . 0 0 "[ ]" 1 99 1 7 TYR H 1 11 GLU HA 4.000 . 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 1 100 1 8 LYS H 1 8 LYS HA 3.000 . 3.300 2.341 2.341 2.341 . 0 0 "[ ]" 1 101 1 8 LYS H 1 8 LYS QG 4.000 . 6.000 3.772 3.772 3.772 . 0 0 "[ ]" 1 102 1 8 LYS H 1 8 LYS QD 4.000 . 6.000 4.567 4.567 4.567 . 0 0 "[ ]" 1 103 1 8 LYS H 1 9 GLY H 4.000 . 5.000 2.903 2.903 2.903 . 0 0 "[ ]" 1 104 1 8 LYS HA 1 9 GLY H 3.000 . 3.300 2.710 2.710 2.710 . 0 0 "[ ]" 1 105 1 9 GLY H 1 10 GLU H 4.000 . 5.000 2.587 2.587 2.587 . 0 0 "[ ]" 1 106 1 9 GLY QA 1 10 GLU H 4.000 . 6.000 2.857 2.857 2.857 . 0 0 "[ ]" 1 107 1 10 GLU H 1 10 GLU QG 4.000 . 6.000 4.066 4.066 4.066 . 0 0 "[ ]" 1 108 1 10 GLU HA 1 11 GLU H 2.500 . 2.700 2.356 2.356 2.356 . 0 0 "[ ]" 1 109 1 11 GLU H 1 11 GLU HA 3.000 . 3.300 2.851 2.851 2.851 . 0 0 "[ ]" 1 110 1 11 GLU H 1 11 GLU QG 4.000 . 6.000 1.984 1.984 1.984 . 0 0 "[ ]" 1 111 1 12 LYS H 1 12 LYS HA 2.500 . 2.700 2.919 2.919 2.919 0.219 1 0 "[ ]" 1 112 1 12 LYS H 1 12 LYS QG 4.000 . 6.000 3.027 3.027 3.027 . 0 0 "[ ]" 1 113 1 12 LYS H 1 12 LYS QD 4.000 . 6.000 4.409 4.409 4.409 . 0 0 "[ ]" 1 114 1 12 LYS HA 1 13 GLN H 2.500 . 2.700 2.560 2.560 2.560 . 0 0 "[ ]" 1 115 1 12 LYS QB 1 13 GLN H 4.000 . 6.000 2.282 2.282 2.282 . 0 0 "[ ]" 1 116 1 12 LYS QG 1 13 GLN H 4.000 . 6.000 3.419 3.419 3.419 . 0 0 "[ ]" 1 117 1 12 LYS QD 1 13 GLN H 4.000 . 6.000 3.632 3.632 3.632 . 0 0 "[ ]" 1 118 1 13 GLN H 1 14 VAL H 4.000 . 5.000 4.243 4.243 4.243 . 0 0 "[ ]" 1 119 1 13 GLN HA 1 14 VAL H 2.500 . 2.700 2.195 2.195 2.195 . 0 0 "[ ]" 1 120 1 14 VAL H 1 14 VAL HA 3.000 . 3.300 2.961 2.961 2.961 . 0 0 "[ ]" 1 121 1 14 VAL H 1 14 VAL HB 4.000 . 5.000 2.904 2.904 2.904 . 0 0 "[ ]" 1 122 1 14 VAL H 1 14 VAL QG 4.000 . 7.400 2.876 2.876 2.876 . 0 0 "[ ]" 1 123 1 14 VAL HA 1 15 ASP H 2.500 . 2.700 2.201 2.201 2.201 . 0 0 "[ ]" 1 124 1 14 VAL HB 1 15 ASP H 4.000 . 5.000 4.191 4.191 4.191 . 0 0 "[ ]" 1 125 1 14 VAL QG 1 15 ASP H 4.000 . 7.400 2.595 2.595 2.595 . 0 0 "[ ]" 1 126 1 14 VAL QG 1 18 LYS QB 4.000 . 8.400 2.132 2.132 2.132 . 0 0 "[ ]" 1 127 1 14 VAL QG 1 19 ILE MD 4.000 . 8.700 3.074 3.074 3.074 . 0 0 "[ ]" 1 128 1 14 VAL QG 1 19 ILE QG 4.000 . 8.400 1.998 1.998 1.998 . 0 0 "[ ]" 1 129 1 14 VAL QG 1 20 LYS H 4.000 . 7.400 5.146 5.146 5.146 . 0 0 "[ ]" 1 130 1 14 VAL QG 1 31 PHE HZ 4.000 . 8.400 4.829 4.829 4.829 . 0 0 "[ ]" 1 131 1 14 VAL QG 1 31 PHE QE 4.000 . 9.400 4.350 4.350 4.350 . 0 0 "[ ]" 1 132 1 14 VAL QG 1 33 TYR HA 4.000 . 8.400 3.769 3.769 3.769 . 0 0 "[ ]" 1 133 1 14 VAL QG 1 33 TYR QB 4.000 . 8.400 1.876 1.876 1.876 . 0 0 "[ ]" 1 134 1 14 VAL QG 1 33 TYR QD 4.000 . 9.400 2.883 2.883 2.883 . 0 0 "[ ]" 1 135 1 14 VAL QG 1 33 TYR QE 4.000 . 9.400 3.574 3.574 3.574 . 0 0 "[ ]" 1 136 1 15 ASP H 1 15 ASP QB 2.500 . 3.700 2.235 2.235 2.235 . 0 0 "[ ]" 1 137 1 15 ASP HA 1 16 ILE H 2.500 . 2.700 2.303 2.303 2.303 . 0 0 "[ ]" 1 138 1 15 ASP QB 1 16 ILE H 4.000 . 6.000 2.879 2.879 2.879 . 0 0 "[ ]" 1 139 1 15 ASP HA 1 17 SER H 4.000 . 5.000 4.042 4.042 4.042 . 0 0 "[ ]" 1 140 1 15 ASP QB 1 17 SER H 4.000 . 6.000 2.455 2.455 2.455 . 0 0 "[ ]" 1 141 1 16 ILE H 1 16 ILE HB 3.000 . 3.300 2.551 2.551 2.551 . 0 0 "[ ]" 1 142 1 16 ILE H 1 16 ILE MG 4.000 . 5.300 1.993 1.993 1.993 . 0 0 "[ ]" 1 143 1 16 ILE H 1 16 ILE MD 4.000 . 6.300 4.282 4.282 4.282 . 0 0 "[ ]" 1 144 1 16 ILE H 1 16 ILE QG 3.000 . 4.300 3.972 3.972 3.972 . 0 0 "[ ]" 1 145 1 16 ILE HA 1 16 ILE HB 3.000 . 3.300 2.467 2.467 2.467 . 0 0 "[ ]" 1 146 1 16 ILE H 1 17 SER H 4.000 . 5.000 2.652 2.652 2.652 . 0 0 "[ ]" 1 147 1 16 ILE HA 1 17 SER H 4.000 . 5.000 3.514 3.514 3.514 . 0 0 "[ ]" 1 148 1 16 ILE MG 1 17 SER H 4.000 . 5.300 2.053 2.053 2.053 . 0 0 "[ ]" 1 149 1 16 ILE MG 1 17 SER HA 4.000 . 5.300 3.455 3.455 3.455 . 0 0 "[ ]" 1 150 1 16 ILE QG 1 17 SER H 4.000 . 6.000 3.778 3.778 3.778 . 0 0 "[ ]" 1 151 1 16 ILE HA 1 19 ILE H 4.000 . 5.000 3.502 3.502 3.502 . 0 0 "[ ]" 1 152 1 16 ILE HA 1 19 ILE MD 4.000 . 6.300 2.071 2.071 2.071 . 0 0 "[ ]" 1 153 1 16 ILE HA 1 19 ILE QG 3.000 . 4.300 2.840 2.840 2.840 . 0 0 "[ ]" 1 154 1 16 ILE HB 1 19 ILE MD 4.000 . 6.300 3.840 3.840 3.840 . 0 0 "[ ]" 1 155 1 17 SER H 1 17 SER QB 3.000 . 4.300 2.235 2.235 2.235 . 0 0 "[ ]" 1 156 1 17 SER H 1 18 LYS H 4.000 . 5.000 2.513 2.513 2.513 . 0 0 "[ ]" 1 157 1 17 SER HA 1 18 LYS H 4.000 . 6.000 3.537 3.537 3.537 . 0 0 "[ ]" 1 158 1 18 LYS H 1 19 ILE H 3.000 . 3.300 2.627 2.627 2.627 . 0 0 "[ ]" 1 159 1 18 LYS HA 1 19 ILE H 4.000 . 5.000 3.526 3.526 3.526 . 