NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
469901 | 1aj3 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aj3 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 678 _Distance_constraint_stats_list.Viol_count 1391 _Distance_constraint_stats_list.Viol_total 2733.806 _Distance_constraint_stats_list.Viol_max 1.584 _Distance_constraint_stats_list.Viol_rms 0.0616 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0101 _Distance_constraint_stats_list.Viol_average_violations_only 0.0983 _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 10 HIS 1.287 0.118 4 0 "[ . 1 . 2]" 1 11 GLN 3.021 0.977 17 2 "[ -. 1 . + 2]" 1 12 PHE 15.730 1.584 6 7 "[*- *+ 1 * * *]" 1 13 PHE 4.559 0.827 7 1 "[ . + 1 . 2]" 1 14 ARG 0.525 0.094 11 0 "[ . 1 . 2]" 1 15 ASP 6.675 0.977 17 5 "[- *. 1 * + *]" 1 16 MET 3.272 0.827 7 1 "[ . + 1 . 2]" 1 17 ASP 1.273 0.166 11 0 "[ . 1 . 2]" 1 18 ASP 4.742 0.826 15 3 "[* . 1 - + 2]" 1 19 GLU 3.229 0.523 20 1 "[ . 1 . +]" 1 20 GLU 7.833 0.523 20 1 "[ . 1 . +]" 1 21 SER 3.043 0.666 12 2 "[ . 1 + . - 2]" 1 22 TRP 13.406 0.577 4 1 "[ +. 1 . 2]" 1 23 ILE 2.436 0.198 12 0 "[ . 1 . 2]" 1 24 LYS 3.949 0.868 11 3 "[ . 1+ . - *]" 1 25 GLU 2.302 0.493 11 0 "[ . 1 . 2]" 1 26 LYS 4.982 0.468 15 0 "[ . 1 . 2]" 1 27 LYS 3.502 0.868 11 2 "[ . 1+ . -]" 1 28 LEU 1.295 0.247 6 0 "[ . 1 . 2]" 1 29 LEU 0.085 0.032 16 0 "[ . 1 . 2]" 1 30 VAL 0.758 0.247 6 0 "[ . 1 . 2]" 1 31 SER 0.273 0.071 2 0 "[ . 1 . 2]" 1 32 SER 0.232 0.071 2 0 "[ . 1 . 2]" 1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 1 34 ASP 0.168 0.071 2 0 "[ . 1 . 2]" 1 35 TYR 0.000 0.000 . 0 "[ . 1 . 2]" 1 36 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 37 ARG 1.087 0.162 5 0 "[ . 1 . 2]" 1 38 ASP 0.000 0.000 . 0 "[ . 1 . 2]" 1 39 LEU 1.068 0.400 8 0 "[ . 1 . 2]" 1 40 THR 1.648 0.162 5 0 "[ . 1 . 2]" 1 41 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 42 VAL 0.936 0.096 8 0 "[ . 1 . 2]" 1 43 GLN 0.430 0.094 6 0 "[ . 1 . 2]" 1 44 ASN 7.995 0.984 6 9 "[ - *.+ *** *. * *]" 1 45 LEU 1.406 0.371 7 0 "[ . 1 . 2]" 1 46 ARG 5.763 0.950 11 4 "[ .-* 1+ * 2]" 1 47 LYS 8.264 0.984 6 9 "[ - *.+ *** *. * *]" 1 48 LYS 1.395 0.371 7 0 "[ . 1 . 2]" 1 49 HIS 8.340 0.950 11 8 "[ -***** 1+ * 2]" 1 50 LYS 5.045 0.950 11 3 "[ .-* 1+ . 2]" 1 51 ARG 1.657 0.357 7 0 "[ . 1 . 2]" 1 52 LEU 5.755 0.822 4 5 "[ -*+* 1 * . 2]" 1 53 GLU 1.795 0.113 5 0 "[ . 1 . 2]" 1 54 ALA 1.152 0.079 3 0 "[ . 1 . 2]" 1 55 GLU 2.660 0.822 4 2 "[ +. 1 - . 2]" 1 56 LEU 6.844 0.954 9 3 "[ . - +1 . *2]" 1 57 ALA 4.702 0.737 19 3 "[ . 1 - . *+2]" 1 58 ALA 3.670 0.221 18 0 "[ . 1 . 2]" 1 59 HIS 14.880 0.954 9 3 "[ . - +1 . *2]" 1 60 GLU 1.977 0.737 19 3 "[ . 1 - . *+2]" 1 61 PRO 1.906 0.163 20 0 "[ . 1 . 2]" 1 62 ALA 0.172 0.088 19 0 "[ . 1 . 2]" 1 63 ILE 11.163 0.577 4 1 "[ +. 1 . 2]" 1 64 GLN 2.044 0.826 14 1 "[ . 1 +. 2]" 1 65 GLY 0.172 0.088 19 0 "[ . 1 . 2]" 1 66 VAL 5.332 0.243 8 0 "[ . 1 . 2]" 1 67 LEU 2.231 0.826 14 1 "[ . 1 +. 2]" 1 68 ASP 1.901 0.640 9 1 "[ . +1 . 2]" 1 69 THR 0.891 0.103 14 0 "[ . 1 . 2]" 1 70 GLY 2.066 0.389 17 0 "[ . 1 . 2]" 1 71 LYS 2.631 0.640 9 2 "[ . +1 . - 2]" 1 72 LYS 0.107 0.034 17 0 "[ . 1 . 2]" 1 73 LEU 14.723 1.584 6 6 "[*- *+ 1 * * 2]" 1 74 SER 0.730 0.510 17 1 "[ . 1 . + 2]" 1 75 ASP 0.171 0.037 13 0 "[ . 1 . 2]" 1 76 ASP 0.000 0.000 . 0 "[ . 1 . 2]" 1 77 ASN 0.064 0.037 13 0 "[ . 1 . 2]" 1 78 THR 0.000 0.000 . 0 "[ . 1 . 2]" 1 79 ILE 0.000 0.000 . 0 "[ . 1 . 2]" 1 80 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 81 LYS 0.332 0.079 11 0 "[ . 1 . 2]" 1 82 GLU 3.738 0.776 4 5 "[ +. *1 - * * 2]" 1 83 GLU 0.163 0.029 17 0 "[ . 1 . 2]" 1 84 ILE 0.562 0.079 11 0 "[ . 1 . 2]" 1 85 GLN 4.834 0.776 4 6 "[ * +. *1 - * * 2]" 1 86 GLN 0.576 0.077 16 0 "[ . 1 . 2]" 1 87 ARG 0.807 0.561 16 1 "[ . 1 .+ 2]" 1 88 LEU 1.095 0.589 2 1 "[ + . 1 . 2]" 1 89 ALA 0.992 0.077 16 0 "[ . 1 . 2]" 1 90 GLN 0.860 0.561 16 1 "[ . 1 .+ 2]" 1 91 PHE 8.632 0.259 11 0 "[ . 1 . 2]" 1 92 VAL 1.241 0.135 18 0 "[ . 1 . 2]" 1 93 ASP 3.415 0.975 4 3 "[ +. -1 *. 2]" 1 94 HIS 4.523 0.174 11 0 "[ . 1 . 2]" 1 95 TRP 5.575 0.358 8 0 "[ . 1 . 2]" 1 96 LYS 7.026 0.975 4 4 "[ +. *1 *. - 2]" 1 97 GLU 2.432 0.763 1 1 "[+ . 1 . 2]" 1 98 LEU 1.024 0.229 3 0 "[ . 1 . 2]" 1 99 LYS 2.621 0.512 17 1 "[ . 1 . + 2]" 1 100 GLN 1.163 0.763 1 1 "[+ . 1 . 2]" 1 101 LEU 0.854 0.077 14 0 "[ . 1 . 2]" 1 102 ALA 0.844 0.355 19 0 "[ . 1 . 2]" 1 103 ALA 0.325 0.041 3 0 "[ . 1 . 2]" 1 104 ALA 0.421 0.071 8 0 "[ . 1 . 2]" 1 105 ARG 0.532 0.355 19 0 "[ . 1 . 2]" 1 106 GLY 0.173 0.041 3 0 "[ . 1 . 2]" 1 107 GLN 0.197 0.071 8 0 "[ . 1 . 2]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 10 HIS HA 1 13 PHE H 3.400 . 3.550 3.586 3.259 3.668 0.118 4 0 "[ . 1 . 2]" 1 2 1 10 HIS HA 1 13 PHE HB2 3.500 . 3.650 3.180 2.751 3.709 0.059 10 0 "[ . 1 . 2]" 1 3 1 10 HIS O 1 14 ARG H 2.700 . 2.850 2.447 1.937 2.801 . 0 0 "[ . 1 . 2]" 1 4 1 10 HIS O 1 14 ARG N 3.700 . 3.850 3.388 2.906 3.747 . 0 0 "[ . 1 . 2]" 1 5 1 11 GLN H 1 11 GLN HA 2.400 . 3.800 2.269 2.253 2.287 . 0 0 "[ . 1 . 2]" 1 6 1 11 GLN H 1 11 GLN HB2 2.200 . 3.300 2.334 2.028 3.105 . 0 0 "[ . 1 . 2]" 1 7 1 11 GLN H 1 11 GLN HB3 2.300 . 3.500 2.265 1.948 2.576 . 0 0 "[ . 1 . 2]" 1 8 1 11 GLN HA 1 14 ARG H 3.400 . 3.550 3.386 3.243 3.558 0.008 9 0 "[ . 1 . 2]" 1 9 1 11 GLN HA 1 14 ARG HB3 3.500 . 3.650 3.212 2.508 3.744 0.094 11 0 "[ . 1 . 2]" 1 10 1 11 GLN QB 1 15 ASP H 2.600 . 4.400 4.424 4.111 4.576 0.176 16 0 "[ . 1 . 2]" 1 11 1 11 GLN HB3 1 15 ASP H 2.800 . 5.000 4.758 4.304 5.977 0.977 17 2 "[ -. 1 . + 2]" 1 12 1 11 GLN O 1 15 ASP H 2.700 . 2.850 1.877 1.743 2.204 . 0 0 "[ . 1 . 2]" 1 13 1 11 GLN O 1 15 ASP N 3.700 . 3.850 2.846 2.708 3.151 . 0 0 "[ . 1 . 2]" 1 14 1 12 PHE H 1 12 PHE HA 2.500 . 4.100 2.464 2.445 2.489 . 0 0 "[ . 1 . 2]" 1 15 1 12 PHE H 1 12 PHE HB2 2.500 . 4.100 2.474 2.111 2.713 . 0 0 "[ . 1 . 2]" 1 16 1 12 PHE H 1 12 PHE HB3 2.300 . 3.500 2.094 1.984 2.249 . 0 0 "[ . 1 . 2]" 1 17 1 12 PHE H 1 12 PHE QD 2.800 . 5.000 3.194 2.517 3.782 . 0 0 "[ . 1 . 2]" 1 18 1 12 PHE HA 1 15 ASP H 3.400 . 3.550 3.343 2.908 3.567 0.017 15 0 "[ . 1 . 2]" 1 19 1 12 PHE HA 1 15 ASP HB2 3.500 . 3.650 2.753 2.272 4.529 0.879 20 1 "[ . 1 . +]" 1 20 1 12 PHE QD 1 66 VAL CB 5.000 2.500 5.150 5.118 4.784 5.393 0.243 8 0 "[ . 1 . 2]" 1 21 1 12 PHE QD 1 70 GLY H 5.000 2.500 5.150 4.123 3.240 4.759 . 0 0 "[ . 1 . 2]" 1 22 1 12 PHE QD 1 73 LEU CD1 4.000 . 4.150 3.587 2.754 4.999 0.849 6 2 "[ -+ 1 . 2]" 1 23 1 12 PHE QD 1 73 LEU CD2 5.000 2.500 5.150 4.145 2.666 5.153 0.003 3 0 "[ . 1 . 2]" 1 24 1 12 PHE QD 1 84 ILE MD 5.000 2.500 5.150 3.683 2.454 4.675 0.046 1 0 "[ . 1 . 2]" 1 25 1 12 PHE QE 1 66 VAL CB 4.000 . 4.150 3.632 3.486 3.831 . 0 0 "[ . 1 . 2]" 1 26 1 12 PHE QE 1 70 GLY H 4.000 . 4.150 2.786 2.390 3.328 . 0 0 "[ . 1 . 2]" 1 27 1 12 PHE QE 1 73 LEU CD1 4.000 . 4.150 4.172 3.294 5.681 1.531 6 5 "[* *+ 1 - * 2]" 1 28 1 12 PHE QE 1 84 ILE MD 4.000 . 4.150 3.092 2.010 4.129 . 0 0 "[ . 1 . 2]" 1 29 1 12 PHE HZ 1 66 VAL CB 5.000 2.500 5.150 5.122 4.452 5.231 0.081 9 0 "[ . 1 . 2]" 1 30 1 12 PHE HZ 1 70 GLY H 5.000 2.500 5.150 3.762 3.080 4.486 . 0 0 "[ . 1 . 2]" 1 31 1 12 PHE HZ 1 73 LEU CD1 5.000 2.500 5.150 5.440 4.800 6.734 1.584 6 6 "[*- *+ 1 * * 2]" 1 32 1 12 PHE HZ 1 84 ILE MD 5.000 2.500 5.150 4.769 3.720 5.186 0.036 20 0 "[ . 1 . 2]" 1 33 1 12 PHE O 1 16 MET H 2.700 . 2.850 1.785 1.701 1.889 . 0 0 "[ . 1 . 2]" 1 34 1 12 PHE O 1 16 MET N 3.700 . 3.850 2.741 2.615 2.863 . 0 0 "[ . 1 . 2]" 1 35 1 13 PHE H 1 13 PHE QD 2.800 . 5.000 3.551 2.218 4.191 . 0 0 "[ . 1 . 2]" 1 36 1 13 PHE HA 1 14 ARG H 2.500 . 