NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
436315 | 2k10 | 15665 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k10 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 421 _Distance_constraint_stats_list.Viol_count 3837 _Distance_constraint_stats_list.Viol_total 37002.902 _Distance_constraint_stats_list.Viol_max 2.772 _Distance_constraint_stats_list.Viol_rms 0.3898 _Distance_constraint_stats_list.Viol_average_all_restraints 0.2197 _Distance_constraint_stats_list.Viol_average_violations_only 0.4822 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details ; Description of the tags in this list: * 1 * Administrative tag * 2 * Administrative tag * 3 * Administrative tag * 4 * ID of the restraint list. * 5 * Number of restraints in list. * 6 * Number of violated restraints (each model violation is used). * 7 * Sum of violations in Angstrom. * 8 * Maximum violation of a restraint without averaging in any way. * 9 * Rms of violations over all restraints. * 10 * Average violation over all restraints. * 11 * Average violation over violated restraints. This violation is averaged over only those models in which the restraint is violated. These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998). * 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table. * 13 * This tag Description of the tags in the per residue table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Maximum violation in ensemble of models (without any averaging) * 5 * Model number with the maximum violation * 6 * Number of models with a violation above cutoff * 7 * List of models (1 character per model) with a violation above cutoff. An '*' marks a violation above the cutoff. A '+' indicates the largest violation above the cutoff and a '-' marks the smallest violation over cutoff. For models 5, 15, 25,... a ' ' is replaced by a '.'. For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1. * 8 * Administrative tag * 9 * Administrative tag Description of the tags in the per restraint table below: * 1 * Restraint ID within restraint list. First node, FIRST member, first atom's: * 2 * Chain identifier (can be absent if none defined) * 3 * Residue number * 4 * Residue name * 5 * Name of (pseudo-)atom First node, SECOND member, first atom's: * 6 * Chain identifier (can be absent if none defined) * 7 * Residue number * 8 * Residue name * 9 * Name of (pseudo-)atom FIRST node's: * 10 * Target distance value (Angstrom) * 11 * Lower bound distance (Angstrom) * 12 * Upper bound distance (Angstrom) * 13 * Average distance in ensemble of models * 14 * Minimum distance in ensemble of models * 15 * Maximum distance in ensemble of models * 16 * Maximum violation (without any averaging) * 17 * Model number with the maximum violation * 18 * Number of models with a violation above cutoff * 19 * List of models with a violation above cutoff. See description above. * 20 * Administrative tag * 21 * Administrative tag ; loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 1 GLY 11.403 0.744 20 8 "[ ** . -*** . *+]" 1 2 ILE 39.875 1.121 3 17 "[**+ **** -*** ******]" 1 3 LEU 22.991 1.121 3 15 "[* + **** *** ***-**]" 1 4 SER 41.607 1.389 19 20 [*********-********+*] 1 5 SER 53.078 1.398 16 20 [*************-*+****] 1 6 PHE 117.400 1.398 16 20 [*********-*****+****] 1 7 LYS 83.538 1.389 19 20 [*-****************+*] 1 8 GLY 63.354 1.328 11 20 [*-********+*********] 1 9 VAL 91.498 1.202 2 20 [*+*************-****] 1 10 ALA 124.224 1.523 4 20 [***+*************-**] 1 11 LYS 104.612 1.332 8 20 [*******+*********-**] 1 12 GLY 98.427 1.329 1 20 [+**********-********] 1 13 VAL 136.213 1.523 4 20 [***+*******-********] 1 14 ALA 49.245 1.193 9 20 [********+-**********] 1 15 LYS 84.285 1.323 9 20 [*-******+***********] 1 16 ASP 120.591 1.356 10 20 [*********+***-******] 1 17 LEU 86.938 1.231 11 20 [********-*+*********] 1 18 ALA 88.302 1.356 10 20 [********-+**********] 1 19 GLY 246.718 2.598 7 20 [******+*************] 1 20 LYS 186.107 1.618 14 20 [******-******+******] 1 21 LEU 75.422 1.618 14 20 [*************+*****-] 1 22 LEU 158.954 2.598 7 20 [****-*+*************] 1 23 GLU 146.446 2.176 10 20 [****-****+**********] 1 24 THR 160.582 2.772 9 20 [*****-**+***********] 1 25 LEU 258.524 2.101 19 20 [*****-************+*] 1 26 LYS 258.841 1.920 3 20 [**+********-********] 1 27 CYS 112.440 1.920 3 20 [**+*****************] 1 28 LYS 222.344 2.772 9 20 [********+*********-*] 1 29 ILE 75.185 1.005 12 20 [-**********+********] 1 30 THR 88.056 1.122 12 20 [********-**+********] 1 31 GLY 48.001 1.337 13 15 "[ *-*********+ . ** *]" 1 32 CYS 45.956 0.987 12 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 1 GLY HA2 1 2 ILE H . . 2.400 2.498 2.390 2.594 0.194 9 0 "[ . 1 . 2]" 1 2 1 1 GLY HA3 1 2 ILE H . . 2.400 2.871 2.718 3.144 0.744 20 8 "[ ** . -*** . *+]" 1 3 1 2 ILE H 1 2 ILE HB . . 