NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
395284 | 1rqt | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rqt 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 640 _Distance_constraint_stats_list.Viol_count 1637 _Distance_constraint_stats_list.Viol_total 1979.609 _Distance_constraint_stats_list.Viol_max 0.803 _Distance_constraint_stats_list.Viol_rms 0.0300 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0077 _Distance_constraint_stats_list.Viol_average_violations_only 0.0605 _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 SER 2.044 0.106 9 0 "[ . 1 . 2]" 1 2 ILE 4.238 0.106 9 0 "[ . 1 . 2]" 1 3 THR 2.328 0.102 7 0 "[ . 1 . 2]" 1 4 LYS 5.113 0.132 16 0 "[ . 1 . 2]" 1 5 ASP 6.105 0.135 14 0 "[ . 1 . 2]" 1 6 GLN 0.897 0.094 11 0 "[ . 1 . 2]" 1 7 ILE 8.193 0.803 15 8 "[ ***- ** + *2]" 1 8 ILE 0.464 0.085 5 0 "[ . 1 . 2]" 1 9 GLU 1.892 0.094 10 0 "[ . 1 . 2]" 1 10 ALA 9.216 0.803 15 8 "[ ***- ** + *2]" 1 11 VAL 6.891 0.365 19 0 "[ . 1 . 2]" 1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 13 ALA 0.233 0.029 1 0 "[ . 1 . 2]" 1 14 MET 2.211 0.090 7 0 "[ . 1 . 2]" 1 15 SER 4.447 0.094 16 0 "[ . 1 . 2]" 1 16 VAL 0.110 0.029 9 0 "[ . 1 . 2]" 1 17 MET 2.418 0.112 17 0 "[ . 1 . 2]" 1 18 ASP 1.951 0.112 17 0 "[ . 1 . 2]" 1 19 VAL 0.088 0.055 2 0 "[ . 1 . 2]" 1 20 VAL 0.261 0.066 18 0 "[ . 1 . 2]" 1 21 GLU 2.346 0.107 4 0 "[ . 1 . 2]" 1 22 LEU 4.701 0.115 17 0 "[ . 1 . 2]" 1 23 ILE 2.460 0.102 14 0 "[ . 1 . 2]" 1 24 SER 3.029 0.117 7 0 "[ . 1 . 2]" 1 25 ALA 3.692 0.117 7 0 "[ . 1 . 2]" 1 26 MET 7.130 0.141 17 0 "[ . 1 . 2]" 1 27 GLU 4.379 0.124 5 0 "[ . 1 . 2]" 1 28 GLU 1.202 0.084 20 0 "[ . 1 . 2]" 1 29 LYS 1.174 0.060 2 0 "[ . 1 . 2]" 1 30 PHE 4.229 0.125 4 0 "[ . 1 . 2]" 1 31 GLY 0.258 0.068 5 0 "[ . 1 . 2]" 1 32 VAL 0.168 0.073 15 0 "[ . 1 . 2]" 1 33 SER 0.341 0.073 15 0 "[ . 1 . 2]" 1 34 ALA 0.100 0.048 9 0 "[ . 1 . 2]" 1 35 ALA 0.095 0.048 9 0 "[ . 1 . 2]" 1 36 ALA 0.794 0.137 13 0 "[ . 1 . 2]" 1 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 2 1 SER 1.812 0.085 16 0 "[ . 1 . 2]" 2 2 ILE 2.539 0.090 2 0 "[ . 1 . 2]" 2 3 THR 2.208 0.098 20 0 "[ . 1 . 2]" 2 4 LYS 5.047 0.129 20 0 "[ . 1 . 2]" 2 5 ASP 5.815 0.134 10 0 "[ . 1 . 2]" 2 6 GLN 1.097 0.098 1 0 "[ . 1 . 2]" 2 7 ILE 0.165 0.027 7 0 "[ . 1 . 2]" 2 8 ILE 0.451 0.085 18 0 "[ . 1 . 2]" 2 9 GLU 1.942 0.100 8 0 "[ . 1 . 2]" 2 10 ALA 3.483 0.117 20 0 "[ . 1 . 2]" 2 11 VAL 4.912 0.141 17 0 "[ . 1 . 2]" 2 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 2 13 ALA 0.135 0.019 9 0 "[ . 1 . 2]" 2 14 MET 1.959 0.095 2 0 "[ . 1 . 2]" 2 15 SER 4.224 0.095 2 0 "[ . 1 . 2]" 2 16 VAL 0.206 0.035 2 0 "[ . 1 . 2]" 2 17 MET 2.459 0.097 7 0 "[ . 1 . 2]" 2 18 ASP 1.897 0.097 7 0 "[ . 1 . 2]" 2 19 VAL 0.187 0.067 19 0 "[ . 1 . 2]" 2 20 VAL 0.218 0.053 11 0 "[ . 1 . 2]" 2 21 GLU 2.398 0.105 8 0 "[ . 1 . 2]" 2 22 LEU 4.659 0.112 9 0 "[ . 1 . 2]" 2 23 ILE 2.220 0.112 9 0 "[ . 1 . 2]" 2 24 SER 3.103 0.107 17 0 "[ . 1 . 2]" 2 25 ALA 3.566 0.107 17 0 "[ . 1 . 2]" 2 26 MET 6.896 0.139 19 0 "[ . 1 . 2]" 2 27 GLU 4.713 0.121 5 0 "[ . 1 . 2]" 2 28 GLU 1.966 0.092 8 0 "[ . 1 . 2]" 2 29 LYS 1.184 0.060 20 0 "[ . 1 . 2]" 2 30 PHE 4.244 0.118 19 0 "[ . 1 . 2]" 2 31 GLY 0.375 0.080 18 0 "[ . 1 . 2]" 2 32 VAL 0.197 0.067 5 0 "[ . 1 . 2]" 2 33 SER 0.269 0.067 5 0 "[ . 1 . 2]" 2 34 ALA 0.023 0.010 2 0 "[ . 1 . 2]" 2 35 ALA 0.045 0.016 11 0 "[ . 1 . 2]" 2 36 ALA 0.891 0.141 19 0 "[ . 1 . 2]" 2 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 SER H1 1 1 SER HA . . 2.800 2.209 2.208 2.211 . 0 0 "[ . 1 . 2]" 1 2 1 1 SER H1 1 1 SER QB . . 3.710 2.946 2.699 3.226 . 0 0 "[ . 1 . 2]" 1 3 1 1 SER H1 1 2 ILE H . . 3.240 3.342 3.326 3.346 0.106 9 0 "[ . 1 . 2]" 1 4 1 1 SER HA 1 2 ILE H . . 2.620 2.473 2.469 2.493 . 0 0 "[ . 1 . 2]" 1 5 1 2 ILE H 1 2 ILE HB . . 2.740 2.617 2.563 2.663 . 0 0 "[ . 1 . 2]" 1 6 1 2 ILE H 1 2 ILE HG12 . . 3.330 3.337 2.170 3.423 0.093 17 0 "[ . 1 . 2]" 1 7 1 2 ILE H 1 2 ILE HG13 . . 3.330 2.337 2.206 3.432 0.102 18 0 "[ . 1 . 2]" 1 8 1 2 ILE H 1 2 ILE QG . . 3.040 2.242 2.147 2.307 . 0 0 "[ . 1 . 2]" 1 9 1 2 ILE H 1 2 ILE MD . . 5.660 3.774 3.605 3.859 . 0 0 "[ . 1 . 2]" 1 10 1 2 ILE H 1 3 THR H . . 3.390 3.427 3.410 3.456 0.066 12 0 "[ . 1 . 2]" 1 11 1 2 ILE HA 1 3 THR H . . 2.590 2.583 2.558 2.610 0.020 18 0 "[ . 1 . 2]" 1 12 1 2 ILE HB 1 3 THR H . . 4.630 4.480 4.471 4.490 . 0 0 "[ . 1 . 2]" 1 13 1 2 ILE MG 1 3 THR H . . 4.920 4.013 3.946 4.075 . 0 0 "[ . 1 . 2]" 1 14 1 3 THR H 1 3 THR HA . . 2.930 2.901 2.862 2.934 0.004 20 0 "[ . 1 . 2]" 1 15 1 3 THR H 1 3 THR MG . . 4.080 2.345 1.982 2.527 . 0 0 "[ . 1 . 2]" 1 16 1 3 THR H 1 6 GLN QB . . 4.760 2.349 2.114 2.785 . 0 0 "[ . 1 . 2]" 1 17 1 3 THR H 1 6 GLN QG . . 4.450 2.839 2.612 3.459 . 0 0 "[ . 1 . 2]" 1 18 1 3 THR HA 1 4 LYS H . . 2.710 2.391 2.382 2.422 . 0 0 "[ . 1 . 2]" 1 19 1 3 THR HA 1 5 ASP H . . 4.320 4.354 4.206 4.412 0.092 19 0 "[ . 1 . 2]" 1 20 1 3 THR HB 1 4 LYS H . . 2.710 2.693 2.653 2.733 0.023 7 0 "[ . 1 . 2]" 1 21 1 3 THR HB 1 5 ASP H . . 2.930 2.942 2.804 3.032 0.102 7 0 "[ . 1 . 2]" 1 22 1 3 THR MG 1 4 LYS H . . 6.280 3.858 3.766 4.081 . 0 0 "[ . 1 . 2]" 1 23 1 3 THR MG 1 5 ASP H . . 6.530 4.526 4.385 4.607 . 0 0 "[ . 1 . 2]" 1 24 1 4 LYS H 1 4 LYS HB2 . . 2.930 2.171 2.067 2.217 . 0 0 "[ . 1 . 2]" 1 25 1 4 LYS H 1 4 LYS HB3 . . 3.420 3.456 3.372 3.483 0.063 5 0 "[ . 1 . 2]" 1 26 1 4 LYS H 1 5 ASP H . . 3.390 2.736 2.619 2.796 . 0 0 "[ . 1 . 2]" 1 27 1 4 LYS H 2 14 MET ME . . 6.160 5.042 4.685 5.216 . 0 0 "[ . 1 . 2]" 1 28 1 4 LYS HA 1 7 ILE H . . 4.010 3.464 3.367 3.563 . 0 0 "[ . 1 . 2]" 1 29 1 4 LYS HB2 1 5 ASP H . . 3.270 2.891 2.797 3.145 . 0 0 "[ . 1 . 2]" 1 30 1 4 LYS HB3 1 5 ASP H . . 3.300 3.418 3.403 3.432 0.132 16 0 "[ . 1 . 2]" 1 31 1 4 LYS HB3 2 22 LEU H . . 4.600 4.696 4.670 4.711 0.111 16 0 "[ . 1 . 2]" 1 32 1 4 LYS QG 1 5 ASP H . . 6.380 4.483 4.348 4.665 . 0 0 "[ . 1 . 2]" 1 33 1 4 LYS QD 1 5 ASP H . . 6.380 4.844 4.324 5.495 . 0 0 "[ . 1 . 2]" 1 34 1 4 LYS QD 2 22 LEU H . . 6.380 3.952 2.650 5.487 . 0 0 "[ . 1 . 2]" 1 35 1 5 ASP H 1 5 ASP HA . . 2.900 2.738 2.723 2.753 . 0 0 "[ . 1 . 2]" 1 36 1 5 ASP H 1 5 ASP HB2 . . 2.680 2.283 2.161 2.756 0.076 14 0 "[ . 1 . 2]" 1 37 1 5 ASP H 1 5 ASP HB3 . . 3.390 3.494 3.456 3.525 0.135 14 0 "[ . 1 . 2]" 1 38 1 5 ASP H 1 6 GLN H . . 2.740 2.713 2.659 2.746 0.006 11 0 "[ . 1 . 2]" 1 39 1 5 ASP HA 1 7 ILE H . . 4.010 3.889 3.824 3.985 . 0 0 "[ . 1 . 2]" 1 40 1 5 ASP HA 1 8 ILE H . . 3.980 3.113 3.015 3.228 . 0 0 "[ . 1 . 2]" 1 41 1 5 ASP HB2 1 6 GLN H . . 3.950 2.626 2.468 2.747 . 0 0 "[ . 1 . 2]" 1 42 1 5 ASP HB3 1 6 GLN H . . 4.450 3.388 3.239 3.875 . 0 0 "[ . 1 . 2]" 1 43 1 6 GLN H 1 6 GLN QG . . 3.960 2.851 2.548 3.606 . 0 0 "[ . 1 . 2]" 1 44 1 6 GLN H 1 7 ILE H . . 3.080 2.729 2.672 2.808 . 0 0 "[ . 1 . 2]" 1 45 1 6 GLN HA 1 7 ILE H . . 3.520 3.529 3.513 3.547 0.027 10 0 "[ . 1 . 2]" 1 46 1 6 GLN HA 1 9 GLU H . . 3.580 3.599 3.483 3.674 0.094 11 0 "[ . 1 . 2]" 1 47 1 6 GLN QB 1 8 ILE H . . 5.350 4.762 4.710 4.795 . 0 0 "[ . 1 . 2]" 1 48 1 6 GLN QG 1 7 ILE H . . 5.630 4.572 4.459 4.807 . 0 0 "[ . 1 . 2]" 1 49 1 7 ILE H 1 7 ILE HB . . 2.550 2.337 2.229 2.429 . 0 0 "[ . 1 . 2]" 1 50 1 7 ILE H 1 8 ILE H . . 3.480 2.370 2.304 2.447 . 0 0 "[ . 1 . 2]" 1 51 1 7 ILE HB 1 8 ILE H . . 3.170 2.956 2.866 3.022 . 0 0 "[ . 1 . 2]" 1 52 1 8 ILE H 1 8 ILE HB . . 2.620 2.431 2.367 2.486 . 0 0 "[ . 1 . 2]" 1 53 1 8 ILE H 1 8 ILE HG12 . . 3.140 2.537 1.916 3.225 0.085 5 0 "[ . 1 . 2]" 1 54 1 8 ILE H 1 8 ILE HG13 . . 4.040 2.813 1.997 3.558 . 0 0 "[ . 1 . 2]" 1 55 1 8 ILE H 1 9 GLU H . . 3.020 2.752 2.694 2.820 . 0 0 "[ . 1 . 2]" 1 56 1 8 ILE H 2 25 ALA MB . . 6.120 5.097 4.983 5.150 . 0 0 "[ . 1 . 2]" 1 57 1 8 ILE HA 1 11 VAL H . . 4.510 3.431 3.274 3.614 . 0 0 "[ . 1 . 2]" 1 58 1 8 ILE HA 2 30 PHE QE . . 