0 0 "[ ]" 1 160 1 18 LYS QB 1 33 TYR QD 4.000 . 8.000 4.878 4.878 4.878 . 0 0 "[ ]" 1 161 1 18 LYS QB 1 34 ASP H 4.000 . 6.000 3.990 3.990 3.990 . 0 0 "[ ]" 1 162 1 19 ILE H 1 19 ILE HA 3.000 . 3.300 2.857 2.857 2.857 . 0 0 "[ ]" 1 163 1 19 ILE H 1 19 ILE HB 2.500 . 2.700 2.554 2.554 2.554 . 0 0 "[ ]" 1 164 1 19 ILE H 1 19 ILE MG 4.000 . 5.300 3.778 3.778 3.778 . 0 0 "[ ]" 1 165 1 19 ILE H 1 19 ILE MD 4.000 . 6.300 3.491 3.491 3.491 . 0 0 "[ ]" 1 166 1 19 ILE H 1 19 ILE QG 3.000 . 4.300 1.984 1.984 1.984 . 0 0 "[ ]" 1 167 1 19 ILE HA 1 19 ILE MD 4.000 . 5.300 3.804 3.804 3.804 . 0 0 "[ ]" 1 168 1 19 ILE HA 1 20 LYS H 2.500 . 2.700 2.411 2.411 2.411 . 0 0 "[ ]" 1 169 1 19 ILE MG 1 20 LYS H 4.000 . 5.300 1.878 1.878 1.878 . 0 0 "[ ]" 1 170 1 19 ILE MD 1 20 LYS H 4.000 . 5.300 4.487 4.487 4.487 . 0 0 "[ ]" 1 171 1 19 ILE HA 1 31 PHE QD 4.000 . 7.000 5.827 5.827 5.827 . 0 0 "[ ]" 1 172 1 19 ILE MG 1 31 PHE HA 4.000 . 5.300 4.420 4.420 4.420 . 0 0 "[ ]" 1 173 1 19 ILE MG 1 31 PHE QB 4.000 . 6.300 2.376 2.376 2.376 . 0 0 "[ ]" 1 174 1 19 ILE MG 1 31 PHE QD 4.000 . 7.300 3.534 3.534 3.534 . 0 0 "[ ]" 1 175 1 19 ILE MD 1 31 PHE QB 4.000 . 7.300 3.596 3.596 3.596 . 0 0 "[ ]" 1 176 1 19 ILE MD 1 31 PHE QD 4.000 . 7.300 3.544 3.544 3.544 . 0 0 "[ ]" 1 177 1 19 ILE MD 1 31 PHE QE 4.000 . 7.300 4.090 4.090 4.090 . 0 0 "[ ]" 1 178 1 19 ILE HA 1 33 TYR HA 2.500 . 2.700 2.195 2.195 2.195 . 0 0 "[ ]" 1 179 1 19 ILE HA 1 33 TYR QB 4.000 . 6.000 2.613 2.613 2.613 . 0 0 "[ ]" 1 180 1 19 ILE HA 1 33 TYR QD 4.000 . 7.000 4.611 4.611 4.611 . 0 0 "[ ]" 1 181 1 19 ILE MG 1 33 TYR HA 4.000 . 6.300 3.429 3.429 3.429 . 0 0 "[ ]" 1 182 1 19 ILE MD 1 33 TYR HA 4.000 . 6.300 5.274 5.274 5.274 . 0 0 "[ ]" 1 183 1 19 ILE MD 1 33 TYR QB 4.000 . 7.300 3.993 3.993 3.993 . 0 0 "[ ]" 1 184 1 19 ILE MD 1 33 TYR QD 4.000 . 8.300 4.803 4.803 4.803 . 0 0 "[ ]" 1 185 1 19 ILE QG 1 33 TYR QB 4.000 . 7.000 2.509 2.509 2.509 . 0 0 "[ ]" 1 186 1 19 ILE MD 1 54 LEU QD 4.000 . 8.700 2.722 2.722 2.722 . 0 0 "[ ]" 1 187 1 19 ILE MG 1 57 MET ME 4.000 . 5.600 2.838 2.838 2.838 . 0 0 "[ ]" 1 188 1 19 ILE MD 1 57 MET ME 4.000 . 6.600 3.403 3.403 3.403 . 0 0 "[ ]" 1 189 1 20 LYS H 1 20 LYS QB 3.000 . 4.300 2.414 2.414 2.414 . 0 0 "[ ]" 1 190 1 20 LYS H 1 20 LYS QG 4.000 . 6.000 3.497 3.497 3.497 . 0 0 "[ ]" 1 191 1 20 LYS H 1 21 LYS H 3.000 . 3.300 2.556 2.556 2.556 . 0 0 "[ ]" 1 192 1 20 LYS H 1 33 TYR HA 3.000 . 3.300 3.119 3.119 3.119 . 0 0 "[ ]" 1 193 1 20 LYS QB 1 33 TYR HA 4.000 . 6.000 3.640 3.640 3.640 . 0 0 "[ ]" 1 194 1 20 LYS QG 1 33 TYR HA 4.000 . 6.000 4.056 4.056 4.056 . 0 0 "[ ]" 1 195 1 20 LYS QD 1 33 TYR HA 4.000 . 6.000 4.461 4.461 4.461 . 0 0 "[ ]" 1 196 1 21 LYS H 1 21 LYS QB 2.500 . 3.700 2.386 2.386 2.386 . 0 0 "[ ]" 1 197 1 21 LYS H 1 21 LYS QG 4.000 . 6.000 3.265 3.265 3.265 . 0 0 "[ ]" 1 198 1 21 LYS H 1 21 LYS QD 4.000 . 6.000 4.459 4.459 4.459 . 0 0 "[ ]" 1 199 1 21 LYS H 1 21 LYS QE 4.000 . 7.000 5.598 5.598 5.598 . 0 0 "[ ]" 1 200 1 21 LYS QB 1 21 LYS QE 4.000 . 7.000 3.371 3.371 3.371 . 0 0 "[ ]" 1 201 1 21 LYS HA 1 22 VAL H 2.500 . 2.700 2.383 2.383 2.383 . 0 0 "[ ]" 1 202 1 21 LYS QB 1 22 VAL H 4.000 . 6.000 2.635 2.635 2.635 . 0 0 "[ ]" 1 203 1 21 LYS QB 1 23 TRP HE3 4.000 . 6.000 2.760 2.760 2.760 . 0 0 "[ ]" 1 204 1 21 LYS QB 1 23 TRP HZ3 3.000 . 4.300 2.601 2.601 2.601 . 0 0 "[ ]" 1 205 1 21 LYS H 1 33 TYR HA 4.000 . 5.000 5.024 5.024 5.024 0.024 1 0 "[ ]" 1 206 1 22 VAL H 1 22 VAL HB 4.000 . 5.000 2.963 2.963 2.963 . 0 0 "[ ]" 1 207 1 22 VAL H 1 22 VAL QG 4.000 . 7.400 2.796 2.796 2.796 . 0 0 "[ ]" 1 208 1 22 VAL H 1 23 TRP HE3 4.000 . 5.000 3.120 3.120 3.120 . 0 0 "[ ]" 1 209 1 22 VAL HA 1 23 TRP H 2.500 . 2.700 2.194 2.194 2.194 . 0 0 "[ ]" 1 210 1 22 VAL HA 1 23 TRP HE3 3.000 . 3.300 2.726 2.726 2.726 . 0 0 "[ ]" 1 211 1 22 VAL HA 1 23 TRP HZ3 4.000 . 5.000 3.584 3.584 3.584 . 0 0 "[ ]" 1 212 1 22 VAL HB 1 23 TRP H 4.000 . 5.000 4.165 4.165 4.165 . 0 0 "[ ]" 1 213 1 22 VAL QG 1 23 TRP H 4.000 . 7.400 2.549 2.549 2.549 . 0 0 "[ ]" 1 214 1 22 VAL QG 1 29 ILE MG 4.000 . 7.700 2.561 2.561 2.561 . 0 0 "[ ]" 1 215 1 22 VAL HA 1 31 PHE HA 2.500 . 2.700 2.479 2.479 2.479 . 0 0 "[ ]" 1 216 1 22 VAL HA 1 31 PHE QB 4.000 . 6.000 2.166 2.166 2.166 . 0 0 "[ ]" 1 217 1 22 VAL HA 1 31 PHE QD 4.000 . 7.000 3.959 3.959 3.959 . 0 0 "[ ]" 1 218 1 22 VAL QG 1 31 PHE HA 4.000 . 7.400 3.346 3.346 3.346 . 0 0 "[ ]" 1 219 1 22 VAL QG 1 31 PHE QB 4.000 . 8.400 1.884 1.884 1.884 . 0 0 "[ ]" 1 220 1 22 VAL QG 1 31 PHE QD 4.000 . 