NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
392664 | 1q2n | 5656 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1q2n 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 608 _Distance_constraint_stats_list.Viol_count 1204 _Distance_constraint_stats_list.Viol_total 465.274 _Distance_constraint_stats_list.Viol_max 0.295 _Distance_constraint_stats_list.Viol_rms 0.0230 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0077 _Distance_constraint_stats_list.Viol_average_violations_only 0.0386 _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 VAL 0.042 0.031 1 0 "[ . 1]" 1 2 ASP 0.466 0.107 3 0 "[ . 1]" 1 3 ASN 0.100 0.053 6 0 "[ . 1]" 1 4 LYS 0.230 0.053 6 0 "[ . 1]" 1 5 PHE 1.018 0.089 6 0 "[ . 1]" 1 6 ASN 0.000 0.000 . 0 "[ . 1]" 1 7 LYS 0.483 0.082 4 0 "[ . 1]" 1 8 GLU 0.194 0.036 10 0 "[ . 1]" 1 9 GLN 1.773 0.115 7 0 "[ . 1]" 1 10 GLN 2.691 0.095 3 0 "[ . 1]" 1 11 ASN 1.484 0.156 5 0 "[ . 1]" 1 12 ALA 0.505 0.071 5 0 "[ . 1]" 1 13 PHE 4.483 0.134 10 0 "[ . 1]" 1 14 TYR 3.019 0.134 10 0 "[ . 1]" 1 15 GLU 0.536 0.051 8 0 "[ . 1]" 1 16 ILE 1.223 0.049 2 0 "[ . 1]" 1 17 LEU 0.486 0.039 8 0 "[ . 1]" 1 18 HIS 0.981 0.070 6 0 "[ . 1]" 1 19 LEU 2.265 0.133 9 0 "[ . 1]" 1 20 PRO 0.000 0.000 . 0 "[ . 1]" 1 21 ASN 1.570 0.091 10 0 "[ . 1]" 1 22 LEU 1.919 0.153 2 0 "[ . 1]" 1 23 ASN 0.920 0.078 8 0 "[ . 1]" 1 24 GLU 0.973 0.072 9 0 "[ . 1]" 1 25 GLU 0.860 0.051 6 0 "[ . 1]" 1 26 GLN 0.889 0.060 8 0 "[ . 1]" 1 27 ARG 0.988 0.076 5 0 "[ . 1]" 1 28 ASN 0.709 0.152 7 0 "[ . 1]" 1 29 ALA 1.043 0.152 7 0 "[ . 1]" 1 30 PHE 1.874 0.134 7 0 "[ . 1]" 1 31 ILE 1.650 0.134 7 0 "[ . 1]" 1 32 GLN 0.461 0.032 8 0 "[ . 1]" 1 33 SER 0.762 0.063 10 0 "[ . 1]" 1 34 LEU 0.872 0.078 8 0 "[ . 1]" 1 35 LYS 1.116 0.065 10 0 "[ . 1]" 1 36 ASP 0.551 0.063 10 0 "[ . 1]" 1 37 ASP 0.559 0.153 8 0 "[ . 1]" 1 38 PRO 0.053 0.053 10 0 "[ . 1]" 1 39 SER 0.304 0.061 3 0 "[ . 1]" 1 40 GLN 0.231 0.061 3 0 "[ . 1]" 1 41 SER 0.449 0.040 3 0 "[ . 1]" 1 42 ALA 0.360 0.042 3 0 "[ . 1]" 1 43 ASN 0.626 0.062 7 0 "[ . 1]" 1 44 LEU 0.919 0.092 10 0 "[ . 1]" 1 45 LEU 4.498 0.143 4 0 "[ . 1]" 1 46 ALA 3.350 0.143 4 0 "[ . 1]" 1 47 GLU 3.176 0.133 10 0 "[ . 1]" 1 48 ALA 1.087 0.067 5 0 "[ . 1]" 1 49 LYS 2.503 0.066 10 0 "[ . 1]" 1 50 LYS 2.228 0.098 5 0 "[ . 1]" 1 51 LEU 1.116 0.098 5 0 "[ . 1]" 1 52 ASN 6.078 0.295 8 0 "[ . 1]" 1 53 ASP 1.791 0.087 3 0 "[ . 1]" 1 54 ALA 0.798 0.085 4 0 "[ . 1]" 1 55 GLN 1.279 0.125 4 0 "[ . 1]" 1 56 ALA 0.034 0.009 2 0 "[ . 1]" 1 57 PRO 0.097 0.024 6 0 "[ . 1]" 1 58 LYS 0.053 0.018 3 0 "[ . 1]" 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 VAL HA 1 2 ASP H 3.600 . 3.600 3.284 2.151 3.580 . 0 0 "[ . 1]" 1 2 1 1 VAL HB 1 2 ASP H 3.200 . 3.200 2.690 2.040 3.231 0.031 1 0 "[ . 1]" 1 3 1 1 VAL QG 1 2 ASP H 4.700 . 4.700 2.839 1.873 3.507 . 0 0 "[ . 1]" 1 4 1 2 ASP H 1 2 ASP HA 2.800 . 2.800 2.829 2.775 2.907 0.107 3 0 "[ . 1]" 1 5 1 2 ASP H 1 2 ASP QB 3.600 . 3.600 2.407 2.139 2.802 . 0 0 "[ . 1]" 1 6 1 2 ASP HA 1 2 ASP QB 2.400 . 2.400 2.342 2.185 2.484 0.084 4 0 "[ . 1]" 1 7 1 2 ASP HA 1 3 ASN H 3.600 . 3.600 3.104 2.231 3.520 . 0 0 "[ . 1]" 1 8 1 2 ASP QB 1 3 ASN H 2.900 . 2.900 2.567 1.905 2.908 0.008 7 0 "[ . 1]" 1 9 1 3 ASN H 1 3 ASN QB 3.200 . 3.200 2.580 2.064 2.881 . 0 0 "[ . 1]" 1 10 1 3 ASN HA 1 3 ASN QB 2.700 . 2.700 2.353 2.181 2.540 . 0 0 "[ . 1]" 1 11 1 3 ASN HA 1 4 LYS H 3.300 . 3.300 2.847 2.315 3.353 0.053 6 0 "[ . 1]" 1 12 1 3 ASN QB 1 3 ASN HD22 3.300 . 3.300 3.249 3.215 3.314 0.014 9 0 "[ . 1]" 1 13 1 3 ASN QB 1 4 LYS H 4.000 . 4.000 2.946 1.844 3.984 . 0 0 "[ . 1]" 1 14 1 4 LYS H 1 4 LYS HA 2.900 . 2.900 2.891 2.751 2.927 0.027 6 0 "[ . 1]" 1 15 1 4 LYS H 1 4 LYS QD 4.900 . 4.900 3.826 2.466 4.619 . 0 0 "[ . 1]" 1 16 1 4 LYS H 1 4 LYS QG 4.400 . 4.400 3.481 2.015 4.153 . 0 0 "[ . 1]" 1 17 1 4 LYS H 1 5 PHE H 4.500 . 4.500 3.520 2.245 4.436 . 0 0 "[ . 1]" 1 18 1 4 LYS HA 1 4 LYS QG 2.700 . 2.700 2.365 2.035 2.615 . 0 0 "[ . 1]" 1 19 1 4 LYS QD 1 5 PHE H 4.500 . 4.500 4.157 2.341 4.507 0.007 3 0 "[ . 1]" 1 20 1 4 LYS QE 1 4 LYS QG 3.100 . 3.100 2.119 1.933 2.310 . 0 0 "[ . 1]" 1 21 1 5 PHE H 1 5 PHE QB 2.470 . 2.470 2.431 2.220 2.559 0.089 6 0 "[ . 1]" 1 22 1 5 PHE H 1 5 PHE QD 3.500 . 3.500 2.711 1.937 3.511 0.011 1 0 "[ . 1]" 1 23 1 5 PHE HA 1 5 PHE QB 2.580 . 2.580 2.384 2.294 2.486 . 0 0 "[ . 1]" 1 24 1 5 PHE HA 1 5 PHE QD 2.800 . 2.800 2.646 1.950 2.873 0.073 2 0 "[ . 1]" 1 25 1 5 PHE HA 1 6 ASN H 3.100 . 3.100 2.676 2.454 2.809 . 0 0 "[ . 1]" 1 26 1 5 PHE QB 1 5 PHE QD 2.620 . 2.620 2.157 2.123 2.238 . 0 0 "[ . 1]" 1 27 1 5 PHE QB 1 10 GLN H 6.170 . 6.170 4.122 3.492 4.679 . 0 0 "[ . 1]" 1 28 1 5 PHE QB 1 10 GLN QB 7.190 . 7.190 4.525 3.791 5.302 . 0 0 "[ . 1]" 1 29 1 5 PHE QB 1 10 GLN QG 5.620 . 5.620 2.839 1.968 3.449 . 0 0 "[ . 1]" 1 30 1 5 PHE QD 1 35 LYS HA 4.000 . 4.000 4.038 4.011 4.063 0.063 9 0 "[ . 1]" 1 31 1 5 PHE QE 1 34 LEU QB 6.400 . 6.400 4.817 2.922 6.044 . 0 0 "[ . 1]" 1 32 1 5 PHE QE 1 35 LYS H 5.000 . 5.000 4.448 3.370 5.040 0.040 8 0 "[ . 1]" 1 33 1 5 PHE QE 1 35 LYS HA 2.700 . 2.700 2.165 1.857 2.462 . 0 0 "[ . 1]" 1 34 1 5 PHE HZ 1 35 LYS HA 2.800 . 2.800 2.535 2.111 2.816 0.016 4 0 "[ . 1]" 1 35 1 6 ASN H 1 6 ASN QB 3.370 . 3.370 2.612 2.199 3.232 . 0 0 "[ . 1]" 1 36 1 6 ASN H 1 9 GLN HB2 4.000 . 4.000 3.338 2.436 3.917 . 0 0 "[ . 1]" 1 37 1 6 ASN QB 1 6 ASN HD21 3.030 . 3.030 2.206 2.087 2.423 . 0 0 "[ . 1]" 1 38 1 6 ASN QB 1 6 ASN HD22 3.700 . 3.700 3.263 3.215 3.363 . 0 0 "[ . 1]" 1 39 1 6 ASN QB 1 7 LYS H 4.380 . 4.380 2.244 1.919 2.652 . 0 0 "[ . 1]" 1 40 1 7 LYS H 1 7 LYS HA 2.900 . 2.900 2.796 2.742 2.895 . 0 0 "[ . 1]" 1 41 1 7 LYS H 1 7 LYS QB 2.600 . 2.600 2.614 2.569 2.638 0.038 10 0 "[ . 1]" 1 42 1 7 LYS H 1 7 LYS QG 2.700 . 2.700 2.161 1.937 2.697 . 0 0 "[ . 1]" 1 43 1 7 LYS HA 1 7 LYS QB 2.200 . 2.200 2.202 2.167 2.282 0.082 4 0 "[ . 1]" 1 44 1 7 LYS HA 1 7 LYS QD 4.700 . 4.700 3.938 3.517 4.378 . 0 0 "[ . 1]" 1 45 1 7 LYS HA 1 7 LYS QG 3.700 . 3.700 3.115 2.516 3.435 . 0 0 "[ . 1]" 1 46 1 7 LYS QB 1 8 GLU H 3.400 . 3.400 2.940 1.934 3.419 0.019 10 0 "[ . 1]" 1 47 1 7 LYS QB 1 9 GLN H 5.270 . 5.270 4.822 4.176 5.293 0.023 10 0 "[ . 1]" 1 48 1 7 LYS QE 1 7 LYS QG 3.100 . 3.100 2.164 1.959 2.399 . 0 0 "[ . 1]" 1 49 1 8 GLU H 1 8 GLU HA 2.800 . 