4.100 2.618 2.592 2.635 . 0 0 "[ . 1 . 2]" 1 37 1 13 PHE HA 1 17 ASP H 2.600 . 4.400 3.082 3.006 3.127 . 0 0 "[ . 1 . 2]" 1 38 1 13 PHE HA 1 16 MET H 3.400 . 3.550 3.589 3.332 3.697 0.147 20 0 "[ . 1 . 2]" 1 39 1 13 PHE HA 1 16 MET HB3 3.500 . 3.650 3.619 3.091 4.477 0.827 7 1 "[ . + 1 . 2]" 1 40 1 13 PHE O 1 17 ASP H 2.700 . 2.850 2.027 1.852 2.264 . 0 0 "[ . 1 . 2]" 1 41 1 13 PHE O 1 17 ASP N 3.700 . 3.850 3.000 2.825 3.229 . 0 0 "[ . 1 . 2]" 1 42 1 14 ARG HA 1 17 ASP H 3.400 . 3.550 3.545 3.352 3.628 0.078 9 0 "[ . 1 . 2]" 1 43 1 14 ARG HA 1 17 ASP QB 3.500 . 3.650 2.928 2.591 3.571 . 0 0 "[ . 1 . 2]" 1 44 1 14 ARG O 1 18 ASP H 2.700 . 2.850 1.845 1.763 2.029 . 0 0 "[ . 1 . 2]" 1 45 1 14 ARG O 1 18 ASP N 3.700 . 3.850 2.809 2.696 3.007 . 0 0 "[ . 1 . 2]" 1 46 1 15 ASP H 1 15 ASP HA 2.500 . 4.100 2.765 2.745 2.803 . 0 0 "[ . 1 . 2]" 1 47 1 15 ASP H 1 15 ASP HB2 2.700 . 4.700 2.736 2.072 3.623 . 0 0 "[ . 1 . 2]" 1 48 1 15 ASP H 1 15 ASP HB3 2.500 . 4.100 3.427 2.177 3.619 . 0 0 "[ . 1 . 2]" 1 49 1 15 ASP HA 1 18 ASP H 3.400 . 3.550 3.540 3.331 3.625 0.075 9 0 "[ . 1 . 2]" 1 50 1 15 ASP HA 1 18 ASP HB3 3.500 . 3.650 3.513 2.407 4.476 0.826 15 2 "[- . 1 + 2]" 1 51 1 15 ASP HB2 1 16 MET H 2.900 . 5.300 2.623 2.324 4.082 . 0 0 "[ . 1 . 2]" 1 52 1 15 ASP HB3 1 16 MET H 2.700 . 4.700 3.711 2.961 4.085 . 0 0 "[ . 1 . 2]" 1 53 1 15 ASP O 1 19 GLU N 3.700 . 3.850 2.898 2.729 3.114 . 0 0 "[ . 1 . 2]" 1 54 1 16 MET H 1 16 MET HA 2.600 . 4.400 2.777 2.748 2.826 . 0 0 "[ . 1 . 2]" 1 55 1 16 MET H 1 16 MET HB2 2.600 . 4.400 2.133 2.046 2.430 . 0 0 "[ . 1 . 2]" 1 56 1 16 MET H 1 16 MET HB3 2.500 . 4.100 3.165 2.630 3.475 . 0 0 "[ . 1 . 2]" 1 57 1 16 MET H 1 66 VAL CB 7.200 4.700 7.350 6.043 5.596 6.655 . 0 0 "[ . 1 . 2]" 1 58 1 16 MET HA 1 19 GLU QB 3.500 . 3.650 3.142 2.485 3.609 . 0 0 "[ . 1 . 2]" 1 59 1 16 MET HB2 1 17 ASP H 2.600 . 4.400 3.107 2.682 3.703 . 0 0 "[ . 1 . 2]" 1 60 1 16 MET O 1 20 GLU H 2.700 . 2.850 1.957 1.757 2.640 . 0 0 "[ . 1 . 2]" 1 61 1 16 MET O 1 20 GLU N 3.700 . 3.850 2.918 2.719 3.538 . 0 0 "[ . 1 . 2]" 1 62 1 17 ASP H 1 17 ASP HA 2.400 . 3.800 2.778 2.764 2.790 . 0 0 "[ . 1 . 2]" 1 63 1 17 ASP H 1 17 ASP QB 2.700 . 3.800 2.380 2.042 2.724 . 0 0 "[ . 1 . 2]" 1 64 1 17 ASP HA 1 20 GLU H 3.400 . 3.550 3.573 3.322 3.716 0.166 11 0 "[ . 1 . 2]" 1 65 1 17 ASP HA 1 20 GLU QB 3.500 . 3.650 2.689 2.187 3.381 . 0 0 "[ . 1 . 2]" 1 66 1 17 ASP QB 1 18 ASP H 2.600 . 4.400 2.341 1.962 2.872 . 0 0 "[ . 1 . 2]" 1 67 1 17 ASP O 1 21 SER H 2.700 . 2.850 1.819 1.725 1.965 . 0 0 "[ . 1 . 2]" 1 68 1 17 ASP O 1 21 SER N 3.700 . 3.850 2.723 2.580 2.917 . 0 0 "[ . 1 . 2]" 1 69 1 18 ASP H 1 18 ASP HA 2.500 . 4.100 2.767 2.731 2.789 . 0 0 "[ . 1 . 2]" 1 70 1 18 ASP H 1 18 ASP HB2 2.300 . 3.500 2.423 2.073 3.165 . 0 0 "[ . 1 . 2]" 1 71 1 18 ASP HA 1 18 ASP HB2 2.600 . 4.400 2.948 2.765 3.030 . 0 0 "[ . 1 . 2]" 1 72 1 18 ASP HA 1 21 SER H 2.800 . 5.000 3.161 3.067 3.216 . 0 0 "[ . 1 . 2]" 1 73 1 18 ASP HA 1 21 SER H 3.400 . 3.550 3.575 3.391 3.674 0.124 15 0 "[ . 1 . 2]" 1 74 1 18 ASP HA 1 21 SER HB3 3.500 . 3.650 3.370 2.290 4.316 0.666 12 1 "[ . 1 + . 2]" 1 75 1 18 ASP O 1 22 TRP H 2.700 . 2.850 2.009 1.841 2.304 . 0 0 "[ . 1 . 2]" 1 76 1 18 ASP O 1 22 TRP N 3.700 . 3.850 2.874 2.551 3.183 . 0 0 "[ . 1 . 2]" 1 77 1 19 GLU HA 1 22 TRP H 3.400 . 3.550 3.224 3.013 3.599 0.049 11 0 "[ . 1 . 2]" 1 78 1 19 GLU HA 1 22 TRP HB3 3.500 . 3.650 2.745 1.941 3.719 0.069 8 0 "[ . 1 . 2]" 1 79 1 19 GLU QB 1 20 GLU H 2.500 . 4.100 1.974 1.725 2.205 . 0 0 "[ . 1 . 2]" 1 80 1 19 GLU QB 1 91 PHE H 2.900 . 5.300 4.832 4.483 5.193 . 0 0 "[ . 1 . 2]" 1 81 1 19 GLU QG 1 20 GLU H 2.300 . 3.500 3.209 1.596 4.023 0.523 20 1 "[ . 1 . +]" 1 82 1 19 GLU QG 1 21 SER H 2.600 . 4.400 3.897 3.299 4.307 . 0 0 "[ . 1 . 2]" 1 83 1 19 GLU O 1 23 ILE H 2.700 . 2.850 2.249 1.777 2.913 0.063 11 0 "[ . 1 . 2]" 1 84 1 19 GLU O 1 23 ILE N 3.700 . 3.850 3.158 2.679 3.817 . 0 0 "[ . 1 . 2]" 1 85 1 20 GLU H 1 20 GLU HA 2.700 . 4.700 2.752 2.717 2.837 . 0 0 "[ . 1 . 2]" 1 86 1 20 GLU H 1 21 SER H 2.400 . 3.800 2.806 2.547 2.955 . 0 0 "[ . 1 . 2]" 1 87 1 20 GLU H 1 91 PHE QB 5.000 2.500 5.150 5.228 4.707 5.321 0.171 13 0 "[ . 1 . 2]" 1 88 1 20 GLU H 1 91 PHE QD 5.000 2.500 5.150 3.810 3.150 5.038 . 0 0 "[ . 1 . 2]" 1 89 1 20 GLU H 1 91 PHE QE 5.000 2.500 5.150 3.364 2.469 4.829 0.031 3 0 "[ . 1 . 2]" 1 90 1 20 GLU H 1 91 PHE HZ 5.000 2.500 5.150 5.118 4.161 5.409 0.259 11 0 "[ . 1 . 2]" 1 91 1 20 GLU HA 1 20 GLU QG 2.500 . 4.100 2.577 2.280 3.080 . 0 0 "[ . 1 . 2]" 1 92 1 20 GLU HA 1 23 ILE H 3.400 . 3.550 3.548 3.365 3.663 0.113 4 0 "[ . 1 . 2]" 1 93 1 20 GLU HA 1 23 ILE HB 3.500 . 3.650 3.300 2.574 3.685 0.035 11 0 "[ . 1 . 2]" 1 94 1 20 GLU QB 1 21 SER H 2.700 . 4.700 2.636 2.401 2.780 . 0 0 "[ . 1 . 2]" 1 95 1 20 GLU O 1 24 LYS H 2.700 . 2.850 2.479 2.007 2.862 0.012 4 0 "[ . 1 . 2]" 1 96 1 20 GLU O 1 24 LYS N 3.700 . 3.850 3.437 2.978 3.797 . 0 0 "[ . 1 . 2]" 1 97 1 21 SER H 1 21 SER HB2 2.200 . 3.300 2.310 2.100 3.287 . 0 0 "[ . 1 . 2]" 1 98 1 21 SER HA 1 24 LYS H 3.400 . 3.550 3.510 3.235 3.619 0.069 15 0 "[ . 1 . 2]" 1 99 1 21 SER HA 1 24 LYS HB2 3.500 . 3.650 3.343 2.390 4.223 0.573 18 1 "[ . 1 . + 2]" 1 100 1 21 SER QB 1 22 TRP H 2.400 . 3.800 2.408 2.251 2.564 . 0 0 "[ . 1 . 2]" 1 101 1 21 SER O 1 25 GLU H 2.700 . 2.850 1.981 1.852 2.292 . 0 0 "[ . 1 . 2]" 1 102 1 21 SER O 1 25 GLU N 3.700 . 3.850 2.936 2.777 3.256 . 0 0 "[ . 1 . 2]" 1 103 1 22 TRP H 1 22 TRP HB2 2.500 . 4.100 2.770 2.686 3.233 . 0 0 "[ . 1 . 2]" 1 104 1 22 TRP H 1 22 TRP HB3 2.400 . 3.800 2.421 2.177 2.586 . 0 0 "[ . 1 . 2]" 1 105 1 22 TRP H 1 23 ILE H 2.500 . 4.100 2.843 2.665 2.991 . 0 0 "[ . 1 . 2]" 1 106 1 22 TRP HA 1 23 ILE H 2.700 . 4.700 2.670 2.621 2.720 . 0 0 "[ . 1 . 2]" 1 107 1 22 TRP HA 1 25 GLU H 3.400 . 3.550 3.450 3.247 3.607 0.057 20 0 "[ . 1 . 2]" 1 108 1 22 TRP HA 1 25 GLU HB3 3.500 . 3.650 3.138 2.213 4.143 0.493 11 0 "[ . 1 . 2]" 1 109 1 22 TRP HB2 1 23 ILE H 2.800 . 5.000 3.969 3.704 4.137 . 0 0 "[ . 1 . 2]" 1 110 1 22 TRP HB3 1 23 ILE H 2.700 . 4.700 2.636 2.222 3.144 . 0 0 "[ . 1 . 2]" 1 111 1 22 TRP HD1 1 26 LYS HB2 5.000 2.500 5.150 4.557 3.489 5.187 0.037 2 0 "[ . 1 . 2]" 1 112 1 22 TRP HE1 1 26 LYS HB2 5.000 2.500 5.150 3.591 2.469 4.550 0.031 13 0 "[ . 1 . 2]" 1 113 1 22 TRP HE1 1 26 LYS HB3 5.000 2.500 5.150 4.849 3.208 5.249 0.099 2 0 "[ . 1 . 2]" 1 114 1 22 TRP HE1 1 59 HIS HD2 5.000 2.500 5.150 4.745 2.435 5.322 0.172 19 0 "[ . 1 . 2]" 1 115 1 22 TRP HE1 1 59 HIS HE1 4.000 . 4.150 3.998 2.848 4.305 0.155 19 0 "[ . 1 . 2]" 1 116 1 22 TRP HE3 1 26 LYS HB2 5.000 2.500 5.150 5.206 4.997 5.477 0.327 10 0 "[ . 1 . 2]" 1 117 1 22 TRP HE3 1 59 HIS HD2 5.000 2.500 5.150 5.123 4.421 5.464 0.314 13 0 "[ . 1 . 2]" 1 118 1 22 TRP HE3 1 63 ILE CD1 5.000 2.500 5.150 5.218 4.610 5.727 0.577 4 1 "[ +. 1 . 2]" 1 119 1 22 TRP HH2 1 26 LYS HB2 5.000 2.500 5.150 4.802 4.086 5.618 0.468 15 0 "[ . 1 . 2]" 1 120 1 22 TRP HH2 1 59 HIS HD2 5.000 2.500 5.150 3.039 2.367 4.542 0.133 15 0 "[ . 1 . 2]" 1 121 1 22 TRP HH2 1 63 ILE CD1 6.000 3.500 6.150 5.396 3.439 6.381 0.231 4 0 "[ . 1 . 2]" 1 122 1 22 TRP HZ2 1 26 LYS HB2 5.000 2.500 5.150 3.754 3.129 4.630 . 0 0 "[ . 1 . 2]" 1 123 1 22 TRP HZ2 1 26 LYS HB3 5.000 2.500 5.150 4.726 4.208 5.178 0.028 8 0 "[ . 1 . 2]" 1 124 1 22 TRP HZ2 1 59 HIS HD2 5.000 2.500 5.150 3.219 2.594 4.024 . 0 0 "[ . 1 . 2]" 1 125 1 22 TRP HZ3 1 23 ILE H 2.800 . 5.000 4.510 4.172 5.170 0.170 13 0 "[ . 1 . 2]" 1 126 1 22 TRP O 1 26 LYS H 2.700 . 2.850 1.819 1.735 1.941 . 0 0 "[ . 1 . 2]" 1 127 1 22 TRP O 1 26 LYS N 3.700 . 