NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
486870 | 1ah1 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ah1 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 510 _Distance_constraint_stats_list.Viol_count 2355 _Distance_constraint_stats_list.Viol_total 119326.703 _Distance_constraint_stats_list.Viol_max 16.203 _Distance_constraint_stats_list.Viol_rms 1.9825 _Distance_constraint_stats_list.Viol_average_all_restraints 0.5849 _Distance_constraint_stats_list.Viol_average_violations_only 2.5335 _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 3 HIS 1.673 0.239 2 0 "[ . 1 . 2]" 1 4 VAL 46.472 2.666 11 20 [********-*+*********] 1 5 ALA 0.876 0.130 9 0 "[ . 1 . 2]" 1 6 GLN 153.030 5.610 1 20 [+********-**********] 1 7 PRO 3.157 0.208 16 0 "[ . 1 . 2]" 1 8 ALA 72.561 4.338 20 20 [*********-*********+] 1 9 VAL 265.027 8.778 20 20 [*********-*********+] 1 10 VAL 242.669 9.173 20 20 [******-************+] 1 11 LEU 0.627 0.265 13 0 "[ . 1 . 2]" 1 12 ALA 168.338 8.869 20 20 [****-**************+] 1 13 SER 0.420 0.124 19 0 "[ . 1 . 2]" 1 15 ARG 4.841 0.453 3 0 "[ . 1 . 2]" 1 16 GLY 63.032 3.860 19 20 [-*****************+*] 1 17 ILE 138.764 4.506 2 20 [*+***********-******] 1 18 ALA 295.630 6.205 7 20 [-*****+*************] 1 19 SER 134.838 3.866 18 20 [***************-*+**] 1 20 PHE 137.042 5.739 7 20 [******+*-***********] 1 21 VAL 65.781 2.749 7 20 [******+*****-*******] 1 22 CYS 125.975 6.752 7 20 [**-***+*************] 1 23 GLU 83.165 3.253 20 20 [***********-*******+] 1 24 TYR 134.538 5.817 9 20 [********+**-********] 1 25 ALA 4.630 0.238 14 0 "[ . 1 . 2]" 1 26 SER 1.477 0.225 15 0 "[ . 1 . 2]" 1 27 PRO 1.104 0.225 15 0 "[ . 1 . 2]" 1 29 LYS 0.386 0.189 17 0 "[ . 1 . 2]" 1 30 ALA 0.246 0.120 19 0 "[ . 1 . 2]" 1 31 THR 0.438 0.093 1 0 "[ . 1 . 2]" 1 32 GLU 131.341 3.747 5 20 [-***+***************] 1 33 VAL 60.076 3.090 5 20 [****+********-******] 1 34 ARG 231.211 5.979 15 20 [***********-**+*****] 1 35 VAL 220.626 6.635 7 20 [*****-+*************] 1 36 THR 91.612 5.145 7 20 [**-***+*************] 1 37 VAL 45.682 2.637 20 20 [-******************+] 1 38 LEU 100.366 5.590 20 20 [*************-*****+] 1 39 ARG 8.590 1.030 20 7 "[ ** *- 1 ** . +]" 1 40 GLN 157.673 7.034 5 20 [****+****-**********] 1 41 ALA 1.775 0.237 1 0 "[ . 1 . 2]" 1 42 ASP 4.021 0.205 5 0 "[ . 1 . 2]" 1 43 SER 0.000 0.000 . 0 "[ . 1 . 2]" 1 44 GLN 1.534 0.236 3 0 "[ . 1 . 2]" 1 45 VAL 2.015 0.225 20 0 "[ . 1 . 2]" 1 46 THR 0.891 0.111 14 0 "[ . 1 . 2]" 1 47 GLU 2.527 0.154 14 0 "[ . 1 . 2]" 1 48 VAL 0.526 0.153 14 0 "[ . 1 . 2]" 1 49 CYS 0.321 0.133 13 0 "[ . 1 . 2]" 1 50 ALA 2.124 0.204 3 0 "[ . 1 . 2]" 1 51 ALA 0.547 0.472 10 0 "[ . 1 . 2]" 1 52 THR 4.711 0.336 15 0 "[ . 1 . 2]" 1 53 TYR 5.043 0.300 1 0 "[ . 1 . 2]" 1 54 MET 9.978 0.401 7 0 "[ . 1 . 2]" 1 55 MET 2.505 0.300 1 0 "[ . 1 . 2]" 1 57 ASN 1.682 0.396 3 0 "[ . 1 . 2]" 1 58 GLU 2.072 0.396 3 0 "[ . 1 . 2]" 1 59 LEU 2.610 0.385 16 0 "[ . 1 . 2]" 1 60 THR 6.665 0.378 11 0 "[ . 1 . 2]" 1 61 PHE 37.436 4.102 8 13 "[**- * *+ * ** .****2]" 1 63 ASP 3.330 0.481 13 0 "[ . 1 . 2]" 1 64 ASP 6.985 0.481 13 0 "[ . 1 . 2]" 1 65 SER 3.894 0.401 7 0 "[ . 1 . 2]" 1 68 THR 286.256 13.632 15 20 [**-***********+*****] 1 70 THR 417.770 12.957 14 20 [*************+*-****] 1 71 SER 13.618 0.839 9 20 [********+******-****] 1 72 SER 144.286 7.560 12 20 [***********+-*******] 1 74 ASN 137.548 5.817 9 20 [-*******+***********] 1 75 GLN 155.218 7.560 12 20 [-**********+********] 1 76 VAL 258.487 6.752 7 20 [******+**********-**] 1 77 ASN 427.895 12.957 14 20 [*************+***-**] 1 78 LEU 104.658 5.739 7 20 [******+****-********] 1 79 THR 452.153 13.632 15 20 [*****-********+*****] 1 80 ILE 306.018 6.205 7 20 [******+********-****] 1 81 GLN 88.147 3.434 10 20 [*********+***-******] 1 82 GLY 21.508 1.134 2 20 [*+*******-**********] 1 83 LEU 124.875 3.860 19 20 [*********-********+*] 1 84 ARG 148.395 7.750 19 20 [****************-*+*] 1 85 ALA 53.516 2.836 12 20 [**-********+********] 1 86 MET 29.284 1.152 8 20 [*******+*-**********] 1 87 ASP 168.959 7.750 19 20 [*********-********+*] 1 88 THR 75.775 2.836 12 20 [***********+****-***] 1 89 GLY 620.246 16.203 9 20 [********+*******-***] 1 90 LEU 122.571 7.034 5 20 [****+*****-*********] 1 91 TYR 227.665 11.571 17 20 [******-*********+***] 1 92 ILE 358.246 11.284 13 20 [*********-**+*******] 1 93 CYS 75.668 2.637 20 20 [********-**********+] 1 94 LYS 608.903 12.796 17 20 [**-*************+***] 1 95 VAL 100.851 3.991 7 20 [*****-+*************] 1 96 GLU 268.985 5.979 15 20 [-*************+*****] 1 97 LEU 55.986 3.090 5 20 [****+********-******] 1 98 MET 148.486 3.631 18 20 [**-**************+**] 1 99 TYR 106.094 3.747 5 20 [****+******-********] 1 102 PRO 14.338 0.750 14 20 [************-+******] 1 104 TYR 1.823 0.415 6 0 "[ . 1 . 2]" 1 105 LEU 1.914 0.415 6 0 "[ . 1 . 2]" 1 106 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 107 ILE 448.269 12.796 17 20 [********-*******+***] 1 109 ASN 16.221 0.875 2 20 [*+*************-****] 1 110 GLY 385.412 11.284 13 20 [************+**-****] 1 111 THR 227.956 11.571 17 20 [******-*********+***] 1 112 GLN 819.786 16.203 9 20 [********+********-**] 1 113 ILE 307.585 15.230 9 20 [********+********-**] 1 114 TYR 229.654 8.869 20 20 [******-************+] 1 116 ILE 6.320 0.343 20 0 "[ . 1 . 2]" 2 1 NAG 0.054 0.054 18 0 "[ . 1 . 2]" 3 1 NAG 0.362 0.167 16 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 HIS QB 1 25 ALA MB 2.300 . 3.400 2.497 1.881 2.974 . 0 0 "[ . 1 . 2]" 1 2 1 4 VAL HA 1 4 VAL QG 2.000 . 3.000 2.103 2.054 2.164 . 0 0 "[ . 1 . 2]" 1 3 1 4 VAL HB 1 4 VAL QG 2.100 . 3.100 1.912 1.898 1.917 . 0 0 "[ . 1 . 2]" 1 4 1 4 VAL HA 1 24 TYR HA 2.400 . 3.000 2.657 2.325 2.995 . 0 0 "[ . 1 . 2]" 1 5 1 4 VAL QG 1 24 TYR HA 3.700 . 5.100 2.396 1.955 2.777 . 0 0 "[ . 1 . 2]" 1 6 1 4 VAL QG 1 24 TYR QB 2.600 . 3.700 2.930 2.452 3.221 . 0 0 "[ . 1 . 2]" 1 7 1 5 ALA MB 1 23 GLU QB 2.500 . 3.600 2.551 1.865 3.417 . 0 0 "[ . 1 . 2]" 1 8 1 5 ALA MB 1 23 GLU QG 2.500 . 3.600 2.612 1.782 3.173 0.018 15 0 "[ . 1 . 2]" 1 9 1 6 GLN HA 1 6 GLN QG 2.300 . 2.800 2.589 2.244 3.265 0.465 8 0 "[ . 1 . 2]" 1 10 1 6 GLN HA 1 7 PRO HD3 2.300 . 2.900 2.345 2.271 2.408 . 0 0 "[ . 1 . 2]" 1 11 1 6 GLN HA 1 7 PRO HD2 2.300 . 2.900 2.298 2.188 2.509 . 0 0 "[ . 1 . 2]" 1 12 1 7 PRO HA 1 7 PRO QB 2.100 . 2.600 2.199 2.194 2.204 . 0 0 "[ . 1 . 2]" 1 13 1 8 ALA MB 1 9 VAL HB 3.000 . 4.300 3.216 3.109 3.371 . 0 0 "[ . 1 . 2]" 1 14 1 9 VAL HA 1 9 VAL HB 2.500 . 3.100 2.576 2.559 2.693 . 0 0 "[ . 1 . 2]" 1 15 1 9 VAL HA 1 9 VAL QG 2.000 . 3.000 2.085 2.029 2.349 . 0 0 "[ . 1 . 2]" 1 16 1 9 VAL QG 1 10 VAL HA 2.400 . 3.500 3.258 3.208 3.306 . 0 0 "[ . 1 . 2]" 1 17 1 9 VAL HA 1 112 GLN QB 2.800 . 3.600 8.884 8.062 10.272 6.672 20 20 [*********-*********+] 1 18 1 10 VAL HA 1 10 VAL HB 2.200 . 2.700 2.982 2.968 2.992 0.292 11 0 "[ . 1 . 2]" 1 19 1 10 VAL HA 1 10 VAL QG 2.200 . 3.200 2.094 1.971 2.122 . 0 0 "[ . 1 . 2]" 1 20 1 10 VAL QG 1 20 PHE HA 2.700 . 3.900 3.251 2.864 3.491 . 0 0 "[ . 1 . 