NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
580578 | 2mdi | 19487 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mdi 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 425 _Distance_constraint_stats_list.Viol_count 1062 _Distance_constraint_stats_list.Viol_total 2390.616 _Distance_constraint_stats_list.Viol_max 0.949 _Distance_constraint_stats_list.Viol_rms 0.0824 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0250 _Distance_constraint_stats_list.Viol_average_violations_only 0.1501 _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 2 SER 1.582 0.650 3 2 "[ + . 1 -]" 1 3 ASP 0.779 0.469 10 0 "[ . 1 .]" 1 4 LEU 3.529 0.556 13 1 "[ . 1 + .]" 1 7 PRO 0.880 0.096 3 0 "[ . 1 .]" 1 8 SER 2.064 0.572 15 3 "[ . 1 *- +]" 1 11 ALA 0.000 0.000 . 0 "[ . 1 .]" 1 12 ALA 1.770 0.136 5 0 "[ . 1 .]" 1 13 ALA 1.770 0.136 5 0 "[ . 1 .]" 1 14 THR 0.064 0.064 9 0 "[ . 1 .]" 1 15 ILE 3.573 0.407 1 0 "[ . 1 .]" 1 16 VAL 4.226 0.407 1 0 "[ . 1 .]" 1 17 LEU 2.296 0.397 3 0 "[ . 1 .]" 1 19 PRO 12.751 0.405 12 0 "[ . 1 .]" 1 20 ASN 5.991 0.573 15 1 "[ . 1 +]" 1 21 TRP 4.089 0.794 15 1 "[ . 1 +]" 1 22 LYS 18.372 0.794 15 8 "[ * *** 1**- +]" 1 23 THR 3.613 0.266 5 0 "[ . 1 .]" 1 24 ALA 0.308 0.052 2 0 "[ . 1 .]" 1 25 ARG 19.867 0.949 5 9 "[* * +* * - ***.]" 1 26 ASP 8.655 0.421 6 0 "[ . 1 .]" 1 27 PRO 12.967 0.278 1 0 "[ . 1 .]" 1 28 GLU 4.750 0.879 1 2 "[+- . 1 .]" 1 29 GLY 1.341 0.117 2 0 "[ . 1 .]" 1 30 LYS 0.000 0.000 . 0 "[ . 1 .]" 1 31 ILE 11.880 0.949 5 4 "[ * + * - .]" 1 32 TYR 4.157 0.541 2 1 "[ + . 1 .]" 1 33 TYR 0.000 0.000 . 0 "[ . 1 .]" 1 34 TYR 6.940 0.502 4 1 "[ +. 1 .]" 1 35 HIS 16.871 0.502 4 1 "[ +. 1 .]" 1 36 VAL 4.178 0.556 13 1 "[ . 1 + .]" 1 37 ILE 7.106 0.573 15 1 "[ . 1 +]" 1 38 THR 5.781 0.248 15 0 "[ . 1 .]" 1 39 ARG 5.995 0.941 12 4 "[ * . * 1 + -.]" 1 40 GLN 17.288 0.488 14 0 "[ . 1 .]" 1 41 THR 3.473 0.225 10 0 "[ . 1 .]" 1 42 GLN 10.531 0.691 6 5 "[- .+ *1 **]" 1 43 TRP 6.406 0.691 6 6 "[*- .+ *1 **]" 1 44 ASP 0.512 0.498 5 0 "[ . 1 .]" 1 46 PRO 3.146 0.351 4 0 "[ . 1 .]" 1 47 THR 7.985 0.751 14 1 "[ . 1 +.]" 1 48 TRP 5.255 0.302 6 0 "[ . 1 .]" 1 49 GLU 1.761 0.428 12 0 "[ . 1 .]" 1 50 SER 0.074 0.054 1 0 "[ . 1 .]" 1 51 PRO 2.803 0.188 7 0 "[ . 1 .]" 1 52 GLY 2.198 0.188 7 0 "[ . 1 .]" 1 53 ASP 0.000 0.000 . 0 "[ . 1 .]" 1 54 ASP 0.000 0.000 . 0 "[ . 1 .]" 1 55 ALA 0.000 0.000 . 0 "[ . 1 .]" 1 56 SER 0.000 0.000 . 0 "[ . 1 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 2 SER HA 1 2 SER HB2 2.501 . 3.283 2.791 2.480 3.024 . 0 0 "[ . 1 .]" 1 2 1 2 SER HA 1 22 LYS QE 3.820 . 5.644 4.669 2.832 5.580 . 0 0 "[ . 1 .]" 1 3 1 2 SER HB3 1 22 LYS QE 3.176 . 4.437 3.950 2.662 5.087 0.650 3 2 "[ + . 1 -]" 1 4 1 3 ASP HB2 1 4 LEU H 2.864 . 3.889 3.361 2.493 4.358 0.469 10 0 "[ . 1 .]" 1 5 1 4 LEU H 1 4 LEU HB2 2.282 . 2.933 2.634 2.473 3.166 0.233 13 0 "[ . 1 .]" 1 6 1 4 LEU H 1 4 LEU HG 2.686 . 3.588 3.297 2.847 4.019 0.431 10 0 "[ . 1 .]" 1 7 1 4 LEU HA 1 4 LEU HB2 2.663 . 3.549 2.924 2.318 3.027 . 0 0 "[ . 1 .]" 1 8 1 4 LEU HA 1 4 LEU HB3 2.689 . 3.593 2.589 2.485 2.994 . 0 0 "[ . 1 .]" 1 9 1 4 LEU HA 1 4 LEU HG 2.339 . 3.023 2.998 2.425 3.131 0.108 13 0 "[ . 1 .]" 1 10 1 4 LEU HB2 1 36 VAL HA 2.866 . 3.893 3.694 2.853 4.258 0.365 13 0 "[ . 1 .]" 1 11 1 4 LEU HB2 1 36 VAL MG1 2.230 . 2.852 2.609 1.600 3.408 0.556 13 1 "[ . 1 + .]" 1 12 1 7 PRO HA 1 7 PRO HB3 2.208 . 2.817 2.265 2.257 2.277 . 0 0 "[ . 1 .]" 1 13 1 7 PRO HA 1 7 PRO HG2 3.191 . 4.464 4.082 4.058 4.093 . 0 0 "[ . 1 .]" 1 14 1 7 PRO HA 1 8 SER H 2.346 . 3.034 2.264 2.231 2.291 . 0 0 "[ . 1 .]" 1 15 1 7 PRO HA 1 8 SER HA 3.200 . 4.480 4.455 4.436 4.472 . 0 0 "[ . 1 .]" 1 16 1 7 PRO HA 1 41 THR MG 3.594 . 5.208 3.964 3.772 4.511 . 0 0 "[ . 1 .]" 1 17 1 7 PRO HB2 1 7 PRO HG2 2.027 . 2.540 2.281 2.268 2.299 . 0 0 "[ . 1 .]" 1 18 1 7 PRO HB2 1 8 SER H 2.804 . 3.787 3.250 3.177 3.409 . 0 0 "[ . 1 .]" 1 19 1 7 PRO HB2 1 41 THR HB 2.946 . 4.031 3.200 3.003 3.365 . 0 0 "[ . 1 .]" 1 20 1 7 PRO HB2 1 41 THR MG 2.231 . 2.853 1.774 1.681 2.073 . 0 0 "[ . 1 .]" 1 21 1 7 PRO HB3 1 8 SER H 2.567 . 3.391 3.375 3.260 3.419 0.028 1 0 "[ . 1 .]" 1 22 1 7 PRO HB3 1 41 THR HB 3.150 . 4.391 4.423 4.177 4.487 0.096 3 0 "[ . 1 .]" 1 23 1 7 PRO HB3 1 41 THR MG 2.501 . 3.283 3.195 3.144 3.294 0.011 15 0 "[ . 1 .]" 1 24 1 7 PRO HG2 1 34 TYR HB3 2.781 . 3.748 3.265 2.648 3.798 0.050 5 0 "[ . 1 .]" 1 25 1 7 PRO HG2 1 41 THR HA 3.237 . 4.547 3.635 3.329 3.875 . 0 0 "[ . 1 .]" 1 26 1 7 PRO HG2 1 41 THR MG 2.038 . 2.557 2.453 2.404 2.494 . 0 0 "[ . 1 .]" 1 27 1 8 SER H 1 8 SER HB2 2.628 . 3.491 2.838 2.401 3.571 0.080 9 0 "[ . 1 .]" 