NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
395741 | 1rzs | 6185 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rzs 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 724 _Distance_constraint_stats_list.Viol_count 936 _Distance_constraint_stats_list.Viol_total 406.454 _Distance_constraint_stats_list.Viol_max 0.183 _Distance_constraint_stats_list.Viol_rms 0.0097 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0013 _Distance_constraint_stats_list.Viol_average_violations_only 0.0207 _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 MET 0.054 0.013 17 0 "[ . 1 . 2 ]" 1 2 TYR 0.042 0.011 2 0 "[ . 1 . 2 ]" 1 3 LYS 0.077 0.013 15 0 "[ . 1 . 2 ]" 1 4 LYS 0.030 0.014 4 0 "[ . 1 . 2 ]" 1 5 ASP 0.114 0.013 20 0 "[ . 1 . 2 ]" 1 6 VAL 4.177 0.183 9 0 "[ . 1 . 2 ]" 1 7 ILE 0.894 0.038 17 0 "[ . 1 . 2 ]" 1 8 ASP 1.815 0.062 21 0 "[ . 1 . 2 ]" 1 9 HIS 1.377 0.062 21 0 "[ . 1 . 2 ]" 1 10 PHE 1.601 0.061 9 0 "[ . 1 . 2 ]" 1 11 GLY 0.016 0.003 6 0 "[ . 1 . 2 ]" 1 12 THR 0.002 0.002 19 0 "[ . 1 . 2 ]" 1 13 GLN 0.070 0.010 5 0 "[ . 1 . 2 ]" 1 14 ARG 0.168 0.063 2 0 "[ . 1 . 2 ]" 1 15 ALA 0.045 0.012 17 0 "[ . 1 . 2 ]" 1 16 VAL 2.619 0.131 5 0 "[ . 1 . 2 ]" 1 17 ALA 0.026 0.010 9 0 "[ . 1 . 2 ]" 1 18 LYS 0.040 0.014 5 0 "[ . 1 . 2 ]" 1 19 ALA 0.001 0.001 6 0 "[ . 1 . 2 ]" 1 20 LEU 0.100 0.011 15 0 "[ . 1 . 2 ]" 1 21 GLY 0.034 0.007 4 0 "[ . 1 . 2 ]" 1 22 ILE 0.161 0.058 4 0 "[ . 1 . 2 ]" 1 23 SER 0.104 0.058 4 0 "[ . 1 . 2 ]" 1 24 ASP 0.040 0.007 13 0 "[ . 1 . 2 ]" 1 25 ALA 0.043 0.019 4 0 "[ . 1 . 2 ]" 1 26 ALA 0.001 0.001 21 0 "[ . 1 . 2 ]" 1 27 VAL 0.203 0.014 15 0 "[ . 1 . 2 ]" 1 28 SER 0.161 0.014 15 0 "[ . 1 . 2 ]" 1 29 GLN 0.008 0.008 20 0 "[ . 1 . 2 ]" 1 30 TRP 0.126 0.012 7 0 "[ . 1 . 2 ]" 1 31 LYS 0.061 0.012 16 0 "[ . 1 . 2 ]" 1 32 GLU 0.055 0.010 15 0 "[ . 1 . 2 ]" 1 33 VAL 0.127 0.021 9 0 "[ . 1 . 2 ]" 1 34 ILE 0.371 0.026 15 0 "[ . 1 . 2 ]" 1 35 PRO 0.055 0.012 7 0 "[ . 1 . 2 ]" 1 36 GLU 0.239 0.021 8 0 "[ . 1 . 2 ]" 1 37 LYS 0.676 0.064 9 0 "[ . 1 . 2 ]" 1 38 ASP 0.376 0.027 16 0 "[ . 1 . 2 ]" 1 39 ALA 0.264 0.026 15 0 "[ . 1 . 2 ]" 1 40 TYR 1.241 0.064 9 0 "[ . 1 . 2 ]" 1 41 ARG 0.027 0.009 5 0 "[ . 1 . 2 ]" 1 42 LEU 0.637 0.054 16 0 "[ . 1 . 2 ]" 1 43 GLU 0.133 0.011 17 0 "[ . 1 . 2 ]" 1 44 ILE 1.435 0.103 21 0 "[ . 1 . 2 ]" 1 45 VAL 1.900 0.181 14 0 "[ . 1 . 2 ]" 1 46 THR 2.492 0.090 19 0 "[ . 1 . 2 ]" 1 47 ALA 0.039 0.007 15 0 "[ . 1 . 2 ]" 1 48 GLY 0.147 0.016 18 0 "[ . 1 . 2 ]" 1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 50 LEU 0.057 0.015 20 0 "[ . 1 . 2 ]" 1 51 LYS 0.009 0.004 16 0 "[ . 1 . 2 ]" 1 52 TYR 1.475 0.081 7 0 "[ . 1 . 2 ]" 1 53 GLN 0.201 0.032 7 0 "[ . 1 . 2 ]" 1 54 GLU 0.053 0.010 2 0 "[ . 1 . 2 ]" 1 55 ASN 0.447 0.045 7 0 "[ . 1 . 2 ]" 1 56 ALA 0.057 0.018 8 0 "[ . 1 . 2 ]" 1 57 TYR 1.239 0.081 7 0 "[ . 1 . 2 ]" 1 58 ARG 0.048 0.009 19 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 TYR HB2 1 2 TYR QD 3.400 . 3.500 2.660 2.312 2.751 . 0 0 "[ . 1 . 2 ]" 1 2 1 2 TYR HB3 1 2 TYR QD 3.400 . 3.500 2.347 2.279 2.748 . 0 0 "[ . 1 . 2 ]" 1 3 1 2 TYR HB3 1 2 TYR QE 4.500 . 5.000 4.402 4.380 4.507 . 0 0 "[ . 1 . 2 ]" 1 4 1 2 TYR HA 1 2 TYR QD 3.400 . 3.500 2.598 1.992 3.037 . 0 0 "[ . 1 . 2 ]" 1 5 1 2 TYR HA 1 2 TYR QE 4.500 . 5.000 4.378 4.265 4.587 . 0 0 "[ . 1 . 2 ]" 1 6 1 2 TYR H 1 2 TYR QD 4.500 . 5.000 2.797 2.524 3.399 . 0 0 "[ . 1 . 2 ]" 1 7 1 3 LYS H 1 3 LYS QB 3.400 . 3.500 2.205 2.096 2.254 . 0 0 "[ . 1 . 2 ]" 1 8 1 3 LYS H 1 3 LYS QD 6.000 . 6.000 4.451 4.233 4.716 . 0 0 "[ . 1 . 2 ]" 1 9 1 3 LYS HA 1 3 LYS QG 3.400 . 3.500 2.366 2.122 2.528 . 0 0 "[ . 1 . 2 ]" 1 10 1 4 LYS H 1 4 LYS HB2 2.800 . 2.800 2.375 2.277 2.480 . 0 0 "[ . 1 . 2 ]" 1 11 1 4 LYS H 1 4 LYS HB3 2.800 . 2.800 2.682 2.567 2.803 0.003 10 0 "[ . 1 . 2 ]" 1 12 1 4 LYS H 1 4 LYS QG 4.500 . 5.000 3.973 3.921 4.060 . 0 0 "[ . 1 . 2 ]" 1 13 1 5 ASP HA 1 5 ASP QB 2.800 . 2.800 2.463 2.337 2.528 . 0 0 "[ . 1 . 2 ]" 1 14 1 6 VAL H 1 6 VAL HB 2.800 . 2.800 2.813 2.801 2.823 0.023 20 0 "[ . 1 . 2 ]" 1 15 1 6 VAL H 1 6 VAL MG1 3.400 . 3.500 3.677 3.672 3.683 0.183 9 0 "[ . 1 . 2 ]" 1 16 1 6 VAL H 1 6 VAL MG2 2.800 . 2.800 1.911 1.885 1.951 . 0 0 "[ . 1 . 2 ]" 1 17 1 6 VAL HA 1 6 VAL MG2 2.800 . 2.800 2.512 2.490 2.525 . 0 0 "[ . 1 . 2 ]" 1 18 1 7 ILE H 1 7 ILE QG 3.400 . 3.500 2.235 2.053 3.178 . 0 0 "[ . 1 . 2 ]" 1 19 1 7 ILE H 1 7 ILE MD 4.500 . 5.000 3.479 1.941 3.708 . 0 0 "[ . 1 . 2 ]" 1 20 1 7 ILE HA 1 7 ILE MG 2.800 . 2.800 2.452 2.405 2.517 . 0 0 "[ . 1 . 2 ]" 1 21 1 7 ILE H 1 7 ILE MG 4.500 . 5.000 3.754 3.738 3.765 . 0 0 "[ . 1 . 2 ]" 1 22 1 8 ASP H 1 8 ASP HB3 3.400 . 3.500 3.195 3.102 3.357 . 0 0 "[ . 1 . 2 ]" 1 23 1 8 ASP H 1 8 ASP HB2 3.400 . 3.500 2.123 2.102 2.157 . 0 0 "[ . 1 . 2 ]" 1 24 1 9 HIS H 1 9 HIS QB 3.400 . 3.500 2.253 2.234 2.273 . 0 0 "[ . 1 . 2 ]" 1 25 1 9 HIS H 1 9 HIS HD2 6.000 . 6.000 4.773 4.632 5.029 . 0 0 "[ . 1 . 2 ]" 1 26 1 9 HIS HA 1 9 HIS HD2 4.500 . 5.000 4.151 3.898 4.896 . 0 0 "[ . 1 . 2 ]" 1 27 1 10 PHE HA 1 10 PHE QE 4.500 . 5.000 4.486 4.457 4.528 . 0 0 "[ . 1 . 2 ]" 1 28 1 10 PHE H 1 10 PHE HB2 3.400 . 3.500 2.302 2.240 2.350 . 0 0 "[ . 1 . 2 ]" 1 29 1 10 PHE HA 1 10 PHE QD 2.800 . 2.800 2.835 2.817 2.861 0.061 9 0 "[ . 1 . 2 ]" 1 30 1 10 PHE HB2 1 10 PHE QD 2.800 . 2.800 2.490 2.350 2.719 . 0 0 "[ . 1 . 2 ]" 1 31 1 10 PHE HB3 1 10 PHE QD 2.800 . 2.800 2.358 2.277 2.416 . 0 0 "[ . 1 . 2 ]" 1 32 1 10 PHE H 1 10 PHE QD 2.800 . 2.800 2.632 2.205 2.812 0.012 9 0 "[ . 1 . 2 ]" 1 33 1 12 THR HA 1 12 THR HB 2.800 . 2.800 2.596 2.424 2.710 . 0 0 "[ . 1 . 2 ]" 1 34 1 13 GLN H 1 13 GLN QG 3.400 . 3.500 2.301 1.942 3.283 . 0 0 "[ . 1 . 2 ]" 1 35 1 14 ARG H 1 14 ARG QD 6.000 . 6.000 4.103 2.529 4.777 . 0 0 "[ . 1 . 2 ]" 1 36 1 14 ARG H 1 14 ARG HB2 3.400 . 3.500 2.313 2.061 3.563 0.063 2 0 "[ . 1 . 2 ]" 1 37 1 14 ARG H 1 14 ARG HB3 3.400 . 3.500 3.011 2.576 3.506 0.006 1 0 "[ . 1 . 2 ]" 1 38 1 16 VAL H 1 16 VAL MG2 2.800 . 2.800 1.821 1.807 1.840 . 0 0 "[ . 1 . 2 ]" 1 39 1 16 VAL H 1 16 VAL MG1 3.400 . 3.500 3.607 3.565 3.631 0.131 5 0 "[ . 1 . 2 ]" 1 40 1 16 VAL HA 1 16 VAL MG1 2.800 . 2.800 2.106 1.948 2.213 . 0 0 "[ . 1 . 2 ]" 1 41 1 18 LYS H 1 18 LYS QB 2.800 . 2.800 2.208 2.052 2.658 . 0 0 "[ . 1 . 2 ]" 1 42 1 18 LYS H 1 18 LYS HG2 4.500 . 5.000 3.894 2.361 4.670 . 0 0 "[ . 1 . 2 ]" 1 43 1 18 LYS H 1 18 LYS HG3 4.500 . 5.000 3.839 2.662 4.528 . 0 0 "[ . 1 . 2 ]" 1 44 1 18 LYS H 1 18 LYS QD 6.000 . 6.000 4.165 3.045 4.814 . 0 0 "[ . 1 . 2 ]" 1 45 1 19 ALA H 1 19 ALA MB 2.800 . 2.800 2.180 2.036 2.528 . 0 0 "[ . 1 . 2 ]" 1 46 1 20 LEU H 1 20 LEU MD1 4.500 . 5.000 3.404 2.151 3.951 . 0 0 "[ . 1 . 2 ]" 1 47 1 20 LEU H 1 20 LEU MD2 4.500 . 5.000 3.640 2.919 4.403 . 0 0 "[ . 1 . 2 ]" 1 48 1 20 LEU HA 1 20 LEU MD1 4.500 . 5.000 3.894 3.659 3.997 . 0 0 "[ . 1 . 2 ]" 1 49 1 22 ILE H 1 22 ILE MG 3.400 . 3.500 2.808 2.370 3.352 . 0 0 "[ . 1 . 2 ]" 1 50 1 23 SER H 1 23 SER QB 3.400 . 3.500 2.514 2.208 2.944 . 0 0 "[ . 1 . 2 ]" 1 51 1 23 SER HA 1 23 SER QB 2.800 . 2.800 2.339 2.167 2.503 . 0 0 "[ . 1 . 2 ]" 1 52 1 24 ASP H 1 24 ASP QB 2.800 . 2.800 2.458 2.081 2.632 . 0 0 "[ . 1 . 2 ]" 1 53 1 25 ALA H 1 25 ALA MB 2.800 . 2.800 2.137 2.038 2.237 . 0 0 "[ . 1 . 2 ]" 1 54 1 26 ALA H 1 26 ALA MB 2.800 . 2.800 2.151 2.081 2.236 . 0 0 "[ . 1 . 2 ]" 1 55 1 27 VAL H 1 27 VAL HB 2.800 . 2.800 2.583 2.534 2.649 . 0 0 "[ . 1 . 2 ]" 1 56 1 27 VAL H 1 27 VAL MG1 4.500 . 5.000 3.771 3.762 3.779 . 0 0 "[ . 1 . 2 ]" 1 57 1 27 VAL H 1 27 VAL MG2 2.800 . 2.800 2.056 1.963 2.190 . 0 0 "[ . 1 . 2 ]" 1 58 1 27 VAL MG1 1 27 VAL MG2 2.800 . 2.800 2.083 2.050 2.096 . 0 0 "[ . 1 . 2 ]" 1 59 1 29 GLN H 1 29 GLN HG2 4.500 . 5.000 4.367 3.907 4.643 . 0 0 "[ . 1 . 2 ]" 1 60 1 29 GLN H 1 29 GLN QB 3.400 . 3.500 2.153 2.044 2.332 . 0 0 "[ . 1 . 2 ]" 1 61 1 29 GLN H 1 29 GLN HG3 4.500 . 5.000 3.702 2.545 4.435 . 0 0 "[ . 1 . 2 ]" 1 62 1 29 GLN HA 1 29 GLN HG2 3.400 . 3.500 2.911 2.040 3.508 0.008 20 0 "[ . 1 . 2 ]" 1 63 1 29 GLN HA 1 29 GLN HG3 3.400 . 3.500 2.411 2.084 3.125 . 0 0 "[ . 1 . 2 ]" 1 64 1 30 TRP H 1 30 TRP QB 3.400 . 3.500 2.331 2.268 2.395 . 0 0 "[ . 1 . 2 ]" 1 65 1 30 TRP HB2 1 30 TRP HE3 3.400 . 3.500 2.761 2.681 2.856 . 0 0 "[ . 1 . 2 ]" 1 66 1 30 TRP HB3 1 30 TRP HE3 3.400 . 3.500 3.132 3.024 3.233 . 0 0 "[ . 1 . 2 ]" 1 67 1 30 TRP H 1 30 TRP HE1 6.000 . 6.000 5.037 4.820 5.248 . 0 0 "[ . 1 . 2 ]" 1 68 1 30 TRP H 1 30 TRP HD1 3.400 . 3.500 3.258 2.999 3.489 . 0 0 "[ . 1 . 2 ]" 1 69 1 31 LYS H 1 31 LYS QD 4.500 . 5.000 4.018 2.722 4.705 . 0 0 "[ . 1 . 2 ]" 1 70 1 31 LYS H 1 31 LYS QG 3.400 . 3.500 2.674 2.055 3.512 0.012 16 0 "[ . 1 . 2 ]" 1 71 1 32 GLU H 1 32 GLU QB 2.800 . 2.800 2.085 2.045 2.167 . 0 0 "[ . 1 . 2 ]" 1 72 1 32 GLU H 1 32 GLU QG 3.400 . 3.500 3.261 2.856 3.508 0.008 21 0 "[ . 1 . 2 ]" 1 73 1 32 GLU HA 1 32 GLU QB 2.800 . 2.800 2.530 2.508 2.541 . 0 0 "[ . 1 . 2 ]" 1 74 1 33 VAL H 1 33 VAL MG1 4.500 . 5.000 3.918 3.882 3.965 . 0 0 "[ . 1 . 2 ]" 1 75 1 34 ILE H 1 34 ILE MD 4.500 . 5.000 3.639 3.598 3.695 . 0 0 "[ . 1 . 2 ]" 1 76 1 34 ILE HA 1 34 ILE MD 4.500 . 5.000 4.175 4.157 4.180 . 0 0 "[ . 1 . 2 ]" 1 77 1 36 GLU H 1 36 GLU HB3 3.400 . 3.500 2.560 2.398 2.992 . 0 0 "[ . 1 . 2 ]" 1 78 1 36 GLU H 1 36 GLU HB2 3.400 . 3.500 2.530 2.138 2.784 . 0 0 "[ . 1 . 2 ]" 1 79 1 37 LYS H 1 37 LYS QG 3.400 . 3.500 2.674 1.985 3.503 0.003 8 0 "[ . 1 . 2 ]" 1 80 1 38 ASP H 1 38 ASP QB 3.400 . 3.500 2.240 2.101 2.443 . 0 0 "[ . 1 . 2 ]" 1 81 1 40 TYR HA 1 40 TYR QD 3.400 . 