2]" 1 21 1 10 VAL QG 1 20 PHE HB3 2.900 . 4.100 1.845 1.758 2.022 0.042 17 0 "[ . 1 . 2]" 1 22 1 10 VAL QG 1 20 PHE HB2 2.900 . 4.100 2.590 2.240 2.867 . 0 0 "[ . 1 . 2]" 1 23 1 10 VAL QG 1 20 PHE QD 2.300 . 3.400 2.791 2.180 2.956 . 0 0 "[ . 1 . 2]" 1 24 1 11 LEU HA 1 11 LEU QB 1.900 . 2.400 2.381 2.361 2.429 0.029 1 0 "[ . 1 . 2]" 1 25 1 11 LEU HA 1 11 LEU HG 2.900 . 3.600 3.099 2.940 3.655 0.055 13 0 "[ . 1 . 2]" 1 26 1 11 LEU HA 1 11 LEU QD 2.100 . 3.100 2.027 1.925 2.112 . 0 0 "[ . 1 . 2]" 1 27 1 11 LEU QB 1 11 LEU QD 1.900 . 2.900 1.938 1.917 2.016 . 0 0 "[ . 1 . 2]" 1 28 1 12 ALA MB 1 16 GLY QA 2.200 . 3.200 2.908 2.304 3.189 . 0 0 "[ . 1 . 2]" 1 29 1 12 ALA HA 1 18 ALA HA 2.700 . 3.400 2.554 1.995 2.990 . 0 0 "[ . 1 . 2]" 1 30 1 12 ALA HA 1 18 ALA MB 2.500 . 3.600 2.960 2.471 3.454 . 0 0 "[ . 1 . 2]" 1 31 1 12 ALA MB 1 18 ALA MB 2.200 . 3.200 2.018 1.827 2.332 . 0 0 "[ . 1 . 2]" 1 32 1 13 SER HA 1 13 SER QB 2.000 . 2.500 2.352 2.202 2.409 . 0 0 "[ . 1 . 2]" 1 33 1 15 ARG HA 1 15 ARG QB 2.100 . 2.600 2.396 2.356 2.466 . 0 0 "[ . 1 . 2]" 1 34 1 15 ARG HA 1 15 ARG QG 2.400 . 3.000 2.507 2.143 2.979 . 0 0 "[ . 1 . 2]" 1 35 1 15 ARG HA 1 15 ARG QD 2.500 . 3.100 2.692 1.984 3.239 0.139 1 0 "[ . 1 . 2]" 1 36 1 15 ARG QB 1 15 ARG QG 1.900 . 2.400 2.051 2.013 2.073 . 0 0 "[ . 1 . 2]" 1 37 1 15 ARG QB 1 15 ARG QD 2.200 . 2.800 2.178 1.928 2.637 . 0 0 "[ . 1 . 2]" 1 38 1 15 ARG QD 1 15 ARG QG 2.100 . 2.600 2.088 2.042 2.113 . 0 0 "[ . 1 . 2]" 1 39 1 15 ARG HA 1 17 ILE MD 2.900 . 3.700 3.841 3.650 4.153 0.453 3 0 "[ . 1 . 2]" 1 40 1 15 ARG QD 1 17 ILE MD 2.700 . 3.400 3.462 3.271 3.637 0.237 10 0 "[ . 1 . 2]" 1 41 1 17 ILE HA 1 17 ILE HB 2.900 . 3.600 3.019 2.996 3.036 . 0 0 "[ . 1 . 2]" 1 42 1 17 ILE HA 1 17 ILE QG 2.400 . 3.500 2.597 2.255 3.224 . 0 0 "[ . 1 . 2]" 1 43 1 17 ILE HA 1 17 ILE MG 2.100 . 3.100 2.474 2.122 2.587 . 0 0 "[ . 1 . 2]" 1 44 1 17 ILE HA 1 17 ILE MD 2.100 . 3.100 2.357 1.944 2.646 . 0 0 "[ . 1 . 2]" 1 45 1 17 ILE HB 1 17 ILE QG 2.500 . 3.600 2.307 2.176 2.395 . 0 0 "[ . 1 . 2]" 1 46 1 17 ILE HB 1 17 ILE MD 2.200 . 3.300 2.589 2.255 3.189 . 0 0 "[ . 1 . 2]" 1 47 1 17 ILE MG 1 79 THR HA 3.600 . 5.000 9.161 8.784 9.506 4.506 2 20 [*+**********-*******] 1 48 1 17 ILE QG 1 81 GLN HA 3.000 . 4.300 6.685 5.988 7.734 3.434 10 20 [*********+***-******] 1 49 1 18 ALA MB 1 80 ILE MD 2.400 . 3.500 7.402 6.842 7.941 4.441 4 20 [-**+****************] 1 50 1 19 SER HA 1 79 THR HA 2.100 . 2.700 6.134 5.790 6.566 3.866 18 20 [**-**************+**] 1 51 1 19 SER QB 1 79 THR HA 2.800 . 3.500 5.883 5.160 6.650 3.150 7 20 [*****-+*************] 1 52 1 20 PHE HA 1 20 PHE QB 2.200 . 2.800 2.196 2.191 2.201 . 0 0 "[ . 1 . 2]" 1 53 1 20 PHE QB 1 20 PHE QD 2.100 . 2.600 2.167 2.163 2.171 . 0 0 "[ . 1 . 2]" 1 54 1 20 PHE QD 1 22 CYS QB 3.200 . 4.000 3.251 2.973 3.391 . 0 0 "[ . 1 . 2]" 1 55 1 20 PHE QE 1 22 CYS QB 3.200 . 4.000 3.212 2.859 3.440 . 0 0 "[ . 1 . 2]" 1 56 1 20 PHE HZ 1 37 VAL QG 3.200 . 4.500 2.754 2.081 3.429 . 0 0 "[ . 1 . 2]" 1 57 1 21 VAL HA 1 21 VAL HB 2.300 . 2.900 3.018 3.015 3.021 0.121 7 0 "[ . 1 . 2]" 1 58 1 21 VAL HA 1 21 VAL QG 2.100 . 3.200 2.129 2.063 2.158 . 0 0 "[ . 1 . 2]" 1 59 1 21 VAL HB 1 21 VAL QG 1.800 . 2.900 1.913 1.898 1.917 . 0 0 "[ . 1 . 2]" 1 60 1 21 VAL MG1 1 77 ASN HA 2.600 . 3.700 3.166 2.888 3.851 0.151 7 0 "[ . 1 . 2]" 1 61 1 21 VAL MG1 1 77 ASN QB 2.900 . 4.100 2.114 1.849 3.468 . 0 0 "[ . 1 . 2]" 1 62 1 23 GLU HA 1 23 GLU QB 2.600 . 3.200 2.268 2.180 2.341 . 0 0 "[ . 1 . 2]" 1 63 1 23 GLU HA 1 23 GLU QG 2.500 . 3.100 2.767 2.364 3.297 0.197 15 0 "[ . 1 . 2]" 1 64 1 24 TYR HA 1 24 TYR HB3 2.600 . 3.200 2.539 2.495 2.613 . 0 0 "[ . 1 . 2]" 1 65 1 24 TYR HA 1 24 TYR HB2 2.600 . 3.200 2.432 2.378 2.466 . 0 0 "[ . 1 . 2]" 1 66 1 24 TYR QB 1 24 TYR QD 2.600 . 3.200 2.166 2.161 2.178 . 0 0 "[ . 1 . 2]" 1 67 1 24 TYR QD 1 26 SER QB 2.900 . 3.700 2.923 2.423 3.795 0.095 16 0 "[ . 1 . 2]" 1 68 1 24 TYR QE 1 26 SER QB 3.000 . 3.800 2.391 1.946 3.804 0.004 14 0 "[ . 1 . 2]" 1 69 1 24 TYR QD 1 33 VAL QG 2.700 . 3.900 3.932 3.458 4.098 0.198 9 0 "[ . 1 . 2]" 1 70 1 24 TYR QE 1 74 ASN HA 3.200 . 5.000 6.311 5.593 7.571 2.571 7 20 [******+****-********] 1 71 1 26 SER HA 1 26 SER QB 2.300 . 2.900 2.255 2.202 2.436 . 0 0 "[ . 1 . 2]" 1 72 1 26 SER HA 1 27 PRO QD 2.200 . 2.700 2.113 2.040 2.236 . 0 0 "[ . 1 . 2]" 1 73 1 26 SER QB 1 27 PRO QD 2.400 . 2.900 2.522 1.945 3.125 0.225 15 0 "[ . 1 . 2]" 1 74 1 27 PRO HA 1 27 PRO QB 1.900 . 2.400 2.195 2.190 2.199 . 0 0 "[ . 1 . 2]" 1 75 1 27 PRO QB 1 27 PRO QG 2.000 . 2.500 1.960 1.952 1.966 . 0 0 "[ . 1 . 2]" 1 76 1 29 LYS HA 1 29 LYS QB 2.100 . 2.600 2.384 2.197 2.418 . 0 0 "[ . 1 . 2]" 1 77 1 29 LYS HA 1 29 LYS QG 2.500 . 3.100 2.492 2.296 3.289 0.189 17 0 "[ . 1 . 2]" 1 78 1 29 LYS QB 1 29 LYS QG 1.900 . 2.400 2.092 2.030 2.108 . 0 0 "[ . 1 . 2]" 1 79 1 29 LYS QE 1 29 LYS QG 2.800 . 3.400 2.190 2.069 2.306 . 0 0 "[ . 1 . 2]" 1 80 1 30 ALA MB 1 33 VAL QG 2.300 . 3.400 3.234 2.381 3.418 0.018 17 0 "[ . 1 . 2]" 1 81 1 31 THR HA 1 31 THR HB 2.000 . 2.500 2.484 2.411 2.593 0.093 1 0 "[ . 1 . 2]" 1 82 1 31 THR HA 1 31 THR MG 2.100 . 3.100 2.336 2.090 2.483 . 0 0 "[ . 1 . 2]" 1 83 1 31 THR MG 1 32 GLU HG2 3.000 . 4.300 4.069 3.995 4.162 . 0 0 "[ . 1 . 2]" 1 84 1 31 THR MG 1 54 MET QB 3.200 . 4.500 4.023 3.478 4.256 . 0 0 "[ . 1 . 2]" 1 85 1 31 THR MG 1 54 MET ME 2.500 . 3.600 3.360 3.198 3.556 . 0 0 "[ . 1 . 2]" 1 86 1 32 GLU HA 1 32 GLU QB 2.400 . 3.000 2.371 2.314 2.418 . 0 0 "[ . 1 . 2]" 1 87 1 32 GLU HA 1 32 GLU QG 2.900 . 3.600 2.675 2.591 2.779 . 0 0 "[ . 1 . 2]" 1 88 1 32 GLU QB 1 52 THR MG 2.500 . 3.600 2.139 1.809 3.039 . 0 0 "[ . 1 . 2]" 1 89 1 32 GLU QG 1 52 THR MG 2.800 . 4.000 3.463 3.027 3.565 . 0 0 "[ . 1 . 2]" 1 90 1 32 GLU HA 1 54 MET HA 2.400 . 3.100 3.368 3.244 3.501 0.401 7 0 "[ . 1 . 2]" 1 91 1 33 VAL HA 1 33 VAL QG 2.100 . 3.100 2.073 2.013 2.134 . 0 0 "[ . 1 . 2]" 1 92 1 33 VAL QG 1 35 VAL QG 1.900 . 2.900 2.263 1.863 2.471 . 0 0 "[ . 1 . 2]" 1 93 1 33 VAL HA 1 97 LEU HA 2.300 . 2.900 5.571 5.093 5.990 3.090 5 20 [****+********-******] 1 94 1 33 VAL QG 1 97 LEU HA 2.600 . 3.800 3.721 3.226 4.707 0.907 9 3 "[ *. +1 -. 2]" 1 95 1 34 ARG HA 1 34 ARG QG 2.600 . 3.200 2.297 2.217 2.542 . 0 0 "[ . 1 . 2]" 1 96 1 34 ARG QB 1 34 ARG QD 2.500 . 3.100 2.134 2.023 2.164 . 0 0 "[ . 1 . 2]" 1 97 1 34 ARG HA 1 52 THR HA 2.100 . 2.600 1.935 1.870 2.081 . 0 0 "[ . 1 . 2]" 1 98 1 34 ARG HA 1 52 THR MG 2.500 . 3.600 2.546 2.100 3.106 . 0 0 "[ . 1 . 2]" 1 99 1 34 ARG QG 1 52 THR MG 2.900 . 4.100 3.689 3.227 4.086 . 0 0 "[ . 1 . 2]" 1 100 1 34 ARG QD 1 52 THR MG 3.100 . 4.400 3.902 2.910 4.491 0.091 18 0 "[ . 1 . 2]" 1 101 1 35 VAL HA 1 35 VAL HB 2.700 . 3.400 2.483 2.458 2.495 . 0 0 "[ . 1 . 2]" 1 102 1 35 VAL HA 1 35 VAL QG 2.200 . 3.200 2.286 2.171 2.352 . 0 0 "[ . 1 . 2]" 1 103 1 35 VAL HB 1 35 VAL QG 1.900 . 2.900 1.902 1.892 1.916 . 0 0 "[ . 1 . 2]" 1 104 1 35 VAL QG 1 53 TYR QD 2.500 . 3.600 3.180 2.202 3.757 0.157 12 0 "[ . 1 . 2]" 1 105 1 35 VAL QG 1 61 PHE QE 2.800 . 4.100 3.324 2.566 4.114 0.014 5 0 "[ . 