NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
587164 | 2mv1 | 25238 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mv1 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 349 _Distance_constraint_stats_list.Viol_count 1308 _Distance_constraint_stats_list.Viol_total 1546.793 _Distance_constraint_stats_list.Viol_max 0.324 _Distance_constraint_stats_list.Viol_rms 0.0307 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0111 _Distance_constraint_stats_list.Viol_average_violations_only 0.0591 _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 ASP 2.256 0.161 9 0 "[ . 1 . 2]" 1 2 SER 4.284 0.209 7 0 "[ . 1 . 2]" 1 3 TRP 5.155 0.209 7 0 "[ . 1 . 2]" 1 5 GLU 0.311 0.080 10 0 "[ . 1 . 2]" 1 6 GLU 4.805 0.157 17 0 "[ . 1 . 2]" 1 7 VAL 3.329 0.157 17 0 "[ . 1 . 2]" 1 8 ILE 1.114 0.097 6 0 "[ . 1 . 2]" 1 9 LYS 1.673 0.097 6 0 "[ . 1 . 2]" 1 10 LEU 5.127 0.324 11 0 "[ . 1 . 2]" 1 11 CYS 9.615 0.241 17 0 "[ . 1 . 2]" 1 12 GLY 2.258 0.166 14 0 "[ . 1 . 2]" 1 13 ARG 1.400 0.092 4 0 "[ . 1 . 2]" 1 14 GLU 3.152 0.149 17 0 "[ . 1 . 2]" 1 15 LEU 4.710 0.324 11 0 "[ . 1 . 2]" 1 16 VAL 1.624 0.090 6 0 "[ . 1 . 2]" 1 17 ARG 2.246 0.159 9 0 "[ . 1 . 2]" 1 18 ALA 1.505 0.159 9 0 "[ . 1 . 2]" 1 19 GLN 6.693 0.169 6 0 "[ . 1 . 2]" 1 20 ILE 1.659 0.107 17 0 "[ . 1 . 2]" 1 21 ALA 0.117 0.034 17 0 "[ . 1 . 2]" 1 22 ILE 1.551 0.169 6 0 "[ . 1 . 2]" 1 23 CYS 2.645 0.195 13 0 "[ . 1 . 2]" 1 24 GLY 2.307 0.195 13 0 "[ . 1 . 2]" 1 25 MET 1.344 0.126 16 0 "[ . 1 . 2]" 1 26 SER 2.177 0.194 10 0 "[ . 1 . 2]" 1 27 THR 4.886 0.220 19 0 "[ . 1 . 2]" 1 28 TRP 4.079 0.220 19 0 "[ . 1 . 2]" 1 29 SER 0.161 0.161 12 0 "[ . 1 . 2]" 2 1 PCA 0.975 0.150 19 0 "[ . 1 . 2]" 2 2 LEU 3.578 0.313 10 0 "[ . 1 . 2]" 2 3 TYR 3.497 0.313 10 0 "[ . 1 . 2]" 2 4 SER 0.789 0.135 19 0 "[ . 1 . 2]" 2 5 ALA 0.218 0.033 20 0 "[ . 1 . 2]" 2 6 LEU 2.373 0.166 11 0 "[ . 1 . 2]" 2 7 ALA 0.022 0.016 14 0 "[ . 1 . 2]" 2 8 ASN 0.218 0.033 20 0 "[ . 1 . 2]" 2 9 LYS 2.857 0.141 10 0 "[ . 1 . 2]" 2 10 CYS 2.755 0.145 10 0 "[ . 1 . 2]" 2 11 CYS 0.815 0.047 5 0 "[ . 1 . 2]" 2 12 HIS 4.291 0.160 8 0 "[ . 1 . 2]" 2 13 VAL 4.080 0.160 8 0 "[ . 1 . 2]" 2 14 GLY 5.405 0.145 10 0 "[ . 1 . 2]" 2 15 CYS 1.389 0.100 3 0 "[ . 1 . 2]" 2 16 THR 4.417 0.156 1 0 "[ . 1 . 2]" 2 17 LYS 8.376 0.124 2 0 "[ . 1 . 2]" 2 18 ARG 0.852 0.105 20 0 "[ . 1 . 2]" 2 19 SER 3.648 0.156 1 0 "[ . 1 . 2]" 2 20 LEU 10.677 0.166 11 0 "[ . 1 . 2]" 2 21 ALA 4.364 0.124 2 0 "[ . 1 . 2]" 2 22 ARG 0.577 0.095 13 0 "[ . 1 . 2]" 2 23 PHE 2.766 0.151 20 0 "[ . 1 . 2]" 2 24 CYS 3.559 0.151 20 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 2 12 HIS HB3 2 13 VAL H 2.485 . 3.170 3.187 2.893 3.254 0.084 6 0 "[ . 1 . 2]" 1 2 2 8 ASN HA 2 9 LYS H 2.795 . 3.790 3.509 3.469 3.539 . 0 0 "[ . 1 . 2]" 1 3 1 26 SER HB3 1 27 THR H 3.110 . 4.420 4.318 3.866 4.458 0.038 12 0 "[ . 1 . 2]" 1 4 1 26 SER HB2 1 27 THR H 3.310 . 4.820 4.021 3.230 4.567 . 0 0 "[ . 1 . 2]" 1 5 2 6 LEU HA 2 7 ALA H 3.650 . 5.500 3.526 3.488 3.554 . 0 0 "[ . 1 . 2]" 1 6 1 15 LEU HA 1 16 VAL H 2.720 . 3.640 3.508 3.465 3.531 . 0 0 "[ . 1 . 2]" 1 7 1 2 SER H 1 3 TRP H 3.245 . 4.690 3.718 2.476 4.583 . 0 0 "[ . 1 . 2]" 1 8 1 2 SER HB2 1 3 TRP H 2.735 . 3.670 3.483 2.814 3.857 0.187 14 0 "[ . 1 . 2]" 1 9 1 2 SER HB3 1 3 TRP H 2.920 . 4.040 3.556 2.729 4.147 0.107 12 0 "[ . 1 . 2]" 1 10 1 2 SER HA 1 3 TRP H 2.410 . 3.020 2.491 1.945 3.229 0.209 7 0 "[ . 1 . 2]" 1 11 1 1 ASP HB3 1 2 SER H 2.935 . 