2.800 2.767 2.738 2.795 . 0 0 "[ . 1]" 1 50 1 8 GLU H 1 8 GLU QB 3.000 . 3.000 2.585 2.431 2.684 . 0 0 "[ . 1]" 1 51 1 8 GLU H 1 8 GLU QG 3.400 . 3.400 2.132 1.947 2.349 . 0 0 "[ . 1]" 1 52 1 8 GLU H 1 9 GLN H 2.900 . 2.900 2.811 2.707 2.900 0.000 2 0 "[ . 1]" 1 53 1 8 GLU HA 1 8 GLU QB 2.300 . 2.300 2.272 2.180 2.336 0.036 10 0 "[ . 1]" 1 54 1 8 GLU HA 1 9 GLN H 3.600 . 3.600 3.512 3.467 3.555 . 0 0 "[ . 1]" 1 55 1 8 GLU HA 1 11 ASN H 3.700 . 3.700 3.583 3.431 3.711 0.011 10 0 "[ . 1]" 1 56 1 8 GLU HA 1 11 ASN QB 4.380 . 4.380 3.009 2.524 4.185 . 0 0 "[ . 1]" 1 57 1 8 GLU HA 1 12 ALA H 4.200 . 4.200 4.119 3.850 4.221 0.021 5 0 "[ . 1]" 1 58 1 9 GLN H 1 9 GLN HA 2.800 . 2.800 2.856 2.800 2.887 0.087 8 0 "[ . 1]" 1 59 1 9 GLN H 1 9 GLN HB2 3.600 . 3.600 2.584 2.230 2.868 . 0 0 "[ . 1]" 1 60 1 9 GLN H 1 10 GLN H 3.500 . 3.500 2.454 2.268 2.697 . 0 0 "[ . 1]" 1 61 1 9 GLN HA 1 9 GLN HB2 2.600 . 2.600 2.478 2.366 2.636 0.036 6 0 "[ . 1]" 1 62 1 9 GLN HA 1 12 ALA MB 4.000 . 4.000 2.693 2.585 2.809 . 0 0 "[ . 1]" 1 63 1 9 GLN HA 1 13 PHE H 4.300 . 4.300 3.964 3.801 4.080 . 0 0 "[ . 1]" 1 64 1 9 GLN HB2 1 9 GLN QG 2.700 . 2.700 2.301 2.134 2.515 . 0 0 "[ . 1]" 1 65 1 9 GLN HB2 1 10 GLN H 4.300 . 4.300 3.969 3.652 4.135 . 0 0 "[ . 1]" 1 66 1 9 GLN HB3 1 9 GLN HE21 4.600 . 4.600 4.178 3.759 4.579 . 0 0 "[ . 1]" 1 67 1 9 GLN HB3 1 10 GLN H 3.200 . 3.200 2.862 2.744 3.013 . 0 0 "[ . 1]" 1 68 1 9 GLN HE22 1 9 GLN QG 3.100 . 3.100 3.197 3.190 3.215 0.115 7 0 "[ . 1]" 1 69 1 9 GLN QG 1 10 GLN H 4.800 . 4.800 4.092 3.626 4.511 . 0 0 "[ . 1]" 1 70 1 9 GLN O 1 13 PHE H 2.000 . 2.000 2.017 2.009 2.030 0.030 9 0 "[ . 1]" 1 71 1 9 GLN O 1 13 PHE N 3.000 2.700 3.000 2.839 2.804 2.891 . 0 0 "[ . 1]" 1 72 1 10 GLN H 1 10 GLN HA 2.800 . 2.800 2.874 2.870 2.882 0.082 10 0 "[ . 1]" 1 73 1 10 GLN H 1 10 GLN QG 3.000 . 3.000 2.792 2.417 3.002 0.002 2 0 "[ . 1]" 1 74 1 10 GLN H 1 11 ASN H 2.700 . 2.700 2.412 2.380 2.457 . 0 0 "[ . 1]" 1 75 1 10 GLN HA 1 10 GLN QG 3.500 . 3.500 2.341 2.126 2.556 . 0 0 "[ . 1]" 1 76 1 10 GLN HA 1 13 PHE H 3.000 . 3.000 3.044 3.031 3.069 0.069 10 0 "[ . 1]" 1 77 1 10 GLN HA 1 13 PHE HB2 3.900 . 3.900 2.495 2.349 2.761 . 0 0 "[ . 1]" 1 78 1 10 GLN HA 1 14 TYR H 3.800 . 3.800 3.738 3.466 3.816 0.016 7 0 "[ . 1]" 1 79 1 10 GLN HE22 1 10 GLN QG 3.100 . 3.100 3.194 3.193 3.195 0.095 3 0 "[ . 1]" 1 80 1 10 GLN QG 1 11 ASN H 4.800 . 4.800 4.416 4.227 4.507 . 0 0 "[ . 1]" 1 81 1 10 GLN QG 1 14 TYR QD 5.900 . 5.900 5.261 4.986 5.672 . 0 0 "[ . 1]" 1 82 1 10 GLN O 1 14 TYR H 2.000 . 2.000 2.051 2.028 2.071 0.071 10 0 "[ . 1]" 1 83 1 10 GLN O 1 14 TYR N 3.000 2.700 3.000 2.989 2.959 3.002 0.002 8 0 "[ . 1]" 1 84 1 11 ASN H 1 11 ASN HA 2.900 . 2.900 2.890 2.878 2.903 0.003 10 0 "[ . 1]" 1 85 1 11 ASN H 1 11 ASN QB 2.900 . 2.900 2.300 2.133 2.915 0.015 5 0 "[ . 1]" 1 86 1 11 ASN H 1 12 ALA H 2.900 . 2.900 2.300 2.222 2.385 . 0 0 "[ . 1]" 1 87 1 11 ASN HA 1 11 ASN QB 2.800 . 2.800 2.454 2.183 2.548 . 0 0 "[ . 1]" 1 88 1 11 ASN HA 1 14 TYR QB 3.800 . 3.800 2.881 2.762 3.113 . 0 0 "[ . 1]" 1 89 1 11 ASN QB 1 11 ASN HD22 3.100 . 3.100 3.198 3.190 3.256 0.156 5 0 "[ . 1]" 1 90 1 11 ASN QB 1 12 ALA H 3.000 . 3.000 2.679 2.518 3.071 0.071 5 0 "[ . 1]" 1 91 1 11 ASN QB 1 12 ALA MB 5.000 . 5.000 3.842 3.718 4.194 . 0 0 "[ . 1]" 1 92 1 11 ASN O 1 15 GLU H 2.000 . 2.000 2.040 2.022 2.051 0.051 8 0 "[ . 1]" 1 93 1 11 ASN O 1 15 GLU N 3.000 2.700 3.000 2.944 2.901 2.975 . 0 0 "[ . 1]" 1 94 1 12 ALA H 1 12 ALA MB 2.600 . 2.600 2.208 2.107 2.258 . 0 0 "[ . 1]" 1 95 1 12 ALA H 1 13 PHE H 2.800 . 2.800 2.479 2.425 2.630 . 0 0 "[ . 1]" 1 96 1 12 ALA HA 1 12 ALA MB 2.500 . 2.500 2.128 2.106 2.135 . 0 0 "[ . 1]" 1 97 1 12 ALA HA 1 13 PHE H 3.500 . 3.500 3.520 3.513 3.538 0.038 5 0 "[ . 1]" 1 98 1 12 ALA HA 1 15 GLU H 3.800 . 3.800 3.358 3.290 3.489 . 0 0 "[ . 1]" 1 99 1 12 ALA HA 1 15 GLU QB 4.150 . 4.150 2.243 2.141 2.514 . 0 0 "[ . 1]" 1 100 1 12 ALA HA 1 45 LEU QD 3.400 . 3.400 1.805 1.779 1.869 0.021 1 0 "[ . 1]" 1 101 1 12 ALA MB 1 13 PHE H 2.700 . 2.700 2.591 2.515 2.676 . 0 0 "[ . 1]" 1 102 1 12 ALA MB 1 45 LEU HB2 5.000 . 5.000 2.797 2.599 3.265 . 0 0 "[ . 1]" 1 103 1 12 ALA O 1 16 ILE H 2.000 . 2.000 2.007 1.985 2.020 0.020 6 0 "[ . 1]" 1 104 1 12 ALA O 1 16 ILE N 3.000 2.700 3.000 2.848 2.777 2.915 . 0 0 "[ . 1]" 1 105 1 13 PHE H 1 13 PHE HA 2.800 . 2.800 2.784 2.777 2.806 0.006 10 0 "[ . 1]" 1 106 1 13 PHE H 1 13 PHE HB2 3.000 . 3.000 2.319 2.288 2.367 . 0 0 "[ . 1]" 1 107 1 13 PHE H 1 13 PHE HB3 3.000 . 3.000 2.719 2.688 2.752 . 0 0 "[ . 1]" 1 108 1 13 PHE H 1 13 PHE QD 4.000 . 4.000 4.088 4.069 4.102 0.102 10 0 "[ . 1]" 1 109 1 13 PHE H 1 14 TYR QB 5.300 . 5.300 4.546 4.402 4.845 . 0 0 "[ . 1]" 1 110 1 13 PHE HA 1 13 PHE HB2 3.000 . 3.000 2.548 2.533 2.563 . 0 0 "[ . 1]" 1 111 1 13 PHE HA 1 13 PHE HB3 3.000 . 3.000 3.003 3.000 3.006 0.006 3 0 "[ . 1]" 1 112 1 13 PHE HA 1 13 PHE QD 3.100 . 3.100 3.047 2.992 3.071 . 0 0 "[ . 1]" 1 113 1 13 PHE HA 1 13 PHE QE 4.500 . 4.500 4.552 4.546 4.562 0.062 6 0 "[ . 1]" 1 114 1 13 PHE HA 1 14 TYR H 3.400 . 3.400 3.530 3.522 3.534 0.134 10 0 "[ . 1]" 1 115 1 13 PHE HA 1 16 ILE H 3.700 . 3.700 3.450 3.402 3.490 . 0 0 "[ . 1]" 1 116 1 13 PHE HA 1 16 ILE HB 2.800 . 2.800 2.606 2.422 2.736 . 0 0 "[ . 1]" 1 117 1 13 PHE HA 1 16 ILE QG 5.500 . 5.500 4.276 3.358 4.571 . 0 0 "[ . 1]" 1 118 1 13 PHE HA 1 16 ILE MG 4.300 . 4.300 3.599 3.330 3.785 . 0 0 "[ . 1]" 1 119 1 13 PHE HA 1 17 LEU H 4.200 . 4.200 4.117 4.010 4.182 . 0 0 "[ . 1]" 1 120 1 13 PHE HA 1 34 LEU QD 4.800 . 4.800 3.475 2.285 4.625 . 0 0 "[ . 1]" 1 121 1 13 PHE HB2 1 13 PHE QD 2.800 . 2.800 2.275 2.254 2.312 . 0 0 "[ . 1]" 1 122 1 13 PHE HB2 1 14 TYR H 4.300 . 4.300 3.610 3.551 3.655 . 0 0 "[ . 1]" 1 123 1 13 PHE HB3 1 13 PHE QD 2.800 . 2.800 2.491 2.415 2.550 . 0 0 "[ . 1]" 1 124 1 13 PHE HB3 1 13 PHE QE 4.600 . 4.600 4.423 4.403 4.440 . 0 0 "[ . 1]" 1 125 1 13 PHE HB3 1 14 TYR H 4.300 . 4.300 2.369 2.303 2.415 . 0 0 "[ . 1]" 1 126 1 13 PHE HB3 1 34 LEU QD 5.200 . 5.200 4.421 3.571 5.209 0.009 6 0 "[ . 1]" 1 127 1 13 PHE QD 1 14 TYR H 3.400 . 3.400 3.451 3.442 3.464 0.064 10 0 "[ . 1]" 1 128 1 13 PHE QD 1 14 TYR HA 4.200 . 4.200 3.046 2.991 3.110 . 0 0 "[ . 1]" 1 129 1 13 PHE QD 1 14 TYR QB 5.400 . 5.400 4.535 4.424 4.644 . 0 0 "[ . 1]" 1 130 1 13 PHE QD 1 16 ILE MG 5.100 . 