7.620 3.551 2.949 4.025 . 0 0 "[ . 1 . 2]" 1 59 1 8 ILE HB 1 9 GLU H . . 2.740 2.586 2.495 2.671 . 0 0 "[ . 1 . 2]" 1 60 1 8 ILE MG 1 9 GLU H . . 5.010 3.409 3.319 3.510 . 0 0 "[ . 1 . 2]" 1 61 1 8 ILE MG 2 26 MET H . . 5.660 4.136 3.859 4.439 . 0 0 "[ . 1 . 2]" 1 62 1 8 ILE MG 2 30 PHE H . . 6.530 4.656 4.169 5.107 . 0 0 "[ . 1 . 2]" 1 63 1 8 ILE MG 2 30 PHE QD . . 8.650 3.788 3.202 4.416 . 0 0 "[ . 1 . 2]" 1 64 1 8 ILE MG 2 30 PHE QE . . 7.940 2.660 2.207 3.133 . 0 0 "[ . 1 . 2]" 1 65 1 8 ILE MG 2 30 PHE HZ . . 5.160 3.969 3.513 4.224 . 0 0 "[ . 1 . 2]" 1 66 1 8 ILE MD 1 9 GLU H . . 5.910 4.608 4.500 4.704 . 0 0 "[ . 1 . 2]" 1 67 1 8 ILE MD 2 25 ALA H . . 6.530 4.033 3.600 4.436 . 0 0 "[ . 1 . 2]" 1 68 1 8 ILE MD 2 26 MET H . . 5.190 2.869 2.427 3.288 . 0 0 "[ . 1 . 2]" 1 69 1 8 ILE MD 2 27 GLU H . . 6.530 5.086 4.800 5.317 . 0 0 "[ . 1 . 2]" 1 70 1 8 ILE MD 2 29 LYS H . . 6.530 4.811 4.196 5.352 . 0 0 "[ . 1 . 2]" 1 71 1 8 ILE MD 2 30 PHE QD . . 8.650 4.765 4.330 5.092 . 0 0 "[ . 1 . 2]" 1 72 1 8 ILE MD 2 30 PHE QE . . 8.650 4.214 3.649 4.907 . 0 0 "[ . 1 . 2]" 1 73 1 9 GLU H 1 9 GLU HA . . 2.900 2.791 2.765 2.815 . 0 0 "[ . 1 . 2]" 1 74 1 9 GLU H 1 9 GLU QB . . 3.680 2.333 2.168 2.480 . 0 0 "[ . 1 . 2]" 1 75 1 9 GLU H 1 9 GLU HG2 . . 5.470 3.156 2.094 4.003 . 0 0 "[ . 1 . 2]" 1 76 1 9 GLU H 1 9 GLU HG3 . . 5.470 2.655 2.221 3.685 . 0 0 "[ . 1 . 2]" 1 77 1 9 GLU H 1 9 GLU QG . . 5.120 2.376 2.065 2.825 . 0 0 "[ . 1 . 2]" 1 78 1 9 GLU H 1 10 ALA H . . 3.240 2.598 2.535 2.654 . 0 0 "[ . 1 . 2]" 1 79 1 9 GLU HA 1 10 ALA H . . 3.390 3.450 3.393 3.484 0.094 10 0 "[ . 1 . 2]" 1 80 1 9 GLU HA 1 12 ALA H . . 3.580 3.161 3.020 3.307 . 0 0 "[ . 1 . 2]" 1 81 1 9 GLU QB 1 10 ALA H . . 4.080 3.339 3.102 3.794 . 0 0 "[ . 1 . 2]" 1 82 1 9 GLU QB 1 11 VAL H . . 5.910 5.069 4.849 5.346 . 0 0 "[ . 1 . 2]" 1 83 1 10 ALA H 1 10 ALA MB . . 3.550 2.118 1.975 2.193 . 0 0 "[ . 1 . 2]" 1 84 1 10 ALA H 1 11 VAL H . . 2.930 2.438 2.392 2.478 . 0 0 "[ . 1 . 2]" 1 85 1 10 ALA H 1 11 VAL HB . . 4.320 4.417 4.399 4.433 0.113 8 0 "[ . 1 . 2]" 1 86 1 10 ALA H 1 11 VAL MG2 . . 5.810 4.164 4.044 4.271 . 0 0 "[ . 1 . 2]" 1 87 1 10 ALA HA 1 11 VAL H . . 3.580 3.594 3.556 3.617 0.037 10 0 "[ . 1 . 2]" 1 88 1 10 ALA HA 1 13 ALA H . . 4.170 3.631 3.411 4.094 . 0 0 "[ . 1 . 2]" 1 89 1 10 ALA MB 1 11 VAL H . . 3.950 2.676 2.535 2.851 . 0 0 "[ . 1 . 2]" 1 90 1 11 VAL H 1 11 VAL HB . . 2.710 2.227 2.195 2.264 . 0 0 "[ . 1 . 2]" 1 91 1 11 VAL H 1 11 VAL MG1 . . 4.480 3.651 3.633 3.670 . 0 0 "[ . 1 . 2]" 1 92 1 11 VAL H 1 11 VAL MG2 . . 4.020 2.465 2.253 2.639 . 0 0 "[ . 1 . 2]" 1 93 1 11 VAL H 1 12 ALA H . . 2.930 2.446 2.290 2.580 . 0 0 "[ . 1 . 2]" 1 94 1 11 VAL H 1 14 MET ME . . 6.530 5.358 5.108 5.504 . 0 0 "[ . 1 . 2]" 1 95 1 11 VAL H 2 22 LEU QD . . 8.100 5.604 5.240 5.999 . 0 0 "[ . 1 . 2]" 1 96 1 11 VAL H 2 26 MET HG2 . . 5.130 5.245 5.225 5.269 0.139 19 0 "[ . 1 . 2]" 1 97 1 11 VAL H 2 26 MET ME . . 6.530 3.723 3.212 4.613 . 0 0 "[ . 1 . 2]" 1 98 1 11 VAL HA 1 13 ALA H . . 4.170 3.406 3.268 3.511 . 0 0 "[ . 1 . 2]" 1 99 1 11 VAL HA 1 14 MET H . . 3.550 3.406 3.153 3.588 0.038 8 0 "[ . 1 . 2]" 1 100 1 11 VAL HB 1 12 ALA H . . 3.360 3.128 3.006 3.260 . 0 0 "[ . 1 . 2]" 1 101 1 11 VAL HB 2 30 PHE QE . . 7.620 2.861 2.610 3.097 . 0 0 "[ . 1 . 2]" 1 102 1 11 VAL MG1 1 12 ALA H . . 4.880 3.623 3.477 3.748 . 0 0 "[ . 1 . 2]" 1 103 1 11 VAL MG1 1 13 ALA H . . 6.530 4.438 4.317 4.546 . 0 0 "[ . 1 . 2]" 1 104 1 11 VAL MG1 2 30 PHE QD . . 8.650 3.795 3.687 3.978 . 0 0 "[ . 1 . 2]" 1 105 1 11 VAL MG1 2 30 PHE QE . . 8.530 2.689 2.562 2.882 . 0 0 "[ . 1 . 2]" 1 106 1 11 VAL MG1 2 30 PHE HZ . . 6.530 2.304 2.183 2.439 . 0 0 "[ . 1 . 2]" 1 107 1 11 VAL MG2 1 12 ALA H . . 6.190 4.166 4.105 4.232 . 0 0 "[ . 1 . 2]" 1 108 1 11 VAL MG2 2 30 PHE QE . . 8.650 4.051 3.700 4.315 . 0 0 "[ . 1 . 2]" 1 109 1 11 VAL MG2 2 30 PHE HZ . . 6.530 4.429 4.094 4.650 . 0 0 "[ . 1 . 2]" 1 110 1 12 ALA H 1 12 ALA MB . . 3.430 2.178 2.060 2.256 . 0 0 "[ . 1 . 2]" 1 111 1 12 ALA H 1 13 ALA H . . 3.170 2.518 2.397 2.643 . 0 0 "[ . 1 . 2]" 1 112 1 12 ALA H 2 26 MET ME . . 6.530 5.205 4.887 5.308 . 0 0 "[ . 1 . 2]" 1 113 1 12 ALA H 2 30 PHE HZ . . 5.500 2.814 2.582 2.991 . 0 0 "[ . 1 . 2]" 1 114 1 12 ALA HA 1 13 ALA H . . 3.640 3.251 3.155 3.330 . 0 0 "[ . 1 . 2]" 1 115 1 12 ALA HA 1 14 MET H . . 4.350 3.993 3.856 4.114 . 0 0 "[ . 1 . 2]" 1 116 1 12 ALA HA 2 30 PHE HZ . . 5.500 2.522 2.254 2.930 . 0 0 "[ . 1 . 2]" 1 117 1 12 ALA MB 2 30 PHE QE . . 8.650 2.795 2.550 3.025 . 0 0 "[ . 1 . 2]" 1 118 1 12 ALA MB 2 30 PHE HZ . . 6.250 2.179 2.086 2.321 . 0 0 "[ . 1 . 2]" 1 119 1 13 ALA H 1 13 ALA MB . . 3.490 2.291 2.188 2.368 . 0 0 "[ . 1 . 2]" 1 120 1 13 ALA H 1 14 MET H . . 2.800 2.021 1.914 2.131 . 0 0 "[ . 1 . 2]" 1 121 1 13 ALA H 1 14 MET HB2 . . 4.510 4.206 4.051 4.341 . 0 0 "[ . 1 . 2]" 1 122 1 13 ALA HA 1 14 MET H . . 3.520 3.530 3.503 3.549 0.029 1 0 "[ . 1 . 2]" 1 123 1 14 MET H 1 14 MET HB2 . . 2.710 2.414 2.342 2.489 . 0 0 "[ . 1 . 2]" 1 124 1 14 MET H 1 14 MET HB3 . . 3.580 3.588 3.557 3.627 0.047 3 0 "[ . 1 . 2]" 1 125 1 14 MET H 1 14 MET HG2 . . 4.660 3.945 3.632 4.184 . 0 0 "[ . 1 . 2]" 1 126 1 14 MET H 1 14 MET HG3 . . 3.610 2.702 2.389 3.107 . 0 0 "[ . 1 . 2]" 1 127 1 14 MET H 1 14 MET ME . . 6.530 4.386 4.046 4.690 . 0 0 "[ . 1 . 2]" 1 128 1 14 MET H 1 15 SER H . . 4.850 4.554 4.528 4.571 . 0 0 "[ . 1 . 2]" 1 129 1 14 MET H 1 19 VAL MG2 . . 6.190 3.897 3.571 4.264 . 0 0 "[ . 1 . 2]" 1 130 1 14 MET HA 1 15 SER H . . 2.550 2.570 2.545 2.601 0.051 5 0 "[ . 1 . 2]" 1 131 1 14 MET HB2 1 15 SER H . . 3.450 3.509 3.422 3.540 0.090 7 0 "[ . 1 . 2]" 1 132 1 14 MET HB3 1 15 SER H . . 2.990 2.326 2.252 2.381 . 0 0 "[ . 1 . 2]" 1 133 1 14 MET HG2 1 15 SER H . . 4.320 4.173 4.079 4.359 0.039 3 0 "[ . 1 . 2]" 1 134 1 14 MET ME 2 4 LYS H . . 6.160 5.062 4.918 5.237 . 0 0 "[ . 1 . 2]" 1 135 1 15 SER H 1 15 SER HB2 . . 3.330 3.421 3.418 3.424 0.094 16 0 "[ . 1 . 2]" 1 136 1 15 SER H 1 15 SER HB3 . . 3.110 3.112 3.055 3.143 0.033 7 0 "[ . 1 . 2]" 1 137 1 15 SER H 1 16 VAL H . . 4.880 4.621 4.602 4.645 . 0 0 "[ . 1 . 2]" 1 138 1 15 SER H 1 18 ASP HB2 . . 3.830 2.988 2.614 3.296 . 0 0 "[ . 1 . 2]" 1 139 1 15 SER H 1 18 ASP HB3 . . 3.170 2.858 2.488 3.229 0.059 15 0 "[ . 1 . 2]" 1 140 1 15 SER H 1 19 VAL MG2 . . 6.530 4.139 3.852 4.494 . 0 0 "[ . 1 . 2]" 1 141 1 15 SER HA 1 16 VAL H . . 2.550 2.504 2.463 2.550 . 0 0 "[ . 1 . 2]" 1 142 1 15 SER HB2 1 16 VAL H . . 3.110 2.561 2.452 2.660 . 0 0 "[ . 1 . 2]" 1 143 1 15 SER HB3 1 16 VAL H . . 3.420 3.393 3.335 3.449 0.029 9 0 "[ . 1 . 2]" 1 144 1 15 SER HB3 1 17 MET H . . 4.260 4.279 4.162 4.337 0.077 10 0 "[ . 1 . 2]" 1 145 1 16 VAL H 1 16 VAL HB . . 2.710 2.367 2.308 2.477 . 0 0 "[ . 1 . 2]" 1 146 1 16 VAL H 1 16 VAL MG1 . . 4.790 3.691 3.680 3.701 . 0 0 "[ . 1 . 2]" 1 147 1 16 VAL H 1 16 VAL MG2 . . 4.200 2.129 1.991 2.278 . 0 0 "[ . 1 . 2]" 1 148 1 16 VAL H 1 17 MET H . . 3.270 2.729 2.636 2.781 . 0 0 "[ . 1 . 2]" 1 149 1 16 VAL HA 1 19 VAL H . . 3.450 3.354 3.245 3.465 0.015 14 0 "[ . 1 . 2]" 1 150 1 16 VAL HB 1 17 MET H . . 2.930 2.638 2.589 2.713 . 0 0 "[ . 1 . 2]" 1 151 1 16 VAL MG1 1 17 MET H . . 4.980 3.392 3.273 3.577 . 0 0 "[ . 1 . 2]" 1 152 1 16 VAL MG2 1 17 MET H . . 6.530 3.924 3.826 4.000 . 0 0 "[ . 1 . 2]" 1 153 1 16 VAL MG2 1 18 ASP H . . 6.530 5.474 5.407 5.494 . 0 0 "[ . 1 . 2]" 1 154 1 16 VAL MG2 2 30 PHE QD . . 8.650 5.187 4.707 5.625 . 0 0 "[ . 1 . 2]" 1 155 1 16 VAL MG2 2 30 PHE QE . . 8.650 5.198 4.813 5.578 . 0 0 "[ . 1 . 2]" 1 156 1 17 MET H 1 17 MET HA . . 2.830 2.743 2.714 2.766 . 0 0 "[ . 1 . 2]" 1 157 1 17 MET H 1 17 MET HB2 . . 2.710 2.126 2.104 2.185 . 0 0 "[ . 1 . 2]" 1 158 1 17 MET H 1 17 MET HG2 . . 5.500 3.542 2.735 4.146 . 0 0 "[ . 1 . 2]" 1 159 1 17 MET H 1 17 MET HG3 . . 