9.400 2.031 2.031 2.031 . 0 0 "[ ]" 1 221 1 22 VAL HA 1 32 THR H 4.000 . 5.000 4.054 4.054 4.054 . 0 0 "[ ]" 1 222 1 23 TRP H 1 23 TRP HA 3.000 . 3.300 2.960 2.960 2.960 . 0 0 "[ ]" 1 223 1 23 TRP H 1 23 TRP HE3 4.000 . 5.000 2.532 2.532 2.532 . 0 0 "[ ]" 1 224 1 23 TRP H 1 23 TRP HZ3 4.000 . 5.000 4.215 4.215 4.215 . 0 0 "[ ]" 1 225 1 23 TRP HA 1 23 TRP HD1 4.000 . 5.000 4.475 4.475 4.475 . 0 0 "[ ]" 1 226 1 23 TRP HA 1 23 TRP HE3 4.000 . 5.000 4.146 4.146 4.146 . 0 0 "[ ]" 1 227 1 23 TRP HA 1 23 TRP QB 2.500 . 3.700 2.197 2.197 2.197 . 0 0 "[ ]" 1 228 1 23 TRP QB 1 23 TRP HD1 3.000 . 4.300 2.518 2.518 2.518 . 0 0 "[ ]" 1 229 1 23 TRP HA 1 24 ARG H 2.500 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 1 230 1 23 TRP HD1 1 24 ARG H 4.000 . 5.000 4.695 4.695 4.695 . 0 0 "[ ]" 1 231 1 23 TRP QB 1 24 ARG H 3.000 . 4.300 3.329 3.329 3.329 . 0 0 "[ ]" 1 232 1 23 TRP HD1 1 25 VAL HA 4.000 . 5.000 4.008 4.008 4.008 . 0 0 "[ ]" 1 233 1 23 TRP HD1 1 25 VAL HB 4.000 . 5.000 4.740 4.740 4.740 . 0 0 "[ ]" 1 234 1 23 TRP HD1 1 25 VAL MG2 4.000 . 5.300 1.919 1.919 1.919 . 0 0 "[ ]" 1 235 1 23 TRP HD1 1 25 VAL MG1 4.000 . 5.300 4.054 4.054 4.054 . 0 0 "[ ]" 1 236 1 23 TRP HE1 1 25 VAL MG2 4.000 . 5.300 2.264 2.264 2.264 . 0 0 "[ ]" 1 237 1 23 TRP HE1 1 25 VAL MG1 4.000 . 6.300 4.271 4.271 4.271 . 0 0 "[ ]" 1 238 1 23 TRP H 1 29 ILE MG 4.000 . 5.300 3.774 3.774 3.774 . 0 0 "[ ]" 1 239 1 23 TRP H 1 30 SER H 4.000 . 5.000 3.553 3.553 3.553 . 0 0 "[ ]" 1 240 1 23 TRP HE1 1 30 SER HB3 4.000 . 5.000 4.491 4.491 4.491 . 0 0 "[ ]" 1 241 1 23 TRP HE1 1 30 SER HB2 4.000 . 5.000 3.356 3.356 3.356 . 0 0 "[ ]" 1 242 1 23 TRP HZ2 1 30 SER HB3 4.000 . 5.000 3.472 3.472 3.472 . 0 0 "[ ]" 1 243 1 23 TRP H 1 31 PHE HA 4.000 . 5.000 3.313 3.313 3.313 . 0 0 "[ ]" 1 244 1 23 TRP HE3 1 31 PHE HA 4.000 . 5.000 3.220 3.220 3.220 . 0 0 "[ ]" 1 245 1 23 TRP HZ3 1 31 PHE HA 3.000 . 3.300 2.344 2.344 2.344 . 0 0 "[ ]" 1 246 1 23 TRP HE3 1 32 THR MG 4.000 . 5.300 4.201 4.201 4.201 . 0 0 "[ ]" 1 247 1 23 TRP HZ2 1 32 THR MG 4.000 . 5.300 3.926 3.926 3.926 . 0 0 "[ ]" 1 248 1 23 TRP HZ3 1 32 THR H 4.000 . 5.000 3.163 3.163 3.163 . 0 0 "[ ]" 1 249 1 23 TRP HH2 1 32 THR MG 3.000 . 3.600 1.887 1.887 1.887 . 0 0 "[ ]" 1 250 1 23 TRP HZ2 1 42 ARG QD 4.000 . 6.000 3.052 3.052 3.052 . 0 0 "[ ]" 1 251 1 23 TRP HH2 1 42 ARG QD 4.000 . 6.000 2.760 2.760 2.760 . 0 0 "[ ]" 1 252 1 23 TRP HA 1 58 LEU QD 4.000 . 7.400 1.924 1.924 1.924 . 0 0 "[ ]" 1 253 1 24 ARG H 1 24 ARG HA 2.500 . 2.700 2.892 2.892 2.892 0.192 1 0 "[ ]" 1 254 1 24 ARG HA 1 25 VAL H 2.500 . 2.700 2.194 2.194 2.194 . 0 0 "[ ]" 1 255 1 24 ARG HA 1 29 ILE HA 3.000 . 3.300 1.956 1.956 1.956 . 0 0 "[ ]" 1 256 1 24 ARG HA 1 29 ILE MG 4.000 . 5.300 2.746 2.746 2.746 . 0 0 "[ ]" 1 257 1 24 ARG HA 1 29 ILE MD 4.000 . 5.300 4.404 4.404 4.404 . 0 0 "[ ]" 1 258 1 24 ARG HA 1 30 SER H 4.000 . 5.000 2.770 2.770 2.770 . 0 0 "[ ]" 1 259 1 25 VAL H 1 25 VAL HB 4.000 . 5.000 2.589 2.589 2.589 . 0 0 "[ ]" 1 260 1 25 VAL H 1 25 VAL MG2 4.000 . 5.300 2.445 2.445 2.445 . 0 0 "[ ]" 1 261 1 25 VAL H 1 25 VAL MG1 4.000 . 6.300 3.841 3.841 3.841 . 0 0 "[ ]" 1 262 1 25 VAL HA 1 26 GLY H 2.500 . 2.700 2.183 2.183 2.183 . 0 0 "[ ]" 1 263 1 25 VAL MG1 1 26 GLY H 4.000 . 5.300 2.800 2.800 2.800 . 0 0 "[ ]" 1 264 1 25 VAL H 1 28 MET H 4.000 . 5.000 4.774 4.774 4.774 . 0 0 "[ ]" 1 265 1 25 VAL H 1 29 ILE HA 4.000 . 5.000 2.720 2.720 2.720 . 0 0 "[ ]" 1 266 1 26 GLY H 1 27 LYS H 4.000 . 5.000 4.325 4.325 4.325 . 0 0 "[ ]" 1 267 1 26 GLY QA 1 27 LYS H 2.500 . 3.700 2.206 2.206 2.206 . 0 0 "[ ]" 1 268 1 26 GLY QA 1 28 MET H 4.000 . 6.000 3.900 3.900 3.900 . 0 0 "[ ]" 1 269 1 27 LYS H 1 27 LYS HA 3.000 . 3.300 2.993 2.993 2.993 . 0 0 "[ ]" 1 270 1 27 LYS H 1 28 MET H 3.000 . 3.300 1.998 1.998 1.998 . 0 0 "[ ]" 1 271 1 27 LYS HA 1 28 MET H 4.000 . 5.000 3.547 3.547 3.547 . 0 0 "[ ]" 1 272 1 28 MET H 1 28 MET HB2 3.000 . 3.300 2.207 2.207 2.207 . 0 0 "[ ]" 1 273 1 28 MET H 1 28 MET HB3 4.000 . 5.000 3.528 3.528 3.528 . 0 0 "[ ]" 1 274 1 28 MET H 1 28 MET QG 4.000 . 6.000 2.833 2.833 2.833 . 0 0 "[ ]" 1 275 1 28 MET HA 1 28 MET ME 4.000 . 6.300 3.778 3.778 3.778 . 0 0 "[ ]" 1 276 1 28 MET HB2 1 28 MET ME 4.000 . 5.300 3.543 3.543 3.543 . 0 0 "[ ]" 1 277 1 28 MET HA 1 29 ILE H 2.500 . 2.700 2.642 2.642 2.642 . 0 0 "[ ]" 1 278 1 28 MET HB2 1 29 ILE H 4.000 . 5.000 3.530 3.530 3.530 . 0 0 "[ ]" 1 279 1 28 MET HB3 1 29 ILE H 4.000 . 5.000 2.044 2.044 2.044 . 0 0 "[ ]" 1 280 1 28 MET ME 1 29 ILE H 4.000 . 