5.100 4.255 4.080 4.405 . 0 0 "[ . 1]" 1 131 1 13 PHE QD 1 31 ILE QG 5.720 . 5.720 4.087 3.675 4.701 . 0 0 "[ . 1]" 1 132 1 13 PHE QD 1 31 ILE MG 5.800 . 5.800 3.504 3.167 3.656 . 0 0 "[ . 1]" 1 133 1 13 PHE QD 1 34 LEU QB 4.260 . 4.260 3.978 2.971 4.279 0.019 8 0 "[ . 1]" 1 134 1 13 PHE QD 1 34 LEU HG 4.200 . 4.200 3.927 3.532 4.203 0.003 10 0 "[ . 1]" 1 135 1 13 PHE QE 1 16 ILE MG 5.100 . 5.100 4.370 4.261 4.494 . 0 0 "[ . 1]" 1 136 1 13 PHE QE 1 17 LEU QB 4.710 . 4.710 3.934 3.805 4.087 . 0 0 "[ . 1]" 1 137 1 13 PHE QE 1 31 ILE HB 6.100 . 6.100 4.517 4.341 4.722 . 0 0 "[ . 1]" 1 138 1 13 PHE QE 1 34 LEU QB 5.950 . 5.950 4.488 3.517 5.794 . 0 0 "[ . 1]" 1 139 1 13 PHE QE 1 34 LEU HG 5.600 . 5.600 5.326 4.939 5.614 0.014 9 0 "[ . 1]" 1 140 1 13 PHE HZ 1 16 ILE MG 5.100 . 5.100 5.129 5.113 5.146 0.046 10 0 "[ . 1]" 1 141 1 13 PHE HZ 1 17 LEU QD 4.000 . 4.000 3.595 3.451 3.665 . 0 0 "[ . 1]" 1 142 1 13 PHE HZ 1 31 ILE QG 3.930 . 3.930 3.344 3.047 3.578 . 0 0 "[ . 1]" 1 143 1 13 PHE HZ 1 31 ILE MG 4.500 . 4.500 2.080 1.906 2.845 . 0 0 "[ . 1]" 1 144 1 13 PHE O 1 17 LEU H 2.000 . 2.000 1.834 1.791 1.878 0.009 2 0 "[ . 1]" 1 145 1 13 PHE O 1 17 LEU N 3.000 2.700 3.000 2.744 2.702 2.779 . 0 0 "[ . 1]" 1 146 1 14 TYR H 1 14 TYR HA 2.900 . 2.900 2.825 2.814 2.836 . 0 0 "[ . 1]" 1 147 1 14 TYR H 1 14 TYR QB 2.700 . 2.700 2.214 2.082 2.570 . 0 0 "[ . 1]" 1 148 1 14 TYR H 1 14 TYR QD 3.000 . 3.000 2.952 2.854 3.014 0.014 1 0 "[ . 1]" 1 149 1 14 TYR H 1 15 GLU H 3.000 . 3.000 2.618 2.584 2.666 . 0 0 "[ . 1]" 1 150 1 14 TYR HA 1 14 TYR QD 2.600 . 2.600 2.459 2.060 2.606 0.006 2 0 "[ . 1]" 1 151 1 14 TYR HA 1 16 ILE H 4.300 . 4.300 4.122 4.044 4.258 . 0 0 "[ . 1]" 1 152 1 14 TYR HA 1 17 LEU H 3.800 . 3.800 3.085 3.023 3.135 . 0 0 "[ . 1]" 1 153 1 14 TYR HA 1 17 LEU QB 4.380 . 4.380 2.104 1.983 2.256 . 0 0 "[ . 1]" 1 154 1 14 TYR HA 1 18 HIS H 4.300 . 4.300 4.361 4.354 4.370 0.070 6 0 "[ . 1]" 1 155 1 14 TYR QB 1 14 TYR QD 2.600 . 2.600 2.172 2.137 2.244 . 0 0 "[ . 1]" 1 156 1 14 TYR QB 1 15 GLU H 3.500 . 3.500 2.681 2.506 2.795 . 0 0 "[ . 1]" 1 157 1 14 TYR QD 1 15 GLU H 5.000 . 5.000 4.529 4.270 4.634 . 0 0 "[ . 1]" 1 158 1 15 GLU H 1 15 GLU HA 2.800 . 2.800 2.798 2.792 2.808 0.008 10 0 "[ . 1]" 1 159 1 15 GLU H 1 15 GLU QB 2.690 . 2.690 2.134 2.050 2.327 . 0 0 "[ . 1]" 1 160 1 15 GLU H 1 16 ILE H 2.700 . 2.700 2.643 2.583 2.680 . 0 0 "[ . 1]" 1 161 1 15 GLU HA 1 16 ILE H 3.500 . 3.500 3.502 3.481 3.519 0.019 5 0 "[ . 1]" 1 162 1 15 GLU HA 1 18 HIS H 3.800 . 3.800 3.704 3.643 3.735 . 0 0 "[ . 1]" 1 163 1 15 GLU HA 1 18 HIS HB3 3.200 . 3.200 3.196 3.137 3.217 0.017 4 0 "[ . 1]" 1 164 1 15 GLU QB 1 16 ILE H 3.700 . 3.700 2.713 2.587 2.800 . 0 0 "[ . 1]" 1 165 1 15 GLU QB 1 45 LEU QD 6.800 . 6.800 1.949 1.801 2.126 . 0 0 "[ . 1]" 1 166 1 16 ILE H 1 16 ILE HA 2.800 . 2.800 2.844 2.838 2.849 0.049 2 0 "[ . 1]" 1 167 1 16 ILE H 1 16 ILE MD 4.600 . 4.600 3.336 2.714 4.067 . 0 0 "[ . 1]" 1 168 1 16 ILE H 1 16 ILE QG 3.250 . 3.250 3.095 2.763 3.258 0.008 8 0 "[ . 1]" 1 169 1 16 ILE H 1 16 ILE MG 4.200 . 4.200 3.508 3.477 3.564 . 0 0 "[ . 1]" 1 170 1 16 ILE H 1 17 LEU H 3.000 . 3.000 2.481 2.457 2.506 . 0 0 "[ . 1]" 1 171 1 16 ILE HA 1 16 ILE HB 3.000 . 3.000 2.949 2.939 2.970 . 0 0 "[ . 1]" 1 172 1 16 ILE HA 1 16 ILE MD 4.300 . 4.300 3.332 2.215 3.692 . 0 0 "[ . 1]" 1 173 1 16 ILE HA 1 16 ILE QG 2.470 . 2.470 2.170 2.035 2.490 0.020 9 0 "[ . 1]" 1 174 1 16 ILE HA 1 16 ILE MG 3.700 . 3.700 2.733 2.666 2.769 . 0 0 "[ . 1]" 1 175 1 16 ILE HA 1 17 LEU H 3.800 . 3.800 3.527 3.519 3.532 . 0 0 "[ . 1]" 1 176 1 16 ILE HA 1 19 LEU H 4.000 . 4.000 3.626 3.583 3.666 . 0 0 "[ . 1]" 1 177 1 16 ILE HA 1 19 LEU QD 4.200 . 4.200 1.850 1.783 2.026 0.017 10 0 "[ . 1]" 1 178 1 16 ILE HA 1 19 LEU HG 3.000 . 3.000 2.253 2.172 2.556 . 0 0 "[ . 1]" 1 179 1 16 ILE HB 1 16 ILE MD 3.700 . 3.700 2.378 2.080 3.218 . 0 0 "[ . 1]" 1 180 1 16 ILE HB 1 17 LEU H 2.800 . 2.800 2.821 2.744 2.839 0.039 8 0 "[ . 1]" 1 181 1 16 ILE QG 1 27 ARG HA 5.610 . 5.610 4.571 4.149 5.258 . 0 0 "[ . 1]" 1 182 1 16 ILE QG 1 31 ILE HA 5.610 . 5.610 5.308 4.527 5.630 0.020 8 0 "[ . 1]" 1 183 1 16 ILE MG 1 17 LEU H 3.400 . 3.400 2.798 2.685 2.939 . 0 0 "[ . 1]" 1 184 1 16 ILE MG 1 17 LEU HA 4.200 . 4.200 3.024 2.961 3.123 . 0 0 "[ . 1]" 1 185 1 16 ILE MG 1 17 LEU QD 6.000 . 6.000 3.322 3.202 3.503 . 0 0 "[ . 1]" 1 186 1 16 ILE MG 1 27 ARG HA 4.900 . 4.900 3.299 3.054 3.522 . 0 0 "[ . 1]" 1 187 1 16 ILE MG 1 31 ILE H 4.500 . 4.500 3.773 3.491 4.068 . 0 0 "[ . 1]" 1 188 1 17 LEU H 1 17 LEU HA 2.800 . 2.800 2.816 2.807 2.822 0.022 9 0 "[ . 1]" 1 189 1 17 LEU H 1 17 LEU QB 3.140 . 3.140 2.111 2.099 2.143 . 0 0 "[ . 1]" 1 190 1 17 LEU H 1 17 LEU QD 4.900 . 4.900 3.472 3.425 3.492 . 0 0 "[ . 1]" 1 191 1 17 LEU H 1 17 LEU HG 3.100 . 3.100 3.081 2.962 3.116 0.016 10 0 "[ . 1]" 1 192 1 17 LEU H 1 18 HIS H 3.000 . 3.000 2.632 2.616 2.647 . 0 0 "[ . 1]" 1 193 1 17 LEU HA 1 17 LEU QD 2.900 . 2.900 1.981 1.942 2.026 . 0 0 "[ . 1]" 1 194 1 17 LEU HA 1 17 LEU HG 2.900 . 2.900 2.792 2.706 2.853 . 0 0 "[ . 1]" 1 195 1 17 LEU HA 1 18 HIS H 3.500 . 3.500 3.416 3.403 3.430 . 0 0 "[ . 1]" 1 196 1 17 LEU HA 1 27 ARG QD 3.500 . 3.500 2.735 2.385 3.132 . 0 0 "[ . 1]" 1 197 1 17 LEU HA 1 27 ARG QG 4.700 . 4.700 3.808 3.660 3.974 . 0 0 "[ . 1]" 1 198 1 17 LEU QB 1 17 LEU QD 2.900 . 2.900 1.930 1.918 1.951 . 0 0 "[ . 1]" 1 199 1 17 LEU QB 1 18 HIS H 3.810 . 3.810 3.129 3.092 3.167 . 0 0 "[ . 1]" 1 200 1 17 LEU QD 1 27 ARG QD 5.000 . 5.000 2.714 1.909 3.663 . 0 0 "[ . 1]" 1 201 1 18 HIS H 1 18 HIS HB2 3.000 . 3.000 2.671 2.642 2.713 . 0 0 "[ . 1]" 1 202 1 18 HIS H 1 18 HIS HB3 3.200 . 3.200 2.624 2.528 2.716 . 0 0 "[ . 1]" 1 203 1 18 HIS H 1 27 ARG QD 5.300 . 5.300 5.270 5.146 5.337 0.037 6 0 "[ . 1]" 1 204 1 18 HIS HA 1 19 LEU H 3.500 . 3.500 3.298 3.235 3.410 . 0 0 "[ . 1]" 1 205 1 18 HIS HB2 1 19 LEU H 4.400 . 4.400 4.411 4.338 4.429 0.029 2 0 "[ . 1]" 1 206 1 18 HIS HB3 1 19 LEU H 4.600 . 4.600 3.672 3.430 3.783 . 0 0 "[ . 1]" 1 207 1 19 LEU H 1 19 LEU HA 2.800 . 2.800 2.854 2.827 2.862 0.062 2 0 "[ . 1]" 1 208 1 19 LEU H 1 19 LEU HB2 3.500 . 3.500 2.960 2.949 2.972 . 0 0 "[ . 1]" 1 209 1 19 LEU H 1 19 LEU QD 4.940 . 4.940 2.837 2.760 2.878 . 0 0 "[ . 1]" 1 210 1 19 LEU H 1 19 LEU HG 2.600 . 