3.110 2.522 2.476 2.547 . 0 0 "[ . 1 . 2]" 1 4 1 2 ILE H 1 2 ILE QG . . 2.400 2.420 2.388 2.496 0.096 16 0 "[ . 1 . 2]" 1 5 1 2 ILE H 1 2 ILE MG . . 3.450 3.853 3.817 3.866 0.416 4 0 "[ . 1 . 2]" 1 6 1 2 ILE H 1 3 LEU H . . 2.400 2.540 2.496 2.615 0.215 8 0 "[ . 1 . 2]" 1 7 1 2 ILE HA 1 2 ILE MG . . 3.420 2.456 2.437 2.482 . 0 0 "[ . 1 . 2]" 1 8 1 2 ILE HA 1 3 LEU H . . 3.730 3.694 3.686 3.704 . 0 0 "[ . 1 . 2]" 1 9 1 2 ILE HA 1 5 SER H . . 4.720 3.432 3.283 3.749 . 0 0 "[ . 1 . 2]" 1 10 1 2 ILE HA 1 5 SER QB . . 3.300 3.064 2.905 3.512 0.212 9 0 "[ . 1 . 2]" 1 11 1 2 ILE HB 1 2 ILE QG . . 2.400 2.418 2.408 2.426 0.026 7 0 "[ . 1 . 2]" 1 12 1 2 ILE HB 1 3 LEU H . . 2.400 2.521 2.417 2.677 0.277 5 0 "[ . 1 . 2]" 1 13 1 2 ILE MD 1 3 LEU H . . 5.810 4.568 4.483 4.709 . 0 0 "[ . 1 . 2]" 1 14 1 2 ILE MG 1 3 LEU QB . . 3.640 4.348 4.101 4.761 1.121 3 15 "[* + **** *** ***-**]" 1 15 1 3 LEU H 1 3 LEU HA . . 2.860 2.807 2.723 2.860 . 0 0 "[ . 1 . 2]" 1 16 1 3 LEU H 1 3 LEU QB . . 2.830 2.459 2.390 2.502 . 0 0 "[ . 1 . 2]" 1 17 1 3 LEU H 1 3 LEU QD . . 3.540 2.882 2.185 3.314 . 0 0 "[ . 1 . 2]" 1 18 1 3 LEU HA 1 3 LEU QB . . 2.400 2.275 2.161 2.508 0.108 6 0 "[ . 1 . 2]" 1 19 1 3 LEU HA 1 3 LEU QD . . 3.420 3.065 2.107 3.482 0.062 8 0 "[ . 1 . 2]" 1 20 1 3 LEU HA 1 4 SER H . . 3.610 3.659 3.638 3.691 0.081 7 0 "[ . 1 . 2]" 1 21 1 3 LEU HA 1 6 PHE H . . 3.520 3.136 3.010 3.245 . 0 0 "[ . 1 . 2]" 1 22 1 3 LEU HA 1 6 PHE QB . . 3.280 2.551 2.411 2.858 . 0 0 "[ . 1 . 2]" 1 23 1 3 LEU HA 1 6 PHE QD . . 5.060 3.913 2.656 4.630 . 0 0 "[ . 1 . 2]" 1 24 1 3 LEU HA 1 7 LYS H . . 3.830 3.363 3.167 3.529 . 0 0 "[ . 1 . 2]" 1 25 1 3 LEU QB 1 4 SER H . . 3.830 3.335 2.521 3.734 . 0 0 "[ . 1 . 2]" 1 26 1 3 LEU QB 1 6 PHE QB . . 6.160 4.068 3.802 4.351 . 0 0 "[ . 1 . 2]" 1 27 1 3 LEU QD 1 4 SER H . . 5.030 3.167 2.304 4.227 . 0 0 "[ . 1 . 2]" 1 28 1 3 LEU QD 1 5 SER QB . . 6.210 5.879 5.407 6.069 . 0 0 "[ . 1 . 2]" 1 29 1 3 LEU QD 1 6 PHE QB . . 4.730 4.308 2.830 5.057 0.327 8 0 "[ . 1 . 2]" 1 30 1 4 SER H 1 4 SER HA . . 2.930 2.813 2.747 2.860 . 0 0 "[ . 1 . 2]" 1 31 1 4 SER H 1 4 SER HB3 . . 2.400 2.589 2.539 2.628 0.228 1 0 "[ . 1 . 2]" 1 32 1 4 SER H 1 6 PHE QD . . 7.160 6.152 5.608 7.361 0.201 7 0 "[ . 1 . 2]" 1 33 1 4 SER HA 1 4 SER HB2 . . 2.400 2.454 2.408 2.490 0.090 19 0 "[ . 1 . 2]" 1 34 1 4 SER HA 1 4 SER HB3 . . 2.400 2.499 2.444 2.536 0.136 15 0 "[ . 1 . 2]" 1 35 1 4 SER HA 1 5 SER H . . 3.760 3.661 3.647 3.672 . 0 0 "[ . 1 . 2]" 1 36 1 4 SER HA 1 6 PHE H . . 4.170 4.674 4.463 4.931 0.761 16 10 "[ *****-* *+ * 2]" 1 37 1 4 SER HA 1 7 LYS H . . 4.510 4.071 3.867 4.230 . 0 0 "[ . 1 . 2]" 1 38 1 4 SER HA 1 7 LYS QB . . 3.280 4.443 4.235 4.669 1.389 19 20 [***-**************+*] 1 39 1 4 SER HA 1 7 LYS QD . . 5.640 3.983 3.093 4.278 . 0 0 "[ . 1 . 2]" 1 40 1 4 SER HA 1 7 LYS QG . . 5.500 2.387 2.263 2.574 . 0 0 "[ . 1 . 2]" 1 41 1 4 SER HA 1 8 GLY H . . 5.500 3.877 3.639 4.160 . 0 0 "[ . 1 . 2]" 1 42 1 5 SER H 1 5 SER HA . . 2.710 2.863 2.809 2.910 0.200 7 0 "[ . 1 . 2]" 1 43 1 5 SER H 1 5 SER QB . . 3.080 2.545 2.494 2.588 . 0 0 "[ . 1 . 2]" 1 44 1 5 SER H 1 6 PHE H . . 2.460 2.756 2.598 2.878 0.418 2 0 "[ . 1 . 2]" 1 45 1 5 SER H 1 6 PHE QB . . 3.590 4.765 4.455 4.988 1.398 16 20 [******-********+****] 1 46 1 5 SER HA 1 5 SER QB . . 2.400 2.389 2.365 2.398 . 0 0 "[ . 1 . 2]" 1 47 1 5 SER HA 1 6 PHE H . . 3.300 3.677 3.661 3.717 0.417 15 0 "[ . 1 . 2]" 1 48 1 5 SER HA 1 6 PHE QB . . 5.790 5.539 5.350 5.652 . 0 0 "[ . 1 . 2]" 1 49 1 5 SER HA 1 7 LYS H . . 4.540 5.182 4.892 5.339 0.799 5 18 "[****+* *****-******]" 1 50 1 5 SER HA 1 8 GLY H . . 4.200 3.631 3.369 3.813 . 0 0 "[ . 1 . 2]" 1 51 1 5 SER HA 1 9 VAL H . . 5.070 4.143 4.000 4.709 . 0 0 "[ . 1 . 2]" 1 52 1 5 SER HA 1 9 VAL QG . . 6.520 3.528 3.125 3.770 . 0 0 "[ . 1 . 2]" 1 53 1 5 SER QB 1 6 PHE H . . 2.710 2.593 2.500 2.667 . 0 0 "[ . 1 . 2]" 1 54 1 5 SER QB 1 9 VAL QG . . 6.520 3.626 3.154 3.884 . 0 0 "[ . 1 . 2]" 1 55 1 6 PHE H 1 6 PHE HA . . 2.830 2.864 2.827 2.905 0.075 12 0 "[ . 1 . 2]" 1 56 1 6 PHE H 1 6 PHE QB . . 3.280 2.376 2.259 2.552 . 0 0 "[ . 1 . 2]" 1 57 1 6 PHE H 1 6 PHE QD . . 5.640 2.883 2.368 4.181 . 0 0 "[ . 1 . 2]" 1 58 1 6 PHE H 1 7 LYS H . . 2.860 2.936 2.833 3.052 0.192 18 0 "[ . 1 . 2]" 1 59 1 6 PHE H 1 8 GLY H . . 5.500 3.941 3.790 4.089 . 0 0 "[ . 1 . 2]" 1 60 1 6 PHE H 1 9 VAL QG . . 6.520 5.188 4.867 5.366 . 0 0 "[ . 1 . 2]" 1 61 1 6 PHE HA 1 7 LYS H . . 3.580 3.708 3.671 3.726 0.146 5 0 "[ . 1 . 2]" 1 62 1 6 PHE HA 1 8 GLY H . . 4.350 4.260 4.108 4.384 0.034 5 0 "[ . 1 . 2]" 1 63 1 6 PHE HA 1 9 VAL H . . 3.670 3.307 3.147 3.482 . 0 0 "[ . 1 . 2]" 1 64 1 6 PHE HA 1 9 VAL HB . . 2.740 3.360 3.011 3.582 0.842 2 15 "[*+*-** *****. ****]" 1 65 1 6 PHE HA 1 9 VAL QG . . 3.420 4.026 3.806 4.189 0.769 2 16 "[*+**** -*****. ****]" 1 66 1 6 PHE HA 1 10 ALA H . . 