1 . 2]" 1 106 1 35 VAL HA 1 95 VAL HA 2.100 . 2.600 6.103 5.548 6.591 3.991 7 20 [******+***-*********] 1 107 1 35 VAL QG 1 95 VAL HA 2.700 . 3.800 5.339 5.125 5.679 1.879 7 20 [*****-+*************] 1 108 1 36 THR HA 1 36 THR HB 2.900 . 3.600 3.044 3.038 3.056 . 0 0 "[ . 1 . 2]" 1 109 1 36 THR HA 1 36 THR MG 2.200 . 3.300 2.322 2.206 2.410 . 0 0 "[ . 1 . 2]" 1 110 1 36 THR HB 1 38 LEU MD1 2.700 . 3.900 3.741 3.414 3.925 0.025 12 0 "[ . 1 . 2]" 1 111 1 36 THR MG 1 38 LEU HG 2.700 . 3.900 2.505 2.311 2.808 . 0 0 "[ . 1 . 2]" 1 112 1 36 THR MG 1 38 LEU MD1 2.100 . 3.100 3.022 2.795 3.167 0.067 14 0 "[ . 1 . 2]" 1 113 1 36 THR MG 1 47 GLU QB 2.800 . 4.000 3.854 3.349 4.154 0.154 14 0 "[ . 1 . 2]" 1 114 1 36 THR MG 1 47 GLU QG 2.300 . 3.400 3.254 2.346 3.531 0.131 20 0 "[ . 1 . 2]" 1 115 1 36 THR HA 1 50 ALA HA 2.000 . 2.500 2.244 1.945 2.591 0.091 20 0 "[ . 1 . 2]" 1 116 1 36 THR HA 1 50 ALA MB 2.300 . 2.900 2.707 1.915 2.933 0.033 4 0 "[ . 1 . 2]" 1 117 1 36 THR MG 1 50 ALA HA 3.100 . 4.400 3.301 2.838 3.883 . 0 0 "[ . 1 . 2]" 1 118 1 36 THR MG 1 50 ALA MB 2.400 . 3.500 2.078 1.868 2.369 . 0 0 "[ . 1 . 2]" 1 119 1 37 VAL HA 1 37 VAL QG 2.000 . 3.000 2.064 2.032 2.163 . 0 0 "[ . 1 . 2]" 1 120 1 37 VAL HB 1 37 VAL QG 2.100 . 3.100 1.906 1.900 1.913 . 0 0 "[ . 1 . 2]" 1 121 1 37 VAL HA 1 38 LEU QD 3.200 . 4.500 4.132 3.992 4.249 . 0 0 "[ . 1 . 2]" 1 122 1 37 VAL HA 1 93 CYS HA 2.600 . 3.300 5.584 5.147 5.937 2.637 20 20 [-******************+] 1 123 1 37 VAL QG 1 93 CYS HA 3.200 . 4.500 3.648 3.208 3.966 . 0 0 "[ . 1 . 2]" 1 124 1 38 LEU HA 1 38 LEU QB 2.300 . 2.900 2.380 2.368 2.393 . 0 0 "[ . 1 . 2]" 1 125 1 38 LEU HA 1 38 LEU HG 2.900 . 3.600 2.796 2.669 2.990 . 0 0 "[ . 1 . 2]" 1 126 1 38 LEU HA 1 38 LEU MD2 2.100 . 3.100 2.402 1.958 2.643 . 0 0 "[ . 1 . 2]" 1 127 1 38 LEU QB 1 38 LEU QD 1.900 . 2.900 1.780 1.726 1.881 0.074 3 0 "[ . 1 . 2]" 1 128 1 38 LEU HA 1 47 GLU HA 2.300 . 2.900 2.756 2.404 2.962 0.062 10 0 "[ . 1 . 2]" 1 129 1 38 LEU MD2 1 47 GLU HA 1.900 . 2.900 1.786 1.759 1.806 0.041 20 0 "[ . 1 . 2]" 1 130 1 38 LEU MD2 1 47 GLU HG3 2.300 . 3.400 2.546 1.863 2.911 . 0 0 "[ . 1 . 2]" 1 131 1 38 LEU MD2 1 47 GLU HG2 2.300 . 3.400 2.194 1.848 2.946 . 0 0 "[ . 1 . 2]" 1 132 1 38 LEU HA 1 48 VAL MG1 3.400 . 4.700 4.441 4.363 4.527 . 0 0 "[ . 1 . 2]" 1 133 1 40 GLN HA 1 40 GLN QB 2.400 . 3.000 2.406 2.346 2.442 . 0 0 "[ . 1 . 2]" 1 134 1 40 GLN HA 1 45 VAL QG 2.600 . 3.800 1.780 1.734 1.857 0.066 17 0 "[ . 1 . 2]" 1 135 1 40 GLN HB3 1 45 VAL QG 2.700 . 3.900 2.960 2.448 3.531 . 0 0 "[ . 1 . 2]" 1 136 1 40 GLN HB2 1 45 VAL QG 2.700 . 3.900 3.046 2.367 3.515 . 0 0 "[ . 1 . 2]" 1 137 1 40 GLN QB 1 92 ILE MD 2.300 . 3.400 4.284 2.933 4.784 1.384 20 17 "[ **-*** *** *******+]" 1 138 1 42 ASP HA 1 42 ASP HB3 2.300 . 2.800 2.596 2.549 3.005 0.205 5 0 "[ . 1 . 2]" 1 139 1 42 ASP HA 1 42 ASP HB2 2.300 . 2.800 2.953 2.522 3.003 0.203 3 0 "[ . 1 . 2]" 1 140 1 43 SER HA 1 43 SER QB 2.300 . 2.800 2.327 2.197 2.423 . 0 0 "[ . 1 . 2]" 1 141 1 44 GLN HA 1 44 GLN QB 2.200 . 2.700 2.416 2.357 2.472 . 0 0 "[ . 1 . 2]" 1 142 1 44 GLN HA 1 44 GLN QG 2.600 . 3.200 2.363 2.095 2.869 . 0 0 "[ . 1 . 2]" 1 143 1 44 GLN QB 1 44 GLN QG 2.200 . 2.700 2.090 2.020 2.107 . 0 0 "[ . 1 . 2]" 1 144 1 45 VAL HA 1 45 VAL HB 2.700 . 3.300 3.039 3.033 3.043 . 0 0 "[ . 1 . 2]" 1 145 1 45 VAL HA 1 45 VAL QG 2.100 . 3.100 2.142 2.097 2.174 . 0 0 "[ . 1 . 2]" 1 146 1 46 THR HA 1 46 THR HB 2.100 . 2.600 2.477 2.457 2.483 . 0 0 "[ . 1 . 2]" 1 147 1 46 THR HA 1 46 THR MG 2.000 . 3.000 2.319 2.274 2.371 . 0 0 "[ . 1 . 2]" 1 148 1 47 GLU HA 1 47 GLU QG 2.800 . 3.500 2.351 2.227 2.476 . 0 0 "[ . 1 . 2]" 1 149 1 48 VAL HA 1 48 VAL HB 2.800 . 3.500 3.033 3.019 3.038 . 0 0 "[ . 1 . 2]" 1 150 1 48 VAL HA 1 48 VAL QG 2.000 . 3.000 2.048 2.000 2.147 . 0 0 "[ . 1 . 2]" 1 151 1 48 VAL HB 1 48 VAL QG 1.900 . 2.900 1.892 1.878 1.899 . 0 0 "[ . 1 . 2]" 1 152 1 48 VAL QG 1 49 CYS QB 2.800 . 4.000 2.876 2.503 3.380 . 0 0 "[ . 1 . 2]" 1 153 1 48 VAL QG 1 64 ASP QB 2.600 . 3.800 3.112 1.897 3.505 . 0 0 "[ . 1 . 2]" 1 154 1 49 CYS QB 1 61 PHE QD 3.200 . 4.000 2.506 1.930 4.033 0.070 10 0 "[ . 1 . 2]" 1 155 1 51 ALA MB 1 61 PHE QD 3.200 . 4.500 2.731 1.939 3.885 . 0 0 "[ . 1 . 2]" 1 156 1 51 ALA MB 1 61 PHE QE 3.200 . 4.500 2.545 1.873 4.972 0.472 10 0 "[ . 1 . 2]" 1 157 1 52 THR HA 1 52 THR HB 2.500 . 3.100 3.026 3.018 3.039 . 0 0 "[ . 1 . 2]" 1 158 1 52 THR HA 1 52 THR MG 2.000 . 3.000 2.138 2.063 2.232 . 0 0 "[ . 1 . 2]" 1 159 1 52 THR HB 1 54 MET ME 2.800 . 3.500 3.725 3.621 3.836 0.336 15 0 "[ . 1 . 2]" 1 160 1 52 THR MG 1 54 MET ME 2.600 . 3.200 2.862 2.514 3.230 0.030 3 0 "[ . 1 . 2]" 1 161 1 53 TYR HB3 1 53 TYR QD 2.300 . 2.900 2.490 2.375 2.742 . 0 0 "[ . 1 . 2]" 1 162 1 53 TYR HB2 1 53 TYR QD 2.300 . 2.900 2.417 2.270 2.824 . 0 0 "[ . 1 . 2]" 1 163 1 53 TYR QB 1 55 MET ME 2.900 . 4.200 3.748 3.495 3.875 . 0 0 "[ . 1 . 2]" 1 164 1 53 TYR QD 1 55 MET HA 2.500 . 3.200 3.280 2.401 3.500 0.300 1 0 "[ . 1 . 2]" 1 165 1 53 TYR QD 1 55 MET ME 3.000 . 4.200 2.277 1.926 3.012 . 0 0 "[ . 1 . 2]" 1 166 1 54 MET ME 1 54 MET QG 2.200 . 3.300 2.148 1.939 2.338 . 0 0 "[ . 1 . 2]" 1 167 1 55 MET HA 1 55 MET QB 2.400 . 3.000 2.421 2.373 2.551 . 0 0 "[ . 1 . 2]" 1 168 1 55 MET HA 1 55 MET QG 2.500 . 3.200 2.760 2.138 2.940 . 0 0 "[ . 1 . 2]" 1 169 1 55 MET HA 1 55 MET ME 2.800 . 4.000 2.269 1.869 3.533 . 0 0 "[ . 1 . 2]" 1 170 1 55 MET QB 1 55 MET QG 2.000 . 2.500 2.015 1.953 2.050 . 0 0 "[ . 1 . 2]" 1 171 1 55 MET ME 1 55 MET QG 2.300 . 3.300 2.042 1.949 2.348 . 0 0 "[ . 1 . 2]" 1 172 1 57 ASN HA 1 57 ASN QB 2.100 . 2.600 2.413 2.350 2.515 . 0 0 "[ . 1 . 2]" 1 173 1 58 GLU HA 1 58 GLU QB 2.100 . 2.600 2.383 2.186 2.437 . 0 0 "[ . 1 . 2]" 1 174 1 58 GLU HA 1 58 GLU QG 2.400 . 2.900 2.534 2.203 3.275 0.375 3 0 "[ . 1 . 2]" 1 175 1 59 LEU HA 1 59 LEU QD 2.100 . 3.200 2.100 1.909 2.983 . 0 0 "[ . 1 . 2]" 1 176 1 59 LEU QB 1 59 LEU QD 2.000 . 3.200 1.915 1.816 2.019 . 0 0 "[ . 1 . 2]" 1 177 1 59 LEU QD 1 61 PHE QE 3.400 . 4.700 4.118 1.870 5.017 0.317 2 0 "[ . 1 . 2]" 1 178 1 60 THR HA 1 60 THR HB 2.800 . 3.400 2.491 2.470 2.529 . 0 0 "[ . 1 . 2]" 1 179 1 60 THR HA 1 60 THR MG 2.100 . 3.100 2.277 2.173 2.371 . 0 0 "[ . 1 . 2]" 1 180 1 61 PHE HA 1 61 PHE QD 2.900 . 3.600 2.424 2.021 3.062 . 0 0 "[ . 1 . 2]" 1 181 1 61 PHE HB3 1 61 PHE QD 2.800 . 3.500 2.596 2.371 2.814 . 0 0 "[ . 1 . 2]" 1 182 1 61 PHE HB2 1 61 PHE QD 2.800 . 3.500 2.404 2.317 2.797 . 0 0 "[ . 1 . 2]" 1 183 1 61 PHE QD 1 68 THR HA 3.400 . 4.300 5.843 3.212 8.402 4.102 8 13 "[**- * *+ * ** .****2]" 1 184 1 64 ASP HA 1 64 ASP QB 2.200 . 2.700 2.400 2.193 2.435 . 0 0 "[ . 1 . 2]" 1 185 1 65 SER HA 1 65 SER QB 2.200 . 2.700 2.346 2.180 2.438 . 0 0 "[ . 1 . 2]" 1 186 1 68 THR HA 1 68 THR MG 2.600 . 3.700 2.359 2.221 2.476 . 0 0 "[ . 1 . 2]" 1 187 1 70 THR HA 1 70 THR HB 2.200 . 2.800 2.473 2.456 2.492 . 0 0 "[ . 1 . 2]" 1 188 1 70 THR HA 1 70 THR MG 2.000 . 3.100 3.209 3.197 3.214 0.114 5 0 "[ . 1 . 2]" 1 189 1 70 THR MG 1 77 ASN QB 2.500 . 