2.600 1.815 1.794 1.851 0.006 3 0 "[ . 1]" 1 211 1 19 LEU H 1 27 ARG QG 6.510 . 6.510 5.042 4.449 5.487 . 0 0 "[ . 1]" 1 212 1 19 LEU HA 1 19 LEU HG 3.300 . 3.300 3.102 3.028 3.160 . 0 0 "[ . 1]" 1 213 1 19 LEU HA 1 20 PRO QD 2.600 . 2.600 1.957 1.807 1.987 . 0 0 "[ . 1]" 1 214 1 19 LEU QB 1 27 ARG QB 6.050 . 6.050 4.915 4.663 5.048 . 0 0 "[ . 1]" 1 215 1 19 LEU HB2 1 19 LEU HG 2.800 . 2.800 2.730 2.681 2.761 . 0 0 "[ . 1]" 1 216 1 19 LEU HB2 1 52 ASN HB2 4.800 . 4.800 4.060 3.653 4.334 . 0 0 "[ . 1]" 1 217 1 19 LEU HB3 1 19 LEU HG 2.800 . 2.800 2.911 2.896 2.933 0.133 9 0 "[ . 1]" 1 218 1 19 LEU HB3 1 52 ASN HB2 4.300 . 4.300 3.159 2.833 3.566 . 0 0 "[ . 1]" 1 219 1 19 LEU QD 1 27 ARG HB3 4.900 . 4.900 4.937 4.863 4.976 0.076 5 0 "[ . 1]" 1 220 1 19 LEU QD 1 48 ALA MB 5.800 . 5.800 2.375 2.165 2.675 . 0 0 "[ . 1]" 1 221 1 19 LEU QD 1 49 LYS H 5.610 . 5.610 4.118 4.014 4.198 . 0 0 "[ . 1]" 1 222 1 19 LEU QD 1 49 LYS HA 4.940 . 4.940 2.873 2.610 3.026 . 0 0 "[ . 1]" 1 223 1 19 LEU QD 1 52 ASN H 5.610 . 5.610 3.962 3.822 4.080 . 0 0 "[ . 1]" 1 224 1 19 LEU QD 1 52 ASN HB2 4.600 . 4.600 2.551 2.441 2.712 . 0 0 "[ . 1]" 1 225 1 19 LEU QD 1 52 ASN HD22 6.060 . 6.060 3.513 3.316 4.143 . 0 0 "[ . 1]" 1 226 1 20 PRO HA 1 22 LEU H 5.000 . 5.000 3.853 3.761 4.007 . 0 0 "[ . 1]" 1 227 1 20 PRO QD 1 21 ASN H 4.260 . 4.260 2.473 2.301 2.575 . 0 0 "[ . 1]" 1 228 1 21 ASN H 1 21 ASN HA 2.900 . 2.900 2.931 2.926 2.934 0.034 3 0 "[ . 1]" 1 229 1 21 ASN H 1 21 ASN QB 3.500 . 3.500 2.884 2.669 3.064 . 0 0 "[ . 1]" 1 230 1 21 ASN H 1 21 ASN HD21 4.600 . 4.600 3.826 3.312 4.461 . 0 0 "[ . 1]" 1 231 1 21 ASN H 1 22 LEU H 2.700 . 2.700 2.760 2.726 2.781 0.081 1 0 "[ . 1]" 1 232 1 21 ASN HA 1 21 ASN QB 2.600 . 2.600 2.205 2.158 2.286 . 0 0 "[ . 1]" 1 233 1 21 ASN HA 1 22 LEU H 2.800 . 2.800 2.848 2.816 2.891 0.091 10 0 "[ . 1]" 1 234 1 21 ASN QB 1 52 ASN HD22 4.300 . 4.300 3.611 2.376 4.205 . 0 0 "[ . 1]" 1 235 1 21 ASN HD21 1 56 ALA MB 3.000 . 3.000 2.697 1.967 3.005 0.005 7 0 "[ . 1]" 1 236 1 21 ASN HD22 1 52 ASN HD21 4.100 . 4.100 3.871 3.018 4.122 0.022 9 0 "[ . 1]" 1 237 1 21 ASN HD22 1 52 ASN HD22 4.000 . 4.000 3.738 3.275 4.011 0.011 4 0 "[ . 1]" 1 238 1 21 ASN HD22 1 56 ALA MB 3.200 . 3.200 2.821 2.116 3.209 0.009 2 0 "[ . 1]" 1 239 1 21 ASN HD22 1 57 PRO QD 3.900 . 3.900 3.875 3.561 3.924 0.024 6 0 "[ . 1]" 1 240 1 22 LEU H 1 22 LEU HA 3.000 . 3.000 2.935 2.921 2.951 . 0 0 "[ . 1]" 1 241 1 22 LEU H 1 22 LEU QB 3.700 . 3.700 2.292 2.196 2.363 . 0 0 "[ . 1]" 1 242 1 22 LEU H 1 22 LEU HG 4.300 . 4.300 4.344 4.144 4.453 0.153 2 0 "[ . 1]" 1 243 1 22 LEU HA 1 22 LEU QB 2.600 . 2.600 2.394 2.211 2.519 . 0 0 "[ . 1]" 1 244 1 22 LEU HA 1 23 ASN H 2.600 . 2.600 2.287 2.206 2.439 . 0 0 "[ . 1]" 1 245 1 22 LEU HA 1 55 GLN HE21 4.800 . 4.800 3.489 2.082 4.114 . 0 0 "[ . 1]" 1 246 1 22 LEU QB 1 23 ASN H 3.700 . 3.700 3.287 2.792 3.569 . 0 0 "[ . 1]" 1 247 1 22 LEU QB 1 52 ASN HB2 5.610 . 5.610 3.514 2.366 3.984 . 0 0 "[ . 1]" 1 248 1 22 LEU QD 1 23 ASN H 4.400 . 4.400 2.847 1.941 3.297 . 0 0 "[ . 1]" 1 249 1 22 LEU QD 1 52 ASN HA 4.600 . 4.600 2.962 2.189 4.570 . 0 0 "[ . 1]" 1 250 1 22 LEU QD 1 52 ASN HB2 4.600 . 4.600 2.363 1.829 3.363 . 0 0 "[ . 1]" 1 251 1 22 LEU HG 1 23 ASN H 2.400 . 2.400 2.361 2.176 2.430 0.030 10 0 "[ . 1]" 1 252 1 23 ASN H 1 23 ASN HA 3.000 . 3.000 2.933 2.906 2.948 . 0 0 "[ . 1]" 1 253 1 23 ASN H 1 23 ASN QB 3.590 . 3.590 2.522 2.242 2.929 . 0 0 "[ . 1]" 1 254 1 23 ASN H 1 26 GLN QB 5.050 . 5.050 3.017 2.354 4.301 . 0 0 "[ . 1]" 1 255 1 23 ASN H 1 55 GLN HE21 4.100 . 4.100 4.036 3.750 4.156 0.056 9 0 "[ . 1]" 1 256 1 23 ASN HA 1 24 GLU H 3.800 . 3.800 2.286 2.204 2.366 . 0 0 "[ . 1]" 1 257 1 23 ASN QB 1 23 ASN HD22 3.140 . 3.140 3.202 3.198 3.218 0.078 8 0 "[ . 1]" 1 258 1 23 ASN QB 1 24 GLU H 4.710 . 4.710 2.934 2.622 3.352 . 0 0 "[ . 1]" 1 259 1 24 GLU H 1 24 GLU HA 2.700 . 2.700 2.746 2.719 2.772 0.072 9 0 "[ . 1]" 1 260 1 24 GLU H 1 24 GLU QB 2.900 . 2.900 2.345 2.041 2.651 . 0 0 "[ . 1]" 1 261 1 24 GLU H 1 24 GLU QG 3.800 . 3.800 2.781 1.971 3.796 . 0 0 "[ . 1]" 1 262 1 24 GLU H 1 25 GLU H 3.300 . 3.300 2.861 2.772 2.936 . 0 0 "[ . 1]" 1 263 1 24 GLU HA 1 24 GLU QG 3.700 . 3.700 2.705 2.087 3.360 . 0 0 "[ . 1]" 1 264 1 24 GLU HA 1 25 GLU H 3.500 . 3.500 3.535 3.507 3.550 0.050 5 0 "[ . 1]" 1 265 1 24 GLU HA 1 28 ASN QB 5.610 . 5.610 4.381 3.779 4.721 . 0 0 "[ . 1]" 1 266 1 24 GLU QB 1 25 GLU H 4.040 . 4.040 2.847 2.391 3.469 . 0 0 "[ . 1]" 1 267 1 24 GLU QG 1 25 GLU H 4.710 . 4.710 3.310 1.930 4.405 . 0 0 "[ . 1]" 1 268 1 24 GLU O 1 28 ASN H 2.000 . 2.000 1.877 1.779 2.002 0.021 7 0 "[ . 1]" 1 269 1 24 GLU O 1 28 ASN N 3.000 2.700 3.000 2.694 2.673 2.769 0.027 3 0 "[ . 1]" 1 270 1 25 GLU H 1 25 GLU HA 2.800 . 2.800 2.774 2.745 2.803 0.003 2 0 "[ . 1]" 1 271 1 25 GLU H 1 25 GLU QB 2.920 . 2.920 2.275 2.119 2.611 . 0 0 "[ . 1]" 1 272 1 25 GLU H 1 26 GLN H 3.100 . 3.100 2.866 2.766 3.139 0.039 9 0 "[ . 1]" 1 273 1 25 GLU HA 1 25 GLU QG 2.800 . 2.800 2.359 2.123 2.739 . 0 0 "[ . 1]" 1 274 1 25 GLU HA 1 27 ARG H 4.900 . 4.900 4.782 4.404 4.911 0.011 4 0 "[ . 1]" 1 275 1 25 GLU HA 1 28 ASN H 3.800 . 3.800 3.727 3.455 3.849 0.049 7 0 "[ . 1]" 1 276 1 25 GLU HA 1 28 ASN QB 3.930 . 3.930 2.961 2.490 3.962 0.032 7 0 "[ . 1]" 1 277 1 25 GLU HA 1 28 ASN HD21 4.500 . 4.500 3.421 2.218 4.543 0.043 7 0 "[ . 1]" 1 278 1 25 GLU QB 1 26 GLN H 3.370 . 3.370 2.394 1.891 2.624 . 0 0 "[ . 1]" 1 279 1 25 GLU QG 1 26 GLN H 5.100 . 5.100 4.043 3.316 4.470 . 0 0 "[ . 1]" 1 280 1 25 GLU O 1 29 ALA H 2.000 . 2.000 2.017 1.933 2.051 0.051 6 0 "[ . 1]" 1 281 1 25 GLU O 1 29 ALA N 3.000 2.700 3.000 2.968 2.883 3.027 0.027 6 0 "[ . 1]" 1 282 1 26 GLN H 1 26 GLN HA 2.800 . 2.800 2.832 2.734 2.857 0.057 3 0 "[ . 1]" 1 283 1 26 GLN H 1 26 GLN QB 3.000 . 3.000 2.309 2.091 2.768 . 0 0 "[ . 1]" 1 284 1 26 GLN HA 1 26 GLN QG 3.500 . 3.500 2.356 2.028 3.354 . 0 0 "[ . 1]" 1 285 1 26 GLN HA 1 29 ALA H 3.400 . 3.400 3.438 3.423 3.460 0.060 8 0 "[ . 1]" 1 286 1 26 GLN HA 1 29 ALA MB 3.800 . 3.800 2.704 2.389 2.994 . 0 0 "[ . 1]" 1 287 1 26 GLN QB 1 26 GLN HE22 4.380 . 4.380 3.415 3.151 3.696 . 0 0 "[ . 1]" 1 288 1 26 GLN QB 1 27 ARG H 4.260 . 4.260 2.567 2.379 3.250 . 0 0 "[ . 1]" 1 289 1 26 GLN QB 1 51 LEU QD 6.010 . 6.010 3.506 2.492 4.237 . 0 0 "[ . 