3.850 2.738 2.545 2.905 . 0 0 "[ . 1 . 2]" 1 128 1 23 ILE H 1 23 ILE HB 2.500 . 4.100 2.478 2.125 2.765 . 0 0 "[ . 1 . 2]" 1 129 1 23 ILE H 1 24 LYS QB 2.900 . 5.300 4.498 4.118 5.215 . 0 0 "[ . 1 . 2]" 1 130 1 23 ILE H 1 26 LYS HB3 2.900 . 5.300 5.120 4.619 5.498 0.198 12 0 "[ . 1 . 2]" 1 131 1 23 ILE HA 1 26 LYS H 3.400 . 3.550 3.537 3.254 3.659 0.109 13 0 "[ . 1 . 2]" 1 132 1 23 ILE HA 1 26 LYS HB3 3.500 . 3.650 2.809 2.282 3.113 . 0 0 "[ . 1 . 2]" 1 133 1 23 ILE O 1 27 LYS H 2.700 . 2.850 1.867 1.731 2.203 . 0 0 "[ . 1 . 2]" 1 134 1 23 ILE O 1 27 LYS N 3.700 . 3.850 2.835 2.696 3.160 . 0 0 "[ . 1 . 2]" 1 135 1 24 LYS H 1 24 LYS HA 2.400 . 3.800 2.776 2.739 2.811 . 0 0 "[ . 1 . 2]" 1 136 1 24 LYS H 1 24 LYS QB 2.200 . 3.300 2.373 2.017 2.893 . 0 0 "[ . 1 . 2]" 1 137 1 24 LYS H 1 24 LYS QD 2.800 . 5.000 4.127 3.204 4.630 . 0 0 "[ . 1 . 2]" 1 138 1 24 LYS HA 1 25 GLU H 2.400 . 3.800 2.701 2.671 2.730 . 0 0 "[ . 1 . 2]" 1 139 1 24 LYS HA 1 27 LYS H 3.400 . 3.550 3.596 3.548 3.654 0.104 15 0 "[ . 1 . 2]" 1 140 1 24 LYS HA 1 27 LYS HB3 3.500 . 3.650 3.204 2.613 4.518 0.868 11 2 "[ . 1+ . -]" 1 141 1 24 LYS HA 1 28 LEU H 2.300 . 3.500 2.774 2.742 2.818 . 0 0 "[ . 1 . 2]" 1 142 1 24 LYS O 1 28 LEU H 2.700 . 2.850 2.122 1.944 2.459 . 0 0 "[ . 1 . 2]" 1 143 1 24 LYS O 1 28 LEU N 3.700 . 3.850 3.046 2.841 3.399 . 0 0 "[ . 1 . 2]" 1 144 1 25 GLU H 1 25 GLU HB2 2.200 . 3.300 2.489 2.113 3.386 0.086 6 0 "[ . 1 . 2]" 1 145 1 25 GLU HA 1 28 LEU H 3.400 . 3.550 3.579 3.463 3.639 0.089 20 0 "[ . 1 . 2]" 1 146 1 25 GLU HA 1 29 LEU H 2.800 . 5.000 3.350 3.261 3.425 . 0 0 "[ . 1 . 2]" 1 147 1 25 GLU HA 1 28 LEU HB3 3.500 . 3.650 3.217 2.384 3.658 0.008 17 0 "[ . 1 . 2]" 1 148 1 25 GLU QB 1 26 LYS H 2.700 . 4.700 2.688 2.385 3.247 . 0 0 "[ . 1 . 2]" 1 149 1 25 GLU O 1 29 LEU H 2.700 . 2.850 2.177 1.920 2.535 . 0 0 "[ . 1 . 2]" 1 150 1 25 GLU O 1 29 LEU N 3.700 . 3.850 3.058 2.748 3.439 . 0 0 "[ . 1 . 2]" 1 151 1 26 LYS H 1 26 LYS HA 2.700 . 4.700 2.818 2.790 2.870 . 0 0 "[ . 1 . 2]" 1 152 1 26 LYS H 1 26 LYS HB2 2.600 . 4.400 2.656 2.206 3.013 . 0 0 "[ . 1 . 2]" 1 153 1 26 LYS H 1 26 LYS HB3 2.800 . 5.000 2.437 2.135 2.962 . 0 0 "[ . 1 . 2]" 1 154 1 26 LYS H 1 27 LYS H 2.500 . 4.100 2.693 2.470 2.817 . 0 0 "[ . 1 . 2]" 1 155 1 26 LYS H 1 27 LYS H 2.200 . 3.300 2.436 2.292 2.503 . 0 0 "[ . 1 . 2]" 1 156 1 26 LYS HA 1 29 LEU H 3.400 . 3.550 3.240 3.047 3.519 . 0 0 "[ . 1 . 2]" 1 157 1 26 LYS HA 1 29 LEU QB 3.500 . 3.650 2.533 2.131 3.198 . 0 0 "[ . 1 . 2]" 1 158 1 26 LYS HB2 1 27 LYS H 2.700 . 4.700 3.883 3.523 4.065 . 0 0 "[ . 1 . 2]" 1 159 1 26 LYS HB3 1 27 LYS H 2.800 . 5.000 2.600 2.406 2.793 . 0 0 "[ . 1 . 2]" 1 160 1 26 LYS O 1 30 VAL H 2.700 . 2.850 2.060 1.881 2.314 . 0 0 "[ . 1 . 2]" 1 161 1 26 LYS O 1 30 VAL N 3.700 . 3.850 2.994 2.810 3.267 . 0 0 "[ . 1 . 2]" 1 162 1 27 LYS H 1 27 LYS HA 2.700 . 4.700 2.772 2.743 2.798 . 0 0 "[ . 1 . 2]" 1 163 1 27 LYS H 1 27 LYS QB 2.300 . 3.500 2.228 2.048 2.407 . 0 0 "[ . 1 . 2]" 1 164 1 27 LYS H 1 28 LEU H 2.600 . 4.400 2.785 2.678 2.889 . 0 0 "[ . 1 . 2]" 1 165 1 27 LYS H 1 28 LEU QD 2.800 . 5.000 4.256 3.727 5.247 0.247 6 0 "[ . 1 . 2]" 1 166 1 27 LYS HA 1 30 VAL H 3.400 . 3.550 3.516 3.355 3.626 0.076 14 0 "[ . 1 . 2]" 1 167 1 27 LYS HA 1 30 VAL H 2.400 . 3.800 2.686 2.647 2.742 . 0 0 "[ . 1 . 2]" 1 168 1 27 LYS HA 1 31 SER H 2.700 . 4.700 3.408 3.357 3.469 . 0 0 "[ . 1 . 2]" 1 169 1 27 LYS HA 1 30 VAL HB 3.500 . 3.650 3.207 2.499 3.677 0.027 9 0 "[ . 1 . 2]" 1 170 1 27 LYS O 1 31 SER H 2.700 . 2.850 2.290 1.999 2.805 . 0 0 "[ . 1 . 2]" 1 171 1 27 LYS O 1 31 SER N 3.700 . 3.850 3.207 2.862 3.667 . 0 0 "[ . 1 . 2]" 1 172 1 28 LEU H 1 28 LEU HB2 2.100 . 3.000 2.333 2.054 2.853 . 0 0 "[ . 1 . 2]" 1 173 1 28 LEU H 1 28 LEU MD2 2.700 . 4.700 4.003 2.909 4.367 . 0 0 "[ . 1 . 2]" 1 174 1 28 LEU HA 1 31 SER H 3.400 . 3.550 3.463 3.233 3.605 0.055 9 0 "[ . 1 . 2]" 1 175 1 28 LEU HA 1 31 SER QB 3.500 . 3.650 3.027 2.226 3.594 . 0 0 "[ . 1 . 2]" 1 176 1 28 LEU HB2 1 29 LEU H 2.200 . 3.300 2.166 2.025 2.590 . 0 0 "[ . 1 . 2]" 1 177 1 28 LEU MD1 1 31 SER H 2.700 . 4.700 2.974 1.933 3.271 . 0 0 "[ . 1 . 2]" 1 178 1 28 LEU MD2 1 29 LEU H 2.700 . 4.700 4.142 3.024 4.717 0.017 16 0 "[ . 1 . 2]" 1 179 1 28 LEU O 1 32 SER H 2.700 . 2.850 2.315 1.926 2.662 . 0 0 "[ . 1 . 2]" 1 180 1 28 LEU O 1 32 SER N 3.700 . 3.850 3.126 2.673 3.532 . 0 0 "[ . 1 . 2]" 1 181 1 29 LEU H 1 29 LEU HA 2.500 . 4.100 2.796 2.764 2.822 . 0 0 "[ . 1 . 2]" 1 182 1 29 LEU HA 1 32 SER H 3.400 . 3.550 3.377 3.081 3.582 0.032 16 0 "[ . 1 . 2]" 1 183 1 29 LEU HA 1 32 SER QB 3.500 . 3.650 3.004 2.205 3.388 . 0 0 "[ . 1 . 2]" 1 184 1 29 LEU QB 1 30 VAL H 2.500 . 4.100 2.499 2.266 2.701 . 0 0 "[ . 1 . 2]" 1 185 1 30 VAL H 1 30 VAL HB 2.400 . 3.800 2.585 2.109 2.835 . 0 0 "[ . 1 . 2]" 1 186 1 30 VAL H 1 30 VAL MG2 2.300 . 3.500 2.262 1.788 3.502 0.002 6 0 "[ . 1 . 2]" 1 187 1 30 VAL HB 1 31 SER H 2.800 . 5.000 2.693 2.384 3.406 . 0 0 "[ . 1 . 2]" 1 188 1 30 VAL MG1 1 31 SER HA 2.600 . 4.400 3.299 2.758 3.722 . 0 0 "[ . 1 . 2]" 1 189 1 31 SER H 1 31 SER HA 2.500 . 4.100 2.803 2.755 2.878 . 0 0 "[ . 1 . 2]" 1 190 1 31 SER H 1 31 SER QB 2.400 . 3.800 2.536 2.060 2.864 . 0 0 "[ . 1 . 2]" 1 191 1 31 SER HA 1 32 SER H 2.400 . 3.800 2.744 2.706 2.763 . 0 0 "[ . 1 . 2]" 1 192 1 31 SER HA 1 33 GLU H 2.400 . 3.800 3.443 3.350 3.504 . 0 0 "[ . 1 . 2]" 1 193 1 31 SER HA 1 34 ASP H 2.700 . 4.700 4.083 3.369 4.771 0.071 2 0 "[ . 1 . 2]" 1 194 1 31 SER QB 1 32 SER H 2.300 . 3.500 2.358 2.052 2.653 . 0 0 "[ . 1 . 2]" 1 195 1 32 SER H 1 33 GLU H 2.800 . 5.000 2.536 2.346 2.754 . 0 0 "[ . 1 . 2]" 1 196 1 32 SER HA 1 35 TYR H 2.600 . 4.400 2.675 2.268 2.953 . 0 0 "[ . 1 . 2]" 1 197 1 33 GLU H 1 33 GLU HA 2.700 . 4.700 2.661 2.252 2.948 . 0 0 "[ . 1 . 2]" 1 198 1 33 GLU H 1 33 GLU QB 2.600 . 4.400 2.647 2.053 3.328 . 0 0 "[ . 1 . 2]" 1 199 1 33 GLU HA 1 34 ASP H 2.400 . 3.800 3.096 2.230 3.568 . 0 0 "[ . 1 . 2]" 1 200 1 33 GLU QB 1 34 ASP H 2.700 . 4.700 3.254 2.061 4.050 . 0 0 "[ . 1 . 2]" 1 201 1 34 ASP H 1 34 ASP HA 2.600 . 4.400 2.736 2.260 2.951 . 0 0 "[ . 1 . 2]" 1 202 1 34 ASP H 1 34 ASP QB 2.400 . 3.800 2.583 2.087 3.087 . 0 0 "[ . 1 . 2]" 1 203 1 34 ASP HA 1 35 TYR H 2.400 . 3.800 2.663 2.115 3.576 . 0 0 "[ . 1 . 2]" 1 204 1 35 TYR H 1 35 TYR QB 2.300 . 3.500 2.820 2.045 3.424 . 0 0 "[ . 1 . 2]" 1 205 1 35 TYR HA 1 36 GLY H 2.600 . 4.400 2.998 2.149 3.587 . 0 0 "[ . 1 . 2]" 1 206 1 35 TYR QB 1 36 GLY H 2.900 . 5.300 3.126 1.748 4.004 . 0 0 "[ . 1 . 2]" 1 207 1 36 GLY H 1 36 GLY QA 2.300 . 3.500 2.281 2.185 2.501 . 0 0 "[ . 1 . 2]" 1 208 1 36 GLY QA 1 37 ARG H 2.600 . 4.400 2.325 2.102 2.915 . 0 0 "[ . 1 . 2]" 1 209 1 37 ARG H 1 37 ARG HA 2.700 . 4.700 2.753 2.264 2.951 . 0 0 "[ . 1 . 2]" 1 210 1 37 ARG H 1 37 ARG HB3 2.800 . 5.000 3.122 2.256 3.899 . 0 0 "[ . 1 . 2]" 1 211 1 37 ARG HA 1 38 ASP H 2.400 . 3.800 2.419 2.085 3.560 . 0 0 "[ . 1 . 2]" 1 212 1 37 ARG HA 1 39 LEU H 2.700 . 4.700 2.524 2.212 2.850 . 0 0 "[ . 1 . 2]" 1 213 1 37 ARG HA 1 40 THR H 2.700 . 4.700 4.688 4.203 4.862 0.162 5 0 "[ . 1 . 2]" 1 214 1 37 ARG QB 1 38 ASP H 2.900 . 5.300 3.456 1.993 4.034 . 0 0 "[ . 1 . 2]" 1 215 1 37 ARG HB3 1 40 THR H 2.900 . 5.300 3.044 2.003 3.957 . 0 0 "[ . 1 . 2]" 1 216 1 37 ARG QD 1 39 LEU QB 2.000 . 2.800 2.536 1.921 2.889 0.089 20 0 "[ . 1 . 2]" 1 217 1 38 ASP H 1 38 ASP QB 2.600 . 4.400 2.821 2.281 3.356 . 0 0 "[ . 1 . 2]" 1 218 1 38 ASP H 1 41 GLY HA2 2.300 . 3.500 2.787 2.756 2.805 . 0 0 "[ . 1 . 2]" 1 219 1 38 ASP HB2 1 39 LEU H 2.900 . 5.300 3.777 2.320 4.648 . 0 0 "[ . 1 . 2]" 1 220 1 39 LEU H 1 39 LEU QB 2.400 . 