3.360 2.603 2.468 2.999 . 0 0 "[ . 1 . 2]" 1 67 1 6 PHE HA 1 10 ALA MB . . 6.520 2.911 2.701 3.307 . 0 0 "[ . 1 . 2]" 1 68 1 6 PHE QB 1 7 LYS H . . 3.280 2.524 2.462 2.694 . 0 0 "[ . 1 . 2]" 1 69 1 6 PHE QB 1 7 LYS HA . . 3.750 3.814 3.635 4.168 0.418 19 0 "[ . 1 . 2]" 1 70 1 6 PHE QB 1 7 LYS QB . . 6.520 4.024 3.950 4.105 . 0 0 "[ . 1 . 2]" 1 71 1 6 PHE QB 1 7 LYS QG . . 6.380 4.537 4.447 4.626 . 0 0 "[ . 1 . 2]" 1 72 1 6 PHE QB 1 8 GLY H . . 4.150 4.579 4.531 4.639 0.489 14 0 "[ . 1 . 2]" 1 73 1 6 PHE QB 1 9 VAL H . . 4.180 4.814 4.585 5.032 0.852 14 17 "[******* -****+. ****]" 1 74 1 6 PHE QB 1 9 VAL HB . . 4.580 5.381 5.105 5.568 0.988 13 20 [************+**-****] 1 75 1 6 PHE QB 1 9 VAL QG . . 6.660 5.296 5.112 5.427 . 0 0 "[ . 1 . 2]" 1 76 1 6 PHE QB 1 10 ALA H . . 4.580 4.056 3.679 4.678 0.098 14 0 "[ . 1 . 2]" 1 77 1 6 PHE QD 1 7 LYS H . . 6.020 4.395 3.718 4.578 . 0 0 "[ . 1 . 2]" 1 78 1 6 PHE QD 1 7 LYS HA . . 6.020 5.279 3.737 5.823 . 0 0 "[ . 1 . 2]" 1 79 1 6 PHE QD 1 9 VAL HB . . 6.330 5.189 4.304 5.644 . 0 0 "[ . 1 . 2]" 1 80 1 6 PHE QD 1 9 VAL QG . . 6.850 5.069 4.485 5.390 . 0 0 "[ . 1 . 2]" 1 81 1 6 PHE QD 1 10 ALA MB . . 8.650 2.540 2.396 2.823 . 0 0 "[ . 1 . 2]" 1 82 1 6 PHE QE 1 9 VAL QG . . 8.650 5.612 5.319 5.945 . 0 0 "[ . 1 . 2]" 1 83 1 6 PHE QE 1 10 ALA MB . . 8.560 3.555 2.613 4.311 . 0 0 "[ . 1 . 2]" 1 84 1 7 LYS H 1 7 LYS QB . . 3.280 2.460 2.429 2.500 . 0 0 "[ . 1 . 2]" 1 85 1 7 LYS H 1 7 LYS QD . . 4.150 4.214 4.110 4.301 0.151 17 0 "[ . 1 . 2]" 1 86 1 7 LYS H 1 7 LYS QG . . 2.400 2.535 2.429 2.676 0.276 2 0 "[ . 1 . 2]" 1 87 1 7 LYS H 1 8 GLY H . . 2.550 2.872 2.769 2.970 0.420 12 0 "[ . 1 . 2]" 1 88 1 7 LYS H 1 9 VAL H . . 4.660 4.445 4.213 4.606 . 0 0 "[ . 1 . 2]" 1 89 1 7 LYS HA 1 8 GLY H . . 3.270 3.641 3.591 3.670 0.400 19 0 "[ . 1 . 2]" 1 90 1 7 LYS HA 1 9 VAL H . . 4.380 4.345 3.725 4.598 0.218 12 0 "[ . 1 . 2]" 1 91 1 7 LYS QB 1 8 GLY H . . 3.280 3.749 3.678 3.872 0.592 8 4 "[ - . *+ 1 * 2]" 1 92 1 7 LYS QB 1 9 VAL H . . 6.380 5.331 4.938 5.507 . 0 0 "[ . 1 . 2]" 1 93 1 7 LYS QD 1 11 LYS H . . 4.710 5.327 5.039 5.696 0.986 8 16 "[* **.**+**-** **** *]" 1 94 1 7 LYS QG 1 8 GLY H . . 2.520 2.484 2.377 2.778 0.258 8 0 "[ . 1 . 2]" 1 95 1 8 GLY H 1 9 VAL H . . 2.400 2.764 2.631 2.888 0.488 19 0 "[ . 1 . 2]" 1 96 1 8 GLY H 1 9 VAL HB . . 5.500 5.058 4.515 5.224 . 0 0 "[ . 1 . 2]" 1 97 1 8 GLY H 1 9 VAL QG . . 6.520 4.212 3.753 4.386 . 0 0 "[ . 1 . 2]" 1 98 1 8 GLY H 1 10 ALA H . . 3.450 4.622 4.505 4.778 1.328 11 20 [*******-**+*********] 1 99 1 8 GLY H 1 10 ALA MB . . 6.520 5.327 5.091 5.515 . 0 0 "[ . 1 . 2]" 1 100 1 8 GLY H 1 11 LYS H . . 5.500 4.862 4.790 4.936 . 0 0 "[ . 1 . 2]" 1 101 1 8 GLY QA 1 11 LYS H . . 5.360 4.682 4.563 4.812 . 0 0 "[ . 1 . 2]" 1 102 1 8 GLY QA 1 11 LYS QB . . 6.510 4.650 4.322 4.898 . 0 0 "[ . 1 . 2]" 1 103 1 9 VAL H 1 9 VAL HB . . 2.800 2.522 2.480 2.773 . 0 0 "[ . 1 . 2]" 1 104 1 9 VAL H 1 9 VAL QG . . 3.420 2.555 2.461 2.985 . 0 0 "[ . 1 . 2]" 1 105 1 9 VAL H 1 10 ALA H . . 2.400 2.470 2.301 2.527 0.127 16 0 "[ . 1 . 2]" 1 106 1 9 VAL H 1 10 ALA MB . . 5.370 4.157 3.945 4.244 . 0 0 "[ . 1 . 2]" 1 107 1 9 VAL H 1 11 LYS H . . 2.710 3.718 2.875 3.912 1.202 2 18 "[*+**** ******-*****]" 1 108 1 9 VAL HA 1 10 ALA H . . 3.890 3.682 3.672 3.707 . 0 0 "[ . 1 . 2]" 1 109 1 9 VAL HA 1 11 LYS H . . 3.950 4.350 4.233 4.427 0.477 4 0 "[ . 1 . 2]" 1 110 1 9 VAL HB 1 10 ALA H . . 3.140 2.391 2.374 2.437 . 0 0 "[ . 1 . 2]" 1 111 1 9 VAL HB 1 10 ALA MB . . 5.840 3.931 3.783 4.077 . 0 0 "[ . 1 . 2]" 1 112 1 9 VAL HB 1 11 LYS H . . 5.500 4.985 4.786 5.065 . 0 0 "[ . 1 . 2]" 1 113 1 9 VAL QG 1 10 ALA H . . 3.420 3.027 2.973 3.070 . 0 0 "[ . 1 . 2]" 1 114 1 9 VAL QG 1 12 GLY H . . 5.150 4.790 4.537 5.198 0.048 8 0 "[ . 1 . 2]" 1 115 1 10 ALA H 1 10 ALA MB . . 3.420 2.272 2.262 2.291 . 0 0 "[ . 1 . 2]" 1 116 1 10 ALA H 1 11 LYS H . . 2.400 2.991 2.817 3.064 0.664 2 18 "[*+**** -***********]" 1 117 1 10 ALA HA 1 11 LYS H . . 3.140 3.623 3.559 3.655 0.515 1 5 "[+* *. 1 * - 2]" 1 118 1 10 ALA HA 1 12 GLY H . . 3.050 4.027 3.820 4.224 1.174 1 20 [+******-************] 1 119 1 10 ALA HA 1 13 VAL HB . . 2.400 2.381 2.299 2.475 0.075 11 0 "[ . 1 . 2]" 1 120 1 10 ALA HA 1 13 VAL QG . . 3.420 3.259 2.960 3.372 . 0 0 "[ . 1 . 2]" 1 121 1 10 ALA MB 1 11 LYS H . . 3.420 2.973 2.673 3.307 . 0 0 "[ . 1 . 2]" 1 122 1 10 ALA MB 1 12 GLY H . . 3.420 4.678 4.521 4.749 1.329 1 20 [+******-************] 1 123 1 10 ALA MB 1 13 VAL H . . 3.420 4.135 3.929 4.357 0.937 4 20 [**-+****************] 1 124 1 10 ALA MB 1 13 VAL HA . . 4.290 5.206 4.845 5.813 1.523 4 20 [**-+****************] 1 125 1 11 LYS H 1 11 LYS HA . . 2.990 2.702 2.626 2.746 . 0 0 "[ . 1 . 2]" 1 126 1 11 LYS H 1 11 LYS QB . . 3.280 2.520 2.391 2.585 . 0 0 "[ . 1 . 2]" 1 127 1 11 LYS H 1 11 LYS QD . . 