3.600 11.201 9.860 12.643 9.043 2 20 [*+******-***********] 1 190 1 74 ASN HA 1 74 ASN QB 2.100 . 2.600 2.333 2.204 2.414 . 0 0 "[ . 1 . 2]" 1 191 1 83 LEU HA 1 83 LEU QB 2.400 . 3.000 2.379 2.358 2.404 . 0 0 "[ . 1 . 2]" 1 192 1 86 MET HA 1 86 MET QB 1.900 . 2.400 2.403 2.375 2.454 0.054 3 0 "[ . 1 . 2]" 1 193 1 87 ASP HA 1 87 ASP QB 1.900 . 2.400 2.277 2.199 2.365 . 0 0 "[ . 1 . 2]" 1 194 1 92 ILE HA 1 92 ILE MD 2.500 . 3.600 2.198 1.982 2.885 . 0 0 "[ . 1 . 2]" 1 195 1 94 LYS HA 1 107 ILE HA 2.200 . 2.700 15.028 14.538 15.496 12.796 17 20 [********-*******+***] 1 196 1 94 LYS HA 1 107 ILE MD 3.400 . 4.700 12.483 10.755 13.586 8.886 12 20 [***********+***-****] 1 197 1 96 GLU QB 1 98 MET HA 2.800 . 3.500 6.587 5.728 7.131 3.631 18 20 [-****************+**] 1 198 1 98 MET HA 1 98 MET QB 2.600 . 3.200 2.388 2.350 2.410 . 0 0 "[ . 1 . 2]" 1 199 1 98 MET HA 1 98 MET QG 3.000 . 3.700 2.483 2.247 2.973 . 0 0 "[ . 1 . 2]" 1 200 1 99 TYR HA 1 99 TYR QB 2.100 . 2.600 2.398 2.321 2.479 . 0 0 "[ . 1 . 2]" 1 201 1 102 PRO HA 1 102 PRO QB 2.400 . 3.000 2.191 2.130 2.228 . 0 0 "[ . 1 . 2]" 1 202 1 102 PRO HA 1 102 PRO QG 2.200 . 2.800 3.517 3.471 3.550 0.750 14 20 [************-+******] 1 203 1 104 TYR HA 1 104 TYR HB3 2.500 . 3.100 2.171 1.973 2.349 . 0 0 "[ . 1 . 2]" 1 204 1 104 TYR HA 1 104 TYR HB2 2.500 . 3.100 2.657 2.520 2.815 . 0 0 "[ . 1 . 2]" 1 205 1 105 LEU HA 1 105 LEU QB 2.600 . 3.200 2.311 2.215 2.393 . 0 0 "[ . 1 . 2]" 1 206 1 107 ILE HA 1 107 ILE MD 2.400 . 3.400 2.180 1.892 3.631 0.231 19 0 "[ . 1 . 2]" 1 207 1 112 GLN HA 1 112 GLN QB 2.100 . 2.600 2.435 2.408 2.478 . 0 0 "[ . 1 . 2]" 1 208 1 116 ILE HA 1 116 ILE HB 2.400 . 3.000 3.047 3.028 3.052 0.052 18 0 "[ . 1 . 2]" 1 209 1 116 ILE HA 1 116 ILE QG 2.800 . 4.000 2.385 2.301 2.793 . 0 0 "[ . 1 . 2]" 1 210 1 116 ILE HA 1 116 ILE MG 2.200 . 3.200 2.447 2.375 2.495 . 0 0 "[ . 1 . 2]" 1 211 1 116 ILE HA 1 116 ILE MD 2.400 . 3.500 3.627 2.069 3.843 0.343 20 0 "[ . 1 . 2]" 1 212 1 116 ILE HB 1 116 ILE QG 2.200 . 3.200 2.367 2.185 2.426 . 0 0 "[ . 1 . 2]" 1 213 1 116 ILE HB 1 116 ILE MD 2.200 . 3.300 2.356 2.154 3.173 . 0 0 "[ . 1 . 2]" 1 214 1 3 HIS HA 1 4 VAL H 2.200 . 2.800 2.602 2.193 3.039 0.239 2 0 "[ . 1 . 2]" 1 215 1 4 VAL H 1 4 VAL HB 2.700 . 3.300 2.634 2.363 2.793 . 0 0 "[ . 1 . 2]" 1 216 1 4 VAL H 1 4 VAL QG 2.900 . 4.100 2.733 2.116 2.913 . 0 0 "[ . 1 . 2]" 1 217 1 4 VAL HA 1 5 ALA H 2.200 . 2.700 2.252 2.214 2.336 . 0 0 "[ . 1 . 2]" 1 218 1 4 VAL QG 1 5 ALA H 2.700 . 3.900 2.586 2.026 2.958 . 0 0 "[ . 1 . 2]" 1 219 1 5 ALA H 1 5 ALA MB 2.300 . 3.400 2.286 2.125 2.507 . 0 0 "[ . 1 . 2]" 1 220 1 5 ALA HA 1 6 GLN H 2.100 . 2.600 2.208 2.144 2.236 . 0 0 "[ . 1 . 2]" 1 221 1 5 ALA MB 1 6 GLN H 2.400 . 3.600 3.183 3.102 3.346 . 0 0 "[ . 1 . 2]" 1 222 1 4 VAL QG 1 107 ILE H 3.200 . 4.500 6.740 6.313 7.166 2.666 11 20 [********-*+*********] 1 223 1 5 ALA H 1 23 GLU QB 3.400 . 4.300 3.273 2.362 4.219 . 0 0 "[ . 1 . 2]" 1 224 1 5 ALA MB 1 23 GLU H 2.900 . 4.100 3.164 2.852 3.620 . 0 0 "[ . 1 . 2]" 1 225 1 5 ALA H 1 24 TYR HA 3.100 . 3.900 3.872 3.364 4.030 0.130 9 0 "[ . 1 . 2]" 1 226 1 6 GLN H 1 6 GLN QB 2.800 . 3.400 2.637 2.477 3.172 . 0 0 "[ . 1 . 2]" 1 227 1 6 GLN H 1 6 GLN QG 2.600 . 3.200 3.049 2.012 3.469 0.269 1 0 "[ . 1 . 2]" 1 228 1 6 GLN QB 1 110 GLY H 3.500 . 4.300 8.467 7.704 9.348 5.048 11 20 [*********-+*********] 1 229 1 6 GLN QG 1 110 GLY H 3.100 . 3.900 7.281 6.217 9.510 5.610 1 20 [+********-**********] 1 230 1 7 PRO HA 1 9 VAL H 3.100 . 3.800 3.958 3.904 4.008 0.208 16 0 "[ . 1 . 2]" 1 231 1 7 PRO QB 1 9 VAL H 2.900 . 3.600 2.850 2.580 3.039 . 0 0 "[ . 1 . 2]" 1 232 1 8 ALA H 1 8 ALA MB 3.100 . 4.400 2.165 2.105 2.325 . 0 0 "[ . 1 . 2]" 1 233 1 8 ALA H 1 9 VAL H 3.000 . 3.800 2.523 2.050 2.705 . 0 0 "[ . 1 . 2]" 1 234 1 8 ALA MB 1 9 VAL H 2.400 . 3.500 2.748 2.611 3.047 . 0 0 "[ . 1 . 2]" 1 235 1 8 ALA HA 1 112 GLN H 3.100 . 3.900 7.528 6.686 8.238 4.338 20 20 [*********-*********+] 1 236 1 9 VAL H 1 9 VAL HB 2.300 . 2.900 3.044 2.895 3.086 0.186 6 0 "[ . 1 . 2]" 1 237 1 9 VAL H 1 9 VAL QG 2.500 . 3.600 2.672 2.315 2.725 . 0 0 "[ . 1 . 2]" 1 238 1 9 VAL QG 1 10 VAL H 2.300 . 3.400 2.087 1.908 2.864 . 0 0 "[ . 1 . 2]" 1 239 1 9 VAL H 1 10 VAL H 3.300 . 4.100 4.345 4.292 4.371 0.271 4 0 "[ . 1 . 2]" 1 240 1 9 VAL HA 1 10 VAL H 2.300 . 2.800 2.325 2.251 2.434 . 0 0 "[ . 1 . 2]" 1 241 1 9 VAL HA 1 112 GLN H 2.800 . 3.500 10.920 10.266 12.278 8.778 20 20 [******-************+] 1 242 1 10 VAL H 1 10 VAL HB 2.500 . 3.100 2.540 2.450 2.673 . 0 0 "[ . 1 . 2]" 1 243 1 10 VAL HA 1 11 LEU H 2.100 . 2.700 2.316 2.162 2.376 . 0 0 "[ . 1 . 2]" 1 244 1 10 VAL HB 1 11 LEU H 3.800 . 4.800 4.101 3.931 4.368 . 0 0 "[ . 1 . 2]" 1 245 1 10 VAL MG1 1 11 LEU H 2.600 . 3.800 2.181 1.955 2.847 . 0 0 "[ . 1 . 2]" 1 246 1 10 VAL MG2 1 11 LEU H 2.800 . 4.000 3.609 3.573 3.718 . 0 0 "[ . 1 . 2]" 1 247 1 10 VAL H 1 112 GLN H 3.400 2.200 4.200 12.736 11.984 13.373 9.173 20 20 [******-************+] 1 248 1 10 VAL H 1 114 TYR H 3.200 . 4.100 7.166 6.864 7.718 3.618 20 20 [******-************+] 1 249 1 11 LEU H 1 11 LEU QB 2.300 . 2.900 2.415 2.193 2.512 . 0 0 "[ . 1 . 2]" 1 250 1 11 LEU H 1 11 LEU HG 2.900 . 3.600 2.704 2.471 3.865 0.265 13 0 "[ . 1 . 2]" 1 251 1 11 LEU HA 1 12 ALA H 2.200 . 2.700 2.224 2.205 2.293 . 0 0 "[ . 1 . 2]" 1 252 1 11 LEU QB 1 12 ALA H 2.900 . 3.600 3.308 2.926 3.444 . 0 0 "[ . 1 . 2]" 1 253 1 11 LEU QD 1 12 ALA H 2.900 . 4.100 3.520 3.289 3.648 . 0 0 "[ . 1 . 2]" 1 254 1 12 ALA H 1 12 ALA MB 2.400 . 3.500 2.166 2.050 2.301 . 0 0 "[ . 1 . 2]" 1 255 1 12 ALA HA 1 13 SER H 2.200 . 2.800 2.334 2.199 2.792 . 0 0 "[ . 1 . 2]" 1 256 1 12 ALA MB 1 13 SER H 2.700 . 3.900 2.826 1.957 3.169 . 0 0 "[ . 1 . 2]" 1 257 1 12 ALA MB 1 17 ILE H 3.200 . 4.500 3.526 2.575 3.957 . 0 0 "[ . 1 . 2]" 1 258 1 12 ALA H 1 114 TYR H 3.100 . 3.800 12.217 11.764 12.669 8.869 20 20 [****-**************+] 1 259 1 13 SER H 1 13 SER QB 2.600 . 3.200 2.321 2.169 2.654 . 0 0 "[ . 1 . 2]" 1 260 1 13 SER H 1 17 ILE H 3.200 . 4.000 3.224 2.503 4.053 0.053 17 0 "[ . 1 . 2]" 1 261 1 13 SER H 1 18 ALA HA 3.400 . 4.200 3.873 2.744 4.324 0.124 19 0 "[ . 1 . 2]" 1 262 1 15 ARG HA 1 16 GLY H 2.800 . 3.500 3.414 3.126 3.526 0.026 11 0 "[ . 1 . 2]" 1 263 1 16 GLY H 1 16 GLY QA 2.400 . 3.000 2.303 2.234 2.399 . 0 0 "[ . 1 . 2]" 1 264 1 16 GLY H 1 17 ILE H 2.600 . 3.200 2.305 2.013 2.903 . 0 0 "[ . 1 . 2]" 1 265 1 16 GLY QA 1 17 ILE H 3.100 . 3.900 2.787 2.652 2.874 . 0 0 "[ . 1 . 2]" 1 266 1 16 GLY QA 1 83 LEU H 2.900 . 3.700 6.846 6.303 7.560 3.860 19 20 [-*****************+*] 1 267 1 17 ILE H 1 17 ILE HB 2.600 . 3.200 2.358 2.201 2.719 . 0 0 "[ . 1 . 2]" 1 268 1 17 ILE H 1 17 ILE MG 3.000 . 4.200 3.689 3.627 3.831 . 0 0 "[ . 1 . 2]" 1 269 1 17 ILE H 1 17 ILE QG 2.900 . 4.200 3.309 2.127 3.728 . 0 0 "[ . 1 . 2]" 1 270 1 17 ILE H 1 17 ILE MD 3.000 . 4.200 2.523 2.152 3.352 . 0 0 "[ . 1 . 2]" 1 271 1 17 ILE H 1 18 ALA H 3.200 . 4.000 4.175 4.113 4.256 0.256 8 0 "[ . 1 . 2]" 1 272 1 17 ILE HA 1 18 ALA H 2.300 . 2.900 2.203 2.121 2.271 . 0 0 "[ . 1 . 2]" 1 273 1 17 ILE MG 1 18 ALA H 2.600 . 