1 28 1 8 SER H 1 8 SER HB3 2.345 . 3.032 2.882 2.485 3.604 0.572 15 3 "[ . 1 *- +]" 1 29 1 8 SER HA 1 8 SER HB2 2.471 . 3.234 2.660 2.498 3.040 . 0 0 "[ . 1 .]" 1 30 1 8 SER HA 1 8 SER HB3 2.423 . 3.157 2.745 2.360 3.048 . 0 0 "[ . 1 .]" 1 31 1 11 ALA HA 1 11 ALA MB 1.948 . 2.422 2.132 2.129 2.138 . 0 0 "[ . 1 .]" 1 32 1 11 ALA HA 1 12 ALA H 2.819 . 3.812 3.462 3.436 3.481 . 0 0 "[ . 1 .]" 1 33 1 11 ALA MB 1 12 ALA H 3.116 . 4.330 2.684 2.663 2.751 . 0 0 "[ . 1 .]" 1 34 1 12 ALA H 1 12 ALA MB 2.885 . 3.925 2.220 2.204 2.236 . 0 0 "[ . 1 .]" 1 35 1 12 ALA HA 1 12 ALA MB 1.953 . 2.430 2.121 2.118 2.126 . 0 0 "[ . 1 .]" 1 36 1 12 ALA HA 1 13 ALA H 2.476 . 3.242 3.360 3.343 3.378 0.136 5 0 "[ . 1 .]" 1 37 1 12 ALA HA 1 13 ALA HA 3.450 . 4.938 4.884 4.865 4.898 . 0 0 "[ . 1 .]" 1 38 1 14 THR MG 1 15 ILE H 2.576 . 3.405 2.618 2.501 3.469 0.064 9 0 "[ . 1 .]" 1 39 1 15 ILE H 1 15 ILE HA 2.667 . 3.556 2.756 2.651 2.833 . 0 0 "[ . 1 .]" 1 40 1 15 ILE H 1 15 ILE HB 2.379 . 3.086 2.300 2.207 2.441 . 0 0 "[ . 1 .]" 1 41 1 15 ILE H 1 15 ILE MD 3.028 . 4.174 3.798 3.699 3.920 . 0 0 "[ . 1 .]" 1 42 1 15 ILE H 1 15 ILE MG 3.079 . 4.264 2.406 2.237 2.572 . 0 0 "[ . 1 .]" 1 43 1 15 ILE H 1 16 VAL H 3.095 . 4.292 4.100 3.406 4.460 0.168 9 0 "[ . 1 .]" 1 44 1 15 ILE HA 1 15 ILE HB 2.093 . 2.641 2.537 2.420 2.618 . 0 0 "[ . 1 .]" 1 45 1 15 ILE HA 1 15 ILE MD 2.297 . 2.957 1.945 1.827 2.105 . 0 0 "[ . 1 .]" 1 46 1 15 ILE HB 1 15 ILE MD 2.240 . 2.867 2.336 2.242 2.405 . 0 0 "[ . 1 .]" 1 47 1 15 ILE HB 1 15 ILE HG12 2.013 . 2.520 2.468 2.438 2.487 . 0 0 "[ . 1 .]" 1 48 1 15 ILE HB 1 15 ILE MG 1.958 . 2.437 2.120 2.115 2.124 . 0 0 "[ . 1 .]" 1 49 1 15 ILE HB 1 16 VAL H 2.849 . 3.864 3.574 3.506 3.656 . 0 0 "[ . 1 .]" 1 50 1 15 ILE MD 1 15 ILE HG12 1.937 . 2.406 2.108 2.100 2.114 . 0 0 "[ . 1 .]" 1 51 1 15 ILE HG12 1 15 ILE MG 1.918 . 2.378 2.300 2.285 2.333 . 0 0 "[ . 1 .]" 1 52 1 15 ILE HG12 1 16 VAL H 2.855 . 3.874 3.263 2.883 3.962 0.088 12 0 "[ . 1 .]" 1 53 1 15 ILE MG 1 16 VAL H 2.469 . 3.231 1.875 1.300 2.237 0.407 1 0 "[ . 1 .]" 1 54 1 15 ILE MG 1 40 GLN HE22 2.006 . 2.509 2.027 1.782 2.353 . 0 0 "[ . 1 .]" 1 55 1 16 VAL H 1 16 VAL HB 2.192 . 2.793 2.690 2.546 2.884 0.091 1 0 "[ . 1 .]" 1 56 1 16 VAL H 1 16 VAL MG2 2.007 . 2.511 2.146 1.751 2.559 0.048 14 0 "[ . 1 .]" 1 57 1 16 VAL HA 1 16 VAL HB 2.393 . 3.109 3.019 3.005 3.029 . 0 0 "[ . 1 .]" 1 58 1 16 VAL HA 1 16 VAL MG1 1.947 . 2.421 2.317 2.256 2.354 . 0 0 "[ . 1 .]" 1 59 1 16 VAL HA 1 16 VAL MG2 2.384 . 3.094 2.478 2.355 2.582 . 0 0 "[ . 1 .]" 1 60 1 16 VAL HA 1 17 LEU H 1.830 . 2.248 2.242 2.133 2.386 0.138 5 0 "[ . 1 .]" 1 61 1 16 VAL HA 1 17 LEU QB 2.914 . 3.976 3.853 3.626 4.017 0.041 6 0 "[ . 1 .]" 1 62 1 16 VAL HB 1 16 VAL MG2 2.179 . 2.772 2.124 2.102 2.131 . 0 0 "[ . 1 .]" 1 63 1 16 VAL MG1 1 17 LEU H 1.970 . 2.455 2.108 1.514 2.335 . 0 0 "[ . 1 .]" 1 64 1 17 LEU H 1 17 LEU QB 2.206 . 2.814 2.421 2.311 2.496 . 0 0 "[ . 1 .]" 1 65 1 17 LEU HA 1 17 LEU QB 2.590 . 3.429 2.412 2.304 2.499 . 0 0 "[ . 1 .]" 1 66 1 17 LEU HA 1 17 LEU MD2 2.596 . 3.439 3.022 1.846 3.836 0.397 3 0 "[ . 1 .]" 1 67 1 17 LEU QB 1 17 LEU MD1 2.276 . 2.911 2.126 1.970 2.344 . 0 0 "[ . 1 .]" 1 68 1 17 LEU QB 1 17 LEU MD2 2.469 . 3.231 2.158 2.081 2.277 . 0 0 "[ . 1 .]" 1 69 1 17 LEU QB 1 48 TRP HA 2.354 . 3.046 2.503 1.629 3.170 0.124 7 0 "[ . 1 .]" 1 70 1 17 LEU QB 1 48 TRP QB 2.863 . 3.627 2.327 1.672 3.255 0.166 1 0 "[ . 1 .]" 1 71 1 19 PRO HA 1 19 PRO HB3 2.336 . 3.018 2.301 2.291 2.309 . 0 0 "[ . 1 .]" 1 72 1 19 PRO HA 1 19 PRO HD2 2.705 . 3.620 3.878 3.841 3.889 0.269 11 0 "[ . 1 .]" 1 73 1 19 PRO HA 1 19 PRO HD3 2.958 . 4.051 3.695 3.677 3.734 . 0 0 "[ . 1 .]" 1 74 1 19 PRO HA 1 21 TRP H 2.753 . 3.700 3.442 3.357 3.609 . 0 0 "[ . 1 .]" 1 75 1 19 PRO HB2 1 19 PRO HD2 2.656 . 3.538 2.683 2.638 2.707 . 0 0 "[ . 1 .]" 1 76 1 19 PRO HB2 1 20 ASN H 2.761 . 3.714 2.909 2.784 3.115 . 0 0 "[ . 1 .]" 1 77 1 19 PRO HB3 1 19 PRO HD3 2.744 . 3.685 4.069 4.063 4.090 0.405 12 0 "[ . 1 .]" 1 78 1 19 PRO HB3 1 20 ASN H 2.867 . 3.894 4.103 4.011 4.216 0.322 7 0 "[ . 1 .]" 1 79 1 19 PRO HD2 1 19 PRO HG2 2.309 . 2.976 2.339 2.330 2.345 . 0 0 "[ . 1 .]" 1 80 1 19 PRO HD2 1 20 ASN H 3.620 . 5.258 2.874 2.676 3.143 . 0 0 "[ . 1 .]" 1 81 1 19 PRO HD3 1 19 PRO HG2 2.674 . 3.568 2.646 2.641 2.653 . 0 0 "[ . 1 .]" 1 82 1 19 PRO HD3 1 19 PRO HG3 2.944 . 4.028 2.333 2.327 2.359 . 0 0 "[ . 1 .]" 1 83 1 19 PRO HD3 1 20 ASN H 3.595 . 5.210 3.944 3.823 4.094 . 0 0 "[ . 1 .]" 1 84 1 20 ASN H 1 20 ASN HA 2.280 . 2.930 2.781 2.758 2.803 . 0 0 "[ . 1 .]" 1 85 1 20 ASN H 1 20 ASN HB2 2.865 . 3.891 2.556 2.270 2.862 . 0 0 "[ . 