4.070 3.741 2.342 4.211 0.141 18 0 "[ . 1 . 2]" 1 12 1 1 ASP HB2 1 2 SER H 2.750 . 3.700 3.367 2.460 3.861 0.161 9 0 "[ . 1 . 2]" 1 13 1 1 ASP HA 1 2 SER H 2.625 . 3.450 3.268 2.179 3.546 0.096 12 0 "[ . 1 . 2]" 1 14 2 12 HIS HB2 2 13 VAL H 2.690 . 3.580 2.437 2.234 2.559 . 0 0 "[ . 1 . 2]" 1 15 2 12 HIS HA 2 13 VAL H 3.030 . 4.260 3.526 3.483 3.588 . 0 0 "[ . 1 . 2]" 1 16 2 13 VAL HB 2 14 GLY H 2.550 . 3.300 3.399 3.344 3.430 0.130 6 0 "[ . 1 . 2]" 1 17 2 13 VAL HA 2 14 GLY H 2.890 . 3.980 3.474 3.429 3.515 . 0 0 "[ . 1 . 2]" 1 18 2 13 VAL H 2 14 GLY H 2.115 . 2.430 2.169 1.959 2.377 . 0 0 "[ . 1 . 2]" 1 19 2 12 HIS H 2 13 VAL H 2.300 . 2.800 2.530 2.438 2.693 . 0 0 "[ . 1 . 2]" 1 20 2 10 CYS HA 2 14 GLY H 2.610 . 3.420 2.531 2.211 2.799 . 0 0 "[ . 1 . 2]" 1 21 2 10 CYS HA 2 13 VAL H 2.890 . 3.980 3.964 3.807 4.046 0.066 1 0 "[ . 1 . 2]" 1 22 2 9 LYS HA 2 13 VAL H 2.830 . 3.860 3.438 3.264 3.626 . 0 0 "[ . 1 . 2]" 1 23 2 14 GLY HA2 2 15 CYS H 2.720 . 3.640 2.439 2.302 2.537 . 0 0 "[ . 1 . 2]" 1 24 2 15 CYS HA 2 16 THR H 2.160 . 2.520 2.346 2.222 2.507 . 0 0 "[ . 1 . 2]" 1 25 2 15 CYS HB2 2 16 THR H 2.380 . 2.960 2.466 2.272 2.631 . 0 0 "[ . 1 . 2]" 1 26 2 15 CYS HB3 2 16 THR H 2.735 . 3.670 3.726 3.544 3.770 0.100 3 0 "[ . 1 . 2]" 1 27 1 8 ILE H 2 16 THR HA 3.090 . 4.380 3.566 3.318 4.110 . 0 0 "[ . 1 . 2]" 1 28 1 7 VAL HA 1 8 ILE H 2.160 . 2.520 2.119 2.045 2.217 . 0 0 "[ . 1 . 2]" 1 29 1 8 ILE HB 1 9 LYS H 2.595 . 3.390 2.224 1.898 2.441 . 0 0 "[ . 1 . 2]" 1 30 1 8 ILE HA 1 9 LYS H 2.270 . 2.740 2.397 2.274 2.488 . 0 0 "[ . 1 . 2]" 1 31 1 8 ILE H 1 9 LYS H 3.510 . 5.220 4.342 4.285 4.426 . 0 0 "[ . 1 . 2]" 1 32 2 11 CYS HB3 2 12 HIS H 2.410 . 3.020 2.822 2.665 3.023 0.003 1 0 "[ . 1 . 2]" 1 33 2 11 CYS HB2 2 12 HIS H 2.830 . 3.860 3.877 3.828 3.907 0.047 5 0 "[ . 1 . 2]" 1 34 2 11 CYS HA 2 12 HIS H 2.815 . 3.830 3.517 3.467 3.557 . 0 0 "[ . 1 . 2]" 1 35 2 11 CYS H 2 12 HIS H 2.365 . 2.930 2.467 2.368 2.571 . 0 0 "[ . 1 . 2]" 1 36 2 10 CYS HB2 2 11 CYS H 3.140 . 4.480 3.383 2.601 3.940 . 0 0 "[ . 1 . 2]" 1 37 2 14 GLY HA3 2 15 CYS H 2.595 . 3.390 2.628 2.539 2.918 . 0 0 "[ . 1 . 2]" 1 38 2 10 CYS HA 2 11 CYS H 3.385 . 4.970 3.486 3.429 3.521 . 0 0 "[ . 1 . 2]" 1 39 2 10 CYS H 2 11 CYS H 2.595 . 3.390 2.528 2.392 2.651 . 0 0 "[ . 1 . 2]" 1 40 1 8 ILE H 2 15 CYS H 2.440 . 3.080 2.867 2.699 3.091 0.011 12 0 "[ . 1 . 2]" 1 41 2 8 ASN QB 2 9 LYS H 2.925 . 4.050 2.541 2.356 2.745 . 0 0 "[ . 1 . 2]" 1 42 2 9 LYS HB2 2 10 CYS H 2.890 . 3.980 3.229 2.486 3.852 . 0 0 "[ . 1 . 2]" 1 43 2 9 LYS HA 2 10 CYS H 3.310 . 4.820 3.532 3.497 3.561 . 0 0 "[ . 1 . 2]" 1 44 2 7 ALA H 2 8 ASN H 2.660 . 3.520 2.807 2.596 2.916 . 0 0 "[ . 1 . 2]" 1 45 2 6 LEU H 2 7 ALA H 2.485 . 3.170 2.731 2.579 3.022 . 0 0 "[ . 1 . 2]" 1 46 2 8 ASN H 2 9 LYS H 2.640 . 3.480 2.640 2.463 2.772 . 0 0 "[ . 1 . 2]" 1 47 2 6 LEU QB 2 7 ALA H 3.900 . 6.000 2.423 2.233 2.602 . 0 0 "[ . 1 . 2]" 1 48 1 26 SER H 1 27 THR H 2.675 . 3.550 2.885 1.891 3.650 0.100 5 0 "[ . 1 . 2]" 1 49 1 26 SER HA 1 27 THR H 2.410 . 3.020 2.842 2.210 3.214 0.194 10 0 "[ . 1 . 2]" 1 50 1 25 MET HA 1 26 SER H 2.300 . 2.800 2.523 2.115 2.883 0.083 18 0 "[ . 1 . 2]" 1 51 2 5 ALA HA 2 6 LEU H 2.955 . 4.110 3.543 3.480 3.599 . 0 0 "[ . 1 . 2]" 1 52 1 27 THR H 1 28 TRP H 2.890 . 3.980 2.797 2.022 4.160 0.180 6 0 "[ . 1 . 2]" 1 53 1 27 THR HB 1 28 TRP H 2.395 . 2.990 2.809 1.790 3.063 0.073 10 0 "[ . 1 . 