3.800 3.239 3.091 3.360 . 0 0 "[ . 1 . 2]" 1 274 1 18 ALA H 1 18 ALA MB 2.800 . 3.500 2.279 2.164 2.356 . 0 0 "[ . 1 . 2]" 1 275 1 18 ALA HA 1 19 SER H 2.200 . 2.700 2.207 2.178 2.238 . 0 0 "[ . 1 . 2]" 1 276 1 18 ALA MB 1 19 SER H 2.600 . 3.200 3.286 3.224 3.392 0.192 1 0 "[ . 1 . 2]" 1 277 1 18 ALA H 1 80 ILE H 2.900 . 3.600 9.564 9.163 9.805 6.205 7 20 [**-***+*************] 1 278 1 18 ALA H 1 80 ILE MD 3.400 . 4.800 9.439 9.056 9.828 5.028 7 20 [-*****+*************] 1 279 1 19 SER H 1 19 SER QB 3.000 . 3.700 2.626 2.394 2.976 . 0 0 "[ . 1 . 2]" 1 280 1 19 SER HA 1 20 PHE H 2.200 . 2.800 2.203 2.154 2.265 . 0 0 "[ . 1 . 2]" 1 281 1 19 SER QB 1 20 PHE H 3.000 . 3.700 3.392 2.866 3.773 0.073 5 0 "[ . 1 . 2]" 1 282 1 19 SER HA 1 80 ILE H 3.300 . 4.100 4.896 4.598 5.169 1.069 18 19 "[** ************-*+**]" 1 283 1 20 PHE H 1 20 PHE QD 3.400 . 4.300 2.576 2.263 2.987 . 0 0 "[ . 1 . 2]" 1 284 1 20 PHE HB3 1 21 VAL H 3.100 . 3.800 3.890 3.869 3.918 0.118 2 0 "[ . 1 . 2]" 1 285 1 20 PHE HB2 1 21 VAL H 3.100 . 3.800 2.630 2.563 2.692 . 0 0 "[ . 1 . 2]" 1 286 1 20 PHE H 1 78 LEU H 3.000 . 3.700 8.933 8.636 9.439 5.739 7 20 [******+****-********] 1 287 1 20 PHE QE 1 93 CYS H 3.300 . 4.200 5.699 5.289 6.178 1.978 3 20 [**+*****-***********] 1 288 1 21 VAL H 1 21 VAL HB 2.500 . 3.100 2.518 2.457 2.603 . 0 0 "[ . 1 . 2]" 1 289 1 21 VAL H 1 21 VAL QG 2.600 . 3.800 2.608 2.528 2.745 . 0 0 "[ . 1 . 2]" 1 290 1 21 VAL HA 1 22 CYS H 2.200 . 2.700 2.185 2.156 2.209 . 0 0 "[ . 1 . 2]" 1 291 1 21 VAL QG 1 22 CYS H 2.500 . 3.600 2.866 2.590 3.044 . 0 0 "[ . 1 . 2]" 1 292 1 21 VAL QG 1 76 VAL H 3.000 . 4.200 6.383 6.163 6.949 2.749 7 20 [******+*****-*******] 1 293 1 21 VAL QG 1 77 ASN H 2.600 . 3.800 4.691 4.570 5.156 1.356 2 20 [*+**********-*******] 1 294 1 22 CYS H 1 22 CYS QB 2.900 . 3.600 2.288 2.236 2.418 . 0 0 "[ . 1 . 2]" 1 295 1 22 CYS HA 1 23 GLU H 2.200 . 2.700 2.249 2.204 2.286 . 0 0 "[ . 1 . 2]" 1 296 1 22 CYS H 1 76 VAL H 2.900 . 3.600 9.899 9.324 10.352 6.752 7 20 [**-***+*************] 1 297 1 23 GLU H 1 23 GLU QB 2.800 . 3.500 2.293 2.132 2.469 . 0 0 "[ . 1 . 2]" 1 298 1 23 GLU HA 1 24 TYR H 2.200 . 2.700 2.281 2.187 2.410 . 0 0 "[ . 1 . 2]" 1 299 1 23 GLU QB 1 24 TYR H 3.000 . 3.700 3.156 2.457 3.728 0.028 3 0 "[ . 1 . 2]" 1 300 1 23 GLU QG 1 24 TYR H 3.000 . 3.700 3.125 2.363 3.947 0.247 13 0 "[ . 1 . 2]" 1 301 1 23 GLU HA 1 76 VAL H 3.300 . 4.100 6.234 5.931 6.856 2.756 15 20 [***-**********+*****] 1 302 1 23 GLU QB 1 76 VAL H 3.300 . 4.100 6.011 5.227 7.353 3.253 20 20 [***********-*******+] 1 303 1 24 TYR H 1 24 TYR QD 2.700 . 3.900 2.515 1.996 2.879 . 0 0 "[ . 1 . 2]" 1 304 1 24 TYR H 1 25 ALA H 3.300 . 4.200 4.396 4.372 4.438 0.238 14 0 "[ . 1 . 2]" 1 305 1 24 TYR HA 1 25 ALA H 2.300 . 2.900 2.558 2.404 2.670 . 0 0 "[ . 1 . 2]" 1 306 1 24 TYR QB 1 25 ALA H 2.400 . 3.000 2.448 2.300 2.819 . 0 0 "[ . 1 . 2]" 1 307 1 24 TYR QD 1 25 ALA H 3.200 . 4.100 2.728 2.655 2.867 . 0 0 "[ . 1 . 2]" 1 308 1 24 TYR QE 1 25 ALA H 3.900 . 4.900 4.935 4.909 4.964 0.064 19 0 "[ . 1 . 2]" 1 309 1 24 TYR QD 1 26 SER H 3.100 . 3.900 3.853 3.534 3.968 0.068 17 0 "[ . 1 . 2]" 1 310 1 24 TYR H 1 74 ASN QB 2.900 . 3.600 8.619 6.255 9.417 5.817 9 20 [********+********-**] 1 311 1 25 ALA H 1 25 ALA MB 2.200 . 3.300 2.444 2.370 2.551 . 0 0 "[ . 1 . 2]" 1 312 1 25 ALA HA 1 26 SER H 2.000 . 2.600 2.214 2.191 2.245 . 0 0 "[ . 1 . 2]" 1 313 1 25 ALA MB 1 26 SER H 2.900 . 4.200 3.215 3.081 3.418 . 0 0 "[ . 1 . 2]" 1 314 1 26 SER H 1 26 SER QB 2.600 . 3.300 2.799 2.294 3.151 . 0 0 "[ . 1 . 2]" 1 315 1 29 LYS HA 1 30 ALA H 2.300 . 2.900 2.372 2.196 3.020 0.120 19 0 "[ . 1 . 2]" 1 316 1 30 ALA H 1 30 ALA MB 2.400 . 3.400 2.530 2.239 2.830 . 0 0 "[ . 1 . 2]" 1 317 1 30 ALA HA 1 31 THR H 2.400 . 3.000 2.374 2.206 2.600 . 0 0 "[ . 1 . 2]" 1 318 1 30 ALA MB 1 31 THR H 3.000 . 4.200 2.754 2.182 3.389 . 0 0 "[ . 1 . 2]" 1 319 1 30 ALA MB 1 32 GLU H 3.300 . 4.500 3.014 2.351 3.760 . 0 0 "[ . 1 . 2]" 1 320 1 31 THR H 1 31 THR MG 3.200 . 4.500 2.382 2.145 2.816 . 0 0 "[ . 1 . 2]" 1 321 1 31 THR H 1 32 GLU H 2.600 . 3.200 2.527 2.396 2.753 . 0 0 "[ . 1 . 2]" 1 322 1 32 GLU H 1 32 GLU QG 3.000 . 4.200 2.270 1.978 2.969 . 0 0 "[ . 1 . 2]" 1 323 1 32 GLU HA 1 33 VAL H 2.300 . 2.900 2.308 2.136 2.548 . 0 0 "[ . 1 . 2]" 1 324 1 32 GLU QB 1 98 MET H 3.300 . 4.100 7.296 6.910 7.595 3.495 5 20 [****+***-***********] 1 325 1 32 GLU QB 1 99 TYR H 2.900 . 3.600 6.702 6.409 7.347 3.747 5 20 [-***+***************] 1 326 1 33 VAL H 1 33 VAL HB 2.800 . 3.600 2.678 2.339 3.663 0.063 4 0 "[ . 1 . 2]" 1 327 1 33 VAL H 1 33 VAL QG 3.400 . 4.700 2.572 1.899 2.932 . 0 0 "[ . 1 . 2]" 1 328 1 33 VAL HA 1 34 ARG H 2.400 . 3.000 2.318 2.244 2.387 . 0 0 "[ . 1 . 2]" 1 329 1 33 VAL QG 1 34 ARG H 2.600 . 3.300 3.423 3.202 3.670 0.370 4 0 "[ . 1 . 2]" 1 330 1 33 VAL H 1 53 TYR H 3.300 . 4.200 3.200 2.715 3.657 . 0 0 "[ . 1 . 2]" 1 331 1 34 ARG HA 1 35 VAL H 2.400 . 3.000 2.207 2.166 2.288 . 0 0 "[ . 1 . 2]" 1 332 1 34 ARG QG 1 35 VAL H 3.100 . 3.900 3.071 2.498 3.479 . 0 0 "[ . 1 . 2]" 1 333 1 34 ARG QG 1 51 ALA H 3.500 . 4.400 3.980 3.349 4.424 0.024 20 0 "[ . 1 . 2]" 1 334 1 34 ARG H 1 96 GLU H 3.100 . 3.900 9.452 8.729 9.879 5.979 15 20 [***-**********+*****] 1 335 1 34 ARG QB 1 96 GLU H 2.500 . 3.100 7.910 7.206 8.238 5.138 15 20 [***-**********+*****] 1 336 1 34 ARG H 1 98 MET H 3.700 . 4.600 3.741 3.372 3.945 . 0 0 "[ . 1 . 2]" 1 337 1 34 ARG QB 1 99 TYR H 3.000 . 3.800 4.862 4.636 5.127 1.327 16 20 [***********-***+****] 1 338 1 35 VAL H 1 35 VAL HB 2.800 . 3.600 3.704 3.646 3.777 0.177 16 0 "[ . 1 . 2]" 1 339 1 35 VAL H 1 35 VAL QG 2.800 . 4.000 1.920 1.855 2.047 . 0 0 "[ . 1 . 2]" 1 340 1 35 VAL HA 1 36 THR H 2.300 . 2.800 2.233 2.160 2.425 . 0 0 "[ . 1 . 2]" 1 341 1 35 VAL QG 1 36 THR H 2.800 . 4.000 3.478 3.239 3.594 . 0 0 "[ . 1 . 2]" 1 342 1 35 VAL H 1 51 ALA H 3.100 . 3.800 3.283 2.869 3.759 . 0 0 "[ . 1 . 2]" 1 343 1 35 VAL QG 1 51 ALA H 3.400 . 4.700 2.811 2.276 3.121 . 0 0 "[ . 1 . 2]" 1 344 1 35 VAL H 1 52 THR HA 3.300 . 4.100 2.939 2.221 3.339 . 0 0 "[ . 1 . 2]" 1 345 1 35 VAL HB 1 94 LYS H 3.100 . 3.900 9.766 9.493 10.535 6.635 7 20 [*****-+*************] 1 346 1 36 THR H 1 36 THR HB 3.100 . 3.900 2.694 2.567 2.900 . 0 0 "[ . 1 . 2]" 1 347 1 36 THR HA 1 37 VAL H 2.200 . 2.700 2.249 2.204 2.366 . 0 0 "[ . 1 . 2]" 1 348 1 36 THR MG 1 37 VAL H 2.700 . 3.900 2.384 1.935 2.909 . 0 0 "[ . 1 . 2]" 1 349 1 36 THR HA 1 51 ALA H 3.400 . 4.300 3.713 3.179 4.122 . 0 0 "[ . 1 . 2]" 1 350 1 36 THR H 1 94 LYS H 3.000 2.500 3.800 8.269 7.920 8.945 5.145 7 20 [**-***+*************] 1 351 1 37 VAL H 1 37 VAL HB 2.700 . 3.400 2.427 2.349 2.547 . 0 0 "[ . 1 . 2]" 1 352 1 37 VAL H 1 37 VAL QG 2.400 . 3.600 2.626 2.463 2.791 . 0 0 "[ . 1 . 2]" 1 353 1 37 VAL HA 1 38 LEU H 2.300 . 2.800 2.315 2.278 2.365 . 0 0 "[ . 1 . 2]" 1 354 1 37 VAL HB 1 38 LEU H 3.900 . 4.900 4.292 4.213 4.394 . 0 0 "[ . 1 . 2]" 1 355 1 37 VAL QG 1 38 LEU H 3.000 . 4.200 2.709 2.583 2.935 . 0 0 "[ . 1 . 2]" 1 356 1 37 VAL H 1 49 CYS H 3.200 2.500 4.000 3.051 2.675 3.624 . 