1 .]" 1 86 1 20 ASN H 1 20 ASN HB3 2.787 . 3.758 3.601 3.528 3.640 . 0 0 "[ . 1 .]" 1 87 1 20 ASN H 1 20 ASN HD21 3.528 . 5.084 4.399 3.632 4.679 . 0 0 "[ . 1 .]" 1 88 1 20 ASN H 1 20 ASN HD22 3.300 . 4.661 4.488 4.070 4.719 0.058 14 0 "[ . 1 .]" 1 89 1 20 ASN H 1 21 TRP H 2.662 . 3.548 2.868 2.765 3.023 . 0 0 "[ . 1 .]" 1 90 1 20 ASN HA 1 20 ASN HB2 2.410 . 3.136 3.013 2.989 3.021 . 0 0 "[ . 1 .]" 1 91 1 20 ASN HA 1 20 ASN HB3 2.487 . 3.260 2.471 2.344 2.605 . 0 0 "[ . 1 .]" 1 92 1 20 ASN HA 1 20 ASN HD21 3.300 . 4.661 3.991 3.008 4.454 . 0 0 "[ . 1 .]" 1 93 1 20 ASN HA 1 20 ASN HD22 3.539 . 5.105 4.472 3.935 4.714 . 0 0 "[ . 1 .]" 1 94 1 20 ASN HA 1 21 TRP H 2.628 . 3.491 3.382 3.341 3.426 . 0 0 "[ . 1 .]" 1 95 1 20 ASN HB2 1 20 ASN HD21 2.570 . 3.396 2.809 2.180 3.343 . 0 0 "[ . 1 .]" 1 96 1 20 ASN HB2 1 20 ASN HD22 2.737 . 3.673 3.698 3.446 3.913 0.240 8 0 "[ . 1 .]" 1 97 1 20 ASN HB2 1 21 TRP H 3.055 . 4.222 3.395 3.286 3.553 . 0 0 "[ . 1 .]" 1 98 1 20 ASN HB2 1 36 VAL MG2 2.374 . 3.079 2.666 2.171 3.213 0.134 15 0 "[ . 1 .]" 1 99 1 20 ASN HB2 1 37 ILE MD 2.482 . 3.252 2.576 2.065 3.661 0.409 15 0 "[ . 1 .]" 1 100 1 20 ASN HB3 1 20 ASN HD21 2.463 . 3.221 2.307 2.095 2.943 . 0 0 "[ . 1 .]" 1 101 1 20 ASN HB3 1 20 ASN HD22 2.682 . 3.581 3.488 3.358 3.750 0.169 3 0 "[ . 1 .]" 1 102 1 20 ASN HB3 1 36 VAL MG2 2.505 . 3.290 2.059 1.857 2.346 . 0 0 "[ . 1 .]" 1 103 1 20 ASN HD21 1 37 ILE MD 2.822 . 3.817 1.981 1.254 2.413 0.573 15 1 "[ . 1 +]" 1 104 1 20 ASN HD22 1 37 ILE MD 2.777 . 3.741 2.451 2.139 2.693 . 0 0 "[ . 1 .]" 1 105 1 20 ASN HD22 1 37 ILE HG13 4.231 . 6.468 4.755 4.498 5.135 . 0 0 "[ . 1 .]" 1 106 1 21 TRP H 1 21 TRP HA 2.573 . 3.400 2.856 2.841 2.869 . 0 0 "[ . 1 .]" 1 107 1 21 TRP H 1 21 TRP HB3 2.457 . 3.211 2.471 2.181 3.154 . 0 0 "[ . 1 .]" 1 108 1 21 TRP H 1 22 LYS H 3.115 . 4.328 4.532 4.504 4.559 0.231 12 0 "[ . 1 .]" 1 109 1 21 TRP HA 1 21 TRP HB2 2.603 . 3.450 2.384 2.262 2.824 . 0 0 "[ . 1 .]" 1 110 1 21 TRP HA 1 21 TRP HB3 2.868 . 3.896 2.603 2.467 2.891 . 0 0 "[ . 1 .]" 1 111 1 21 TRP HA 1 22 LYS H 2.389 . 3.102 2.269 2.175 2.356 . 0 0 "[ . 1 .]" 1 112 1 21 TRP HA 1 35 HIS HA 2.520 . 3.314 2.619 2.245 3.030 . 0 0 "[ . 1 .]" 1 113 1 21 TRP HA 1 36 VAL H 2.673 . 3.566 2.901 2.558 3.597 0.031 15 0 "[ . 1 .]" 1 114 1 21 TRP HA 1 36 VAL MG1 3.290 . 4.643 3.223 2.654 4.356 . 0 0 "[ . 1 .]" 1 115 1 21 TRP HB2 1 22 LYS H 2.556 . 3.373 2.770 2.439 4.167 0.794 15 1 "[ . 1 +]" 1 116 1 21 TRP HB3 1 22 LYS H 2.926 . 3.996 3.884 3.173 4.065 0.069 10 0 "[ . 1 .]" 1 117 1 22 LYS H 1 22 LYS HB2 2.670 . 3.561 2.628 2.503 2.691 . 0 0 "[ . 1 .]" 1 118 1 22 LYS H 1 22 LYS HB3 2.745 . 3.687 3.753 3.680 3.789 0.102 14 0 "[ . 1 .]" 1 119 1 22 LYS H 1 22 LYS HG2 2.419 . 3.151 3.076 2.644 3.303 0.152 7 0 "[ . 1 .]" 1 120 1 22 LYS H 1 22 LYS HG3 3.246 . 4.563 4.253 3.987 4.408 . 0 0 "[ . 1 .]" 1 121 1 22 LYS H 1 23 THR H 3.257 . 4.583 4.398 4.363 4.451 . 0 0 "[ . 1 .]" 1 122 1 22 LYS H 1 34 TYR H 2.451 . 3.202 3.057 2.229 3.338 0.136 12 0 "[ . 1 .]" 1 123 1 22 LYS H 1 35 HIS HA 2.769 . 3.728 3.762 3.393 3.935 0.207 3 0 "[ . 1 .]" 1 124 1 22 LYS HA 1 22 LYS HB2 2.394 . 3.111 3.004 2.993 3.012 . 0 0 "[ . 1 .]" 1 125 1 22 LYS HA 1 22 LYS HB3 2.628 . 3.491 2.481 2.397 2.550 . 0 0 "[ . 1 .]" 1 126 1 22 LYS HA 1 22 LYS HD2 2.522 . 3.317 2.189 1.828 3.177 . 0 0 "[ . 1 .]" 1 127 1 22 LYS HA 1 22 LYS HD3 2.258 . 2.896 2.970 1.994 3.495 0.599 5 6 "[ +** 1**- .]" 1 128 1 22 LYS HA 1 22 LYS QE 3.194 . 4.469 3.649 3.061 4.220 . 0 0 "[ . 1 .]" 1 129 1 22 LYS HA 1 23 THR H 2.429 . 3.166 2.425 2.378 2.470 . 0 0 "[ . 1 .]" 1 130 1 22 LYS HB2 1 23 THR H 2.442 . 3.188 3.393 3.328 3.454 0.266 5 0 "[ . 1 .]" 1 131 1 22 LYS HB2 1 34 TYR H 3.362 . 4.775 4.269 3.362 4.734 . 0 0 "[ . 1 .]" 1 132 1 22 LYS HB3 1 22 LYS HD2 2.705 . 3.620 2.521 2.244 2.826 . 0 0 "[ . 1 .]" 1 133 1 22 LYS HB3 1 22 LYS HD3 2.730 . 3.662 3.486 2.820 3.674 0.012 11 0 "[ . 1 .]" 1 134 1 22 LYS HB3 1 22 LYS QE 3.105 . 4.310 2.726 1.866 3.879 0.034 6 0 "[ . 1 .]" 1 135 1 22 LYS HB3 1 22 LYS HG2 2.382 . 3.091 2.996 2.980 3.006 . 0 0 "[ . 1 .]" 1 136 1 22 LYS HB3 1 22 LYS HG3 2.452 . 3.204 2.468 2.401 2.514 . 0 0 "[ . 1 .]" 1 137 1 22 LYS HB3 1 23 THR H 2.655 . 3.536 2.130 2.013 2.292 . 0 0 "[ . 1 .]" 1 138 1 22 LYS HD2 1 23 THR H 3.339 . 4.733 3.260 2.961 3.598 . 0 0 "[ . 1 .]" 1 139 1 22 LYS HD3 1 22 LYS QE 1.802 . 2.208 2.337 2.261 2.424 0.216 5 0 "[ . 1 .]" 1 140 1 22 LYS HD3 1 22 LYS HG2 2.057 . 2.586 2.328 2.213 2.466 . 0 0 "[ . 1 .]" 1 141 1 22 LYS HD3 1 23 THR H 3.310 . 4.679 4.526 3.507 4.829 0.150 11 0 "[ . 1 .]" 1 142 1 22 LYS QE 1 22 LYS HG3 . . 