1]" 1 290 1 26 GLN HE21 1 52 ASN HA 4.700 . 4.700 4.522 4.339 4.709 0.009 9 0 "[ . 1]" 1 291 1 26 GLN HE21 1 55 GLN HE21 3.100 . 3.100 2.332 1.976 2.923 . 0 0 "[ . 1]" 1 292 1 26 GLN HE21 1 55 GLN QG 4.500 . 4.500 3.884 3.534 4.519 0.019 8 0 "[ . 1]" 1 293 1 26 GLN HE22 1 55 GLN HE21 3.100 . 3.100 2.527 2.178 2.924 . 0 0 "[ . 1]" 1 294 1 26 GLN QG 1 27 ARG H 4.500 . 4.500 3.925 2.204 4.528 0.028 6 0 "[ . 1]" 1 295 1 26 GLN O 1 30 PHE H 2.000 . 2.000 1.945 1.837 2.013 0.013 10 0 "[ . 1]" 1 296 1 26 GLN O 1 30 PHE N 3.000 2.700 3.000 2.843 2.723 2.966 . 0 0 "[ . 1]" 1 297 1 27 ARG H 1 27 ARG HB3 2.800 . 2.800 2.771 2.573 2.874 0.074 10 0 "[ . 1]" 1 298 1 27 ARG HA 1 27 ARG HB2 2.900 . 2.900 2.581 2.473 2.649 . 0 0 "[ . 1]" 1 299 1 27 ARG HA 1 27 ARG QG 3.300 . 3.300 2.293 2.198 2.369 . 0 0 "[ . 1]" 1 300 1 27 ARG HA 1 30 PHE QB 4.150 . 4.150 2.523 2.315 2.801 . 0 0 "[ . 1]" 1 301 1 27 ARG HA 1 31 ILE H 4.000 . 4.000 3.778 3.608 4.007 0.007 10 0 "[ . 1]" 1 302 1 27 ARG HB2 1 27 ARG QD 3.900 . 3.900 2.739 2.055 3.561 . 0 0 "[ . 1]" 1 303 1 27 ARG HB2 1 28 ASN H 4.000 . 4.000 3.843 3.682 4.009 0.009 1 0 "[ . 1]" 1 304 1 27 ARG HB3 1 27 ARG QD 3.300 . 3.300 2.759 2.255 3.210 . 0 0 "[ . 1]" 1 305 1 27 ARG HB3 1 28 ASN H 3.200 . 3.200 2.896 2.790 3.128 . 0 0 "[ . 1]" 1 306 1 27 ARG HB3 1 28 ASN QB 5.720 . 5.720 4.279 3.985 4.665 . 0 0 "[ . 1]" 1 307 1 27 ARG QD 1 27 ARG HE 2.700 . 2.700 2.313 2.207 2.474 . 0 0 "[ . 1]" 1 308 1 27 ARG QD 1 27 ARG QG 2.400 . 2.400 1.994 1.947 2.033 . 0 0 "[ . 1]" 1 309 1 27 ARG QG 1 28 ASN H 4.600 . 4.600 4.190 3.894 4.555 . 0 0 "[ . 1]" 1 310 1 27 ARG O 1 31 ILE H 2.000 . 2.000 2.012 1.952 2.041 0.041 7 0 "[ . 1]" 1 311 1 27 ARG O 1 31 ILE N 3.000 2.700 3.000 2.959 2.907 2.990 . 0 0 "[ . 1]" 1 312 1 28 ASN H 1 28 ASN HA 2.900 . 2.900 2.862 2.845 2.872 . 0 0 "[ . 1]" 1 313 1 28 ASN H 1 28 ASN QB 2.470 . 2.470 2.267 2.135 2.502 0.032 6 0 "[ . 1]" 1 314 1 28 ASN H 1 29 ALA H 2.900 . 2.900 2.552 2.471 2.624 . 0 0 "[ . 1]" 1 315 1 28 ASN HA 1 30 PHE H 4.800 . 4.800 4.221 4.110 4.364 . 0 0 "[ . 1]" 1 316 1 28 ASN HA 1 31 ILE HB 3.200 . 3.200 2.813 2.661 2.960 . 0 0 "[ . 1]" 1 317 1 28 ASN QB 1 29 ALA H 3.140 . 3.140 2.625 2.331 3.292 0.152 7 0 "[ . 1]" 1 318 1 28 ASN O 1 32 GLN H 2.000 . 2.000 1.854 1.788 1.961 0.012 7 0 "[ . 1]" 1 319 1 28 ASN O 1 32 GLN N 3.000 2.700 3.000 2.795 2.714 2.913 . 0 0 "[ . 1]" 1 320 1 29 ALA H 1 29 ALA HA 2.800 . 2.800 2.799 2.788 2.806 0.006 8 0 "[ . 1]" 1 321 1 29 ALA H 1 29 ALA MB 2.800 . 2.800 2.129 2.067 2.199 . 0 0 "[ . 1]" 1 322 1 29 ALA H 1 30 PHE H 2.800 . 2.800 2.657 2.598 2.743 . 0 0 "[ . 1]" 1 323 1 29 ALA HA 1 29 ALA MB 2.500 . 2.500 2.108 2.097 2.123 . 0 0 "[ . 1]" 1 324 1 29 ALA HA 1 32 GLN QG 4.300 . 4.300 4.301 4.271 4.311 0.011 6 0 "[ . 1]" 1 325 1 29 ALA MB 1 30 PHE H 3.300 . 3.300 2.708 2.637 2.765 . 0 0 "[ . 1]" 1 326 1 29 ALA O 1 33 SER H 2.000 . 2.000 1.977 1.878 2.020 0.020 10 0 "[ . 1]" 1 327 1 29 ALA O 1 33 SER N 3.000 2.700 3.000 2.844 2.774 2.899 . 0 0 "[ . 1]" 1 328 1 30 PHE H 1 30 PHE HA 2.800 . 2.800 2.837 2.807 2.846 0.046 5 0 "[ . 1]" 1 329 1 30 PHE H 1 30 PHE HB2 3.600 . 3.600 2.200 2.190 2.226 . 0 0 "[ . 1]" 1 330 1 30 PHE H 1 30 PHE HB3 3.600 . 3.600 3.497 3.489 3.512 . 0 0 "[ . 1]" 1 331 1 30 PHE H 1 31 ILE H 3.000 . 3.000 2.714 2.677 2.802 . 0 0 "[ . 1]" 1 332 1 30 PHE H 1 32 GLN H 4.900 . 4.900 4.082 3.915 4.255 . 0 0 "[ . 1]" 1 333 1 30 PHE HA 1 30 PHE HB3 3.000 . 3.000 2.632 2.630 2.633 . 0 0 "[ . 1]" 1 334 1 30 PHE HA 1 31 ILE H 3.700 . 3.700 3.561 3.556 3.566 . 0 0 "[ . 1]" 1 335 1 30 PHE HA 1 33 SER H 3.800 . 3.800 3.635 3.182 3.816 0.016 8 0 "[ . 1]" 1 336 1 30 PHE HA 1 34 LEU H 4.000 . 4.000 3.893 3.689 4.017 0.017 5 0 "[ . 1]" 1 337 1 30 PHE HB2 1 31 ILE H 3.500 . 3.500 2.495 2.465 2.541 . 0 0 "[ . 1]" 1 338 1 30 PHE HB2 1 48 ALA MB 4.600 . 4.600 3.794 3.623 3.981 . 0 0 "[ . 1]" 1 339 1 30 PHE HB3 1 31 ILE H 2.900 . 2.900 3.010 2.991 3.034 0.134 7 0 "[ . 1]" 1 340 1 30 PHE QD 1 44 LEU HB2 4.200 . 4.200 3.677 3.108 4.171 . 0 0 "[ . 1]" 1 341 1 30 PHE QD 1 44 LEU QD 6.510 . 6.510 2.510 1.876 3.722 . 0 0 "[ . 1]" 1 342 1 30 PHE QD 1 47 GLU QB 5.300 . 5.300 4.170 3.887 4.499 . 0 0 "[ . 1]" 1 343 1 30 PHE QD 1 48 ALA HA 5.000 . 5.000 3.869 3.739 4.159 . 0 0 "[ . 1]" 1 344 1 30 PHE QD 1 48 ALA MB 4.300 . 4.300 2.623 2.381 2.759 . 0 0 "[ . 1]" 1 345 1 30 PHE HZ 1 47 GLU QB 2.700 . 2.700 2.593 2.428 2.713 0.013 2 0 "[ . 1]" 1 346 1 30 PHE HZ 1 47 GLU QG 4.500 . 4.500 4.486 4.377 4.567 0.067 4 0 "[ . 1]" 1 347 1 30 PHE HZ 1 48 ALA H 3.900 . 3.900 3.685 3.358 3.917 0.017 7 0 "[ . 1]" 1 348 1 30 PHE HZ 1 48 ALA HA 4.100 . 4.100 2.644 2.429 3.187 . 0 0 "[ . 1]" 1 349 1 30 PHE HZ 1 48 ALA MB 5.100 . 5.100 3.400 3.252 3.724 . 0 0 "[ . 1]" 1 350 1 30 PHE O 1 34 LEU H 2.000 . 2.000 1.826 1.774 1.875 0.026 2 0 "[ . 1]" 1 351 1 30 PHE O 1 34 LEU N 3.000 2.700 3.000 2.719 2.679 2.795 0.021 7 0 "[ . 1]" 1 352 1 31 ILE H 1 31 ILE HA 2.800 . 2.800 2.787 2.765 2.795 . 0 0 "[ . 1]" 1 353 1 31 ILE H 1 31 ILE HB 2.600 . 2.600 2.487 2.425 2.535 . 0 0 "[ . 1]" 1 354 1 31 ILE H 1 31 ILE MD 4.600 . 4.600 3.322 3.218 3.514 . 0 0 "[ . 1]" 1 355 1 31 ILE H 1 31 ILE QG 3.930 . 3.930 2.170 2.080 2.282 . 0 0 "[ . 1]" 1 356 1 31 ILE H 1 31 ILE MG 4.600 . 4.600 3.762 3.748 3.770 . 0 0 "[ . 1]" 1 357 1 31 ILE HA 1 31 ILE HB 3.000 . 3.000 3.019 3.013 3.021 0.021 5 0 "[ . 1]" 1 358 1 31 ILE HA 1 31 ILE MD 4.500 . 4.500 3.489 1.929 3.874 . 0 0 "[ . 1]" 1 359 1 31 ILE HA 1 31 ILE MG 3.300 . 3.300 2.405 2.349 2.457 . 0 0 "[ . 1]" 1 360 1 31 ILE HA 1 34 LEU H 3.900 . 3.900 3.609 3.482 3.806 . 0 0 "[ . 1]" 1 361 1 31 ILE HA 1 34 LEU QB 4.380 . 4.380 2.731 2.432 3.968 . 0 0 "[ . 1]" 1 362 1 31 ILE HA 1 34 LEU QD 5.390 . 5.390 3.061 1.918 4.061 . 0 0 "[ . 1]" 1 363 1 31 ILE HB 1 32 GLN H 2.800 . 2.800 2.477 2.316 2.736 . 0 0 "[ . 1]" 1 364 1 31 ILE MG 1 35 LYS H 5.000 . 5.000 4.058 3.993 4.137 . 0 0 "[ . 1]" 1 365 1 31 ILE O 1 35 LYS H 2.000 . 2.000 2.017 2.002 2.031 0.031 2 0 "[ . 1]" 1 366 1 31 ILE O 1 35 LYS N 3.000 2.700 3.000 2.882 2.833 2.968 . 0 0 "[ . 1]" 1 367 1 32 GLN H 1 32 GLN HA 2.900 . 2.900 2.807 2.787 2.842 . 0 0 "[ . 1]" 1 368 1 32 GLN H 1 32 GLN QB 2.800 . 2.800 2.220 2.181 2.248 . 0 0 "[ . 1]" 1 369 1 32 GLN H 1 33 SER H 2.800 . 2.800 2.744 2.468 2.832 0.032 8 0 "[ . 