3.700 3.338 2.684 3.723 0.023 9 0 "[ . 1 . 2]" 1 160 1 17 MET H 1 18 ASP H . . 2.930 2.800 2.740 2.866 . 0 0 "[ . 1 . 2]" 1 161 1 17 MET HA 1 20 VAL H . . 3.830 3.137 3.051 3.275 . 0 0 "[ . 1 . 2]" 1 162 1 17 MET HB3 1 18 ASP H . . 3.110 3.201 3.186 3.222 0.112 17 0 "[ . 1 . 2]" 1 163 1 18 ASP H 1 18 ASP HB2 . . 3.240 2.318 2.075 2.487 . 0 0 "[ . 1 . 2]" 1 164 1 18 ASP H 1 18 ASP HB3 . . 2.930 2.614 2.422 2.942 0.012 2 0 "[ . 1 . 2]" 1 165 1 18 ASP H 1 19 VAL H . . 3.270 2.633 2.593 2.697 . 0 0 "[ . 1 . 2]" 1 166 1 18 ASP H 1 19 VAL MG2 . . 6.220 4.054 3.845 4.291 . 0 0 "[ . 1 . 2]" 1 167 1 18 ASP HA 1 21 GLU H . . 4.040 3.601 3.467 3.695 . 0 0 "[ . 1 . 2]" 1 168 1 18 ASP HB2 1 19 VAL H . . 4.290 3.896 3.532 4.092 . 0 0 "[ . 1 . 2]" 1 169 1 18 ASP HB3 1 19 VAL H . . 3.480 2.860 2.712 2.993 . 0 0 "[ . 1 . 2]" 1 170 1 19 VAL H 1 19 VAL HB . . 2.680 2.304 2.192 2.423 . 0 0 "[ . 1 . 2]" 1 171 1 19 VAL H 1 19 VAL MG2 . . 4.170 2.371 2.164 2.622 . 0 0 "[ . 1 . 2]" 1 172 1 19 VAL H 1 20 VAL H . . 3.300 2.370 2.292 2.423 . 0 0 "[ . 1 . 2]" 1 173 1 19 VAL H 1 20 VAL MG1 . . 6.530 5.534 5.485 5.567 . 0 0 "[ . 1 . 2]" 1 174 1 19 VAL H 1 20 VAL MG2 . . 6.340 4.048 3.851 4.175 . 0 0 "[ . 1 . 2]" 1 175 1 19 VAL HA 1 22 LEU H . . 3.580 3.266 3.113 3.461 . 0 0 "[ . 1 . 2]" 1 176 1 19 VAL HA 1 23 ILE H . . 3.980 3.819 3.598 4.035 0.055 2 0 "[ . 1 . 2]" 1 177 1 19 VAL HB 1 20 VAL H . . 2.990 2.909 2.682 3.001 0.011 1 0 "[ . 1 . 2]" 1 178 1 19 VAL MG2 1 20 VAL H . . 5.630 4.016 3.902 4.132 . 0 0 "[ . 1 . 2]" 1 179 1 19 VAL MG2 2 30 PHE QE . . 8.650 4.454 3.081 4.834 . 0 0 "[ . 1 . 2]" 1 180 1 19 VAL MG2 2 30 PHE HZ . . 5.910 4.685 3.923 4.896 . 0 0 "[ . 1 . 2]" 1 181 1 20 VAL H 1 20 VAL HB . . 2.740 2.211 2.147 2.268 . 0 0 "[ . 1 . 2]" 1 182 1 20 VAL H 1 20 VAL MG1 . . 4.570 3.642 3.605 3.668 . 0 0 "[ . 1 . 2]" 1 183 1 20 VAL H 1 20 VAL MG2 . . 3.990 2.406 2.267 2.592 . 0 0 "[ . 1 . 2]" 1 184 1 20 VAL H 1 21 GLU H . . 3.140 2.667 2.550 2.785 . 0 0 "[ . 1 . 2]" 1 185 1 20 VAL H 1 23 ILE HB . . 5.250 5.193 4.976 5.316 0.066 18 0 "[ . 1 . 2]" 1 186 1 20 VAL HA 1 23 ILE H . . 3.920 3.771 3.601 3.878 . 0 0 "[ . 1 . 2]" 1 187 1 20 VAL HB 1 21 GLU H . . 2.900 2.710 2.505 2.910 0.010 13 0 "[ . 1 . 2]" 1 188 1 20 VAL MG1 1 21 GLU H . . 5.320 3.136 2.857 3.345 . 0 0 "[ . 1 . 2]" 1 189 1 20 VAL MG2 1 21 GLU H . . 5.470 4.053 3.975 4.150 . 0 0 "[ . 1 . 2]" 1 190 1 21 GLU H 1 21 GLU HB2 . . 2.900 2.245 2.150 2.309 . 0 0 "[ . 1 . 2]" 1 191 1 21 GLU H 1 21 GLU HB3 . . 3.420 3.498 3.448 3.527 0.107 4 0 "[ . 1 . 2]" 1 192 1 21 GLU H 1 22 LEU H . . 2.860 2.726 2.602 2.802 . 0 0 "[ . 1 . 2]" 1 193 1 21 GLU H 1 22 LEU QD . . 7.940 5.532 5.417 5.619 . 0 0 "[ . 1 . 2]" 1 194 1 21 GLU HA 1 22 LEU H . . 3.580 3.619 3.610 3.630 0.050 19 0 "[ . 1 . 2]" 1 195 1 21 GLU HA 1 24 SER H . . 3.670 3.504 3.323 3.625 . 0 0 "[ . 1 . 2]" 1 196 1 21 GLU HB2 1 22 LEU H . . 3.300 2.698 2.589 2.784 . 0 0 "[ . 1 . 2]" 1 197 1 21 GLU HB3 1 22 LEU H . . 3.580 3.378 3.189 3.534 . 0 0 "[ . 1 . 2]" 1 198 1 22 LEU H 1 22 LEU HA . . 2.830 2.760 2.751 2.769 . 0 0 "[ . 1 . 2]" 1 199 1 22 LEU H 1 22 LEU HB2 . . 2.930 2.350 2.259 2.434 . 0 0 "[ . 1 . 2]" 1 200 1 22 LEU H 1 22 LEU HB3 . . 2.960 2.520 2.432 2.622 . 0 0 "[ . 1 . 2]" 1 201 1 22 LEU H 1 22 LEU HG . . 5.130 4.414 4.333 4.518 . 0 0 "[ . 1 . 2]" 1 202 1 22 LEU H 1 22 LEU MD1 . . 5.780 4.003 3.814 4.147 . 0 0 "[ . 1 . 2]" 1 203 1 22 LEU H 1 22 LEU MD2 . . 5.780 4.183 4.023 4.263 . 0 0 "[ . 1 . 2]" 1 204 1 22 LEU H 1 23 ILE H . . 3.080 2.984 2.910 3.028 . 0 0 "[ . 1 . 2]" 1 205 1 22 LEU H 2 4 LYS HB3 . . 4.600 4.699 4.684 4.715 0.115 17 0 "[ . 1 . 2]" 1 206 1 22 LEU H 2 4 LYS QD . . 6.380 4.183 2.829 5.527 . 0 0 "[ . 1 . 2]" 1 207 1 22 LEU HA 1 25 ALA H . . 4.070 3.356 3.181 3.500 . 0 0 "[ . 1 . 2]" 1 208 1 22 LEU HB2 1 23 ILE H . . 3.610 3.693 3.648 3.712 0.102 14 0 "[ . 1 . 2]" 1 209 1 22 LEU HG 1 23 ILE H . . 4.260 3.915 3.561 4.358 0.098 9 0 "[ . 1 . 2]" 1 210 1 22 LEU QD 1 23 ILE H . . 7.260 3.134 2.477 3.592 . 0 0 "[ . 1 . 2]" 1 211 1 22 LEU QD 1 25 ALA H . . 8.040 4.671 3.789 5.065 . 0 0 "[ . 1 . 2]" 1 212 1 22 LEU QD 2 11 VAL H . . 8.100 5.575 5.249 6.010 . 0 0 "[ . 1 . 2]" 1 213 1 23 ILE H 1 23 ILE HB . . 2.490 2.303 2.134 2.383 . 0 0 "[ . 1 . 2]" 1 214 1 23 ILE H 1 23 ILE MG . . 4.730 3.674 3.581 3.700 . 0 0 "[ . 1 . 2]" 1 215 1 23 ILE H 1 23 ILE HG12 . . 3.730 2.842 2.141 3.820 0.090 14 0 "[ . 1 . 2]" 1 216 1 23 ILE H 1 23 ILE MD . . 5.230 3.283 2.008 3.703 . 0 0 "[ . 1 . 2]" 1 217 1 23 ILE H 1 24 SER H . . 3.080 2.832 2.702 2.922 . 0 0 "[ . 1 . 2]" 1 218 1 23 ILE HA 1 26 MET H . . 3.920 3.718 3.490 3.944 0.024 15 0 "[ . 1 . 2]" 1 219 1 23 ILE HB 1 24 SER H . . 2.930 2.832 2.667 2.945 0.015 17 0 "[ . 1 . 2]" 1 220 1 23 ILE MG 1 24 SER H . . 4.920 3.265 2.808 3.439 . 0 0 "[ . 1 . 2]" 1 221 1 23 ILE MG 1 27 GLU H . . 6.500 3.962 3.734 4.176 . 0 0 "[ . 1 . 2]" 1 222 1 23 ILE HG13 1 24 SER H . . 5.310 4.923 4.454 5.290 . 0 0 "[ . 1 . 2]" 1 223 1 24 SER H 1 24 SER HB2 . . 3.450 2.176 2.142 2.220 . 0 0 "[ . 1 . 2]" 1 224 1 24 SER H 1 24 SER HB3 . . 3.450 3.465 3.443 3.489 0.039 14 0 "[ . 1 . 2]" 1 225 1 24 SER H 1 24 SER QB . . 3.030 2.155 2.122 2.196 . 0 0 "[ . 1 . 2]" 1 226 1 24 SER H 1 25 ALA H . . 2.960 2.650 2.524 2.750 . 0 0 "[ . 1 . 2]" 1 227 1 24 SER HA 1 25 ALA H . . 3.550 3.593 3.581 3.605 0.055 1 0 "[ . 1 . 2]" 1 228 1 24 SER HA 1 27 GLU H . . 3.760 3.551 3.433 3.652 . 0 0 "[ . 1 . 2]" 1 229 1 24 SER HB2 1 25 ALA H . . 3.360 2.890 2.812 2.985 . 0 0 "[ . 1 . 2]" 1 230 1 24 SER HB3 1 25 ALA H . . 3.360 3.452 3.409 3.477 0.117 7 0 "[ . 1 . 2]" 1 231 1 24 SER QB 1 25 ALA H . . 3.070 2.751 2.691 2.816 . 0 0 "[ . 1 . 2]" 1 232 1 25 ALA H 1 25 ALA HA . . 2.770 2.788 2.776 2.801 0.031 9 0 "[ . 1 . 2]" 1 233 1 25 ALA H 1 25 ALA MB . . 3.640 2.072 1.939 2.161 . 0 0 "[ . 1 . 2]" 1 234 1 25 ALA H 1 26 MET H . . 3.020 2.887 2.794 2.993 . 0 0 "[ . 1 . 2]" 1 235 1 25 ALA H 2 8 ILE MD . . 6.530 4.011 3.658 4.458 . 0 0 "[ . 1 . 2]" 1 236 1 25 ALA HA 1 28 GLU H . . 3.610 3.642 3.601 3.689 0.079 5 0 "[ . 1 . 2]" 1 237 1 25 ALA MB 1 26 MET H . . 3.950 2.244 2.024 2.499 . 0 0 "[ . 1 . 2]" 1 238 1 25 ALA MB 1 28 GLU H . . 6.530 4.672 4.600 4.747 . 0 0 "[ . 1 . 2]" 1 239 1 25 ALA MB 2 8 ILE H . . 6.120 5.090 4.949 5.164 . 0 0 "[ . 1 . 2]" 1 240 1 26 MET H 1 26 MET HB2 . . 3.240 2.385 2.342 2.418 . 0 0 "[ . 1 . 2]" 1 241 1 26 MET H 1 26 MET HG2 . . 3.520 3.395 3.267 3.493 . 0 0 "[ . 1 . 2]" 1 242 1 26 MET H 1 26 MET HG3 . . 3.170 2.150 2.084 2.226 . 0 0 "[ . 1 . 2]" 1 243 1 26 MET H 1 26 MET ME . . 6.530 4.206 3.950 4.578 . 0 0 "[ . 1 . 2]" 1 244 1 26 MET H 1 27 GLU H . . 2.860 2.859 2.815 2.886 0.026 2 0 "[ . 1 . 2]" 1 245 1 26 MET H 2 8 ILE MG . . 5.660 4.212 3.810 4.646 . 0 0 "[ . 1 . 2]" 1 246 1 26 MET H 2 8 ILE MD . . 5.190 2.797 2.472 3.337 . 0 0 "[ . 1 . 2]" 1 247 1 26 MET HA 1 29 LYS H . . 3.550 3.335 3.174 3.470 . 0 0 "[ . 1 . 2]" 1 248 1 26 MET HA 1 30 PHE H . . 3.730 3.093 3.013 3.150 . 0 0 "[ . 1 . 2]" 1 249 1 26 MET HA 1 30 PHE QD . . 7.620 2.372 2.207 2.911 . 0 0 "[ . 1 . 2]" 1 250 1 26 MET HA 1 30 PHE QE . . 7.620 3.390 3.162 3.893 . 0 0 "[ . 1 . 2]" 1 251 1 26 MET HB2 1 27 GLU H . . 3.480 2.650 2.554 2.795 . 0 0 "[ . 1 . 2]" 1 252 1 26 MET HG2 1 30 PHE H . . 4.850 4.964 4.955 4.975 0.125 4 0 "[ . 1 . 2]" 1 253 1 26 MET HG2 1 30 PHE QD . . 7.620 3.064 2.927 3.366 . 0 0 "[ . 1 . 2]" 1 254 1 26 MET HG2 1 30 PHE QE . . 7.620 2.247 2.129 2.904 . 0 0 "[ . 1 . 2]" 1 255 1 26 MET HG2 2 11 VAL H . . 5.130 5.250 5.236 5.271 0.141 17 0 "[ . 1 . 2]" 1 256 1 26 MET HG3 1 27 GLU H . . 4.350 4.465 4.453 4.474 0.124 5 0 "[ . 1 . 2]" 1 257 1 26 MET ME 1 30 PHE QD . . 8.650 4.411 3.165 5.204 . 0 0 "[ . 1 . 2]" 1 258 1 26 MET ME 1 30 PHE QE . . 8.650 3.398 2.603 3.994 . 0 0 "[ . 1 . 2]" 1 259 1 26 MET ME 1 30 PHE HZ . . 