3.082 2.255 2.100 2.758 . 0 0 "[ . 1 .]" 1 143 1 23 THR H 1 23 THR HB 3.028 . 4.174 3.725 3.651 3.797 . 0 0 "[ . 1 .]" 1 144 1 23 THR H 1 23 THR MG 2.494 . 3.271 3.043 2.772 3.186 . 0 0 "[ . 1 .]" 1 145 1 23 THR H 1 24 ALA H 3.303 . 4.667 4.349 4.241 4.426 . 0 0 "[ . 1 .]" 1 146 1 23 THR HA 1 23 THR HB 2.407 . 3.131 2.528 2.433 2.592 . 0 0 "[ . 1 .]" 1 147 1 23 THR HA 1 23 THR MG 2.271 . 2.916 2.204 2.170 2.267 . 0 0 "[ . 1 .]" 1 148 1 23 THR HA 1 24 ALA H 2.853 . 3.870 2.168 2.098 2.235 . 0 0 "[ . 1 .]" 1 149 1 23 THR HA 1 33 TYR HA 2.537 . 3.342 2.585 2.152 2.904 . 0 0 "[ . 1 .]" 1 150 1 23 THR HB 1 23 THR MG 2.199 . 2.803 2.092 2.082 2.104 . 0 0 "[ . 1 .]" 1 151 1 23 THR HB 1 24 ALA H 2.527 . 3.325 3.073 2.719 3.327 0.002 12 0 "[ . 1 .]" 1 152 1 23 THR MG 1 24 ALA H 3.027 . 4.172 3.738 3.456 3.896 . 0 0 "[ . 1 .]" 1 153 1 24 ALA H 1 24 ALA HA 2.590 . 3.429 2.887 2.844 2.929 . 0 0 "[ . 1 .]" 1 154 1 24 ALA H 1 24 ALA MB 2.411 . 3.138 2.745 2.577 2.857 . 0 0 "[ . 1 .]" 1 155 1 24 ALA H 1 32 TYR H 2.684 . 3.585 3.156 2.929 3.439 . 0 0 "[ . 1 .]" 1 156 1 24 ALA H 1 33 TYR HA 3.029 . 4.176 3.637 3.247 3.931 . 0 0 "[ . 1 .]" 1 157 1 24 ALA HA 1 25 ARG H 2.131 . 2.699 2.414 2.264 2.578 . 0 0 "[ . 1 .]" 1 158 1 24 ALA HA 1 25 ARG HA 3.155 . 4.399 4.415 4.368 4.451 0.052 2 0 "[ . 1 .]" 1 159 1 24 ALA MB 1 25 ARG H 2.205 . 2.813 2.397 2.147 2.623 . 0 0 "[ . 1 .]" 1 160 1 24 ALA MB 1 25 ARG HA 3.308 . 4.676 3.900 3.805 3.987 . 0 0 "[ . 1 .]" 1 161 1 24 ALA MB 1 32 TYR H 3.452 . 4.942 4.349 4.020 4.571 . 0 0 "[ . 1 .]" 1 162 1 25 ARG H 1 25 ARG HA 2.753 . 3.701 2.924 2.915 2.938 . 0 0 "[ . 1 .]" 1 163 1 25 ARG H 1 25 ARG HB2 2.177 . 2.769 3.039 2.565 3.532 0.763 13 6 "[- ** * +*.]" 1 164 1 25 ARG H 1 25 ARG HB3 2.659 . 3.543 3.282 2.528 3.795 0.252 12 0 "[ . 1 .]" 1 165 1 25 ARG H 1 25 ARG QG 3.035 . 4.186 3.242 2.108 3.955 . 0 0 "[ . 1 .]" 1 166 1 25 ARG H 1 26 ASP H 3.226 . 4.527 4.383 4.292 4.450 . 0 0 "[ . 1 .]" 1 167 1 25 ARG HA 1 25 ARG HB2 2.515 . 3.306 2.704 2.264 3.010 . 0 0 "[ . 1 .]" 1 168 1 25 ARG HA 1 25 ARG HB3 2.396 . 3.114 2.629 2.226 2.974 . 0 0 "[ . 1 .]" 1 169 1 25 ARG HA 1 25 ARG QG 2.850 . 3.848 2.658 2.354 3.026 . 0 0 "[ . 1 .]" 1 170 1 25 ARG HA 1 26 ASP H 2.366 . 3.066 2.269 2.145 2.375 . 0 0 "[ . 1 .]" 1 171 1 25 ARG HA 1 31 ILE HA 2.642 . 3.514 2.164 1.876 2.417 . 0 0 "[ . 1 .]" 1 172 1 25 ARG HA 1 31 ILE MD 3.121 . 4.338 3.203 2.687 3.775 . 0 0 "[ . 1 .]" 1 173 1 25 ARG HA 1 32 TYR H 2.659 . 3.543 3.041 2.656 3.550 0.007 14 0 "[ . 1 .]" 1 174 1 25 ARG HB2 1 25 ARG HD3 2.366 . 3.066 2.948 2.331 3.745 0.679 10 3 "[ * + - .]" 1 175 1 25 ARG HB2 1 26 ASP H 2.828 . 3.828 3.653 2.951 3.889 0.061 3 0 "[ . 1 .]" 1 176 1 25 ARG HB2 1 31 ILE HA 2.638 . 3.508 3.249 2.004 4.415 0.907 8 2 "[ - . + 1 .]" 1 177 1 25 ARG HB3 1 25 ARG HD3 2.632 . 3.498 2.951 2.386 3.694 0.196 4 0 "[ . 1 .]" 1 178 1 25 ARG HB3 1 26 ASP H 2.748 . 3.692 3.282 2.615 4.113 0.421 6 0 "[ . 1 .]" 1 179 1 25 ARG HB3 1 31 ILE HA 2.612 . 3.465 3.254 2.139 3.822 0.357 1 0 "[ . 1 .]" 1 180 1 25 ARG HD3 1 25 ARG QG 2.139 . 2.711 2.318 2.162 2.386 . 0 0 "[ . 1 .]" 1 181 1 25 ARG HD3 1 31 ILE MD 2.908 . 3.965 3.699 2.720 4.914 0.949 5 2 "[ + - .]" 1 182 1 25 ARG QG 1 31 ILE HA 2.587 . 3.424 2.472 1.654 3.358 0.096 9 0 "[ . 1 .]" 1 183 1 26 ASP H 1 26 ASP HB2 2.903 . 3.956 2.620 2.344 3.700 . 0 0 "[ . 1 .]" 1 184 1 26 ASP H 1 27 PRO HD2 3.411 . 4.866 4.612 4.548 4.714 . 0 0 "[ . 1 .]" 1 185 1 26 ASP H 1 29 GLY H 3.358 . 4.767 4.806 4.676 4.884 0.117 2 0 "[ . 1 .]" 1 186 1 26 ASP H 1 30 LYS H 3.099 . 4.300 3.342 3.052 3.625 . 0 0 "[ . 1 .]" 1 187 1 26 ASP H 1 31 ILE HA 4.022 . 6.044 3.693 3.545 3.938 . 0 0 "[ . 1 .]" 1 188 1 26 ASP HA 1 26 ASP HB2 2.461 . 3.218 2.940 2.348 3.031 . 0 0 "[ . 1 .]" 1 189 1 26 ASP HA 1 26 ASP HB3 2.478 . 3.245 2.524 2.416 2.629 . 0 0 "[ . 1 .]" 1 190 1 26 ASP HA 1 27 PRO HA 2.987 . 4.102 4.331 4.251 4.380 0.278 1 0 "[ . 1 .]" 1 191 1 26 ASP HA 1 27 PRO HD2 2.548 . 3.360 2.363 2.144 3.038 . 0 0 "[ . 1 .]" 1 192 1 26 ASP HA 1 27 PRO HD3 2.564 . 3.386 2.763 2.552 2.872 . 0 0 "[ . 1 .]" 1 193 1 26 ASP HB2 1 27 PRO HG2 3.034 . 4.185 4.229 3.585 4.350 0.165 9 0 "[ . 1 .]" 1 194 1 26 ASP HB3 1 27 PRO HD2 2.476 . 3.242 1.962 1.693 3.265 0.023 13 0 "[ . 1 .]" 1 195 1 26 ASP HB3 1 27 PRO HD3 2.770 . 3.729 3.491 3.365 3.971 0.242 13 0 "[ . 1 .]" 1 196 1 27 PRO HA 1 27 PRO HB3 2.151 . 2.729 2.263 2.247 2.287 . 0 0 "[ . 1 .]" 1 197 1 27 PRO HA 1 27 PRO HD2 2.837 . 3.843 3.961 3.905 4.012 0.169 10 0 "[ . 1 .]" 1 198 1 27 PRO HA 1 27 PRO HD3 2.638 . 3.508 3.160 2.966 3.575 0.067 13 0 "[ . 1 .]" 