3.500 2.653 2.203 3.050 . 0 0 "[ . 1 . 2 ]" 1 82 1 40 TYR H 1 40 TYR HB2 3.400 . 3.500 2.624 2.565 2.702 . 0 0 "[ . 1 . 2 ]" 1 83 1 40 TYR H 1 40 TYR HB3 3.400 . 3.500 2.458 2.429 2.493 . 0 0 "[ . 1 . 2 ]" 1 84 1 40 TYR H 1 40 TYR QD 4.500 . 5.000 4.194 4.177 4.203 . 0 0 "[ . 1 . 2 ]" 1 85 1 40 TYR HA 1 40 TYR QE 4.500 . 5.000 4.607 4.459 4.760 . 0 0 "[ . 1 . 2 ]" 1 86 1 42 LEU H 1 42 LEU MD2 4.500 . 5.000 3.761 3.054 4.048 . 0 0 "[ . 1 . 2 ]" 1 87 1 44 ILE H 1 44 ILE HG12 3.400 . 3.500 3.010 2.091 3.588 0.088 7 0 "[ . 1 . 2 ]" 1 88 1 44 ILE HA 1 44 ILE MD 3.400 . 3.500 3.471 2.045 3.560 0.060 19 0 "[ . 1 . 2 ]" 1 89 1 44 ILE HA 1 44 ILE HG12 3.400 . 3.500 2.679 2.411 3.482 . 0 0 "[ . 1 . 2 ]" 1 90 1 44 ILE HA 1 44 ILE HG13 3.400 . 3.500 3.284 2.439 3.603 0.103 21 0 "[ . 1 . 2 ]" 1 91 1 44 ILE HA 1 44 ILE MG 2.800 . 2.800 2.332 2.209 2.375 . 0 0 "[ . 1 . 2 ]" 1 92 1 44 ILE QG 1 44 ILE MG 2.800 . 2.800 2.426 2.037 2.552 . 0 0 "[ . 1 . 2 ]" 1 93 1 44 ILE H 1 44 ILE HG13 3.400 . 3.500 2.485 2.297 3.542 0.042 21 0 "[ . 1 . 2 ]" 1 94 1 45 VAL H 1 45 VAL HA 2.800 . 2.800 2.807 2.786 2.838 0.038 15 0 "[ . 1 . 2 ]" 1 95 1 45 VAL HA 1 45 VAL HB 2.800 . 2.800 2.612 2.500 2.981 0.181 14 0 "[ . 1 . 2 ]" 1 96 1 46 THR H 1 46 THR HB 3.400 . 3.500 3.575 3.552 3.590 0.090 19 0 "[ . 1 . 2 ]" 1 97 1 47 ALA H 1 47 ALA HA 2.800 . 2.800 2.275 2.270 2.284 . 0 0 "[ . 1 . 2 ]" 1 98 1 47 ALA H 1 47 ALA MB 3.400 . 3.500 2.875 2.729 2.929 . 0 0 "[ . 1 . 2 ]" 1 99 1 48 GLY H 1 48 GLY QA 2.800 . 2.800 2.222 2.204 2.238 . 0 0 "[ . 1 . 2 ]" 1 100 1 51 LYS H 1 51 LYS QB 3.400 . 3.500 2.573 2.101 3.147 . 0 0 "[ . 1 . 2 ]" 1 101 1 51 LYS HA 1 51 LYS QE 6.000 . 6.000 4.648 2.992 5.521 . 0 0 "[ . 1 . 2 ]" 1 102 1 52 TYR H 1 52 TYR HB3 3.400 . 3.500 2.568 2.292 2.737 . 0 0 "[ . 1 . 2 ]" 1 103 1 52 TYR H 1 52 TYR HB2 3.400 . 3.500 2.552 2.329 3.008 . 0 0 "[ . 1 . 2 ]" 1 104 1 53 GLN HA 1 53 GLN QG 3.400 . 3.500 2.651 2.175 3.469 . 0 0 "[ . 1 . 2 ]" 1 105 1 54 GLU H 1 54 GLU QG 3.400 . 3.500 2.592 1.979 3.495 . 0 0 "[ . 1 . 2 ]" 1 106 1 54 GLU H 1 54 GLU QB 3.400 . 3.500 2.379 2.052 2.810 . 0 0 "[ . 1 . 2 ]" 1 107 1 55 ASN H 1 55 ASN QD 4.500 . 5.000 3.815 2.783 4.679 . 0 0 "[ . 1 . 2 ]" 1 108 1 57 TYR HB2 1 57 TYR QD 2.800 . 2.800 2.295 2.277 2.336 . 0 0 "[ . 1 . 2 ]" 1 109 1 57 TYR HB3 1 57 TYR QD 2.800 . 2.800 2.627 2.475 2.746 . 0 0 "[ . 1 . 2 ]" 1 110 1 57 TYR HB3 1 57 TYR QE 4.500 . 5.000 4.477 4.438 4.507 . 0 0 "[ . 1 . 2 ]" 1 111 1 57 TYR H 1 57 TYR QD 3.400 . 3.500 3.229 2.622 3.516 0.016 2 0 "[ . 1 . 2 ]" 1 112 1 57 TYR HA 1 57 TYR QD 2.800 . 2.800 2.407 1.992 2.798 . 0 0 "[ . 1 . 2 ]" 1 113 1 1 MET HA 1 2 TYR H 3.400 . 3.500 2.271 2.136 2.707 . 0 0 "[ . 1 . 2 ]" 1 114 1 1 MET QG 1 2 TYR H 4.500 . 5.000 3.538 2.753 4.805 . 0 0 "[ . 1 . 2 ]" 1 115 1 1 MET HA 1 2 TYR QD 4.500 . 5.000 3.785 3.397 4.690 . 0 0 "[ . 1 . 2 ]" 1 116 1 1 MET QG 1 34 ILE MD 4.500 . 5.000 2.438 1.793 3.290 0.007 7 0 "[ . 1 . 2 ]" 1 117 1 1 MET QG 1 34 ILE MG 4.500 . 5.000 4.285 3.469 5.013 0.013 17 0 "[ . 1 . 2 ]" 1 118 1 1 MET ME 1 34 ILE MD 4.500 . 5.000 3.095 2.157 4.117 . 0 0 "[ . 1 . 2 ]" 1 119 1 1 MET QG 1 39 ALA MB 4.500 . 5.000 3.139 1.866 3.850 . 0 0 "[ . 1 . 2 ]" 1 120 1 1 MET ME 1 40 TYR HA 4.500 . 5.000 4.455 3.820 5.009 0.009 7 0 "[ . 1 . 2 ]" 1 121 1 1 MET ME 1 52 TYR HA 3.400 . 3.500 2.459 1.863 3.505 0.005 20 0 "[ . 1 . 2 ]" 1 122 1 1 MET ME 1 52 TYR H 4.500 . 5.000 3.421 2.420 4.445 . 0 0 "[ . 1 . 2 ]" 1 123 1 2 TYR HA 1 3 LYS H 2.800 . 2.800 2.249 2.148 2.358 . 0 0 "[ . 1 . 2 ]" 1 124 1 2 TYR HB2 1 3 LYS H 4.500 . 5.000 4.147 3.952 4.451 . 0 0 "[ . 1 . 2 ]" 1 125 1 2 TYR HB3 1 3 LYS H 4.500 . 5.000 2.951 2.609 3.476 . 0 0 "[ . 1 . 2 ]" 1 126 1 2 TYR QD 1 3 LYS H 4.500 . 5.000 3.951 3.563 4.262 . 0 0 "[ . 1 . 2 ]" 1 127 1 2 TYR HA 1 3 LYS QB 4.500 . 5.000 4.119 4.064 4.165 . 0 0 "[ . 1 . 2 ]" 1 128 1 2 TYR HA 1 4 LYS H 4.500 . 5.000 4.047 3.738 4.280 . 0 0 "[ . 1 . 2 ]" 1 129 1 2 TYR HB3 1 4 LYS H 3.400 . 3.500 2.527 2.350 2.932 . 0 0 "[ . 1 . 2 ]" 1 130 1 2 TYR HB2 1 4 LYS H 4.500 . 5.000 3.958 3.525 4.337 . 0 0 "[ . 1 . 2 ]" 1 131 1 2 TYR QD 1 4 LYS H 4.500 . 5.000 3.965 3.411 4.964 . 0 0 "[ . 1 . 2 ]" 1 132 1 2 TYR HA 1 5 ASP H 6.000 . 6.000 4.755 4.549 4.977 . 0 0 "[ . 1 . 2 ]" 1 133 1 2 TYR HB3 1 5 ASP H 3.400 . 3.500 3.166 2.808 3.506 0.006 2 0 "[ . 1 . 2 ]" 1 134 1 2 TYR H 1 6 VAL MG2 6.000 . 6.000 4.377 3.842 4.908 . 0 0 "[ . 1 . 2 ]" 1 135 1 2 TYR HB3 1 32 GLU QG 6.000 . 6.000 4.913 4.322 5.382 . 0 0 "[ . 1 . 2 ]" 1 136 1 2 TYR QD 1 32 GLU QG 3.400 . 3.500 3.349 2.809 3.500 0.000 1 0 "[ . 1 . 2 ]" 1 137 1 2 TYR QD 1 32 GLU QB 4.500 . 5.000 4.108 2.819 4.553 . 0 0 "[ . 1 . 2 ]" 1 138 1 2 TYR QE 1 32 GLU QG 4.500 . 5.000 2.720 2.010 4.077 . 0 0 "[ . 1 . 2 ]" 1 139 1 2 TYR QE 1 32 GLU QB 4.500 . 5.000 3.505 2.152 4.192 . 0 0 "[ . 1 . 2 ]" 1 140 1 2 TYR QD 1 33 VAL MG1 4.500 . 5.000 3.788 3.200 4.369 . 0 0 "[ . 1 . 2 ]" 1 141 1 2 TYR QE 1 33 VAL MG2 2.800 . 2.800 2.693 2.395 2.811 0.011 2 0 "[ . 1 . 2 ]" 1 142 1 2 TYR QE 1 33 VAL MG1 4.500 . 5.000 4.134 3.620 4.569 . 0 0 "[ . 1 . 2 ]" 1 143 1 2 TYR HA 1 33 VAL MG2 4.500 . 5.000 3.526 2.943 3.819 . 0 0 "[ . 1 . 2 ]" 1 144 1 2 TYR HA 1 33 VAL HA 3.400 . 3.500 2.477 1.948 2.846 . 0 0 "[ . 1 . 2 ]" 1 145 1 2 TYR QE 1 33 VAL HA 4.500 . 5.000 4.745 4.410 4.941 . 0 0 "[ . 1 . 2 ]" 1 146 1 2 TYR HA 1 34 ILE H 4.500 . 5.000 3.355 3.048 3.750 . 0 0 "[ . 1 . 2 ]" 1 147 1 2 TYR QE 1 56 ALA MB 4.500 . 5.000 4.680 3.961 5.004 0.004 19 0 "[ . 1 . 2 ]" 1 148 1 3 LYS HA 1 4 LYS H 4.500 . 5.000 3.498 3.459 3.546 . 0 0 "[ . 1 . 2 ]" 1 149 1 3 LYS HB3 1 4 LYS H 4.500 . 5.000 2.828 2.525 3.031 . 0 0 "[ . 1 . 2 ]" 1 150 1 3 LYS HB2 1 4 LYS H 4.500 . 5.000 3.889 3.675 4.114 . 0 0 "[ . 1 . 2 ]" 1 151 1 3 LYS H 1 4 LYS H 3.400 . 3.500 2.668 2.517 2.765 . 0 0 "[ . 1 . 2 ]" 1 152 1 3 LYS HA 1 5 ASP H 4.500 . 5.000 4.184 3.649 4.499 . 0 0 "[ . 1 . 2 ]" 1 153 1 3 LYS HA 1 6 VAL H 4.500 . 5.000 3.423 3.172 3.754 . 0 0 "[ . 1 . 2 ]" 1 154 1 3 LYS HA 1 6 VAL MG2 3.400 . 3.500 2.171 1.951 2.521 . 0 0 "[ . 1 . 2 ]" 1 155 1 3 LYS HA 1 6 VAL HB 3.400 . 3.500 3.175 2.754 3.496 . 0 0 "[ . 1 . 2 ]" 1 156 1 3 LYS HA 1 7 ILE H 4.500 . 5.000 4.015 3.667 4.358 . 0 0 "[ . 1 . 2 ]" 1 157 1 3 LYS QG 1 27 VAL MG1 6.000 . 6.000 3.517 3.093 3.839 . 0 0 "[ . 1 . 2 ]" 1 158 1 3 LYS HE2 1 27 VAL MG1 4.500 . 5.000 3.722 2.589 4.995 . 0 0 "[ . 1 . 2 ]" 1 159 1 3 LYS HE3 1 27 VAL MG1 4.500 . 5.000 3.941 2.114 4.987 . 0 0 "[ . 1 . 2 ]" 1 160 1 3 LYS QE 1 7 ILE MD 4.500 . 5.000 2.408 1.798 3.491 0.002 20 0 "[ . 1 . 2 ]" 1 161 1 3 LYS QE 1 30 TRP H 4.500 . 5.000 3.904 2.866 5.012 0.012 20 0 "[ . 1 . 2 ]" 1 162 1 3 LYS HA 1 30 TRP HE3 4.500 . 5.000 3.627 3.049 4.059 . 0 0 "[ . 1 . 2 ]" 1 163 1 3 LYS QE 1 30 TRP HE3 4.500 . 5.000 3.492 2.121 4.707 . 0 0 "[ . 1 . 2 ]" 1 164 1 3 LYS QD 1 30 TRP HB3 4.500 . 5.000 3.456 2.019 4.467 . 0 0 "[ . 1 . 2 ]" 1 165 1 3 LYS QD 1 30 TRP HB2 4.500 . 5.000 2.867 1.895 3.696 . 0 0 "[ . 1 . 2 ]" 1 166 1 3 LYS QG 1 30 TRP QB 4.500 . 5.000 2.277 1.837 3.479 . 0 0 "[ . 1 . 2 ]" 1 167 1 3 LYS QE 1 30 TRP HB3 4.500 . 5.000 3.781 2.743 4.966 . 0 0 "[ . 1 . 2 ]" 1 168 1 3 LYS QE 1 30 TRP HB2 4.500 . 5.000 2.717 1.978 3.939 . 0 0 "[ . 1 . 2 ]" 1 169 1 3 LYS H 1 32 GLU HA 4.500 . 5.000 3.757 3.534 4.038 . 0 0 "[ . 1 . 2 ]" 1 170 1 3 LYS H 1 32 GLU QB 6.000 . 6.000 5.092 4.756 5.412 . 0 0 "[ . 1 . 2 ]" 1 171 1 3 LYS H 1 32 GLU QG 6.000 . 6.000 5.056 4.711 5.438 . 0 0 "[ . 1 . 2 ]" 1 172 1 3 LYS H 1 33 VAL HA 4.500 . 5.000 3.396 2.271 3.788 . 0 0 "[ . 1 . 2 ]" 1 173 1 3 LYS H 1 33 VAL MG2 4.500 . 5.000 4.729 4.040 5.006 0.006 8 0 "[ . 1 . 2 ]" 1 174 1 3 LYS H 1 34 ILE MG 3.400 . 3.500 3.428 3.119 3.505 0.005 20 0 "[ . 1 . 2 ]" 1 175 1 3 LYS HA 1 34 ILE H 6.000 . 6.000 4.334 3.920 4.740 . 0 0 "[ . 1 . 2 ]" 1 176 1 3 LYS HA 1 34 ILE MD 4.500 . 5.000 4.199 3.749 4.513 . 0 0 "[ . 1 . 2 ]" 1 177 1 3 LYS HA 1 34 ILE MG 2.800 . 2.800 2.374 2.061 2.713 . 0 0 "[ . 1 . 2 ]" 1 178 1 3 LYS H 1 34 ILE H 6.000 . 6.000 3.659 3.037 3.991 . 0 0 "[ . 1 . 2 ]" 1 179 1 3 LYS QB 1 34 ILE MG 3.400 . 3.500 2.784 2.399 3.199 . 0 0 "[ . 1 . 2 ]" 1 180 1 3 LYS HA 1 42 LEU MD1 4.500 . 5.000 4.909 4.651 5.013 0.013 15 0 "[ . 1 . 2 ]" 1 181 1 4 LYS QG 1 5 ASP H 4.500 . 5.000 3.944 3.564 4.320 . 0 0 "[ . 1 . 2 ]" 1 182 1 4 LYS H 1 5 ASP H 3.400 . 3.500 2.737 2.572 2.868 . 0 0 "[ . 1 . 2 ]" 1 183 1 4 LYS H 1 6 VAL H 4.500 . 5.000 4.405 4.209 4.568 . 0 0 "[ . 1 . 2 ]" 1 184 1 4 LYS H 1 7 ILE MD 6.000 . 6.000 4.975 4.355 6.014 0.014 4 0 "[ . 1 . 2 ]" 1 185 1 4 LYS HA 1 7 ILE H 4.500 . 5.000 3.840 3.569 4.165 . 0 0 "[ . 1 . 2 ]" 1 186 1 4 LYS HA 1 8 ASP H 4.500 . 5.000 4.337 4.012 4.726 . 0 0 "[ . 1 . 2 ]" 1 187 1 4 LYS H 1 32 GLU QG 6.000 . 6.000 5.548 5.055 5.995 . 0 0 "[ . 1 . 2 ]" 1 188 1 4 LYS H 1 34 ILE MG 6.000 . 6.000 5.052 4.829 5.267 . 0 0 "[ . 1 . 2 ]" 1 189 1 5 ASP HA 1 6 VAL H 4.500 . 5.000 3.562 3.550 3.570 . 0 0 "[ . 1 . 2 ]" 1 190 1 5 ASP H 1 6 VAL MG2 4.500 . 5.000 3.746 3.486 3.896 . 0 0 "[ . 1 . 2 ]" 1 191 1 5 ASP HB3 1 6 VAL H 4.500 . 5.000 2.822 2.327 3.665 . 0 0 "[ . 1 . 2 ]" 1 192 1 5 ASP HB2 1 6 VAL H 4.500 . 5.000 3.066 2.447 3.754 . 0 0 "[ . 1 . 2 ]" 1 193 1 5 ASP QB 1 6 VAL MG2 4.500 . 5.000 3.038 2.870 3.209 . 0 0 "[ . 1 . 2 ]" 1 194 1 5 ASP H 1 6 VAL H 2.800 . 2.800 2.695 2.457 2.806 0.006 4 0 "[ . 1 . 2 ]" 1 195 1 5 ASP QB 1 6 VAL HA 6.000 . 6.000 3.806 3.710 4.017 . 0 0 "[ . 1 . 2 ]" 1 196 1 5 ASP H 1 7 ILE H 4.500 . 