6.300 3.248 3.248 3.248 . 0 0 "[ ]" 1 281 1 28 MET HB2 1 44 ALA MB 4.000 . 6.300 5.099 5.099 5.099 . 0 0 "[ ]" 1 282 1 28 MET HB3 1 44 ALA MB 4.000 . 5.300 4.114 4.114 4.114 . 0 0 "[ ]" 1 283 1 28 MET ME 1 44 ALA MB 4.000 . 5.600 2.462 2.462 2.462 . 0 0 "[ ]" 1 284 1 28 MET ME 1 45 VAL H 4.000 . 5.300 4.260 4.260 4.260 . 0 0 "[ ]" 1 285 1 28 MET HA 1 46 SER HA 3.000 . 3.300 3.160 3.160 3.160 . 0 0 "[ ]" 1 286 1 28 MET HB2 1 46 SER HA 4.000 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1 287 1 28 MET ME 1 46 SER HA 4.000 . 6.300 2.459 2.459 2.459 . 0 0 "[ ]" 1 288 1 28 MET ME 1 46 SER HB2 4.000 . 6.300 4.206 4.206 4.206 . 0 0 "[ ]" 1 289 1 28 MET QG 1 46 SER HB2 4.000 . 6.000 4.922 4.922 4.922 . 0 0 "[ ]" 1 290 1 29 ILE H 1 29 ILE HB 3.000 . 3.300 2.744 2.744 2.744 . 0 0 "[ ]" 1 291 1 29 ILE H 1 29 ILE MG 4.000 . 5.300 3.906 3.906 3.906 . 0 0 "[ ]" 1 292 1 29 ILE H 1 29 ILE MD 4.000 . 5.300 4.127 4.127 4.127 . 0 0 "[ ]" 1 293 1 29 ILE H 1 29 ILE QG 4.000 . 6.000 3.021 3.021 3.021 . 0 0 "[ ]" 1 294 1 29 ILE HA 1 29 ILE MD 4.000 . 5.300 3.826 3.826 3.826 . 0 0 "[ ]" 1 295 1 29 ILE HA 1 30 SER H 2.500 . 2.700 2.240 2.240 2.240 . 0 0 "[ ]" 1 296 1 29 ILE MG 1 30 SER H 4.000 . 5.300 2.416 2.416 2.416 . 0 0 "[ ]" 1 297 1 29 ILE MD 1 30 SER H 4.000 . 6.300 4.997 4.997 4.997 . 0 0 "[ ]" 1 298 1 29 ILE MG 1 31 PHE QD 4.000 . 7.300 3.125 3.125 3.125 . 0 0 "[ ]" 1 299 1 29 ILE MG 1 31 PHE QE 4.000 . 8.300 3.437 3.437 3.437 . 0 0 "[ ]" 1 300 1 29 ILE H 1 44 ALA MB 4.000 . 6.300 4.659 4.659 4.659 . 0 0 "[ ]" 1 301 1 29 ILE H 1 45 VAL H 4.000 . 5.000 4.363 4.363 4.363 . 0 0 "[ ]" 1 302 1 29 ILE H 1 45 VAL MG1 4.000 . 6.300 3.557 3.557 3.557 . 0 0 "[ ]" 1 303 1 29 ILE H 1 45 VAL MG2 4.000 . 6.300 4.962 4.962 4.962 . 0 0 "[ ]" 1 304 1 29 ILE MG 1 45 VAL MG1 4.000 . 6.600 2.507 2.507 2.507 . 0 0 "[ ]" 1 305 1 29 ILE MG 1 45 VAL MG2 4.000 . 6.600 4.438 4.438 4.438 . 0 0 "[ ]" 1 306 1 29 ILE H 1 46 SER HA 4.000 . 5.000 3.192 3.192 3.192 . 0 0 "[ ]" 1 307 1 29 ILE H 1 47 GLU H 4.000 . 5.000 4.577 4.577 4.577 . 0 0 "[ ]" 1 308 1 29 ILE MD 1 47 GLU HA 4.000 . 5.300 2.128 2.128 2.128 . 0 0 "[ ]" 1 309 1 29 ILE QG 1 47 GLU HA 3.000 . 4.300 3.136 3.136 3.136 . 0 0 "[ ]" 1 310 1 29 ILE MG 1 50 ALA MB 4.000 . 6.600 3.421 3.421 3.421 . 0 0 "[ ]" 1 311 1 29 ILE MD 1 50 ALA MB 4.000 . 5.600 2.282 2.282 2.282 . 0 0 "[ ]" 1 312 1 29 ILE MG 1 54 LEU HG 4.000 . 5.300 4.139 4.139 4.139 . 0 0 "[ ]" 1 313 1 29 ILE MG 1 54 LEU QB 4.000 . 6.300 4.350 4.350 4.350 . 0 0 "[ ]" 1 314 1 29 ILE MD 1 55 LEU QD 4.000 . 8.700 2.544 2.544 2.544 . 0 0 "[ ]" 1 315 1 29 ILE QG 1 55 LEU QD 4.000 . 8.400 3.375 3.375 3.375 . 0 0 "[ ]" 1 316 1 30 SER H 1 30 SER HA 3.000 . 3.300 2.992 2.992 2.992 . 0 0 "[ ]" 1 317 1 30 SER H 1 30 SER HB3 4.000 . 5.000 3.823 3.823 3.823 . 0 0 "[ ]" 1 318 1 30 SER H 1 30 SER HB2 4.000 . 5.000 2.677 2.677 2.677 . 0 0 "[ ]" 1 319 1 30 SER HA 1 31 PHE H 3.000 . 3.300 2.479 2.479 2.479 . 0 0 "[ ]" 1 320 1 30 SER HA 1 31 PHE QD 4.000 . 7.000 4.035 4.035 4.035 . 0 0 "[ ]" 1 321 1 30 SER HB3 1 31 PHE H 4.000 . 5.000 2.365 2.365 2.365 . 0 0 "[ ]" 1 322 1 30 SER HB2 1 31 PHE H 4.000 . 5.000 3.547 3.547 3.547 . 0 0 "[ ]" 1 323 1 30 SER HA 1 44 ALA HA 2.500 . 2.700 2.214 2.214 2.214 . 0 0 "[ ]" 1 324 1 30 SER HA 1 44 ALA MB 4.000 . 5.300 3.685 3.685 3.685 . 0 0 "[ ]" 1 325 1 30 SER HA 1 45 VAL H 4.000 . 5.000 2.881 2.881 2.881 . 0 0 "[ ]" 1 326 1 31 PHE H 1 31 PHE QD 4.000 . 7.000 2.616 2.616 2.616 . 0 0 "[ ]" 1 327 1 31 PHE HA 1 31 PHE QD 3.000 . 5.300 3.629 3.629 3.629 . 0 0 "[ ]" 1 328 1 31 PHE QB 1 31 PHE QD 2.500 . 5.700 2.193 2.193 2.193 . 0 0 "[ ]" 1 329 1 31 PHE QB 1 32 THR H 3.000 . 4.300 1.977 1.977 1.977 . 0 0 "[ ]" 1 330 1 31 PHE QD 1 32 THR H 4.000 . 7.000 3.605 3.605 3.605 . 0 0 "[ ]" 1 331 1 31 PHE QD 1 33 TYR HA 4.000 . 7.000 5.668 5.668 5.668 . 0 0 "[ ]" 1 332 1 31 PHE QD 1 33 TYR QB 3.000 . 6.300 4.377 4.377 4.377 . 0 0 "[ ]" 1 333 1 31 PHE QE 1 33 TYR QD 3.000 . 7.300 3.083 3.083 3.083 . 0 0 "[ ]" 1 334 1 31 PHE H 1 43 GLY H 4.000 . 5.000 2.972 2.972 2.972 . 0 0 "[ ]" 1 335 1 31 PHE HZ 1 43 GLY QA 4.000 . 6.000 4.150 4.150 4.150 . 0 0 "[ ]" 1 336 1 31 PHE QD 1 43 GLY QA 4.000 . 8.000 3.149 3.149 3.149 . 0 0 "[ ]" 1 337 1 31 PHE QE 1 43 GLY QA 4.000 . 8.000 1.996 1.996 1.996 . 0 0 "[ ]" 1 338 1 31 PHE H 1 44 ALA HA 4.000 . 5.000 3.820 3.820 3.820 . 0 0 "[ ]" 1 339 1 31 PHE H 1 44 ALA MB 4.000 . 6.300 4.789 4.789 4.789 . 0 0 "[ ]" 1 340 1 31 PHE QD 1 44 ALA HA 4.000 . 7.000 4.930 4.930 4.930 . 