2]" 1 54 1 27 THR HA 1 28 TRP H 2.440 . 3.080 2.991 2.108 3.300 0.220 19 0 "[ . 1 . 2]" 1 55 1 11 CYS HA 1 12 GLY H 2.240 . 2.680 2.330 2.208 2.429 . 0 0 "[ . 1 . 2]" 1 56 1 10 LEU HA 1 11 CYS H 2.100 . 2.400 2.443 2.413 2.468 0.068 17 0 "[ . 1 . 2]" 1 57 1 12 GLY HA3 1 13 ARG H 2.130 . 2.460 1.998 1.930 2.123 . 0 0 "[ . 1 . 2]" 1 58 1 12 GLY HA2 1 13 ARG H 2.410 . 3.020 3.080 3.033 3.112 0.092 4 0 "[ . 1 . 2]" 1 59 1 13 ARG H 1 14 GLU H 2.350 . 2.900 2.635 2.561 2.742 . 0 0 "[ . 1 . 2]" 1 60 1 10 LEU H 1 11 CYS H 3.635 . 5.470 4.343 4.218 4.400 . 0 0 "[ . 1 . 2]" 1 61 1 13 ARG QB 1 14 GLU H 3.005 . 4.210 3.072 2.589 3.959 . 0 0 "[ . 1 . 2]" 1 62 1 6 GLU H 1 7 VAL H 2.985 . 4.170 4.131 3.830 4.323 0.153 19 0 "[ . 1 . 2]" 1 63 1 6 GLU HA 1 7 VAL H 2.100 . 2.400 2.155 1.868 2.333 . 0 0 "[ . 1 . 2]" 1 64 1 6 GLU HB2 1 7 VAL H 3.170 . 4.540 4.079 3.863 4.272 . 0 0 "[ . 1 . 2]" 1 65 1 6 GLU HB3 1 7 VAL H 2.505 . 3.210 3.317 3.257 3.367 0.157 17 0 "[ . 1 . 2]" 1 66 1 5 GLU HA 1 6 GLU H 2.860 . 3.920 2.535 2.076 3.492 . 0 0 "[ . 1 . 2]" 1 67 1 7 VAL HA 2 16 THR HA 2.300 . 2.800 2.105 1.891 2.517 . 0 0 "[ . 1 . 2]" 1 68 1 9 LYS HA 2 14 GLY HA2 2.735 . 3.670 2.373 2.120 2.671 . 0 0 "[ . 1 . 2]" 1 69 1 9 LYS HB2 1 10 LEU H 3.650 . 5.500 4.343 2.929 4.580 . 0 0 "[ . 1 . 2]" 1 70 1 9 LYS HA 2 14 GLY HA3 2.580 . 3.360 3.367 3.113 3.423 0.063 12 0 "[ . 1 . 2]" 1 71 1 14 GLU HA 1 15 LEU H 2.705 . 3.610 3.449 3.384 3.535 . 0 0 "[ . 1 . 2]" 1 72 1 14 GLU HB2 1 15 LEU H 2.625 . 3.450 2.741 2.618 2.936 . 0 0 "[ . 1 . 2]" 1 73 1 14 GLU HB3 1 15 LEU H 2.705 . 3.610 3.644 3.596 3.693 0.083 4 0 "[ . 1 . 2]" 1 74 1 14 GLU H 1 15 LEU H 2.255 . 2.710 2.395 2.152 2.651 . 0 0 "[ . 1 . 2]" 1 75 1 25 MET H 1 26 SER H 2.455 . 3.110 2.891 1.851 3.236 0.126 16 0 "[ . 1 . 2]" 1 76 1 15 LEU H 1 16 VAL H 2.285 . 2.770 2.552 2.391 2.632 . 0 0 "[ . 1 . 2]" 1 77 1 17 ARG HA 1 18 ALA H 2.610 . 3.420 3.466 3.424 3.485 0.065 7 0 "[ . 1 . 2]" 1 78 2 21 ALA H 2 22 ARG H 2.455 . 3.110 2.757 2.564 2.944 . 0 0 "[ . 1 . 2]" 1 79 2 21 ALA HA 2 23 PHE H 2.875 . 3.950 3.868 3.561 4.022 0.072 8 0 "[ . 1 . 2]" 1 80 2 21 ALA HA 2 22 ARG H 3.110 . 4.420 3.499 3.467 3.540 . 0 0 "[ . 1 . 2]" 1 81 2 18 ARG HA 2 21 ALA H 2.765 . 3.730 3.296 2.956 3.564 . 0 0 "[ . 1 . 2]" 1 82 2 16 THR HB 2 19 SER H 2.750 . 3.700 3.261 3.011 3.576 . 0 0 "[ . 1 . 2]" 1 83 2 18 ARG HA 2 19 SER H 2.720 . 3.640 3.429 3.317 3.511 . 0 0 "[ . 1 . 2]" 1 84 1 19 GLN HB3 1 20 ILE H 2.350 . 2.900 2.976 2.941 3.007 0.107 17 0 "[ . 1 . 2]" 1 85 2 1 PCA HA 2 2 LEU H 2.255 . 2.710 2.507 2.070 2.860 0.150 19 0 "[ . 1 . 2]" 1 86 2 16 THR HA 2 17 LYS H 2.210 . 2.620 2.140 1.977 2.214 . 0 0 "[ . 1 . 2]" 1 87 2 19 SER H 2 20 LEU H 2.425 . 3.050 2.498 2.405 2.812 . 0 0 "[ . 1 . 2]" 1 88 2 18 ARG H 2 19 SER H 2.350 . 2.900 2.582 2.468 2.712 . 0 0 "[ . 1 . 2]" 1 89 2 19 SER HB2 2 20 LEU H 2.830 . 3.860 3.892 3.831 3.933 0.073 12 0 "[ . 1 . 2]" 1 90 2 19 SER HB3 2 20 LEU H 3.650 . 5.500 2.767 2.500 3.641 . 0 0 "[ . 1 . 2]" 1 91 1 11 CYS H 1 14 GLU HB2 2.520 . 3.240 2.357 1.984 2.952 . 0 0 "[ . 1 . 2]" 1 92 1 11 CYS H 1 14 GLU HB3 2.830 . 3.860 3.533 2.990 3.861 0.001 4 0 "[ . 1 . 2]" 1 93 1 23 CYS HB3 1 24 GLY H 2.640 . 3.480 3.477 2.969 3.675 0.195 13 0 "[ . 1 . 2]" 1 94 1 24 GLY HA3 1 25 MET H 2.860 . 3.920 3.022 2.064 3.534 . 0 0 "[ . 1 . 2]" 1 95 1 24 GLY HA2 1 25 MET H 2.935 . 4.070 3.335 2.631 3.532 . 0 0 "[ . 1 . 2]" 1 96 1 24 GLY H 1 25 MET H 2.365 . 