5.000 4.251 4.002 4.492 . 0 0 "[ . 1 . 2 ]" 1 197 1 5 ASP HA 1 8 ASP H 3.400 . 3.500 3.478 3.306 3.510 0.010 19 0 "[ . 1 . 2 ]" 1 198 1 5 ASP H 1 8 ASP H 4.500 . 5.000 4.686 4.528 4.789 . 0 0 "[ . 1 . 2 ]" 1 199 1 5 ASP HA 1 8 ASP HB3 3.400 . 3.500 3.493 3.421 3.513 0.013 20 0 "[ . 1 . 2 ]" 1 200 1 5 ASP HA 1 8 ASP HB2 3.400 . 3.500 2.692 2.379 2.956 . 0 0 "[ . 1 . 2 ]" 1 201 1 5 ASP HA 1 9 HIS H 4.500 . 5.000 4.368 4.030 4.577 . 0 0 "[ . 1 . 2 ]" 1 202 1 5 ASP HB3 1 50 LEU MD2 4.500 . 5.000 2.654 1.970 3.585 . 0 0 "[ . 1 . 2 ]" 1 203 1 6 VAL HB 1 7 ILE H 3.400 . 3.500 2.376 2.198 2.649 . 0 0 "[ . 1 . 2 ]" 1 204 1 6 VAL MG2 1 7 ILE H 4.500 . 5.000 3.449 3.392 3.525 . 0 0 "[ . 1 . 2 ]" 1 205 1 6 VAL H 1 7 ILE HA 6.000 . 6.000 5.407 5.334 5.467 . 0 0 "[ . 1 . 2 ]" 1 206 1 6 VAL HA 1 7 ILE H 4.500 . 5.000 3.558 3.531 3.574 . 0 0 "[ . 1 . 2 ]" 1 207 1 6 VAL H 1 7 ILE HB 4.500 . 5.000 4.969 4.903 5.007 0.007 10 0 "[ . 1 . 2 ]" 1 208 1 6 VAL MG2 1 7 ILE HA 6.000 . 6.000 5.265 5.244 5.287 . 0 0 "[ . 1 . 2 ]" 1 209 1 6 VAL H 1 7 ILE H 3.400 . 3.500 2.844 2.740 2.933 . 0 0 "[ . 1 . 2 ]" 1 210 1 6 VAL HB 1 7 ILE HA 6.000 . 6.000 3.973 3.931 4.030 . 0 0 "[ . 1 . 2 ]" 1 211 1 6 VAL MG1 1 7 ILE HA 4.500 . 5.000 3.847 3.736 3.960 . 0 0 "[ . 1 . 2 ]" 1 212 1 6 VAL HB 1 8 ASP H 4.500 . 5.000 4.721 4.531 4.975 . 0 0 "[ . 1 . 2 ]" 1 213 1 6 VAL HA 1 8 ASP H 4.500 . 5.000 4.181 4.031 4.432 . 0 0 "[ . 1 . 2 ]" 1 214 1 6 VAL H 1 8 ASP H 4.500 . 5.000 4.017 3.894 4.145 . 0 0 "[ . 1 . 2 ]" 1 215 1 6 VAL HA 1 9 HIS H 3.400 . 3.500 3.379 3.266 3.501 0.001 7 0 "[ . 1 . 2 ]" 1 216 1 6 VAL HB 1 9 HIS H 6.000 . 6.000 5.199 5.133 5.320 . 0 0 "[ . 1 . 2 ]" 1 217 1 6 VAL HA 1 9 HIS HB3 4.500 . 5.000 2.682 2.451 2.863 . 0 0 "[ . 1 . 2 ]" 1 218 1 6 VAL HA 1 9 HIS HB2 4.500 . 5.000 3.814 3.578 4.159 . 0 0 "[ . 1 . 2 ]" 1 219 1 6 VAL HA 1 10 PHE QD 3.400 . 3.500 3.334 3.064 3.508 0.008 7 0 "[ . 1 . 2 ]" 1 220 1 6 VAL HB 1 10 PHE QD 6.000 . 6.000 4.457 3.759 5.209 . 0 0 "[ . 1 . 2 ]" 1 221 1 6 VAL MG1 1 10 PHE HB2 4.500 . 5.000 3.681 3.424 4.062 . 0 0 "[ . 1 . 2 ]" 1 222 1 6 VAL MG1 1 13 GLN HA 6.000 . 6.000 5.668 5.255 6.004 0.004 7 0 "[ . 1 . 2 ]" 1 223 1 6 VAL MG1 1 27 VAL MG1 6.000 . 6.000 4.105 3.876 4.300 . 0 0 "[ . 1 . 2 ]" 1 224 1 6 VAL H 1 34 ILE MG 4.500 . 5.000 4.491 4.133 5.004 0.004 15 0 "[ . 1 . 2 ]" 1 225 1 6 VAL HB 1 34 ILE MG 4.500 . 5.000 3.673 3.324 4.210 . 0 0 "[ . 1 . 2 ]" 1 226 1 6 VAL MG1 1 34 ILE MG 4.500 . 5.000 3.367 2.986 3.862 . 0 0 "[ . 1 . 2 ]" 1 227 1 6 VAL MG2 1 34 ILE MG 3.400 . 3.500 2.277 1.862 2.771 . 0 0 "[ . 1 . 2 ]" 1 228 1 6 VAL MG1 1 34 ILE MD 3.400 . 3.500 3.373 3.089 3.514 0.014 7 0 "[ . 1 . 2 ]" 1 229 1 6 VAL MG2 1 34 ILE MD 2.800 . 2.800 2.098 1.899 2.394 . 0 0 "[ . 1 . 2 ]" 1 230 1 6 VAL MG1 1 42 LEU H 6.000 . 6.000 5.870 5.524 6.012 0.012 3 0 "[ . 1 . 2 ]" 1 231 1 6 VAL HA 1 50 LEU MD1 2.800 . 2.800 2.704 2.298 2.815 0.015 20 0 "[ . 1 . 2 ]" 1 232 1 7 ILE HA 1 8 ASP H 4.500 . 5.000 3.493 3.464 3.524 . 0 0 "[ . 1 . 2 ]" 1 233 1 7 ILE HB 1 8 ASP H 3.400 . 3.500 2.892 2.711 3.074 . 0 0 "[ . 1 . 2 ]" 1 234 1 7 ILE MG 1 8 ASP H 3.400 . 3.500 3.528 3.519 3.538 0.038 17 0 "[ . 1 . 2 ]" 1 235 1 7 ILE H 1 8 ASP QB 6.000 . 6.000 4.355 4.251 4.424 . 0 0 "[ . 1 . 2 ]" 1 236 1 7 ILE QG 1 8 ASP H 6.000 . 6.000 4.171 4.022 4.641 . 0 0 "[ . 1 . 2 ]" 1 237 1 7 ILE H 1 8 ASP H 3.400 . 3.500 2.652 2.529 2.720 . 0 0 "[ . 1 . 2 ]" 1 238 1 7 ILE MG 1 8 ASP HA 3.400 . 3.500 3.414 3.353 3.476 . 0 0 "[ . 1 . 2 ]" 1 239 1 7 ILE HA 1 8 ASP HA 6.000 . 6.000 4.720 4.711 4.727 . 0 0 "[ . 1 . 2 ]" 1 240 1 7 ILE HA 1 9 HIS H 4.500 . 5.000 4.077 4.024 4.167 . 0 0 "[ . 1 . 2 ]" 1 241 1 7 ILE H 1 9 HIS H 4.500 . 5.000 4.011 3.829 4.124 . 0 0 "[ . 1 . 2 ]" 1 242 1 7 ILE HB 1 9 HIS H 6.000 . 6.000 4.990 4.816 5.131 . 0 0 "[ . 1 . 2 ]" 1 243 1 7 ILE HA 1 10 PHE H 4.500 . 5.000 3.343 3.185 3.428 . 0 0 "[ . 1 . 2 ]" 1 244 1 7 ILE HA 1 10 PHE QD 4.500 . 5.000 4.068 3.846 4.424 . 0 0 "[ . 1 . 2 ]" 1 245 1 7 ILE HA 1 10 PHE QE 6.000 . 6.000 6.008 5.989 6.021 0.021 21 0 "[ . 1 . 2 ]" 1 246 1 7 ILE H 1 10 PHE QD 6.000 . 6.000 4.914 4.485 5.360 . 0 0 "[ . 1 . 2 ]" 1 247 1 7 ILE HA 1 10 PHE HB2 4.500 . 5.000 2.798 2.544 2.907 . 0 0 "[ . 1 . 2 ]" 1 248 1 7 ILE HA 1 10 PHE HB3 4.500 . 5.000 4.317 4.116 4.505 . 0 0 "[ . 1 . 2 ]" 1 249 1 7 ILE HA 1 10 PHE HA 6.000 . 6.000 5.495 5.233 5.625 . 0 0 "[ . 1 . 2 ]" 1 250 1 7 ILE HA 1 11 GLY H 4.500 . 5.000 3.311 2.819 3.549 . 0 0 "[ . 1 . 2 ]" 1 251 1 7 ILE MG 1 11 GLY H 4.500 . 5.000 3.565 3.236 3.726 . 0 0 "[ . 1 . 2 ]" 1 252 1 7 ILE MG 1 12 THR H 4.500 . 5.000 4.141 3.703 4.548 . 0 0 "[ . 1 . 2 ]" 1 253 1 7 ILE HA 1 12 THR H 6.000 . 6.000 4.515 3.998 5.042 . 0 0 "[ . 1 . 2 ]" 1 254 1 7 ILE MD 1 13 GLN HE21 6.000 . 6.000 4.640 2.904 5.891 . 0 0 "[ . 1 . 2 ]" 1 255 1 7 ILE MD 1 13 GLN HE22 6.000 . 6.000 4.952 2.996 5.964 . 0 0 "[ . 1 . 2 ]" 1 256 1 7 ILE MD 1 13 GLN QG 4.500 . 5.000 3.643 2.102 5.009 0.009 3 0 "[ . 1 . 2 ]" 1 257 1 7 ILE HA 1 13 GLN HA 4.500 . 5.000 4.544 4.228 5.005 0.005 15 0 "[ . 1 . 2 ]" 1 258 1 7 ILE HA 1 16 VAL MG2 3.400 . 3.500 3.090 2.686 3.374 . 0 0 "[ . 1 . 2 ]" 1 259 1 7 ILE MD 1 27 VAL MG1 3.400 . 3.500 3.094 2.266 3.509 0.009 19 0 "[ . 1 . 2 ]" 1 260 1 8 ASP H 1 9 HIS HA 4.500 . 5.000 5.052 5.042 5.062 0.062 21 0 "[ . 1 . 2 ]" 1 261 1 8 ASP H 1 9 HIS HB2 6.000 . 6.000 4.940 4.873 5.045 . 0 0 "[ . 1 . 2 ]" 1 262 1 8 ASP H 1 9 HIS HB3 6.000 . 6.000 4.523 4.453 4.573 . 0 0 "[ . 1 . 2 ]" 1 263 1 8 ASP HB3 1 9 HIS H 3.400 . 3.500 3.258 3.100 3.450 . 0 0 "[ . 1 . 2 ]" 1 264 1 8 ASP HB2 1 9 HIS H 3.400 . 3.500 3.451 3.263 3.511 0.011 9 0 "[ . 1 . 2 ]" 1 265 1 8 ASP H 1 9 HIS H 3.400 . 3.500 2.402 2.379 2.424 . 0 0 "[ . 1 . 2 ]" 1 266 1 8 ASP HA 1 9 HIS QB 6.000 . 6.000 5.151 5.142 5.163 . 0 0 "[ . 1 . 2 ]" 1 267 1 8 ASP H 1 10 PHE H 4.500 . 5.000 3.882 3.772 3.952 . 0 0 "[ . 1 . 2 ]" 1 268 1 8 ASP HA 1 11 GLY H 4.500 . 5.000 3.659 3.439 3.974 . 0 0 "[ . 1 . 2 ]" 1 269 1 8 ASP HA 1 11 GLY QA 6.000 . 6.000 3.711 3.517 3.959 . 0 0 "[ . 1 . 2 ]" 1 270 1 9 HIS HD2 1 10 PHE H 4.500 . 5.000 3.810 3.553 4.944 . 0 0 "[ . 1 . 2 ]" 1 271 1 9 HIS HD2 1 10 PHE QD 3.400 . 3.500 2.905 2.162 3.344 . 0 0 "[ . 1 . 2 ]" 1 272 1 9 HIS QB 1 10 PHE QD 4.500 . 5.000 2.846 2.332 3.204 . 0 0 "[ . 1 . 2 ]" 1 273 1 9 HIS HD2 1 10 PHE QE 3.400 . 3.500 3.216 2.189 3.505 0.005 18 0 "[ . 1 . 2 ]" 1 274 1 9 HIS HD2 1 10 PHE HZ 4.500 . 5.000 4.377 4.099 4.932 . 0 0 "[ . 1 . 2 ]" 1 275 1 9 HIS QB 1 10 PHE HA 6.000 . 6.000 4.407 4.362 4.464 . 0 0 "[ . 1 . 2 ]" 1 276 1 9 HIS H 1 10 PHE H 3.400 . 3.500 2.308 2.236 2.335 . 0 0 "[ . 1 . 2 ]" 1 277 1 9 HIS HA 1 10 PHE QD 6.000 . 6.000 4.937 4.208 5.403 . 0 0 "[ . 1 . 2 ]" 1 278 1 9 HIS H 1 10 PHE HA 4.500 . 5.000 5.004 4.934 5.025 0.025 9 0 "[ . 1 . 2 ]" 1 279 1 9 HIS HD2 1 10 PHE HA 6.000 . 6.000 3.207 2.727 5.169 . 0 0 "[ . 1 . 2 ]" 1 280 1 9 HIS HA 1 11 GLY H 4.500 . 5.000 4.723 4.417 5.003 0.003 6 0 "[ . 1 . 2 ]" 1 281 1 9 HIS H 1 11 GLY H 4.500 . 5.000 3.809 3.619 4.076 . 0 0 "[ . 1 . 2 ]" 1 282 1 9 HIS HE1 1 46 THR HA 4.500 . 5.000 3.810 2.948 4.448 . 0 0 "[ . 1 . 2 ]" 1 283 1 9 HIS HE1 1 47 ALA MB 4.500 . 5.000 4.717 3.706 5.007 0.007 15 0 "[ . 1 . 2 ]" 1 284 1 9 HIS HD2 1 46 THR MG 3.400 . 3.500 2.621 1.829 2.967 . 0 0 "[ . 1 . 2 ]" 1 285 1 10 PHE HB2 1 11 GLY H 4.500 . 5.000 2.788 2.529 3.024 . 0 0 "[ . 1 . 2 ]" 1 286 1 10 PHE HB3 1 11 GLY H 4.500 . 5.000 3.503 3.243 3.742 . 0 0 "[ . 1 . 2 ]" 1 287 1 10 PHE HA 1 11 GLY H 4.500 . 5.000 3.523 3.480 3.561 . 0 0 "[ . 1 . 2 ]" 1 288 1 10 PHE H 1 11 GLY QA 4.500 . 5.000 4.166 4.117 4.210 . 0 0 "[ . 1 . 2 ]" 1 289 1 10 PHE QD 1 11 GLY H 4.500 . 5.000 4.366 4.173 4.508 . 0 0 "[ . 1 . 2 ]" 1 290 1 10 PHE H 1 11 GLY H 2.800 . 2.800 2.271 2.173 2.388 . 0 0 "[ . 1 . 2 ]" 1 291 1 10 PHE HA 1 11 GLY QA 6.000 . 6.000 4.263 4.246 4.285 . 0 0 "[ . 1 . 2 ]" 1 292 1 10 PHE HB3 1 12 THR H 4.500 . 5.000 2.849 2.513 3.072 . 0 0 "[ . 1 . 2 ]" 1 293 1 10 PHE HB2 1 12 THR H 4.500 . 5.000 3.452 3.032 3.895 . 0 0 "[ . 1 . 2 ]" 1 294 1 10 PHE QD 1 12 THR H 4.500 . 5.000 4.659 4.425 4.867 . 0 0 "[ . 1 . 2 ]" 1 295 1 10 PHE HB3 1 15 ALA H 6.000 . 6.000 4.442 4.094 4.890 . 0 0 "[ . 1 . 2 ]" 1 296 1 10 PHE HA 1 15 ALA MB 4.500 . 5.000 3.669 2.949 4.203 . 0 0 "[ . 1 . 2 ]" 1 297 1 10 PHE HB2 1 15 ALA MB 3.400 . 3.500 3.474 3.351 3.512 0.012 17 0 "[ . 1 . 2 ]" 1 298 1 10 PHE HB3 1 16 VAL H 4.500 . 5.000 3.373 2.875 4.001 . 0 0 "[ . 1 . 2 ]" 1 299 1 10 PHE HB2 1 16 VAL H 4.500 . 5.000 4.134 3.799 4.535 . 0 0 "[ . 1 . 2 ]" 1 300 1 10 PHE HZ 1 16 VAL HA 6.000 . 6.000 3.717 3.272 4.143 . 0 0 "[ . 1 . 2 ]" 1 301 1 10 PHE HZ 1 16 VAL MG1 6.000 . 6.000 3.211 2.808 3.492 . 0 0 "[ . 1 . 2 ]" 1 302 1 10 PHE HB3 1 16 VAL HA 4.500 . 5.000 4.223 3.875 4.549 . 0 0 "[ . 1 . 2 ]" 1 303 1 10 PHE QD 1 16 VAL HA 3.400 . 3.500 2.865 2.343 3.378 . 0 0 "[ . 1 . 2 ]" 1 304 1 10 PHE HA 1 16 VAL MG2 4.500 . 5.000 4.595 4.263 5.003 0.003 5 0 "[ . 1 . 2 ]" 1 305 1 10 PHE HA 1 16 VAL MG1 6.000 . 6.000 5.461 4.993 5.840 . 0 0 "[ . 1 . 2 ]" 1 306 1 10 PHE HB2 1 16 VAL MG2 3.400 . 3.500 2.430 2.167 2.813 . 0 0 "[ . 1 . 2 ]" 1 307 1 10 PHE QD 1 16 VAL H 3.400 . 3.500 3.350 2.965 3.525 0.025 18 0 "[ . 1 . 2 ]" 1 308 1 10 PHE HZ 1 19 ALA HA 6.000 . 6.000 5.556 5.083 6.001 0.001 6 0 "[ . 1 . 2 ]" 1 309 1 10 PHE HZ 1 19 ALA MB 3.400 . 3.500 2.739 2.294 3.129 . 0 0 "[ . 1 . 2 ]" 1 310 1 10 PHE HZ 1 20 LEU MD1 4.500 . 5.000 4.820 4.281 5.004 0.004 18 0 "[ . 1 . 