6.530 4.665 3.783 5.250 . 0 0 "[ . 1 . 2]" 1 260 1 26 MET ME 2 11 VAL H . . 6.530 3.944 3.410 4.731 . 0 0 "[ . 1 . 2]" 1 261 1 26 MET ME 2 12 ALA H . . 6.530 5.271 5.103 5.380 . 0 0 "[ . 1 . 2]" 1 262 1 27 GLU H 1 27 GLU HB2 . . 3.020 2.185 2.141 2.285 . 0 0 "[ . 1 . 2]" 1 263 1 27 GLU H 1 27 GLU HB3 . . 3.420 3.469 3.441 3.518 0.098 20 0 "[ . 1 . 2]" 1 264 1 27 GLU H 1 27 GLU HG2 . . 5.500 3.653 2.567 3.942 . 0 0 "[ . 1 . 2]" 1 265 1 27 GLU H 1 27 GLU HG3 . . 5.500 2.849 2.657 3.459 . 0 0 "[ . 1 . 2]" 1 266 1 27 GLU H 1 27 GLU QG . . 4.760 2.693 2.499 2.787 . 0 0 "[ . 1 . 2]" 1 267 1 27 GLU H 1 28 GLU H . . 3.240 2.889 2.789 2.942 . 0 0 "[ . 1 . 2]" 1 268 1 27 GLU H 2 8 ILE MD . . 6.530 5.022 4.646 5.318 . 0 0 "[ . 1 . 2]" 1 269 1 27 GLU HA 1 30 PHE H . . 4.510 4.511 4.421 4.590 0.080 5 0 "[ . 1 . 2]" 1 270 1 27 GLU HA 1 30 PHE QD . . 7.620 4.851 4.582 5.318 . 0 0 "[ . 1 . 2]" 1 271 1 27 GLU HB2 1 28 GLU H . . 3.390 2.816 2.706 2.921 . 0 0 "[ . 1 . 2]" 1 272 1 27 GLU HB3 1 28 GLU H . . 3.240 3.231 3.049 3.324 0.084 20 0 "[ . 1 . 2]" 1 273 1 27 GLU QG 1 28 GLU H . . 6.380 4.384 4.304 4.433 . 0 0 "[ . 1 . 2]" 1 274 1 28 GLU H 1 28 GLU HA . . 2.900 2.841 2.821 2.855 . 0 0 "[ . 1 . 2]" 1 275 1 28 GLU H 1 28 GLU HB2 . . 2.710 2.548 2.374 2.688 . 0 0 "[ . 1 . 2]" 1 276 1 28 GLU H 1 28 GLU HB3 . . 2.800 2.497 2.351 2.670 . 0 0 "[ . 1 . 2]" 1 277 1 28 GLU H 1 28 GLU HG2 . . 4.450 4.400 4.368 4.451 0.001 9 0 "[ . 1 . 2]" 1 278 1 28 GLU H 1 28 GLU HG3 . . 4.450 4.418 4.390 4.461 0.011 8 0 "[ . 1 . 2]" 1 279 1 28 GLU H 1 28 GLU QG . . 4.240 3.928 3.907 3.938 . 0 0 "[ . 1 . 2]" 1 280 1 28 GLU H 1 29 LYS H . . 2.960 2.488 2.413 2.562 . 0 0 "[ . 1 . 2]" 1 281 1 28 GLU HA 1 29 LYS H . . 3.640 3.618 3.605 3.629 . 0 0 "[ . 1 . 2]" 1 282 1 28 GLU HA 1 31 GLY H . . 3.860 3.367 3.274 3.434 . 0 0 "[ . 1 . 2]" 1 283 1 28 GLU HB3 1 29 LYS H . . 2.860 2.578 2.458 2.664 . 0 0 "[ . 1 . 2]" 1 284 1 28 GLU QG 1 29 LYS H . . 6.380 3.740 3.423 4.211 . 0 0 "[ . 1 . 2]" 1 285 1 29 LYS H 1 29 LYS HA . . 2.930 2.748 2.726 2.771 . 0 0 "[ . 1 . 2]" 1 286 1 29 LYS H 1 29 LYS HB2 . . 2.930 2.501 2.457 2.525 . 0 0 "[ . 1 . 2]" 1 287 1 29 LYS H 1 29 LYS HB3 . . 2.830 2.419 2.396 2.464 . 0 0 "[ . 1 . 2]" 1 288 1 29 LYS H 1 29 LYS HG2 . . 5.500 4.517 4.351 4.569 . 0 0 "[ . 1 . 2]" 1 289 1 29 LYS H 1 29 LYS HG3 . . 5.500 4.369 4.334 4.563 . 0 0 "[ . 1 . 2]" 1 290 1 29 LYS H 1 30 PHE H . . 3.210 3.051 2.971 3.115 . 0 0 "[ . 1 . 2]" 1 291 1 29 LYS H 2 8 ILE MD . . 6.530 4.833 4.131 5.386 . 0 0 "[ . 1 . 2]" 1 292 1 29 LYS HA 1 30 PHE H . . 3.580 3.639 3.637 3.640 0.060 2 0 "[ . 1 . 2]" 1 293 1 29 LYS HB2 1 30 PHE H . . 3.830 3.763 3.720 3.778 . 0 0 "[ . 1 . 2]" 1 294 1 29 LYS HB2 1 30 PHE QD . . 7.620 4.644 4.308 5.222 . 0 0 "[ . 1 . 2]" 1 295 1 29 LYS HB2 1 30 PHE QE . . 7.620 5.319 5.081 5.623 . 0 0 "[ . 1 . 2]" 1 296 1 29 LYS HB3 1 30 PHE H . . 3.610 2.284 2.223 2.306 . 0 0 "[ . 1 . 2]" 1 297 1 29 LYS HB3 1 30 PHE QD . . 7.620 2.953 2.625 3.667 . 0 0 "[ . 1 . 2]" 1 298 1 29 LYS HB3 1 30 PHE QE . . 7.620 4.014 3.759 4.315 . 0 0 "[ . 1 . 2]" 1 299 1 29 LYS QG 1 30 PHE QD . . 8.500 3.510 2.980 4.476 . 0 0 "[ . 1 . 2]" 1 300 1 29 LYS QG 1 30 PHE QE . . 8.500 3.617 3.237 4.700 . 0 0 "[ . 1 . 2]" 1 301 1 29 LYS HE2 1 30 PHE QE . . 7.620 5.453 2.935 7.023 . 0 0 "[ . 1 . 2]" 1 302 1 30 PHE H 1 30 PHE HB2 . . 3.050 2.218 2.111 2.315 . 0 0 "[ . 1 . 2]" 1 303 1 30 PHE H 1 30 PHE HB3 . . 3.450 3.449 3.412 3.470 0.020 4 0 "[ . 1 . 2]" 1 304 1 30 PHE H 1 31 GLY H . . 2.860 2.607 2.546 2.644 . 0 0 "[ . 1 . 2]" 1 305 1 30 PHE H 2 8 ILE MG . . 6.530 4.611 4.173 5.021 . 0 0 "[ . 1 . 2]" 1 306 1 30 PHE HA 1 31 GLY H . . 3.360 3.365 3.324 3.428 0.068 5 0 "[ . 1 . 2]" 1 307 1 30 PHE HB2 1 31 GLY H . . 3.860 3.402 3.244 3.495 . 0 0 "[ . 1 . 2]" 1 308 1 30 PHE HB3 1 31 GLY H . . 4.790 4.168 4.045 4.250 . 0 0 "[ . 1 . 2]" 1 309 1 30 PHE QD 1 32 VAL HB . . 7.620 4.909 4.299 5.141 . 0 0 "[ . 1 . 2]" 1 310 1 30 PHE QD 2 8 ILE MG . . 8.650 3.836 3.344 4.697 . 0 0 "[ . 1 . 2]" 1 311 1 30 PHE QD 2 8 ILE MD . . 8.650 4.636 3.924 5.077 . 0 0 "[ . 1 . 2]" 1 312 1 30 PHE QD 2 11 VAL MG1 . . 8.650 3.815 3.642 4.019 . 0 0 "[ . 1 . 2]" 1 313 1 30 PHE QD 2 16 VAL MG2 . . 8.650 5.362 4.783 5.868 . 0 0 "[ . 1 . 2]" 1 314 1 30 PHE QE 1 32 VAL HB . . 7.620 6.863 6.386 7.059 . 0 0 "[ . 1 . 2]" 1 315 1 30 PHE QE 2 8 ILE HA . . 7.620 3.484 2.796 4.125 . 0 0 "[ . 1 . 2]" 1 316 1 30 PHE QE 2 8 ILE MG . . 7.940 2.744 2.305 3.811 . 0 0 "[ . 1 . 2]" 1 317 1 30 PHE QE 2 8 ILE MD . . 8.650 4.010 3.117 4.866 . 0 0 "[ . 1 . 2]" 1 318 1 30 PHE QE 2 11 VAL HB . . 7.620 2.859 2.585 3.138 . 0 0 "[ . 1 . 2]" 1 319 1 30 PHE QE 2 11 VAL MG1 . . 8.530 2.697 2.263 2.898 . 0 0 "[ . 1 . 2]" 1 320 1 30 PHE QE 2 11 VAL MG2 . . 8.650 4.034 3.691 4.338 . 0 0 "[ . 1 . 2]" 1 321 1 30 PHE QE 2 12 ALA MB . . 8.650 2.655 2.206 3.040 . 0 0 "[ . 1 . 2]" 1 322 1 30 PHE QE 2 16 VAL MG2 . . 8.650 5.306 4.871 5.576 . 0 0 "[ . 1 . 2]" 1 323 1 30 PHE QE 2 19 VAL MG2 . . 8.650 4.535 4.087 4.927 . 0 0 "[ . 1 . 2]" 1 324 1 30 PHE HZ 2 8 ILE MG . . 5.160 3.991 3.506 4.219 . 0 0 "[ . 1 . 2]" 1 325 1 30 PHE HZ 2 11 VAL MG1 . . 6.530 2.325 2.178 2.561 . 0 0 "[ . 1 . 2]" 1 326 1 30 PHE HZ 2 11 VAL MG2 . . 6.530 4.412 4.191 4.713 . 0 0 "[ . 1 . 2]" 1 327 1 30 PHE HZ 2 12 ALA H . . 5.500 2.820 2.520 3.228 . 0 0 "[ . 1 . 2]" 1 328 1 30 PHE HZ 2 12 ALA HA . . 5.500 2.622 2.372 3.009 . 0 0 "[ . 1 . 2]" 1 329 1 30 PHE HZ 2 12 ALA MB . . 6.250 2.173 2.110 2.254 . 0 0 "[ . 1 . 2]" 1 330 1 30 PHE HZ 2 19 VAL MG2 . . 5.910 4.725 4.098 4.902 . 0 0 "[ . 1 . 2]" 1 331 1 31 GLY H 1 32 VAL H . . 3.050 3.011 2.910 3.048 . 0 0 "[ . 1 . 2]" 1 332 1 31 GLY H 1 32 VAL QG . . 7.620 4.130 3.861 4.486 . 0 0 "[ . 1 . 2]" 1 333 1 32 VAL H 1 32 VAL HB . . 3.270 2.737 2.561 3.004 . 0 0 "[ . 1 . 2]" 1 334 1 32 VAL H 1 33 SER H . . 3.330 3.289 3.063 3.403 0.073 15 0 "[ . 1 . 2]" 1 335 1 32 VAL HA 1 33 SER H . . 2.830 2.545 2.432 2.722 . 0 0 "[ . 1 . 2]" 1 336 1 32 VAL QG 1 33 SER H . . 6.820 3.601 3.534 3.651 . 0 0 "[ . 1 . 2]" 1 337 1 33 SER H 1 33 SER HA . . 2.900 2.903 2.852 2.917 0.017 2 0 "[ . 1 . 2]" 1 338 1 33 SER H 1 33 SER QB . . 3.830 2.684 2.174 3.007 . 0 0 "[ . 1 . 2]" 1 339 1 33 SER H 1 34 ALA H . . 4.690 3.957 3.196 4.556 . 0 0 "[ . 1 . 2]" 1 340 1 33 SER HA 1 34 ALA H . . 2.650 2.392 2.232 2.664 0.014 6 0 "[ . 1 . 2]" 1 341 1 33 SER QB 1 34 ALA H . . 4.550 3.624 2.638 4.117 . 0 0 "[ . 1 . 2]" 1 342 1 34 ALA H 1 35 ALA H . . 3.360 3.161 2.627 3.408 0.048 9 0 "[ . 1 . 2]" 1 343 1 34 ALA HA 1 35 ALA H . . 2.830 2.391 2.239 2.607 . 0 0 "[ . 1 . 2]" 1 344 1 35 ALA H 1 35 ALA HA . . 2.860 2.744 2.233 2.864 0.004 4 0 "[ . 1 . 2]" 1 345 1 35 ALA H 1 36 ALA H . . 3.890 3.200 2.895 3.801 . 0 0 "[ . 1 . 2]" 1 346 1 35 ALA HA 1 36 ALA H . . 2.740 2.376 2.198 2.460 . 0 0 "[ . 1 . 2]" 1 347 1 35 ALA MB 1 36 ALA H . . 4.420 3.710 3.460 3.768 . 0 0 "[ . 1 . 2]" 1 348 1 36 ALA H 1 36 ALA HA . . 2.650 2.604 2.211 2.787 0.137 13 0 "[ . 1 . 2]" 1 349 1 36 ALA HA 1 37 ALA H . . 2.620 2.336 2.188 2.601 . 0 0 "[ . 1 . 2]" 1 350 2 1 SER H1 2 1 SER HA . . 2.800 2.883 2.880 2.885 0.085 16 0 "[ . 1 . 2]" 1 351 2 1 SER H1 2 1 SER QB . . 3.710 2.821 2.640 3.199 . 0 0 "[ . 1 . 2]" 1 352 2 1 SER H1 2 2 ILE H . . 3.240 3.239 3.179 3.293 0.053 16 0 "[ . 1 . 2]" 1 353 2 1 SER HA 2 2 ILE H . . 2.620 2.452 2.433 2.474 . 0 0 "[ . 1 . 2]" 1 354 2 2 ILE H 2 2 ILE HB . . 2.740 2.603 2.569 2.646 . 0 0 "[ . 1 . 2]" 1 355 2 2 ILE H 2 2 ILE HG12 . . 3.330 3.402 3.338 3.420 0.090 2 0 "[ . 1 . 2]" 1 356 2 2 ILE H 2 2 ILE HG13 . . 3.330 2.247 2.167 2.329 . 0 0 "[ . 1 . 2]" 1 357 2 2 ILE H 2 2 ILE QG . . 3.040 2.217 2.144 2.291 . 0 0 "[ . 1 . 2]" 1 358 2 2 ILE H 2 2 ILE MD . . 5.660 3.737 3.636 3.839 . 0 0 "[ . 1 . 2]" 1 359 2 2 ILE H 2 3 THR H . . 