2.930 2.560 2.091 3.049 0.119 20 0 "[ . 1 . 2]" 1 97 1 23 CYS H 1 24 GLY H 2.395 . 2.990 2.445 2.332 2.523 . 0 0 "[ . 1 . 2]" 1 98 1 25 MET QB 1 26 SER H 3.590 . 5.380 3.880 3.682 4.043 . 0 0 "[ . 1 . 2]" 1 99 1 15 LEU QB 1 16 VAL H 2.970 . 4.140 2.382 2.227 2.486 . 0 0 "[ . 1 . 2]" 1 100 2 16 THR HB 2 17 LYS H 2.440 . 3.080 2.668 2.444 2.868 . 0 0 "[ . 1 . 2]" 1 101 1 18 ALA H 1 19 GLN H 2.350 . 2.900 2.644 2.514 2.821 . 0 0 "[ . 1 . 2]" 1 102 1 18 ALA HA 1 19 GLN H 2.860 . 3.920 3.515 3.470 3.556 . 0 0 "[ . 1 . 2]" 1 103 2 9 LYS HA 2 12 HIS H 2.595 . 3.390 3.482 3.422 3.531 0.141 10 0 "[ . 1 . 2]" 1 104 2 17 LYS HA 2 18 ARG H 2.720 . 3.640 3.488 3.403 3.570 . 0 0 "[ . 1 . 2]" 1 105 2 7 ALA HA 2 10 CYS HB3 3.510 . 5.220 4.229 3.175 5.236 0.016 14 0 "[ . 1 . 2]" 1 106 2 6 LEU HA 2 9 LYS HB3 2.935 . 4.070 3.326 2.458 4.153 0.083 8 0 "[ . 1 . 2]" 1 107 2 6 LEU HA 2 9 LYS HB2 2.550 . 3.300 2.993 2.527 3.350 0.050 12 0 "[ . 1 . 2]" 1 108 2 18 ARG HB2 2 19 SER H 2.550 . 3.300 3.062 2.767 3.398 0.098 19 0 "[ . 1 . 2]" 1 109 2 18 ARG HB3 2 19 SER H 2.845 . 3.890 3.828 3.470 3.961 0.071 13 0 "[ . 1 . 2]" 1 110 2 16 THR H 2 17 LYS H 3.060 . 4.320 4.398 4.385 4.413 0.093 9 0 "[ . 1 . 2]" 1 111 2 17 LYS HB2 2 18 ARG H 2.750 . 3.700 3.663 3.457 3.805 0.105 20 0 "[ . 1 . 2]" 1 112 2 17 LYS HA 2 20 LEU HB2 3.215 . 4.630 3.700 3.584 3.879 . 0 0 "[ . 1 . 2]" 1 113 2 17 LYS HA 2 20 LEU HB3 3.450 . 5.100 5.130 4.843 5.215 0.115 5 0 "[ . 1 . 2]" 1 114 2 17 LYS HA 2 21 ALA H 2.890 . 3.980 4.036 3.915 4.104 0.124 2 0 "[ . 1 . 2]" 1 115 2 20 LEU HB2 2 21 ALA H 2.485 . 3.170 2.930 2.463 3.170 0.000 13 0 "[ . 1 . 2]" 1 116 2 20 LEU HB3 2 21 ALA H 3.125 . 4.450 3.945 3.665 4.154 . 0 0 "[ . 1 . 2]" 1 117 1 19 GLN HB2 1 20 ILE H 2.690 . 3.580 2.294 2.086 2.474 . 0 0 "[ . 1 . 2]" 1 118 2 20 LEU HA 2 21 ALA H 2.550 . 3.300 3.359 3.340 3.380 0.080 11 0 "[ . 1 . 2]" 1 119 2 22 ARG HA 2 23 PHE H 2.765 . 3.730 3.299 3.087 3.424 . 0 0 "[ . 1 . 2]" 1 120 2 12 HIS H 2 14 GLY H 2.955 . 4.110 3.934 3.655 4.123 0.013 20 0 "[ . 1 . 2]" 1 121 2 19 SER H 2 21 ALA H 2.675 . 3.550 3.600 3.564 3.635 0.085 17 0 "[ . 1 . 2]" 1 122 2 9 LYS HA 2 12 HIS HB2 2.935 . 4.070 3.049 2.774 3.266 . 0 0 "[ . 1 . 2]" 1 123 2 9 LYS HA 2 12 HIS HB3 3.310 . 4.820 4.681 4.388 4.854 0.034 12 0 "[ . 1 . 2]" 1 124 1 13 ARG HA 1 14 GLU H 2.750 . 3.700 3.501 3.366 3.582 . 0 0 "[ . 1 . 2]" 1 125 2 5 ALA HA 2 8 ASN H 2.735 . 3.670 3.585 3.382 3.694 0.024 12 0 "[ . 1 . 2]" 1 126 2 4 SER QB 2 8 ASN H 4.075 . 6.350 4.914 4.468 5.749 . 0 0 "[ . 1 . 2]" 1 127 2 5 ALA HA 2 8 ASN QB 3.315 . 4.830 2.927 2.434 3.611 . 0 0 "[ . 1 . 2]" 1 128 2 4 SER HA 2 8 ASN H 3.495 . 5.190 4.146 3.714 4.896 . 0 0 "[ . 1 . 2]" 1 129 2 20 LEU H 2 21 ALA H 2.505 . 3.210 2.378 2.281 2.478 . 0 0 "[ . 1 . 2]" 1 130 1 11 CYS HB3 1 12 GLY H 2.935 . 4.070 2.761 2.370 3.627 . 0 0 "[ . 1 . 2]" 1 131 1 11 CYS HB2 1 12 GLY H 2.640 . 3.480 3.527 3.405 3.646 0.166 14 0 "[ . 1 . 2]" 1 132 1 12 GLY H 1 13 ARG H 3.370 . 4.940 4.411 4.255 4.556 . 0 0 "[ . 1 . 2]" 1 133 2 16 THR HA 2 19 SER HB3 3.140 . 4.480 4.553 4.490 4.636 0.156 1 0 "[ . 1 . 2]" 1 134 1 3 TRP H 1 5 GLU H 3.170 . 4.540 4.238 3.614 4.607 0.067 4 0 "[ . 1 . 2]" 1 135 1 11 CYS H 1 14 GLU H 2.830 . 3.860 3.938 3.870 4.009 0.149 17 0 "[ . 1 . 2]" 1 136 1 23 CYS HA 1 24 GLY H 3.230 . 4.660 3.400 3.346 3.466 . 0 0 "[ . 1 . 2]" 1 137 2 10 CYS HA 2 14 GLY HA3 2.580 . 3.360 3.474 3.430 3.505 0.145 10 0 "[ . 