1 199 1 27 PRO HA 1 28 GLU H 2.802 . 3.783 3.522 3.466 3.560 . 0 0 "[ . 1 .]" 1 200 1 27 PRO HA 1 29 GLY H 2.943 . 4.025 3.780 3.632 3.895 . 0 0 "[ . 1 .]" 1 201 1 27 PRO HB3 1 27 PRO HD2 2.753 . 3.701 3.844 3.788 3.941 0.240 12 0 "[ . 1 .]" 1 202 1 27 PRO HB3 1 27 PRO HD3 2.941 . 4.022 2.880 2.767 3.234 . 0 0 "[ . 1 .]" 1 203 1 27 PRO HB3 1 27 PRO HG2 2.160 . 2.743 2.961 2.950 2.968 0.225 1 0 "[ . 1 .]" 1 204 1 27 PRO HD2 1 27 PRO HG2 2.034 . 2.551 2.319 2.229 2.341 . 0 0 "[ . 1 .]" 1 205 1 27 PRO HD2 1 28 GLU H 2.916 . 3.979 3.307 2.655 3.651 . 0 0 "[ . 1 .]" 1 206 1 27 PRO HD3 1 27 PRO HG2 2.527 . 3.325 2.994 2.945 3.006 . 0 0 "[ . 1 .]" 1 207 1 27 PRO HG2 1 28 GLU H 2.188 . 2.787 2.632 2.407 2.878 0.091 13 0 "[ . 1 .]" 1 208 1 28 GLU H 1 28 GLU HA 2.503 . 3.286 2.904 2.897 2.916 . 0 0 "[ . 1 .]" 1 209 1 28 GLU H 1 28 GLU HB2 2.030 . 2.545 2.479 2.374 2.596 0.051 11 0 "[ . 1 .]" 1 210 1 28 GLU H 1 28 GLU HG2 2.391 . 3.105 2.944 2.385 3.984 0.879 1 2 "[+- . 1 .]" 1 211 1 28 GLU H 1 29 GLY H 2.349 . 3.039 3.078 3.021 3.121 0.082 3 0 "[ . 1 .]" 1 212 1 28 GLU H 1 30 LYS H 3.300 . 4.661 3.694 3.511 3.871 . 0 0 "[ . 1 .]" 1 213 1 28 GLU HA 1 28 GLU HB2 2.384 . 3.094 3.012 3.007 3.020 . 0 0 "[ . 1 .]" 1 214 1 28 GLU HA 1 28 GLU HG2 2.095 . 2.644 2.738 2.552 2.887 0.243 13 0 "[ . 1 .]" 1 215 1 28 GLU HA 1 29 GLY H 2.701 . 3.613 2.792 2.742 2.868 . 0 0 "[ . 1 .]" 1 216 1 28 GLU HA 1 30 LYS H 3.281 . 4.626 4.464 4.366 4.624 . 0 0 "[ . 1 .]" 1 217 1 28 GLU HB2 1 29 GLY H 3.189 . 4.460 4.200 4.147 4.257 . 0 0 "[ . 1 .]" 1 218 1 29 GLY H 1 29 GLY HA2 2.425 . 3.160 2.279 2.269 2.289 . 0 0 "[ . 1 .]" 1 219 1 29 GLY H 1 30 LYS H 2.532 . 3.333 2.911 2.756 3.015 . 0 0 "[ . 1 .]" 1 220 1 29 GLY HA2 1 30 LYS H 2.808 . 3.793 3.218 3.058 3.308 . 0 0 "[ . 1 .]" 1 221 1 30 LYS H 1 31 ILE H 3.595 . 5.211 4.534 4.482 4.610 . 0 0 "[ . 1 .]" 1 222 1 31 ILE H 1 31 ILE HA 2.774 . 3.736 2.955 2.944 2.964 . 0 0 "[ . 1 .]" 1 223 1 31 ILE H 1 31 ILE HB 2.449 . 3.199 3.052 2.897 3.223 0.024 3 0 "[ . 1 .]" 1 224 1 31 ILE H 1 32 TYR H 3.457 . 4.951 4.492 4.430 4.536 . 0 0 "[ . 1 .]" 1 225 1 31 ILE HA 1 31 ILE HB 2.582 . 3.415 2.419 2.377 2.486 . 0 0 "[ . 1 .]" 1 226 1 31 ILE HA 1 31 ILE MD 2.291 . 2.947 2.363 2.011 2.887 . 0 0 "[ . 1 .]" 1 227 1 31 ILE HA 1 31 ILE HG12 2.705 . 3.620 3.755 3.713 3.798 0.178 12 0 "[ . 1 .]" 1 228 1 31 ILE HA 1 32 TYR H 2.753 . 3.701 2.260 2.239 2.284 . 0 0 "[ . 1 .]" 1 229 1 31 ILE HB 1 31 ILE MD 2.363 . 3.061 2.333 2.200 2.502 . 0 0 "[ . 1 .]" 1 230 1 31 ILE HB 1 31 ILE HG12 2.667 . 3.556 2.594 2.420 2.808 . 0 0 "[ . 1 .]" 1 231 1 31 ILE HB 1 31 ILE HG13 2.535 . 3.338 2.968 2.869 3.015 . 0 0 "[ . 1 .]" 1 232 1 31 ILE HB 1 31 ILE MG 2.047 . 2.571 2.106 2.072 2.127 . 0 0 "[ . 1 .]" 1 233 1 31 ILE HB 1 32 TYR H 3.322 . 4.701 4.064 3.988 4.175 . 0 0 "[ . 1 .]" 1 234 1 31 ILE MD 1 31 ILE HG12 2.272 . 2.917 2.104 2.096 2.112 . 0 0 "[ . 1 .]" 1 235 1 31 ILE MD 1 31 ILE HG13 1.899 . 2.350 2.111 2.104 2.120 . 0 0 "[ . 1 .]" 1 236 1 31 ILE HG12 1 31 ILE MG 1.840 . 2.263 2.181 2.119 2.330 0.067 6 0 "[ . 1 .]" 1 237 1 31 ILE HG12 1 32 TYR H 2.825 . 3.823 3.949 3.828 4.044 0.221 1 0 "[ . 1 .]" 1 238 1 31 ILE HG13 1 32 TYR H 2.806 . 3.790 2.419 2.135 2.860 . 0 0 "[ . 1 .]" 1 239 1 32 TYR H 1 32 TYR HB3 3.093 . 4.288 3.628 3.318 3.891 . 0 0 "[ . 1 .]" 1 240 1 32 TYR HA 1 32 TYR HB2 2.763 . 3.717 2.743 2.445 3.032 . 0 0 "[ . 1 .]" 1 241 1 32 TYR HA 1 43 TRP HA 2.465 . 3.224 2.888 2.230 3.331 0.107 5 0 "[ . 1 .]" 1 242 1 32 TYR HB2 1 33 TYR H 2.682 . 3.581 2.627 1.992 3.487 . 0 0 "[ . 1 .]" 1 243 1 32 TYR HB2 1 43 TRP HA 3.480 . 4.994 4.113 2.135 5.535 0.541 2 1 "[ + . 1 .]" 1 244 1 33 TYR H 1 33 TYR HA 2.775 . 3.738 2.942 2.929 2.955 . 0 0 "[ . 1 .]" 1 245 1 33 TYR H 1 33 TYR QB 2.672 . 3.565 2.590 2.396 2.879 . 0 0 "[ . 1 .]" 1 246 1 33 TYR H 1 34 TYR H 3.609 . 5.237 4.414 4.285 4.488 . 0 0 "[ . 1 .]" 1 247 1 33 TYR H 1 42 GLN H 3.182 . 4.447 2.949 2.403 3.334 . 0 0 "[ . 1 .]" 1 248 1 33 TYR HA 1 33 TYR QB 2.600 . 3.434 2.336 2.209 2.406 . 0 0 "[ . 1 .]" 1 249 1 33 TYR HA 1 34 TYR H 2.361 . 3.058 2.271 2.220 2.342 . 0 0 "[ . 1 .]" 1 250 1 33 TYR QB 1 34 TYR H 2.903 . 3.418 2.918 2.742 3.077 . 0 0 "[ . 1 .]" 1 251 1 33 TYR QB 1 42 GLN H 2.542 . 3.350 2.572 2.084 3.313 . 0 0 "[ . 1 .]" 1 252 1 34 TYR H 1 35 HIS H 3.481 . 4.996 4.335 4.271 4.405 . 0 0 "[ . 1 .]" 1 253 1 34 TYR HA 1 34 TYR HB3 2.203 . 2.809 2.391 2.335 2.458 . 0 0 "[ . 1 .]" 1 254 1 34 TYR HA 1 35 HIS H 2.425 . 3.160 2.145 2.100 2.175 . 0 0 "[ . 1 .]" 1 255 1 34 TYR HA 1 35 HIS HA 3.015 . 4.151 4.322 4.277 4.382 0.231 15 0 "[ . 1 .]" 1 256 1 34 TYR HA 1 41 THR HA 2.066 . 