3.800 2.573 2.057 3.241 . 0 0 "[ . 1 . 2]" 1 221 1 39 LEU HA 1 39 LEU MD1 2.300 . 3.500 2.886 2.061 3.900 0.400 8 0 "[ . 1 . 2]" 1 222 1 39 LEU HA 1 39 LEU MD2 2.500 . 4.100 3.019 1.873 3.925 . 0 0 "[ . 1 . 2]" 1 223 1 40 THR H 1 40 THR HA 2.300 . 3.500 2.635 2.323 2.768 . 0 0 "[ . 1 . 2]" 1 224 1 40 THR H 1 40 THR MG 2.900 . 5.300 2.933 1.858 4.055 . 0 0 "[ . 1 . 2]" 1 225 1 40 THR HA 1 41 GLY H 2.400 . 3.800 2.366 2.067 2.602 . 0 0 "[ . 1 . 2]" 1 226 1 40 THR MG 1 44 ASN HA 2.400 . 3.800 3.828 3.715 3.889 0.089 5 0 "[ . 1 . 2]" 1 227 1 41 GLY H 1 41 GLY HA3 2.500 . 4.100 2.303 2.290 2.324 . 0 0 "[ . 1 . 2]" 1 228 1 41 GLY QA 1 44 ASN H 4.400 . 4.550 3.552 3.257 3.957 . 0 0 "[ . 1 . 2]" 1 229 1 41 GLY QA 1 44 ASN HB3 4.500 . 4.650 2.668 2.154 4.427 . 0 0 "[ . 1 . 2]" 1 230 1 41 GLY HA2 1 42 VAL H 2.600 . 4.400 3.566 3.548 3.584 . 0 0 "[ . 1 . 2]" 1 231 1 41 GLY HA3 1 42 VAL H 2.500 . 4.100 2.430 2.361 2.505 . 0 0 "[ . 1 . 2]" 1 232 1 41 GLY HA3 1 45 LEU H 2.600 . 4.400 2.792 2.755 2.812 . 0 0 "[ . 1 . 2]" 1 233 1 41 GLY O 1 45 LEU H 2.700 . 2.850 1.859 1.779 1.946 . 0 0 "[ . 1 . 2]" 1 234 1 41 GLY O 1 45 LEU N 3.700 . 3.850 2.747 2.566 2.860 . 0 0 "[ . 1 . 2]" 1 235 1 42 VAL H 1 42 VAL HB 2.500 . 4.100 3.092 2.565 3.626 . 0 0 "[ . 1 . 2]" 1 236 1 42 VAL H 1 42 VAL QG 2.600 . 4.400 1.872 1.733 2.034 . 0 0 "[ . 1 . 2]" 1 237 1 42 VAL HA 1 45 LEU H 3.400 . 3.550 3.580 3.379 3.646 0.096 8 0 "[ . 1 . 2]" 1 238 1 42 VAL HA 1 45 LEU MD2 2.300 . 3.500 2.549 1.965 3.372 . 0 0 "[ . 1 . 2]" 1 239 1 42 VAL HA 1 45 LEU HB2 3.500 . 3.650 3.174 2.683 3.675 0.025 5 0 "[ . 1 . 2]" 1 240 1 42 VAL HA 1 45 LEU MD2 2.600 . 4.400 3.318 2.123 4.477 0.077 14 0 "[ . 1 . 2]" 1 241 1 42 VAL HA 1 45 LEU MD2 2.300 . 3.500 2.989 2.120 3.501 0.001 17 0 "[ . 1 . 2]" 1 242 1 42 VAL O 1 46 ARG H 2.700 . 2.850 2.147 1.921 2.492 . 0 0 "[ . 1 . 2]" 1 243 1 42 VAL O 1 46 ARG N 3.700 . 3.850 3.120 2.898 3.455 . 0 0 "[ . 1 . 2]" 1 244 1 43 GLN H 1 43 GLN HA 2.600 . 4.400 2.804 2.774 2.834 . 0 0 "[ . 1 . 2]" 1 245 1 43 GLN H 1 43 GLN QB 2.500 . 4.100 2.255 2.060 2.667 . 0 0 "[ . 1 . 2]" 1 246 1 43 GLN H 1 43 GLN QG 2.800 . 5.000 3.254 2.012 4.072 . 0 0 "[ . 1 . 2]" 1 247 1 43 GLN HA 1 46 ARG H 3.400 . 3.550 3.548 3.456 3.644 0.094 6 0 "[ . 1 . 2]" 1 248 1 43 GLN HA 1 46 ARG H 2.500 . 4.100 2.681 2.654 2.715 . 0 0 "[ . 1 . 2]" 1 249 1 43 GLN HA 1 46 ARG HB2 3.500 . 3.650 3.074 2.438 3.697 0.047 18 0 "[ . 1 . 2]" 1 250 1 43 GLN QB 1 44 ASN HA 2.500 . 4.100 3.897 3.778 4.141 0.041 14 0 "[ . 1 . 2]" 1 251 1 43 GLN O 1 47 LYS H 2.700 . 2.850 2.092 1.948 2.249 . 0 0 "[ . 1 . 2]" 1 252 1 43 GLN O 1 47 LYS N 3.700 . 3.850 2.986 2.812 3.176 . 0 0 "[ . 1 . 2]" 1 253 1 44 ASN H 1 44 ASN QB 2.600 . 4.400 2.162 2.051 2.243 . 0 0 "[ . 1 . 2]" 1 254 1 44 ASN HA 1 47 LYS H 3.400 . 3.550 3.521 3.290 3.595 0.045 12 0 "[ . 1 . 2]" 1 255 1 44 ASN HA 1 47 LYS HB2 2.600 . 4.400 3.285 2.104 4.486 0.086 1 0 "[ . 1 . 2]" 1 256 1 44 ASN HA 1 47 LYS QB 2.400 . 3.800 2.559 2.073 3.239 . 0 0 "[ . 1 . 2]" 1 257 1 44 ASN HA 1 47 LYS HB3 3.500 . 3.650 3.295 2.129 4.431 0.781 20 6 "[ - *. *** . +]" 1 258 1 44 ASN HA 1 47 LYS QD 2.500 . 4.100 3.195 2.062 4.146 0.046 5 0 "[ . 1 . 2]" 1 259 1 44 ASN HA 1 47 LYS HD2 2.500 . 4.100 3.085 2.019 3.786 . 0 0 "[ . 1 . 2]" 1 260 1 44 ASN HA 1 47 LYS HE3 2.600 . 4.400 3.555 2.046 5.384 0.984 6 3 "[ .+ 1 -. * 2]" 1 261 1 44 ASN HA 1 47 LYS QG 2.500 . 4.100 3.626 2.021 3.978 . 0 0 "[ . 1 . 2]" 1 262 1 44 ASN QB 1 45 LEU H 2.800 . 5.000 2.631 2.304 3.136 . 0 0 "[ . 1 . 2]" 1 263 1 44 ASN O 1 48 LYS H 2.700 . 2.850 1.994 1.810 2.335 . 0 0 "[ . 1 . 2]" 1 264 1 44 ASN O 1 48 LYS N 3.700 . 3.850 2.916 2.732 3.286 . 0 0 "[ . 1 . 2]" 1 265 1 45 LEU H 1 45 LEU QB 2.500 . 4.100 2.217 1.989 2.484 . 0 0 "[ . 1 . 2]" 1 266 1 45 LEU H 1 46 ARG QB 2.600 . 4.400 4.188 3.629 4.422 0.022 13 0 "[ . 1 . 2]" 1 267 1 45 LEU HA 1 45 LEU MD2 2.200 . 3.300 2.190 1.823 2.779 . 0 0 "[ . 1 . 2]" 1 268 1 45 LEU HA 1 48 LYS H 2.400 . 3.800 2.605 2.558 2.637 . 0 0 "[ . 1 . 2]" 1 269 1 45 LEU HA 1 48 LYS H 3.400 . 3.550 3.425 3.196 3.591 0.041 6 0 "[ . 1 . 2]" 1 270 1 45 LEU HA 1 48 LYS HB2 3.500 . 3.650 3.045 2.388 4.021 0.371 7 0 "[ . 1 . 2]" 1 271 1 45 LEU HB3 1 45 LEU MD2 2.500 . 4.100 1.827 1.764 2.006 . 0 0 "[ . 1 . 2]" 1 272 1 45 LEU O 1 49 HIS H 2.700 . 2.850 1.915 1.781 2.116 . 0 0 "[ . 1 . 2]" 1 273 1 45 LEU O 1 49 HIS N 3.700 . 3.850 2.869 2.730 3.065 . 0 0 "[ . 1 . 2]" 1 274 1 46 ARG H 1 46 ARG QB 2.500 . 4.100 2.145 2.047 2.318 . 0 0 "[ . 1 . 2]" 1 275 1 46 ARG HA 1 47 LYS H 2.500 . 4.100 2.712 2.682 2.741 . 0 0 "[ . 1 . 2]" 1 276 1 46 ARG HA 1 49 HIS H 3.400 . 3.550 3.503 3.313 3.595 0.045 10 0 "[ . 1 . 2]" 1 277 1 46 ARG HA 1 49 HIS HB3 3.500 . 3.650 3.360 2.445 4.511 0.861 11 2 "[ . 1+ - 2]" 1 278 1 46 ARG HE 1 50 LYS H 2.600 . 4.400 3.165 2.050 4.018 . 0 0 "[ . 1 . 2]" 1 279 1 46 ARG QG 1 49 HIS HB3 2.500 . 4.100 3.860 2.950 5.050 0.950 11 3 "[ .-* 1+ . 2]" 1 280 1 46 ARG O 1 50 LYS H 2.700 . 2.850 2.110 1.830 2.704 . 0 0 "[ . 1 . 2]" 1 281 1 46 ARG O 1 50 LYS N 3.700 . 3.850 3.071 2.722 3.657 . 0 0 "[ . 1 . 2]" 1 282 1 47 LYS H 1 47 LYS QB 2.200 . 3.300 2.181 2.025 2.393 . 0 0 "[ . 1 . 2]" 1 283 1 47 LYS H 1 47 LYS HD2 2.800 . 5.000 3.097 2.402 3.721 . 0 0 "[ . 1 . 2]" 1 284 1 47 LYS HA 1 51 ARG H 2.900 . 5.300 3.349 3.183 3.511 . 0 0 "[ . 1 . 2]" 1 285 1 47 LYS HA 1 50 LYS H 3.400 . 3.550 3.592 3.452 3.650 0.100 15 0 "[ . 1 . 2]" 1 286 1 47 LYS HA 1 50 LYS HB2 3.500 . 3.650 3.076 2.451 3.669 0.019 7 0 "[ . 1 . 2]" 1 287 1 47 LYS HB3 1 48 LYS H 2.200 . 3.300 2.165 2.022 2.580 . 0 0 "[ . 1 . 2]" 1 288 1 47 LYS O 1 51 ARG H 2.700 . 2.850 2.177 1.950 2.583 . 0 0 "[ . 1 . 2]" 1 289 1 47 LYS O 1 51 ARG N 3.700 . 3.850 3.107 2.837 3.474 . 0 0 "[ . 1 . 2]" 1 290 1 48 LYS HA 1 51 ARG H 3.400 . 3.550 3.487 3.286 3.609 0.059 16 0 "[ . 1 . 2]" 1 291 1 48 LYS HA 1 51 ARG HB3 3.500 . 3.650 3.293 2.506 4.007 0.357 7 0 "[ . 1 . 2]" 1 292 1 48 LYS QB 1 49 HIS H 2.800 . 5.000 2.522 2.336 2.674 . 0 0 "[ . 1 . 2]" 1 293 1 48 LYS O 1 52 LEU H 2.700 . 2.850 1.946 1.775 2.326 . 0 0 "[ . 1 . 2]" 1 294 1 48 LYS O 1 52 LEU N 3.700 . 3.850 2.824 2.532 3.268 . 0 0 "[ . 1 . 2]" 1 295 1 49 HIS H 1 49 HIS HA 2.900 . 5.300 2.771 2.742 2.809 . 0 0 "[ . 1 . 2]" 1 296 1 49 HIS H 1 49 HIS QB 2.600 . 4.400 2.183 2.049 2.527 . 0 0 "[ . 1 . 2]" 1 297 1 49 HIS HA 1 50 LYS H 2.900 . 5.300 3.573 3.535 3.589 . 0 0 "[ . 1 . 2]" 1 298 1 49 HIS HA 1 52 LEU H 3.400 . 3.550 3.353 3.194 3.561 0.011 3 0 "[ . 1 . 2]" 1 299 1 49 HIS HA 1 52 LEU HB3 3.500 . 3.650 3.339 2.437 4.437 0.787 3 4 "[ -+** 1 . 2]" 1 300 1 49 HIS HA 1 52 LEU QD 2.100 . 3.000 2.843 2.150 3.047 0.047 16 0 "[ . 1 . 2]" 1 301 1 49 HIS QB 1 50 LYS H 2.700 . 4.700 2.410 2.179 2.787 . 0 0 "[ . 1 . 2]" 1 302 1 49 HIS HB2 1 50 LYS H 2.900 . 5.300 3.095 2.110 3.978 . 0 0 "[ . 1 . 2]" 1 303 1 49 HIS O 1 53 GLU H 2.700 . 2.850 1.975 1.796 2.290 . 0 0 "[ . 1 . 2]" 1 304 1 49 HIS O 1 53 GLU N 3.700 . 3.850 2.924 2.757 3.226 . 0 0 "[ . 1 . 2]" 1 305 1 50 LYS H 1 50 LYS HG3 2.600 . 4.400 3.795 2.640 4.528 0.128 6 0 "[ . 1 . 2]" 1 306 1 50 LYS HA 1 51 ARG H 2.600 . 4.400 2.716 2.699 2.737 . 0 0 "[ . 1 . 2]" 1 307 1 50 LYS HA 1 53 GLU H 2.800 . 5.000 3.446 3.320 3.495 . 0 0 "[ . 1 . 2]" 1 308 1 50 LYS HA 1 53 GLU H 3.400 . 3.550 3.565 3.416 3.636 0.086 10 0 "[ . 1 . 2]" 1 309 1 50 LYS HA 1 53 GLU QB 3.500 . 3.650 2.965 2.234 3.584 . 0 0 "[ . 1 . 2]" 1 310 1 50 LYS HG2 1 52 LEU H 2.600 . 4.400 4.192 2.822 4.448 0.048 9 0 "[ . 1 . 2]" 1 311 1 50 LYS O 1 54 ALA H 2.700 . 2.850 2.236 1.912 2.630 . 0 0 "[ . 1 . 