1 . 2]" 1 138 2 19 SER HA 2 22 ARG QB 3.855 . 5.910 3.771 2.577 4.200 . 0 0 "[ . 1 . 2]" 1 139 1 22 ILE HA 1 25 MET QB 3.530 . 5.260 3.660 2.054 5.326 0.066 12 0 "[ . 1 . 2]" 1 140 1 17 ARG HB2 1 18 ALA H 2.425 . 3.050 2.707 2.208 3.209 0.159 9 0 "[ . 1 . 2]" 1 141 1 16 VAL HA 1 19 GLN HB3 2.675 . 3.550 3.609 3.559 3.640 0.090 6 0 "[ . 1 . 2]" 1 142 2 22 ARG H 2 23 PHE H 2.425 . 3.050 2.527 2.208 2.733 . 0 0 "[ . 1 . 2]" 1 143 2 3 TYR HA 2 4 SER H 2.705 . 3.610 3.503 3.447 3.571 . 0 0 "[ . 1 . 2]" 1 144 2 3 TYR HB2 2 4 SER H 3.295 . 4.790 3.161 2.258 4.206 . 0 0 "[ . 1 . 2]" 1 145 2 3 TYR HB3 2 4 SER H 2.470 . 3.140 2.982 2.580 3.275 0.135 19 0 "[ . 1 . 2]" 1 146 1 10 LEU HB2 1 11 CYS H 2.610 . 3.420 3.254 1.990 3.510 0.090 3 0 "[ . 1 . 2]" 1 147 1 10 LEU HB3 1 11 CYS H 2.580 . 3.360 2.227 1.792 3.420 0.060 12 0 "[ . 1 . 2]" 1 148 1 16 VAL H 1 17 ARG H 2.380 . 2.960 2.592 2.488 2.674 . 0 0 "[ . 1 . 2]" 1 149 2 12 HIS HB2 2 13 VAL HA 3.650 . 5.500 4.668 4.309 4.780 . 0 0 "[ . 1 . 2]" 1 150 1 28 TRP HA 1 29 SER H 2.380 . 2.960 2.283 2.103 3.121 0.161 12 0 "[ . 1 . 2]" 1 151 1 23 CYS HB2 1 24 GLY H 3.075 . 4.350 3.149 2.640 3.987 . 0 0 "[ . 1 . 2]" 1 152 1 22 ILE HA 1 23 CYS H 3.015 . 4.230 3.495 3.383 3.570 . 0 0 "[ . 1 . 2]" 1 153 1 22 ILE H 1 23 CYS H 2.505 . 3.210 2.519 2.241 2.821 . 0 0 "[ . 1 . 2]" 1 154 1 20 ILE H 1 21 ALA H 2.300 . 2.800 2.755 2.658 2.834 0.034 17 0 "[ . 1 . 2]" 1 155 1 21 ALA HA 1 22 ILE H 2.765 . 3.730 3.505 3.420 3.564 . 0 0 "[ . 1 . 2]" 1 156 1 21 ALA H 1 22 ILE H 2.380 . 2.960 2.634 2.493 2.735 . 0 0 "[ . 1 . 2]" 1 157 1 20 ILE HA 1 21 ALA H 2.795 . 3.790 3.512 3.454 3.545 . 0 0 "[ . 1 . 2]" 1 158 1 20 ILE HB 1 21 ALA H 2.425 . 3.050 2.757 2.523 3.068 0.018 3 0 "[ . 1 . 2]" 1 159 1 19 GLN H 1 20 ILE H 2.380 . 2.960 2.856 2.741 2.969 0.009 2 0 "[ . 1 . 2]" 1 160 1 16 VAL HB 1 17 ARG H 2.410 . 3.020 2.596 2.482 2.827 . 0 0 "[ . 1 . 2]" 1 161 1 16 VAL HA 1 17 ARG H 3.185 . 4.570 3.507 3.446 3.536 . 0 0 "[ . 1 . 2]" 1 162 1 14 GLU HA 1 17 ARG H 2.675 . 3.550 3.165 2.952 3.421 . 0 0 "[ . 1 . 2]" 1 163 1 17 ARG H 1 18 ALA H 2.485 . 3.170 2.742 2.680 2.843 . 0 0 "[ . 1 . 2]" 1 164 1 13 ARG HA 1 16 VAL H 2.705 . 3.610 3.148 2.596 3.449 . 0 0 "[ . 1 . 2]" 1 165 2 2 LEU HA 2 3 TYR H 2.625 . 3.450 3.426 3.300 3.492 0.042 18 0 "[ . 1 . 2]" 1 166 2 3 TYR H 2 4 SER H 3.200 . 4.600 2.579 2.295 2.865 . 0 0 "[ . 1 . 2]" 1 167 2 9 LYS H 2 10 CYS H 2.440 . 3.080 2.775 2.654 2.875 . 0 0 "[ . 1 . 2]" 1 168 2 23 PHE HA 2 24 CYS H 2.580 . 3.360 3.442 3.401 3.466 0.106 12 0 "[ . 1 . 2]" 1 169 2 23 PHE HB2 2 24 CYS H 2.440 . 3.080 2.450 1.960 3.231 0.151 20 0 "[ . 1 . 2]" 1 170 2 23 PHE HB3 2 24 CYS H 2.580 . 3.360 2.964 1.778 3.405 0.045 7 0 "[ . 1 . 2]" 1 171 2 23 PHE H 2 24 CYS H 2.425 . 3.050 2.290 2.056 2.650 . 0 0 "[ . 1 . 2]" 1 172 2 17 LYS H 2 18 ARG H 2.565 . 3.330 2.629 2.397 3.025 . 0 0 "[ . 1 . 2]" 1 173 2 20 LEU HA 2 24 CYS H 2.625 . 3.450 3.516 3.403 3.587 0.137 6 0 "[ . 1 . 2]" 1 174 2 20 LEU HA 2 22 ARG H 2.920 . 4.040 4.033 3.854 4.108 0.068 11 0 "[ . 1 . 2]" 1 175 1 20 ILE HA 1 23 CYS H 2.955 . 4.110 3.407 2.885 3.853 . 0 0 "[ . 1 . 2]" 1 176 1 19 GLN HA 1 23 CYS H 3.110 . 4.420 4.253 3.849 4.489 0.069 13 0 "[ . 1 . 2]" 1 177 2 5 ALA H 2 6 LEU H 2.395 . 2.990 2.706 2.487 2.859 . 0 0 "[ . 1 . 2]" 1 178 2 4 SER H 2 5 ALA H 2.640 . 3.480 2.673 2.325 2.921 . 0 0 "[ . 1 . 2]" 1 179 1 16 VAL HA 1 19 GLN H 2.565 . 