1]" 1 370 1 32 GLN H 1 34 LEU H 4.200 . 4.200 4.041 3.953 4.193 . 0 0 "[ . 1]" 1 371 1 32 GLN HA 1 32 GLN HE22 4.500 . 4.500 4.445 4.233 4.502 0.002 7 0 "[ . 1]" 1 372 1 32 GLN HA 1 35 LYS H 3.700 . 3.700 3.355 3.230 3.639 . 0 0 "[ . 1]" 1 373 1 32 GLN HA 1 35 LYS QB 4.260 . 4.260 2.795 2.387 3.914 . 0 0 "[ . 1]" 1 374 1 32 GLN HA 1 36 ASP H 4.400 . 4.400 4.256 3.956 4.332 . 0 0 "[ . 1]" 1 375 1 32 GLN HE22 1 32 GLN QG 3.200 . 3.200 3.217 3.214 3.228 0.028 4 0 "[ . 1]" 1 376 1 32 GLN O 1 36 ASP H 2.000 . 2.000 2.006 1.925 2.031 0.031 7 0 "[ . 1]" 1 377 1 32 GLN O 1 36 ASP N 3.000 2.700 3.000 2.793 2.698 2.858 0.002 3 0 "[ . 1]" 1 378 1 33 SER H 1 33 SER HA 2.900 . 2.900 2.782 2.767 2.842 . 0 0 "[ . 1]" 1 379 1 33 SER H 1 33 SER HB2 2.900 . 2.900 2.479 2.275 2.570 . 0 0 "[ . 1]" 1 380 1 33 SER HA 1 33 SER HB2 3.000 . 3.000 2.485 2.428 2.657 . 0 0 "[ . 1]" 1 381 1 33 SER HA 1 33 SER HB3 3.000 . 3.000 3.019 2.985 3.026 0.026 5 0 "[ . 1]" 1 382 1 33 SER HA 1 34 LEU H 3.800 . 3.800 3.503 3.484 3.531 . 0 0 "[ . 1]" 1 383 1 33 SER HA 1 36 ASP H 3.300 . 3.300 3.340 3.328 3.363 0.063 10 0 "[ . 1]" 1 384 1 33 SER HA 1 36 ASP QB 4.380 . 4.380 2.563 2.335 3.298 . 0 0 "[ . 1]" 1 385 1 33 SER HB3 1 34 LEU H 4.100 . 4.100 2.650 2.533 2.794 . 0 0 "[ . 1]" 1 386 1 34 LEU H 1 34 LEU HA 2.800 . 2.800 2.821 2.807 2.841 0.041 10 0 "[ . 1]" 1 387 1 34 LEU H 1 34 LEU QB 3.250 . 3.250 2.159 2.058 2.700 . 0 0 "[ . 1]" 1 388 1 34 LEU H 1 34 LEU QD 3.300 . 3.300 3.297 2.874 3.378 0.078 8 0 "[ . 1]" 1 389 1 34 LEU HA 1 34 LEU QD 3.400 . 3.400 2.282 1.895 3.402 0.002 10 0 "[ . 1]" 1 390 1 34 LEU HA 1 35 LYS H 3.600 . 3.600 3.518 3.489 3.545 . 0 0 "[ . 1]" 1 391 1 34 LEU HA 1 37 ASP H 4.100 . 4.100 3.713 3.449 4.024 . 0 0 "[ . 1]" 1 392 1 35 LYS H 1 35 LYS HA 2.800 . 2.800 2.848 2.820 2.865 0.065 10 0 "[ . 1]" 1 393 1 35 LYS H 1 35 LYS QB 2.700 . 2.700 2.257 2.049 2.508 . 0 0 "[ . 1]" 1 394 1 35 LYS H 1 35 LYS QG 4.500 . 4.500 3.293 2.228 4.016 . 0 0 "[ . 1]" 1 395 1 35 LYS H 1 36 ASP H 2.800 . 2.800 2.488 2.385 2.571 . 0 0 "[ . 1]" 1 396 1 35 LYS HA 1 36 ASP H 3.800 . 3.800 3.467 3.449 3.489 . 0 0 "[ . 1]" 1 397 1 35 LYS QB 1 36 ASP H 3.900 . 3.900 3.061 2.805 3.667 . 0 0 "[ . 1]" 1 398 1 35 LYS QE 1 35 LYS QG 3.300 . 3.300 2.113 1.943 2.582 . 0 0 "[ . 1]" 1 399 1 36 ASP H 1 36 ASP HA 2.900 . 2.900 2.882 2.835 2.905 0.005 3 0 "[ . 1]" 1 400 1 36 ASP H 1 36 ASP QB 3.030 . 3.030 2.188 2.066 2.325 . 0 0 "[ . 1]" 1 401 1 36 ASP H 1 37 ASP H 3.700 . 3.700 2.528 2.307 2.868 . 0 0 "[ . 1]" 1 402 1 36 ASP HA 1 37 ASP H 3.600 . 3.600 3.554 3.531 3.575 . 0 0 "[ . 1]" 1 403 1 36 ASP QB 1 37 ASP H 3.480 . 3.480 2.563 2.047 3.321 . 0 0 "[ . 1]" 1 404 1 37 ASP H 1 37 ASP HB2 3.800 . 3.800 2.684 2.086 3.252 . 0 0 "[ . 1]" 1 405 1 37 ASP H 1 37 ASP HB3 2.800 . 2.800 2.825 2.704 2.953 0.153 8 0 "[ . 1]" 1 406 1 37 ASP HA 1 37 ASP HB2 2.700 . 2.700 2.593 2.457 2.746 0.046 8 0 "[ . 1]" 1 407 1 37 ASP HA 1 37 ASP HB3 3.000 . 3.000 2.991 2.922 3.022 0.022 4 0 "[ . 1]" 1 408 1 37 ASP HA 1 38 PRO QD 3.400 . 3.400 2.067 1.815 2.381 . 0 0 "[ . 1]" 1 409 1 38 PRO HA 1 38 PRO QG 3.900 . 3.900 3.019 2.828 3.468 . 0 0 "[ . 1]" 1 410 1 38 PRO QB 1 39 SER H 3.100 . 3.100 2.531 1.800 3.153 0.053 10 0 "[ . 1]" 1 411 1 38 PRO QD 1 38 PRO QG 2.300 . 2.300 1.971 1.950 1.976 . 0 0 "[ . 1]" 1 412 1 39 SER H 1 39 SER HA 2.900 . 2.900 2.843 2.789 2.914 0.014 7 0 "[ . 1]" 1 413 1 39 SER H 1 39 SER QB 3.140 . 3.140 2.262 2.132 2.382 . 0 0 "[ . 1]" 1 414 1 39 SER H 1 40 GLN H 2.800 . 2.800 2.784 2.694 2.861 0.061 3 0 "[ . 1]" 1 415 1 39 SER QB 1 40 GLN H 3.800 . 3.800 3.412 2.935 3.803 0.003 2 0 "[ . 1]" 1 416 1 40 GLN H 1 40 GLN HA 3.000 . 3.000 2.920 2.873 2.949 . 0 0 "[ . 1]" 1 417 1 40 GLN H 1 40 GLN QB 2.900 . 2.900 2.519 2.105 2.909 0.009 5 0 "[ . 1]" 1 418 1 40 GLN H 1 40 GLN QG 3.500 . 3.500 2.681 1.785 3.443 0.015 8 0 "[ . 1]" 1 419 1 40 GLN QB 1 41 SER H 4.600 . 4.600 3.887 3.769 4.050 . 0 0 "[ . 1]" 1 420 1 40 GLN QB 1 44 LEU H 4.820 . 4.820 4.162 3.906 4.401 . 0 0 "[ . 1]" 1 421 1 40 GLN HE22 1 40 GLN QG 3.300 . 3.300 3.242 3.218 3.301 0.001 9 0 "[ . 1]" 1 422 1 40 GLN QG 1 41 SER H 4.800 . 4.800 4.363 3.658 4.637 . 0 0 "[ . 1]" 1 423 1 41 SER H 1 41 SER HA 2.800 . 2.800 2.815 2.788 2.840 0.040 3 0 "[ . 1]" 1 424 1 41 SER H 1 41 SER QB 3.100 . 3.100 2.371 2.098 2.915 . 0 0 "[ . 1]" 1 425 1 41 SER H 1 42 ALA H 3.000 . 3.000 2.811 2.730 2.844 . 0 0 "[ . 1]" 1 426 1 41 SER HA 1 41 SER QB 2.600 . 2.600 2.334 2.176 2.527 . 0 0 "[ . 1]" 1 427 1 41 SER HA 1 42 ALA H 3.800 . 3.800 3.582 3.560 3.593 . 0 0 "[ . 1]" 1 428 1 41 SER HA 1 43 ASN H 4.100 . 4.100 4.029 3.909 4.130 0.030 3 0 "[ . 1]" 1 429 1 41 SER HA 1 44 LEU H 3.200 . 3.200 3.175 3.153 3.195 . 0 0 "[ . 1]" 1 430 1 41 SER HA 1 44 LEU HB2 3.700 . 3.700 3.331 3.151 3.440 . 0 0 "[ . 1]" 1 431 1 41 SER HA 1 44 LEU QD 5.720 . 5.720 2.755 1.847 3.307 . 0 0 "[ . 1]" 1 432 1 41 SER O 1 45 LEU H 2.000 . 2.000 1.979 1.876 2.039 0.039 5 0 "[ . 1]" 1 433 1 41 SER O 1 45 LEU N 3.000 2.700 3.000 2.735 2.673 2.825 0.027 3 0 "[ . 1]" 1 434 1 42 ALA H 1 42 ALA HA 2.800 . 2.800 2.735 2.726 2.753 . 0 0 "[ . 1]" 1 435 1 42 ALA H 1 42 ALA MB 2.800 . 2.800 2.132 2.066 2.206 . 0 0 "[ . 1]" 1 436 1 42 ALA H 1 43 ASN H 2.900 . 2.900 2.885 2.825 2.942 0.042 3 0 "[ . 1]" 1 437 1 42 ALA HA 1 42 ALA MB 2.500 . 2.500 2.103 2.096 2.126 . 0 0 "[ . 1]" 1 438 1 42 ALA HA 1 43 ASN H 3.800 . 3.800 3.505 3.480 3.527 . 0 0 "[ . 1]" 1 439 1 42 ALA HA 1 45 LEU H 3.900 . 3.900 3.383 3.242 3.426 . 0 0 "[ . 1]" 1 440 1 42 ALA HA 1 45 LEU HB2 3.200 . 3.200 2.518 2.359 2.694 . 0 0 "[ . 1]" 1 441 1 42 ALA HA 1 45 LEU QD 4.100 . 4.100 2.921 2.646 3.088 . 0 0 "[ . 1]" 1 442 1 42 ALA HA 1 46 ALA H 4.100 . 4.100 3.879 3.787 3.947 . 0 0 "[ . 1]" 1 443 1 42 ALA MB 1 43 ASN H 3.600 . 3.600 2.794 2.681 2.884 . 0 0 "[ . 1]" 1 444 1 42 ALA O 1 46 ALA H 2.000 . 2.000 2.023 2.012 2.032 0.032 3 0 "[ . 1]" 1 445 1 42 ALA O 1 46 ALA N 3.000 2.700 3.000 3.005 2.996 3.017 0.017 3 0 "[ . 1]" 1 446 1 43 ASN H 1 43 ASN HA 2.900 . 2.900 2.857 2.845 2.870 . 0 0 "[ . 1]" 1 447 1 43 ASN H 1 43 ASN QB 3.000 . 3.000 2.269 2.102 2.742 . 0 0 "[ . 1]" 1 448 1 43 ASN H 1 44 LEU H 2.800 . 2.800 2.485 2.423 2.569 . 0 0 "[ . 1]" 1 449 1 43 ASN HA 1 43 ASN QB 2.600 . 2.600 2.422 2.181 2.535 . 