2.599 2.209 2.036 2.631 0.032 3 0 "[ . 1 .]" 1 257 1 34 TYR HA 1 41 THR HB 2.659 . 3.543 2.827 2.644 3.059 . 0 0 "[ . 1 .]" 1 258 1 34 TYR HA 1 42 GLN H 3.070 . 4.248 3.740 3.534 4.143 . 0 0 "[ . 1 .]" 1 259 1 34 TYR HB3 1 35 HIS H 2.676 . 3.571 3.744 3.131 4.073 0.502 4 1 "[ +. 1 .]" 1 260 1 35 HIS H 1 35 HIS HA 2.830 . 3.831 2.932 2.915 2.949 . 0 0 "[ . 1 .]" 1 261 1 35 HIS H 1 35 HIS HB2 2.625 . 3.486 2.543 2.399 2.805 . 0 0 "[ . 1 .]" 1 262 1 35 HIS H 1 35 HIS HB3 2.626 . 3.488 3.408 2.688 3.679 0.191 14 0 "[ . 1 .]" 1 263 1 35 HIS H 1 36 VAL H 3.834 . 5.671 4.358 4.265 4.507 . 0 0 "[ . 1 .]" 1 264 1 35 HIS H 1 40 GLN H 2.085 . 2.629 2.791 2.744 2.874 0.245 5 0 "[ . 1 .]" 1 265 1 35 HIS H 1 41 THR HA 2.493 . 3.270 3.291 3.179 3.404 0.134 10 0 "[ . 1 .]" 1 266 1 35 HIS HA 1 35 HIS HB2 2.625 . 3.486 2.923 2.566 3.044 . 0 0 "[ . 1 .]" 1 267 1 35 HIS HA 1 35 HIS HB3 2.487 . 3.260 2.610 2.423 3.031 . 0 0 "[ . 1 .]" 1 268 1 35 HIS HA 1 36 VAL H 2.221 . 2.838 2.125 2.054 2.225 . 0 0 "[ . 1 .]" 1 269 1 35 HIS HA 1 36 VAL HA 3.190 . 4.462 4.296 4.224 4.364 . 0 0 "[ . 1 .]" 1 270 1 35 HIS HA 1 36 VAL MG2 2.396 . 3.114 3.241 3.180 3.281 0.167 8 0 "[ . 1 .]" 1 271 1 35 HIS HB2 1 38 THR H 3.253 . 4.576 4.010 3.393 4.824 0.248 15 0 "[ . 1 .]" 1 272 1 35 HIS HB2 1 40 GLN HG3 3.138 . 4.369 3.512 3.012 4.464 0.095 7 0 "[ . 1 .]" 1 273 1 35 HIS HB3 1 38 THR H 2.735 . 3.670 3.149 2.806 3.436 . 0 0 "[ . 1 .]" 1 274 1 35 HIS HB3 1 39 ARG H 3.116 . 4.330 3.722 3.209 4.261 . 0 0 "[ . 1 .]" 1 275 1 35 HIS HB3 1 40 GLN H 2.489 . 3.263 3.120 1.853 3.751 0.488 14 0 "[ . 1 .]" 1 276 1 36 VAL H 1 36 VAL HA 2.678 . 3.574 2.833 2.811 2.885 . 0 0 "[ . 1 .]" 1 277 1 36 VAL H 1 36 VAL HB 2.594 . 3.435 3.505 3.489 3.527 0.092 5 0 "[ . 1 .]" 1 278 1 36 VAL H 1 36 VAL MG1 2.491 . 3.267 2.536 2.387 2.937 . 0 0 "[ . 1 .]" 1 279 1 36 VAL H 1 37 ILE H 2.715 . 3.637 2.682 2.551 2.739 . 0 0 "[ . 1 .]" 1 280 1 36 VAL H 1 38 THR H 3.471 . 4.977 4.419 4.106 4.541 . 0 0 "[ . 1 .]" 1 281 1 36 VAL HA 1 36 VAL HB 2.288 . 2.943 2.564 2.536 2.640 . 0 0 "[ . 1 .]" 1 282 1 36 VAL HA 1 36 VAL MG1 2.520 . 3.314 2.112 2.043 2.216 . 0 0 "[ . 1 .]" 1 283 1 36 VAL HA 1 37 ILE H 3.081 . 4.267 3.585 3.569 3.616 . 0 0 "[ . 1 .]" 1 284 1 36 VAL HA 1 39 ARG HA 3.568 . 5.159 3.943 3.461 4.607 . 0 0 "[ . 1 .]" 1 285 1 37 ILE H 1 37 ILE HA 2.473 . 3.238 2.819 2.803 2.829 . 0 0 "[ . 1 .]" 1 286 1 37 ILE H 1 37 ILE HB 2.295 . 2.953 2.354 2.308 2.387 . 0 0 "[ . 1 .]" 1 287 1 37 ILE H 1 37 ILE MD 2.573 . 3.400 2.045 1.848 2.141 . 0 0 "[ . 1 .]" 1 288 1 37 ILE H 1 37 ILE HG13 2.573 . 3.400 3.510 3.464 3.533 0.133 13 0 "[ . 1 .]" 1 289 1 37 ILE H 1 39 ARG H 3.161 . 4.410 3.872 3.678 4.073 . 0 0 "[ . 1 .]" 1 290 1 37 ILE HA 1 37 ILE HB 2.609 . 3.460 2.998 2.989 3.006 . 0 0 "[ . 1 .]" 1 291 1 37 ILE HA 1 37 ILE MD 2.236 . 2.861 2.897 2.849 2.954 0.093 7 0 "[ . 1 .]" 1 292 1 37 ILE HA 1 37 ILE HG13 2.051 . 2.577 2.163 2.078 2.212 . 0 0 "[ . 1 .]" 1 293 1 37 ILE HA 1 38 THR H 2.978 . 4.087 3.518 3.491 3.535 . 0 0 "[ . 1 .]" 1 294 1 37 ILE HB 1 37 ILE MD 2.274 . 2.920 2.269 2.223 2.357 . 0 0 "[ . 1 .]" 1 295 1 37 ILE HB 1 37 ILE HG12 2.618 . 3.475 2.598 2.580 2.625 . 0 0 "[ . 1 .]" 1 296 1 37 ILE HB 1 37 ILE HG13 2.615 . 3.470 2.972 2.966 2.982 . 0 0 "[ . 1 .]" 1 297 1 37 ILE HB 1 38 THR H 2.444 . 3.191 2.409 2.329 2.544 . 0 0 "[ . 1 .]" 1 298 1 37 ILE HB 1 38 THR HA 3.129 . 4.353 4.405 4.358 4.459 0.106 13 0 "[ . 1 .]" 1 299 1 37 ILE MD 1 37 ILE HG13 1.961 . 2.442 2.094 2.077 2.102 . 0 0 "[ . 1 .]" 1 300 1 37 ILE HG13 1 38 THR H 3.229 . 4.533 4.732 4.710 4.776 0.243 15 0 "[ . 1 .]" 1 301 1 38 THR H 1 38 THR HA 2.598 . 3.442 2.853 2.832 2.877 . 0 0 "[ . 1 .]" 1 302 1 38 THR H 1 38 THR HB 2.986 . 4.100 3.555 3.530 3.585 . 0 0 "[ . 1 .]" 1 303 1 38 THR H 1 38 THR MG 1.994 . 2.491 2.527 2.498 2.565 0.074 1 0 "[ . 1 .]" 1 304 1 38 THR H 1 39 ARG H 2.500 . 3.281 2.506 2.464 2.559 . 0 0 "[ . 1 .]" 1 305 1 38 THR H 1 40 GLN H 3.212 . 4.502 4.182 4.041 4.388 . 0 0 "[ . 1 .]" 1 306 1 38 THR HA 1 38 THR HB 2.140 . 2.712 2.552 2.532 2.569 . 0 0 "[ . 1 .]" 1 307 1 38 THR HA 1 38 THR MG 2.117 . 2.677 2.239 2.209 2.266 . 0 0 "[ . 1 .]" 1 308 1 38 THR HA 1 39 ARG H 2.705 . 3.620 3.395 3.382 3.414 . 0 0 "[ . 1 .]" 1 309 1 38 THR HB 1 40 GLN H 3.003 . 4.130 4.185 4.145 4.244 0.114 4 0 "[ . 1 .]" 1 310 1 38 THR HB 1 40 GLN HG2 3.047 . 4.207 3.329 3.202 3.498 . 0 0 "[ . 1 .]" 1 311 1 38 THR HB 1 40 GLN HG3 2.928 . 4.000 2.160 2.069 2.297 . 0 0 "[ . 1 .]" 1 312 1 39 ARG H 1 39 ARG HA 2.318 . 2.990 2.258 2.246 2.272 . 0 0 "[ . 1 .]" 1 313 1 39 ARG H 1 39 ARG HD2 2.632 . 3.498 2.995 2.314 3.963 0.465 2 0 "[ . 