2]" 1 312 1 50 LYS O 1 54 ALA N 3.700 . 3.850 3.199 2.872 3.585 . 0 0 "[ . 1 . 2]" 1 313 1 51 ARG H 1 51 ARG QB 2.200 . 3.300 2.147 2.038 2.248 . 0 0 "[ . 1 . 2]" 1 314 1 51 ARG HA 1 52 LEU H 2.600 . 4.400 2.697 2.682 2.718 . 0 0 "[ . 1 . 2]" 1 315 1 51 ARG HA 1 54 ALA H 3.400 . 3.550 3.568 3.378 3.629 0.079 3 0 "[ . 1 . 2]" 1 316 1 51 ARG HA 1 54 ALA MB 3.500 . 3.650 2.806 2.573 3.005 . 0 0 "[ . 1 . 2]" 1 317 1 51 ARG QB 1 52 LEU H 2.400 . 3.800 2.123 2.003 2.402 . 0 0 "[ . 1 . 2]" 1 318 1 51 ARG O 1 55 GLU H 2.700 . 2.850 1.962 1.811 2.198 . 0 0 "[ . 1 . 2]" 1 319 1 51 ARG O 1 55 GLU N 3.700 . 3.850 2.909 2.715 3.168 . 0 0 "[ . 1 . 2]" 1 320 1 52 LEU H 1 53 GLU H 2.500 . 4.100 2.761 2.643 2.861 . 0 0 "[ . 1 . 2]" 1 321 1 52 LEU HA 1 52 LEU QD 2.200 . 3.300 2.281 1.885 2.837 . 0 0 "[ . 1 . 2]" 1 322 1 52 LEU HA 1 56 LEU H 2.800 . 5.000 3.246 3.193 3.312 . 0 0 "[ . 1 . 2]" 1 323 1 52 LEU HA 1 55 GLU H 3.400 . 3.550 3.477 3.328 3.584 0.034 8 0 "[ . 1 . 2]" 1 324 1 52 LEU HA 1 55 GLU H 2.300 . 3.500 2.668 2.635 2.691 . 0 0 "[ . 1 . 2]" 1 325 1 52 LEU HA 1 55 GLU HB3 3.500 . 3.650 3.618 2.607 4.472 0.822 4 2 "[ +. 1 - . 2]" 1 326 1 52 LEU HB2 1 52 LEU QD 2.500 . 4.100 1.924 1.830 2.043 . 0 0 "[ . 1 . 2]" 1 327 1 52 LEU HB3 1 53 GLU H 2.800 . 5.000 2.627 2.199 3.343 . 0 0 "[ . 1 . 2]" 1 328 1 52 LEU HG 1 56 LEU H 2.700 . 4.700 3.205 2.095 3.713 . 0 0 "[ . 1 . 2]" 1 329 1 52 LEU O 1 56 LEU H 2.700 . 2.850 1.832 1.757 2.017 . 0 0 "[ . 1 . 2]" 1 330 1 52 LEU O 1 56 LEU N 3.700 . 3.850 2.804 2.692 2.994 . 0 0 "[ . 1 . 2]" 1 331 1 53 GLU H 1 53 GLU HA 2.600 . 4.400 2.771 2.744 2.795 . 0 0 "[ . 1 . 2]" 1 332 1 53 GLU H 1 53 GLU QB 2.400 . 3.500 2.328 2.073 2.734 . 0 0 "[ . 1 . 2]" 1 333 1 53 GLU HA 1 56 LEU H 3.400 . 3.550 3.604 3.496 3.663 0.113 5 0 "[ . 1 . 2]" 1 334 1 53 GLU HA 1 56 LEU QB 3.500 . 3.650 2.767 2.319 3.607 . 0 0 "[ . 1 . 2]" 1 335 1 53 GLU QB 1 54 ALA H 2.700 . 4.400 2.513 2.261 3.340 . 0 0 "[ . 1 . 2]" 1 336 1 53 GLU O 1 57 ALA H 2.700 . 2.850 2.090 1.932 2.337 . 0 0 "[ . 1 . 2]" 1 337 1 53 GLU O 1 57 ALA N 3.700 . 3.850 3.003 2.820 3.222 . 0 0 "[ . 1 . 2]" 1 338 1 54 ALA H 1 54 ALA HA 2.600 . 4.400 2.796 2.775 2.823 . 0 0 "[ . 1 . 2]" 1 339 1 54 ALA H 1 54 ALA MB 2.200 . 3.300 2.227 2.191 2.245 . 0 0 "[ . 1 . 2]" 1 340 1 54 ALA HA 1 57 ALA H 3.400 . 3.550 3.550 3.398 3.616 0.066 9 0 "[ . 1 . 2]" 1 341 1 54 ALA HA 1 57 ALA H 2.500 . 4.100 2.692 2.658 2.737 . 0 0 "[ . 1 . 2]" 1 342 1 54 ALA HA 1 57 ALA MB 3.500 . 3.650 2.767 2.370 3.257 . 0 0 "[ . 1 . 2]" 1 343 1 54 ALA MB 1 55 GLU H 2.500 . 4.100 2.395 2.206 2.547 . 0 0 "[ . 1 . 2]" 1 344 1 54 ALA O 1 58 ALA H 3.700 . 3.850 2.277 1.958 2.673 . 0 0 "[ . 1 . 2]" 1 345 1 54 ALA O 1 58 ALA N 4.700 2.200 4.850 3.193 2.925 3.545 . 0 0 "[ . 1 . 2]" 1 346 1 55 GLU H 1 55 GLU QB 2.400 . 3.800 2.163 2.020 2.468 . 0 0 "[ . 1 . 2]" 1 347 1 55 GLU H 1 55 GLU QG 2.700 . 4.700 3.152 2.141 4.032 . 0 0 "[ . 1 . 2]" 1 348 1 55 GLU HA 1 58 ALA H 4.000 . 4.150 3.637 3.229 4.076 . 0 0 "[ . 1 . 2]" 1 349 1 55 GLU HA 1 58 ALA MB 4.000 . 4.150 3.102 2.539 3.719 . 0 0 "[ . 1 . 2]" 1 350 1 55 GLU HA 1 59 HIS H 2.500 . 4.100 2.794 2.751 2.832 . 0 0 "[ . 1 . 2]" 1 351 1 55 GLU QB 1 56 LEU H 2.800 . 5.000 2.416 2.135 2.730 . 0 0 "[ . 1 . 2]" 1 352 1 55 GLU HB3 1 56 LEU HA 2.600 . 4.400 3.874 3.661 4.420 0.020 14 0 "[ . 1 . 2]" 1 353 1 55 GLU O 1 59 HIS H 3.700 . 3.850 2.118 1.908 2.724 . 0 0 "[ . 1 . 2]" 1 354 1 55 GLU O 1 59 HIS N 4.700 2.200 4.850 2.953 2.664 3.555 . 0 0 "[ . 1 . 2]" 1 355 1 56 LEU H 1 56 LEU HA 2.700 . 4.700 2.762 2.689 2.798 . 0 0 "[ . 1 . 2]" 1 356 1 56 LEU H 1 56 LEU QB 2.200 . 3.300 2.207 2.017 2.509 . 0 0 "[ . 1 . 2]" 1 357 1 56 LEU H 1 57 ALA H 2.500 . 4.100 2.804 2.704 3.005 . 0 0 "[ . 1 . 2]" 1 358 1 56 LEU HA 1 57 ALA MB 2.600 . 4.400 4.517 4.399 4.621 0.221 18 0 "[ . 1 . 2]" 1 359 1 56 LEU HA 1 59 HIS H 4.000 . 4.150 3.406 3.074 3.836 . 0 0 "[ . 1 . 2]" 1 360 1 56 LEU HA 1 59 HIS HB3 4.000 . 4.150 3.955 2.225 5.104 0.954 9 3 "[ . - +1 . *2]" 1 361 1 56 LEU QB 1 57 ALA H 2.600 . 4.400 2.654 2.461 3.423 . 0 0 "[ . 1 . 2]" 1 362 1 56 LEU O 1 60 GLU H 3.700 . 3.850 2.374 2.037 3.666 . 0 0 "[ . 1 . 2]" 1 363 1 56 LEU O 1 60 GLU N 4.700 2.200 4.850 3.232 2.784 4.391 . 0 0 "[ . 1 . 2]" 1 364 1 57 ALA H 1 57 ALA MB 2.100 . 3.000 2.184 2.087 2.243 . 0 0 "[ . 1 . 2]" 1 365 1 57 ALA HA 1 60 GLU H 4.000 . 4.150 3.895 3.591 4.163 0.013 2 0 "[ . 1 . 2]" 1 366 1 57 ALA HA 1 60 GLU HB2 4.000 . 4.150 3.644 3.005 4.887 0.737 19 3 "[ . 1 - . *+2]" 1 367 1 57 ALA MB 1 58 ALA H 2.100 . 3.000 2.064 1.981 2.156 . 0 0 "[ . 1 . 2]" 1 368 1 58 ALA HA 1 61 PRO HB2 4.000 . 4.150 4.197 3.769 4.313 0.163 20 0 "[ . 1 . 2]" 1 369 1 58 ALA MB 1 59 HIS H 2.600 . 4.400 2.837 2.658 3.016 . 0 0 "[ . 1 . 2]" 1 370 1 58 ALA O 1 62 ALA H 3.700 . 3.850 2.386 1.994 3.020 . 0 0 "[ . 1 . 2]" 1 371 1 58 ALA O 1 62 ALA N 4.700 2.200 4.850 3.304 2.892 3.963 . 0 0 "[ . 1 . 2]" 1 372 1 59 HIS H 1 59 HIS HB2 2.400 . 3.800 2.410 2.068 3.621 . 0 0 "[ . 1 . 2]" 1 373 1 59 HIS H 1 59 HIS HD2 5.000 2.500 5.150 4.884 3.787 5.253 0.103 4 0 "[ . 1 . 2]" 1 374 1 59 HIS H 1 63 ILE CD1 6.000 3.500 6.150 6.295 6.198 6.436 0.286 17 0 "[ . 1 . 2]" 1 375 1 59 HIS HA 1 62 ALA H 4.000 . 4.150 3.601 3.183 3.948 . 0 0 "[ . 1 . 2]" 1 376 1 59 HIS HA 1 62 ALA MB 4.000 . 4.150 2.506 1.944 3.113 . 0 0 "[ . 1 . 2]" 1 377 1 59 HIS HA 1 62 ALA MB 2.600 . 4.400 2.149 1.851 2.687 . 0 0 "[ . 1 . 2]" 1 378 1 59 HIS HD2 1 63 ILE CD1 6.000 3.500 6.150 4.055 3.309 5.754 0.191 14 0 "[ . 1 . 2]" 1 379 1 59 HIS HD2 1 95 TRP HE3 5.000 2.500 5.150 4.994 3.853 5.508 0.358 8 0 "[ . 1 . 2]" 1 380 1 59 HIS HD2 1 95 TRP HH2 5.000 2.500 5.150 3.977 2.764 4.751 . 0 0 "[ . 1 . 2]" 1 381 1 59 HIS HD2 1 95 TRP HZ2 5.000 2.500 5.150 3.877 2.515 5.245 0.095 20 0 "[ . 1 . 2]" 1 382 1 59 HIS O 1 63 ILE H 3.700 . 3.850 1.920 1.741 2.228 . 0 0 "[ . 1 . 2]" 1 383 1 59 HIS O 1 63 ILE N 4.700 2.200 4.850 2.825 2.533 3.202 . 0 0 "[ . 1 . 2]" 1 384 1 60 GLU HA 1 63 ILE H 4.000 . 4.150 3.874 3.086 4.171 0.021 2 0 "[ . 1 . 2]" 1 385 1 60 GLU HA 1 63 ILE HB 4.000 . 4.150 3.278 2.078 3.825 . 0 0 "[ . 1 . 2]" 1 386 1 60 GLU O 1 64 GLN H 3.700 . 3.850 1.926 1.797 2.151 . 0 0 "[ . 1 . 2]" 1 387 1 60 GLU O 1 64 GLN N 4.700 2.200 4.850 2.853 2.694 3.131 . 0 0 "[ . 1 . 2]" 1 388 1 61 PRO HA 1 64 GLN H 4.000 . 4.150 3.996 3.404 4.309 0.159 7 0 "[ . 1 . 2]" 1 389 1 61 PRO HA 1 64 GLN HB2 4.000 . 4.150 3.254 2.175 4.236 0.086 19 0 "[ . 1 . 2]" 1 390 1 61 PRO O 1 65 GLY H 3.700 . 3.850 2.102 1.831 2.578 . 0 0 "[ . 1 . 2]" 1 391 1 61 PRO O 1 65 GLY N 4.700 2.200 4.850 3.023 2.723 3.527 . 0 0 "[ . 1 . 2]" 1 392 1 62 ALA H 1 62 ALA HA 2.600 . 4.400 2.813 2.769 2.886 . 0 0 "[ . 1 . 2]" 1 393 1 62 ALA H 1 62 ALA MB 2.300 . 3.500 2.227 2.033 2.264 . 0 0 "[ . 1 . 2]" 1 394 1 62 ALA HA 1 65 GLY H 4.000 . 4.150 3.909 3.159 4.238 0.088 19 0 "[ . 1 . 2]" 1 395 1 62 ALA O 1 66 VAL H 3.700 . 3.850 2.544 1.970 3.079 . 0 0 "[ . 1 . 2]" 1 396 1 62 ALA O 1 66 VAL N 4.700 2.200 4.850 3.479 2.840 4.018 . 0 0 "[ . 1 . 2]" 1 397 1 63 ILE CD1 1 91 PHE QD 5.000 2.500 5.150 5.235 4.841 5.399 0.249 6 0 "[ . 1 . 2]" 1 398 1 63 ILE CD1 1 91 PHE HZ 4.000 . 4.150 3.297 2.482 4.148 . 0 0 "[ . 1 . 2]" 1 399 1 63 ILE CD1 1 95 TRP HD1 6.000 3.500 6.150 5.525 4.541 6.144 . 0 0 "[ . 1 . 2]" 1 400 1 63 ILE CD1 1 95 TRP HE1 6.000 3.500 6.150 5.226 4.514 5.774 . 0 0 "[ . 1 . 2]" 1 401 1 63 ILE CD1 1 95 TRP HE3 6.000 3.500 6.150 4.774 3.512 6.250 0.100 4 0 "[ . 1 . 2]" 1 402 1 63 ILE CD1 1 95 TRP HZ2 5.000 2.500 5.150 5.163 4.602 5.305 0.155 11 0 "[ . 1 . 2]" 1 403 1 63 ILE H 1 63 ILE HB 2.700 . 