0 0 "[ . 1]" 1 450 1 43 ASN HA 1 46 ALA MB 3.700 . 3.700 2.949 2.782 3.095 . 0 0 "[ . 1]" 1 451 1 43 ASN QB 1 44 LEU H 3.500 . 3.500 2.671 2.523 3.377 . 0 0 "[ . 1]" 1 452 1 43 ASN QB 1 44 LEU QD 6.060 . 6.060 3.656 1.959 5.331 . 0 0 "[ . 1]" 1 453 1 43 ASN O 1 47 GLU H 2.000 . 2.000 2.050 2.032 2.062 0.062 7 0 "[ . 1]" 1 454 1 43 ASN O 1 47 GLU N 3.000 2.700 3.000 2.863 2.815 2.901 . 0 0 "[ . 1]" 1 455 1 44 LEU H 1 44 LEU HA 2.800 . 2.800 2.844 2.838 2.851 0.051 8 0 "[ . 1]" 1 456 1 44 LEU H 1 44 LEU QD 4.490 . 4.490 3.001 2.069 3.686 . 0 0 "[ . 1]" 1 457 1 44 LEU H 1 45 LEU H 2.800 . 2.800 2.451 2.422 2.467 . 0 0 "[ . 1]" 1 458 1 44 LEU HA 1 44 LEU QD 3.370 . 3.370 2.721 2.196 3.119 . 0 0 "[ . 1]" 1 459 1 44 LEU HA 1 44 LEU HG 3.600 . 3.600 3.032 2.498 3.623 0.023 4 0 "[ . 1]" 1 460 1 44 LEU HA 1 45 LEU H 3.400 . 3.400 3.391 3.358 3.414 0.014 6 0 "[ . 1]" 1 461 1 44 LEU HA 1 47 GLU H 3.800 . 3.800 3.424 3.337 3.480 . 0 0 "[ . 1]" 1 462 1 44 LEU HA 1 47 GLU QB 3.900 . 3.900 2.193 2.076 2.280 . 0 0 "[ . 1]" 1 463 1 44 LEU HB2 1 44 LEU HG 3.100 . 3.100 2.612 2.396 2.798 . 0 0 "[ . 1]" 1 464 1 44 LEU HB2 1 45 LEU H 4.000 . 4.000 3.686 3.273 4.092 0.092 10 0 "[ . 1]" 1 465 1 44 LEU QD 1 47 GLU QB 6.290 . 6.290 3.913 3.623 4.084 . 0 0 "[ . 1]" 1 466 1 44 LEU HG 1 45 LEU H 5.000 . 5.000 4.161 3.801 4.541 . 0 0 "[ . 1]" 1 467 1 44 LEU O 1 48 ALA H 2.000 . 2.000 1.974 1.798 2.018 0.018 7 0 "[ . 1]" 1 468 1 44 LEU O 1 48 ALA N 3.000 2.700 3.000 2.876 2.729 2.915 . 0 0 "[ . 1]" 1 469 1 45 LEU H 1 45 LEU HA 2.900 . 2.900 2.878 2.863 2.883 . 0 0 "[ . 1]" 1 470 1 45 LEU H 1 45 LEU HB3 3.000 . 3.000 2.829 2.821 2.846 . 0 0 "[ . 1]" 1 471 1 45 LEU H 1 45 LEU QD 5.200 . 5.200 3.472 3.443 3.488 . 0 0 "[ . 1]" 1 472 1 45 LEU H 1 46 ALA H 2.400 . 2.400 2.474 2.451 2.500 0.100 10 0 "[ . 1]" 1 473 1 45 LEU H 1 47 GLU H 3.300 . 3.300 3.405 3.383 3.433 0.133 10 0 "[ . 1]" 1 474 1 45 LEU HA 1 45 LEU HB2 3.000 . 3.000 2.676 2.674 2.679 . 0 0 "[ . 1]" 1 475 1 45 LEU HA 1 46 ALA H 3.500 . 3.500 3.509 3.502 3.511 0.011 4 0 "[ . 1]" 1 476 1 45 LEU HA 1 48 ALA H 3.800 . 3.800 3.499 3.393 3.644 . 0 0 "[ . 1]" 1 477 1 45 LEU HA 1 48 ALA MB 3.800 . 3.800 2.920 2.777 3.091 . 0 0 "[ . 1]" 1 478 1 45 LEU HA 1 49 LYS H 4.000 . 4.000 4.012 4.004 4.024 0.024 5 0 "[ . 1]" 1 479 1 45 LEU HB2 1 45 LEU QD 3.000 . 3.000 2.073 2.042 2.102 . 0 0 "[ . 1]" 1 480 1 45 LEU HB2 1 46 ALA H 3.000 . 3.000 3.135 3.125 3.143 0.143 4 0 "[ . 1]" 1 481 1 45 LEU HB3 1 45 LEU QD 3.000 . 3.000 2.361 2.321 2.378 . 0 0 "[ . 1]" 1 482 1 45 LEU QD 1 46 ALA H 5.200 . 5.200 3.792 3.775 3.815 . 0 0 "[ . 1]" 1 483 1 45 LEU HG 1 46 ALA H 4.100 . 4.100 4.032 4.007 4.067 . 0 0 "[ . 1]" 1 484 1 45 LEU O 1 49 LYS H 2.000 . 2.000 1.859 1.827 1.910 . 0 0 "[ . 1]" 1 485 1 45 LEU O 1 49 LYS N 3.000 2.700 3.000 2.655 2.640 2.684 0.060 1 0 "[ . 1]" 1 486 1 46 ALA H 1 46 ALA HA 2.800 . 2.800 2.802 2.796 2.809 0.009 10 0 "[ . 1]" 1 487 1 46 ALA H 1 46 ALA MB 2.700 . 2.700 2.180 2.061 2.242 . 0 0 "[ . 1]" 1 488 1 46 ALA H 1 47 GLU H 2.600 . 2.600 2.629 2.604 2.643 0.043 4 0 "[ . 1]" 1 489 1 46 ALA HA 1 46 ALA MB 2.500 . 2.500 2.120 2.094 2.134 . 0 0 "[ . 1]" 1 490 1 46 ALA HA 1 47 GLU H 3.600 . 3.600 3.488 3.478 3.496 . 0 0 "[ . 1]" 1 491 1 46 ALA HA 1 49 LYS H 3.800 . 3.800 3.539 3.508 3.582 . 0 0 "[ . 1]" 1 492 1 46 ALA HA 1 49 LYS HB2 3.200 . 3.200 3.232 3.221 3.249 0.049 8 0 "[ . 1]" 1 493 1 46 ALA HA 1 49 LYS QG 4.900 . 4.900 3.976 3.634 4.294 . 0 0 "[ . 1]" 1 494 1 46 ALA HA 1 50 LYS H 4.100 . 4.100 3.942 3.892 4.020 . 0 0 "[ . 1]" 1 495 1 46 ALA MB 1 47 GLU H 3.400 . 3.400 2.764 2.713 2.855 . 0 0 "[ . 1]" 1 496 1 46 ALA O 1 50 LYS H 2.000 . 2.000 2.026 2.002 2.043 0.043 9 0 "[ . 1]" 1 497 1 46 ALA O 1 50 LYS N 3.000 2.700 3.000 2.936 2.885 2.967 . 0 0 "[ . 1]" 1 498 1 47 GLU H 1 47 GLU HA 2.900 . 2.900 2.871 2.861 2.878 . 0 0 "[ . 1]" 1 499 1 47 GLU H 1 47 GLU QG 3.300 . 3.300 2.998 2.494 3.137 . 0 0 "[ . 1]" 1 500 1 47 GLU H 1 48 ALA H 2.900 . 2.900 2.601 2.568 2.652 . 0 0 "[ . 1]" 1 501 1 47 GLU H 1 48 ALA MB 5.400 . 5.400 4.273 4.228 4.315 . 0 0 "[ . 1]" 1 502 1 47 GLU HA 1 47 GLU QB 2.700 . 2.700 2.491 2.378 2.517 . 0 0 "[ . 1]" 1 503 1 47 GLU HA 1 47 GLU QG 3.400 . 3.400 2.388 2.203 2.719 . 0 0 "[ . 1]" 1 504 1 47 GLU HA 1 48 ALA H 3.500 . 3.500 3.544 3.538 3.551 0.051 7 0 "[ . 1]" 1 505 1 47 GLU HA 1 49 LYS H 4.400 . 4.400 3.979 3.948 4.004 . 0 0 "[ . 1]" 1 506 1 47 GLU HA 1 50 LYS H 3.300 . 3.300 3.374 3.359 3.398 0.098 4 0 "[ . 1]" 1 507 1 47 GLU HA 1 50 LYS QB 4.260 . 4.260 3.056 2.670 3.934 . 0 0 "[ . 1]" 1 508 1 47 GLU QB 1 47 GLU QG 2.300 . 2.300 2.049 1.982 2.085 . 0 0 "[ . 1]" 1 509 1 47 GLU QB 1 48 ALA H 2.800 . 2.800 2.511 2.411 2.559 . 0 0 "[ . 1]" 1 510 1 47 GLU QG 1 48 ALA H 4.700 . 4.700 4.271 3.964 4.331 . 0 0 "[ . 1]" 1 511 1 47 GLU O 1 51 LEU H 2.000 . 2.000 1.875 1.822 1.970 . 0 0 "[ . 1]" 1 512 1 47 GLU O 1 51 LEU N 3.000 2.700 3.000 2.802 2.743 2.900 . 0 0 "[ . 1]" 1 513 1 48 ALA H 1 48 ALA HA 2.800 . 2.800 2.831 2.823 2.839 0.039 5 0 "[ . 1]" 1 514 1 48 ALA H 1 48 ALA MB 2.800 . 2.800 2.205 2.101 2.245 . 0 0 "[ . 1]" 1 515 1 48 ALA HA 1 48 ALA MB 2.500 . 2.500 2.123 2.101 2.132 . 0 0 "[ . 1]" 1 516 1 48 ALA HA 1 49 LYS H 3.600 . 3.600 3.440 3.426 3.451 . 0 0 "[ . 1]" 1 517 1 48 ALA HA 1 51 LEU H 3.400 . 3.400 3.427 3.400 3.467 0.067 5 0 "[ . 1]" 1 518 1 48 ALA HA 1 51 LEU QB 3.500 . 3.500 2.312 2.203 2.396 . 0 0 "[ . 1]" 1 519 1 48 ALA HA 1 51 LEU QD 5.270 . 5.270 2.831 2.075 3.068 . 0 0 "[ . 1]" 1 520 1 48 ALA HA 1 52 ASN H 4.200 . 4.200 3.615 3.528 3.730 . 0 0 "[ . 1]" 1 521 1 48 ALA O 1 52 ASN H 2.000 . 2.000 1.938 1.810 2.003 0.003 8 0 "[ . 1]" 1 522 1 48 ALA O 1 52 ASN N 3.000 2.700 3.000 2.856 2.733 2.930 . 0 0 "[ . 1]" 1 523 1 49 LYS H 1 49 LYS HA 2.800 . 2.800 2.850 2.844 2.855 0.055 1 0 "[ . 1]" 1 524 1 49 LYS H 1 49 LYS HB3 2.400 . 2.400 2.438 2.429 2.456 0.056 8 0 "[ . 1]" 1 525 1 49 LYS H 1 49 LYS QG 4.200 . 4.200 3.971 3.953 3.991 . 0 0 "[ . 1]" 1 526 1 49 LYS H 1 50 LYS H 2.800 . 2.800 2.505 2.449 2.559 . 0 0 "[ . 1]" 1 527 1 49 LYS HA 1 49 LYS HB2 3.000 . 3.000 2.463 2.450 2.483 . 0 0 "[ . 1]" 1 528 1 49 LYS HA 1 49 LYS QG 3.300 . 3.300 2.513 2.394 2.620 . 0 0 "[ . 1]" 1 529 1 49 LYS HA 1 50 LYS H 3.600 . 3.600 3.559 3.544 3.578 . 0 0 "[ . 