3.310 3.923 2.264 4.542 1.232 3 18 "[**+*** **********-*]" 1 128 1 11 LYS H 1 11 LYS QG . . 2.430 2.564 2.343 3.762 1.332 8 2 "[ . -+ 1 . 2]" 1 129 1 11 LYS H 1 13 VAL QG . . 6.520 5.196 5.033 5.334 . 0 0 "[ . 1 . 2]" 1 130 1 11 LYS HA 1 12 GLY H . . 3.140 3.656 3.556 3.676 0.536 4 19 "[**-+*** ************]" 1 131 1 11 LYS QB 1 12 GLY H . . 3.280 3.642 3.588 3.942 0.662 8 1 "[ . + 1 . 2]" 1 132 1 11 LYS QD 1 12 GLY H . . 3.960 4.314 2.317 4.517 0.557 19 12 "[** .- *** *.***+*]" 1 133 1 11 LYS QG 1 12 GLY H . . 4.630 2.398 2.281 3.338 . 0 0 "[ . 1 . 2]" 1 134 1 12 GLY H 1 13 VAL H . . 2.400 2.912 2.603 3.038 0.638 11 14 "[*** ** *+- *.*****]" 1 135 1 12 GLY H 1 13 VAL HA . . 4.380 4.369 4.042 4.531 0.151 1 0 "[ . 1 . 2]" 1 136 1 12 GLY H 1 13 VAL HB . . 3.640 4.468 3.990 4.731 1.091 11 18 "[*** *** **+***-*****]" 1 137 1 12 GLY H 1 13 VAL QG . . 5.900 4.524 4.210 4.671 . 0 0 "[ . 1 . 2]" 1 138 1 12 GLY QA 1 13 VAL H . . 3.280 2.837 2.771 2.902 . 0 0 "[ . 1 . 2]" 1 139 1 12 GLY QA 1 15 LYS H . . 6.100 3.992 3.696 4.393 . 0 0 "[ . 1 . 2]" 1 140 1 13 VAL H 1 13 VAL HA . . 2.770 2.858 2.816 2.899 0.129 15 0 "[ . 1 . 2]" 1 141 1 13 VAL H 1 13 VAL HB . . 2.400 2.553 2.495 2.605 0.205 14 0 "[ . 1 . 2]" 1 142 1 13 VAL H 1 13 VAL QG . . 3.420 2.315 2.267 2.390 . 0 0 "[ . 1 . 2]" 1 143 1 13 VAL H 1 16 ASP QB . . 4.510 4.702 4.524 4.889 0.379 2 0 "[ . 1 . 2]" 1 144 1 13 VAL HA 1 13 VAL HB . . 2.400 2.502 2.477 2.549 0.149 9 0 "[ . 1 . 2]" 1 145 1 13 VAL HA 1 14 ALA MB . . 5.650 5.098 5.051 5.135 . 0 0 "[ . 1 . 2]" 1 146 1 13 VAL HA 1 15 LYS H . . 4.480 4.566 4.334 4.892 0.412 17 0 "[ . 1 . 2]" 1 147 1 13 VAL HA 1 16 ASP H . . 3.420 3.538 3.268 3.795 0.375 17 0 "[ . 1 . 2]" 1 148 1 13 VAL HA 1 16 ASP HA . . 5.500 5.249 5.104 5.513 0.013 2 0 "[ . 1 . 2]" 1 149 1 13 VAL HA 1 16 ASP QB . . 2.400 2.533 2.376 3.001 0.601 2 1 "[ + . 1 . 2]" 1 150 1 13 VAL HA 1 17 LEU H . . 2.770 3.205 2.964 3.452 0.682 11 6 "[ - . *+** . *2]" 1 151 1 13 VAL HB 1 14 ALA MB . . 4.910 5.658 5.598 5.723 0.813 4 20 [***+*****-**********] 1 152 1 13 VAL HB 1 15 LYS H . . 5.500 6.343 6.128 6.703 1.203 17 20 [****************+**-] 1 153 1 13 VAL QG 1 14 ALA H . . 3.420 2.346 2.280 2.477 . 0 0 "[ . 1 . 2]" 1 154 1 13 VAL QG 1 16 ASP H . . 3.820 4.463 4.285 4.644 0.824 7 19 "[******+* *-*********]" 1 155 1 13 VAL QG 1 16 ASP QB . . 3.420 3.617 3.297 4.128 0.708 2 2 "[ + . - 1 . 2]" 1 156 1 14 ALA H 1 14 ALA MB . . 3.420 2.309 2.296 2.317 . 0 0 "[ . 1 . 2]" 1 157 1 14 ALA H 1 15 LYS H . . 3.020 3.196 3.030 3.441 0.421 17 0 "[ . 1 . 2]" 1 158 1 14 ALA H 1 15 LYS QB . . 5.170 5.182 4.849 5.484 0.314 17 0 "[ . 1 . 2]" 1 159 1 14 ALA H 1 17 LEU H . . 4.540 4.907 4.861 5.185 0.645 11 2 "[ . -+ . 2]" 1 160 1 14 ALA HA 1 15 LYS H . . 3.890 3.676 3.651 3.713 . 0 0 "[ . 1 . 2]" 1 161 1 14 ALA MB 1 15 LYS H . . 3.420 2.422 2.350 2.489 . 0 0 "[ . 1 . 2]" 1 162 1 14 ALA MB 1 15 LYS QB . . 7.060 3.815 3.393 4.185 . 0 0 "[ . 1 . 2]" 1 163 1 14 ALA MB 1 16 ASP H . . 3.420 4.514 4.409 4.613 1.193 9 20 [********+**-********] 1 164 1 15 LYS H 1 15 LYS QB . . 3.280 2.384 2.279 2.552 . 0 0 "[ . 1 . 2]" 1 165 1 15 LYS H 1 15 LYS QD . . 4.460 4.215 2.317 4.871 0.411 8 0 "[ . 1 . 2]" 1 166 1 15 LYS H 1 15 LYS QG . . 3.530 3.342 2.362 4.115 0.585 9 10 "[ -* . **+1 **** *2]" 1 167 1 15 LYS H 1 16 ASP H . . 2.400 2.510 2.424 2.703 0.303 11 0 "[ . 1 . 2]" 1 168 1 15 LYS H 1 16 ASP HA . . 5.500 5.079 4.996 5.204 . 0 0 "[ . 1 . 2]" 1 169 1 15 LYS H 1 16 ASP QB . . 4.760 4.357 4.261 4.881 0.121 11 0 "[ . 1 . 2]" 1 170 1 15 LYS H 1 17 LEU H . . 3.700 4.225 3.999 4.931 1.231 11 8 "[ * .* -*+* . * *]" 1 171 1 15 LYS H 1 18 ALA H . . 5.500 5.558 5.192 5.840 0.340 9 0 "[ . 1 . 2]" 1 172 1 15 LYS HA 1 16 ASP H . . 3.140 3.671 3.633 3.687 0.547 20 19 "[********-** *******+]" 1 173 1 15 LYS HA 1 18 ALA MB . . 3.420 3.642 2.848 4.202 0.782 9 2 "[ - . +1 . 2]" 1 174 1 15 LYS QB 1 16 ASP H . . 3.280 2.603 2.451 3.606 0.326 12 0 "[ . 1 . 2]" 1 175 1 15 LYS QB 1 16 ASP HA . . 3.500 3.835 3.526 4.284 0.784 12 5 "[ . 1 +*** -2]" 1 176 1 15 LYS QB 1 18 ALA H . . 4.550 5.304 4.856 5.873 1.323 9 16 "[***** **+- ***** **2]" 1 177 1 15 LYS QG 1 16 ASP H . . 4.210 3.894 2.329 4.486 0.276 4 0 "[ . 1 . 2]" 1 178 1 16 ASP H 1 16 ASP HA . . 2.800 2.802 2.729 2.868 0.068 9 0 "[ . 1 . 2]" 1 179 1 16 ASP H 1 16 ASP QB . . 2.400 2.296 2.245 2.579 0.179 11 0 "[ . 1 . 2]" 1 180 1 16 ASP H 1 17 LEU H . . 2.400 2.923 2.734 3.251 0.851 11 13 "[ **.** *+ *****- *]" 1 181 1 16 ASP HA 1 16 ASP QB . . 2.400 2.420 2.398 2.447 0.047 5 0 "[ . 1 . 2]" 1 182 1 16 ASP HA 1 17 LEU H . . 3.610 3.624 3.584 3.726 0.116 11 0 "[ . 1 . 2]" 1 183 1 16 ASP HA 1 18 ALA H . . 4.040 4.471 4.344 4.679 0.639 10 2 "[ . + -. 2]" 1 184 1 16 ASP HA 1 18 ALA MB . . 3.820 4.803 4.600 5.176 1.356 10 20 [*******-*+**********] 1 185 1 16 ASP HA 1 19 GLY H . . 3.330 2.946 2.764 3.343 0.013 10 0 "[ . 