1 .]" 1 314 1 39 ARG H 1 40 GLN H 2.579 . 3.410 2.708 2.622 2.803 . 0 0 "[ . 1 .]" 1 315 1 39 ARG HA 1 39 ARG QB 2.452 . 2.676 2.449 2.367 2.521 . 0 0 "[ . 1 .]" 1 316 1 39 ARG HA 1 39 ARG HD2 2.412 . 3.139 2.586 1.781 3.635 0.496 2 0 "[ . 1 .]" 1 317 1 39 ARG HA 1 39 ARG HG3 2.169 . 2.757 2.635 2.268 3.698 0.941 12 3 "[ . * 1 + -.]" 1 318 1 39 ARG HA 1 40 GLN H 2.753 . 3.700 2.657 2.594 2.732 . 0 0 "[ . 1 .]" 1 319 1 39 ARG QB 1 39 ARG HD2 . . 2.512 2.623 2.449 3.434 0.922 2 1 "[ + . 1 .]" 1 320 1 39 ARG QB 1 39 ARG HG2 2.469 . 3.099 2.190 2.132 2.374 . 0 0 "[ . 1 .]" 1 321 1 40 GLN H 1 40 GLN HA 2.532 . 3.334 2.935 2.931 2.941 . 0 0 "[ . 1 .]" 1 322 1 40 GLN H 1 40 GLN HB2 1.932 . 2.399 2.548 2.517 2.597 0.198 14 0 "[ . 1 .]" 1 323 1 40 GLN H 1 40 GLN HG2 2.748 . 3.692 3.807 3.722 3.883 0.191 9 0 "[ . 1 .]" 1 324 1 40 GLN H 1 40 GLN HG3 2.579 . 3.410 2.633 2.557 2.688 . 0 0 "[ . 1 .]" 1 325 1 40 GLN HA 1 40 GLN HB2 2.230 . 2.852 2.986 2.978 2.992 0.140 6 0 "[ . 1 .]" 1 326 1 40 GLN HA 1 40 GLN HB3 2.087 . 2.631 2.431 2.408 2.450 . 0 0 "[ . 1 .]" 1 327 1 40 GLN HA 1 40 GLN HG2 2.491 . 3.267 2.654 2.593 2.721 . 0 0 "[ . 1 .]" 1 328 1 40 GLN HA 1 40 GLN HG3 2.372 . 3.076 3.101 3.004 3.188 0.112 14 0 "[ . 1 .]" 1 329 1 40 GLN HA 1 41 THR H 2.005 . 2.507 2.409 2.345 2.518 0.011 6 0 "[ . 1 .]" 1 330 1 40 GLN HB2 1 40 GLN HG2 2.138 . 2.709 2.958 2.951 2.962 0.253 1 0 "[ . 1 .]" 1 331 1 40 GLN HB2 1 41 THR H 2.600 . 3.445 3.513 3.387 3.611 0.166 10 0 "[ . 1 .]" 1 332 1 40 GLN HB3 1 40 GLN HE21 2.978 . 4.087 3.728 2.875 4.057 . 0 0 "[ . 1 .]" 1 333 1 40 GLN HB3 1 40 GLN HE22 3.212 . 4.502 4.306 3.881 4.472 . 0 0 "[ . 1 .]" 1 334 1 40 GLN HB3 1 40 GLN HG2 1.915 . 2.373 2.385 2.359 2.413 0.040 14 0 "[ . 1 .]" 1 335 1 40 GLN HB3 1 41 THR H 2.386 . 3.097 2.490 2.353 2.662 . 0 0 "[ . 1 .]" 1 336 1 40 GLN HE21 1 40 GLN HG2 2.598 . 3.442 2.181 2.107 2.223 . 0 0 "[ . 1 .]" 1 337 1 40 GLN HE21 1 40 GLN HG3 2.836 . 3.841 3.032 2.869 3.419 . 0 0 "[ . 1 .]" 1 338 1 40 GLN HE22 1 40 GLN HG3 2.861 . 3.884 3.823 3.749 3.999 0.115 15 0 "[ . 1 .]" 1 339 1 40 GLN HG2 1 41 THR H 3.116 . 4.330 4.230 4.123 4.352 0.022 10 0 "[ . 1 .]" 1 340 1 41 THR H 1 41 THR HA 2.782 . 3.750 2.870 2.855 2.886 . 0 0 "[ . 1 .]" 1 341 1 41 THR H 1 41 THR HB 3.290 . 4.643 3.608 3.562 3.656 . 0 0 "[ . 1 .]" 1 342 1 41 THR H 1 41 THR MG 2.649 . 3.526 2.358 2.278 2.416 . 0 0 "[ . 1 .]" 1 343 1 41 THR H 1 42 GLN H 3.496 . 5.024 4.251 4.037 4.359 . 0 0 "[ . 1 .]" 1 344 1 41 THR HA 1 41 THR HB 2.520 . 3.314 2.299 2.273 2.332 . 0 0 "[ . 1 .]" 1 345 1 41 THR HA 1 41 THR MG 2.452 . 3.204 3.124 3.106 3.138 . 0 0 "[ . 1 .]" 1 346 1 41 THR HA 1 42 GLN H 2.399 . 3.119 2.227 2.120 2.281 . 0 0 "[ . 1 .]" 1 347 1 41 THR HB 1 41 THR MG 2.275 . 2.922 2.108 2.103 2.115 . 0 0 "[ . 1 .]" 1 348 1 41 THR HB 1 42 GLN H 2.806 . 3.790 3.853 3.703 4.015 0.225 10 0 "[ . 1 .]" 1 349 1 42 GLN H 1 42 GLN HG2 2.837 . 3.843 3.108 1.950 4.223 0.380 6 0 "[ . 1 .]" 1 350 1 42 GLN H 1 42 GLN HG3 3.169 . 4.424 3.107 2.148 4.478 0.054 10 0 "[ . 1 .]" 1 351 1 42 GLN HA 1 42 GLN HB2 2.936 . 4.013 2.774 2.437 3.034 . 0 0 "[ . 1 .]" 1 352 1 42 GLN HA 1 43 TRP H 2.802 . 3.783 2.136 2.072 2.197 . 0 0 "[ . 1 .]" 1 353 1 42 GLN HB2 1 42 GLN HE21 2.964 . 4.062 3.189 1.805 4.416 0.354 15 0 "[ . 1 .]" 1 354 1 42 GLN HB2 1 42 GLN HG2 2.131 . 2.699 2.857 2.528 3.009 0.310 2 0 "[ . 1 .]" 1 355 1 42 GLN HB2 1 43 TRP H 2.652 . 3.531 3.725 3.178 4.222 0.691 6 5 "[- .+ *1 **]" 1 356 1 42 GLN HE21 1 42 GLN HG2 2.888 . 3.930 2.969 2.213 3.504 . 0 0 "[ . 1 .]" 1 357 1 42 GLN HE21 1 42 GLN HG3 2.816 . 3.807 2.879 2.197 3.512 . 0 0 "[ . 1 .]" 1 358 1 42 GLN HE22 1 42 GLN HG2 2.975 . 4.081 3.811 3.467 4.077 . 0 0 "[ . 1 .]" 1 359 1 42 GLN HE22 1 42 GLN HG3 2.833 . 3.837 3.771 3.464 4.069 0.232 3 0 "[ . 1 .]" 1 360 1 43 TRP H 1 43 TRP QB 2.834 . 3.699 2.391 2.239 3.034 . 0 0 "[ . 1 .]" 1 361 1 43 TRP H 1 44 ASP H 2.722 . 3.648 2.174 2.086 2.257 . 0 0 "[ . 1 .]" 1 362 1 43 TRP HA 1 43 TRP QB 2.609 . 3.460 2.344 2.142 2.476 . 0 0 "[ . 1 .]" 1 363 1 43 TRP QB 1 44 ASP H 2.265 . 2.906 2.643 2.512 2.920 0.014 1 0 "[ . 1 .]" 1 364 1 44 ASP H 1 44 ASP HA 2.894 . 3.941 2.927 2.860 2.939 . 0 0 "[ . 1 .]" 1 365 1 44 ASP H 1 44 ASP HB2 2.532 . 3.334 2.849 2.358 3.072 . 0 0 "[ . 1 .]" 1 366 1 44 ASP H 1 44 ASP HB3 2.375 . 3.080 2.598 2.412 3.578 0.498 5 0 "[ . 1 .]" 1 367 1 44 ASP HA 1 44 ASP HB2 2.503 . 3.286 2.479 2.358 3.012 . 0 0 "[ . 1 .]" 1 368 1 44 ASP HA 1 44 ASP HB3 2.372 . 3.076 2.984 2.507 3.023 . 0 0 "[ . 1 .]" 1 369 1 46 PRO HA 1 46 PRO HB2 2.372 . 3.076 2.876 2.659 2.977 . 0 0 "[ . 1 .]" 