1]" 1 530 1 49 LYS HA 1 52 ASN H 3.800 . 3.800 3.552 3.480 3.605 . 0 0 "[ . 1]" 1 531 1 49 LYS HA 1 52 ASN HB2 3.400 . 3.400 3.432 3.410 3.455 0.055 5 0 "[ . 1]" 1 532 1 49 LYS HA 1 52 ASN HB3 3.400 . 3.400 3.137 2.860 3.244 . 0 0 "[ . 1]" 1 533 1 49 LYS HA 1 52 ASN HD21 5.000 . 5.000 4.508 4.330 4.627 . 0 0 "[ . 1]" 1 534 1 49 LYS HA 1 53 ASP H 4.200 . 4.200 3.974 3.906 4.048 . 0 0 "[ . 1]" 1 535 1 49 LYS QB 1 50 LYS H 3.030 . 3.030 2.430 2.382 2.490 . 0 0 "[ . 1]" 1 536 1 49 LYS HB3 1 49 LYS QE 4.700 . 4.700 3.440 2.606 4.350 . 0 0 "[ . 1]" 1 537 1 49 LYS O 1 53 ASP H 2.000 . 2.000 2.041 2.019 2.066 0.066 10 0 "[ . 1]" 1 538 1 49 LYS O 1 53 ASP N 3.000 2.700 3.000 2.966 2.935 2.994 . 0 0 "[ . 1]" 1 539 1 50 LYS H 1 50 LYS HA 2.900 . 2.900 2.833 2.827 2.837 . 0 0 "[ . 1]" 1 540 1 50 LYS H 1 50 LYS QB 2.900 . 2.900 2.293 2.050 2.757 . 0 0 "[ . 1]" 1 541 1 50 LYS H 1 50 LYS QD 3.300 . 3.300 3.310 3.201 3.378 0.078 3 0 "[ . 1]" 1 542 1 50 LYS H 1 50 LYS QG 4.300 . 4.300 2.966 1.737 3.987 0.063 3 0 "[ . 1]" 1 543 1 50 LYS H 1 51 LEU H 2.500 . 2.500 2.531 2.512 2.541 0.041 6 0 "[ . 1]" 1 544 1 50 LYS H 1 52 ASN H 4.200 . 4.200 4.233 4.211 4.253 0.053 10 0 "[ . 1]" 1 545 1 50 LYS HA 1 50 LYS QB 2.500 . 2.500 2.387 2.168 2.534 0.034 2 0 "[ . 1]" 1 546 1 50 LYS HA 1 50 LYS QD 4.400 . 4.400 3.032 1.905 4.170 . 0 0 "[ . 1]" 1 547 1 50 LYS HA 1 53 ASP QB 3.700 . 3.700 2.841 2.753 2.917 . 0 0 "[ . 1]" 1 548 1 50 LYS QB 1 50 LYS QG 2.500 . 2.500 2.014 1.970 2.065 . 0 0 "[ . 1]" 1 549 1 50 LYS QB 1 51 LEU H 3.200 . 3.200 2.824 2.613 3.298 0.098 5 0 "[ . 1]" 1 550 1 50 LYS QD 1 50 LYS QE 2.500 . 2.500 2.015 1.969 2.083 . 0 0 "[ . 1]" 1 551 1 50 LYS QE 1 50 LYS QG 3.100 . 3.100 2.282 2.000 2.537 . 0 0 "[ . 1]" 1 552 1 50 LYS O 1 54 ALA H 2.000 . 2.000 1.962 1.882 2.018 0.018 4 0 "[ . 1]" 1 553 1 50 LYS O 1 54 ALA N 3.000 2.700 3.000 2.777 2.695 2.828 0.005 8 0 "[ . 1]" 1 554 1 51 LEU H 1 51 LEU HA 2.800 . 2.800 2.823 2.806 2.836 0.036 1 0 "[ . 1]" 1 555 1 51 LEU H 1 51 LEU QB 2.600 . 2.600 2.311 2.286 2.334 . 0 0 "[ . 1]" 1 556 1 51 LEU H 1 51 LEU QD 4.700 . 4.700 3.179 3.040 3.255 . 0 0 "[ . 1]" 1 557 1 51 LEU H 1 51 LEU HG 2.600 . 2.600 2.610 2.591 2.626 0.026 10 0 "[ . 1]" 1 558 1 51 LEU H 1 52 ASN H 2.900 . 2.900 2.692 2.636 2.765 . 0 0 "[ . 1]" 1 559 1 51 LEU HA 1 51 LEU QB 2.700 . 2.700 2.426 2.414 2.439 . 0 0 "[ . 1]" 1 560 1 51 LEU HA 1 51 LEU QD 3.200 . 3.200 2.008 1.914 2.351 . 0 0 "[ . 1]" 1 561 1 51 LEU HA 1 52 ASN H 3.600 . 3.600 3.561 3.547 3.567 . 0 0 "[ . 1]" 1 562 1 51 LEU HA 1 54 ALA H 4.000 . 4.000 3.350 3.270 3.415 . 0 0 "[ . 1]" 1 563 1 51 LEU QB 1 52 ASN H 2.600 . 2.600 2.446 2.410 2.487 . 0 0 "[ . 1]" 1 564 1 51 LEU QD 1 55 GLN HE21 5.100 . 5.100 3.999 3.144 5.036 . 0 0 "[ . 1]" 1 565 1 52 ASN H 1 52 ASN HA 3.000 . 3.000 2.758 2.745 2.776 . 0 0 "[ . 1]" 1 566 1 52 ASN H 1 52 ASN HB2 2.700 . 2.700 2.276 2.213 2.439 . 0 0 "[ . 1]" 1 567 1 52 ASN H 1 52 ASN HB3 2.500 . 2.500 2.749 2.562 2.795 0.295 8 0 "[ . 1]" 1 568 1 52 ASN H 1 53 ASP H 2.700 . 2.700 2.712 2.650 2.764 0.064 9 0 "[ . 1]" 1 569 1 52 ASN H 1 55 GLN HE22 3.600 . 3.600 3.646 3.634 3.661 0.061 9 0 "[ . 1]" 1 570 1 52 ASN HA 1 52 ASN HB2 2.400 . 2.400 2.536 2.445 2.571 0.171 1 0 "[ . 1]" 1 571 1 52 ASN HA 1 52 ASN HB3 3.000 . 3.000 2.894 2.883 2.927 . 0 0 "[ . 1]" 1 572 1 52 ASN HA 1 52 ASN HD21 4.100 . 4.100 4.071 3.877 4.151 0.051 5 0 "[ . 1]" 1 573 1 52 ASN HA 1 53 ASP H 3.400 . 3.400 3.473 3.451 3.487 0.087 3 0 "[ . 1]" 1 574 1 52 ASN HA 1 55 GLN H 4.000 . 4.000 3.703 3.550 3.908 . 0 0 "[ . 1]" 1 575 1 52 ASN HB3 1 52 ASN HD22 3.800 . 3.800 3.402 3.391 3.426 . 0 0 "[ . 1]" 1 576 1 52 ASN HB3 1 53 ASP H 3.600 . 3.600 2.536 2.274 2.706 . 0 0 "[ . 1]" 1 577 1 53 ASP H 1 53 ASP HA 2.900 . 2.900 2.855 2.827 2.886 . 0 0 "[ . 1]" 1 578 1 53 ASP H 1 53 ASP QB 3.100 . 3.100 2.335 2.231 2.511 . 0 0 "[ . 1]" 1 579 1 53 ASP H 1 54 ALA H 2.900 . 2.900 2.495 2.399 2.595 . 0 0 "[ . 1]" 1 580 1 53 ASP HA 1 53 ASP QB 2.700 . 2.700 2.385 2.342 2.414 . 0 0 "[ . 1]" 1 581 1 53 ASP HA 1 55 GLN H 4.800 . 4.800 4.118 4.004 4.214 . 0 0 "[ . 1]" 1 582 1 53 ASP QB 1 54 ALA H 2.600 . 2.600 2.648 2.625 2.685 0.085 4 0 "[ . 1]" 1 583 1 54 ALA H 1 54 ALA HA 2.800 . 2.800 2.814 2.803 2.840 0.040 1 0 "[ . 1]" 1 584 1 54 ALA H 1 54 ALA MB 2.700 . 2.700 2.182 2.098 2.233 . 0 0 "[ . 1]" 1 585 1 54 ALA H 1 55 GLN H 2.800 . 2.800 2.688 2.522 2.807 0.007 4 0 "[ . 1]" 1 586 1 54 ALA H 1 56 ALA H 4.500 . 4.500 4.169 3.995 4.272 . 0 0 "[ . 1]" 1 587 1 54 ALA HA 1 54 ALA MB 2.500 . 2.500 2.112 2.094 2.124 . 0 0 "[ . 1]" 1 588 1 54 ALA HA 1 55 GLN H 3.500 . 3.500 3.512 3.494 3.529 0.029 4 0 "[ . 1]" 1 589 1 54 ALA MB 1 55 GLN H 3.200 . 3.200 2.865 2.778 2.942 . 0 0 "[ . 1]" 1 590 1 55 GLN H 1 55 GLN HA 2.900 . 2.900 2.929 2.925 2.932 0.032 4 0 "[ . 1]" 1 591 1 55 GLN H 1 55 GLN QB 3.370 . 3.370 2.914 2.690 3.034 . 0 0 "[ . 1]" 1 592 1 55 GLN H 1 55 GLN QG 2.800 . 2.800 2.170 2.008 2.925 0.125 4 0 "[ . 1]" 1 593 1 55 GLN H 1 56 ALA H 2.900 . 2.900 2.582 2.501 2.668 . 0 0 "[ . 1]" 1 594 1 55 GLN HA 1 55 GLN QB 2.200 . 2.200 2.168 2.155 2.207 0.007 9 0 "[ . 1]" 1 595 1 55 GLN HA 1 55 GLN QG 3.400 . 3.400 3.093 2.852 3.409 0.009 4 0 "[ . 1]" 1 596 1 55 GLN HA 1 56 ALA H 3.400 . 3.400 3.054 2.982 3.120 . 0 0 "[ . 1]" 1 597 1 55 GLN QB 1 56 ALA H 5.050 . 5.050 3.872 3.751 4.002 . 0 0 "[ . 1]" 1 598 1 56 ALA H 1 56 ALA HA 2.900 . 2.900 2.847 2.762 2.905 0.005 1 0 "[ . 1]" 1 599 1 56 ALA H 1 56 ALA MB 2.700 . 2.700 2.136 2.029 2.244 . 0 0 "[ . 1]" 1 600 1 56 ALA HA 1 56 ALA MB 2.500 . 2.500 2.100 2.081 2.115 . 0 0 "[ . 1]" 1 601 1 56 ALA HA 1 57 PRO QD 3.600 . 3.600 2.087 2.005 2.143 . 0 0 "[ . 1]" 1 602 1 57 PRO HA 1 58 LYS H 2.500 . 2.500 2.266 2.166 2.502 0.002 5 0 "[ . 1]" 1 603 1 57 PRO QB 1 57 PRO QD 3.500 . 3.500 2.768 2.741 2.868 . 0 0 "[ . 1]" 1 604 1 57 PRO QB 1 58 LYS H 4.820 . 4.820 3.093 2.530 3.960 . 0 0 "[ . 1]" 1 605 1 57 PRO QD 1 57 PRO QG 2.400 . 2.400 1.967 1.951 1.974 . 0 0 "[ . 1]" 1 606 1 58 LYS H 1 58 LYS HA 2.900 . 2.900 2.895 2.879 2.918 0.018 3 0 "[ . 1]" 1 607 1 58 LYS H 1 58 LYS QD 4.300 . 4.300 3.687 1.986 4.306 0.006 7 0 "[ . 1]" 1 608 1 58 LYS H 1 58 LYS QG 3.300 . 3.300 2.270 1.915 3.129 . 0 0 "[ . 1]" 1 stop_ save_
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