4.700 2.436 2.139 2.736 . 0 0 "[ . 1 . 2]" 1 404 1 63 ILE H 1 64 GLN H 2.500 . 4.100 2.673 2.427 2.857 . 0 0 "[ . 1 . 2]" 1 405 1 63 ILE HA 1 66 VAL H 3.400 . 3.550 3.582 3.231 3.705 0.155 13 0 "[ . 1 . 2]" 1 406 1 63 ILE HA 1 66 VAL HB 3.500 . 3.650 3.301 2.654 3.677 0.027 11 0 "[ . 1 . 2]" 1 407 1 63 ILE HB 1 64 GLN H 2.500 . 4.100 2.627 2.407 2.880 . 0 0 "[ . 1 . 2]" 1 408 1 63 ILE MG 1 92 VAL QG 2.600 . 4.400 3.633 2.883 4.200 . 0 0 "[ . 1 . 2]" 1 409 1 63 ILE O 1 67 LEU H 2.700 . 2.850 2.166 1.940 2.628 . 0 0 "[ . 1 . 2]" 1 410 1 63 ILE O 1 67 LEU N 3.700 . 3.850 3.136 2.915 3.602 . 0 0 "[ . 1 . 2]" 1 411 1 64 GLN H 1 64 GLN HA 2.600 . 4.400 2.784 2.733 2.870 . 0 0 "[ . 1 . 2]" 1 412 1 64 GLN H 1 64 GLN QB 2.400 . 3.800 2.249 2.055 2.503 . 0 0 "[ . 1 . 2]" 1 413 1 64 GLN HA 1 67 LEU H 2.700 . 4.700 3.094 3.007 3.145 . 0 0 "[ . 1 . 2]" 1 414 1 64 GLN HA 1 67 LEU H 3.400 . 3.550 3.468 3.310 3.578 0.028 20 0 "[ . 1 . 2]" 1 415 1 64 GLN HA 1 67 LEU HB3 3.500 . 3.650 3.091 2.433 4.476 0.826 14 1 "[ . 1 +. 2]" 1 416 1 64 GLN QB 1 65 GLY H 2.700 . 4.700 2.475 2.302 2.680 . 0 0 "[ . 1 . 2]" 1 417 1 64 GLN O 1 68 ASP H 2.700 . 2.850 1.806 1.746 1.886 . 0 0 "[ . 1 . 2]" 1 418 1 64 GLN O 1 68 ASP N 3.700 . 3.850 2.780 2.720 2.865 . 0 0 "[ . 1 . 2]" 1 419 1 65 GLY QA 1 68 ASP H 4.400 . 4.550 3.602 3.469 3.780 . 0 0 "[ . 1 . 2]" 1 420 1 65 GLY QA 1 68 ASP HB3 4.500 . 4.650 3.080 2.351 4.418 . 0 0 "[ . 1 . 2]" 1 421 1 65 GLY HA2 1 69 THR H 2.400 . 3.800 2.743 2.704 2.785 . 0 0 "[ . 1 . 2]" 1 422 1 65 GLY HA3 1 66 VAL H 2.400 . 3.800 2.459 2.419 2.511 . 0 0 "[ . 1 . 2]" 1 423 1 65 GLY O 1 69 THR H 2.700 . 2.850 1.975 1.852 2.120 . 0 0 "[ . 1 . 2]" 1 424 1 65 GLY O 1 69 THR N 3.700 . 3.850 2.944 2.813 3.087 . 0 0 "[ . 1 . 2]" 1 425 1 66 VAL CB 1 70 GLY H 7.200 4.700 7.350 5.132 5.049 5.198 . 0 0 "[ . 1 . 2]" 1 426 1 66 VAL CB 1 91 PHE QD 7.400 4.900 7.550 5.846 4.761 6.903 0.139 10 0 "[ . 1 . 2]" 1 427 1 66 VAL CB 1 91 PHE QE 6.400 3.900 6.550 5.461 3.878 6.377 0.022 6 0 "[ . 1 . 2]" 1 428 1 66 VAL CB 1 91 PHE HZ 6.500 4.000 6.650 6.531 4.736 6.838 0.188 9 0 "[ . 1 . 2]" 1 429 1 66 VAL H 1 66 VAL HB 2.300 . 3.500 2.475 2.118 2.871 . 0 0 "[ . 1 . 2]" 1 430 1 66 VAL H 1 66 VAL MG1 2.400 . 3.800 3.590 2.802 3.790 . 0 0 "[ . 1 . 2]" 1 431 1 66 VAL HA 1 69 THR H 3.400 . 3.550 3.582 3.399 3.653 0.103 14 0 "[ . 1 . 2]" 1 432 1 66 VAL HA 1 69 THR H 2.400 . 3.800 2.700 2.647 2.726 . 0 0 "[ . 1 . 2]" 1 433 1 66 VAL HA 1 69 THR HB 3.500 . 3.650 3.013 2.579 3.267 . 0 0 "[ . 1 . 2]" 1 434 1 66 VAL HB 1 67 LEU H 2.700 . 4.700 2.582 2.190 3.492 . 0 0 "[ . 1 . 2]" 1 435 1 66 VAL O 1 70 GLY H 2.700 . 2.850 1.834 1.789 1.890 . 0 0 "[ . 1 . 2]" 1 436 1 66 VAL O 1 70 GLY N 3.700 . 3.850 2.808 2.767 2.868 . 0 0 "[ . 1 . 2]" 1 437 1 67 LEU H 1 67 LEU HA 2.500 . 4.100 2.764 2.740 2.788 . 0 0 "[ . 1 . 2]" 1 438 1 67 LEU H 1 68 ASP H 2.500 . 4.100 2.894 2.807 2.958 . 0 0 "[ . 1 . 2]" 1 439 1 67 LEU HA 1 70 GLY H 3.400 . 3.550 3.582 3.462 3.647 0.097 5 0 "[ . 1 . 2]" 1 440 1 67 LEU O 1 71 LYS H 2.700 . 2.850 1.980 1.873 2.192 . 0 0 "[ . 1 . 2]" 1 441 1 67 LEU O 1 71 LYS N 3.700 . 3.850 2.909 2.790 3.151 . 0 0 "[ . 1 . 2]" 1 442 1 68 ASP H 1 68 ASP HA 2.500 . 4.100 2.771 2.745 2.787 . 0 0 "[ . 1 . 2]" 1 443 1 68 ASP H 1 68 ASP HB2 2.400 . 3.800 2.566 2.082 3.600 . 0 0 "[ . 1 . 2]" 1 444 1 68 ASP H 1 68 ASP HB3 2.600 . 4.400 2.661 2.109 3.467 . 0 0 "[ . 1 . 2]" 1 445 1 68 ASP HA 1 71 LYS H 3.400 . 3.550 3.561 3.446 3.614 0.064 2 0 "[ . 1 . 2]" 1 446 1 68 ASP HA 1 71 LYS HB3 3.500 . 3.650 3.209 2.507 4.290 0.640 9 1 "[ . +1 . 2]" 1 447 1 68 ASP HB2 1 69 THR H 2.700 . 4.700 3.644 2.815 4.003 . 0 0 "[ . 1 . 2]" 1 448 1 68 ASP HB3 1 69 THR H 2.900 . 5.300 2.710 2.350 4.089 . 0 0 "[ . 1 . 2]" 1 449 1 68 ASP O 1 72 LYS H 2.700 . 2.850 2.214 1.990 2.631 . 0 0 "[ . 1 . 2]" 1 450 1 68 ASP O 1 72 LYS N 3.700 . 3.850 3.104 2.802 3.509 . 0 0 "[ . 1 . 2]" 1 451 1 69 THR H 1 69 THR HB 2.400 . 3.800 2.681 2.328 2.832 . 0 0 "[ . 1 . 2]" 1 452 1 69 THR H 1 69 THR MG 2.900 . 5.300 3.734 3.679 3.759 . 0 0 "[ . 1 . 2]" 1 453 1 69 THR HA 1 72 LYS H 3.400 . 3.550 3.363 3.150 3.549 . 0 0 "[ . 1 . 2]" 1 454 1 69 THR HA 1 72 LYS HB2 3.500 . 3.650 2.704 2.246 3.378 . 0 0 "[ . 1 . 2]" 1 455 1 69 THR HB 1 70 GLY H 2.800 . 5.000 2.442 2.319 2.587 . 0 0 "[ . 1 . 2]" 1 456 1 69 THR MG 1 73 LEU H 2.700 . 4.700 4.118 3.847 4.475 . 0 0 "[ . 1 . 2]" 1 457 1 69 THR O 1 73 LEU H 2.700 . 2.850 2.148 1.857 2.587 . 0 0 "[ . 1 . 2]" 1 458 1 69 THR O 1 73 LEU N 3.700 . 3.850 3.079 2.719 3.507 . 0 0 "[ . 1 . 2]" 1 459 1 70 GLY H 1 70 GLY HA2 2.500 . 4.100 2.777 2.759 2.798 . 0 0 "[ . 1 . 2]" 1 460 1 70 GLY H 1 70 GLY HA3 2.700 . 4.700 2.306 2.297 2.315 . 0 0 "[ . 1 . 2]" 1 461 1 70 GLY H 1 73 LEU CD1 6.000 3.500 6.150 5.538 5.047 6.190 0.040 19 0 "[ . 1 . 2]" 1 462 1 70 GLY QA 1 73 LEU H 4.400 . 4.550 3.361 3.181 3.622 . 0 0 "[ . 1 . 2]" 1 463 1 70 GLY QA 1 73 LEU HB3 4.500 . 4.650 4.235 2.829 5.039 0.389 17 0 "[ . 1 . 2]" 1 464 1 70 GLY O 1 74 SER H 2.700 . 2.850 2.239 1.924 2.719 . 0 0 "[ . 1 . 2]" 1 465 1 70 GLY O 1 74 SER N 3.700 . 3.850 3.165 2.801 3.662 . 0 0 "[ . 1 . 2]" 1 466 1 71 LYS H 1 71 LYS HA 2.600 . 4.400 2.798 2.757 2.825 . 0 0 "[ . 1 . 2]" 1 467 1 71 LYS H 1 71 LYS QG 2.900 . 5.300 3.826 2.970 4.050 . 0 0 "[ . 1 . 2]" 1 468 1 71 LYS HA 1 74 SER H 3.400 . 3.550 3.482 3.162 3.616 0.066 19 0 "[ . 1 . 2]" 1 469 1 71 LYS HA 1 74 SER HB2 3.500 . 3.650 3.224 2.238 4.160 0.510 17 1 "[ . 1 . + 2]" 1 470 1 71 LYS QG 1 72 LYS H 2.700 . 4.700 4.075 2.937 4.504 . 0 0 "[ . 1 . 2]" 1 471 1 71 LYS O 1 75 ASP H 2.700 . 2.850 2.203 1.837 2.655 . 0 0 "[ . 1 . 2]" 1 472 1 71 LYS O 1 75 ASP N 3.700 . 3.850 3.128 2.786 3.600 . 0 0 "[ . 1 . 2]" 1 473 1 72 LYS H 1 72 LYS HA 2.600 . 4.400 2.799 2.752 2.833 . 0 0 "[ . 1 . 2]" 1 474 1 72 LYS H 1 72 LYS QB 2.200 . 3.300 2.167 2.054 2.557 . 0 0 "[ . 1 . 2]" 1 475 1 72 LYS HA 1 73 LEU H 2.500 . 4.100 2.674 2.645 2.716 . 0 0 "[ . 1 . 2]" 1 476 1 72 LYS HA 1 75 ASP H 3.400 . 3.550 3.446 3.150 3.584 0.034 17 0 "[ . 1 . 2]" 1 477 1 72 LYS HA 1 75 ASP QB 3.500 . 3.650 3.148 2.096 3.579 . 0 0 "[ . 1 . 2]" 1 478 1 72 LYS QB 1 73 LEU H 2.600 . 4.400 2.481 2.259 2.739 . 0 0 "[ . 1 . 2]" 1 479 1 74 SER H 1 74 SER HA 2.500 . 4.100 2.787 2.746 2.862 . 0 0 "[ . 1 . 2]" 1 480 1 74 SER H 1 74 SER QB 2.300 . 3.500 2.493 2.103 2.821 . 0 0 "[ . 1 . 2]" 1 481 1 74 SER QB 1 75 ASP H 2.800 . 5.000 2.491 2.198 3.236 . 0 0 "[ . 1 . 2]" 1 482 1 75 ASP H 1 75 ASP HA 2.800 . 5.000 2.780 2.684 2.838 . 0 0 "[ . 1 . 2]" 1 483 1 75 ASP H 1 75 ASP QB 2.400 . 3.800 2.526 2.032 2.812 . 0 0 "[ . 1 . 2]" 1 484 1 75 ASP HA 1 77 ASN H 2.800 . 5.000 4.432 3.481 5.037 0.037 13 0 "[ . 1 . 2]" 1 485 1 75 ASP QB 1 76 ASP H 2.400 . 3.800 2.645 2.119 3.360 . 0 0 "[ . 1 . 2]" 1 486 1 76 ASP H 1 76 ASP HA 2.500 . 4.100 2.865 2.594 2.942 . 0 0 "[ . 1 . 2]" 1 487 1 76 ASP HA 1 76 ASP HB2 2.500 . 4.100 2.793 2.431 3.032 . 0 0 "[ . 1 . 2]" 1 488 1 76 ASP HA 1 76 ASP HB3 2.500 . 4.100 2.408 2.231 2.948 . 0 0 "[ . 1 . 2]" 1 489 1 78 THR H 1 78 THR HA 2.700 . 4.700 2.720 2.267 2.951 . 0 0 "[ . 1 . 2]" 1 490 1 78 THR H 1 78 THR HA 2.700 . 4.700 2.555 2.245 2.831 . 0 0 "[ . 1 . 2]" 1 491 1 78 THR HA 1 81 LYS H 2.200 . 3.300 2.441 2.310 2.528 . 0 0 "[ . 1 . 2]" 1 492 1 78 THR HA 1 79 ILE H 2.300 . 3.500 2.455 1.977 2.821 . 0 0 "[ . 1 . 2]" 1 493 1 79 ILE H 1 79 ILE HB 2.400 . 3.800 3.005 2.568 3.661 . 0 0 "[ . 1 . 2]" 1 494 1 79 ILE H 1 79 ILE MD 2.800 . 5.000 2.657 1.760 3.663 . 0 0 "[ . 1 . 2]" 1 495 1 79 ILE H 1 79 ILE HG12 2.900 . 5.300 3.161 1.775 4.704 . 