0 0 "[ . 1 . 2]" 1 357 1 37 VAL HB 1 49 CYS H 2.800 . 3.500 2.569 1.974 3.085 . 0 0 "[ . 1 . 2]" 1 358 1 37 VAL H 1 50 ALA HA 3.300 . 4.100 3.526 3.085 4.070 . 0 0 "[ . 1 . 2]" 1 359 1 37 VAL QG 1 94 LYS H 3.100 . 4.400 3.196 2.841 3.804 . 0 0 "[ . 1 . 2]" 1 360 1 38 LEU H 1 38 LEU QB 2.500 . 3.200 2.501 2.455 2.590 . 0 0 "[ . 1 . 2]" 1 361 1 38 LEU H 1 38 LEU QD 3.000 . 4.200 3.323 3.136 3.415 . 0 0 "[ . 1 . 2]" 1 362 1 38 LEU HA 1 39 ARG H 2.400 . 3.000 2.394 2.294 2.474 . 0 0 "[ . 1 . 2]" 1 363 1 38 LEU QB 1 39 ARG H 3.200 . 4.000 2.463 2.289 2.735 . 0 0 "[ . 1 . 2]" 1 364 1 38 LEU MD2 1 39 ARG H 2.600 . 3.700 3.315 3.271 3.368 . 0 0 "[ . 1 . 2]" 1 365 1 38 LEU MD2 1 47 GLU H 3.000 . 4.200 3.763 3.658 3.860 . 0 0 "[ . 1 . 2]" 1 366 1 38 LEU HA 1 48 VAL H 3.100 . 3.900 2.740 2.379 3.278 . 0 0 "[ . 1 . 2]" 1 367 1 38 LEU QD 1 48 VAL H 3.400 . 4.800 2.749 2.153 3.154 . 0 0 "[ . 1 . 2]" 1 368 1 38 LEU H 1 92 ILE H 3.100 . 3.900 8.849 8.390 9.490 5.590 20 20 [*************-*****+] 1 369 1 39 ARG H 1 39 ARG QB 2.700 . 3.300 2.425 2.231 2.494 . 0 0 "[ . 1 . 2]" 1 370 1 39 ARG HA 1 40 GLN H 2.400 . 3.000 2.238 2.197 2.368 . 0 0 "[ . 1 . 2]" 1 371 1 39 ARG H 1 46 THR H 2.900 . 3.600 3.365 2.701 3.659 0.059 19 0 "[ . 1 . 2]" 1 372 1 39 ARG H 1 47 GLU HA 3.900 . 4.900 3.632 3.106 4.032 . 0 0 "[ . 1 . 2]" 1 373 1 39 ARG H 1 48 VAL QG 2.500 . 3.600 2.525 2.144 2.966 . 0 0 "[ . 1 . 2]" 1 374 1 39 ARG HA 1 92 ILE H 3.400 . 4.300 4.719 4.233 5.330 1.030 20 7 "[ ** *- 1 ** . +]" 1 375 1 40 GLN H 1 40 GLN QB 2.600 . 3.200 2.274 2.191 2.331 . 0 0 "[ . 1 . 2]" 1 376 1 40 GLN HA 1 41 ALA H 2.200 . 2.700 2.186 2.140 2.263 . 0 0 "[ . 1 . 2]" 1 377 1 40 GLN QB 1 41 ALA H 2.700 . 3.400 3.406 3.221 3.637 0.237 1 0 "[ . 1 . 2]" 1 378 1 40 GLN H 1 90 LEU H 3.500 . 4.400 10.529 9.801 11.434 7.034 5 20 [****+*****-*********] 1 379 1 40 GLN H 1 92 ILE MD 3.200 . 4.500 5.026 3.163 5.509 1.009 20 17 "[ ****** *-* *******+]" 1 380 1 41 ALA H 1 41 ALA MB 2.700 . 3.800 2.377 2.134 2.546 . 0 0 "[ . 1 . 2]" 1 381 1 41 ALA H 1 44 GLN H 3.300 . 4.100 3.924 3.441 4.149 0.049 5 0 "[ . 1 . 2]" 1 382 1 41 ALA H 1 45 VAL QG 2.800 . 4.000 2.189 1.905 2.606 . 0 0 "[ . 1 . 2]" 1 383 1 41 ALA MB 1 46 THR H 3.700 . 5.100 4.601 4.307 4.672 . 0 0 "[ . 1 . 2]" 1 384 1 43 SER H 1 44 GLN H 2.900 . 3.700 2.458 1.912 2.828 . 0 0 "[ . 1 . 2]" 1 385 1 44 GLN H 1 44 GLN QB 2.600 . 3.200 2.613 2.392 2.729 . 0 0 "[ . 1 . 2]" 1 386 1 44 GLN H 1 44 GLN QG 3.100 . 3.900 3.363 2.891 4.136 0.236 3 0 "[ . 1 . 2]" 1 387 1 44 GLN HA 1 45 VAL H 2.000 . 2.500 2.411 2.243 2.555 0.055 6 0 "[ . 1 . 2]" 1 388 1 44 GLN QB 1 45 VAL H 3.200 . 4.000 2.699 2.052 3.657 . 0 0 "[ . 1 . 2]" 1 389 1 44 GLN HB3 1 45 VAL H 3.200 . 4.000 2.794 2.067 4.027 0.027 8 0 "[ . 1 . 2]" 1 390 1 44 GLN QG 1 45 VAL H 3.000 . 3.800 3.464 1.881 4.025 0.225 20 0 "[ . 1 . 2]" 1 391 1 45 VAL H 1 45 VAL HB 2.500 . 3.200 2.572 2.481 2.755 . 0 0 "[ . 1 . 2]" 1 392 1 45 VAL H 1 45 VAL QG 2.700 . 3.800 2.698 2.539 2.904 . 0 0 "[ . 1 . 2]" 1 393 1 45 VAL HA 1 46 THR H 2.200 . 2.700 2.274 2.230 2.379 . 0 0 "[ . 1 . 2]" 1 394 1 45 VAL HB 1 46 THR H 3.300 . 4.100 4.116 3.885 4.211 0.111 14 0 "[ . 1 . 2]" 1 395 1 45 VAL QG 1 46 THR H 2.500 . 3.600 2.422 2.072 2.658 . 0 0 "[ . 1 . 2]" 1 396 1 46 THR H 1 46 THR HB 3.100 . 3.900 3.789 3.753 3.859 . 0 0 "[ . 1 . 2]" 1 397 1 46 THR H 1 46 THR MG 3.200 . 4.600 2.774 2.612 2.939 . 0 0 "[ . 1 . 2]" 1 398 1 46 THR HA 1 47 GLU H 2.400 . 3.000 2.393 2.345 2.451 . 0 0 "[ . 1 . 2]" 1 399 1 46 THR MG 1 47 GLU H 3.100 . 4.400 3.854 3.788 3.926 . 0 0 "[ . 1 . 2]" 1 400 1 47 GLU H 1 47 GLU QB 2.400 . 3.000 2.225 2.200 2.284 . 0 0 "[ . 1 . 2]" 1 401 1 47 GLU HA 1 48 VAL H 2.500 . 3.200 2.330 2.216 2.395 . 0 0 "[ . 1 . 2]" 1 402 1 47 GLU QB 1 48 VAL H 2.600 . 3.300 2.890 2.610 3.453 0.153 14 0 "[ . 1 . 2]" 1 403 1 48 VAL H 1 48 VAL HB 2.600 . 3.200 2.466 2.327 2.631 . 0 0 "[ . 1 . 2]" 1 404 1 48 VAL H 1 48 VAL QG 2.500 . 3.600 2.681 2.527 2.932 . 0 0 "[ . 1 . 2]" 1 405 1 48 VAL H 1 49 CYS H 2.500 . 3.200 2.724 2.218 3.198 . 0 0 "[ . 1 . 2]" 1 406 1 48 VAL HB 1 49 CYS H 2.500 . 3.100 2.025 1.921 2.356 . 0 0 "[ . 1 . 2]" 1 407 1 48 VAL QG 1 49 CYS H 2.500 . 3.600 2.475 1.970 3.043 . 0 0 "[ . 1 . 2]" 1 408 1 49 CYS HA 1 50 ALA H 2.200 . 2.800 2.339 2.223 2.478 . 0 0 "[ . 1 . 2]" 1 409 1 49 CYS QB 1 50 ALA H 2.700 . 3.400 2.920 2.576 3.533 0.133 13 0 "[ . 1 . 2]" 1 410 1 50 ALA H 1 50 ALA MB 2.400 . 3.500 2.625 2.437 2.766 . 0 0 "[ . 1 . 2]" 1 411 1 50 ALA HA 1 51 ALA H 2.300 . 2.900 2.235 2.181 2.370 . 0 0 "[ . 1 . 2]" 1 412 1 50 ALA MB 1 51 ALA H 2.700 . 3.900 3.090 2.666 3.355 . 0 0 "[ . 1 . 2]" 1 413 1 50 ALA H 1 61 PHE HA 2.700 . 3.400 3.439 2.653 3.604 0.204 3 0 "[ . 1 . 2]" 1 414 1 50 ALA H 1 61 PHE QD 3.100 . 3.800 2.465 1.941 3.810 0.010 19 0 "[ . 1 . 2]" 1 415 1 51 ALA H 1 51 ALA MB 3.100 . 4.400 2.771 2.653 2.853 . 0 0 "[ . 1 . 2]" 1 416 1 51 ALA HA 1 52 THR H 2.300 . 2.800 2.384 2.298 2.474 . 0 0 "[ . 1 . 2]" 1 417 1 51 ALA MB 1 52 THR H 2.800 . 4.000 2.820 2.512 3.110 . 0 0 "[ . 1 . 2]" 1 418 1 51 ALA MB 1 59 LEU H 3.600 . 5.000 4.450 3.898 4.733 . 0 0 "[ . 1 . 2]" 1 419 1 51 ALA MB 1 60 THR H 3.000 . 4.200 3.168 1.917 3.930 . 0 0 "[ . 1 . 2]" 1 420 1 52 THR H 1 52 THR HB 2.600 . 3.300 2.699 2.636 2.777 . 0 0 "[ . 1 . 2]" 1 421 1 52 THR H 1 52 THR MG 3.000 . 4.300 3.768 3.713 3.851 . 0 0 "[ . 1 . 2]" 1 422 1 52 THR HA 1 53 TYR H 2.500 . 3.100 2.223 2.196 2.256 . 0 0 "[ . 1 . 2]" 1 423 1 52 THR MG 1 53 TYR H 3.500 . 4.800 2.972 2.612 3.278 . 0 0 "[ . 1 . 2]" 1 424 1 53 TYR H 1 53 TYR QB 3.200 . 3.900 2.325 2.050 2.817 . 0 0 "[ . 1 . 2]" 1 425 1 53 TYR H 1 53 TYR QD 3.200 . 4.000 3.696 2.232 4.182 0.182 16 0 "[ . 1 . 2]" 1 426 1 57 ASN HA 1 58 GLU H 2.400 . 3.000 2.443 2.146 3.396 0.396 3 0 "[ . 1 . 2]" 1 427 1 57 ASN QB 1 58 GLU H 2.200 . 2.800 2.784 2.577 3.094 0.294 8 0 "[ . 1 . 2]" 1 428 1 58 GLU H 1 58 GLU QB 2.500 . 3.100 2.439 2.193 2.949 . 0 0 "[ . 1 . 2]" 1 429 1 58 GLU HA 1 59 LEU H 2.400 . 3.000 2.289 2.192 2.600 . 0 0 "[ . 1 . 2]" 1 430 1 58 GLU QB 1 59 LEU H 3.100 . 3.900 3.514 2.742 3.915 0.015 19 0 "[ . 1 . 2]" 1 431 1 59 LEU H 1 59 LEU HG 3.000 . 3.800 3.111 2.275 4.185 0.385 16 0 "[ . 1 . 2]" 1 432 1 59 LEU HA 1 60 THR H 2.100 . 2.700 2.378 2.205 2.800 0.100 19 0 "[ . 1 . 2]" 1 433 1 60 THR H 1 60 THR HB 2.600 . 3.200 3.528 3.491 3.578 0.378 11 0 "[ . 1 . 2]" 1 434 1 60 THR H 1 60 THR MG 3.000 . 4.300 2.473 2.255 2.805 . 0 0 "[ . 1 . 2]" 1 435 1 63 ASP HA 1 64 ASP H 2.400 . 3.000 2.794 2.196 3.481 0.481 13 0 "[ . 1 . 2]" 1 436 1 63 ASP HA 1 65 SER H 3.200 . 4.000 4.024 3.777 4.258 0.258 7 0 "[ . 1 . 2]" 1 437 1 64 ASP H 1 64 ASP HA 2.000 . 2.500 2.513 2.338 2.927 0.427 12 0 "[ . 1 . 2]" 1 438 1 64 ASP H 1 64 ASP QB 2.800 . 3.500 2.987 2.286 3.289 . 0 0 "[ . 1 . 2]" 1 439 1 64 ASP H 1 65 SER H 2.700 . 3.300 2.777 2.241 2.970 . 0 0 "[ . 1 . 2]" 1 440 1 64 ASP HA 1 65 SER H 2.400 . 3.000 2.854 2.607 3.401 0.401 7 0 "[ . 1 . 2]" 1 441 1 64 ASP HB3 1 65 SER H 3.500 . 4.400 4.316 3.720 4.441 0.041 3 0 "[ . 1 . 