3.390 3.432 3.405 3.459 0.069 15 0 "[ . 1 . 2]" 1 360 2 2 ILE HA 2 3 THR H . . 2.590 2.592 2.569 2.613 0.023 7 0 "[ . 1 . 2]" 1 361 2 2 ILE HB 2 3 THR H . . 4.630 4.477 4.467 4.488 . 0 0 "[ . 1 . 2]" 1 362 2 2 ILE MG 2 3 THR H . . 4.920 4.003 3.963 4.056 . 0 0 "[ . 1 . 2]" 1 363 2 3 THR H 2 3 THR HA . . 2.930 2.892 2.862 2.938 0.008 11 0 "[ . 1 . 2]" 1 364 2 3 THR H 2 3 THR MG . . 4.080 2.302 1.971 2.500 . 0 0 "[ . 1 . 2]" 1 365 2 3 THR H 2 6 GLN QB . . 4.760 2.400 2.167 2.817 . 0 0 "[ . 1 . 2]" 1 366 2 3 THR H 2 6 GLN QG . . 4.450 2.881 2.546 3.432 . 0 0 "[ . 1 . 2]" 1 367 2 3 THR HA 2 4 LYS H . . 2.710 2.386 2.363 2.415 . 0 0 "[ . 1 . 2]" 1 368 2 3 THR HA 2 5 ASP H . . 4.320 4.342 4.212 4.414 0.094 16 0 "[ . 1 . 2]" 1 369 2 3 THR HB 2 4 LYS H . . 2.710 2.704 2.672 2.753 0.043 19 0 "[ . 1 . 2]" 1 370 2 3 THR HB 2 5 ASP H . . 2.930 2.932 2.845 3.028 0.098 20 0 "[ . 1 . 2]" 1 371 2 3 THR MG 2 4 LYS H . . 6.280 3.863 3.762 4.085 . 0 0 "[ . 1 . 2]" 1 372 2 3 THR MG 2 5 ASP H . . 6.530 4.520 4.409 4.578 . 0 0 "[ . 1 . 2]" 1 373 2 4 LYS H 2 4 LYS HB2 . . 2.930 2.168 2.078 2.251 . 0 0 "[ . 1 . 2]" 1 374 2 4 LYS H 2 4 LYS HB3 . . 3.420 3.454 3.381 3.497 0.077 17 0 "[ . 1 . 2]" 1 375 2 4 LYS H 2 5 ASP H . . 3.390 2.743 2.572 2.808 . 0 0 "[ . 1 . 2]" 1 376 2 4 LYS HA 2 7 ILE H . . 4.010 3.459 3.338 3.609 . 0 0 "[ . 1 . 2]" 1 377 2 4 LYS HB2 2 5 ASP H . . 3.270 2.896 2.747 3.099 . 0 0 "[ . 1 . 2]" 1 378 2 4 LYS HB3 2 5 ASP H . . 3.300 3.411 3.376 3.429 0.129 20 0 "[ . 1 . 2]" 1 379 2 4 LYS QG 2 5 ASP H . . 6.380 4.516 4.372 4.651 . 0 0 "[ . 1 . 2]" 1 380 2 4 LYS QD 2 5 ASP H . . 6.380 4.677 4.258 5.391 . 0 0 "[ . 1 . 2]" 1 381 2 5 ASP H 2 5 ASP HA . . 2.900 2.736 2.723 2.752 . 0 0 "[ . 1 . 2]" 1 382 2 5 ASP H 2 5 ASP HB2 . . 2.680 2.312 2.157 2.764 0.084 17 0 "[ . 1 . 2]" 1 383 2 5 ASP H 2 5 ASP HB3 . . 3.390 3.497 3.455 3.524 0.134 10 0 "[ . 1 . 2]" 1 384 2 5 ASP H 2 6 GLN H . . 2.740 2.724 2.660 2.761 0.021 6 0 "[ . 1 . 2]" 1 385 2 5 ASP HA 2 7 ILE H . . 4.010 3.885 3.823 3.943 . 0 0 "[ . 1 . 2]" 1 386 2 5 ASP HA 2 8 ILE H . . 3.980 3.114 2.991 3.253 . 0 0 "[ . 1 . 2]" 1 387 2 5 ASP HB2 2 6 GLN H . . 3.950 2.608 2.381 2.724 . 0 0 "[ . 1 . 2]" 1 388 2 5 ASP HB3 2 6 GLN H . . 4.450 3.404 3.210 3.833 . 0 0 "[ . 1 . 2]" 1 389 2 6 GLN H 2 6 GLN QG . . 3.960 2.876 2.534 3.633 . 0 0 "[ . 1 . 2]" 1 390 2 6 GLN H 2 7 ILE H . . 3.080 2.729 2.622 2.797 . 0 0 "[ . 1 . 2]" 1 391 2 6 GLN HA 2 7 ILE H . . 3.520 3.527 3.512 3.547 0.027 7 0 "[ . 1 . 2]" 1 392 2 6 GLN HA 2 9 GLU H . . 3.580 3.615 3.517 3.678 0.098 1 0 "[ . 1 . 2]" 1 393 2 6 GLN QB 2 8 ILE H . . 5.350 4.751 4.700 4.805 . 0 0 "[ . 1 . 2]" 1 394 2 6 GLN QG 2 7 ILE H . . 5.630 4.581 4.482 4.802 . 0 0 "[ . 1 . 2]" 1 395 2 7 ILE H 2 7 ILE HB . . 2.550 2.341 2.179 2.513 . 0 0 "[ . 1 . 2]" 1 396 2 7 ILE H 2 8 ILE H . . 3.480 2.357 2.294 2.406 . 0 0 "[ . 1 . 2]" 1 397 2 7 ILE HB 2 8 ILE H . . 3.170 2.983 2.859 3.062 . 0 0 "[ . 1 . 2]" 1 398 2 8 ILE H 2 8 ILE HB . . 2.620 2.439 2.369 2.519 . 0 0 "[ . 1 . 2]" 1 399 2 8 ILE H 2 8 ILE HG12 . . 3.140 2.364 1.944 3.225 0.085 18 0 "[ . 1 . 2]" 1 400 2 8 ILE H 2 8 ILE HG13 . . 4.040 3.028 1.989 3.557 . 0 0 "[ . 1 . 2]" 1 401 2 8 ILE H 2 9 GLU H . . 3.020 2.739 2.680 2.790 . 0 0 "[ . 1 . 2]" 1 402 2 8 ILE HA 2 11 VAL H . . 4.510 3.515 3.300 3.693 . 0 0 "[ . 1 . 2]" 1 403 2 8 ILE HB 2 9 GLU H . . 2.740 2.622 2.530 2.749 0.009 10 0 "[ . 1 . 2]" 1 404 2 8 ILE MG 2 9 GLU H . . 5.010 3.459 3.301 3.664 . 0 0 "[ . 1 . 2]" 1 405 2 8 ILE MD 2 9 GLU H . . 5.910 4.607 4.479 4.776 . 0 0 "[ . 1 . 2]" 1 406 2 9 GLU H 2 9 GLU HA . . 2.900 2.808 2.774 2.833 . 0 0 "[ . 1 . 2]" 1 407 2 9 GLU H 2 9 GLU QB . . 3.680 2.361 2.221 2.493 . 0 0 "[ . 1 . 2]" 1 408 2 9 GLU H 2 9 GLU HG2 . . 5.470 2.876 2.103 4.019 . 0 0 "[ . 1 . 2]" 1 409 2 9 GLU H 2 9 GLU HG3 . . 5.470 2.862 2.242 3.604 . 0 0 "[ . 1 . 2]" 1 410 2 9 GLU H 2 9 GLU QG . . 5.120 2.372 2.081 3.227 . 0 0 "[ . 1 . 2]" 1 411 2 9 GLU H 2 10 ALA H . . 3.240 2.550 2.454 2.634 . 0 0 "[ . 1 . 2]" 1 412 2 9 GLU HA 2 10 ALA H . . 3.390 3.444 3.402 3.490 0.100 8 0 "[ . 1 . 2]" 1 413 2 9 GLU HA 2 12 ALA H . . 3.580 3.179 3.017 3.312 . 0 0 "[ . 1 . 2]" 1 414 2 9 GLU QB 2 10 ALA H . . 4.080 3.379 3.073 3.814 . 0 0 "[ . 1 . 2]" 1 415 2 9 GLU QB 2 11 VAL H . . 5.910 5.108 4.900 5.333 . 0 0 "[ . 1 . 2]" 1 416 2 10 ALA H 2 10 ALA MB . . 3.550 2.150 2.000 2.196 . 0 0 "[ . 1 . 2]" 1 417 2 10 ALA H 2 11 VAL H . . 2.930 2.446 2.404 2.487 . 0 0 "[ . 1 . 2]" 1 418 2 10 ALA H 2 11 VAL HB . . 4.320 4.421 4.406 4.437 0.117 20 0 "[ . 1 . 2]" 1 419 2 10 ALA H 2 11 VAL MG2 . . 5.810 4.186 4.066 4.345 . 0 0 "[ . 1 . 2]" 1 420 2 10 ALA HA 2 11 VAL H . . 3.580 3.598 3.566 3.620 0.040 12 0 "[ . 1 . 2]" 1 421 2 10 ALA HA 2 13 ALA H . . 4.170 3.585 3.301 3.905 . 0 0 "[ . 1 . 2]" 1 422 2 10 ALA MB 2 11 VAL H . . 3.950 2.634 2.485 2.820 . 0 0 "[ . 1 . 2]" 1 423 2 11 VAL H 2 11 VAL HB . . 2.710 2.221 2.174 2.257 . 0 0 "[ . 1 . 2]" 1 424 2 11 VAL H 2 11 VAL MG1 . . 4.480 3.647 3.610 3.668 . 0 0 "[ . 1 . 2]" 1 425 2 11 VAL H 2 11 VAL MG2 . . 4.020 2.459 2.340 2.605 . 0 0 "[ . 1 . 2]" 1 426 2 11 VAL H 2 12 ALA H . . 2.930 2.452 2.325 2.576 . 0 0 "[ . 1 . 2]" 1 427 2 11 VAL H 2 14 MET ME . . 6.530 5.342 4.894 5.521 . 0 0 "[ . 1 . 2]" 1 428 2 11 VAL HA 2 13 ALA H . . 4.170 3.438 3.306 3.670 . 0 0 "[ . 1 . 2]" 1 429 2 11 VAL HA 2 14 MET H . . 3.550 3.432 3.104 3.615 0.065 4 0 "[ . 1 . 2]" 1 430 2 11 VAL HB 2 12 ALA H . . 3.360 3.172 2.999 3.305 . 0 0 "[ . 1 . 2]" 1 431 2 11 VAL MG1 2 12 ALA H . . 4.880 3.654 3.578 3.753 . 0 0 "[ . 1 . 2]" 1 432 2 11 VAL MG1 2 13 ALA H . . 6.530 4.485 4.345 4.670 . 0 0 "[ . 1 . 2]" 1 433 2 11 VAL MG2 2 12 ALA H . . 6.190 4.181 4.100 4.260 . 0 0 "[ . 1 . 2]" 1 434 2 12 ALA H 2 12 ALA MB . . 3.430 2.163 2.014 2.265 . 0 0 "[ . 1 . 2]" 1 435 2 12 ALA H 2 13 ALA H . . 3.170 2.470 2.281 2.659 . 0 0 "[ . 1 . 2]" 1 436 2 12 ALA HA 2 13 ALA H . . 3.640 3.263 3.141 3.398 . 0 0 "[ . 1 . 2]" 1 437 2 12 ALA HA 2 14 MET H . . 4.350 3.971 3.846 4.238 . 0 0 "[ . 1 . 2]" 1 438 2 13 ALA H 2 13 ALA MB . . 3.490 2.272 2.138 2.372 . 0 0 "[ . 1 . 2]" 1 439 2 13 ALA H 2 14 MET H . . 2.800 2.033 1.915 2.115 . 0 0 "[ . 1 . 2]" 1 440 2 13 ALA H 2 14 MET HB2 . . 4.510 4.230 4.083 4.372 . 0 0 "[ . 1 . 2]" 1 441 2 13 ALA HA 2 14 MET H . . 3.520 3.524 3.501 3.539 0.019 9 0 "[ . 1 . 2]" 1 442 2 14 MET H 2 14 MET HB2 . . 2.710 2.431 2.370 2.484 . 0 0 "[ . 1 . 2]" 1 443 2 14 MET H 2 14 MET HB3 . . 3.580 3.594 3.549 3.609 0.029 9 0 "[ . 1 . 2]" 1 444 2 14 MET H 2 14 MET HG2 . . 4.660 3.779 2.943 4.208 . 0 0 "[ . 1 . 2]" 1 445 2 14 MET H 2 14 MET HG3 . . 3.610 2.713 2.373 3.143 . 0 0 "[ . 1 . 2]" 1 446 2 14 MET H 2 14 MET ME . . 6.530 4.354 3.882 4.716 . 0 0 "[ . 1 . 2]" 1 447 2 14 MET H 2 15 SER H . . 4.850 4.552 4.517 4.589 . 0 0 "[ . 1 . 2]" 1 448 2 14 MET H 2 19 VAL MG2 . . 6.190 3.830 3.520 4.123 . 0 0 "[ . 1 . 2]" 1 449 2 14 MET HA 2 15 SER H . . 2.550 2.571 2.546 2.623 0.073 4 0 "[ . 1 . 2]" 1 450 2 14 MET HB2 2 15 SER H . . 3.450 3.492 3.442 3.545 0.095 2 0 "[ . 1 . 2]" 1 451 2 14 MET HB3 2 15 SER H . . 2.990 2.330 2.209 2.390 . 0 0 "[ . 1 . 2]" 1 452 2 14 MET HG2 2 15 SER H . . 4.320 4.223 4.033 4.382 0.062 16 0 "[ . 1 . 2]" 1 453 2 15 SER H 2 15 SER HB2 . . 3.330 3.420 3.417 3.423 0.093 16 0 "[ . 1 . 2]" 1 454 2 15 SER H 2 15 SER HB3 . . 3.110 3.110 3.069 3.149 0.039 19 0 "[ . 1 . 2]" 1 455 2 15 SER H 2 16 VAL H . . 4.880 4.627 4.611 4.640 . 0 0 "[ . 1 . 2]" 1 456 2 15 SER H 2 18 ASP HB2 . . 3.830 3.060 2.679 3.417 . 0 0 "[ . 1 . 2]" 1 457 2 15 SER H 2 18 ASP HB3 . . 3.170 2.791 2.480 3.243 0.073 19 0 "[ . 1 . 2]" 1 458 2 15 SER H 2 19 VAL MG2 . . 6.530 4.092 3.832 4.305 . 0 0 "[ . 1 . 2]" 1 459 2 15 SER HA 2 16 VAL H . . 2.550 2.485 2.458 2.539 . 0 0 "[ . 1 . 2]" 1 460 2 15 SER HB2 2 16 VAL H . . 3.110 2.609 2.476 2.678 . 