3.330 3.300 3.157 3.402 0.072 11 0 "[ . 1 . 2]" 1 180 2 16 THR HB 2 18 ARG H 2.485 . 3.170 2.672 2.226 3.187 0.017 2 0 "[ . 1 . 2]" 1 181 2 22 ARG QB 2 23 PHE H 3.670 . 5.540 3.616 2.781 3.949 . 0 0 "[ . 1 . 2]" 1 182 1 9 LYS HA 1 10 LEU H 2.300 . 2.800 2.218 2.085 2.413 . 0 0 "[ . 1 . 2]" 1 183 1 17 ARG HB3 1 18 ALA H 2.795 . 3.790 3.093 1.827 3.514 . 0 0 "[ . 1 . 2]" 1 184 1 19 GLN HA 1 20 ILE H 2.705 . 3.610 3.530 3.506 3.568 . 0 0 "[ . 1 . 2]" 1 185 1 19 GLN HA 1 22 ILE HB 2.610 . 3.420 3.273 2.776 3.589 0.169 6 0 "[ . 1 . 2]" 1 186 2 17 LYS HB3 2 18 ARG H 2.535 . 3.270 2.784 2.602 3.061 . 0 0 "[ . 1 . 2]" 1 187 1 13 ARG HA 1 16 VAL HB 2.300 . 2.800 2.680 2.168 2.811 0.011 20 0 "[ . 1 . 2]" 1 188 2 16 THR HA 2 18 ARG H 3.295 . 4.790 4.099 3.722 4.529 . 0 0 "[ . 1 . 2]" 1 189 1 14 GLU HA 1 17 ARG HB2 2.440 . 3.080 2.328 2.162 2.750 . 0 0 "[ . 1 . 2]" 1 190 1 14 GLU HA 1 17 ARG HB3 2.780 . 3.760 3.620 2.613 3.833 0.073 13 0 "[ . 1 . 2]" 1 191 2 6 LEU HG 2 7 ALA H 3.260 . 4.720 3.677 3.207 4.663 . 0 0 "[ . 1 . 2]" 1 192 1 13 ARG QG 1 14 GLU H 4.090 . 6.380 3.875 2.519 4.538 . 0 0 "[ . 1 . 2]" 1 193 1 6 GLU HG2 1 7 VAL H 3.650 . 5.500 3.077 2.096 4.984 . 0 0 "[ . 1 . 2]" 1 194 1 6 GLU HG3 1 7 VAL H 3.650 . 5.500 3.468 2.062 5.389 . 0 0 "[ . 1 . 2]" 1 195 1 5 GLU QG 1 6 GLU H 4.090 . 6.380 4.052 2.887 4.867 . 0 0 "[ . 1 . 2]" 1 196 1 8 ILE HG13 1 9 LYS H 3.140 . 4.480 3.739 3.255 4.540 0.060 12 0 "[ . 1 . 2]" 1 197 1 8 ILE HG12 1 9 LYS H 3.060 . 4.320 4.144 3.298 4.417 0.097 6 0 "[ . 1 . 2]" 1 198 1 9 LYS QD 1 10 LEU H 4.090 . 6.380 5.502 2.882 6.097 . 0 0 "[ . 1 . 2]" 1 199 1 9 LYS HG2 1 10 LEU H 3.650 . 5.500 4.414 2.688 5.125 . 0 0 "[ . 1 . 2]" 1 200 1 9 LYS HG3 1 10 LEU H 3.450 . 5.100 4.398 2.919 5.135 0.035 3 0 "[ . 1 . 2]" 1 201 1 14 GLU HG3 1 15 LEU H 3.650 . 5.500 4.790 4.154 5.139 . 0 0 "[ . 1 . 2]" 1 202 1 19 GLN QG 1 20 ILE H 4.090 . 6.380 4.041 3.860 4.162 . 0 0 "[ . 1 . 2]" 1 203 2 1 PCA HG3 2 2 LEU H 3.650 . 5.500 5.125 4.782 5.521 0.021 13 0 "[ . 1 . 2]" 1 204 2 1 PCA HG2 2 2 LEU H 3.650 . 5.500 4.890 4.346 5.522 0.022 13 0 "[ . 1 . 2]" 1 205 1 25 MET QG 1 26 SER H 3.730 . 5.660 4.356 3.802 4.792 . 0 0 "[ . 1 . 2]" 1 206 2 18 ARG QG 2 19 SER H 3.145 . 4.490 4.077 2.144 4.517 0.027 2 0 "[ . 1 . 2]" 1 207 2 20 LEU HG 2 21 ALA H 3.260 . 4.720 4.642 3.712 4.797 0.077 17 0 "[ . 1 . 2]" 1 208 2 11 CYS HB3 2 12 HIS HD2 2.735 . 3.670 2.562 2.191 2.844 . 0 0 "[ . 1 . 2]" 1 209 2 11 CYS HB2 2 12 HIS HD2 3.030 . 4.260 4.232 3.916 4.306 0.046 8 0 "[ . 1 . 2]" 1 210 1 11 CYS HA 2 11 CYS HB2 2.485 . 3.170 3.031 2.714 3.209 0.039 17 0 "[ . 1 . 2]" 1 211 2 9 LYS QE 2 15 CYS HA 4.090 . 6.380 4.904 2.299 6.428 0.048 16 0 "[ . 1 . 2]" 1 212 2 2 LEU HA 2 3 TYR QE 4.715 . 7.630 7.441 6.477 7.943 0.313 10 0 "[ . 1 . 2]" 1 213 2 3 TYR QE 2 6 LEU HG 4.715 . 7.630 6.298 3.985 7.664 0.034 18 0 "[ . 1 . 2]" 1 214 2 3 TYR QE 2 6 LEU QB 5.155 . 8.510 4.951 3.401 5.941 . 0 0 "[ . 1 . 2]" 1 215 2 5 ALA HA 2 8 ASN HD22 3.650 . 5.500 4.831 3.561 5.533 0.033 20 0 "[ . 1 . 2]" 1 216 1 3 TRP HE3 2 17 LYS HB3 2.970 . 4.140 3.261 2.481 4.158 0.018 20 0 "[ . 1 . 2]" 1 217 2 3 TYR QE 2 23 PHE QE 5.775 . 9.750 5.677 4.178 7.489 . 0 0 "[ . 1 . 2]" 1 218 1 19 GLN HA 2 20 LEU HB2 2.395 . 2.990 3.092 3.052 3.143 0.153 5 0 "[ . 1 . 2]" 1 219 1 3 TRP HE3 1 22 ILE HA 3.650 . 5.500 5.269 4.433 5.557 0.057 6 0 "[ . 1 . 2]" 1 220 1 12 GLY H 2 11 CYS HB2 3.650 . 5.500 4.142 3.553 4.652 . 