2]" 1 442 1 64 ASP HB2 1 65 SER H 3.500 . 4.300 4.131 3.085 4.378 0.078 20 0 "[ . 1 . 2]" 1 443 1 65 SER H 1 65 SER QB 2.600 . 3.200 2.815 2.169 3.295 0.095 7 0 "[ . 1 . 2]" 1 444 1 68 THR H 1 68 THR MG 3.400 . 4.800 3.850 3.710 4.024 . 0 0 "[ . 1 . 2]" 1 445 1 68 THR H 1 79 THR H 3.000 . 3.700 16.331 15.064 17.332 13.632 15 20 [*-************+*****] 1 446 1 70 THR HA 1 71 SER H 2.300 . 2.900 2.307 2.209 2.393 . 0 0 "[ . 1 . 2]" 1 447 1 70 THR HB 1 71 SER H 2.800 . 3.500 4.181 4.080 4.339 0.839 9 20 [********+******-****] 1 448 1 70 THR MG 1 71 SER H 3.800 . 5.200 3.810 3.638 4.033 . 0 0 "[ . 1 . 2]" 1 449 1 70 THR H 1 77 ASN H 3.100 . 3.800 16.297 15.388 16.757 12.957 14 20 [******-******+******] 1 450 1 72 SER H 1 75 GLN H 2.800 . 3.500 10.714 10.379 11.060 7.560 12 20 [***********+-*******] 1 451 1 74 ASN H 1 75 GLN H 3.100 . 3.800 4.342 3.977 4.463 0.663 6 16 "[-***.+ **1******** *]" 1 452 1 74 ASN HA 1 75 GLN H 2.600 . 3.300 2.302 2.210 2.678 . 0 0 "[ . 1 . 2]" 1 453 1 74 ASN QB 1 75 GLN H 3.100 . 3.900 3.265 2.167 3.993 0.093 7 0 "[ . 1 . 2]" 1 454 1 75 GLN H 1 76 VAL H 3.900 . 4.800 4.115 2.610 4.573 . 0 0 "[ . 1 . 2]" 1 455 1 76 VAL HA 1 77 ASN H 2.200 . 2.800 3.197 3.013 3.319 0.519 18 1 "[ . 1 . + 2]" 1 456 1 77 ASN H 1 77 ASN QB 2.800 . 3.400 2.402 2.255 2.928 . 0 0 "[ . 1 . 2]" 1 457 1 77 ASN HA 1 78 LEU H 2.300 . 2.800 2.253 2.224 2.304 . 0 0 "[ . 1 . 2]" 1 458 1 77 ASN QB 1 78 LEU H 3.700 . 4.600 3.469 3.293 3.879 . 0 0 "[ . 1 . 2]" 1 459 1 78 LEU HA 1 79 THR H 2.200 . 2.800 2.208 2.163 2.263 . 0 0 "[ . 1 . 2]" 1 460 1 79 THR HA 1 80 ILE H 2.200 . 2.700 2.230 2.198 2.268 . 0 0 "[ . 1 . 2]" 1 461 1 80 ILE HA 1 81 GLN H 2.300 . 2.900 2.248 2.222 2.285 . 0 0 "[ . 1 . 2]" 1 462 1 81 GLN HA 1 82 GLY H 2.400 . 3.000 2.246 2.207 2.321 . 0 0 "[ . 1 . 2]" 1 463 1 81 GLN HA 1 83 LEU H 3.300 . 4.200 6.223 6.097 6.356 2.156 7 20 [******+***-*********] 1 464 1 82 GLY H 1 83 LEU H 2.700 . 3.400 4.475 4.418 4.534 1.134 2 20 [*+*******-**********] 1 465 1 83 LEU H 1 83 LEU QB 2.700 . 3.400 2.477 2.389 2.541 . 0 0 "[ . 1 . 2]" 1 466 1 83 LEU HA 1 84 ARG H 2.300 . 2.900 2.153 2.136 2.166 . 0 0 "[ . 1 . 2]" 1 467 1 84 ARG H 1 87 ASP QB 2.900 . 3.600 11.020 10.382 11.350 7.750 19 20 [****************-*+*] 1 468 1 85 ALA H 1 86 MET H 3.600 . 4.500 4.469 4.064 4.597 0.097 2 0 "[ . 1 . 2]" 1 469 1 85 ALA HA 1 88 THR H 3.400 . 4.300 6.956 6.577 7.136 2.836 12 20 [**-********+********] 1 470 1 86 MET H 1 86 MET HA 2.200 . 2.800 2.977 2.920 2.998 0.198 2 0 "[ . 1 . 2]" 1 471 1 86 MET H 1 86 MET QB 2.800 . 3.500 2.322 2.170 2.435 . 0 0 "[ . 1 . 2]" 1 472 1 86 MET HA 1 87 ASP H 2.800 . 3.500 2.570 2.402 2.656 . 0 0 "[ . 1 . 2]" 1 473 1 86 MET H 1 87 ASP H 2.800 . 3.500 4.528 4.446 4.652 1.152 8 20 [*******+*-**********] 1 474 1 86 MET HA 1 88 THR H 3.400 . 4.300 4.510 4.054 4.674 0.374 12 0 "[ . 1 . 2]" 1 475 1 87 ASP H 1 87 ASP QB 2.300 . 2.900 2.573 2.449 2.642 . 0 0 "[ . 1 . 2]" 1 476 1 87 ASP H 1 88 THR H 2.500 . 3.100 2.715 2.630 2.807 . 0 0 "[ . 1 . 2]" 1 477 1 88 THR H 1 88 THR HA 2.200 . 2.700 2.863 2.838 2.877 0.177 8 0 "[ . 1 . 2]" 1 478 1 88 THR H 1 89 GLY H 3.500 . 4.400 2.651 2.558 2.749 . 0 0 "[ . 1 . 2]" 1 479 1 88 THR HA 1 89 GLY H 2.200 . 2.800 3.539 3.510 3.551 0.751 18 20 [****************-+**] 1 480 1 89 GLY H 1 112 GLN HA 3.800 . 4.800 20.308 18.839 21.003 16.203 9 20 [******-*+***********] 1 481 1 89 GLY H 1 113 ILE H 3.000 . 3.800 18.566 17.349 19.030 15.230 9 20 [******-*+***********] 1 482 1 90 LEU HA 1 91 TYR H 2.400 . 3.000 2.215 2.180 2.287 . 0 0 "[ . 1 . 2]" 1 483 1 91 TYR H 1 111 THR H 3.600 . 4.500 15.883 15.607 16.071 11.571 17 20 [******-*********+***] 1 484 1 92 ILE H 1 92 ILE MD 3.500 . 4.900 4.140 4.030 4.252 . 0 0 "[ . 1 . 2]" 1 485 1 92 ILE HA 1 93 CYS H 2.500 . 3.100 2.185 2.159 2.223 . 0 0 "[ . 1 . 2]" 1 486 1 92 ILE HA 1 110 GLY H 3.600 . 4.500 15.397 15.051 15.784 11.284 13 20 [**-*********+*******] 1 487 1 93 CYS H 1 93 CYS QB 2.500 . 3.200 2.348 2.250 2.449 . 0 0 "[ . 1 . 2]" 1 488 1 93 CYS HA 1 94 LYS H 2.200 . 2.800 2.258 2.207 2.419 . 0 0 "[ . 1 . 2]" 1 489 1 94 LYS HA 1 95 VAL H 2.300 . 2.900 2.221 2.186 2.265 . 0 0 "[ . 1 . 2]" 1 490 1 95 VAL HA 1 96 GLU H 2.100 . 2.700 2.290 2.222 2.471 . 0 0 "[ . 1 . 2]" 1 491 1 96 GLU HA 1 97 LEU H 2.300 . 2.900 2.296 2.185 2.422 . 0 0 "[ . 1 . 2]" 1 492 1 97 LEU HA 1 98 MET H 2.500 . 3.100 2.232 2.136 2.313 . 0 0 "[ . 1 . 2]" 1 493 1 98 MET H 1 98 MET QG 3.200 . 4.000 2.965 2.672 3.487 . 0 0 "[ . 1 . 2]" 1 494 1 98 MET H 1 99 TYR H 2.500 . 3.200 4.341 4.238 4.396 1.196 12 20 [**-********+********] 1 495 1 99 TYR H 1 99 TYR HB3 3.000 . 3.700 3.531 3.452 3.610 . 0 0 "[ . 1 . 2]" 1 496 1 99 TYR H 1 99 TYR HB2 3.000 . 3.700 2.361 2.103 2.613 . 0 0 "[ . 1 . 2]" 1 497 1 104 TYR HA 1 105 LEU H 2.300 . 2.800 2.607 2.399 2.879 0.079 18 0 "[ . 1 . 2]" 1 498 1 104 TYR QB 1 105 LEU H 2.900 . 3.600 2.666 1.903 4.015 0.415 6 0 "[ . 1 . 2]" 1 499 1 105 LEU H 1 105 LEU QB 2.400 . 3.000 2.301 1.967 3.091 0.091 18 0 "[ . 1 . 2]" 1 500 1 105 LEU HA 1 106 GLY H 2.400 . 3.000 2.215 2.025 2.327 . 0 0 "[ . 1 . 2]" 1 501 1 107 ILE H 1 107 ILE MD 3.100 . 4.400 4.105 3.784 4.805 0.405 3 0 "[ . 1 . 2]" 1 502 1 109 ASN H 1 110 GLY H 2.900 . 3.600 4.411 4.359 4.475 0.875 2 20 [*+*************-****] 1 503 1 110 GLY H 1 111 THR H 3.600 . 4.500 4.507 4.467 4.548 0.048 2 0 "[ . 1 . 2]" 1 504 1 112 GLN H 1 112 GLN QB 2.300 . 2.900 2.218 2.136 2.333 . 0 0 "[ . 1 . 2]" 1 505 1 112 GLN HA 1 113 ILE H 2.300 . 2.900 3.513 3.048 3.567 0.667 12 19 "[****** ****+*****-**]" 1 506 2 1 NAG H1 2 1 NAG HN2 2.600 . 3.300 2.533 2.432 2.790 . 0 0 "[ . 1 . 2]" 1 507 2 1 NAG H2 2 1 NAG HN2 2.500 . 3.100 2.900 2.720 2.960 . 0 0 "[ . 1 . 2]" 1 508 2 1 NAG H3 2 1 NAG HN2 2.500 . 3.100 2.786 2.389 3.154 0.054 18 0 "[ . 1 . 2]" 1 509 1 19 SER QB 3 1 NAG H1 3.000 . 4.000 3.687 2.902 4.167 0.167 16 0 "[ . 1 . 2]" 1 510 1 19 SER QB 3 1 NAG HN2 3.000 . 4.000 2.201 1.927 2.629 . 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 62 _Distance_constraint_stats_list.Viol_count 969 _Distance_constraint_stats_list.Viol_total 123911.648 _Distance_constraint_stats_list.Viol_max 14.746 _Distance_constraint_stats_list.Viol_rms 4.4321 _Distance_constraint_stats_list.Viol_average_all_restraints 4.9964 _Distance_constraint_stats_list.Viol_average_violations_only 6.3938 _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 18 ALA 308.036 4.633 7 20 [**-***+*************] 1 20 PHE 283.847 4.636 7 20 [**-***+*************] 1 22 CYS 359.124 6.166 7 20 [**-***+*************] 1 24 TYR 179.138 4.991 6 20 [***-*+**************] 1 33 VAL 0.582 0.108 2 0 "[ . 1 . 2]" 1 34 ARG 278.282 4.867 15 20 [***-**********+*****] 1 35 VAL 0.295 0.051 8 0 "[ . 1 . 2]" 1 36 THR 227.746 4.081 7 20 [-*****+*************] 1 37 VAL 0.348 0.083 1 0 "[ . 1 . 2]" 1 38 LEU 261.722 4.661 20 20 [**********-********+] 1 39 ARG 0.032 0.017 16 0 "[ . 1 . 2]" 1 40 GLN 205.416 6.228 5 20 [****+*****-*********] 1 41 ALA 0.444 0.089 1 0 "[ . 1 . 2]" 1 44 GLN 0.444 0.089 1 0 "[ . 1 . 2]" 1 46 THR 0.032 0.017 16 0 "[ . 