1 370 1 46 PRO HA 1 46 PRO HB3 2.421 . 3.154 2.267 2.229 2.295 . 0 0 "[ . 1 .]" 1 371 1 46 PRO HA 1 46 PRO HD2 3.038 . 4.191 3.939 3.880 4.070 . 0 0 "[ . 1 .]" 1 372 1 46 PRO HA 1 46 PRO HD3 2.927 . 3.998 3.762 3.336 3.937 . 0 0 "[ . 1 .]" 1 373 1 46 PRO HA 1 46 PRO HG2 2.858 . 3.879 3.938 3.794 4.049 0.170 14 0 "[ . 1 .]" 1 374 1 46 PRO HA 1 46 PRO HG3 2.730 . 3.662 3.324 2.923 4.013 0.351 4 0 "[ . 1 .]" 1 375 1 46 PRO HA 1 47 THR H 2.169 . 2.757 2.301 2.168 2.372 . 0 0 "[ . 1 .]" 1 376 1 46 PRO HB2 1 46 PRO HD2 3.050 . 4.213 3.222 2.918 4.029 . 0 0 "[ . 1 .]" 1 377 1 46 PRO HB2 1 46 PRO HD3 3.165 . 4.417 3.920 3.855 4.083 . 0 0 "[ . 1 .]" 1 378 1 46 PRO HB2 1 46 PRO HG3 2.515 . 3.306 2.906 2.643 2.994 . 0 0 "[ . 1 .]" 1 379 1 46 PRO HB2 1 47 THR H 2.920 . 3.986 3.089 2.631 3.303 . 0 0 "[ . 1 .]" 1 380 1 46 PRO HB3 1 46 PRO HD2 2.880 . 3.917 3.890 3.851 3.975 0.058 9 0 "[ . 1 .]" 1 381 1 46 PRO HB3 1 46 PRO HD3 2.974 . 4.080 3.815 2.992 4.058 . 0 0 "[ . 1 .]" 1 382 1 46 PRO HB3 1 46 PRO HG3 2.417 . 3.148 2.297 2.239 2.319 . 0 0 "[ . 1 .]" 1 383 1 46 PRO HB3 1 47 THR H 2.659 . 3.543 3.089 2.801 3.611 0.068 9 0 "[ . 1 .]" 1 384 1 46 PRO HD2 1 46 PRO HG2 2.618 . 3.475 2.307 2.249 2.328 . 0 0 "[ . 1 .]" 1 385 1 46 PRO HD2 1 46 PRO HG3 2.368 . 3.069 2.934 2.713 3.000 . 0 0 "[ . 1 .]" 1 386 1 46 PRO HD3 1 46 PRO HG2 2.689 . 3.593 2.749 2.662 2.974 . 0 0 "[ . 1 .]" 1 387 1 46 PRO HD3 1 46 PRO HG3 2.320 . 2.993 2.308 2.254 2.329 . 0 0 "[ . 1 .]" 1 388 1 46 PRO HG2 1 47 THR H 3.512 . 5.054 5.012 4.340 5.205 0.151 7 0 "[ . 1 .]" 1 389 1 47 THR H 1 47 THR HA 2.615 . 3.470 2.709 2.206 2.944 . 0 0 "[ . 1 .]" 1 390 1 47 THR H 1 47 THR HB 2.427 . 3.163 2.830 2.421 3.914 0.751 14 1 "[ . 1 +.]" 1 391 1 47 THR H 1 47 THR MG 2.551 . 3.364 2.330 1.902 3.268 . 0 0 "[ . 1 .]" 1 392 1 47 THR H 1 48 TRP H 3.061 . 4.232 4.348 4.200 4.534 0.302 6 0 "[ . 1 .]" 1 393 1 47 THR HA 1 48 TRP H 2.164 . 2.749 2.741 2.281 2.880 0.131 11 0 "[ . 1 .]" 1 394 1 47 THR HB 1 47 THR MG 2.023 . 2.535 2.120 2.107 2.129 . 0 0 "[ . 1 .]" 1 395 1 47 THR HB 1 48 TRP H 2.414 . 3.142 3.084 1.832 3.361 0.219 8 0 "[ . 1 .]" 1 396 1 47 THR MG 1 48 TRP H 2.636 . 3.505 2.426 2.183 3.174 . 0 0 "[ . 1 .]" 1 397 1 47 THR MG 1 49 GLU H 3.037 . 4.190 2.262 1.456 3.742 0.428 12 0 "[ . 1 .]" 1 398 1 48 TRP H 1 48 TRP QB 2.475 . 3.097 2.450 2.202 2.891 . 0 0 "[ . 1 .]" 1 399 1 48 TRP HA 1 48 TRP QB 2.202 . 2.808 2.316 2.163 2.436 . 0 0 "[ . 1 .]" 1 400 1 48 TRP QB 1 49 GLU H 2.922 . 3.816 2.583 2.369 2.900 . 0 0 "[ . 1 .]" 1 401 1 48 TRP QB 1 49 GLU HA 3.135 . 4.364 4.128 3.852 4.292 . 0 0 "[ . 1 .]" 1 402 1 49 GLU H 1 49 GLU HB2 2.330 . 3.009 2.393 2.208 2.512 . 0 0 "[ . 1 .]" 1 403 1 49 GLU H 1 49 GLU HB3 2.773 . 3.735 3.478 3.039 3.700 . 0 0 "[ . 1 .]" 1 404 1 49 GLU H 1 49 GLU QG 2.767 . 3.724 3.323 2.758 3.766 0.042 12 0 "[ . 1 .]" 1 405 1 49 GLU HA 1 49 GLU HB2 2.357 . 3.051 2.944 2.775 3.022 . 0 0 "[ . 1 .]" 1 406 1 49 GLU HA 1 49 GLU HB3 2.226 . 2.845 2.638 2.491 2.908 0.063 12 0 "[ . 1 .]" 1 407 1 49 GLU HA 1 49 GLU QG 1.800 . 2.205 2.226 2.151 2.268 0.063 3 0 "[ . 1 .]" 1 408 1 49 GLU HA 1 50 SER H 2.256 . 2.892 2.178 2.005 2.329 . 0 0 "[ . 1 .]" 1 409 1 49 GLU HB3 1 49 GLU QG 1.908 . 2.363 2.293 2.118 2.397 0.034 9 0 "[ . 1 .]" 1 410 1 49 GLU QG 1 50 SER H 2.854 . 3.872 3.682 2.857 3.883 0.011 3 0 "[ . 1 .]" 1 411 1 50 SER HA 1 51 PRO HD3 2.043 . 2.565 2.448 2.309 2.619 0.054 1 0 "[ . 1 .]" 1 412 1 51 PRO HA 1 51 PRO HB3 2.419 . 3.151 2.280 2.259 2.293 . 0 0 "[ . 1 .]" 1 413 1 51 PRO HA 1 51 PRO HD3 2.596 . 3.439 3.469 3.388 3.504 0.065 3 0 "[ . 1 .]" 1 414 1 51 PRO HA 1 52 GLY H 2.606 . 3.455 2.423 2.280 2.544 . 0 0 "[ . 1 .]" 1 415 1 51 PRO HA 1 52 GLY HA2 3.022 . 4.164 4.311 4.269 4.352 0.188 7 0 "[ . 1 .]" 1 416 1 51 PRO HB3 1 51 PRO HD3 2.485 . 3.257 2.934 2.906 3.022 . 0 0 "[ . 1 .]" 1 417 1 51 PRO HB3 1 52 GLY H 3.984 . 5.968 3.294 3.120 3.547 . 0 0 "[ . 1 .]" 1 418 1 51 PRO HD3 1 52 GLY H 3.935 . 5.871 5.418 5.352 5.497 . 0 0 "[ . 1 .]" 1 419 1 52 GLY H 1 52 GLY HA2 2.513 . 3.303 2.829 2.793 2.844 . 0 0 "[ . 1 .]" 1 420 1 52 GLY HA2 1 53 ASP H 2.975 . 4.082 3.479 3.432 3.536 . 0 0 "[ . 1 .]" 1 421 1 53 ASP H 1 53 ASP HA 2.828 . 3.828 2.815 2.782 2.840 . 0 0 "[ . 1 .]" 1 422 1 53 ASP H 1 55 ALA HA 4.709 . 7.481 6.453 5.230 7.099 . 0 0 "[ . 1 .]" 1 423 1 54 ASP QB 1 55 ALA H 2.417 . 3.148 2.639 2.473 2.951 . 0 0 "[ . 1 .]" 1 424 1 55 ALA H 1 55 ALA MB 3.676 . 5.365 2.558 2.247 2.973 . 0 0 "[ . 1 .]" 1 425 1 56 SER HA 1 56 SER HG 3.107 . 4.313 3.017 2.328 3.808 . 0 0 "[ . 1 .]" 1 stop_ save_
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