0 0 "[ ]" 1 341 1 31 PHE QD 1 44 ALA MB 4.000 . 8.300 5.732 5.732 5.732 . 0 0 "[ ]" 1 342 1 31 PHE QE 1 44 ALA H 4.000 . 7.000 3.990 3.990 3.990 . 0 0 "[ ]" 1 343 1 31 PHE QE 1 44 ALA HA 4.000 . 7.000 4.418 4.418 4.418 . 0 0 "[ ]" 1 344 1 31 PHE QE 1 44 ALA MB 4.000 . 8.300 5.174 5.174 5.174 . 0 0 "[ ]" 1 345 1 31 PHE HZ 1 45 VAL MG2 4.000 . 5.300 3.501 3.501 3.501 . 0 0 "[ ]" 1 346 1 31 PHE QD 1 45 VAL H 4.000 . 7.000 4.633 4.633 4.633 . 0 0 "[ ]" 1 347 1 31 PHE QD 1 45 VAL MG1 4.000 . 7.300 3.369 3.369 3.369 . 0 0 "[ ]" 1 348 1 31 PHE QD 1 45 VAL MG2 4.000 . 7.300 5.411 5.411 5.411 . 0 0 "[ ]" 1 349 1 31 PHE QE 1 45 VAL H 4.000 . 7.000 3.601 3.601 3.601 . 0 0 "[ ]" 1 350 1 31 PHE QE 1 45 VAL HB 4.000 . 7.000 3.141 3.141 3.141 . 0 0 "[ ]" 1 351 1 31 PHE QE 1 45 VAL MG1 4.000 . 7.300 1.889 1.889 1.889 . 0 0 "[ ]" 1 352 1 31 PHE QE 1 45 VAL MG2 4.000 . 7.300 3.589 3.589 3.589 . 0 0 "[ ]" 1 353 1 31 PHE QD 1 54 LEU QD 4.000 . 10.400 3.046 3.046 3.046 . 0 0 "[ ]" 1 354 1 31 PHE QE 1 54 LEU QD 4.000 . 9.400 2.677 2.677 2.677 . 0 0 "[ ]" 1 355 1 32 THR H 1 32 THR HA 2.500 . 2.700 2.948 2.948 2.948 0.248 1 0 "[ ]" 1 356 1 32 THR H 1 32 THR MG 4.000 . 5.300 2.678 2.678 2.678 . 0 0 "[ ]" 1 357 1 32 THR HA 1 32 THR HB 3.000 . 3.300 2.419 2.419 2.419 . 0 0 "[ ]" 1 358 1 32 THR HA 1 33 TYR H 2.500 . 2.700 2.213 2.213 2.213 . 0 0 "[ ]" 1 359 1 32 THR HA 1 33 TYR QD 4.000 . 7.000 4.063 4.063 4.063 . 0 0 "[ ]" 1 360 1 32 THR MG 1 33 TYR H 4.000 . 5.300 4.297 4.297 4.297 . 0 0 "[ ]" 1 361 1 32 THR HA 1 40 THR MG 4.000 . 6.300 3.324 3.324 3.324 . 0 0 "[ ]" 1 362 1 32 THR HB 1 40 THR MG 4.000 . 5.300 1.901 1.901 1.901 . 0 0 "[ ]" 1 363 1 32 THR HA 1 42 ARG HA 2.500 . 2.700 2.204 2.204 2.204 . 0 0 "[ ]" 1 364 1 32 THR HA 1 42 ARG QB 4.000 . 6.000 4.317 4.317 4.317 . 0 0 "[ ]" 1 365 1 32 THR HA 1 42 ARG QG 4.000 . 6.000 2.826 2.826 2.826 . 0 0 "[ ]" 1 366 1 32 THR HB 1 42 ARG HA 4.000 . 5.000 3.828 3.828 3.828 . 0 0 "[ ]" 1 367 1 32 THR MG 1 42 ARG HA 4.000 . 5.300 3.206 3.206 3.206 . 0 0 "[ ]" 1 368 1 32 THR MG 1 42 ARG QD 4.000 . 7.300 2.854 2.854 2.854 . 0 0 "[ ]" 1 369 1 32 THR HA 1 43 GLY H 4.000 . 5.000 3.601 3.601 3.601 . 0 0 "[ ]" 1 370 1 33 TYR H 1 33 TYR QB 3.000 . 4.300 2.927 2.927 2.927 . 0 0 "[ ]" 1 371 1 33 TYR H 1 33 TYR QD 4.000 . 7.000 2.710 2.710 2.710 . 0 0 "[ ]" 1 372 1 33 TYR H 1 33 TYR QE 4.000 . 7.000 3.913 3.913 3.913 . 0 0 "[ ]" 1 373 1 33 TYR HA 1 33 TYR QD 4.000 . 7.000 3.706 3.706 3.706 . 0 0 "[ ]" 1 374 1 33 TYR QB 1 33 TYR QD 2.500 . 5.700 2.151 2.151 2.151 . 0 0 "[ ]" 1 375 1 33 TYR HA 1 34 ASP H 2.500 . 2.700 2.256 2.256 2.256 . 0 0 "[ ]" 1 376 1 33 TYR QB 1 34 ASP H 3.000 . 4.300 2.929 2.929 2.929 . 0 0 "[ ]" 1 377 1 33 TYR QD 1 34 ASP H 4.000 . 7.000 3.813 3.813 3.813 . 0 0 "[ ]" 1 378 1 33 TYR QD 1 35 GLU HA 4.000 . 7.000 3.038 3.038 3.038 . 0 0 "[ ]" 1 379 1 33 TYR QE 1 35 GLU HA 4.000 . 7.000 3.561 3.561 3.561 . 0 0 "[ ]" 1 380 1 33 TYR QE 1 35 GLU QG 4.000 . 8.000 2.678 2.678 2.678 . 0 0 "[ ]" 1 381 1 33 TYR QE 1 41 GLY QA 4.000 . 8.000 2.556 2.556 2.556 . 0 0 "[ ]" 1 382 1 33 TYR H 1 42 ARG HA 4.000 . 5.000 3.208 3.208 3.208 . 0 0 "[ ]" 1 383 1 33 TYR QD 1 42 ARG HA 4.000 . 7.000 4.496 4.496 4.496 . 0 0 "[ ]" 1 384 1 33 TYR QE 1 42 ARG HA 4.000 . 7.000 4.324 4.324 4.324 . 0 0 "[ ]" 1 385 1 33 TYR QD 1 43 GLY H 4.000 . 7.000 4.435 4.435 4.435 . 0 0 "[ ]" 1 386 1 33 TYR QE 1 43 GLY H 4.000 . 7.000 3.807 3.807 3.807 . 0 0 "[ ]" 1 387 1 34 ASP H 1 34 ASP QB 3.000 . 4.300 2.207 2.207 2.207 . 0 0 "[ ]" 1 388 1 34 ASP HA 1 35 GLU H 2.500 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 1 389 1 34 ASP HA 1 40 THR HA 4.000 . 5.000 3.132 3.132 3.132 . 0 0 "[ ]" 1 390 1 34 ASP HA 1 40 THR MG 4.000 . 5.300 3.448 3.448 3.448 . 0 0 "[ ]" 1 391 1 35 GLU H 1 35 GLU HA 3.000 . 3.300 2.862 2.862 2.862 . 0 0 "[ ]" 1 392 1 35 GLU H 1 40 THR HA 4.000 . 5.000 3.716 3.716 3.716 . 0 0 "[ ]" 1 393 1 36 GLY H 1 37 GLY H 4.000 . 5.000 2.058 2.058 2.058 . 0 0 "[ ]" 1 394 1 36 GLY QA 1 37 GLY H 2.500 . 3.700 2.671 2.671 2.671 . 0 0 "[ ]" 1 395 1 36 GLY H 1 38 GLY H 4.000 . 5.000 3.607 3.607 3.607 . 0 0 "[ ]" 1 396 1 37 GLY H 1 38 GLY H 3.000 . 3.300 2.109 2.109 2.109 . 0 0 "[ ]" 1 397 1 38 GLY H 1 39 LYS H 3.000 . 3.300 2.119 2.119 2.119 . 0 0 "[ ]" 1 398 1 39 LYS H 1 39 LYS QB 2.500 . 3.700 2.241 2.241 2.241 . 0 0 "[ ]" 1 399 1 39 LYS H 1 39 LYS QD 4.000 . 7.000 4.242 4.242 4.242 . 0 0 "[ ]" 1 400 1 39 LYS H 1 39 LYS QE 4.000 . 6.000 4.582 4.582 4.582 . 0 0 "[ ]" 1 401 1 39 LYS QB 1 39 LYS QE 4.000 . 