1 . 2]" 1 48 VAL 0.331 0.083 1 0 "[ . 1 . 2]" 1 49 CYS 0.017 0.017 15 0 "[ . 1 . 2]" 1 51 ALA 0.295 0.051 8 0 "[ . 1 . 2]" 1 53 TYR 0.582 0.108 2 0 "[ . 1 . 2]" 1 68 THR 416.500 11.988 15 20 [******-*******+*****] 1 70 THR 865.510 12.217 12 20 [******-****+********] 1 74 ASN 179.138 4.991 6 20 [***-*+**************] 1 76 VAL 359.124 6.166 7 20 [**-***+*************] 1 77 ASN 865.510 12.217 12 20 [******-****+********] 1 78 LEU 283.847 4.636 7 20 [**-***+*************] 1 79 THR 416.500 11.988 15 20 [******-*******+*****] 1 80 ILE 308.036 4.633 7 20 [**-***+*************] 1 89 GLY 981.362 14.746 9 20 [******-*+***********] 1 90 LEU 205.416 6.228 5 20 [****+*****-*********] 1 91 TYR 886.966 12.052 7 20 [******+***-*********] 1 92 ILE 261.722 4.661 20 20 [**********-********+] 1 94 LYS 227.746 4.081 7 20 [-*****+*************] 1 95 VAL 940.235 13.489 1 20 [+**************-****] 1 96 GLU 278.282 4.867 15 20 [***-**********+*****] 1 106 GLY 940.235 13.489 1 20 [+**************-****] 1 111 THR 886.966 12.052 7 20 [******+***-*********] 1 113 ILE 981.362 14.746 9 20 [******-*+***********] 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 95 VAL N 1 106 GLY O 3.000 2.600 3.400 15.410 15.035 15.748 12.348 12 20 [********-**+********] 2 2 1 95 VAL H 1 106 GLY O 2.000 . 2.400 15.443 15.039 15.889 13.489 1 20 [+*******-***********] 2 3 1 95 VAL O 1 106 GLY N 3.000 2.600 3.400 14.038 13.812 14.286 10.886 12 20 [***********+***-****] 2 4 1 95 VAL O 1 106 GLY H 2.000 . 2.400 13.721 13.419 13.962 11.562 19 20 [***************-**+*] 2 5 1 91 TYR N 1 111 THR O 3.000 2.600 3.400 14.235 14.050 14.579 11.179 7 20 [******+**********-**] 2 6 1 91 TYR H 1 111 THR O 2.000 . 2.400 14.046 13.846 14.452 12.052 7 20 [******+******-******] 2 7 1 91 TYR O 1 111 THR N 3.000 2.600 3.400 13.949 13.746 14.203 10.803 17 20 [**********-*****+***] 2 8 1 91 TYR O 1 111 THR H 2.000 . 2.400 13.719 13.477 13.981 11.581 17 20 [**-*************+***] 2 9 1 89 GLY N 1 113 ILE O 3.000 2.600 3.400 16.030 15.402 16.489 13.089 9 20 [******-*+***********] 2 10 1 89 GLY H 1 113 ILE O 2.000 . 2.400 16.751 16.228 17.146 14.746 9 20 [******-*+***********] 2 11 1 89 GLY O 1 113 ILE N 3.000 2.600 3.400 13.626 12.518 14.188 10.788 9 20 [******-*+***********] 2 12 1 89 GLY O 1 113 ILE H 2.000 . 2.400 14.260 13.042 14.793 12.393 9 20 [******-*+***********] 2 13 1 34 ARG N 1 96 GLU O 3.000 2.600 3.400 6.325 5.529 6.635 3.235 5 20 [***-+***************] 2 14 1 34 ARG H 1 96 GLU O 2.000 . 2.400 6.883 6.057 7.267 4.867 15 20 [***-**********+*****] 2 15 1 34 ARG O 1 96 GLU N 3.000 2.600 3.400 6.240 5.563 6.562 3.162 7 20 [***-**+*************] 2 16 1 34 ARG O 1 96 GLU H 2.000 . 2.400 6.066 5.256 6.473 4.073 15 20 [***-**********+*****] 2 17 1 36 THR N 1 94 LYS O 3.000 2.600 3.400 5.877 5.448 6.225 2.825 7 20 [-*****+*************] 2 18 1 36 THR H 1 94 LYS O 2.000 . 2.400 5.517 5.011 5.876 3.476 7 20 [-*****+*************] 2 19 1 36 THR O 1 94 LYS N 3.000 2.600 3.400 5.898 5.540 6.344 2.944 7 20 [-*****+*************] 2 20 1 36 THR O 1 94 LYS H 2.000 . 2.400 5.696 5.382 6.481 4.081 7 20 [**-***+*************] 2 21 1 38 LEU N 1 92 ILE O 3.000 2.600 3.400 6.132 5.619 6.586 3.186 20 20 [**********-********+] 2 22 1 38 LEU H 1 92 ILE O 2.000 . 2.400 5.824 5.317 6.288 3.888 20 20 [**********-********+] 2 23 1 38 LEU O 1 92 ILE N 3.000 2.600 3.400 6.345 5.873 6.795 3.395 5 20 [****+*****-*********] 2 24 1 38 LEU O 1 92 ILE H 2.000 . 2.400 6.385 5.895 7.061 4.661 20 20 [-******************+] 2 25 1 40 GLN N 1 90 LEU O 3.000 2.600 3.400 8.247 7.407 9.190 5.790 5 20 [****+*****-*********] 2 26 1 40 GLN H 1 90 LEU O 2.000 . 2.400 7.824 7.075 8.628 6.228 5 20 [****+*****-*********] 2 27 1 33 VAL O 1 53 TYR N 3.000 2.600 3.400 3.236 2.841 3.431 0.031 2 0 "[ . 1 . 2]" 2 28 1 33 VAL O 1 53 TYR H 2.000 . 2.400 2.321 1.901 2.508 0.108 2 0 "[ . 1 . 2]" 2 29 1 35 VAL N 1 51 ALA O 3.000 2.600 3.400 3.145 2.618 3.390 . 0 0 "[ . 1 . 2]" 2 30 1 35 VAL H 1 51 ALA O 2.000 . 2.400 2.201 1.641 2.451 0.051 8 0 "[ . 1 . 2]" 2 31 1 35 VAL O 1 51 ALA N 3.000 2.600 3.400 3.203 2.865 3.379 . 0 0 "[ . 1 . 2]" 2 32 1 35 VAL O 1 51 ALA H 2.000 . 2.400 2.264 1.951 2.448 0.048 2 0 "[ . 1 . 2]" 2 33 1 37 VAL N 1 49 CYS O 3.000 2.600 3.400 2.870 2.583 3.112 0.017 15 0 "[ . 1 . 2]" 2 34 1 37 VAL H 1 49 CYS O 2.000 . 2.400 1.924 1.610 2.194 . 0 0 "[ . 1 . 2]" 2 35 1 37 VAL O 1 48 VAL N 3.000 2.600 3.400 3.113 2.820 3.338 . 0 0 "[ . 1 . 2]" 2 36 1 37 VAL O 1 48 VAL H 2.000 . 2.400 2.332 2.018 2.483 0.083 1 0 "[ . 1 . 2]" 2 37 1 39 ARG N 1 46 THR O 3.000 2.600 3.400 3.075 2.590 3.304 0.010 13 0 "[ . 1 . 2]" 2 38 1 39 ARG H 1 46 THR O 2.000 . 2.400 2.108 1.637 2.326 . 0 0 "[ . 1 . 2]" 2 39 1 39 ARG O 1 46 THR N 3.000 2.600 3.400 3.103 2.712 3.318 . 0 0 "[ . 1 . 2]" 2 40 1 39 ARG O 1 46 THR H 2.000 . 2.400 2.181 1.768 2.417 0.017 16 0 "[ . 1 . 2]" 2 41 1 41 ALA N 1 44 GLN O 3.000 2.600 3.400 2.908 2.580 3.169 0.020 2 0 "[ . 1 . 2]" 2 42 1 41 ALA H 1 44 GLN O 2.000 . 2.400 2.222 1.690 2.489 0.089 1 0 "[ . 1 . 2]" 2 43 1 24 TYR N 1 74 ASN O 3.000 2.600 3.400 7.841 7.572 8.306 4.906 6 20 [***-*+**************] 2 44 1 24 TYR H 1 74 ASN O 2.000 . 2.400 6.916 6.609 7.391 4.991 6 20 [***-*+**************] 2 45 1 22 CYS O 1 76 VAL N 3.000 2.600 3.400 7.669 7.085 8.169 4.769 7 20 [**-***+*************] 2 46 1 22 CYS O 1 76 VAL H 2.000 . 2.400 8.075 7.456 8.566 6.166 7 20 [******+*********-***] 2 47 1 22 CYS N 1 76 VAL O 3.000 2.600 3.400 6.864 6.510 7.514 4.114 7 20 [**-***+*************] 2 48 1 22 CYS H 1 76 VAL O 2.000 . 2.400 6.948 6.395 7.399 4.999 7 20 [**-***+*************] 2 49 1 20 PHE O 1 78 LEU N 3.000 2.600 3.400 6.604 6.307 7.122 3.722 7 20 [**-***+*************] 2 50 1 20 PHE O 1 78 LEU H 2.000 . 2.400 6.557 6.244 7.036 4.636 7 20 [**-***+*************] 2 51 1 20 PHE N 1 78 LEU O 3.000 2.600 3.400 6.512 6.231 6.958 3.558 7 20 [**-***+*************] 2 52 1 20 PHE H 1 78 LEU O 2.000 . 2.400 6.119 5.775 6.668 4.268 7 20 [*****-+*************] 2 53 1 18 ALA O 1 80 ILE N 3.000 2.600 3.400 6.774 6.391 7.113 3.713 18 20 [**-**************+**] 2 54 1 18 ALA O 1 80 ILE H 2.000 . 2.400 6.718 6.233 6.998 4.598 18 20 [**-**************+**] 2 55 1 18 ALA N 1 80 ILE O 3.000 2.600 3.400 6.779 6.486 7.052 3.652 18 20 [**-**************+**] 2 56 1 18 ALA H 1 80 ILE O 2.000 . 2.400 6.732 6.396 7.033 4.633 7 20 [**-***+*************] 2 57 1 70 THR N 1 77 ASN O 3.000 2.600 3.400 13.517 12.970 13.911 10.511 14 20 [******-******+******] 2 58 1 70 THR H 1 77 ASN O 2.000 . 2.400 13.519 12.611 13.927 11.527 4 20 [***+**-*************] 2 59 1 70 THR O 1 77 ASN N 3.000 2.600 3.400 13.902 12.848 14.631 11.231 2 20 [*+****-*************] 2 60 1 70 THR O 1 77 ASN H 2.000 . 2.400 13.936 12.978 14.617 12.217 12 20 [******-****+********] 2 61 1 68 THR N 1 79 THR O 3.000 2.600 3.400 13.119 12.254 13.830 10.430 15 20 [******-*******+*****] 2 62 1 68 THR H 1 79 THR O 2.000 . 2.400 13.506 12.360 14.388 11.988 15 20 [*******-******+*****] 2 stop_ save_
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