1 . 2]" 1 186 1 16 ASP HA 1 20 LYS H . . 4.110 4.230 3.986 4.476 0.366 7 0 "[ . 1 . 2]" 1 187 1 16 ASP QB 1 17 LEU H . . 2.400 2.870 2.480 3.195 0.795 2 11 "[*+ ******1 ** - 2]" 1 188 1 16 ASP QB 1 17 LEU HA . . 4.850 4.043 3.791 4.132 . 0 0 "[ . 1 . 2]" 1 189 1 17 LEU H 1 17 LEU HA . . 3.020 2.762 2.713 2.794 . 0 0 "[ . 1 . 2]" 1 190 1 17 LEU H 1 17 LEU QB . . 2.400 2.275 2.238 2.493 0.093 11 0 "[ . 1 . 2]" 1 191 1 17 LEU H 1 17 LEU MD1 . . 4.380 4.215 3.657 4.363 . 0 0 "[ . 1 . 2]" 1 192 1 17 LEU H 1 17 LEU MD2 . . 4.160 4.316 3.797 4.389 0.229 9 0 "[ . 1 . 2]" 1 193 1 17 LEU H 1 18 ALA H . . 2.430 2.953 2.850 3.120 0.690 10 11 "[ .* -+* *******]" 1 194 1 17 LEU HA 1 17 LEU QB . . 2.430 2.586 2.506 2.637 0.207 20 0 "[ . 1 . 2]" 1 195 1 17 LEU HA 1 17 LEU MD2 . . 3.850 2.334 2.243 2.424 . 0 0 "[ . 1 . 2]" 1 196 1 17 LEU HA 1 18 ALA H . . 3.390 3.654 3.635 3.674 0.284 10 0 "[ . 1 . 2]" 1 197 1 17 LEU HA 1 18 ALA MB . . 5.560 5.143 5.128 5.152 . 0 0 "[ . 1 . 2]" 1 198 1 17 LEU HA 1 20 LYS H . . 3.730 3.451 3.326 3.666 . 0 0 "[ . 1 . 2]" 1 199 1 17 LEU HA 1 20 LYS QB . . 2.400 3.252 2.831 3.507 1.107 19 19 "[**-******* *******+*]" 1 200 1 17 LEU QB 1 18 ALA H . . 3.360 2.499 2.424 2.613 . 0 0 "[ . 1 . 2]" 1 201 1 17 LEU QB 1 20 LYS H . . 4.880 4.865 4.684 4.984 0.104 9 0 "[ . 1 . 2]" 1 202 1 17 LEU MD2 1 18 ALA H . . 6.520 4.138 3.787 4.924 . 0 0 "[ . 1 . 2]" 1 203 1 17 LEU MD2 1 20 LYS QB . . 5.500 3.330 2.859 3.868 . 0 0 "[ . 1 . 2]" 1 204 1 18 ALA H 1 18 ALA HA . . 3.050 2.856 2.824 2.884 . 0 0 "[ . 1 . 2]" 1 205 1 18 ALA H 1 18 ALA MB . . 3.420 2.287 2.270 2.306 . 0 0 "[ . 1 . 2]" 1 206 1 18 ALA H 1 19 GLY H . . 2.400 2.775 2.696 2.875 0.475 11 0 "[ . 1 . 2]" 1 207 1 18 ALA H 1 20 LYS H . . 3.580 4.214 4.041 4.402 0.822 3 19 "[**+******* ********-]" 1 208 1 18 ALA HA 1 19 GLY H . . 3.580 3.681 3.673 3.698 0.118 11 0 "[ . 1 . 2]" 1 209 1 18 ALA HA 1 20 LYS H . . 4.600 4.052 3.902 4.500 . 0 0 "[ . 1 . 2]" 1 210 1 18 ALA HA 1 21 LEU HB2 . . 4.660 3.266 2.963 3.767 . 0 0 "[ . 1 . 2]" 1 211 1 18 ALA HA 1 22 LEU H . . 4.290 2.860 2.630 3.438 . 0 0 "[ . 1 . 2]" 1 212 1 18 ALA MB 1 19 GLY H . . 3.420 2.577 2.457 2.645 . 0 0 "[ . 1 . 2]" 1 213 1 18 ALA MB 1 19 GLY QA . . 4.260 3.636 3.541 3.692 . 0 0 "[ . 1 . 2]" 1 214 1 19 GLY H 1 19 GLY QA . . 2.400 2.222 2.216 2.231 . 0 0 "[ . 1 . 2]" 1 215 1 19 GLY H 1 20 LYS H . . 2.400 3.022 2.895 3.083 0.683 9 19 "[********+* ********-]" 1 216 1 19 GLY QA 1 20 LYS H . . 2.400 2.916 2.747 3.049 0.649 11 12 "[ * . -* *+ *******]" 1 217 1 19 GLY QA 1 21 LEU H . . 4.450 4.895 4.673 5.080 0.630 15 9 "[ . ** **+* **-]" 1 218 1 19 GLY QA 1 22 LEU H . . 3.330 4.334 3.878 4.484 1.154 15 20 [**-***********+*****] 1 219 1 19 GLY QA 1 22 LEU QB . . 2.990 4.251 3.790 4.359 1.369 7 20 [**-***+*************] 1 220 1 19 GLY QA 1 22 LEU QD . . 5.300 5.245 4.828 5.372 0.072 2 0 "[ . 1 . 2]" 1 221 1 19 GLY QA 1 22 LEU HG . . 3.520 5.954 5.392 6.118 2.598 7 20 [**-***+*************] 1 222 1 19 GLY QA 1 23 GLU H . . 4.170 4.928 4.717 5.106 0.936 10 20 [*********+-*********] 1 223 1 19 GLY QA 1 23 GLU QB . . 2.400 4.441 4.290 4.576 2.176 10 20 [*********+-*********] 1 224 1 19 GLY QA 1 25 LEU H . . 4.110 6.075 5.710 6.211 2.101 19 20 [**********-*******+*] 1 225 1 19 GLY QA 1 26 LYS H . . 4.880 4.938 4.644 5.108 0.228 6 0 "[ . 1 . 2]" 1 226 1 19 GLY QA 1 27 CYS H . . 4.040 3.262 2.747 3.503 . 0 0 "[ . 1 . 2]" 1 227 1 19 GLY QA 1 27 CYS QB . . 3.020 3.287 2.511 4.436 1.416 1 7 "[+ * . 1 - *** *2]" 1 228 1 19 GLY QA 1 28 LYS H . . 5.500 5.787 5.265 6.207 0.707 1 3 "[+ . 1 * . -2]" 1 229 1 20 LYS H 1 20 LYS HA . . 2.740 2.964 2.862 3.008 0.268 11 0 "[ . 1 . 2]" 1 230 1 20 LYS H 1 20 LYS QB . . 2.930 2.439 2.346 2.517 . 0 0 "[ . 1 . 2]" 1 231 1 20 LYS H 1 20 LYS QD . . 2.650 2.988 2.329 4.169 1.519 15 7 "[ . 1 *+**-**]" 1 232 1 20 LYS H 1 20 LYS QG . . 2.770 3.345 2.616 3.889 1.119 11 13 "[*-********+** . 2]" 1 233 1 20 LYS H 1 21 LEU H . . 2.770 2.671 2.476 2.991 0.221 3 0 "[ . 1 . 2]" 1 234 1 20 LYS H 1 22 LEU H . . 4.380 3.864 3.456 4.192 . 0 0 "[ . 1 . 2]" 1 235 1 20 LYS HA 1 20 LYS QD . . 2.400 2.586 2.203 3.082 0.682 6 7 "[** *+**-1 . 2]" 1 236 1 20 LYS HA 1 20 LYS QG . . 2.990 2.617 2.380 3.043 0.053 18 0 "[ . 1 . 2]" 1 237 1 20 LYS HA 1 21 LEU H . . 4.140 3.701 3.674 3.720 . 0 0 "[ . 1 . 2]" 1 238 1 20 LYS HA 1 21 LEU QD . . 6.230 5.156 5.005 5.268 . 0 0 "[ . 1 . 2]" 1 239 1 20 LYS HA 1 22 LEU H . . 4.170 4.728 4.578 4.972 0.802 2 11 "[*+ ******1 ** . - 2]" 1 240 1 20 LYS HA 1 22 LEU QB . . 5.500 6.310 6.156 6.508 1.008 2 20 [*+************-*****] 1 241 1 20 LYS HA 1 23 GLU H . . 4.010 4.047 3.845 4.281 0.271 2 0 "[ . 1 . 2]" 1 242 1 20 LYS HA 1 23 GLU QB . . 2.430 2.732 2.476 3.068 0.638 3 3 "[ + . 1 *- . 2]" 1 243 1 20 LYS HA 1 23 GLU QG . . 5.500 4.254 3.990 4.709 . 0 0 "[ . 1 . 