0 0 "[ . 1 . 2]" 1 221 1 6 GLU HB3 2 17 LYS QE 3.530 . 5.260 4.484 2.273 5.235 . 0 0 "[ . 1 . 2]" 1 222 1 3 TRP HZ2 1 25 MET QG 3.575 . 5.350 4.190 2.251 5.379 0.029 4 0 "[ . 1 . 2]" 1 223 1 6 GLU HB2 2 17 LYS QE 3.995 . 6.190 5.376 3.770 5.990 . 0 0 "[ . 1 . 2]" 1 224 1 10 LEU HG 1 11 CYS H 2.505 . 3.210 3.299 3.265 3.443 0.233 2 0 "[ . 1 . 2]" 1 225 1 9 LYS QE 2 12 HIS HA 4.090 . 6.380 4.537 3.098 6.402 0.022 13 0 "[ . 1 . 2]" 1 226 2 10 CYS HB3 2 15 CYS HB3 3.650 . 5.500 3.947 3.563 5.552 0.052 12 0 "[ . 1 . 2]" 1 227 2 3 TYR HB3 2 23 PHE QE 4.680 . 7.560 5.651 2.736 7.590 0.030 6 0 "[ . 1 . 2]" 1 228 2 3 TYR HB3 2 23 PHE QD 4.650 . 7.500 5.124 3.022 6.765 . 0 0 "[ . 1 . 2]" 1 229 2 20 LEU HA 2 23 PHE QD 3.980 . 6.160 3.210 2.582 4.690 . 0 0 "[ . 1 . 2]" 1 230 2 8 ASN HA 2 12 HIS HD2 2.985 . 4.170 3.121 2.615 4.007 . 0 0 "[ . 1 . 2]" 1 231 2 8 ASN QB 2 12 HIS HD2 4.090 . 6.380 3.624 2.925 5.119 . 0 0 "[ . 1 . 2]" 1 232 1 19 GLN HE22 2 20 LEU HB3 3.030 . 4.260 4.296 4.180 4.338 0.078 7 0 "[ . 1 . 2]" 1 233 2 20 LEU HB3 2 23 PHE QD 4.260 . 6.720 5.057 4.496 5.574 . 0 0 "[ . 1 . 2]" 1 234 2 22 ARG HG2 2 23 PHE H 3.650 . 5.500 3.747 2.940 4.953 . 0 0 "[ . 1 . 2]" 1 235 2 22 ARG HG3 2 23 PHE H 2.860 . 3.920 3.487 2.854 4.015 0.095 13 0 "[ . 1 . 2]" 1 236 1 20 ILE QG 1 21 ALA H 4.090 . 6.380 4.117 3.986 4.718 . 0 0 "[ . 1 . 2]" 1 237 1 1 ASP HA 1 3 TRP HZ3 3.590 . 5.380 5.294 3.846 5.501 0.121 13 0 "[ . 1 . 2]" 1 238 1 10 LEU HB2 1 15 LEU HA 2.955 . 4.110 3.034 2.584 3.485 . 0 0 "[ . 1 . 2]" 1 239 1 10 LEU HB3 1 15 LEU HA 2.580 . 3.360 3.056 2.387 3.684 0.324 11 0 "[ . 1 . 2]" 1 240 1 6 GLU HB3 2 17 LYS HB3 2.350 . 2.900 2.878 2.525 2.980 0.080 2 0 "[ . 1 . 2]" 1 241 2 10 CYS HB2 2 15 CYS HB3 3.510 . 5.220 3.250 1.920 5.253 0.033 12 0 "[ . 1 . 2]" 1 242 2 3 TYR QD 2 23 PHE QD 5.780 . 9.760 3.606 2.638 4.459 . 0 0 "[ . 1 . 2]" 1 243 2 3 TYR QE 2 23 PHE QD 5.775 . 9.750 4.235 3.127 6.066 . 0 0 "[ . 1 . 2]" 1 244 1 3 TRP HD1 1 28 TRP HD1 2.100 . 2.400 2.336 1.923 2.511 0.111 10 0 "[ . 1 . 2]" 1 245 1 6 GLU HB2 2 17 LYS HB3 2.705 . 3.610 3.224 2.035 3.681 0.071 19 0 "[ . 1 . 2]" 1 246 2 17 LYS HG2 2 18 ARG H 3.650 . 5.500 5.004 4.761 5.294 . 0 0 "[ . 1 . 2]" 1 247 1 3 TRP HE3 2 17 LYS HG2 2.720 . 3.640 2.782 2.078 3.490 . 0 0 "[ . 1 . 2]" 1 248 1 3 TRP HZ3 2 17 LYS HG2 3.590 . 5.380 2.992 2.131 4.916 . 0 0 "[ . 1 . 2]" 1 249 1 3 TRP HZ3 2 17 LYS HB3 2.985 . 4.170 4.202 4.011 4.284 0.114 8 0 "[ . 1 . 2]" 1 250 1 22 ILE QG 1 23 CYS H 3.175 . 4.550 4.120 3.729 4.656 0.106 17 0 "[ . 1 . 2]" 1 251 1 6 GLU HB3 2 17 LYS HG2 2.455 . 3.110 3.154 3.112 3.205 0.095 20 0 "[ . 1 . 2]" 1 252 1 19 GLN QG 2 3 TYR QE 5.155 . 8.510 5.097 3.671 7.702 . 0 0 "[ . 1 . 2]" 1 253 2 13 VAL MG1 2 14 GLY H 4.165 . 6.530 3.820 2.242 3.941 . 0 0 "[ . 1 . 2]" 1 254 2 13 VAL MG2 2 14 GLY H 4.165 . 6.530 2.031 1.853 4.127 . 0 0 "[ . 1 . 2]" 1 255 1 7 VAL MG1 1 8 ILE H 4.165 . 6.530 4.022 3.838 4.219 . 0 0 "[ . 1 . 2]" 1 256 1 7 VAL MG2 1 8 ILE H 3.325 . 4.850 2.656 2.437 3.048 . 0 0 "[ . 1 . 2]" 1 257 1 8 ILE MG 1 9 LYS H 4.100 . 6.400 3.571 2.809 3.740 . 0 0 "[ . 1 . 2]" 1 258 2 12 HIS H 2 13 VAL MG1 4.165 . 6.530 4.709 4.617 4.828 . 0 0 "[ . 1 . 2]" 1 259 2 12 HIS H 2 13 VAL MG2 4.165 . 6.530 4.058 3.855 5.488 . 0 0 "[ . 1 . 2]" 1 260 2 7 ALA MB 2 8 ASN H 3.185 . 4.570 2.363 2.271 2.510 . 0 0 "[ . 1 . 2]" 1 261 2 6 LEU MD2 2 7 ALA H 4.165 . 6.530 4.036 3.288 4.327 . 0 0 "[ . 1 . 