7.000 3.390 3.390 3.390 . 0 0 "[ ]" 1 402 1 39 LYS HA 1 40 THR H 3.000 . 3.300 2.212 2.212 2.212 . 0 0 "[ ]" 1 403 1 40 THR H 1 40 THR HA 2.500 . 2.700 2.829 2.829 2.829 0.129 1 0 "[ ]" 1 404 1 40 THR H 1 40 THR HB 4.000 . 5.000 2.825 2.825 2.825 . 0 0 "[ ]" 1 405 1 40 THR H 1 40 THR MG 4.000 . 5.300 3.708 3.708 3.708 . 0 0 "[ ]" 1 406 1 40 THR HA 1 41 GLY H 4.000 . 5.000 2.204 2.204 2.204 . 0 0 "[ ]" 1 407 1 40 THR MG 1 41 GLY H 4.000 . 5.300 2.624 2.624 2.624 . 0 0 "[ ]" 1 408 1 41 GLY H 1 42 ARG H 4.000 . 5.000 4.067 4.067 4.067 . 0 0 "[ ]" 1 409 1 41 GLY QA 1 42 ARG H 3.000 . 4.300 2.287 2.287 2.287 . 0 0 "[ ]" 1 410 1 42 ARG H 1 42 ARG HA 2.500 . 2.700 2.844 2.844 2.844 0.144 1 0 "[ ]" 1 411 1 42 ARG H 1 42 ARG QG 4.000 . 6.000 3.122 3.122 3.122 . 0 0 "[ ]" 1 412 1 42 ARG H 1 42 ARG QD 4.000 . 7.000 4.683 4.683 4.683 . 0 0 "[ ]" 1 413 1 42 ARG HA 1 42 ARG QD 4.000 . 7.000 3.708 3.708 3.708 . 0 0 "[ ]" 1 414 1 42 ARG HA 1 43 GLY H 2.500 . 2.700 2.426 2.426 2.426 . 0 0 "[ ]" 1 415 1 43 GLY QA 1 44 ALA H 3.000 . 4.300 2.217 2.217 2.217 . 0 0 "[ ]" 1 416 1 44 ALA HA 1 45 VAL H 2.500 . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 1 417 1 44 ALA MB 1 45 VAL H 4.000 . 5.300 3.602 3.602 3.602 . 0 0 "[ ]" 1 418 1 45 VAL H 1 45 VAL HB 4.000 . 5.000 2.741 2.741 2.741 . 0 0 "[ ]" 1 419 1 45 VAL H 1 45 VAL MG1 4.000 . 5.300 1.940 1.940 1.940 . 0 0 "[ ]" 1 420 1 45 VAL H 1 45 VAL MG2 4.000 . 5.300 3.792 3.792 3.792 . 0 0 "[ ]" 1 421 1 45 VAL HA 1 46 SER H 2.500 . 2.700 2.442 2.442 2.442 . 0 0 "[ ]" 1 422 1 45 VAL HB 1 46 SER H 4.000 . 5.000 3.889 3.889 3.889 . 0 0 "[ ]" 1 423 1 45 VAL MG1 1 46 SER H 4.000 . 5.300 3.446 3.446 3.446 . 0 0 "[ ]" 1 424 1 45 VAL MG2 1 46 SER H 4.000 . 5.300 1.912 1.912 1.912 . 0 0 "[ ]" 1 425 1 45 VAL MG1 1 49 ASP QB 4.000 . 6.300 4.170 4.170 4.170 . 0 0 "[ ]" 1 426 1 45 VAL MG1 1 50 ALA HA 4.000 . 5.300 3.857 3.857 3.857 . 0 0 "[ ]" 1 427 1 45 VAL MG1 1 50 ALA MB 4.000 . 5.600 2.679 2.679 2.679 . 0 0 "[ ]" 1 428 1 45 VAL MG2 1 50 ALA HA 4.000 . 5.300 3.096 3.096 3.096 . 0 0 "[ ]" 1 429 1 45 VAL MG2 1 50 ALA MB 4.000 . 5.600 2.901 2.901 2.901 . 0 0 "[ ]" 1 430 1 46 SER H 1 46 SER HB3 4.000 . 5.000 3.602 3.602 3.602 . 0 0 "[ ]" 1 431 1 46 SER H 1 46 SER HB2 4.000 . 5.000 2.323 2.323 2.323 . 0 0 "[ ]" 1 432 1 46 SER HA 1 46 SER HB2 3.000 . 3.300 3.020 3.020 3.020 . 0 0 "[ ]" 1 433 1 46 SER H 1 47 GLU H 4.000 . 5.000 4.578 4.578 4.578 . 0 0 "[ ]" 1 434 1 46 SER HA 1 47 GLU H 2.500 . 2.700 2.571 2.571 2.571 . 0 0 "[ ]" 1 435 1 46 SER HB3 1 47 GLU H 4.000 . 5.000 2.204 2.204 2.204 . 0 0 "[ ]" 1 436 1 46 SER HB2 1 47 GLU H 4.000 . 5.000 3.566 3.566 3.566 . 0 0 "[ ]" 1 437 1 46 SER HB2 1 48 LYS H 4.000 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1 438 1 46 SER H 1 49 ASP QB 4.000 . 6.000 2.423 2.423 2.423 . 0 0 "[ ]" 1 439 1 46 SER HB2 1 49 ASP H 4.000 . 5.000 2.634 2.634 2.634 . 0 0 "[ ]" 1 440 1 47 GLU H 1 47 GLU QB 3.000 . 4.300 2.264 2.264 2.264 . 0 0 "[ ]" 1 441 1 47 GLU H 1 47 GLU QG 4.000 . 7.000 3.940 3.940 3.940 . 0 0 "[ ]" 1 442 1 47 GLU HA 1 47 GLU QB 2.500 . 3.700 2.480 2.480 2.480 . 0 0 "[ ]" 1 443 1 47 GLU H 1 48 LYS H 4.000 . 5.000 2.433 2.433 2.433 . 0 0 "[ ]" 1 444 1 47 GLU HA 1 48 LYS H 4.000 . 5.000 3.543 3.543 3.543 . 0 0 "[ ]" 1 445 1 47 GLU QB 1 48 LYS H 4.000 . 6.000 2.649 2.649 2.649 . 0 0 "[ ]" 1 446 1 47 GLU QG 1 48 LYS H 4.000 . 6.000 4.149 4.149 4.149 . 0 0 "[ ]" 1 447 1 47 GLU HA 1 50 ALA H 4.000 . 5.000 3.536 3.536 3.536 . 0 0 "[ ]" 1 448 1 47 GLU HA 1 50 ALA MB 4.000 . 5.300 2.708 2.708 2.708 . 0 0 "[ ]" 1 449 1 47 GLU HA 1 55 LEU QD 4.000 . 7.400 4.631 4.631 4.631 . 0 0 "[ ]" 1 450 1 48 LYS H 1 48 LYS QB 3.000 . 4.300 2.338 2.338 2.338 . 0 0 "[ ]" 1 451 1 48 LYS H 1 48 LYS QG 4.000 . 6.000 2.425 2.425 2.425 . 0 0 "[ ]" 1 452 1 48 LYS H 1 49 ASP H 4.000 . 5.000 2.496 2.496 2.496 . 0 0 "[ ]" 1 453 1 48 LYS HA 1 49 ASP H 4.000 . 5.000 3.526 3.526 3.526 . 0 0 "[ ]" 1 454 1 48 LYS H 1 50 ALA H 4.000 . 5.000 3.979 3.979 3.979 . 0 0 "[ ]" 1 455 1 49 ASP H 1 49 ASP QB 3.000 . 4.300 2.162 2.162 2.162 . 0 0 "[ ]" 1 456 1 49 ASP H 1 50 ALA H 2.500 . 2.700 2.538 2.538 2.538 . 0 0 "[ ]" 1 457 1 49 ASP H 1 50 ALA MB 4.000 . 6.300 4.184 4.184 4.184 . 0 0 "[ ]" 1 458 1 49 ASP HA 1 50 ALA H 4.000 . 5.000 3.515 3.515 3.515 . 0 0 "[ ]" 1 459 1 49 ASP QB 1 50 ALA H 4.000 . 6.000 2.865 2.865 2.865 . 0 0 "[ ]" 1 460 1 50 ALA H 1 50 ALA MB 3.000 . 3.600 2.128 2.128 2.128 . 0 0 "[ ]" 1 461 1 50 ALA HA 1 51 PRO QG 4.000 . 6.000 3.920 3.920 3.920 . 