2 ]" 1 311 1 10 PHE HZ 1 42 LEU HA 4.500 . 5.000 3.796 3.437 4.262 . 0 0 "[ . 1 . 2 ]" 1 312 1 10 PHE HZ 1 45 VAL HB 4.500 . 5.000 3.499 2.786 4.505 . 0 0 "[ . 1 . 2 ]" 1 313 1 10 PHE HZ 1 45 VAL HA 6.000 . 6.000 5.647 5.195 5.911 . 0 0 "[ . 1 . 2 ]" 1 314 1 10 PHE QE 1 46 THR HA 6.000 . 6.000 4.821 4.173 5.179 . 0 0 "[ . 1 . 2 ]" 1 315 1 10 PHE HZ 1 46 THR MG 2.800 . 2.800 2.758 2.496 2.814 0.014 14 0 "[ . 1 . 2 ]" 1 316 1 10 PHE HZ 1 46 THR HA 4.500 . 5.000 4.831 4.686 5.006 0.006 21 0 "[ . 1 . 2 ]" 1 317 1 11 GLY HA3 1 12 THR H 4.500 . 5.000 2.830 2.661 2.981 . 0 0 "[ . 1 . 2 ]" 1 318 1 11 GLY HA2 1 12 THR H 4.500 . 5.000 3.525 3.480 3.561 . 0 0 "[ . 1 . 2 ]" 1 319 1 11 GLY QA 1 12 THR MG 4.500 . 5.000 3.512 3.116 3.914 . 0 0 "[ . 1 . 2 ]" 1 320 1 11 GLY H 1 12 THR H 3.400 . 3.400 3.001 2.492 3.402 0.002 19 0 "[ . 1 . 2 ]" 1 321 1 11 GLY H 1 15 ALA MB 4.500 . 5.000 4.632 4.292 4.813 . 0 0 "[ . 1 . 2 ]" 1 322 1 11 GLY H 1 16 VAL MG2 6.000 . 6.000 4.569 4.368 4.807 . 0 0 "[ . 1 . 2 ]" 1 323 1 12 THR HA 1 13 GLN H 2.800 . 2.800 2.381 2.187 2.625 . 0 0 "[ . 1 . 2 ]" 1 324 1 12 THR HB 1 13 GLN H 3.400 . 3.500 2.590 2.027 3.170 . 0 0 "[ . 1 . 2 ]" 1 325 1 12 THR MG 1 13 GLN H 4.500 . 5.000 3.473 3.030 4.044 . 0 0 "[ . 1 . 2 ]" 1 326 1 12 THR H 1 13 GLN H 4.500 . 5.000 4.382 4.263 4.441 . 0 0 "[ . 1 . 2 ]" 1 327 1 12 THR HA 1 14 ARG H 4.500 . 5.000 4.567 4.279 4.933 . 0 0 "[ . 1 . 2 ]" 1 328 1 12 THR HB 1 14 ARG H 3.400 . 3.500 2.996 2.635 3.298 . 0 0 "[ . 1 . 2 ]" 1 329 1 12 THR HB 1 14 ARG QB 6.000 . 6.000 3.540 3.058 4.149 . 0 0 "[ . 1 . 2 ]" 1 330 1 13 GLN HA 1 14 ARG H 4.500 . 5.000 3.559 3.538 3.568 . 0 0 "[ . 1 . 2 ]" 1 331 1 13 GLN QG 1 14 ARG H 6.000 . 6.000 3.218 1.900 4.310 . 0 0 "[ . 1 . 2 ]" 1 332 1 13 GLN QB 1 14 ARG H 4.500 . 5.000 2.692 2.217 3.342 . 0 0 "[ . 1 . 2 ]" 1 333 1 13 GLN H 1 14 ARG H 3.400 . 3.500 2.702 2.416 2.963 . 0 0 "[ . 1 . 2 ]" 1 334 1 13 GLN HA 1 15 ALA H 4.500 . 5.000 4.055 3.940 4.249 . 0 0 "[ . 1 . 2 ]" 1 335 1 13 GLN HA 1 16 VAL H 3.400 . 3.500 3.458 3.367 3.510 0.010 5 0 "[ . 1 . 2 ]" 1 336 1 13 GLN HA 1 16 VAL MG1 4.500 . 5.000 4.661 4.480 4.811 . 0 0 "[ . 1 . 2 ]" 1 337 1 13 GLN HA 1 16 VAL MG2 3.400 . 3.500 2.013 1.942 2.180 . 0 0 "[ . 1 . 2 ]" 1 338 1 13 GLN HA 1 16 VAL HA 6.000 . 6.000 5.680 5.543 5.807 . 0 0 "[ . 1 . 2 ]" 1 339 1 13 GLN HA 1 17 ALA H 4.500 . 5.000 4.514 4.181 4.972 . 0 0 "[ . 1 . 2 ]" 1 340 1 13 GLN H 1 27 VAL MG1 6.000 . 6.000 4.654 4.168 5.501 . 0 0 "[ . 1 . 2 ]" 1 341 1 13 GLN HE21 1 27 VAL MG1 4.500 . 5.000 3.739 2.424 4.824 . 0 0 "[ . 1 . 2 ]" 1 342 1 13 GLN HE22 1 27 VAL MG1 4.500 . 5.000 4.454 2.175 5.002 0.002 6 0 "[ . 1 . 2 ]" 1 343 1 13 GLN HA 1 27 VAL MG1 3.400 . 3.500 2.331 1.960 3.081 . 0 0 "[ . 1 . 2 ]" 1 344 1 13 GLN HA 1 27 VAL MG2 4.500 . 5.000 3.822 3.483 4.270 . 0 0 "[ . 1 . 2 ]" 1 345 1 13 GLN HA 1 27 VAL HB 6.000 . 6.000 4.044 3.639 4.510 . 0 0 "[ . 1 . 2 ]" 1 346 1 13 GLN QG 1 27 VAL MG1 4.500 . 5.000 3.294 1.931 4.128 . 0 0 "[ . 1 . 2 ]" 1 347 1 13 GLN HB3 1 27 VAL MG1 4.500 . 5.000 2.811 2.242 4.045 . 0 0 "[ . 1 . 2 ]" 1 348 1 13 GLN QE 1 27 VAL MG2 6.000 . 6.000 4.751 3.612 5.502 . 0 0 "[ . 1 . 2 ]" 1 349 1 13 GLN HE22 1 28 SER HA 4.500 . 5.000 3.227 2.001 4.448 . 0 0 "[ . 1 . 2 ]" 1 350 1 14 ARG H 1 15 ALA HA 6.000 . 6.000 5.380 5.267 5.493 . 0 0 "[ . 1 . 2 ]" 1 351 1 14 ARG H 1 16 VAL H 6.000 . 6.000 4.549 4.258 4.730 . 0 0 "[ . 1 . 2 ]" 1 352 1 14 ARG HA 1 16 VAL H 6.000 . 6.000 4.541 4.171 4.723 . 0 0 "[ . 1 . 2 ]" 1 353 1 14 ARG H 1 17 ALA H 6.000 . 6.000 4.966 4.718 5.108 . 0 0 "[ . 1 . 2 ]" 1 354 1 14 ARG H 1 24 ASP HA 4.500 . 5.000 4.975 4.745 5.007 0.007 13 0 "[ . 1 . 2 ]" 1 355 1 14 ARG HA 1 27 VAL MG1 6.000 . 6.000 5.111 4.852 5.657 . 0 0 "[ . 1 . 2 ]" 1 356 1 15 ALA HA 1 16 VAL H 4.500 . 5.000 3.552 3.510 3.566 . 0 0 "[ . 1 . 2 ]" 1 357 1 15 ALA H 1 16 VAL H 2.800 . 2.800 2.739 2.596 2.801 0.001 4 0 "[ . 1 . 2 ]" 1 358 1 16 VAL H 1 17 ALA HA 6.000 . 6.000 5.294 5.031 5.391 . 0 0 "[ . 1 . 2 ]" 1 359 1 16 VAL H 1 17 ALA H 2.800 . 2.800 2.698 2.374 2.810 0.010 9 0 "[ . 1 . 2 ]" 1 360 1 16 VAL HA 1 18 LYS H 4.500 . 5.000 4.114 3.901 4.340 . 0 0 "[ . 1 . 2 ]" 1 361 1 16 VAL HB 1 18 LYS H 4.500 . 5.000 4.928 4.757 5.014 0.014 5 0 "[ . 1 . 2 ]" 1 362 1 16 VAL MG2 1 18 LYS H 6.000 . 6.000 4.955 4.786 5.082 . 0 0 "[ . 1 . 2 ]" 1 363 1 16 VAL H 1 18 LYS H 4.500 . 5.000 4.082 3.852 4.205 . 0 0 "[ . 1 . 2 ]" 1 364 1 16 VAL MG1 1 27 VAL MG1 3.400 . 3.500 3.072 2.704 3.306 . 0 0 "[ . 1 . 2 ]" 1 365 1 16 VAL H 1 27 VAL MG1 4.500 . 5.000 3.998 3.734 4.236 . 0 0 "[ . 1 . 2 ]" 1 366 1 16 VAL H 1 27 VAL MG2 6.000 . 6.000 4.026 3.687 4.359 . 0 0 "[ . 1 . 2 ]" 1 367 1 16 VAL HA 1 27 VAL MG1 4.500 . 5.000 4.910 4.678 5.007 0.007 18 0 "[ . 1 . 2 ]" 1 368 1 16 VAL MG2 1 27 VAL MG1 3.400 . 3.500 2.233 1.964 2.443 . 0 0 "[ . 1 . 2 ]" 1 369 1 17 ALA HA 1 18 LYS H 4.500 . 5.000 3.493 3.467 3.533 . 0 0 "[ . 1 . 2 ]" 1 370 1 17 ALA H 1 18 LYS H 3.400 . 3.500 2.620 2.434 2.760 . 0 0 "[ . 1 . 2 ]" 1 371 1 17 ALA HA 1 20 LEU MD1 4.500 . 5.000 3.737 3.037 4.433 . 0 0 "[ . 1 . 2 ]" 1 372 1 17 ALA HA 1 20 LEU H 4.500 . 5.000 3.745 3.301 4.052 . 0 0 "[ . 1 . 2 ]" 1 373 1 17 ALA HA 1 21 GLY H 4.500 . 5.000 3.606 3.312 3.937 . 0 0 "[ . 1 . 2 ]" 1 374 1 17 ALA HA 1 22 ILE H 3.400 . 3.500 2.840 2.605 3.216 . 0 0 "[ . 1 . 2 ]" 1 375 1 17 ALA HA 1 22 ILE MD 3.400 . 3.500 3.083 2.918 3.295 . 0 0 "[ . 1 . 2 ]" 1 376 1 17 ALA HA 1 22 ILE HB 4.500 . 5.000 4.462 4.320 4.742 . 0 0 "[ . 1 . 2 ]" 1 377 1 17 ALA HA 1 22 ILE HG13 4.500 . 5.000 2.096 1.987 2.451 . 0 0 "[ . 1 . 2 ]" 1 378 1 17 ALA HA 1 22 ILE MG 4.500 . 5.000 4.288 4.127 4.592 . 0 0 "[ . 1 . 2 ]" 1 379 1 17 ALA HA 1 23 SER H 6.000 . 6.000 4.991 3.374 5.402 . 0 0 "[ . 1 . 2 ]" 1 380 1 17 ALA MB 1 24 ASP H 4.500 . 5.000 3.320 2.963 3.629 . 0 0 "[ . 1 . 2 ]" 1 381 1 17 ALA H 1 24 ASP HA 4.500 . 5.000 4.506 3.971 4.937 . 0 0 "[ . 1 . 2 ]" 1 382 1 17 ALA HA 1 26 ALA MB 6.000 . 6.000 4.871 4.461 5.302 . 0 0 "[ . 1 . 2 ]" 1 383 1 17 ALA MB 1 27 VAL MG1 4.500 . 5.000 4.088 3.910 4.322 . 0 0 "[ . 1 . 2 ]" 1 384 1 17 ALA H 1 27 VAL MG1 4.500 . 5.000 3.912 3.680 4.235 . 0 0 "[ . 1 . 2 ]" 1 385 1 17 ALA H 1 27 VAL MG2 3.400 . 3.500 2.567 2.220 3.005 . 0 0 "[ . 1 . 2 ]" 1 386 1 17 ALA HA 1 27 VAL MG1 4.500 . 5.000 4.921 4.793 5.004 0.004 19 0 "[ . 1 . 2 ]" 1 387 1 17 ALA HA 1 27 VAL MG2 3.400 . 3.500 2.846 2.617 3.020 . 0 0 "[ . 1 . 2 ]" 1 388 1 17 ALA MB 1 27 VAL MG2 2.800 . 2.800 2.219 1.891 2.512 . 0 0 "[ . 1 . 2 ]" 1 389 1 18 LYS QG 1 19 ALA H 4.500 . 5.000 4.228 2.135 4.841 . 0 0 "[ . 1 . 2 ]" 1 390 1 18 LYS H 1 19 ALA H 2.800 . 2.800 2.519 2.304 2.800 0.000 17 0 "[ . 1 . 2 ]" 1 391 1 18 LYS QB 1 20 LEU H 6.000 . 6.000 5.077 4.530 5.819 . 0 0 "[ . 1 . 2 ]" 1 392 1 18 LYS H 1 20 LEU H 4.500 . 5.000 4.284 3.896 4.629 . 0 0 "[ . 1 . 2 ]" 1 393 1 18 LYS HA 1 20 LEU H 4.500 . 5.000 4.680 4.398 4.927 . 0 0 "[ . 1 . 2 ]" 1 394 1 18 LYS H 1 27 VAL MG2 6.000 . 6.000 4.676 4.397 5.033 . 0 0 "[ . 1 . 2 ]" 1 395 1 19 ALA MB 1 20 LEU H 3.400 . 3.500 2.534 2.328 2.754 . 0 0 "[ . 1 . 2 ]" 1 396 1 19 ALA HA 1 21 GLY H 4.500 . 5.000 4.524 4.303 4.689 . 0 0 "[ . 1 . 2 ]" 1 397 1 20 LEU MD1 1 21 GLY H 6.000 . 6.000 4.455 3.334 4.992 . 0 0 "[ . 1 . 2 ]" 1 398 1 20 LEU HA 1 21 GLY H 3.400 . 3.500 3.494 3.461 3.507 0.007 4 0 "[ . 1 . 2 ]" 1 399 1 20 LEU H 1 21 GLY H 2.800 . 2.800 2.364 2.150 2.414 . 0 0 "[ . 1 . 2 ]" 1 400 1 20 LEU H 1 22 ILE MD 4.500 . 5.000 4.772 4.528 5.006 0.006 9 0 "[ . 1 . 2 ]" 1 401 1 20 LEU H 1 22 ILE H 4.500 . 5.000 3.899 3.567 4.348 . 0 0 "[ . 1 . 2 ]" 1 402 1 20 LEU H 1 22 ILE MG 6.000 . 6.000 5.081 4.812 5.564 . 0 0 "[ . 1 . 2 ]" 1 403 1 20 LEU MD1 1 22 ILE MG 3.400 . 3.500 3.393 3.215 3.511 0.011 4 0 "[ . 1 . 2 ]" 1 404 1 20 LEU MD1 1 34 ILE MG 4.500 . 5.000 4.490 4.311 5.001 0.001 14 0 "[ . 1 . 2 ]" 1 405 1 20 LEU MD1 1 27 VAL MG1 4.500 . 5.000 4.410 3.901 4.756 . 0 0 "[ . 1 . 2 ]" 1 406 1 20 LEU MD1 1 30 TRP HE1 4.500 . 5.000 4.552 4.263 4.927 . 0 0 "[ . 1 . 2 ]" 1 407 1 20 LEU MD1 1 30 TRP HZ2 2.800 . 2.800 2.287 1.993 2.544 . 0 0 "[ . 1 . 2 ]" 1 408 1 20 LEU MD1 1 38 ASP HA 4.500 . 5.000 3.145 2.333 3.881 . 0 0 "[ . 1 . 2 ]" 1 409 1 20 LEU MD1 1 38 ASP HB3 4.500 . 5.000 2.791 2.004 3.709 . 0 0 "[ . 1 . 2 ]" 1 410 1 20 LEU MD1 1 38 ASP HB2 4.500 . 5.000 4.140 3.438 4.824 . 0 0 "[ . 1 . 2 ]" 1 411 1 20 LEU MD1 1 42 LEU H 4.500 . 5.000 4.432 3.650 4.847 . 0 0 "[ . 1 . 2 ]" 1 412 1 20 LEU H 1 42 LEU MD2 4.500 . 5.000 4.733 4.062 5.011 0.011 15 0 "[ . 1 . 2 ]" 1 413 1 20 LEU MD1 1 42 LEU HA 4.500 . 5.000 4.313 3.722 5.008 0.008 15 0 "[ . 1 . 2 ]" 1 414 1 21 GLY H 1 22 ILE MG 4.500 . 5.000 4.102 3.894 4.583 . 0 0 "[ . 1 . 2 ]" 1 415 1 21 GLY H 1 22 ILE H 2.800 . 2.800 2.190 1.995 2.508 . 0 0 "[ . 1 . 2 ]" 1 416 1 22 ILE HB 1 23 SER H 2.800 . 2.800 1.989 1.943 2.050 . 0 0 "[ . 1 . 2 ]" 1 417 1 22 ILE MG 1 23 SER H 3.400 . 3.500 3.500 3.442 3.558 0.058 4 0 "[ . 1 . 2 ]" 1 418 1 22 ILE MD 1 23 SER H 4.500 . 5.000 3.775 2.861 3.931 . 0 0 "[ . 1 . 2 ]" 1 419 1 22 ILE HA 1 23 SER H 3.400 . 3.500 2.641 2.558 3.487 . 0 0 "[ . 1 . 2 ]" 1 420 1 22 ILE HB 1 23 SER HA 6.000 . 6.000 4.538 4.417 4.567 . 0 0 "[ . 1 . 2 ]" 1 421 1 22 ILE H 1 23 SER H 6.000 . 6.000 4.391 3.159 4.539 . 0 0 "[ . 1 . 2 ]" 1 422 1 22 ILE QG 1 25 ALA H 6.000 . 6.000 5.933 5.827 6.019 0.019 4 0 "[ . 1 . 2 ]" 1 423 1 22 ILE MD 1 26 ALA MB 2.800 . 2.800 1.978 1.799 2.269 0.001 21 0 "[ . 1 . 2 ]" 1 424 1 22 ILE MG 1 26 ALA MB 4.500 . 