2]" 1 244 1 20 LYS HA 1 24 THR H . . 5.410 6.274 6.038 6.543 1.133 6 20 [*****+********-*****] 1 245 1 20 LYS HA 1 24 THR MG . . 6.520 7.343 7.163 7.562 1.042 3 20 [**+***********-*****] 1 246 1 20 LYS QB 1 21 LEU H . . 2.400 2.407 2.369 2.458 0.058 17 0 "[ . 1 . 2]" 1 247 1 20 LYS QB 1 22 LEU H . . 5.500 4.617 4.553 4.692 . 0 0 "[ . 1 . 2]" 1 248 1 20 LYS QB 1 23 GLU H . . 4.660 5.068 4.981 5.187 0.527 13 2 "[ - . 1 + . 2]" 1 249 1 20 LYS QD 1 21 LEU H . . 3.420 4.510 4.029 5.038 1.618 14 20 [*-***********+******] 1 250 1 21 LEU H 1 21 LEU HA . . 3.020 2.861 2.814 2.879 . 0 0 "[ . 1 . 2]" 1 251 1 21 LEU H 1 21 LEU HB2 . . 2.770 2.628 2.587 2.697 . 0 0 "[ . 1 . 2]" 1 252 1 21 LEU H 1 21 LEU HB3 . . 3.760 3.710 3.696 3.720 . 0 0 "[ . 1 . 2]" 1 253 1 21 LEU H 1 21 LEU QD . . 4.500 3.143 3.012 3.222 . 0 0 "[ . 1 . 2]" 1 254 1 21 LEU H 1 21 LEU HG . . 2.400 2.400 2.345 2.485 0.085 15 0 "[ . 1 . 2]" 1 255 1 21 LEU H 1 22 LEU H . . 2.860 2.756 2.687 2.899 0.039 10 0 "[ . 1 . 2]" 1 256 1 21 LEU H 1 23 GLU H . . 5.500 4.528 4.457 4.631 . 0 0 "[ . 1 . 2]" 1 257 1 21 LEU HA 1 22 LEU H . . 5.500 3.632 3.615 3.656 . 0 0 "[ . 1 . 2]" 1 258 1 21 LEU HA 1 24 THR MG . . 5.400 6.130 5.957 6.454 1.054 9 20 [********+*****-*****] 1 259 1 21 LEU HB2 1 22 LEU H . . 3.240 2.640 2.535 2.752 . 0 0 "[ . 1 . 2]" 1 260 1 21 LEU HB3 1 22 LEU H . . 4.540 3.703 3.627 3.782 . 0 0 "[ . 1 . 2]" 1 261 1 21 LEU QD 1 22 LEU H . . 4.560 4.191 4.124 4.247 . 0 0 "[ . 1 . 2]" 1 262 1 21 LEU QD 1 26 LYS H . . 6.290 7.749 7.701 7.831 1.541 20 20 [***********-*******+] 1 263 1 21 LEU HG 1 22 LEU H . . 5.500 4.425 4.349 4.520 . 0 0 "[ . 1 . 2]" 1 264 1 22 LEU H 1 22 LEU QB . . 2.650 2.539 2.496 2.580 . 0 0 "[ . 1 . 2]" 1 265 1 22 LEU H 1 22 LEU HG . . 4.110 2.506 2.477 2.564 . 0 0 "[ . 1 . 2]" 1 266 1 22 LEU H 1 23 GLU H . . 2.400 3.197 3.125 3.267 0.867 13 20 [-***********+*******] 1 267 1 22 LEU H 1 23 GLU QB . . 5.500 4.683 4.636 4.756 . 0 0 "[ . 1 . 2]" 1 268 1 22 LEU H 1 24 THR H . . 5.310 5.507 5.381 5.596 0.286 13 0 "[ . 1 . 2]" 1 269 1 22 LEU HA 1 22 LEU HG . . 3.390 3.368 3.285 3.398 0.008 1 0 "[ . 1 . 2]" 1 270 1 22 LEU HA 1 25 LEU H . . 3.760 3.616 3.512 3.723 . 0 0 "[ . 1 . 2]" 1 271 1 22 LEU HA 1 25 LEU QB . . 5.500 5.433 5.323 5.605 0.105 11 0 "[ . 1 . 2]" 1 272 1 22 LEU HA 1 25 LEU QD . . 4.880 3.930 3.727 4.184 . 0 0 "[ . 1 . 2]" 1 273 1 22 LEU HA 1 25 LEU HG . . 3.360 3.594 3.410 3.911 0.551 11 1 "[ . 1+ . 2]" 1 274 1 22 LEU HA 1 26 LYS H . . 4.140 4.035 3.963 4.173 0.033 11 0 "[ . 1 . 2]" 1 275 1 22 LEU QB 1 22 LEU HG . . 2.400 2.381 2.373 2.419 0.019 11 0 "[ . 1 . 2]" 1 276 1 22 LEU QB 1 23 GLU H . . 3.520 4.029 4.003 4.041 0.521 18 16 "[ * *-****** *****+*2]" 1 277 1 22 LEU QB 1 25 LEU QD . . 3.420 2.571 2.461 2.850 . 0 0 "[ . 1 . 2]" 1 278 1 22 LEU QB 1 26 LYS H . . 2.400 2.519 2.430 2.618 0.218 11 0 "[ . 1 . 2]" 1 279 1 22 LEU QD 1 23 GLU H . . 6.020 4.334 4.310 4.374 . 0 0 "[ . 1 . 2]" 1 280 1 22 LEU HG 1 23 GLU H . . 5.500 5.149 5.072 5.185 . 0 0 "[ . 1 . 2]" 1 281 1 23 GLU H 1 23 GLU HA . . 2.860 2.862 2.840 2.880 0.020 15 0 "[ . 1 . 2]" 1 282 1 23 GLU H 1 23 GLU QB . . 2.650 2.314 2.300 2.327 . 0 0 "[ . 1 . 2]" 1 283 1 23 GLU H 1 23 GLU QG . . 3.450 4.051 4.037 4.066 0.616 10 20 [*********+*-********] 1 284 1 23 GLU H 1 24 THR H . . 2.590 2.672 2.616 2.732 0.142 12 0 "[ . 1 . 2]" 1 285 1 23 GLU H 1 24 THR MG . . 6.520 3.897 3.798 4.262 . 0 0 "[ . 1 . 2]" 1 286 1 23 GLU H 1 25 LEU H . . 5.310 4.278 4.212 4.330 . 0 0 "[ . 1 . 2]" 1 287 1 23 GLU HA 1 23 GLU QB . . 2.400 2.415 2.400 2.446 0.046 12 0 "[ . 1 . 2]" 1 288 1 23 GLU HA 1 23 GLU QG . . 2.400 2.442 2.407 2.465 0.065 20 0 "[ . 1 . 2]" 1 289 1 23 GLU HA 1 26 LYS H . . 4.910 4.153 4.016 4.234 . 0 0 "[ . 1 . 2]" 1 290 1 23 GLU HA 1 26 LYS QB . . 3.620 3.784 3.539 4.091 0.471 11 0 "[ . 1 . 2]" 1 291 1 23 GLU HA 1 27 CYS H . . 2.680 2.530 2.489 2.596 . 0 0 "[ . 1 . 2]" 1 292 1 23 GLU QB 1 23 GLU QG . . 2.400 2.150 2.144 2.154 . 0 0 "[ . 1 . 2]" 1 293 1 23 GLU QB 1 24 THR H . . 2.400 2.527 2.469 2.743 0.343 6 0 "[ . 1 . 2]" 1 294 1 23 GLU QB 1 26 LYS QB . . 6.380 5.392 5.185 5.670 . 0 0 "[ . 1 . 2]" 1 295 1 23 GLU QB 1 26 LYS QG . . 5.830 6.547 6.235 6.775 0.945 11 18 "[*******-**+ * ******]" 1 296 1 23 GLU QG 1 24 THR H . . 4.940 3.755 3.660 3.991 . 0 0 "[ . 1 . 2]" 1 297 1 23 GLU QG 1 26 LYS QB . . 4.800 5.452 5.210 5.694 0.894 11 17 "[**********+-**. ** *]" 1 298 1 24 THR H 1 24 THR HA . . 2.900 2.728 2.704 2.826 . 0 0 "[ . 1 . 2]" 1 299 1 24 THR H 1 24 THR MG . . 3.420 2.380 2.321 2.397 . 0 0 "[ . 1 . 2]" 1 300 1 24 THR H 1 25 LEU H . . 3.890 3.110 2.916 3.164 . 0 0 "[ . 1 . 2]" 1 301 1 24 THR H 1 26 LYS H . . 4.760 4.951 4.774 5.028 0.268 11 0 "[ . 1 . 2]" 1 302 1 24 THR HA 1 24 THR MG . . 3.420 3.202 2.369 3.301 . 0 0 "[ . 1 . 2]" 1 303 1 24 THR HA 1 25 LEU H . . 3.240 3.606 3.582 3.623 0.383 11 0 "[ . 