0 0 "[ ]" 1 462 1 50 ALA HA 1 51 PRO QD 2.500 . 3.700 1.968 1.968 1.968 . 0 0 "[ ]" 1 463 1 50 ALA MB 1 51 PRO QD 4.000 . 6.300 2.548 2.548 2.548 . 0 0 "[ ]" 1 464 1 50 ALA MB 1 54 LEU QD 4.000 . 7.700 2.059 2.059 2.059 . 0 0 "[ ]" 1 465 1 50 ALA MB 1 55 LEU H 4.000 . 6.300 4.595 4.595 4.595 . 0 0 "[ ]" 1 466 1 50 ALA MB 1 55 LEU HG 4.000 . 5.300 4.179 4.179 4.179 . 0 0 "[ ]" 1 467 1 50 ALA MB 1 55 LEU QD 4.000 . 7.700 3.970 3.970 3.970 . 0 0 "[ ]" 1 468 1 51 PRO HA 1 52 LYS H 2.500 . 2.700 2.722 2.722 2.722 0.022 1 0 "[ ]" 1 469 1 51 PRO QB 1 52 LYS H 4.000 . 6.000 2.144 2.144 2.144 . 0 0 "[ ]" 1 470 1 51 PRO QB 1 53 GLU H 4.000 . 6.000 2.294 2.294 2.294 . 0 0 "[ ]" 1 471 1 51 PRO QD 1 54 LEU QB 4.000 . 7.000 2.331 2.331 2.331 . 0 0 "[ ]" 1 472 1 51 PRO QD 1 54 LEU QD 4.000 . 8.400 1.953 1.953 1.953 . 0 0 "[ ]" 1 473 1 52 LYS H 1 52 LYS HA 3.000 . 3.300 2.966 2.966 2.966 . 0 0 "[ ]" 1 474 1 52 LYS H 1 52 LYS QB 3.000 . 4.300 2.273 2.273 2.273 . 0 0 "[ ]" 1 475 1 52 LYS H 1 52 LYS QG 4.000 . 6.000 2.919 2.919 2.919 . 0 0 "[ ]" 1 476 1 52 LYS H 1 52 LYS QD 4.000 . 6.000 3.960 3.960 3.960 . 0 0 "[ ]" 1 477 1 52 LYS H 1 53 GLU H 4.000 . 5.000 2.227 2.227 2.227 . 0 0 "[ ]" 1 478 1 52 LYS QG 1 53 GLU H 4.000 . 6.000 4.386 4.386 4.386 . 0 0 "[ ]" 1 479 1 53 GLU H 1 53 GLU QB 3.000 . 4.300 2.246 2.246 2.246 . 0 0 "[ ]" 1 480 1 53 GLU H 1 53 GLU QG 4.000 . 6.000 3.021 3.021 3.021 . 0 0 "[ ]" 1 481 1 53 GLU H 1 54 LEU H 4.000 . 5.000 3.011 3.011 3.011 . 0 0 "[ ]" 1 482 1 53 GLU HA 1 54 LEU QD 4.000 . 7.400 5.369 5.369 5.369 . 0 0 "[ ]" 1 483 1 53 GLU HA 1 56 GLN QB 3.000 . 4.300 3.219 3.219 3.219 . 0 0 "[ ]" 1 484 1 54 LEU H 1 54 LEU HA 3.000 . 3.300 2.985 2.985 2.985 . 0 0 "[ ]" 1 485 1 54 LEU H 1 54 LEU HG 4.000 . 5.000 4.569 4.569 4.569 . 0 0 "[ ]" 1 486 1 54 LEU H 1 54 LEU QB 2.500 . 3.700 2.458 2.458 2.458 . 0 0 "[ ]" 1 487 1 54 LEU H 1 54 LEU QD 2.500 . 5.100 3.777 3.777 3.777 . 0 0 "[ ]" 1 488 1 54 LEU HA 1 54 LEU QB 2.500 . 3.700 2.464 2.464 2.464 . 0 0 "[ ]" 1 489 1 54 LEU HA 1 54 LEU QD 4.000 . 7.400 2.057 2.057 2.057 . 0 0 "[ ]" 1 490 1 54 LEU H 1 55 LEU H 3.000 . 4.000 2.162 2.162 2.162 . 0 0 "[ ]" 1 491 1 54 LEU HA 1 55 LEU H 4.000 . 5.000 3.568 3.568 3.568 . 0 0 "[ ]" 1 492 1 54 LEU QB 1 55 LEU H 4.000 . 6.000 2.506 2.506 2.506 . 0 0 "[ ]" 1 493 1 54 LEU QD 1 55 LEU H 4.000 . 8.400 4.022 4.022 4.022 . 0 0 "[ ]" 1 494 1 54 LEU HA 1 56 GLN QB 3.000 . 4.300 3.761 3.761 3.761 . 0 0 "[ ]" 1 495 1 54 LEU HA 1 56 GLN QG 4.000 . 6.000 5.416 5.416 5.416 . 0 0 "[ ]" 1 496 1 55 LEU H 1 55 LEU HA 3.000 . 3.300 2.858 2.858 2.858 . 0 0 "[ ]" 1 497 1 55 LEU H 1 55 LEU HG 2.500 . 2.700 2.251 2.251 2.251 . 0 0 "[ ]" 1 498 1 55 LEU H 1 55 LEU QB 2.500 . 3.700 2.425 2.425 2.425 . 0 0 "[ ]" 1 499 1 55 LEU H 1 55 LEU QD 4.000 . 7.400 3.025 3.025 3.025 . 0 0 "[ ]" 1 500 1 55 LEU H 1 56 GLN H 3.000 . 3.300 2.644 2.644 2.644 . 0 0 "[ ]" 1 501 1 55 LEU HA 1 56 GLN H 4.000 . 5.000 3.454 3.454 3.454 . 0 0 "[ ]" 1 502 1 55 LEU HG 1 56 GLN H 4.000 . 5.000 4.476 4.476 4.476 . 0 0 "[ ]" 1 503 1 55 LEU QB 1 56 GLN H 4.000 . 6.000 3.008 3.008 3.008 . 0 0 "[ ]" 1 504 1 55 LEU QD 1 56 GLN H 4.000 . 8.400 4.284 4.284 4.284 . 0 0 "[ ]" 1 505 1 55 LEU HA 1 58 LEU H 4.000 . 5.000 3.253 3.253 3.253 . 0 0 "[ ]" 1 506 1 56 GLN H 1 56 GLN HA 3.000 . 3.300 2.756 2.756 2.756 . 0 0 "[ ]" 1 507 1 56 GLN H 1 56 GLN QB 3.000 . 4.300 2.022 2.022 2.022 . 0 0 "[ ]" 1 508 1 56 GLN H 1 56 GLN QG 4.000 . 6.000 3.085 3.085 3.085 . 0 0 "[ ]" 1 509 1 56 GLN HA 1 56 GLN QB 2.500 . 3.700 2.552 2.552 2.552 . 0 0 "[ ]" 1 510 1 56 GLN H 1 57 MET H 3.000 . 3.300 3.027 3.027 3.027 . 0 0 "[ ]" 1 511 1 56 GLN HA 1 57 MET H 4.000 . 5.000 3.588 3.588 3.588 . 0 0 "[ ]" 1 512 1 56 GLN QB 1 57 MET H 4.000 . 6.000 2.534 2.534 2.534 . 0 0 "[ ]" 1 513 1 57 MET H 1 57 MET QB 3.000 . 4.300 2.145 2.145 2.145 . 0 0 "[ ]" 1 514 1 57 MET H 1 57 MET QG 4.000 . 6.000 2.956 2.956 2.956 . 0 0 "[ ]" 1 515 1 57 MET HA 1 57 MET ME 4.000 . 5.300 4.366 4.366 4.366 . 0 0 "[ ]" 1 516 1 57 MET HA 1 57 MET QB 2.500 . 3.700 2.513 2.513 2.513 . 0 0 "[ ]" 1 517 1 57 MET HA 1 57 MET QG 3.000 . 4.300 1.989 1.989 1.989 . 0 0 "[ ]" 1 518 1 57 MET H 1 58 LEU H 2.500 . 2.700 2.710 2.710 2.710 0.010 1 0 "[ ]" 1 519 1 57 MET HA 1 58 LEU H 4.000 . 5.000 3.547 3.547 3.547 . 0 0 "[ ]" 1 520 1 57 MET QB 1 58 LEU H 4.000 . 6.000 2.753 2.753 2.753 . 0 0 "[ ]" 1 521 1 57 MET HA 1 60 LYS H 4.000 . 5.000 3.510 3.510 3.510 . 0 0 "[ ]" 1 522 1 58 LEU H 1 58 LEU HA 3.000 . 3.300 2.853 2.853 2.853 . 