5.000 3.132 2.809 3.594 . 0 0 "[ . 1 . 2 ]" 1 425 1 22 ILE QG 1 27 VAL H 6.000 . 6.000 4.059 3.662 4.340 . 0 0 "[ . 1 . 2 ]" 1 426 1 22 ILE MD 1 27 VAL H 4.500 . 5.000 3.126 2.711 3.569 . 0 0 "[ . 1 . 2 ]" 1 427 1 22 ILE MG 1 27 VAL MG2 4.500 . 5.000 4.436 4.228 4.682 . 0 0 "[ . 1 . 2 ]" 1 428 1 22 ILE QG 1 27 VAL MG2 4.500 . 5.000 2.590 2.351 2.818 . 0 0 "[ . 1 . 2 ]" 1 429 1 22 ILE MD 1 27 VAL MG1 6.000 . 6.000 3.843 3.648 4.094 . 0 0 "[ . 1 . 2 ]" 1 430 1 22 ILE MG 1 30 TRP HE1 6.000 . 6.000 4.729 4.265 5.099 . 0 0 "[ . 1 . 2 ]" 1 431 1 22 ILE MG 1 30 TRP HZ2 4.500 . 5.000 4.041 3.674 4.332 . 0 0 "[ . 1 . 2 ]" 1 432 1 22 ILE MD 1 30 TRP HE1 3.400 . 3.500 3.238 3.033 3.512 0.012 7 0 "[ . 1 . 2 ]" 1 433 1 23 SER HA 1 24 ASP H 2.800 . 2.800 2.388 2.276 2.554 . 0 0 "[ . 1 . 2 ]" 1 434 1 23 SER QB 1 24 ASP H 3.400 . 3.500 2.619 2.098 3.336 . 0 0 "[ . 1 . 2 ]" 1 435 1 23 SER HA 1 24 ASP QB 4.500 . 5.000 4.494 4.177 4.758 . 0 0 "[ . 1 . 2 ]" 1 436 1 23 SER H 1 24 ASP H 4.500 . 5.000 4.560 4.271 4.609 . 0 0 "[ . 1 . 2 ]" 1 437 1 23 SER HA 1 25 ALA H 4.500 . 5.000 4.176 3.936 4.326 . 0 0 "[ . 1 . 2 ]" 1 438 1 23 SER QB 1 25 ALA H 3.400 . 3.500 2.615 2.198 3.195 . 0 0 "[ . 1 . 2 ]" 1 439 1 23 SER H 1 26 ALA MB 3.400 . 3.500 2.748 2.507 2.974 . 0 0 "[ . 1 . 2 ]" 1 440 1 23 SER QB 1 26 ALA H 4.500 . 5.000 3.035 2.495 3.849 . 0 0 "[ . 1 . 2 ]" 1 441 1 23 SER HA 1 26 ALA MB 4.500 . 5.000 4.605 4.377 4.825 . 0 0 "[ . 1 . 2 ]" 1 442 1 23 SER HB2 1 26 ALA MB 6.000 . 6.000 3.817 2.887 4.813 . 0 0 "[ . 1 . 2 ]" 1 443 1 23 SER H 1 26 ALA H 4.500 . 5.000 3.797 3.529 4.122 . 0 0 "[ . 1 . 2 ]" 1 444 1 24 ASP QB 1 25 ALA H 3.400 . 3.500 3.217 2.777 3.503 0.003 12 0 "[ . 1 . 2 ]" 1 445 1 24 ASP H 1 25 ALA H 3.400 . 3.500 2.656 2.537 2.692 . 0 0 "[ . 1 . 2 ]" 1 446 1 24 ASP H 1 25 ALA MB 4.500 . 5.000 4.279 4.196 4.360 . 0 0 "[ . 1 . 2 ]" 1 447 1 24 ASP H 1 26 ALA H 4.500 . 5.000 4.398 4.184 4.513 . 0 0 "[ . 1 . 2 ]" 1 448 1 24 ASP H 1 26 ALA MB 6.000 . 6.000 5.080 4.912 5.249 . 0 0 "[ . 1 . 2 ]" 1 449 1 24 ASP HA 1 27 VAL MG1 4.500 . 5.000 4.402 4.202 4.857 . 0 0 "[ . 1 . 2 ]" 1 450 1 24 ASP HA 1 27 VAL MG2 3.400 . 3.500 2.766 2.432 3.222 . 0 0 "[ . 1 . 2 ]" 1 451 1 25 ALA H 1 26 ALA MB 4.500 . 5.000 4.284 4.106 4.364 . 0 0 "[ . 1 . 2 ]" 1 452 1 25 ALA H 1 26 ALA H 2.800 . 2.800 2.677 2.473 2.769 . 0 0 "[ . 1 . 2 ]" 1 453 1 25 ALA H 1 27 VAL H 4.500 . 5.000 4.141 3.977 4.308 . 0 0 "[ . 1 . 2 ]" 1 454 1 25 ALA H 1 28 SER H 4.500 . 5.000 4.850 4.645 5.008 0.008 11 0 "[ . 1 . 2 ]" 1 455 1 25 ALA MB 1 29 GLN HE21 6.000 . 6.000 4.097 1.998 5.941 . 0 0 "[ . 1 . 2 ]" 1 456 1 25 ALA MB 1 29 GLN HE22 6.000 . 6.000 3.864 1.970 5.558 . 0 0 "[ . 1 . 2 ]" 1 457 1 25 ALA MB 1 29 GLN H 6.000 . 6.000 4.522 4.329 4.753 . 0 0 "[ . 1 . 2 ]" 1 458 1 26 ALA H 1 27 VAL MG2 4.500 . 5.000 3.993 3.861 4.193 . 0 0 "[ . 1 . 2 ]" 1 459 1 26 ALA MB 1 27 VAL H 3.400 . 3.500 2.666 2.481 2.846 . 0 0 "[ . 1 . 2 ]" 1 460 1 26 ALA H 1 27 VAL H 2.800 . 2.800 2.713 2.663 2.783 . 0 0 "[ . 1 . 2 ]" 1 461 1 26 ALA MB 1 27 VAL MG2 3.400 . 3.500 3.128 2.990 3.323 . 0 0 "[ . 1 . 2 ]" 1 462 1 26 ALA MB 1 27 VAL MG1 6.000 . 6.000 4.919 4.841 4.999 . 0 0 "[ . 1 . 2 ]" 1 463 1 26 ALA HA 1 29 GLN H 4.500 . 5.000 3.556 3.417 3.747 . 0 0 "[ . 1 . 2 ]" 1 464 1 26 ALA HA 1 29 GLN QB 4.500 . 5.000 2.601 2.414 2.839 . 0 0 "[ . 1 . 2 ]" 1 465 1 26 ALA MB 1 29 GLN H 6.000 . 6.000 4.617 4.489 4.794 . 0 0 "[ . 1 . 2 ]" 1 466 1 26 ALA HA 1 29 GLN QE 4.500 . 5.000 4.146 3.118 4.830 . 0 0 "[ . 1 . 2 ]" 1 467 1 26 ALA HA 1 30 TRP HE1 6.000 . 6.000 4.973 4.618 5.571 . 0 0 "[ . 1 . 2 ]" 1 468 1 26 ALA MB 1 30 TRP HE1 4.500 . 5.000 3.466 3.133 3.939 . 0 0 "[ . 1 . 2 ]" 1 469 1 26 ALA MB 1 30 TRP HZ2 4.500 . 5.000 4.283 3.904 4.697 . 0 0 "[ . 1 . 2 ]" 1 470 1 26 ALA MB 1 30 TRP HD1 4.500 . 5.000 4.552 4.163 4.853 . 0 0 "[ . 1 . 2 ]" 1 471 1 26 ALA HA 1 30 TRP H 4.500 . 5.000 4.732 4.603 4.909 . 0 0 "[ . 1 . 2 ]" 1 472 1 27 VAL MG1 1 28 SER H 4.500 . 5.000 3.460 3.288 3.592 . 0 0 "[ . 1 . 2 ]" 1 473 1 27 VAL MG2 1 28 SER H 4.500 . 5.000 3.714 3.593 3.853 . 0 0 "[ . 1 . 2 ]" 1 474 1 27 VAL MG1 1 28 SER HA 3.400 . 3.500 3.507 3.502 3.514 0.014 15 0 "[ . 1 . 2 ]" 1 475 1 27 VAL H 1 28 SER H 2.800 . 2.800 2.637 2.536 2.803 0.003 18 0 "[ . 1 . 2 ]" 1 476 1 27 VAL H 1 28 SER HA 6.000 . 6.000 5.249 5.172 5.373 . 0 0 "[ . 1 . 2 ]" 1 477 1 27 VAL MG2 1 29 GLN H 6.000 . 6.000 5.161 4.987 5.309 . 0 0 "[ . 1 . 2 ]" 1 478 1 27 VAL HA 1 29 GLN H 4.500 . 5.000 4.239 4.054 4.448 . 0 0 "[ . 1 . 2 ]" 1 479 1 27 VAL HB 1 29 GLN H 6.000 . 6.000 4.802 4.573 5.003 . 0 0 "[ . 1 . 2 ]" 1 480 1 27 VAL MG1 1 29 GLN H 6.000 . 6.000 4.915 4.753 5.042 . 0 0 "[ . 1 . 2 ]" 1 481 1 27 VAL H 1 29 GLN H 4.500 . 5.000 3.886 3.709 4.008 . 0 0 "[ . 1 . 2 ]" 1 482 1 27 VAL HA 1 30 TRP HE1 4.500 . 5.000 3.963 3.679 4.128 . 0 0 "[ . 1 . 2 ]" 1 483 1 27 VAL MG1 1 30 TRP HE1 6.000 . 6.000 5.359 5.127 5.529 . 0 0 "[ . 1 . 2 ]" 1 484 1 27 VAL MG2 1 30 TRP HE1 4.500 . 5.000 4.693 4.315 4.837 . 0 0 "[ . 1 . 2 ]" 1 485 1 27 VAL MG1 1 30 TRP H 4.500 . 5.000 4.471 4.346 4.554 . 0 0 "[ . 1 . 2 ]" 1 486 1 27 VAL MG1 1 30 TRP HE3 3.400 . 3.500 2.769 2.555 2.976 . 0 0 "[ . 1 . 2 ]" 1 487 1 27 VAL MG1 1 30 TRP HZ2 4.500 . 5.000 4.502 4.211 4.772 . 0 0 "[ . 1 . 2 ]" 1 488 1 27 VAL MG1 1 30 TRP HD1 6.000 . 6.000 5.631 5.461 5.857 . 0 0 "[ . 1 . 2 ]" 1 489 1 27 VAL MG2 1 30 TRP HD1 6.000 . 6.000 5.749 5.403 5.966 . 0 0 "[ . 1 . 2 ]" 1 490 1 27 VAL MG1 1 34 ILE MG 4.500 . 5.000 4.352 4.116 4.671 . 0 0 "[ . 1 . 2 ]" 1 491 1 28 SER HA 1 29 GLN H 4.500 . 5.000 3.491 3.470 3.522 . 0 0 "[ . 1 . 2 ]" 1 492 1 28 SER H 1 29 GLN H 3.400 . 3.500 2.565 2.492 2.695 . 0 0 "[ . 1 . 2 ]" 1 493 1 29 GLN HA 1 30 TRP H 3.400 . 3.500 3.415 3.362 3.450 . 0 0 "[ . 1 . 2 ]" 1 494 1 29 GLN H 1 30 TRP QB 6.000 . 6.000 4.538 4.428 4.700 . 0 0 "[ . 1 . 2 ]" 1 495 1 29 GLN H 1 30 TRP H 2.800 . 2.800 2.548 2.457 2.680 . 0 0 "[ . 1 . 2 ]" 1 496 1 30 TRP H 1 31 LYS H 6.000 . 6.000 4.592 4.515 4.643 . 0 0 "[ . 1 . 2 ]" 1 497 1 30 TRP HB2 1 31 LYS H 4.500 . 5.000 4.033 3.431 4.371 . 0 0 "[ . 1 . 2 ]" 1 498 1 30 TRP HB3 1 31 LYS H 4.500 . 5.000 2.861 1.989 3.419 . 0 0 "[ . 1 . 2 ]" 1 499 1 30 TRP HD1 1 31 LYS H 4.500 . 5.000 4.006 3.806 4.223 . 0 0 "[ . 1 . 2 ]" 1 500 1 30 TRP HE1 1 34 ILE HA 6.000 . 6.000 4.998 4.590 5.452 . 0 0 "[ . 1 . 2 ]" 1 501 1 30 TRP HE1 1 34 ILE MG 6.000 . 6.000 4.592 4.196 5.137 . 0 0 "[ . 1 . 2 ]" 1 502 1 30 TRP H 1 34 ILE MG 6.000 . 6.000 5.360 4.875 5.952 . 0 0 "[ . 1 . 2 ]" 1 503 1 30 TRP HE3 1 34 ILE MG 2.800 . 2.800 2.562 2.254 2.805 0.005 17 0 "[ . 1 . 2 ]" 1 504 1 30 TRP HZ2 1 34 ILE MG 6.000 . 6.000 4.372 3.918 4.776 . 0 0 "[ . 1 . 2 ]" 1 505 1 30 TRP HD1 1 34 ILE MG 6.000 . 6.000 4.431 3.832 5.126 . 0 0 "[ . 1 . 2 ]" 1 506 1 30 TRP HB3 1 34 ILE MG 4.500 . 5.000 2.650 2.106 3.320 . 0 0 "[ . 1 . 2 ]" 1 507 1 30 TRP HB2 1 34 ILE MG 4.500 . 5.000 3.642 3.245 4.175 . 0 0 "[ . 1 . 2 ]" 1 508 1 30 TRP HB2 1 34 ILE HA 4.500 . 5.000 4.722 4.423 4.992 . 0 0 "[ . 1 . 2 ]" 1 509 1 30 TRP HB3 1 34 ILE HA 4.500 . 5.000 3.121 2.768 3.431 . 0 0 "[ . 1 . 2 ]" 1 510 1 30 TRP HD1 1 34 ILE HA 4.500 . 5.000 4.198 3.713 4.672 . 0 0 "[ . 1 . 2 ]" 1 511 1 30 TRP HE1 1 35 PRO HA 6.000 . 6.000 5.933 5.634 6.012 0.012 7 0 "[ . 1 . 2 ]" 1 512 1 30 TRP QB 1 35 PRO QD 6.000 . 6.000 3.451 2.888 3.858 . 0 0 "[ . 1 . 2 ]" 1 513 1 30 TRP HE1 1 35 PRO HD2 4.500 . 5.000 3.073 2.577 3.474 . 0 0 "[ . 1 . 2 ]" 1 514 1 30 TRP HE1 1 35 PRO HD3 4.500 . 5.000 3.284 2.938 3.685 . 0 0 "[ . 1 . 2 ]" 1 515 1 30 TRP HE1 1 35 PRO HG3 4.500 . 5.000 3.333 2.538 3.597 . 0 0 "[ . 1 . 2 ]" 1 516 1 30 TRP HZ2 1 35 PRO QD 6.000 . 6.000 3.734 3.517 3.992 . 0 0 "[ . 1 . 2 ]" 1 517 1 30 TRP HE1 1 35 PRO HG2 4.500 . 5.000 2.340 2.008 2.769 . 0 0 "[ . 1 . 2 ]" 1 518 1 30 TRP HE1 1 35 PRO QB 4.500 . 5.000 4.171 3.929 4.346 . 0 0 "[ . 1 . 2 ]" 1 519 1 30 TRP HE1 1 38 ASP QB 4.500 . 5.000 3.733 3.597 3.892 . 0 0 "[ . 1 . 2 ]" 1 520 1 30 TRP HE1 1 38 ASP H 6.000 . 6.000 5.950 5.799 6.006 0.006 3 0 "[ . 1 . 2 ]" 1 521 1 30 TRP HZ2 1 38 ASP HA 4.500 . 5.000 4.557 4.295 4.757 . 0 0 "[ . 1 . 2 ]" 1 522 1 31 LYS HA 1 32 GLU H 2.800 . 2.800 2.781 2.713 2.810 0.010 15 0 "[ . 1 . 2 ]" 1 523 1 31 LYS H 1 32 GLU H 4.500 . 5.000 4.363 4.277 4.440 . 0 0 "[ . 1 . 2 ]" 1 524 1 31 LYS H 1 33 VAL H 6.000 . 6.000 3.963 3.676 4.374 . 0 0 "[ . 1 . 2 ]" 1 525 1 31 LYS QE 1 32 GLU H 6.000 . 6.000 4.741 3.693 5.817 . 0 0 "[ . 1 . 2 ]" 1 526 1 31 LYS QB 1 32 GLU H 2.800 . 2.800 1.927 1.819 1.964 . 0 0 "[ . 1 . 2 ]" 1 527 1 31 LYS HA 1 33 VAL H 6.000 . 6.000 4.368 4.290 4.527 . 0 0 "[ . 1 . 2 ]" 1 528 1 31 LYS H 1 34 ILE HA 4.500 . 5.000 3.757 3.254 4.257 . 0 0 "[ . 1 . 2 ]" 1 529 1 32 GLU H 1 33 VAL H 3.400 . 3.500 2.810 2.770 2.876 . 0 0 "[ . 1 . 2 ]" 1 530 1 32 GLU QB 1 33 VAL MG1 4.500 . 5.000 4.785 4.686 4.815 . 0 0 "[ . 1 . 2 ]" 1 531 1 33 VAL MG1 1 52 TYR QE 6.000 . 6.000 5.959 5.762 6.021 0.021 9 0 "[ . 1 . 2 ]" 1 532 1 33 VAL MG2 1 57 TYR QD 6.000 . 6.000 5.570 5.055 5.964 . 0 0 "[ . 1 . 2 ]" 1 533 1 33 VAL MG1 1 57 TYR QD 4.500 . 5.000 3.499 2.898 4.090 . 0 0 "[ . 1 . 2 ]" 1 534 1 33 VAL MG1 1 56 ALA MB 3.400 . 3.500 2.585 1.894 3.342 . 0 0 "[ . 1 . 2 ]" 1 535 1 33 VAL MG1 1 57 TYR QE 3.400 . 3.500 2.162 1.806 2.888 . 0 0 "[ . 1 . 2 ]" 1 536 1 34 ILE H 1 35 PRO QD 6.000 . 6.000 4.386 4.364 4.407 . 0 0 "[ . 1 . 2 ]" 1 537 1 34 ILE MG 1 35 PRO HD2 4.500 . 5.000 3.139 2.763 3.415 . 0 0 "[ . 1 . 2 ]" 1 538 1 34 ILE MD 1 35 PRO HD2 6.000 . 