0 0 "[ . 1 . 2]" 1 461 2 15 SER HB3 2 16 VAL H . . 3.420 3.417 3.350 3.450 0.030 7 0 "[ . 1 . 2]" 1 462 2 15 SER HB3 2 17 MET H . . 4.260 4.288 4.232 4.334 0.074 20 0 "[ . 1 . 2]" 1 463 2 16 VAL H 2 16 VAL HB . . 2.710 2.392 2.329 2.500 . 0 0 "[ . 1 . 2]" 1 464 2 16 VAL H 2 16 VAL MG1 . . 4.790 3.695 3.685 3.701 . 0 0 "[ . 1 . 2]" 1 465 2 16 VAL H 2 16 VAL MG2 . . 4.200 2.082 2.015 2.111 . 0 0 "[ . 1 . 2]" 1 466 2 16 VAL H 2 17 MET H . . 3.270 2.748 2.674 2.813 . 0 0 "[ . 1 . 2]" 1 467 2 16 VAL HA 2 19 VAL H . . 3.450 3.361 3.230 3.485 0.035 2 0 "[ . 1 . 2]" 1 468 2 16 VAL HB 2 17 MET H . . 2.930 2.620 2.585 2.657 . 0 0 "[ . 1 . 2]" 1 469 2 16 VAL MG1 2 17 MET H . . 4.980 3.409 3.270 3.607 . 0 0 "[ . 1 . 2]" 1 470 2 16 VAL MG2 2 17 MET H . . 6.530 3.896 3.800 3.965 . 0 0 "[ . 1 . 2]" 1 471 2 16 VAL MG2 2 18 ASP H . . 6.530 5.476 5.415 5.499 . 0 0 "[ . 1 . 2]" 1 472 2 17 MET H 2 17 MET HA . . 2.830 2.744 2.719 2.764 . 0 0 "[ . 1 . 2]" 1 473 2 17 MET H 2 17 MET HB2 . . 2.710 2.130 2.106 2.147 . 0 0 "[ . 1 . 2]" 1 474 2 17 MET H 2 17 MET HG2 . . 5.500 3.465 2.705 4.109 . 0 0 "[ . 1 . 2]" 1 475 2 17 MET H 2 17 MET HG3 . . 3.700 3.217 2.681 3.735 0.035 6 0 "[ . 1 . 2]" 1 476 2 17 MET H 2 18 ASP H . . 2.930 2.803 2.754 2.864 . 0 0 "[ . 1 . 2]" 1 477 2 17 MET HA 2 20 VAL H . . 3.830 3.146 3.064 3.279 . 0 0 "[ . 1 . 2]" 1 478 2 17 MET HB3 2 18 ASP H . . 3.110 3.198 3.176 3.207 0.097 7 0 "[ . 1 . 2]" 1 479 2 18 ASP H 2 18 ASP HB2 . . 3.240 2.351 2.144 2.575 . 0 0 "[ . 1 . 2]" 1 480 2 18 ASP H 2 18 ASP HB3 . . 2.930 2.571 2.340 2.827 . 0 0 "[ . 1 . 2]" 1 481 2 18 ASP H 2 19 VAL H . . 3.270 2.628 2.538 2.693 . 0 0 "[ . 1 . 2]" 1 482 2 18 ASP H 2 19 VAL MG2 . . 6.220 4.082 3.870 4.230 . 0 0 "[ . 1 . 2]" 1 483 2 18 ASP HA 2 21 GLU H . . 4.040 3.569 3.408 3.736 . 0 0 "[ . 1 . 2]" 1 484 2 18 ASP HB2 2 19 VAL H . . 4.290 3.944 3.703 4.109 . 0 0 "[ . 1 . 2]" 1 485 2 18 ASP HB3 2 19 VAL H . . 3.480 2.870 2.755 3.015 . 0 0 "[ . 1 . 2]" 1 486 2 19 VAL H 2 19 VAL HB . . 2.680 2.273 2.199 2.355 . 0 0 "[ . 1 . 2]" 1 487 2 19 VAL H 2 19 VAL MG2 . . 4.170 2.410 2.235 2.520 . 0 0 "[ . 1 . 2]" 1 488 2 19 VAL H 2 20 VAL H . . 3.300 2.361 2.274 2.429 . 0 0 "[ . 1 . 2]" 1 489 2 19 VAL H 2 20 VAL MG1 . . 6.530 5.537 5.479 5.577 . 0 0 "[ . 1 . 2]" 1 490 2 19 VAL H 2 20 VAL MG2 . . 6.340 4.018 3.769 4.186 . 0 0 "[ . 1 . 2]" 1 491 2 19 VAL HA 2 22 LEU H . . 3.580 3.268 3.193 3.436 . 0 0 "[ . 1 . 2]" 1 492 2 19 VAL HA 2 23 ILE H . . 3.980 3.782 3.642 4.047 0.067 19 0 "[ . 1 . 2]" 1 493 2 19 VAL HB 2 20 VAL H . . 2.990 2.932 2.705 3.022 0.032 16 0 "[ . 1 . 2]" 1 494 2 19 VAL MG2 2 20 VAL H . . 5.630 4.053 3.982 4.142 . 0 0 "[ . 1 . 2]" 1 495 2 20 VAL H 2 20 VAL HB . . 2.740 2.226 2.171 2.313 . 0 0 "[ . 1 . 2]" 1 496 2 20 VAL H 2 20 VAL MG1 . . 4.570 3.649 3.621 3.687 . 0 0 "[ . 1 . 2]" 1 497 2 20 VAL H 2 20 VAL MG2 . . 3.990 2.407 2.247 2.473 . 0 0 "[ . 1 . 2]" 1 498 2 20 VAL H 2 21 GLU H . . 3.140 2.642 2.513 2.785 . 0 0 "[ . 1 . 2]" 1 499 2 20 VAL H 2 23 ILE HB . . 5.250 5.189 4.892 5.303 0.053 11 0 "[ . 1 . 2]" 1 500 2 20 VAL HA 2 23 ILE H . . 3.920 3.774 3.547 3.906 . 0 0 "[ . 1 . 2]" 1 501 2 20 VAL HB 2 21 GLU H . . 2.900 2.713 2.546 2.915 0.015 19 0 "[ . 1 . 2]" 1 502 2 20 VAL MG1 2 21 GLU H . . 5.320 3.188 2.972 3.639 . 0 0 "[ . 1 . 2]" 1 503 2 20 VAL MG2 2 21 GLU H . . 5.470 4.041 3.947 4.133 . 0 0 "[ . 1 . 2]" 1 504 2 21 GLU H 2 21 GLU HB2 . . 2.900 2.249 2.144 2.323 . 0 0 "[ . 1 . 2]" 1 505 2 21 GLU H 2 21 GLU HB3 . . 3.420 3.499 3.443 3.525 0.105 8 0 "[ . 1 . 2]" 1 506 2 21 GLU H 2 22 LEU H . . 2.860 2.714 2.603 2.817 . 0 0 "[ . 1 . 2]" 1 507 2 21 GLU H 2 22 LEU QD . . 7.940 5.524 5.376 5.625 . 0 0 "[ . 1 . 2]" 1 508 2 21 GLU HA 2 22 LEU H . . 3.580 3.620 3.606 3.633 0.053 16 0 "[ . 1 . 2]" 1 509 2 21 GLU HA 2 24 SER H . . 3.670 3.525 3.352 3.682 0.012 8 0 "[ . 1 . 2]" 1 510 2 21 GLU HB2 2 22 LEU H . . 3.300 2.690 2.547 2.818 . 0 0 "[ . 1 . 2]" 1 511 2 21 GLU HB3 2 22 LEU H . . 3.580 3.384 3.165 3.526 . 0 0 "[ . 1 . 2]" 1 512 2 22 LEU H 2 22 LEU HA . . 2.830 2.760 2.749 2.770 . 0 0 "[ . 1 . 2]" 1 513 2 22 LEU H 2 22 LEU HB2 . . 2.930 2.340 2.183 2.425 . 0 0 "[ . 1 . 2]" 1 514 2 22 LEU H 2 22 LEU HB3 . . 2.960 2.531 2.442 2.715 . 0 0 "[ . 1 . 2]" 1 515 2 22 LEU H 2 22 LEU HG . . 5.130 4.418 4.349 4.520 . 0 0 "[ . 1 . 2]" 1 516 2 22 LEU H 2 22 LEU MD1 . . 5.780 4.016 3.720 4.162 . 0 0 "[ . 1 . 2]" 1 517 2 22 LEU H 2 22 LEU MD2 . . 5.780 4.166 3.769 4.244 . 0 0 "[ . 1 . 2]" 1 518 2 22 LEU H 2 23 ILE H . . 3.080 2.976 2.910 3.032 . 0 0 "[ . 1 . 2]" 1 519 2 22 LEU HA 2 25 ALA H . . 4.070 3.383 3.260 3.543 . 0 0 "[ . 1 . 2]" 1 520 2 22 LEU HB2 2 23 ILE H . . 3.610 3.689 3.560 3.722 0.112 9 0 "[ . 1 . 2]" 1 521 2 22 LEU HG 2 23 ILE H . . 4.260 3.901 3.414 4.355 0.095 8 0 "[ . 1 . 2]" 1 522 2 22 LEU QD 2 23 ILE H . . 7.260 3.203 2.483 3.855 . 0 0 "[ . 1 . 2]" 1 523 2 22 LEU QD 2 25 ALA H . . 8.040 4.630 3.813 5.060 . 0 0 "[ . 1 . 2]" 1 524 2 23 ILE H 2 23 ILE HB . . 2.490 2.326 2.262 2.405 . 0 0 "[ . 1 . 2]" 1 525 2 23 ILE H 2 23 ILE MG . . 4.730 3.685 3.662 3.703 . 0 0 "[ . 1 . 2]" 1 526 2 23 ILE H 2 23 ILE HG12 . . 3.730 2.815 2.076 3.674 . 0 0 "[ . 1 . 2]" 1 527 2 23 ILE H 2 23 ILE MD . . 5.230 3.351 2.985 3.677 . 0 0 "[ . 1 . 2]" 1 528 2 23 ILE H 2 24 SER H . . 3.080 2.852 2.702 2.969 . 0 0 "[ . 1 . 2]" 1 529 2 23 ILE HA 2 26 MET H . . 3.920 3.732 3.553 3.905 . 0 0 "[ . 1 . 2]" 1 530 2 23 ILE HB 2 24 SER H . . 2.930 2.771 2.588 2.972 0.042 17 0 "[ . 1 . 2]" 1 531 2 23 ILE MG 2 24 SER H . . 4.920 3.265 3.014 3.523 . 0 0 "[ . 1 . 2]" 1 532 2 23 ILE MG 2 27 GLU H . . 6.500 3.924 3.756 4.201 . 0 0 "[ . 1 . 2]" 1 533 2 23 ILE HG13 2 24 SER H . . 5.310 4.851 4.534 5.241 . 0 0 "[ . 1 . 2]" 1 534 2 24 SER H 2 24 SER HB2 . . 3.450 2.178 2.102 2.221 . 0 0 "[ . 1 . 2]" 1 535 2 24 SER H 2 24 SER HB3 . . 3.450 3.465 3.407 3.491 0.041 4 0 "[ . 1 . 2]" 1 536 2 24 SER H 2 24 SER QB . . 3.030 2.156 2.083 2.198 . 0 0 "[ . 1 . 2]" 1 537 2 24 SER H 2 25 ALA H . . 2.960 2.676 2.556 2.764 . 0 0 "[ . 1 . 2]" 1 538 2 24 SER HA 2 25 ALA H . . 3.550 3.592 3.578 3.607 0.057 4 0 "[ . 1 . 2]" 1 539 2 24 SER HA 2 27 GLU H . . 3.760 3.539 3.395 3.644 . 0 0 "[ . 1 . 2]" 1 540 2 24 SER HB2 2 25 ALA H . . 3.360 2.900 2.766 3.011 . 0 0 "[ . 1 . 2]" 1 541 2 24 SER HB3 2 25 ALA H . . 3.360 3.450 3.387 3.467 0.107 17 0 "[ . 1 . 2]" 1 542 2 24 SER QB 2 25 ALA H . . 3.070 2.756 2.659 2.834 . 0 0 "[ . 1 . 2]" 1 543 2 25 ALA H 2 25 ALA HA . . 2.770 2.783 2.771 2.795 0.025 8 0 "[ . 1 . 2]" 1 544 2 25 ALA H 2 25 ALA MB . . 3.640 2.049 1.932 2.161 . 0 0 "[ . 1 . 2]" 1 545 2 25 ALA H 2 26 MET H . . 3.020 2.908 2.813 2.997 . 0 0 "[ . 1 . 2]" 1 546 2 25 ALA HA 2 28 GLU H . . 3.610 3.641 3.577 3.684 0.074 14 0 "[ . 1 . 2]" 1 547 2 25 ALA MB 2 26 MET H . . 3.950 2.236 2.025 2.477 . 0 0 "[ . 1 . 2]" 1 548 2 25 ALA MB 2 28 GLU H . . 6.530 4.648 4.589 4.727 . 0 0 "[ . 1 . 2]" 1 549 2 26 MET H 2 26 MET HB2 . . 3.240 2.381 2.331 2.409 . 0 0 "[ . 1 . 2]" 1 550 2 26 MET H 2 26 MET HG2 . . 3.520 3.399 3.247 3.484 . 0 0 "[ . 1 . 2]" 1 551 2 26 MET H 2 26 MET HG3 . . 3.170 2.159 2.100 2.250 . 0 0 "[ . 1 . 2]" 1 552 2 26 MET H 2 26 MET ME . . 6.530 4.091 3.921 4.555 . 0 0 "[ . 1 . 2]" 1 553 2 26 MET H 2 27 GLU H . . 2.860 2.859 2.830 2.888 0.028 20 0 "[ . 1 . 2]" 1 554 2 26 MET HA 2 29 LYS H . . 3.550 3.304 3.201 3.438 . 0 0 "[ . 1 . 2]" 1 555 2 26 MET HA 2 30 PHE H . . 3.730 3.106 3.044 3.147 . 0 0 "[ . 1 . 2]" 1 556 2 26 MET HA 2 30 PHE QD . . 7.620 2.358 2.234 2.593 . 0 0 "[ . 1 . 2]" 1 557 2 26 MET HA 2 30 PHE QE . . 7.620 3.377 3.070 3.919 . 0 0 "[ . 1 . 2]" 1 558 2 26 MET HB2 2 27 GLU H . . 3.480 2.633 2.535 2.736 . 0 0 "[ . 1 . 2]" 1 559 2 26 MET HG2 2 30 PHE H . . 4.850 4.962 4.953 4.968 0.118 19 0 "[ . 1 . 2]" 1 560 2 26 MET HG2 2 30 PHE QD . . 