1 . 2]" 1 304 1 24 THR HA 1 25 LEU QB . . 4.660 4.876 4.768 4.926 0.266 19 0 "[ . 1 . 2]" 1 305 1 24 THR HA 1 25 LEU QD . . 4.660 5.407 5.203 5.446 0.786 19 20 [*****-************+*] 1 306 1 24 THR HA 1 26 LYS H . . 5.500 5.741 5.663 5.792 0.292 11 0 "[ . 1 . 2]" 1 307 1 24 THR HA 1 28 LYS H . . 5.310 5.093 4.970 5.277 . 0 0 "[ . 1 . 2]" 1 308 1 24 THR MG 1 25 LEU H . . 3.420 2.637 2.362 4.323 0.903 6 2 "[ .+ -1 . 2]" 1 309 1 24 THR MG 1 25 LEU HA . . 4.260 4.052 3.837 5.644 1.384 6 2 "[ .+ -1 . 2]" 1 310 1 24 THR MG 1 27 CYS QB . . 4.810 5.893 5.787 6.053 1.243 3 20 [**+*********-*******] 1 311 1 24 THR MG 1 28 LYS QB . . 3.570 5.707 5.453 6.342 2.772 9 20 [********+*********-*] 1 312 1 25 LEU H 1 25 LEU HA . . 2.900 2.993 2.985 2.999 0.099 19 0 "[ . 1 . 2]" 1 313 1 25 LEU H 1 25 LEU QB . . 2.400 3.052 3.027 3.093 0.693 6 20 [*****+************-*] 1 314 1 25 LEU H 1 25 LEU HG . . 2.400 2.377 2.343 2.441 0.041 11 0 "[ . 1 . 2]" 1 315 1 25 LEU H 1 26 LYS H . . 2.740 2.308 2.289 2.341 . 0 0 "[ . 1 . 2]" 1 316 1 25 LEU HA 1 25 LEU QD . . 3.420 3.470 3.448 3.483 0.063 6 0 "[ . 1 . 2]" 1 317 1 25 LEU HA 1 25 LEU HG . . 3.610 3.765 3.752 3.775 0.165 10 0 "[ . 1 . 2]" 1 318 1 25 LEU HA 1 26 LYS H . . 3.330 3.720 3.704 3.739 0.409 11 0 "[ . 1 . 2]" 1 319 1 25 LEU HA 1 28 LYS H . . 3.450 3.479 3.376 3.586 0.136 5 0 "[ . 1 . 2]" 1 320 1 25 LEU HA 1 28 LYS QB . . 2.400 2.619 2.463 2.745 0.345 5 0 "[ . 1 . 2]" 1 321 1 25 LEU HA 1 29 ILE H . . 4.880 3.867 3.719 3.969 . 0 0 "[ . 1 . 2]" 1 322 1 25 LEU QB 1 25 LEU HG . . 2.400 2.520 2.511 2.534 0.134 6 0 "[ . 1 . 2]" 1 323 1 25 LEU QB 1 26 LYS H . . 2.400 3.663 3.640 3.694 1.294 1 20 [+****-**************] 1 324 1 25 LEU QB 1 26 LYS HA . . 3.270 4.476 4.440 4.518 1.248 1 20 [+***********-*******] 1 325 1 25 LEU QB 1 26 LYS QB . . 4.640 5.092 4.942 5.446 0.806 1 5 "[+ * * 1- . *]" 1 326 1 25 LEU QD 1 26 LYS H . . 4.100 2.462 2.430 2.574 . 0 0 "[ . 1 . 2]" 1 327 1 25 LEU QD 1 26 LYS HA . . 3.420 2.702 2.628 2.846 . 0 0 "[ . 1 . 2]" 1 328 1 25 LEU QD 1 26 LYS QB . . 4.360 3.085 2.824 3.685 . 0 0 "[ . 1 . 2]" 1 329 1 25 LEU QD 1 27 CYS H . . 6.520 4.670 4.620 4.766 . 0 0 "[ . 1 . 2]" 1 330 1 25 LEU QD 1 28 LYS HA . . 5.990 7.012 6.948 7.092 1.102 6 20 [*****+*******-******] 1 331 1 25 LEU QD 1 28 LYS QB . . 3.450 4.930 4.848 5.001 1.551 17 20 [****************+*-*] 1 332 1 25 LEU QD 1 28 LYS QD . . 3.420 5.327 5.180 5.492 2.072 2 20 [*+*****************-] 1 333 1 25 LEU HG 1 26 LYS H . . 2.400 2.512 2.445 2.581 0.181 1 0 "[ . 1 . 2]" 1 334 1 26 LYS H 1 26 LYS HA . . 2.860 2.833 2.804 2.869 0.009 5 0 "[ . 1 . 2]" 1 335 1 26 LYS H 1 26 LYS QB . . 3.280 2.345 2.280 2.500 . 0 0 "[ . 1 . 2]" 1 336 1 26 LYS H 1 26 LYS QD . . 3.280 4.283 3.806 4.932 1.652 12 20 [****-******+********] 1 337 1 26 LYS H 1 26 LYS QG . . 3.380 3.731 2.475 4.143 0.763 13 15 "[ * *.***** -+******2]" 1 338 1 26 LYS H 1 27 CYS H . . 2.990 2.869 2.786 2.988 . 0 0 "[ . 1 . 2]" 1 339 1 26 LYS HA 1 26 LYS QD . . 4.310 2.515 2.235 3.605 . 0 0 "[ . 1 . 2]" 1 340 1 26 LYS HA 1 26 LYS QG . . 3.280 2.901 2.776 3.113 . 0 0 "[ . 1 . 2]" 1 341 1 26 LYS HA 1 27 CYS H . . 3.420 3.690 3.678 3.702 0.282 1 0 "[ . 1 . 2]" 1 342 1 26 LYS HA 1 28 LYS H . . 4.970 4.423 4.240 4.601 . 0 0 "[ . 1 . 2]" 1 343 1 26 LYS HA 1 29 ILE HB . . 3.210 2.736 2.556 2.862 . 0 0 "[ . 1 . 2]" 1 344 1 26 LYS HA 1 29 ILE MD . . 3.420 2.864 2.734 3.020 . 0 0 "[ . 1 . 2]" 1 345 1 26 LYS HA 1 29 ILE QG . . 3.760 4.020 3.808 4.140 0.380 6 0 "[ . 1 . 2]" 1 346 1 26 LYS HA 1 29 ILE MG . . 3.420 4.190 4.069 4.306 0.886 16 20 [****-**********+****] 1 347 1 26 LYS HA 1 30 THR H . . 4.110 3.623 3.275 3.866 . 0 0 "[ . 1 . 2]" 1 348 1 26 LYS HA 1 30 THR MG . . 3.420 4.235 3.839 4.407 0.987 17 19 "[ *-*************+***]" 1 349 1 26 LYS QB 1 27 CYS H . . 3.280 2.422 2.363 2.545 . 0 0 "[ . 1 . 2]" 1 350 1 26 LYS QB 1 28 LYS H . . 3.280 4.700 4.548 4.777 1.497 6 20 [**-**+**************] 1 351 1 26 LYS QB 1 30 THR MG . . 7.400 3.898 2.817 4.376 . 0 0 "[ . 1 . 2]" 1 352 1 26 LYS QG 1 27 CYS H . . 6.380 3.709 3.292 4.260 . 0 0 "[ . 1 . 2]" 1 353 1 26 LYS QG 1 27 CYS QB . . 4.120 4.904 4.187 6.040 1.920 3 11 "[* + * 1*-**** **]" 1 354 1 27 CYS H 1 27 CYS HA . . 2.930 2.798 2.767 2.835 . 0 0 "[ . 1 . 2]" 1 355 1 27 CYS H 1 27 CYS QB . . 2.400 2.395 2.342 2.540 0.140 3 0 "[ . 1 . 2]" 1 356 1 27 CYS H 1 28 LYS H . . 3.890 2.878 2.838 2.959 . 0 0 "[ . 1 . 2]" 1 357 1 27 CYS H 1 28 LYS HA . . 5.000 5.450 5.416 5.520 0.520 1 2 "[+ - . 1 . 2]" 1 358 1 27 CYS H 1 29 ILE H . . 4.480 4.326 4.234 4.435 . 0 0 "[ . 1 . 2]" 1 359 1 27 CYS HA 1 28 LYS H . . 4.880 3.640 3.611 3.663 . 0 0 "[ . 1 . 2]" 1 360 1 27 CYS HA 1 29 ILE H . . 5.310 4.450 4.198 4.608 . 0 0 "[ . 1 . 2]" 1 361 1 27 CYS HA 1 30 THR H . . 3.950 3.867 3.520 4.039 0.089 3 0 "[ . 1 . 2]" 1 362 1 27 CYS HA 1 30 THR HB . . 