6.000 3.895 3.738 4.144 . 0 0 "[ . 1 . 2 ]" 1 539 1 34 ILE MG 1 35 PRO HD3 4.500 . 5.000 3.297 3.073 3.798 . 0 0 "[ . 1 . 2 ]" 1 540 1 34 ILE HA 1 35 PRO QD 2.800 . 2.800 2.025 1.962 2.099 . 0 0 "[ . 1 . 2 ]" 1 541 1 34 ILE HA 1 35 PRO QG 4.500 . 5.000 3.913 3.847 3.992 . 0 0 "[ . 1 . 2 ]" 1 542 1 34 ILE MD 1 36 GLU HA 6.000 . 6.000 5.481 5.146 5.694 . 0 0 "[ . 1 . 2 ]" 1 543 1 34 ILE MD 1 38 ASP HB2 4.500 . 5.000 3.656 3.081 4.168 . 0 0 "[ . 1 . 2 ]" 1 544 1 34 ILE MG 1 38 ASP HB2 4.500 . 5.000 4.344 3.977 4.750 . 0 0 "[ . 1 . 2 ]" 1 545 1 34 ILE MD 1 38 ASP H 4.500 . 5.000 4.778 4.529 5.008 0.008 20 0 "[ . 1 . 2 ]" 1 546 1 34 ILE MG 1 38 ASP HB3 4.500 . 5.000 3.903 3.683 4.174 . 0 0 "[ . 1 . 2 ]" 1 547 1 34 ILE MD 1 38 ASP HB3 4.500 . 5.000 3.223 2.570 3.726 . 0 0 "[ . 1 . 2 ]" 1 548 1 34 ILE MG 1 39 ALA H 4.500 . 5.000 5.012 4.999 5.026 0.026 15 0 "[ . 1 . 2 ]" 1 549 1 34 ILE MD 1 39 ALA H 4.500 . 5.000 2.935 2.657 3.250 . 0 0 "[ . 1 . 2 ]" 1 550 1 34 ILE MG 1 39 ALA HA 4.500 . 5.000 4.532 4.374 4.677 . 0 0 "[ . 1 . 2 ]" 1 551 1 34 ILE MD 1 39 ALA HA 2.800 . 2.800 1.844 1.810 1.918 . 0 0 "[ . 1 . 2 ]" 1 552 1 34 ILE MD 1 39 ALA MB 3.400 . 3.500 1.868 1.798 2.032 0.002 19 0 "[ . 1 . 2 ]" 1 553 1 34 ILE MD 1 42 LEU H 6.000 . 6.000 4.610 4.425 4.836 . 0 0 "[ . 1 . 2 ]" 1 554 1 34 ILE MD 1 42 LEU HG 4.500 . 5.000 3.567 2.870 3.897 . 0 0 "[ . 1 . 2 ]" 1 555 1 35 PRO HA 1 36 GLU H 2.800 . 2.800 2.392 2.287 2.590 . 0 0 "[ . 1 . 2 ]" 1 556 1 35 PRO HA 1 36 GLU HA 6.000 . 6.000 4.321 4.308 4.354 . 0 0 "[ . 1 . 2 ]" 1 557 1 35 PRO QB 1 36 GLU H 4.500 . 5.000 2.639 2.348 2.825 . 0 0 "[ . 1 . 2 ]" 1 558 1 35 PRO QG 1 36 GLU H 4.500 . 5.000 4.359 4.184 4.461 . 0 0 "[ . 1 . 2 ]" 1 559 1 35 PRO HA 1 37 LYS H 6.000 . 6.000 4.423 4.065 5.140 . 0 0 "[ . 1 . 2 ]" 1 560 1 35 PRO HA 1 38 ASP H 6.000 . 6.000 4.499 4.369 4.920 . 0 0 "[ . 1 . 2 ]" 1 561 1 35 PRO HA 1 57 TYR QE 4.500 . 5.000 4.287 3.572 4.721 . 0 0 "[ . 1 . 2 ]" 1 562 1 35 PRO HA 1 57 TYR QD 6.000 . 6.000 4.728 4.318 5.231 . 0 0 "[ . 1 . 2 ]" 1 563 1 36 GLU HA 1 37 LYS H 4.500 . 5.000 3.529 3.486 3.570 . 0 0 "[ . 1 . 2 ]" 1 564 1 36 GLU QB 1 37 LYS H 4.500 . 5.000 2.583 2.067 2.854 . 0 0 "[ . 1 . 2 ]" 1 565 1 36 GLU H 1 37 LYS H 2.800 . 2.800 2.580 2.328 2.814 0.014 9 0 "[ . 1 . 2 ]" 1 566 1 36 GLU H 1 39 ALA H 6.000 . 6.000 4.828 4.643 4.983 . 0 0 "[ . 1 . 2 ]" 1 567 1 36 GLU HA 1 52 TYR QE 4.500 . 5.000 3.407 2.815 3.769 . 0 0 "[ . 1 . 2 ]" 1 568 1 36 GLU HG2 1 52 TYR QE 4.500 . 5.000 3.691 2.767 4.242 . 0 0 "[ . 1 . 2 ]" 1 569 1 36 GLU HG3 1 52 TYR QE 4.500 . 5.000 4.130 3.323 5.021 0.021 8 0 "[ . 1 . 2 ]" 1 570 1 36 GLU QB 1 52 TYR QE 4.500 . 5.000 4.728 4.360 5.009 0.009 8 0 "[ . 1 . 2 ]" 1 571 1 36 GLU H 1 52 TYR QE 6.000 . 6.000 5.873 5.564 6.012 0.012 8 0 "[ . 1 . 2 ]" 1 572 1 36 GLU HA 1 57 TYR QD 4.500 . 5.000 3.027 2.373 3.615 . 0 0 "[ . 1 . 2 ]" 1 573 1 36 GLU QB 1 57 TYR QD 4.500 . 5.000 3.158 2.583 3.642 . 0 0 "[ . 1 . 2 ]" 1 574 1 36 GLU H 1 57 TYR HA 6.000 . 6.000 5.958 5.674 6.016 0.016 13 0 "[ . 1 . 2 ]" 1 575 1 36 GLU H 1 57 TYR QD 4.500 . 5.000 4.219 3.828 4.657 . 0 0 "[ . 1 . 2 ]" 1 576 1 36 GLU H 1 57 TYR QE 4.500 . 5.000 4.667 3.623 5.012 0.012 2 0 "[ . 1 . 2 ]" 1 577 1 37 LYS H 1 38 ASP H 3.400 . 3.500 2.431 2.291 2.814 . 0 0 "[ . 1 . 2 ]" 1 578 1 37 LYS QG 1 38 ASP H 4.500 . 5.000 3.877 2.296 4.686 . 0 0 "[ . 1 . 2 ]" 1 579 1 37 LYS H 1 39 ALA H 4.500 . 5.000 4.280 3.965 4.703 . 0 0 "[ . 1 . 2 ]" 1 580 1 37 LYS HA 1 39 ALA H 4.500 . 5.000 4.563 4.393 4.777 . 0 0 "[ . 1 . 2 ]" 1 581 1 37 LYS HA 1 40 TYR H 3.400 . 3.500 3.531 3.510 3.564 0.064 9 0 "[ . 1 . 2 ]" 1 582 1 38 ASP HA 1 39 ALA H 4.500 . 5.000 3.542 3.516 3.563 . 0 0 "[ . 1 . 2 ]" 1 583 1 38 ASP QB 1 39 ALA H 3.400 . 3.500 2.570 2.384 2.765 . 0 0 "[ . 1 . 2 ]" 1 584 1 38 ASP H 1 39 ALA H 2.800 . 2.800 2.465 2.410 2.558 . 0 0 "[ . 1 . 2 ]" 1 585 1 38 ASP HA 1 40 TYR QD 6.000 . 6.000 6.015 6.002 6.027 0.027 16 0 "[ . 1 . 2 ]" 1 586 1 38 ASP HA 1 40 TYR H 4.500 . 5.000 3.980 3.883 4.086 . 0 0 "[ . 1 . 2 ]" 1 587 1 38 ASP HA 1 41 ARG QD 4.500 . 5.000 3.624 2.764 4.402 . 0 0 "[ . 1 . 2 ]" 1 588 1 38 ASP HA 1 42 LEU H 4.500 . 5.000 4.307 3.945 4.878 . 0 0 "[ . 1 . 2 ]" 1 589 1 39 ALA MB 1 40 TYR HA 4.500 . 5.000 3.860 3.778 3.912 . 0 0 "[ . 1 . 2 ]" 1 590 1 39 ALA MB 1 42 LEU H 6.000 . 6.000 4.674 4.546 4.772 . 0 0 "[ . 1 . 2 ]" 1 591 1 39 ALA MB 1 52 TYR QD 2.800 . 2.800 2.486 1.831 2.806 0.006 12 0 "[ . 1 . 2 ]" 1 592 1 39 ALA MB 1 52 TYR QE 3.400 . 3.500 2.138 1.938 3.067 . 0 0 "[ . 1 . 2 ]" 1 593 1 39 ALA MB 1 57 TYR QD 4.500 . 5.000 3.914 3.221 4.384 . 0 0 "[ . 1 . 2 ]" 1 594 1 40 TYR QB 1 42 LEU H 6.000 . 6.000 4.377 4.115 4.653 . 0 0 "[ . 1 . 2 ]" 1 595 1 40 TYR QE 1 41 ARG QD 6.000 . 6.000 5.517 3.744 6.004 0.004 20 0 "[ . 1 . 2 ]" 1 596 1 40 TYR H 1 42 LEU H 4.500 . 5.000 3.763 3.616 3.905 . 0 0 "[ . 1 . 2 ]" 1 597 1 40 TYR QD 1 42 LEU H 6.000 . 6.000 5.192 4.859 5.528 . 0 0 "[ . 1 . 2 ]" 1 598 1 40 TYR HA 1 42 LEU H 6.000 . 6.000 4.162 3.902 4.380 . 0 0 "[ . 1 . 2 ]" 1 599 1 40 TYR QE 1 44 ILE QG 6.000 . 6.000 4.321 3.500 4.686 . 0 0 "[ . 1 . 2 ]" 1 600 1 40 TYR QE 1 44 ILE MD 3.400 . 3.500 3.389 2.658 3.508 0.008 21 0 "[ . 1 . 2 ]" 1 601 1 40 TYR QE 1 44 ILE MG 6.000 . 6.000 5.750 5.290 6.003 0.003 16 0 "[ . 1 . 2 ]" 1 602 1 40 TYR HA 1 52 TYR H 6.000 . 6.000 5.591 4.985 6.007 0.007 14 0 "[ . 1 . 2 ]" 1 603 1 40 TYR QB 1 52 TYR QE 4.500 . 5.000 2.704 2.489 3.156 . 0 0 "[ . 1 . 2 ]" 1 604 1 40 TYR QE 1 52 TYR QE 6.000 . 6.000 5.314 3.916 6.006 0.006 18 0 "[ . 1 . 2 ]" 1 605 1 40 TYR QE 1 52 TYR QD 6.000 . 6.000 4.864 3.533 5.492 . 0 0 "[ . 1 . 2 ]" 1 606 1 40 TYR HA 1 52 TYR QB 4.500 . 5.000 3.108 2.282 3.469 . 0 0 "[ . 1 . 2 ]" 1 607 1 40 TYR H 1 52 TYR QD 4.500 . 5.000 3.685 3.305 4.662 . 0 0 "[ . 1 . 2 ]" 1 608 1 40 TYR QB 1 52 TYR QD 4.500 . 5.000 3.482 3.222 3.748 . 0 0 "[ . 1 . 2 ]" 1 609 1 40 TYR HA 1 52 TYR QD 3.400 . 3.500 2.313 1.949 3.129 . 0 0 "[ . 1 . 2 ]" 1 610 1 40 TYR HA 1 52 TYR QE 4.500 . 5.000 3.248 2.782 4.090 . 0 0 "[ . 1 . 2 ]" 1 611 1 40 TYR H 1 52 TYR QE 4.500 . 5.000 2.884 2.191 4.385 . 0 0 "[ . 1 . 2 ]" 1 612 1 40 TYR QE 1 52 TYR QB 4.500 . 5.000 5.005 4.904 5.022 0.022 20 0 "[ . 1 . 2 ]" 1 613 1 41 ARG QB 1 42 LEU H 4.500 . 5.000 2.904 2.636 3.585 . 0 0 "[ . 1 . 2 ]" 1 614 1 41 ARG QD 1 45 VAL MG1 6.000 . 6.000 5.443 4.568 6.009 0.009 5 0 "[ . 1 . 2 ]" 1 615 1 41 ARG HA 1 45 VAL H 4.500 . 5.000 4.335 3.906 4.660 . 0 0 "[ . 1 . 2 ]" 1 616 1 42 LEU H 1 43 GLU H 3.400 . 3.500 2.751 2.589 2.984 . 0 0 "[ . 1 . 2 ]" 1 617 1 42 LEU H 1 44 ILE H 4.500 . 5.000 4.189 3.984 4.709 . 0 0 "[ . 1 . 2 ]" 1 618 1 42 LEU H 1 45 VAL H 4.500 . 5.000 4.879 4.554 5.026 0.026 7 0 "[ . 1 . 2 ]" 1 619 1 42 LEU HA 1 45 VAL H 3.400 . 3.500 3.444 3.194 3.554 0.054 16 0 "[ . 1 . 2 ]" 1 620 1 42 LEU MD2 1 45 VAL H 6.000 . 6.000 4.807 4.502 5.277 . 0 0 "[ . 1 . 2 ]" 1 621 1 42 LEU MD1 1 52 TYR QE 6.000 . 6.000 5.857 5.586 6.042 0.042 2 0 "[ . 1 . 2 ]" 1 622 1 43 GLU H 1 44 ILE H 3.400 . 3.500 2.720 2.514 3.034 . 0 0 "[ . 1 . 2 ]" 1 623 1 43 GLU HA 1 44 ILE H 4.500 . 5.000 3.484 3.417 3.568 . 0 0 "[ . 1 . 2 ]" 1 624 1 43 GLU H 1 45 VAL H 4.500 . 5.000 4.405 4.238 4.598 . 0 0 "[ . 1 . 2 ]" 1 625 1 43 GLU HA 1 46 THR HA 6.000 . 6.000 5.939 5.621 6.011 0.011 17 0 "[ . 1 . 2 ]" 1 626 1 43 GLU HA 1 46 THR H 4.500 . 5.000 3.908 3.628 4.085 . 0 0 "[ . 1 . 2 ]" 1 627 1 43 GLU HA 1 47 ALA H 6.000 . 6.000 5.286 4.498 6.007 0.007 7 0 "[ . 1 . 2 ]" 1 628 1 43 GLU HA 1 48 GLY H 4.500 . 5.000 3.611 2.519 4.439 . 0 0 "[ . 1 . 2 ]" 1 629 1 43 GLU QG 1 48 GLY QA 3.400 . 3.500 2.175 1.892 2.976 . 0 0 "[ . 1 . 2 ]" 1 630 1 43 GLU HA 1 48 GLY QA 4.500 . 5.000 3.276 2.237 3.990 . 0 0 "[ . 1 . 2 ]" 1 631 1 43 GLU QG 1 48 GLY H 4.500 . 5.000 3.660 3.152 4.395 . 0 0 "[ . 1 . 2 ]" 1 632 1 43 GLU QG 1 51 LYS HA 3.400 . 3.500 3.008 2.357 3.504 0.004 16 0 "[ . 1 . 2 ]" 1 633 1 43 GLU H 1 52 TYR H 6.000 . 6.000 5.754 5.063 6.009 0.009 18 0 "[ . 1 . 2 ]" 1 634 1 43 GLU QG 1 52 TYR H 4.500 . 5.000 3.129 2.125 3.725 . 0 0 "[ . 1 . 2 ]" 1 635 1 43 GLU QB 1 52 TYR QB 4.500 . 5.000 2.911 2.501 3.435 . 0 0 "[ . 1 . 2 ]" 1 636 1 44 ILE HA 1 45 VAL H 4.500 . 5.000 3.558 3.541 3.575 . 0 0 "[ . 1 . 2 ]" 1 637 1 44 ILE HB 1 45 VAL H 2.800 . 2.800 2.431 2.331 2.518 . 0 0 "[ . 1 . 2 ]" 1 638 1 44 ILE HG13 1 45 VAL H 4.500 . 5.000 4.141 3.954 4.854 . 0 0 "[ . 1 . 2 ]" 1 639 1 44 ILE MD 1 45 VAL H 6.000 . 6.000 4.420 3.239 4.794 . 0 0 "[ . 1 . 2 ]" 1 640 1 44 ILE HG12 1 45 VAL H 4.500 . 5.000 4.615 3.946 4.990 . 0 0 "[ . 1 . 2 ]" 1 641 1 44 ILE H 1 45 VAL H 3.400 . 3.500 2.531 2.352 2.852 . 0 0 "[ . 1 . 2 ]" 1 642 1 44 ILE MG 1 45 VAL H 3.400 . 3.500 3.480 3.394 3.517 0.017 19 0 "[ . 1 . 2 ]" 1 643 1 44 ILE H 1 45 VAL HA 6.000 . 6.000 5.151 5.006 5.410 . 0 0 "[ . 1 . 2 ]" 1 644 1 44 ILE HA 1 46 THR H 4.500 . 5.000 4.422 3.931 4.740 . 0 0 "[ . 1 . 2 ]" 1 645 1 44 ILE HA 1 47 ALA H 4.500 . 5.000 3.927 3.634 4.535 . 0 0 "[ . 1 . 2 ]" 1 646 1 44 ILE HA 1 48 GLY H 4.500 . 5.000 3.505 3.125 4.183 . 0 0 "[ . 1 . 2 ]" 1 647 1 45 VAL H 1 46 THR MG 4.500 . 5.000 4.320 3.951 4.611 . 0 0 "[ . 1 . 2 ]" 1 648 1 45 VAL HB 1 46 THR H 3.400 . 3.500 3.481 2.723 3.564 0.064 15 0 "[ . 1 . 2 ]" 1 649 1 45 VAL H 1 46 THR H 3.400 . 3.500 2.681 2.574 2.766 . 0 0 "[ . 1 . 2 ]" 1 650 1 45 VAL HA 1 47 ALA H 4.500 . 5.000 3.604 3.482 3.671 . 0 0 "[ . 1 . 2 ]" 1 651 1 45 VAL H 1 47 ALA H 4.500 . 5.000 4.135 3.854 4.642 . 0 0 "[ . 1 . 