7.620 3.054 2.981 3.107 . 0 0 "[ . 1 . 2]" 1 561 2 26 MET HG2 2 30 PHE QE . . 7.620 2.238 2.069 2.733 . 0 0 "[ . 1 . 2]" 1 562 2 26 MET HG3 2 27 GLU H . . 4.350 4.463 4.455 4.471 0.121 5 0 "[ . 1 . 2]" 1 563 2 26 MET ME 2 30 PHE QD . . 8.650 4.775 3.167 5.164 . 0 0 "[ . 1 . 2]" 1 564 2 26 MET ME 2 30 PHE QE . . 8.650 3.616 2.619 4.012 . 0 0 "[ . 1 . 2]" 1 565 2 26 MET ME 2 30 PHE HZ . . 6.530 4.888 3.788 5.302 . 0 0 "[ . 1 . 2]" 1 566 2 27 GLU H 2 27 GLU HB2 . . 3.020 2.187 2.145 2.243 . 0 0 "[ . 1 . 2]" 1 567 2 27 GLU H 2 27 GLU HB3 . . 3.420 3.471 3.445 3.501 0.081 11 0 "[ . 1 . 2]" 1 568 2 27 GLU H 2 27 GLU HG2 . . 5.500 3.514 2.629 4.166 . 0 0 "[ . 1 . 2]" 1 569 2 27 GLU H 2 27 GLU HG3 . . 5.500 3.008 2.652 3.810 . 0 0 "[ . 1 . 2]" 1 570 2 27 GLU H 2 27 GLU QG . . 4.760 2.724 2.566 3.425 . 0 0 "[ . 1 . 2]" 1 571 2 27 GLU H 2 28 GLU H . . 3.240 2.875 2.827 2.933 . 0 0 "[ . 1 . 2]" 1 572 2 27 GLU HA 2 30 PHE H . . 4.510 4.508 4.411 4.582 0.072 19 0 "[ . 1 . 2]" 1 573 2 27 GLU HA 2 30 PHE QD . . 7.620 4.852 4.757 5.168 . 0 0 "[ . 1 . 2]" 1 574 2 27 GLU HB2 2 28 GLU H . . 3.390 2.857 2.774 2.931 . 0 0 "[ . 1 . 2]" 1 575 2 27 GLU HB3 2 28 GLU H . . 3.240 3.287 3.211 3.332 0.092 8 0 "[ . 1 . 2]" 1 576 2 27 GLU QG 2 28 GLU H . . 6.380 4.410 4.363 4.566 . 0 0 "[ . 1 . 2]" 1 577 2 28 GLU H 2 28 GLU HA . . 2.900 2.845 2.830 2.856 . 0 0 "[ . 1 . 2]" 1 578 2 28 GLU H 2 28 GLU HB2 . . 2.710 2.424 2.336 2.689 . 0 0 "[ . 1 . 2]" 1 579 2 28 GLU H 2 28 GLU HB3 . . 2.800 2.631 2.372 2.732 . 0 0 "[ . 1 . 2]" 1 580 2 28 GLU H 2 28 GLU HG2 . . 4.450 4.394 4.318 4.456 0.006 20 0 "[ . 1 . 2]" 1 581 2 28 GLU H 2 28 GLU HG3 . . 4.450 4.429 4.372 4.521 0.071 16 0 "[ . 1 . 2]" 1 582 2 28 GLU H 2 28 GLU QG . . 4.240 3.929 3.902 3.945 . 0 0 "[ . 1 . 2]" 1 583 2 28 GLU H 2 29 LYS H . . 2.960 2.480 2.407 2.562 . 0 0 "[ . 1 . 2]" 1 584 2 28 GLU HA 2 29 LYS H . . 3.640 3.621 3.598 3.629 . 0 0 "[ . 1 . 2]" 1 585 2 28 GLU HA 2 31 GLY H . . 3.860 3.381 3.296 3.478 . 0 0 "[ . 1 . 2]" 1 586 2 28 GLU HB3 2 29 LYS H . . 2.860 2.546 2.465 2.715 . 0 0 "[ . 1 . 2]" 1 587 2 28 GLU QG 2 29 LYS H . . 6.380 4.048 3.483 4.345 . 0 0 "[ . 1 . 2]" 1 588 2 29 LYS H 2 29 LYS HA . . 2.930 2.749 2.726 2.783 . 0 0 "[ . 1 . 2]" 1 589 2 29 LYS H 2 29 LYS HB2 . . 2.930 2.507 2.487 2.542 . 0 0 "[ . 1 . 2]" 1 590 2 29 LYS H 2 29 LYS HB3 . . 2.830 2.414 2.380 2.439 . 0 0 "[ . 1 . 2]" 1 591 2 29 LYS H 2 29 LYS HG2 . . 5.500 4.525 4.359 4.570 . 0 0 "[ . 1 . 2]" 1 592 2 29 LYS H 2 29 LYS HG3 . . 5.500 4.362 4.333 4.561 . 0 0 "[ . 1 . 2]" 1 593 2 29 LYS H 2 30 PHE H . . 3.210 3.040 2.949 3.105 . 0 0 "[ . 1 . 2]" 1 594 2 29 LYS HA 2 30 PHE H . . 3.580 3.639 3.637 3.640 0.060 20 0 "[ . 1 . 2]" 1 595 2 29 LYS HB2 2 30 PHE H . . 3.830 3.773 3.737 3.799 . 0 0 "[ . 1 . 2]" 1 596 2 29 LYS HB2 2 30 PHE QD . . 7.620 4.612 4.377 4.986 . 0 0 "[ . 1 . 2]" 1 597 2 29 LYS HB2 2 30 PHE QE . . 7.620 5.278 5.060 5.667 . 0 0 "[ . 1 . 2]" 1 598 2 29 LYS HB3 2 30 PHE H . . 3.610 2.299 2.244 2.341 . 0 0 "[ . 1 . 2]" 1 599 2 29 LYS HB3 2 30 PHE QD . . 7.620 2.914 2.657 3.320 . 0 0 "[ . 1 . 2]" 1 600 2 29 LYS HB3 2 30 PHE QE . . 7.620 3.968 3.788 4.307 . 0 0 "[ . 1 . 2]" 1 601 2 29 LYS QG 2 30 PHE QD . . 8.500 3.480 3.247 4.522 . 0 0 "[ . 1 . 2]" 1 602 2 29 LYS QG 2 30 PHE QE . . 8.500 3.577 3.344 4.726 . 0 0 "[ . 1 . 2]" 1 603 2 29 LYS HE2 2 30 PHE QE . . 7.620 5.686 3.824 6.841 . 0 0 "[ . 1 . 2]" 1 604 2 30 PHE H 2 30 PHE HB2 . . 3.050 2.219 2.127 2.298 . 0 0 "[ . 1 . 2]" 1 605 2 30 PHE H 2 30 PHE HB3 . . 3.450 3.449 3.420 3.468 0.018 19 0 "[ . 1 . 2]" 1 606 2 30 PHE H 2 31 GLY H . . 2.860 2.597 2.549 2.634 . 0 0 "[ . 1 . 2]" 1 607 2 30 PHE HA 2 31 GLY H . . 3.360 3.372 3.323 3.440 0.080 18 0 "[ . 1 . 2]" 1 608 2 30 PHE HB2 2 31 GLY H . . 3.860 3.384 3.218 3.493 . 0 0 "[ . 1 . 2]" 1 609 2 30 PHE HB3 2 31 GLY H . . 4.790 4.158 4.002 4.274 . 0 0 "[ . 1 . 2]" 1 610 2 30 PHE QD 2 32 VAL HB . . 7.620 4.914 4.191 5.221 . 0 0 "[ . 1 . 2]" 1 611 2 30 PHE QE 2 32 VAL HB . . 7.620 6.863 6.313 7.094 . 0 0 "[ . 1 . 2]" 1 612 2 31 GLY H 2 32 VAL H . . 3.050 3.013 2.937 3.059 0.009 3 0 "[ . 1 . 2]" 1 613 2 31 GLY H 2 32 VAL QG . . 7.620 4.122 3.817 4.487 . 0 0 "[ . 1 . 2]" 1 614 2 32 VAL H 2 32 VAL HB . . 3.270 2.729 2.525 2.987 . 0 0 "[ . 1 . 2]" 1 615 2 32 VAL H 2 33 SER H . . 3.330 3.302 3.147 3.397 0.067 5 0 "[ . 1 . 2]" 1 616 2 32 VAL HA 2 33 SER H . . 2.830 2.577 2.416 2.723 . 0 0 "[ . 1 . 2]" 1 617 2 32 VAL QG 2 33 SER H . . 6.820 3.596 3.519 3.665 . 0 0 "[ . 1 . 2]" 1 618 2 33 SER H 2 33 SER HA . . 2.900 2.895 2.855 2.917 0.017 14 0 "[ . 1 . 2]" 1 619 2 33 SER H 2 33 SER QB . . 3.830 2.671 2.264 3.269 . 0 0 "[ . 1 . 2]" 1 620 2 33 SER H 2 34 ALA H . . 4.690 3.957 3.077 4.507 . 0 0 "[ . 1 . 2]" 1 621 2 33 SER HA 2 34 ALA H . . 2.650 2.371 2.220 2.556 . 0 0 "[ . 1 . 2]" 1 622 2 33 SER QB 2 34 ALA H . . 4.550 3.695 2.492 4.120 . 0 0 "[ . 1 . 2]" 1 623 2 34 ALA H 2 35 ALA H . . 3.360 3.187 2.511 3.370 0.010 2 0 "[ . 1 . 2]" 1 624 2 34 ALA HA 2 35 ALA H . . 2.830 2.402 2.255 2.600 . 0 0 "[ . 1 . 2]" 1 625 2 35 ALA H 2 35 ALA HA . . 2.860 2.644 2.211 2.876 0.016 11 0 "[ . 1 . 2]" 1 626 2 35 ALA H 2 36 ALA H . . 3.890 3.341 2.819 3.846 . 0 0 "[ . 1 . 2]" 1 627 2 35 ALA HA 2 36 ALA H . . 2.740 2.320 2.194 2.464 . 0 0 "[ . 1 . 2]" 1 628 2 35 ALA MB 2 36 ALA H . . 4.420 3.652 3.451 3.769 . 0 0 "[ . 1 . 2]" 1 629 2 36 ALA H 2 36 ALA HA . . 2.650 2.498 2.211 2.791 0.141 19 0 "[ . 1 . 2]" 1 630 2 36 ALA HA 2 37 ALA H . . 2.620 2.342 2.188 2.616 . 0 0 "[ . 1 . 2]" 1 631 1 7 ILE H 1 7 ILE MG . . 4.700 3.697 3.635 3.729 . 0 0 "[ . 1 . 2]" 1 632 1 7 ILE H 1 7 ILE QG . . 4.390 2.350 2.167 2.795 . 0 0 "[ . 1 . 2]" 1 633 1 7 ILE H 1 7 ILE MD . . 4.450 3.428 2.982 3.816 . 0 0 "[ . 1 . 2]" 1 634 1 7 ILE MG 1 8 ILE H . . 5.720 3.631 3.432 3.797 . 0 0 "[ . 1 . 2]" 1 635 1 7 ILE MG 1 10 ALA H . . 6.000 4.123 4.023 4.299 . 0 0 "[ . 1 . 2]" 1 636 1 7 ILE MD 1 8 ILE H . . 6.530 4.715 4.489 4.915 . 0 0 "[ . 1 . 2]" 1 637 1 7 ILE MD 1 10 ALA H . . 5.540 5.334 4.491 6.343 0.803 15 8 "[ ***- ** + *2]" 1 638 1 7 ILE MD 1 11 VAL H . . 6.530 6.070 5.390 6.895 0.365 19 0 "[ . 1 . 2]" 1 639 1 7 ILE HA 1 10 ALA H . . 4.450 3.188 3.083 3.254 . 0 0 "[ . 1 . 2]" 1 640 1 7 ILE HA 1 11 VAL H . . 4.760 4.514 4.324 4.659 . 0 0 "[ . 1 . 2]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 88 _Distance_constraint_stats_list.Viol_count 239 _Distance_constraint_stats_list.Viol_total 247.471 _Distance_constraint_stats_list.Viol_max 0.099 _Distance_constraint_stats_list.Viol_rms 0.0199 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0070 _Distance_constraint_stats_list.Viol_average_violations_only 0.0518 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details . loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 3 THR 1.468 0.075 13 0 "[ . 1 . 2]" 1 4 LYS 1.087 0.099 19 0 "[ . 1 . 2]" 1 5 ASP 0.590 0.079 2 0 "[ . 1 . 2]" 1 6 GLN 1.468 0.075 13 0 "[ . 1 . 2]" 1 7 ILE 0.391 0.071 20 0 "[ . 1 . 2]" 1 8 ILE 2.365 0.099 19 0 "[ . 1 . 2]" 1 9 GLU 0.590 0.079 2 0 "[ . 1 . 2]" 1 10 ALA 0.008 0.008 15 0 "[ . 1 . 2]" 1 11 VAL 0.382 0.071 20 0 "[ . 1 . 2]" 1 12 ALA 1.278 0.095 19 0 "[ . 1 . 2]" 1 15 SER 0.447 0.092 3 0 "[ . 1 . 2]" 1 16 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 17 MET 0.047 0.047 17 0 "[ . 1 . 2]" 1 18 ASP 0.516 0.065 12 0 "[ . 1 . 2]" 1 19 VAL 0.447 0.092 3 0 "[ . 1 . 2]" 1 20 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 1 21 GLU 0.047 0.047 17 0 "[ . 1 . 2]" 1 22 LEU 0.516 0.065 12 0 "[ . 1 . 2]" 1 23 ILE 0.000 0.000 . 0 "[ . 1 . 2]" 1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 1 26 MET 0.000 0.000 . 0 "[ . 1 . 2]" 1 27 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 2 3 THR 1.672 0.082 13 0 "[ . 1 . 2]" 2 4 LYS 1.072 0.089 17 0 "[ . 1 . 2]" 2 5 ASP 1.090 0.089 5 0 "[ . 