4.040 4.967 4.868 5.162 1.122 12 20 [*-*********+********] 1 363 1 27 CYS HA 1 31 GLY H . . 2.740 3.352 2.868 4.077 1.337 13 15 "[ *-*********+ . ** *]" 1 364 1 27 CYS HA 1 32 CYS H . . 2.400 2.477 2.302 2.655 0.255 3 0 "[ . 1 . 2]" 1 365 1 27 CYS QB 1 28 LYS H . . 2.400 2.813 2.667 2.958 0.558 12 1 "[ . 1 + . 2]" 1 366 1 27 CYS QB 1 28 LYS HA . . 5.500 4.096 3.898 4.224 . 0 0 "[ . 1 . 2]" 1 367 1 27 CYS QB 1 32 CYS H . . 2.990 3.493 2.746 3.815 0.825 2 14 "[ + *********- . ** *]" 1 368 1 28 LYS H 1 28 LYS QB . . 2.400 2.402 2.375 2.430 0.030 7 0 "[ . 1 . 2]" 1 369 1 28 LYS H 1 28 LYS QD . . 3.080 2.232 2.198 2.300 . 0 0 "[ . 1 . 2]" 1 370 1 28 LYS H 1 28 LYS QG . . 3.410 3.574 3.556 3.610 0.200 6 0 "[ . 1 . 2]" 1 371 1 28 LYS H 1 29 ILE H . . 3.240 2.665 2.593 2.745 . 0 0 "[ . 1 . 2]" 1 372 1 28 LYS H 1 30 THR H . . 4.290 4.725 4.553 4.844 0.554 8 4 "[ .* +-1 . *2]" 1 373 1 28 LYS HA 1 28 LYS QB . . 2.400 2.474 2.451 2.501 0.101 6 0 "[ . 1 . 2]" 1 374 1 28 LYS HA 1 29 ILE H . . 4.510 3.654 3.644 3.662 . 0 0 "[ . 1 . 2]" 1 375 1 28 LYS HA 1 30 THR H . . 5.220 5.309 4.990 5.493 0.273 1 0 "[ . 1 . 2]" 1 376 1 28 LYS HA 1 31 GLY H . . 5.500 3.809 3.566 4.177 . 0 0 "[ . 1 . 2]" 1 377 1 28 LYS HA 1 32 CYS H . . 5.250 4.717 4.437 5.631 0.381 12 0 "[ . 1 . 2]" 1 378 1 28 LYS QB 1 29 ILE H . . 3.110 2.693 2.608 2.813 . 0 0 "[ . 1 . 2]" 1 379 1 28 LYS QG 1 29 ILE H . . 3.720 4.642 4.582 4.725 1.005 12 20 [****-******+********] 1 380 1 29 ILE H 1 29 ILE HA . . 3.140 2.876 2.854 2.901 . 0 0 "[ . 1 . 2]" 1 381 1 29 ILE H 1 29 ILE HB . . 2.400 2.452 2.439 2.469 0.069 11 0 "[ . 1 . 2]" 1 382 1 29 ILE H 1 29 ILE MD . . 3.420 3.480 3.440 3.508 0.088 12 0 "[ . 1 . 2]" 1 383 1 29 ILE H 1 29 ILE QG . . 2.400 2.407 2.384 2.446 0.046 19 0 "[ . 1 . 2]" 1 384 1 29 ILE H 1 29 ILE MG . . 3.420 3.824 3.817 3.831 0.411 5 0 "[ . 1 . 2]" 1 385 1 29 ILE H 1 30 THR H . . 3.550 2.981 2.858 3.037 . 0 0 "[ . 1 . 2]" 1 386 1 29 ILE H 1 30 THR MG . . 6.520 4.391 4.303 4.515 . 0 0 "[ . 1 . 2]" 1 387 1 29 ILE HA 1 29 ILE MD . . 3.450 3.904 3.896 3.912 0.462 5 0 "[ . 1 . 2]" 1 388 1 29 ILE HA 1 29 ILE QG . . 2.400 2.386 2.371 2.400 . 0 0 "[ . 1 . 2]" 1 389 1 29 ILE HA 1 29 ILE MG . . 3.420 2.522 2.505 2.542 . 0 0 "[ . 1 . 2]" 1 390 1 29 ILE HA 1 30 THR H . . 3.760 3.698 3.678 3.706 . 0 0 "[ . 1 . 2]" 1 391 1 29 ILE HA 1 30 THR MG . . 5.810 5.447 5.407 5.552 . 0 0 "[ . 1 . 2]" 1 392 1 29 ILE HB 1 29 ILE MD . . 3.420 2.371 2.361 2.380 . 0 0 "[ . 1 . 2]" 1 393 1 29 ILE HB 1 29 ILE QG . . 2.400 2.492 2.486 2.502 0.102 7 0 "[ . 1 . 2]" 1 394 1 29 ILE HB 1 30 THR H . . 2.400 2.445 2.387 2.538 0.138 13 0 "[ . 1 . 2]" 1 395 1 29 ILE HB 1 30 THR MG . . 5.120 4.339 4.193 4.413 . 0 0 "[ . 1 . 2]" 1 396 1 29 ILE HB 1 31 GLY H . . 5.500 4.805 4.746 4.936 . 0 0 "[ . 1 . 2]" 1 397 1 29 ILE MD 1 30 THR H . . 3.730 4.419 4.357 4.499 0.769 13 20 [-***********+*******] 1 398 1 29 ILE QG 1 30 THR H . . 5.470 4.253 4.232 4.277 . 0 0 "[ . 1 . 2]" 1 399 1 29 ILE MG 1 30 THR H . . 3.570 2.899 2.843 3.082 . 0 0 "[ . 1 . 2]" 1 400 1 29 ILE MG 1 30 THR HA . . 3.420 3.079 2.996 3.198 . 0 0 "[ . 1 . 2]" 1 401 1 29 ILE MG 1 30 THR HB . . 4.190 3.607 3.053 3.749 . 0 0 "[ . 1 . 2]" 1 402 1 29 ILE MG 1 30 THR MG . . 4.780 4.393 4.157 4.464 . 0 0 "[ . 1 . 2]" 1 403 1 30 THR H 1 30 THR HB . . 2.550 2.560 2.489 2.629 0.079 13 0 "[ . 1 . 2]" 1 404 1 30 THR H 1 30 THR MG . . 3.420 2.370 2.309 2.399 . 0 0 "[ . 1 . 2]" 1 405 1 30 THR H 1 31 GLY H . . 2.400 2.788 2.720 2.887 0.487 13 0 "[ . 1 . 2]" 1 406 1 30 THR H 1 31 GLY HA2 . . 4.820 5.136 5.068 5.211 0.391 1 0 "[ . 1 . 2]" 1 407 1 30 THR H 1 32 CYS H . . 5.500 4.630 3.840 5.189 . 0 0 "[ . 1 . 2]" 1 408 1 30 THR HA 1 30 THR HB . . 2.400 2.509 2.484 2.550 0.150 2 0 "[ . 1 . 2]" 1 409 1 30 THR HA 1 30 THR MG . . 3.420 3.293 3.270 3.308 . 0 0 "[ . 1 . 2]" 1 410 1 30 THR HA 1 31 GLY H . . 3.610 3.577 3.384 3.633 0.023 3 0 "[ . 1 . 2]" 1 411 1 30 THR HA 1 32 CYS H . . 5.160 5.533 4.604 6.006 0.846 1 6 "[+ - . 1 *** *2]" 1 412 1 30 THR HB 1 31 GLY H . . 4.140 4.275 4.178 4.625 0.485 13 0 "[ . 1 . 2]" 1 413 1 30 THR MG 1 31 GLY H . . 3.790 2.679 2.490 3.388 . 0 0 "[ . 1 . 2]" 1 414 1 31 GLY H 1 31 GLY HA2 . . 2.400 2.362 2.332 2.386 . 0 0 "[ . 1 . 2]" 1 415 1 31 GLY H 1 31 GLY HA3 . . 2.830 2.941 2.846 2.973 0.143 19 0 "[ . 1 . 2]" 1 416 1 31 GLY H 1 32 CYS H . . 2.400 2.635 2.543 2.850 0.450 1 0 "[ . 1 . 2]" 1 417 1 31 GLY HA2 1 32 CYS H . . 2.400 2.696 2.492 3.387 0.987 12 1 "[ . 1 + . 2]" 1 418 1 31 GLY HA3 1 32 CYS H . . 3.360 3.663 3.489 3.685 0.325 2 0 "[ . 1 . 2]" 1 419 1 32 CYS H 1 32 CYS HA . . 2.680 2.824 2.312 2.944 0.264 1 0 "[ . 1 . 2]" 1 420 1 32 CYS H 1 32 CYS QB . . 2.400 2.598 2.495 3.207 0.807 13 2 "[ . 1 -+ . 2]" 1 421 1 32 CYS HA 1 32 CYS QB . . 2.400 2.230 2.187 2.608 0.208 12 0 "[ . 1 . 2]" 1 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