2 ]" 1 652 1 45 VAL H 1 48 GLY H 4.500 . 5.000 4.982 4.759 5.016 0.016 18 0 "[ . 1 . 2 ]" 1 653 1 46 THR HA 1 47 ALA H 3.400 . 3.500 3.147 2.839 3.263 . 0 0 "[ . 1 . 2 ]" 1 654 1 46 THR HB 1 47 ALA H 4.500 . 5.000 4.361 4.244 4.455 . 0 0 "[ . 1 . 2 ]" 1 655 1 46 THR HA 1 47 ALA MB 4.500 . 5.000 3.771 3.701 3.848 . 0 0 "[ . 1 . 2 ]" 1 656 1 46 THR H 1 47 ALA H 3.400 . 3.500 2.775 2.627 3.201 . 0 0 "[ . 1 . 2 ]" 1 657 1 46 THR H 1 48 GLY H 4.500 . 5.000 3.617 3.353 3.823 . 0 0 "[ . 1 . 2 ]" 1 658 1 46 THR MG 1 48 GLY H 6.000 . 6.000 4.725 4.423 4.972 . 0 0 "[ . 1 . 2 ]" 1 659 1 46 THR HA 1 48 GLY H 6.000 . 6.000 4.622 4.355 4.933 . 0 0 "[ . 1 . 2 ]" 1 660 1 46 THR HB 1 48 GLY H 6.000 . 6.000 4.331 4.179 4.573 . 0 0 "[ . 1 . 2 ]" 1 661 1 46 THR HA 1 49 ALA H 4.500 . 5.000 4.384 4.268 4.520 . 0 0 "[ . 1 . 2 ]" 1 662 1 46 THR HB 1 49 ALA H 3.400 . 3.500 2.924 2.678 3.373 . 0 0 "[ . 1 . 2 ]" 1 663 1 46 THR MG 1 49 ALA H 4.500 . 5.000 4.169 3.945 4.706 . 0 0 "[ . 1 . 2 ]" 1 664 1 46 THR HA 1 50 LEU H 6.000 . 6.000 5.648 4.973 6.005 0.005 8 0 "[ . 1 . 2 ]" 1 665 1 46 THR HB 1 50 LEU H 4.500 . 5.000 3.438 2.802 4.027 . 0 0 "[ . 1 . 2 ]" 1 666 1 47 ALA H 1 48 GLY QA 6.000 . 6.000 4.545 4.463 4.725 . 0 0 "[ . 1 . 2 ]" 1 667 1 47 ALA H 1 48 GLY H 3.400 . 3.500 2.658 2.551 2.889 . 0 0 "[ . 1 . 2 ]" 1 668 1 47 ALA MB 1 48 GLY H 4.500 . 5.000 3.636 3.603 3.683 . 0 0 "[ . 1 . 2 ]" 1 669 1 47 ALA MB 1 49 ALA H 4.500 . 5.000 3.780 3.132 4.043 . 0 0 "[ . 1 . 2 ]" 1 670 1 47 ALA H 1 49 ALA H 4.500 . 5.000 4.114 3.958 4.422 . 0 0 "[ . 1 . 2 ]" 1 671 1 48 GLY QA 1 49 ALA H 4.500 . 5.000 2.839 2.716 2.930 . 0 0 "[ . 1 . 2 ]" 1 672 1 48 GLY H 1 49 ALA MB 6.000 . 6.000 4.152 4.065 4.300 . 0 0 "[ . 1 . 2 ]" 1 673 1 48 GLY H 1 49 ALA H 3.400 . 3.500 2.496 2.399 2.625 . 0 0 "[ . 1 . 2 ]" 1 674 1 48 GLY QA 1 50 LEU H 4.500 . 5.000 3.830 3.320 4.289 . 0 0 "[ . 1 . 2 ]" 1 675 1 48 GLY H 1 50 LEU H 4.500 . 5.000 4.389 3.995 4.791 . 0 0 "[ . 1 . 2 ]" 1 676 1 49 ALA H 1 50 LEU H 3.400 . 3.500 2.665 2.356 2.928 . 0 0 "[ . 1 . 2 ]" 1 677 1 50 LEU MD2 1 51 LYS H 4.500 . 5.000 3.419 2.283 4.354 . 0 0 "[ . 1 . 2 ]" 1 678 1 51 LYS QG 1 52 TYR H 4.500 . 5.000 3.820 2.810 4.423 . 0 0 "[ . 1 . 2 ]" 1 679 1 51 LYS HA 1 52 TYR QB 4.500 . 5.000 4.076 4.031 4.122 . 0 0 "[ . 1 . 2 ]" 1 680 1 51 LYS HA 1 52 TYR H 2.800 . 2.800 2.154 2.136 2.236 . 0 0 "[ . 1 . 2 ]" 1 681 1 51 LYS H 1 52 TYR H 6.000 . 6.000 4.352 4.062 4.601 . 0 0 "[ . 1 . 2 ]" 1 682 1 51 LYS QB 1 52 TYR H 4.500 . 5.000 3.488 2.803 3.879 . 0 0 "[ . 1 . 2 ]" 1 683 1 52 TYR HA 1 53 GLN H 3.400 . 3.500 2.176 2.138 2.302 . 0 0 "[ . 1 . 2 ]" 1 684 1 52 TYR QB 1 53 GLN H 6.000 . 6.000 3.683 3.370 3.863 . 0 0 "[ . 1 . 2 ]" 1 685 1 52 TYR QE 1 53 GLN HA 4.500 . 5.000 4.960 4.644 5.032 0.032 7 0 "[ . 1 . 2 ]" 1 686 1 52 TYR QE 1 54 GLU QG 4.500 . 5.000 3.587 2.023 5.004 0.004 15 0 "[ . 1 . 2 ]" 1 687 1 52 TYR QE 1 54 GLU QB 4.500 . 5.000 3.672 2.551 4.833 . 0 0 "[ . 1 . 2 ]" 1 688 1 52 TYR QE 1 54 GLU H 4.500 . 5.000 4.196 3.363 4.859 . 0 0 "[ . 1 . 2 ]" 1 689 1 52 TYR QE 1 54 GLU HA 3.400 . 3.500 2.855 1.993 3.510 0.010 2 0 "[ . 1 . 2 ]" 1 690 1 52 TYR QE 1 57 TYR HB3 6.000 . 6.000 4.002 3.061 4.401 . 0 0 "[ . 1 . 2 ]" 1 691 1 52 TYR QD 1 57 TYR QD 3.400 . 3.500 3.527 3.499 3.581 0.081 7 0 "[ . 1 . 2 ]" 1 692 1 52 TYR QE 1 57 TYR QD 3.400 . 3.500 2.116 1.940 2.320 . 0 0 "[ . 1 . 2 ]" 1 693 1 53 GLN HA 1 54 GLU H 2.800 . 2.800 2.170 2.133 2.258 . 0 0 "[ . 1 . 2 ]" 1 694 1 53 GLN HA 1 55 ASN H 6.000 . 6.000 3.666 3.259 4.217 . 0 0 "[ . 1 . 2 ]" 1 695 1 53 GLN QG 1 54 GLU H 4.500 . 5.000 4.284 3.322 4.752 . 0 0 "[ . 1 . 2 ]" 1 696 1 54 GLU H 1 55 ASN HA 6.000 . 6.000 5.010 4.761 5.330 . 0 0 "[ . 1 . 2 ]" 1 697 1 54 GLU QG 1 55 ASN H 4.500 . 5.000 3.828 2.417 4.635 . 0 0 "[ . 1 . 2 ]" 1 698 1 54 GLU QG 1 55 ASN HA 6.000 . 6.000 4.715 3.288 5.912 . 0 0 "[ . 1 . 2 ]" 1 699 1 54 GLU HA 1 56 ALA H 4.500 . 5.000 4.246 3.607 5.006 0.006 16 0 "[ . 1 . 2 ]" 1 700 1 54 GLU QG 1 57 TYR QD 4.500 . 5.000 4.234 2.703 5.000 . 0 0 "[ . 1 . 2 ]" 1 701 1 54 GLU HA 1 57 TYR HB3 4.500 . 5.000 4.024 3.604 4.595 . 0 0 "[ . 1 . 2 ]" 1 702 1 54 GLU H 1 57 TYR QD 6.000 . 6.000 4.178 3.634 5.128 . 0 0 "[ . 1 . 2 ]" 1 703 1 54 GLU HA 1 57 TYR QD 3.400 . 3.500 2.213 1.938 3.499 . 0 0 "[ . 1 . 2 ]" 1 704 1 54 GLU QG 1 58 ARG H 6.000 . 6.000 5.570 4.880 6.000 . 0 0 "[ . 1 . 2 ]" 1 705 1 54 GLU QG 1 58 ARG QG 4.500 . 5.000 4.385 3.174 5.000 . 14 0 "[ . 1 . 2 ]" 1 706 1 54 GLU HA 1 58 ARG H 4.500 . 5.000 4.773 3.767 5.009 0.009 19 0 "[ . 1 . 2 ]" 1 707 1 55 ASN HA 1 56 ALA MB 6.000 . 6.000 4.971 4.903 5.026 . 0 0 "[ . 1 . 2 ]" 1 708 1 55 ASN H 1 56 ALA H 4.500 . 5.000 2.780 2.240 3.294 . 0 0 "[ . 1 . 2 ]" 1 709 1 55 ASN H 1 56 ALA MB 6.000 . 6.000 4.469 4.057 4.817 . 0 0 "[ . 1 . 2 ]" 1 710 1 55 ASN HA 1 56 ALA H 4.500 . 5.000 3.536 3.451 3.567 . 0 0 "[ . 1 . 2 ]" 1 711 1 55 ASN HA 1 57 TYR H 4.500 . 5.000 4.041 3.644 4.486 . 0 0 "[ . 1 . 2 ]" 1 712 1 55 ASN HA 1 57 TYR QD 6.000 . 6.000 6.016 5.946 6.045 0.045 7 0 "[ . 1 . 2 ]" 1 713 1 55 ASN HA 1 58 ARG HB3 4.500 . 5.000 4.314 3.208 5.005 0.005 16 0 "[ . 1 . 2 ]" 1 714 1 55 ASN HA 1 58 ARG QG 4.500 . 5.000 4.030 2.092 5.004 0.004 7 0 "[ . 1 . 2 ]" 1 715 1 55 ASN HA 1 58 ARG QD 6.000 . 6.000 4.414 2.629 5.999 . 0 0 "[ . 1 . 2 ]" 1 716 1 55 ASN HA 1 58 ARG H 4.500 . 5.000 4.320 3.631 4.834 . 0 0 "[ . 1 . 2 ]" 1 717 1 55 ASN HA 1 58 ARG HB2 4.500 . 5.000 3.809 2.988 5.002 0.002 14 0 "[ . 1 . 2 ]" 1 718 1 56 ALA MB 1 57 TYR H 3.400 . 3.500 3.196 2.831 3.518 0.018 8 0 "[ . 1 . 2 ]" 1 719 1 56 ALA MB 1 57 TYR QD 4.500 . 5.000 3.700 3.351 4.034 . 0 0 "[ . 1 . 2 ]" 1 720 1 56 ALA HA 1 57 TYR QD 6.000 . 6.000 5.316 4.865 5.623 . 0 0 "[ . 1 . 2 ]" 1 721 1 56 ALA HA 1 58 ARG H 4.500 . 5.000 3.682 3.384 4.094 . 0 0 "[ . 1 . 2 ]" 1 722 1 57 TYR QD 1 58 ARG H 4.500 . 5.000 4.790 4.464 4.925 . 0 0 "[ . 1 . 2 ]" 1 723 1 57 TYR HB2 1 58 ARG H 4.500 . 5.000 3.850 3.017 4.182 . 0 0 "[ . 1 . 2 ]" 1 724 1 57 TYR HB3 1 58 ARG H 6.000 . 6.000 4.414 4.046 4.565 . 0 0 "[ . 1 . 2 ]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 11 _Distance_constraint_stats_list.Viol_count 47 _Distance_constraint_stats_list.Viol_total 5.218 _Distance_constraint_stats_list.Viol_max 0.019 _Distance_constraint_stats_list.Viol_rms 0.0027 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0011 _Distance_constraint_stats_list.Viol_average_violations_only 0.0053 _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 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 6 VAL 0.050 0.011 20 0 "[ . 1 . 2 ]" 1 9 HIS 0.140 0.019 14 0 "[ . 1 . 2 ]" 1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 27 VAL 0.058 0.012 7 0 "[ . 1 . 2 ]" 1 30 TRP 0.108 0.012 7 0 "[ . 1 . 2 ]" 1 34 ILE 0.058 0.012 7 0 "[ . 1 . 2 ]" 1 45 VAL 0.140 0.019 14 0 "[ . 1 . 2 ]" 1 52 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 19 ALA H 1 45 VAL QG 4.500 . 5.000 4.299 3.884 4.596 . 0 0 "[ . 1 . 2 ]" 2 2 1 20 LEU H 1 45 VAL QG 6.000 . 6.000 3.698 3.149 4.207 . 0 0 "[ . 1 . 2 ]" 2 3 1 9 HIS HE1 1 45 VAL QG 6.000 . 6.000 6.007 6.000 6.019 0.019 14 0 "[ . 1 . 2 ]" 2 4 1 16 VAL HA 1 30 TRP HH2 4.500 . 5.000 4.589 4.374 4.837 . 0 0 "[ . 1 . 2 ]" 2 5 1 3 LYS HA 1 30 TRP HH2 4.500 . 5.000 4.511 4.182 4.902 . 0 0 "[ . 1 . 2 ]" 2 6 1 27 VAL MG1 1 30 TRP HH2 3.400 . 3.500 2.527 2.318 2.830 . 0 0 "[ . 1 . 2 ]" 2 7 1 6 VAL MG2 1 30 TRP HH2 3.400 . 3.500 3.433 2.773 3.511 0.011 20 0 "[ . 1 . 2 ]" 2 8 1 20 LEU MD1 1 30 TRP HH2 2.800 . 2.800 1.948 1.826 2.254 . 0 0 "[ . 1 . 2 ]" 2 9 1 27 VAL MG2 1 30 TRP HE3 4.500 . 5.000 4.200 3.856 4.477 . 0 0 "[ . 1 . 2 ]" 2 10 1 27 VAL MG2 1 30 TRP HZ2 3.400 . 3.500 3.477 3.334 3.512 0.012 7 0 "[ . 1 . 2 ]" 2 11 1 34 ILE HB 1 52 TYR QE 6.000 . 6.000 5.114 4.880 5.521 . 0 0 "[ . 1 . 2 ]" 2 stop_ save_ save_distance_constraint_statistics_3 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 3 _Distance_constraint_stats_list.Constraint_count 66 _Distance_constraint_stats_list.Viol_count 11 _Distance_constraint_stats_list.Viol_total 0.831 _Distance_constraint_stats_list.Viol_max 0.010 _Distance_constraint_stats_list.Viol_rms 0.0004 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0000 _Distance_constraint_stats_list.Viol_average_violations_only 0.0036 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 1 MET 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 2 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 3 LYS 0.008 0.005 7 0 "[ . 1 . 2 ]" 1 4 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 5 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 6 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 7 ILE 0.016 0.010 4 0 "[ . 1 . 2 ]" 1 9 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 12 THR 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 13 GLN 0.016 0.010 4 0 "[ . 1 . 2 ]" 1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 22 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 23 SER 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 26 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 30 TRP 0.008 0.005 7 0 "[ . 1 . 2 ]" 1 32 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 34 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 35 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 38 ASP 0.016 0.004 18 0 "[ . 1 . 2 ]" 1 39 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 41 ARG 0.016 0.004 18 0 "[ . 1 . 