0 0 "[ . 1 . 2]" 1 496 1 79 ILE H 1 79 ILE HG13 2.700 . 4.700 2.978 1.931 4.682 . 0 0 "[ . 1 . 2]" 1 497 1 79 ILE HA 1 80 GLY H 2.100 . 3.000 2.067 1.942 2.393 . 0 0 "[ . 1 . 2]" 1 498 1 79 ILE MG 1 80 GLY H 2.900 . 5.300 3.429 1.843 4.281 . 0 0 "[ . 1 . 2]" 1 499 1 80 GLY HA2 1 82 GLU H 2.500 . 4.100 2.700 2.617 2.734 . 0 0 "[ . 1 . 2]" 1 500 1 81 LYS H 1 81 LYS HA 2.500 . 4.100 2.692 2.645 2.796 . 0 0 "[ . 1 . 2]" 1 501 1 81 LYS H 1 81 LYS QB 2.400 . 3.800 2.371 2.054 2.657 . 0 0 "[ . 1 . 2]" 1 502 1 81 LYS H 1 82 GLU H 2.600 . 4.400 2.914 2.489 3.184 . 0 0 "[ . 1 . 2]" 1 503 1 81 LYS H 1 84 ILE MD 6.000 3.500 6.150 4.784 3.459 6.174 0.041 11 0 "[ . 1 . 2]" 1 504 1 81 LYS HA 1 84 ILE H 3.400 . 3.550 3.460 3.137 3.629 0.079 11 0 "[ . 1 . 2]" 1 505 1 81 LYS HA 1 84 ILE HB 3.500 . 3.650 2.782 2.343 3.407 . 0 0 "[ . 1 . 2]" 1 506 1 81 LYS O 1 85 GLN H 2.700 . 2.850 1.879 1.748 2.046 . 0 0 "[ . 1 . 2]" 1 507 1 81 LYS O 1 85 GLN N 3.700 . 3.850 2.836 2.683 2.982 . 0 0 "[ . 1 . 2]" 1 508 1 82 GLU H 1 82 GLU QB 2.300 . 3.500 2.544 2.140 2.930 . 0 0 "[ . 1 . 2]" 1 509 1 82 GLU H 1 83 GLU H 2.500 . 4.100 2.935 2.756 3.152 . 0 0 "[ . 1 . 2]" 1 510 1 82 GLU HA 1 85 GLN H 2.900 . 5.300 3.424 3.332 3.488 . 0 0 "[ . 1 . 2]" 1 511 1 82 GLU HA 1 85 GLN H 3.400 . 3.550 3.544 3.435 3.625 0.075 15 0 "[ . 1 . 2]" 1 512 1 82 GLU HA 1 85 GLN HB3 3.500 . 3.650 3.582 2.579 4.426 0.776 4 5 "[ +. *1 - * * 2]" 1 513 1 82 GLU HB2 1 83 GLU H 2.200 . 3.300 2.081 1.891 2.300 . 0 0 "[ . 1 . 2]" 1 514 1 82 GLU O 1 86 GLN H 2.700 . 2.850 2.088 1.886 2.402 . 0 0 "[ . 1 . 2]" 1 515 1 82 GLU O 1 86 GLN N 3.700 . 3.850 3.030 2.790 3.329 . 0 0 "[ . 1 . 2]" 1 516 1 83 GLU HA 1 86 GLN H 3.400 . 3.550 3.533 3.444 3.579 0.029 17 0 "[ . 1 . 2]" 1 517 1 83 GLU HA 1 86 GLN QB 3.500 . 3.650 2.914 2.609 3.383 . 0 0 "[ . 1 . 2]" 1 518 1 83 GLU QB 1 84 ILE H 2.800 . 5.000 2.569 2.307 3.389 . 0 0 "[ . 1 . 2]" 1 519 1 83 GLU O 1 87 ARG H 2.700 . 2.850 2.060 1.910 2.398 . 0 0 "[ . 1 . 2]" 1 520 1 83 GLU O 1 87 ARG N 3.700 . 3.850 3.022 2.883 3.360 . 0 0 "[ . 1 . 2]" 1 521 1 84 ILE H 1 84 ILE HA 2.800 . 5.000 2.782 2.754 2.804 . 0 0 "[ . 1 . 2]" 1 522 1 84 ILE H 1 84 ILE HB 2.500 . 4.100 2.573 2.363 2.772 . 0 0 "[ . 1 . 2]" 1 523 1 84 ILE HA 1 87 ARG H 3.400 . 3.550 3.487 3.286 3.585 0.035 16 0 "[ . 1 . 2]" 1 524 1 84 ILE HA 1 87 ARG HB2 3.500 . 3.650 3.061 2.609 3.654 0.004 14 0 "[ . 1 . 2]" 1 525 1 84 ILE HB 1 85 GLN H 2.500 . 4.100 2.473 2.321 2.605 . 0 0 "[ . 1 . 2]" 1 526 1 84 ILE O 1 88 LEU H 2.700 . 2.850 1.792 1.735 1.860 . 0 0 "[ . 1 . 2]" 1 527 1 84 ILE O 1 88 LEU N 3.700 . 3.850 2.765 2.700 2.831 . 0 0 "[ . 1 . 2]" 1 528 1 85 GLN H 1 85 GLN HA 2.500 . 4.100 2.767 2.752 2.782 . 0 0 "[ . 1 . 2]" 1 529 1 85 GLN H 1 85 GLN QB 2.400 . 3.800 2.132 2.041 2.348 . 0 0 "[ . 1 . 2]" 1 530 1 85 GLN H 1 85 GLN HG2 2.700 . 4.700 4.155 2.431 4.642 . 0 0 "[ . 1 . 2]" 1 531 1 85 GLN H 1 85 GLN HG3 2.700 . 4.700 4.123 3.318 4.623 . 0 0 "[ . 1 . 2]" 1 532 1 85 GLN HA 1 86 GLN H 2.400 . 3.800 2.611 2.584 2.635 . 0 0 "[ . 1 . 2]" 1 533 1 85 GLN HA 1 88 LEU H 3.400 . 3.550 3.564 3.400 3.615 0.065 13 0 "[ . 1 . 2]" 1 534 1 85 GLN HA 1 88 LEU HB3 3.500 . 3.650 2.930 2.340 4.239 0.589 2 1 "[ + . 1 . 2]" 1 535 1 85 GLN HG3 1 86 GLN H 2.800 . 5.000 3.020 2.016 3.897 . 0 0 "[ . 1 . 2]" 1 536 1 85 GLN O 1 89 ALA H 2.700 . 2.850 1.917 1.829 2.034 . 0 0 "[ . 1 . 2]" 1 537 1 85 GLN O 1 89 ALA N 3.700 . 3.850 2.817 2.665 2.963 . 0 0 "[ . 1 . 2]" 1 538 1 86 GLN H 1 86 GLN QB 2.100 . 3.000 1.996 1.851 2.176 . 0 0 "[ . 1 . 2]" 1 539 1 86 GLN HA 1 89 ALA H 3.400 . 3.550 3.548 3.383 3.627 0.077 16 0 "[ . 1 . 2]" 1 540 1 86 GLN HA 1 89 ALA MB 3.500 . 3.650 2.653 2.276 2.966 . 0 0 "[ . 1 . 2]" 1 541 1 86 GLN O 1 90 GLN H 2.700 . 2.850 2.316 1.960 2.849 . 0 0 "[ . 1 . 2]" 1 542 1 86 GLN O 1 90 GLN N 3.700 . 3.850 3.133 2.765 3.594 . 0 0 "[ . 1 . 2]" 1 543 1 87 ARG HA 1 88 LEU H 2.600 . 4.400 2.693 2.672 2.726 . 0 0 "[ . 1 . 2]" 1 544 1 87 ARG HA 1 90 GLN H 2.600 . 4.400 3.011 2.975 3.095 . 0 0 "[ . 1 . 2]" 1 545 1 87 ARG HA 1 90 GLN H 3.400 . 3.550 3.457 3.329 3.624 0.074 10 0 "[ . 1 . 2]" 1 546 1 87 ARG HA 1 90 GLN HB2 3.500 . 3.650 3.106 2.316 4.211 0.561 16 1 "[ . 1 .+ 2]" 1 547 1 87 ARG QB 1 88 LEU H 2.300 . 3.500 2.438 2.323 2.633 . 0 0 "[ . 1 . 2]" 1 548 1 87 ARG O 1 91 PHE H 2.700 . 2.850 2.267 1.919 2.812 . 0 0 "[ . 1 . 2]" 1 549 1 87 ARG O 1 91 PHE N 3.700 . 3.850 3.185 2.787 3.703 . 0 0 "[ . 1 . 2]" 1 550 1 88 LEU H 1 88 LEU QB 2.800 . 5.000 2.169 2.047 2.235 . 0 0 "[ . 1 . 2]" 1 551 1 88 LEU H 1 89 ALA H 2.500 . 4.100 2.717 2.574 2.810 . 0 0 "[ . 1 . 2]" 1 552 1 88 LEU HA 1 91 PHE H 3.400 . 3.550 3.318 3.069 3.452 . 0 0 "[ . 1 . 2]" 1 553 1 88 LEU HA 1 91 PHE HB3 3.500 . 3.650 2.982 2.592 3.330 . 0 0 "[ . 1 . 2]" 1 554 1 88 LEU QD 1 92 VAL H 2.800 . 5.000 3.887 3.081 4.728 . 0 0 "[ . 1 . 2]" 1 555 1 88 LEU O 1 92 VAL H 2.700 . 2.850 2.146 1.966 2.408 . 0 0 "[ . 1 . 2]" 1 556 1 88 LEU O 1 92 VAL N 3.700 . 3.850 3.109 2.941 3.362 . 0 0 "[ . 1 . 2]" 1 557 1 89 ALA H 1 89 ALA MB 2.200 . 3.300 2.203 2.061 2.242 . 0 0 "[ . 1 . 2]" 1 558 1 89 ALA HA 1 92 VAL H 3.400 . 3.550 3.569 3.462 3.614 0.064 18 0 "[ . 1 . 2]" 1 559 1 89 ALA HA 1 92 VAL HB 3.500 . 3.650 3.326 2.783 3.677 0.027 14 0 "[ . 1 . 2]" 1 560 1 89 ALA MB 1 90 GLN H 2.400 . 3.800 2.689 2.510 2.865 . 0 0 "[ . 1 . 2]" 1 561 1 89 ALA O 1 93 ASP H 2.700 . 2.850 2.180 1.952 2.421 . 0 0 "[ . 1 . 2]" 1 562 1 89 ALA O 1 93 ASP N 3.700 . 3.850 3.140 2.856 3.371 . 0 0 "[ . 1 . 2]" 1 563 1 90 GLN H 1 90 GLN HA 2.400 . 3.800 2.837 2.804 2.863 . 0 0 "[ . 1 . 2]" 1 564 1 90 GLN H 1 90 GLN QB 2.500 . 4.100 2.235 2.050 2.659 . 0 0 "[ . 1 . 2]" 1 565 1 90 GLN H 1 90 GLN QG 2.600 . 4.400 3.301 2.044 4.082 . 0 0 "[ . 1 . 2]" 1 566 1 90 GLN HA 1 93 ASP H 3.400 . 3.550 3.517 3.407 3.624 0.074 18 0 "[ . 1 . 2]" 1 567 1 90 GLN HA 1 93 ASP HB3 3.500 . 3.650 2.759 2.349 3.274 . 0 0 "[ . 1 . 2]" 1 568 1 90 GLN O 1 94 HIS H 2.700 . 2.850 1.985 1.818 2.208 . 0 0 "[ . 1 . 2]" 1 569 1 90 GLN O 1 94 HIS N 3.700 . 3.850 2.955 2.768 3.170 . 0 0 "[ . 1 . 2]" 1 570 1 91 PHE H 1 91 PHE HA 2.900 . 5.300 2.783 2.748 2.813 . 0 0 "[ . 1 . 2]" 1 571 1 91 PHE H 1 91 PHE QB 2.500 . 4.100 2.237 2.155 2.313 . 0 0 "[ . 1 . 2]" 1 572 1 91 PHE H 1 91 PHE HB3 2.500 . 4.100 2.559 2.295 2.804 . 0 0 "[ . 1 . 2]" 1 573 1 91 PHE HA 1 91 PHE HB3 2.500 . 4.100 3.029 3.010 3.038 . 0 0 "[ . 1 . 2]" 1 574 1 91 PHE HA 1 94 HIS H 2.800 . 5.000 3.190 3.129 3.237 . 0 0 "[ . 1 . 2]" 1 575 1 91 PHE HA 1 94 HIS H 3.400 . 3.550 3.599 3.470 3.709 0.159 18 0 "[ . 1 . 2]" 1 576 1 91 PHE HA 1 94 HIS HB2 3.500 . 3.650 2.880 2.590 3.597 . 0 0 "[ . 1 . 2]" 1 577 1 91 PHE HB2 1 92 VAL H 2.600 . 4.400 2.711 2.674 2.737 . 0 0 "[ . 1 . 2]" 1 578 1 91 PHE HB3 1 92 VAL H 2.600 . 4.400 2.430 2.216 2.588 . 0 0 "[ . 1 . 2]" 1 579 1 91 PHE O 1 95 TRP H 2.700 . 2.850 1.901 1.791 2.143 . 0 0 "[ . 1 . 2]" 1 580 1 91 PHE O 1 95 TRP N 3.700 . 3.850 2.876 2.768 3.115 . 0 0 "[ . 1 . 2]" 1 581 1 92 VAL H 1 92 VAL HB 2.300 . 3.500 2.689 2.245 3.023 . 0 0 "[ . 1 . 2]" 1 582 1 92 VAL H 1 92 VAL QG 2.500 . 4.100 2.036 1.787 2.727 . 0 0 "[ . 1 . 2]" 1 583 1 92 VAL H 1 93 ASP H 2.500 . 4.100 2.844 2.711 2.929 . 0 0 "[ . 1 . 2]" 1 584 1 92 VAL HA 1 95 TRP H 3.400 . 3.550 3.559 3.406 3.685 0.135 18 0 "[ . 1 . 2]" 1 585 1 92 VAL HA 1 95 TRP HB3 3.500 . 3.650 2.759 2.123 3.173 . 0 0 "[ . 1 . 2]" 1 586 1 92 VAL QG 1 93 ASP HA 2.600 . 4.400 3.518 2.878 4.016 . 0 0 "[ . 1 . 2]" 1 587 1 92 VAL O 1 96 LYS H 2.700 . 2.850 1.810 1.702 2.001 . 0 0 "[ . 1 . 2]" 1 588 1 92 VAL O 1 96 LYS N 3.700 . 