0 0 "[ ]" 1 523 1 58 LEU H 1 58 LEU HG 4.000 . 5.000 4.412 4.412 4.412 . 0 0 "[ ]" 1 524 1 58 LEU H 1 58 LEU QB 3.000 . 4.300 2.219 2.219 2.219 . 0 0 "[ ]" 1 525 1 58 LEU H 1 58 LEU QD 4.000 . 7.400 3.615 3.615 3.615 . 0 0 "[ ]" 1 526 1 58 LEU HA 1 58 LEU HG 4.000 . 5.000 2.289 2.289 2.289 . 0 0 "[ ]" 1 527 1 58 LEU HA 1 58 LEU QD 4.000 . 7.400 2.535 2.535 2.535 . 0 0 "[ ]" 1 528 1 58 LEU H 1 59 GLU H 4.000 . 5.000 2.644 2.644 2.644 . 0 0 "[ ]" 1 529 1 58 LEU HA 1 59 GLU H 3.000 . 3.300 3.464 3.464 3.464 0.164 1 0 "[ ]" 1 530 1 58 LEU QB 1 59 GLU H 4.000 . 6.000 2.887 2.887 2.887 . 0 0 "[ ]" 1 531 1 58 LEU QD 1 59 GLU H 4.000 . 8.400 4.138 4.138 4.138 . 0 0 "[ ]" 1 532 1 59 GLU H 1 59 GLU QB 3.000 . 4.300 2.387 2.387 2.387 . 0 0 "[ ]" 1 533 1 59 GLU H 1 59 GLU QG 4.000 . 6.000 3.534 3.534 3.534 . 0 0 "[ ]" 1 534 1 59 GLU H 1 60 LYS H 4.000 . 5.000 2.600 2.600 2.600 . 0 0 "[ ]" 1 535 1 59 GLU HA 1 60 LYS H 4.000 . 5.000 2.933 2.933 2.933 . 0 0 "[ ]" 1 536 1 59 GLU QB 1 60 LYS H 4.000 . 6.000 3.787 3.787 3.787 . 0 0 "[ ]" 1 537 1 60 LYS H 1 60 LYS QG 4.000 . 7.000 3.538 3.538 3.538 . 0 0 "[ ]" 1 538 1 60 LYS H 1 60 LYS QD 4.000 . 6.000 4.431 4.431 4.431 . 0 0 "[ ]" 1 539 1 60 LYS H 1 60 LYS QE 4.000 . 6.000 5.205 5.205 5.205 . 0 0 "[ ]" 1 540 1 60 LYS HA 1 61 GLN H 4.000 . 5.000 2.216 2.216 2.216 . 0 0 "[ ]" 1 541 1 61 GLN H 1 61 GLN HA 3.000 . 3.300 2.989 2.989 2.989 . 0 0 "[ ]" 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 28 _Distance_constraint_stats_list.Viol_count 5 _Distance_constraint_stats_list.Viol_total 0.083 _Distance_constraint_stats_list.Viol_max 0.043 _Distance_constraint_stats_list.Viol_rms 0.0092 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0030 _Distance_constraint_stats_list.Viol_average_violations_only 0.0166 _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 3 VAL 0.000 0.000 . 0 "[ ]" 1 5 PHE 0.034 0.019 1 0 "[ ]" 1 7 TYR 0.002 0.002 1 0 "[ ]" 1 10 GLU 0.002 0.002 1 0 "[ ]" 1 12 LYS 0.034 0.019 1 0 "[ ]" 1 14 VAL 0.000 0.000 . 0 "[ ]" 1 21 LYS 0.000 0.000 . 0 "[ ]" 1 23 TRP 0.043 0.043 1 0 "[ ]" 1 29 ILE 0.004 0.004 1 0 "[ ]" 1 30 SER 0.043 0.043 1 0 "[ ]" 1 31 PHE 0.000 0.000 . 0 "[ ]" 1 32 THR 0.000 0.000 . 0 "[ ]" 1 33 TYR 0.000 0.000 . 0 "[ ]" 1 41 GLY 0.000 0.000 . 0 "[ ]" 1 43 GLY 0.000 0.000 . 0 "[ ]" 1 45 VAL 0.004 0.004 1 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 3 VAL H 1 14 VAL O 2.000 . 2.400 2.398 2.398 2.398 . 0 0 "[ ]" 2 2 1 3 VAL N 1 14 VAL O 2.800 2.600 3.400 3.353 3.353 3.353 . 0 0 "[ ]" 2 3 1 3 VAL O 1 14 VAL H 2.000 . 2.400 2.239 2.239 2.239 . 0 0 "[ ]" 2 4 1 3 VAL O 1 14 VAL N 2.800 2.600 3.400 3.148 3.148 3.148 . 0 0 "[ ]" 2 5 1 5 PHE H 1 12 LYS O 2.000 . 2.400 2.419 2.419 2.419 0.019 1 0 "[ ]" 2 6 1 5 PHE N 1 12 LYS O 2.800 2.600 3.400 3.192 3.192 3.192 . 0 0 "[ ]" 2 7 1 5 PHE O 1 12 LYS H 2.000 . 2.400 2.415 2.415 2.415 0.015 1 0 "[ ]" 2 8 1 5 PHE O 1 12 LYS N 2.800 2.600 3.400 3.221 3.221 3.221 . 0 0 "[ ]" 2 9 1 7 TYR H 1 10 GLU O 2.000 . 2.400 2.270 2.270 2.270 . 0 0 "[ ]" 2 10 1 7 TYR N 1 10 GLU O 2.800 2.600 3.400 3.247 3.247 3.247 . 0 0 "[ ]" 2 11 1 7 TYR O 1 10 GLU H 2.000 . 2.400 2.402 2.402 2.402 0.002 1 0 "[ ]" 2 12 1 7 TYR O 1 10 GLU N 2.800 2.600 3.400 3.005 3.005 3.005 . 0 0 "[ ]" 2 13 1 21 LYS O 1 32 THR H 2.000 . 2.400 2.373 2.373 2.373 . 0 0 "[ ]" 2 14 1 21 LYS O 1 32 THR N 2.800 2.600 3.400 3.249 3.249 3.249 . 0 0 "[ ]" 2 15 1 23 TRP H 1 30 SER O 2.000 . 2.400 2.282 2.282 2.282 . 0 0 "[ ]" 2 16 1 23 TRP N 1 30 SER O 2.800 2.600 3.400 3.212 3.212 3.212 . 0 0 "[ ]" 2 17 1 23 TRP O 1 30 SER H 2.000 . 2.400 2.443 2.443 2.443 0.043 1 0 "[ ]" 2 18 1 23 TRP O 1 30 SER N 2.800 2.600 3.400 3.386 3.386 3.386 . 0 0 "[ ]" 2 19 1 29 ILE O 1 45 VAL H 2.000 . 2.400 2.404 2.404 2.404 0.004 1 0 "[ ]" 2 20 1 29 ILE O 1 45 VAL N 2.800 2.600 3.400 2.897 2.897 2.897 . 0 0 "[ ]" 2 21 1 29 ILE H 1 45 VAL O 2.000 . 2.400 2.209 2.209 2.209 . 0 0 "[ ]" 2 22 1 29 ILE N 1 45 VAL O 2.800 2.600 3.400 3.096 3.096 3.096 . 0 0 "[ ]" 2 23 1 31 PHE O 1 43 GLY H 2.000 . 2.400 2.356 2.356 2.356 . 0 0 "[ ]" 2 24 1 31 PHE O 1 43 GLY N 2.800 2.600 3.400 3.236 3.236 3.236 . 0 0 "[ ]" 2 25 1 31 PHE H 1 43 GLY O 2.000 . 2.400 2.261 2.261 2.261 . 0 0 "[ ]" 2 26 1 31 PHE N 1 43 GLY O 2.800 2.600 3.400 3.134 3.134 3.134 . 0 0 "[ ]" 2 27 1 33 TYR H 1 41 GLY O 2.000 . 2.400 2.366 2.366 2.366 . 0 0 "[ ]" 2 28 1 33 TYR N 1 41 GLY O 2.800 2.600 3.400 3.277 3.277 3.277 . 0 0 "[ ]" 2 stop_ save_
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