1 . 2]" 2 6 GLN 1.672 0.082 13 0 "[ . 1 . 2]" 2 7 ILE 0.326 0.073 15 0 "[ . 1 . 2]" 2 8 ILE 2.459 0.094 16 0 "[ . 1 . 2]" 2 9 GLU 1.090 0.089 5 0 "[ . 1 . 2]" 2 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 2 11 VAL 0.326 0.073 15 0 "[ . 1 . 2]" 2 12 ALA 1.387 0.094 16 0 "[ . 1 . 2]" 2 15 SER 0.250 0.084 7 0 "[ . 1 . 2]" 2 16 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 2 17 MET 0.000 0.000 . 0 "[ . 1 . 2]" 2 18 ASP 0.728 0.084 19 0 "[ . 1 . 2]" 2 19 VAL 0.250 0.084 7 0 "[ . 1 . 2]" 2 20 VAL 0.000 0.000 . 0 "[ . 1 . 2]" 2 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]" 2 22 LEU 0.754 0.084 19 0 "[ . 1 . 2]" 2 23 ILE 0.000 0.000 . 0 "[ . 1 . 2]" 2 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]" 2 26 MET 0.026 0.020 15 0 "[ . 1 . 2]" 2 27 GLU 0.000 0.000 . 0 "[ . 1 . 2]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 3 THR OG1 1 6 GLN N . 2.600 3.400 3.419 3.174 3.475 0.075 18 0 "[ . 1 . 2]" 2 2 1 3 THR OG1 1 6 GLN H . . 2.500 2.507 2.195 2.575 0.075 13 0 "[ . 1 . 2]" 2 3 1 4 LYS O 1 7 ILE N . 2.700 3.400 2.915 2.801 3.004 . 0 0 "[ . 1 . 2]" 2 4 1 4 LYS C 1 7 ILE H . 2.300 3.500 2.644 2.585 2.712 . 0 0 "[ . 1 . 2]" 2 5 1 4 LYS O 1 7 ILE H . . 2.400 2.092 1.969 2.212 . 0 0 "[ . 1 . 2]" 2 6 1 4 LYS O 1 8 ILE N . 2.600 3.300 3.169 3.094 3.222 . 0 0 "[ . 1 . 2]" 2 7 1 4 LYS C 1 8 ILE H . 2.600 3.500 3.376 3.291 3.438 . 0 0 "[ . 1 . 2]" 2 8 1 4 LYS O 1 8 ILE H . . 2.300 2.352 2.260 2.399 0.099 19 0 "[ . 1 . 2]" 2 9 1 5 ASP O 1 9 GLU N . 2.600 3.300 3.168 2.983 3.291 . 0 0 "[ . 1 . 2]" 2 10 1 5 ASP C 1 9 GLU H . 2.600 3.500 3.429 3.250 3.559 0.059 2 0 "[ . 1 . 2]" 2 11 1 5 ASP O 1 9 GLU H . . 2.300 2.246 2.044 2.379 0.079 2 0 "[ . 1 . 2]" 2 12 1 7 ILE O 1 10 ALA N . 2.700 3.400 2.929 2.748 3.167 . 0 0 "[ . 1 . 2]" 2 13 1 7 ILE C 1 10 ALA H . 2.300 3.500 2.486 2.421 2.592 . 0 0 "[ . 1 . 2]" 2 14 1 7 ILE O 1 10 ALA H . . 2.400 2.142 1.961 2.408 0.008 15 0 "[ . 1 . 2]" 2 15 1 7 ILE O 1 11 VAL N . 2.600 3.300 3.108 2.971 3.234 . 0 0 "[ . 1 . 2]" 2 16 1 7 ILE C 1 11 VAL H . 2.600 3.500 3.364 3.219 3.471 . 0 0 "[ . 1 . 2]" 2 17 1 7 ILE O 1 11 VAL H . . 2.300 2.270 2.076 2.371 0.071 20 0 "[ . 1 . 2]" 2 18 1 8 ILE O 1 12 ALA N . 2.700 3.300 3.166 2.989 3.252 . 0 0 "[ . 1 . 2]" 2 19 1 8 ILE C 1 12 ALA H . 2.300 3.500 3.379 3.270 3.433 . 0 0 "[ . 1 . 2]" 2 20 1 8 ILE O 1 12 ALA H . . 2.300 2.356 2.201 2.395 0.095 19 0 "[ . 1 . 2]" 2 21 1 15 SER O 1 19 VAL N . 2.600 3.300 3.046 2.867 3.210 . 0 0 "[ . 1 . 2]" 2 22 1 15 SER C 1 19 VAL H . 2.600 3.500 3.283 3.145 3.427 . 0 0 "[ . 1 . 2]" 2 23 1 15 SER O 1 19 VAL H . . 2.300 2.249 2.084 2.392 0.092 3 0 "[ . 1 . 2]" 2 24 1 16 VAL O 1 20 VAL N . 2.600 3.300 2.785 2.706 2.840 . 0 0 "[ . 1 . 2]" 2 25 1 16 VAL C 1 20 VAL H . 2.600 3.500 3.037 2.972 3.141 . 0 0 "[ . 1 . 2]" 2 26 1 16 VAL O 1 20 VAL H . . 2.300 1.948 1.835 2.067 . 0 0 "[ . 1 . 2]" 2 27 1 17 MET O 1 21 GLU N . 2.600 3.300 3.005 2.882 3.290 . 0 0 "[ . 1 . 2]" 2 28 1 17 MET C 1 21 GLU H . 2.600 3.500 3.226 3.105 3.488 . 0 0 "[ . 1 . 2]" 2 29 1 17 MET O 1 21 GLU H . . 2.300 2.061 1.920 2.347 0.047 17 0 "[ . 1 . 2]" 2 30 1 18 ASP O 1 22 LEU N . 2.600 3.300 3.238 3.038 3.333 0.033 17 0 "[ . 1 . 2]" 2 31 1 18 ASP C 1 22 LEU H . 2.600 3.500 3.241 3.040 3.351 . 0 0 "[ . 1 . 2]" 2 32 1 18 ASP O 1 22 LEU H . . 2.300 2.282 2.079 2.365 0.065 12 0 "[ . 1 . 2]" 2 33 1 19 VAL O 1 23 ILE N . 2.600 3.300 2.898 2.784 3.064 . 0 0 "[ . 1 . 2]" 2 34 1 19 VAL C 1 23 ILE H . 2.600 3.500 3.074 2.955 3.203 . 0 0 "[ . 1 . 2]" 2 35 1 19 VAL O 1 23 ILE H . . 2.300 1.916 1.806 2.074 . 0 0 "[ . 1 . 2]" 2 36 1 21 GLU O 1 25 ALA N . 2.600 3.300 2.749 2.693 2.832 . 0 0 "[ . 1 . 2]" 2 37 1 21 GLU C 1 25 ALA H . 2.600 3.500 2.977 2.912 3.054 . 0 0 "[ . 1 . 2]" 2 38 1 21 GLU O 1 25 ALA H . . 2.300 1.881 1.832 1.952 . 0 0 "[ . 1 . 2]" 2 39 1 22 LEU O 1 26 MET N . 2.600 3.300 3.055 2.884 3.165 . 0 0 "[ . 1 . 2]" 2 40 1 22 LEU C 1 26 MET H . 2.600 3.500 3.333 3.138 3.439 . 0 0 "[ . 1 . 2]" 2 41 1 22 LEU O 1 26 MET H . . 2.300 2.135 1.935 2.248 . 0 0 "[ . 1 . 2]" 2 42 1 23 ILE O 1 27 GLU N . 2.600 3.300 2.935 2.821 3.087 . 0 0 "[ . 1 . 2]" 2 43 1 23 ILE C 1 27 GLU H . 2.600 3.500 3.092 2.980 3.193 . 0 0 "[ . 1 . 2]" 2 44 1 23 ILE O 1 27 GLU H . . 2.300 1.986 1.875 2.140 . 0 0 "[ . 1 . 2]" 2 45 2 3 THR OG1 2 6 GLN N . 2.600 3.400 3.422 3.192 3.482 0.082 13 0 "[ . 1 . 2]" 2 46 2 3 THR OG1 2 6 GLN H . . 2.500 2.506 2.232 2.563 0.063 18 0 "[ . 1 . 2]" 2 47 2 4 LYS O 2 7 ILE N . 2.700 3.400 2.900 2.821 3.038 . 0 0 "[ . 1 . 2]" 2 48 2 4 LYS C 2 7 ILE H . 2.300 3.500 2.633 2.572 2.703 . 0 0 "[ . 1 . 2]" 2 49 2 4 LYS O 2 7 ILE H . . 2.400 2.075 1.970 2.211 . 0 0 "[ . 1 . 2]" 2 50 2 4 LYS O 2 8 ILE N . 2.600 3.300 3.152 3.052 3.199 . 0 0 "[ . 1 . 2]" 2 51 2 4 LYS C 2 8 ILE H . 2.600 3.500 3.370 3.260 3.412 . 0 0 "[ . 1 . 2]" 2 52 2 4 LYS O 2 8 ILE H . . 2.300 2.347 2.221 2.389 0.089 17 0 "[ . 1 . 2]" 2 53 2 5 ASP O 2 9 GLU N . 2.600 3.300 3.213 3.032 3.307 0.007 18 0 "[ . 1 . 2]" 2 54 2 5 ASP C 2 9 GLU H . 2.600 3.500 3.477 3.319 3.558 0.058 13 0 "[ . 1 . 2]" 2 55 2 5 ASP O 2 9 GLU H . . 2.300 2.301 2.117 2.389 0.089 5 0 "[ . 1 . 2]" 2 56 2 7 ILE O 2 10 ALA N . 2.700 3.400 2.921 2.756 3.106 . 0 0 "[ . 1 . 2]" 2 57 2 7 ILE C 2 10 ALA H . 2.300 3.500 2.469 2.398 2.570 . 0 0 "[ . 1 . 2]" 2 58 2 7 ILE O 2 10 ALA H . . 2.400 2.140 1.944 2.363 . 0 0 "[ . 1 . 2]" 2 59 2 7 ILE O 2 11 VAL N . 2.600 3.300 3.071 2.867 3.220 . 0 0 "[ . 1 . 2]" 2 60 2 7 ILE C 2 11 VAL H . 2.600 3.500 3.327 3.131 3.501 0.001 7 0 "[ . 1 . 2]" 2 61 2 7 ILE O 2 11 VAL H . . 2.300 2.210 1.976 2.373 0.073 15 0 "[ . 1 . 2]" 2 62 2 8 ILE O 2 12 ALA N . 2.700 3.400 3.250 3.139 3.365 . 0 0 "[ . 1 . 2]" 2 63 2 8 ILE C 2 12 ALA H . 2.300 3.500 3.442 3.391 3.484 . 0 0 "[ . 1 . 2]" 2 64 2 8 ILE O 2 12 ALA H . . 2.400 2.469 2.427 2.494 0.094 16 0 "[ . 1 . 2]" 2 65 2 15 SER O 2 19 VAL N . 2.600 3.300 3.009 2.827 3.162 . 0 0 "[ . 1 . 2]" 2 66 2 15 SER C 2 19 VAL H . 2.600 3.500 3.260 3.084 3.406 . 0 0 "[ . 1 . 2]" 2 67 2 15 SER O 2 19 VAL H . . 2.300 2.217 2.014 2.384 0.084 7 0 "[ . 1 . 2]" 2 68 2 16 VAL O 2 20 VAL N . 2.600 3.300 2.789 2.698 2.961 . 0 0 "[ . 1 . 2]" 2 69 2 16 VAL C 2 20 VAL H . 2.600 3.500 3.048 2.969 3.221 . 0 0 "[ . 1 . 2]" 2 70 2 16 VAL O 2 20 VAL H . . 2.300 1.962 1.856 2.174 . 0 0 "[ . 1 . 2]" 2 71 2 17 MET O 2 21 GLU N . 2.600 3.300 3.000 2.887 3.209 . 0 0 "[ . 1 . 2]" 2 72 2 17 MET C 2 21 GLU H . 2.600 3.500 3.219 3.094 3.405 . 0 0 "[ . 1 . 2]" 2 73 2 17 MET O 2 21 GLU H . . 2.300 2.057 1.902 2.262 . 0 0 "[ . 1 . 2]" 2 74 2 18 ASP O 2 22 LEU N . 2.600 3.300 3.197 2.937 3.355 0.055 6 0 "[ . 1 . 2]" 2 75 2 18 ASP C 2 22 LEU H . 2.600 3.500 3.205 2.984 3.393 . 0 0 "[ . 1 . 2]" 2 76 2 18 ASP O 2 22 LEU H . . 2.300 2.238 1.986 2.384 0.084 19 0 "[ . 1 . 2]" 2 77 2 19 VAL O 2 23 ILE N . 2.600 3.300 2.902 2.808 3.020 . 0 0 "[ . 1 . 2]" 2 78 2 19 VAL C 2 23 ILE H . 2.600 3.500 3.060 2.949 3.142 . 0 0 "[ . 1 . 2]" 2 79 2 19 VAL O 2 23 ILE H . . 2.300 1.917 1.834 2.041 . 0 0 "[ . 1 . 2]" 2 80 2 21 GLU O 2 25 ALA N . 2.600 3.300 2.773 2.714 2.893 . 0 0 "[ . 1 . 2]" 2 81 2 21 GLU C 2 25 ALA H . 2.600 3.500 2.998 2.943 3.113 . 0 0 "[ . 1 . 2]" 2 82 2 21 GLU O 2 25 ALA H . . 2.300 1.905 1.855 2.014 . 0 0 "[ . 1 . 2]" 2 83 2 22 LEU O 2 26 MET N . 2.600 3.300 3.095 2.927 3.247 . 0 0 "[ . 1 . 2]" 2 84 2 22 LEU C 2 26 MET H . 2.600 3.500 3.374 3.222 3.506 0.006 15 0 "[ . 1 . 2]" 2 85 2 22 LEU O 2 26 MET H . . 2.300 2.177 2.036 2.320 0.020 15 0 "[ . 1 . 2]" 2 86 2 23 ILE O 2 27 GLU N . 2.600 3.300 2.916 2.779 3.210 . 0 0 "[ . 1 . 2]" 2 87 2 23 ILE C 2 27 GLU H . 2.600 3.500 3.085 2.986 3.394 . 0 0 "[ . 1 . 2]" 2 88 2 23 ILE O 2 27 GLU H . . 2.300 1.956 1.811 2.239 . 0 0 "[ . 1 . 2]" 2 stop_ save_
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