3.850 2.743 2.561 2.927 . 0 0 "[ . 1 . 2]" 1 589 1 93 ASP H 1 93 ASP HA 2.500 . 4.100 2.769 2.741 2.797 . 0 0 "[ . 1 . 2]" 1 590 1 93 ASP H 1 93 ASP HB2 2.400 . 3.800 3.130 2.674 3.616 . 0 0 "[ . 1 . 2]" 1 591 1 93 ASP H 1 93 ASP HB3 2.600 . 4.400 2.461 2.177 2.894 . 0 0 "[ . 1 . 2]" 1 592 1 93 ASP HA 1 96 LYS H 3.400 . 3.550 3.539 3.435 3.628 0.078 11 0 "[ . 1 . 2]" 1 593 1 93 ASP HA 1 96 LYS QB 2.600 . 4.400 2.652 2.231 3.558 . 0 0 "[ . 1 . 2]" 1 594 1 93 ASP HA 1 96 LYS HB3 3.500 . 3.650 3.090 2.283 4.625 0.975 4 3 "[ +. -1 *. 2]" 1 595 1 93 ASP HA 1 96 LYS QG 2.500 . 4.100 3.539 1.977 4.187 0.087 13 0 "[ . 1 . 2]" 1 596 1 93 ASP HB2 1 94 HIS H 2.700 . 4.700 3.768 2.959 4.016 . 0 0 "[ . 1 . 2]" 1 597 1 93 ASP HB3 1 94 HIS H 2.900 . 5.300 2.510 2.312 2.794 . 0 0 "[ . 1 . 2]" 1 598 1 93 ASP O 1 97 GLU H 2.700 . 2.850 2.120 1.885 2.511 . 0 0 "[ . 1 . 2]" 1 599 1 93 ASP O 1 97 GLU N 3.700 . 3.850 3.067 2.843 3.466 . 0 0 "[ . 1 . 2]" 1 600 1 94 HIS H 1 94 HIS HA 2.600 . 4.400 2.781 2.754 2.847 . 0 0 "[ . 1 . 2]" 1 601 1 94 HIS H 1 94 HIS QB 2.800 . 5.000 2.357 2.069 2.597 . 0 0 "[ . 1 . 2]" 1 602 1 94 HIS HA 1 97 GLU H 3.400 . 3.550 3.599 3.503 3.695 0.145 18 0 "[ . 1 . 2]" 1 603 1 94 HIS HA 1 97 GLU QB 3.500 . 3.650 3.130 2.583 3.600 . 0 0 "[ . 1 . 2]" 1 604 1 94 HIS HA 1 98 LEU H 2.700 . 4.700 4.379 4.158 4.640 . 0 0 "[ . 1 . 2]" 1 605 1 94 HIS QB 1 95 TRP H 2.400 . 3.800 2.280 2.148 2.477 . 0 0 "[ . 1 . 2]" 1 606 1 94 HIS QB 1 96 LYS H 2.600 . 4.400 4.515 4.455 4.574 0.174 11 0 "[ . 1 . 2]" 1 607 1 94 HIS O 1 98 LEU H 2.700 . 2.850 2.109 1.933 2.314 . 0 0 "[ . 1 . 2]" 1 608 1 94 HIS O 1 98 LEU N 3.700 . 3.850 3.065 2.888 3.265 . 0 0 "[ . 1 . 2]" 1 609 1 95 TRP H 1 95 TRP QB 2.800 . 5.000 2.240 2.191 2.283 . 0 0 "[ . 1 . 2]" 1 610 1 95 TRP HA 1 98 LEU H 3.400 . 3.550 3.453 3.147 3.590 0.040 3 0 "[ . 1 . 2]" 1 611 1 95 TRP HA 1 98 LEU HB2 3.500 . 3.650 2.776 2.302 3.616 . 0 0 "[ . 1 . 2]" 1 612 1 95 TRP QB 1 96 LYS H 2.500 . 4.100 2.531 2.366 2.798 . 0 0 "[ . 1 . 2]" 1 613 1 95 TRP QB 1 98 LEU H 2.900 . 5.300 4.611 4.456 4.691 . 0 0 "[ . 1 . 2]" 1 614 1 95 TRP HE1 1 99 LYS QB 5.000 2.500 5.150 4.639 4.162 5.161 0.011 11 0 "[ . 1 . 2]" 1 615 1 95 TRP HZ2 1 99 LYS QB 5.000 2.500 5.150 5.184 4.984 5.283 0.133 4 0 "[ . 1 . 2]" 1 616 1 95 TRP O 1 99 LYS H 2.700 . 2.850 1.875 1.780 1.983 . 0 0 "[ . 1 . 2]" 1 617 1 95 TRP O 1 99 LYS N 3.700 . 3.850 2.823 2.692 2.949 . 0 0 "[ . 1 . 2]" 1 618 1 96 LYS H 1 96 LYS QB 2.400 . 3.800 2.264 2.053 2.780 . 0 0 "[ . 1 . 2]" 1 619 1 96 LYS HA 1 99 LYS H 3.400 . 3.550 3.538 3.411 3.603 0.053 17 0 "[ . 1 . 2]" 1 620 1 96 LYS HA 1 99 LYS HB3 3.500 . 3.650 3.414 2.617 4.162 0.512 17 1 "[ . 1 . + 2]" 1 621 1 96 LYS O 1 100 GLN H 2.700 . 2.850 1.986 1.833 2.382 . 0 0 "[ . 1 . 2]" 1 622 1 96 LYS O 1 100 GLN N 3.700 . 3.850 2.951 2.785 3.350 . 0 0 "[ . 1 . 2]" 1 623 1 97 GLU H 1 97 GLU QB 2.300 . 3.500 2.253 2.038 2.656 . 0 0 "[ . 1 . 2]" 1 624 1 97 GLU H 1 97 GLU QG 2.900 . 5.300 3.307 1.935 4.065 . 0 0 "[ . 1 . 2]" 1 625 1 97 GLU HA 1 98 LEU H 2.600 . 4.400 2.693 2.681 2.709 . 0 0 "[ . 1 . 2]" 1 626 1 97 GLU HA 1 100 GLN H 3.400 . 3.550 3.551 3.466 3.603 0.053 5 0 "[ . 1 . 2]" 1 627 1 97 GLU HA 1 100 GLN HB2 3.500 . 3.650 3.028 2.373 4.413 0.763 1 1 "[+ . 1 . 2]" 1 628 1 97 GLU QB 1 98 LEU H 2.500 . 4.100 2.715 2.313 3.417 . 0 0 "[ . 1 . 2]" 1 629 1 97 GLU QB 1 99 LYS H 2.800 . 5.000 4.172 3.977 4.483 . 0 0 "[ . 1 . 2]" 1 630 1 97 GLU QG 1 98 LEU H 2.400 . 3.800 3.003 1.761 4.029 0.229 3 0 "[ . 1 . 2]" 1 631 1 97 GLU O 1 101 LEU H 2.700 . 2.850 1.925 1.806 2.021 . 0 0 "[ . 1 . 2]" 1 632 1 97 GLU O 1 101 LEU N 3.700 . 3.850 2.900 2.773 2.999 . 0 0 "[ . 1 . 2]" 1 633 1 98 LEU HA 1 101 LEU H 3.400 . 3.550 3.565 3.491 3.615 0.065 3 0 "[ . 1 . 2]" 1 634 1 98 LEU HA 1 101 LEU HB2 3.500 . 3.650 3.038 2.459 3.687 0.037 13 0 "[ . 1 . 2]" 1 635 1 98 LEU HB3 1 99 LYS H 2.300 . 3.500 2.039 1.934 2.165 . 0 0 "[ . 1 . 2]" 1 636 1 98 LEU O 1 102 ALA H 2.700 . 2.850 1.920 1.792 2.004 . 0 0 "[ . 1 . 2]" 1 637 1 98 LEU O 1 102 ALA N 3.700 . 3.850 2.878 2.735 2.970 . 0 0 "[ . 1 . 2]" 1 638 1 99 LYS H 1 99 LYS HA 2.600 . 4.400 2.787 2.763 2.809 . 0 0 "[ . 1 . 2]" 1 639 1 99 LYS H 1 99 LYS QG 2.500 . 4.100 3.656 3.174 4.054 . 0 0 "[ . 1 . 2]" 1 640 1 99 LYS HA 1 102 ALA H 3.400 . 3.550 3.559 3.511 3.596 0.046 5 0 "[ . 1 . 2]" 1 641 1 99 LYS HA 1 102 ALA MB 3.500 . 3.650 2.680 2.438 2.796 . 0 0 "[ . 1 . 2]" 1 642 1 99 LYS QB 1 100 GLN H 2.400 . 3.800 2.512 2.296 2.671 . 0 0 "[ . 1 . 2]" 1 643 1 99 LYS O 1 103 ALA H 2.700 . 2.850 2.018 1.866 2.222 . 0 0 "[ . 1 . 2]" 1 644 1 99 LYS O 1 103 ALA N 3.700 . 3.850 2.969 2.806 3.183 . 0 0 "[ . 1 . 2]" 1 645 1 100 GLN H 1 100 GLN HG2 2.800 . 5.000 3.848 2.163 4.585 . 0 0 "[ . 1 . 2]" 1 646 1 100 GLN HA 1 101 LEU H 2.500 . 4.100 2.677 2.658 2.697 . 0 0 "[ . 1 . 2]" 1 647 1 100 GLN HA 1 103 ALA H 3.400 . 3.550 3.541 3.406 3.576 0.026 17 0 "[ . 1 . 2]" 1 648 1 100 GLN HA 1 103 ALA MB 3.500 . 3.650 2.807 2.577 2.972 . 0 0 "[ . 1 . 2]" 1 649 1 100 GLN QB 1 101 LEU H 2.600 . 4.400 2.416 2.205 3.167 . 0 0 "[ . 1 . 2]" 1 650 1 100 GLN O 1 104 ALA H 2.700 . 2.850 2.062 1.935 2.220 . 0 0 "[ . 1 . 2]" 1 651 1 100 GLN O 1 104 ALA N 3.700 . 3.850 3.018 2.880 3.171 . 0 0 "[ . 1 . 2]" 1 652 1 101 LEU H 1 101 LEU HB2 2.600 . 4.400 2.309 2.063 2.699 . 0 0 "[ . 1 . 2]" 1 653 1 101 LEU H 1 101 LEU HB3 2.400 . 3.800 3.044 2.302 3.593 . 0 0 "[ . 1 . 2]" 1 654 1 101 LEU H 1 101 LEU QD 2.800 . 5.000 3.329 2.267 3.752 . 0 0 "[ . 1 . 2]" 1 655 1 101 LEU HA 1 104 ALA H 3.400 . 3.550 3.529 3.407 3.598 0.048 20 0 "[ . 1 . 2]" 1 656 1 101 LEU HA 1 104 ALA MB 3.500 . 3.650 2.748 2.507 2.933 . 0 0 "[ . 1 . 2]" 1 657 1 101 LEU O 1 105 ARG H 2.700 . 2.850 1.991 1.840 2.192 . 0 0 "[ . 1 . 2]" 1 658 1 101 LEU O 1 105 ARG N 3.700 . 3.850 2.929 2.767 3.132 . 0 0 "[ . 1 . 2]" 1 659 1 102 ALA H 1 102 ALA MB 2.000 . 2.800 1.771 1.729 1.805 . 0 0 "[ . 1 . 2]" 1 660 1 102 ALA HA 1 105 ARG H 2.400 . 3.800 2.601 2.558 2.626 . 0 0 "[ . 1 . 2]" 1 661 1 102 ALA HA 1 105 ARG H 3.400 . 3.550 3.493 3.300 3.588 0.038 8 0 "[ . 1 . 2]" 1 662 1 102 ALA HA 1 105 ARG HB2 3.500 . 3.650 2.979 2.455 4.005 0.355 19 0 "[ . 1 . 2]" 1 663 1 102 ALA O 1 106 GLY H 2.700 . 2.850 2.125 1.892 2.416 . 0 0 "[ . 1 . 2]" 1 664 1 102 ALA O 1 106 GLY N 3.700 . 3.850 3.047 2.815 3.356 . 0 0 "[ . 1 . 2]" 1 665 1 103 ALA HA 1 106 GLY H 3.400 . 3.550 3.526 3.379 3.591 0.041 3 0 "[ . 1 . 2]" 1 666 1 103 ALA O 1 107 GLN H 2.700 . 2.850 2.287 1.986 2.665 . 0 0 "[ . 1 . 2]" 1 667 1 103 ALA O 1 107 GLN N 3.700 . 3.850 3.168 2.882 3.561 . 0 0 "[ . 1 . 2]" 1 668 1 104 ALA HA 1 107 GLN H 3.400 . 3.550 3.427 3.136 3.621 0.071 8 0 "[ . 1 . 2]" 1 669 1 104 ALA HA 1 107 GLN H 2.400 . 3.800 2.700 2.632 2.755 . 0 0 "[ . 1 . 2]" 1 670 1 104 ALA HA 1 107 GLN HB2 3.500 . 3.650 3.012 2.248 3.717 0.067 2 0 "[ . 1 . 2]" 1 671 1 104 ALA MB 1 105 ARG H 2.400 . 3.800 2.455 2.310 2.600 . 0 0 "[ . 1 . 2]" 1 672 1 105 ARG H 1 105 ARG QB 2.300 . 3.500 2.191 2.036 2.639 . 0 0 "[ . 1 . 2]" 1 673 1 105 ARG QB 1 106 GLY H 2.800 . 5.000 2.577 2.306 2.805 . 0 0 "[ . 1 . 2]" 1 674 1 106 GLY H 1 106 GLY HA2 2.300 . 3.500 2.806 2.760 2.860 . 0 0 "[ . 1 . 2]" 1 675 1 106 GLY H 1 106 GLY HA3 2.500 . 4.100 2.301 2.291 2.312 . 0 0 "[ . 1 . 2]" 1 676 1 106 GLY HA2 1 107 GLN H 2.800 . 5.000 3.526 3.492 3.573 . 0 0 "[ . 1 . 2]" 1 677 1 107 GLN H 1 107 GLN QB 2.300 . 3.500 2.279 2.029 2.559 . 0 0 "[ . 1 . 2]" 1 678 1 107 GLN H 1 107 GLN QG 2.700 . 4.700 3.173 2.121 3.994 . 0 0 "[ . 1 . 2]" 1 stop_ save_
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