2 ]" 1 42 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 43 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 44 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 45 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 46 THR 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 50 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 52 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 53 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 54 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 MET ME 1 43 GLU HA 4.500 . 5.000 4.013 2.904 4.985 . 0 0 "[ . 1 . 2 ]" 3 2 1 1 MET ME 1 39 ALA HA 4.500 . 5.000 3.308 2.457 4.327 . 0 0 "[ . 1 . 2 ]" 3 3 1 1 MET ME 1 50 LEU HB3 4.500 . 5.000 2.203 1.878 3.127 . 0 0 "[ . 1 . 2 ]" 3 4 1 1 MET ME 1 50 LEU HB2 4.500 . 5.000 2.644 1.923 3.420 . 0 0 "[ . 1 . 2 ]" 3 5 1 1 MET HB3 1 34 ILE MD 4.500 . 5.000 2.715 1.905 4.301 . 0 0 "[ . 1 . 2 ]" 3 6 1 1 MET HB2 1 34 ILE MD 4.500 . 5.000 3.125 2.029 4.541 . 0 0 "[ . 1 . 2 ]" 3 7 1 2 TYR HB3 1 4 LYS QB 4.500 . 5.000 2.977 2.699 3.196 . 0 0 "[ . 1 . 2 ]" 3 8 1 2 TYR HA 1 34 ILE MG 4.500 . 5.000 4.137 3.747 4.401 . 0 0 "[ . 1 . 2 ]" 3 9 1 2 TYR HA 1 33 VAL MG1 4.500 . 5.000 3.746 2.888 4.132 . 0 0 "[ . 1 . 2 ]" 3 10 1 3 LYS HD3 1 30 TRP HB3 4.500 . 5.000 4.298 2.044 5.005 0.005 7 0 "[ . 1 . 2 ]" 3 11 1 3 LYS HD3 1 30 TRP HB2 4.500 . 5.000 3.694 2.105 4.558 . 0 0 "[ . 1 . 2 ]" 3 12 1 3 LYS QD 1 34 ILE MG 4.500 . 5.000 4.164 3.049 4.586 . 0 0 "[ . 1 . 2 ]" 3 13 1 4 LYS HA 1 7 ILE MG 4.500 . 5.000 4.295 4.029 4.631 . 0 0 "[ . 1 . 2 ]" 3 14 1 4 LYS HA 1 7 ILE HB 4.500 . 5.000 3.038 2.751 3.455 . 0 0 "[ . 1 . 2 ]" 3 15 1 5 ASP HB2 1 50 LEU MD2 4.500 . 5.000 3.635 2.935 4.631 . 0 0 "[ . 1 . 2 ]" 3 16 1 6 VAL HB 1 34 ILE MD 4.500 . 5.000 4.455 4.138 4.766 . 0 0 "[ . 1 . 2 ]" 3 17 1 6 VAL HB 1 16 VAL MG2 4.500 . 5.000 3.810 3.480 4.186 . 0 0 "[ . 1 . 2 ]" 3 18 1 7 ILE MG 1 13 GLN HA 4.500 . 5.000 4.126 3.367 4.638 . 0 0 "[ . 1 . 2 ]" 3 19 1 7 ILE QG 1 13 GLN HA 4.500 . 5.000 3.673 2.971 5.010 0.010 4 0 "[ . 1 . 2 ]" 3 20 1 7 ILE MD 1 13 GLN HA 4.500 . 5.000 3.929 2.302 4.765 . 0 0 "[ . 1 . 2 ]" 3 21 1 7 ILE MG 1 13 GLN H 4.500 . 5.000 4.065 3.615 4.674 . 0 0 "[ . 1 . 2 ]" 3 22 1 9 HIS QB 1 50 LEU MD2 4.500 . 5.000 3.759 2.891 4.589 . 0 0 "[ . 1 . 2 ]" 3 23 1 12 THR HB 1 14 ARG HB3 4.500 . 5.000 4.137 3.549 4.642 . 0 0 "[ . 1 . 2 ]" 3 24 1 12 THR HB 1 14 ARG HB2 4.500 . 5.000 3.961 3.103 4.888 . 0 0 "[ . 1 . 2 ]" 3 25 1 13 GLN HA 1 16 VAL HB 4.500 . 5.000 3.963 3.584 4.230 . 0 0 "[ . 1 . 2 ]" 3 26 1 13 GLN HB2 1 27 VAL MG1 4.500 . 5.000 3.466 2.245 4.887 . 0 0 "[ . 1 . 2 ]" 3 27 1 14 ARG HA 1 24 ASP QB 4.500 . 5.000 3.236 2.285 4.767 . 0 0 "[ . 1 . 2 ]" 3 28 1 15 ALA MB 1 16 VAL MG2 4.500 . 5.000 2.938 2.804 3.080 . 0 0 "[ . 1 . 2 ]" 3 29 1 16 VAL HA 1 27 VAL MG2 4.500 . 5.000 4.543 4.240 4.899 . 0 0 "[ . 1 . 2 ]" 3 30 1 16 VAL HB 1 27 VAL MG1 4.500 . 5.000 2.526 2.170 2.749 . 0 0 "[ . 1 . 2 ]" 3 31 1 16 VAL HB 1 27 VAL MG2 4.500 . 5.000 2.260 1.919 2.655 . 0 0 "[ . 1 . 2 ]" 3 32 1 16 VAL MG1 1 17 ALA HA 4.500 . 5.000 4.386 4.183 4.775 . 0 0 "[ . 1 . 2 ]" 3 33 1 16 VAL HA 1 19 ALA MB 4.500 . 5.000 2.632 2.210 3.009 . 0 0 "[ . 1 . 2 ]" 3 34 1 17 ALA HA 1 20 LEU QB 4.500 . 5.000 3.514 2.873 4.333 . 0 0 "[ . 1 . 2 ]" 3 35 1 17 ALA HA 1 22 ILE HG12 4.500 . 5.000 2.325 2.094 2.778 . 0 0 "[ . 1 . 2 ]" 3 36 1 19 ALA MB 1 45 VAL HB 4.500 . 5.000 2.659 1.926 4.133 . 0 0 "[ . 1 . 2 ]" 3 37 1 20 LEU QB 1 22 ILE MD 4.500 . 5.000 2.970 2.631 3.230 . 0 0 "[ . 1 . 2 ]" 3 38 1 20 LEU MD1 1 27 VAL MG2 4.500 . 5.000 3.476 3.151 3.990 . 0 0 "[ . 1 . 2 ]" 3 39 1 20 LEU MD2 1 38 ASP HA 4.500 . 5.000 2.812 1.966 4.154 . 0 0 "[ . 1 . 2 ]" 3 40 1 20 LEU MD2 1 41 ARG QG 4.500 . 5.000 3.393 1.833 4.187 . 0 0 "[ . 1 . 2 ]" 3 41 1 20 LEU MD2 1 41 ARG QD 4.500 . 5.000 2.759 1.888 4.006 . 0 0 "[ . 1 . 2 ]" 3 42 1 20 LEU MD2 1 42 LEU H 4.500 . 5.000 3.082 2.575 4.656 . 0 0 "[ . 1 . 2 ]" 3 43 1 22 ILE HB 1 26 ALA MB 4.500 . 5.000 2.352 1.997 2.727 . 0 0 "[ . 1 . 2 ]" 3 44 1 22 ILE MD 1 27 VAL MG2 4.500 . 5.000 2.042 1.857 2.336 . 0 0 "[ . 1 . 2 ]" 3 45 1 23 SER QB 1 24 ASP QB 4.500 . 5.000 4.405 3.695 4.720 . 0 0 "[ . 1 . 2 ]" 3 46 1 23 SER QB 1 25 ALA MB 4.500 . 5.000 3.033 2.721 3.471 . 0 0 "[ . 1 . 2 ]" 3 47 1 23 SER HB3 1 26 ALA MB 6.000 . 6.000 4.256 2.918 4.866 . 0 0 "[ . 1 . 2 ]" 3 48 1 24 ASP QB 1 27 VAL MG2 4.500 . 5.000 4.318 3.907 4.954 . 0 0 "[ . 1 . 2 ]" 3 49 1 32 GLU QB 1 33 VAL MG2 4.500 . 5.000 2.427 2.240 2.577 . 0 0 "[ . 1 . 2 ]" 3 50 1 33 VAL HA 1 34 ILE MG 4.500 . 5.000 4.002 3.771 4.177 . 0 0 "[ . 1 . 2 ]" 3 51 1 34 ILE HB 1 35 PRO HD3 4.500 . 5.000 3.083 2.807 3.705 . 0 0 "[ . 1 . 2 ]" 3 52 1 34 ILE HB 1 35 PRO HD2 4.500 . 5.000 2.072 1.936 2.286 . 0 0 "[ . 1 . 2 ]" 3 53 1 34 ILE HB 1 39 ALA MB 4.500 . 5.000 3.614 3.223 4.054 . 0 0 "[ . 1 . 2 ]" 3 54 1 34 ILE MD 1 35 PRO HD3 6.000 . 6.000 4.949 4.765 5.403 . 0 0 "[ . 1 . 2 ]" 3 55 1 35 PRO HA 1 36 GLU QB 4.500 . 5.000 4.156 4.066 4.220 . 0 0 "[ . 1 . 2 ]" 3 56 1 24 ASP HA 1 27 VAL HB 4.500 . 5.000 3.163 2.888 3.651 . 0 0 "[ . 1 . 2 ]" 3 57 1 38 ASP HA 1 41 ARG HD3 4.500 . 5.000 4.248 2.802 5.004 0.004 18 0 "[ . 1 . 2 ]" 3 58 1 38 ASP HA 1 41 ARG HD2 4.500 . 5.000 4.142 2.851 5.002 0.002 8 0 "[ . 1 . 2 ]" 3 59 1 39 ALA MB 1 52 TYR QB 4.500 . 5.000 3.957 3.340 4.322 . 0 0 "[ . 1 . 2 ]" 3 60 1 41 ARG HA 1 44 ILE MD 4.500 . 5.000 3.137 1.823 4.020 . 0 0 "[ . 1 . 2 ]" 3 61 1 41 ARG HA 1 44 ILE HB 4.500 . 5.000 3.351 2.939 3.684 . 0 0 "[ . 1 . 2 ]" 3 62 1 42 LEU HA 1 45 VAL HB 4.500 . 5.000 4.043 2.519 4.595 . 0 0 "[ . 1 . 2 ]" 3 63 1 43 GLU QB 1 52 TYR H 4.500 . 5.000 3.551 2.970 4.288 . 0 0 "[ . 1 . 2 ]" 3 64 1 46 THR HB 1 49 ALA MB 4.500 . 5.000 1.935 1.816 2.332 . 0 0 "[ . 1 . 2 ]" 3 65 1 52 TYR HA 1 53 GLN QG 4.500 . 5.000 3.902 3.337 4.787 . 0 0 "[ . 1 . 2 ]" 3 66 1 53 GLN HA 1 54 GLU QG 4.500 . 5.000 4.190 3.413 4.993 . 0 0 "[ . 1 . 2 ]" 3 stop_ save_ save_distance_constraint_statistics_4 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 4 _Distance_constraint_stats_list.Constraint_count 10 _Distance_constraint_stats_list.Viol_count 4 _Distance_constraint_stats_list.Viol_total 0.191 _Distance_constraint_stats_list.Viol_max 0.005 _Distance_constraint_stats_list.Viol_rms 0.0004 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0000 _Distance_constraint_stats_list.Viol_average_violations_only 0.0023 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 1 MET 0.009 0.005 16 0 "[ . 1 . 2 ]" 1 13 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 28 SER 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 34 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 50 LEU 0.009 0.005 16 0 "[ . 1 . 2 ]" 1 51 LYS 0.000 0.000 13 0 "[ . 1 . 2 ]" 1 53 GLN 0.000 0.000 13 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 14 ARG H 1 15 ALA H 4.500 . 5.000 2.814 2.675 2.944 . 0 0 "[ . 1 . 2 ]" 4 2 1 33 VAL HA 1 34 ILE H 4.500 . 5.000 2.151 2.139 2.200 . 0 0 "[ . 1 . 2 ]" 4 3 1 1 MET ME 1 50 LEU H 4.500 . 5.000 4.435 3.735 5.005 0.005 16 0 "[ . 1 . 2 ]" 4 4 1 51 LYS QE 1 53 GLN QE 4.500 . 5.000 4.055 2.122 4.998 . 0 0 "[ . 1 . 2 ]" 4 5 1 51 LYS QG 1 53 GLN QE 4.500 . 5.000 3.677 2.195 5.000 . 13 0 "[ . 1 . 2 ]" 4 6 1 27 VAL HB 1 28 SER H 4.500 . 5.000 2.501 2.229 2.771 . 0 0 "[ . 1 . 2 ]" 4 7 1 13 GLN QE 1 24 ASP QB 4.500 . 5.000 4.120 2.295 4.918 . 0 0 "[ . 1 . 2 ]" 4 8 1 16 VAL HA 1 20 LEU H 4.500 . 5.000 4.146 3.731 4.893 . 0 0 "[ . 1 . 2 ]" 4 9 1 13 GLN HE21 1 28 SER HA 4.500 . 5.000 3.477 2.131 4.745 . 0 0 "[ . 1 . 2 ]" 4 10 1 19 ALA HA 1 20 LEU H 4.500 . 5.000 3.552 3.518 3.571 . 0 0 "[ . 1 . 2 ]" 4 stop_ save_ save_distance_constraint_statistics_5 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 5 _Distance_constraint_stats_list.Constraint_count 10 _Distance_constraint_stats_list.Viol_count 51 _Distance_constraint_stats_list.Viol_total 9.237 _Distance_constraint_stats_list.Viol_max 0.024 _Distance_constraint_stats_list.Viol_rms 0.0048 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0021 _Distance_constraint_stats_list.Viol_average_violations_only 0.0086 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 1 MET 0.163 0.022 3 0 "[ . 1 . 2 ]" 1 3 LYS 0.000 0.000 6 0 "[ . 1 . 2 ]" 1 7 ILE 0.000 0.000 6 0 "[ . 1 . 2 ]" 1 13 GLN 0.227 0.024 18 0 "[ . 1 . 2 ]" 1 16 VAL 0.227 0.024 18 0 "[ . 1 . 2 ]" 1 30 TRP 0.024 0.009 20 0 "[ . 1 . 2 ]" 1 34 ILE 0.163 0.022 3 0 "[ . 1 . 2 ]" 1 38 ASP 0.024 0.009 20 0 "[ . 1 . 2 ]" 1 41 ARG 0.025 0.013 7 0 "[ . 1 . 2 ]" 1 45 VAL 0.025 0.013 7 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 3 LYS O 1 7 ILE H 2.000 . 2.300 2.039 1.803 2.300 0.000 6 0 "[ . 1 . 2 ]" 5 2 1 3 LYS O 1 7 ILE N 3.000 2.400 3.300 3.004 2.779 3.265 . 0 0 "[ . 1 . 2 ]" 5 3 1 13 GLN O 1 16 VAL H 2.000 . 2.300 2.309 2.264 2.324 0.024 18 0 "[ . 1 . 2 ]" 5 4 1 13 GLN O 1 16 VAL N 3.000 2.400 3.300 2.879 2.800 2.989 . 0 0 "[ . 1 . 2 ]" 5 5 1 41 ARG O 1 45 VAL H 2.000 . 2.300 2.059 1.723 2.313 0.013 7 0 "[ . 1 . 2 ]" 5 6 1 41 ARG O 1 45 VAL N 3.000 2.400 3.300 3.023 2.683 3.286 . 0 0 "[ . 1 . 2 ]" 5 7 1 1 MET O 1 34 ILE H 2.000 . 2.300 2.308 2.301 2.322 0.022 3 0 "[ . 1 . 2 ]" 5 8 1 1 MET O 1 34 ILE N 3.000 2.400 3.300 3.200 3.137 3.266 . 0 0 "[ . 1 . 2 ]" 5 9 1 30 TRP HE1 1 38 ASP OD2 2.000 . 2.300 2.221 2.045 2.309 0.009 20 0 "[ . 1 . 2 ]" 5 10 1 30 TRP NE1 1 38 ASP OD2 3.000 2.400 3.300 2.832 2.679 2.963 . 0 0 "[ . 1 . 2 ]" 5 stop_ save_
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