2]" 1 262 2 5 ALA MB 2 6 LEU H 3.080 . 4.360 2.429 2.240 2.810 . 0 0 "[ . 1 . 2]" 1 263 1 27 THR MG 1 28 TRP H 3.590 . 5.380 3.573 1.758 4.010 0.042 10 0 "[ . 1 . 2]" 1 264 1 8 ILE MD 1 9 LYS H 4.165 . 6.530 4.180 3.527 4.589 . 0 0 "[ . 1 . 2]" 1 265 1 15 LEU HA 1 18 ALA MB 2.895 . 3.990 2.875 2.557 3.631 . 0 0 "[ . 1 . 2]" 1 266 1 16 VAL MG1 1 17 ARG H 3.715 . 5.630 3.524 3.375 3.760 . 0 0 "[ . 1 . 2]" 1 267 2 21 ALA MB 2 22 ARG H 3.235 . 4.670 2.625 2.392 2.918 . 0 0 "[ . 1 . 2]" 1 268 2 6 LEU MD1 2 7 ALA H 4.165 . 6.530 4.442 4.211 4.568 . 0 0 "[ . 1 . 2]" 1 269 1 18 ALA MB 1 19 GLN H 2.985 . 4.170 2.459 2.234 2.599 . 0 0 "[ . 1 . 2]" 1 270 2 3 TYR QE 2 6 LEU MD1 4.995 . 8.190 6.034 4.369 7.462 . 0 0 "[ . 1 . 2]" 1 271 2 16 THR MG 2 17 LYS H 4.165 . 6.530 3.484 3.335 3.621 . 0 0 "[ . 1 . 2]" 1 272 2 16 THR MG 2 19 SER H 4.165 . 6.530 4.431 4.159 4.685 . 0 0 "[ . 1 . 2]" 1 273 2 17 LYS HA 2 20 LEU MD1 2.985 . 4.170 2.081 1.851 4.247 0.077 17 0 "[ . 1 . 2]" 1 274 2 17 LYS HA 2 20 LEU MD2 2.895 . 3.990 3.938 1.868 4.100 0.110 11 0 "[ . 1 . 2]" 1 275 2 18 ARG HA 2 21 ALA MB 3.015 . 4.230 2.105 1.900 2.340 . 0 0 "[ . 1 . 2]" 1 276 1 3 TRP HZ3 2 21 ALA MB 3.805 . 5.810 4.500 2.378 5.814 0.004 6 0 "[ . 1 . 2]" 1 277 2 20 LEU MD1 2 21 ALA H 3.480 . 5.160 3.530 3.333 4.323 . 0 0 "[ . 1 . 2]" 1 278 2 20 LEU MD2 2 21 ALA H 4.165 . 6.530 4.765 3.334 5.008 . 0 0 "[ . 1 . 2]" 1 279 2 12 HIS HD2 2 13 VAL MG1 3.805 . 5.810 5.850 5.826 5.867 0.057 11 0 "[ . 1 . 2]" 1 280 2 12 HIS HD2 2 13 VAL MG2 4.025 . 6.250 5.699 5.468 6.410 0.160 8 0 "[ . 1 . 2]" 1 281 2 3 TYR QD 2 6 LEU MD2 5.235 . 8.670 3.463 2.283 4.934 . 0 0 "[ . 1 . 2]" 1 282 1 7 VAL MG1 2 16 THR HA 3.280 . 4.760 4.457 4.182 4.742 . 0 0 "[ . 1 . 2]" 1 283 1 7 VAL MG2 2 16 THR HA 3.805 . 5.810 3.080 2.693 3.420 . 0 0 "[ . 1 . 2]" 1 284 1 7 VAL MG2 2 15 CYS HA 4.165 . 6.530 3.298 2.150 3.733 . 0 0 "[ . 1 . 2]" 1 285 2 15 CYS HA 2 16 THR MG 3.995 . 6.190 3.721 3.593 3.848 . 0 0 "[ . 1 . 2]" 1 286 1 15 LEU MD1 1 16 VAL H 3.650 . 5.500 4.365 4.063 4.593 . 0 0 "[ . 1 . 2]" 1 287 1 15 LEU MD2 1 16 VAL H 4.165 . 6.530 4.476 3.951 4.737 . 0 0 "[ . 1 . 2]" 1 288 1 19 GLN HE22 2 20 LEU MD1 4.165 . 6.530 6.012 4.040 6.552 0.022 15 0 "[ . 1 . 2]" 1 289 2 3 TYR QE 2 6 LEU MD2 4.255 . 6.710 3.843 1.984 5.734 . 0 0 "[ . 1 . 2]" 1 290 1 21 ALA MB 1 22 ILE H 3.015 . 4.230 2.612 2.374 3.010 . 0 0 "[ . 1 . 2]" 1 291 1 10 LEU MD1 1 14 GLU H 4.165 . 6.530 6.211 4.610 6.568 0.038 8 0 "[ . 1 . 2]" 1 292 1 7 VAL MG2 2 15 CYS H 3.700 . 5.600 2.883 2.697 3.134 . 0 0 "[ . 1 . 2]" 1 293 1 19 GLN HA 2 20 LEU MD1 3.730 . 5.660 4.445 3.419 4.824 . 0 0 "[ . 1 . 2]" 1 294 1 19 GLN HA 2 20 LEU MD2 3.805 . 5.810 3.473 3.046 4.767 . 0 0 "[ . 1 . 2]" 1 295 1 7 VAL MG1 2 16 THR MG 4.090 . 6.380 3.749 3.440 4.078 . 0 0 "[ . 1 . 2]" 1 296 1 7 VAL MG2 2 16 THR MG 4.680 . 7.560 2.943 2.515 3.408 . 0 0 "[ . 1 . 2]" 1 297 1 7 VAL MG1 2 16 THR HB 4.165 . 6.530 5.754 5.366 6.111 . 0 0 "[ . 1 . 2]" 1 298 1 10 LEU MD2 1 14 GLU HB2 4.165 . 6.530 3.528 2.936 5.331 . 0 0 "[ . 1 . 2]" 1 299 1 10 LEU MD2 1 14 GLU HB3 3.360 . 4.920 2.536 1.856 4.930 0.010 13 0 "[ . 1 . 2]" 1 300 1 10 LEU MD1 1 14 GLU HB3 2.940 . 4.080 3.764 2.153 4.115 0.035 7 0 "[ . 1 . 2]" 1 301 1 10 LEU MD1 1 14 GLU HB2 3.790 . 5.780 4.434 2.596 4.892 . 0 0 "[ . 1 . 2]" 1 302 1 10 LEU MD1 1 11 CYS H 3.450 . 5.100 4.086 2.634 4.237 . 0 0 "[ . 1 . 2]" 1 303 1 10 LEU MD2 1 11 CYS H 4.165 . 6.530 3.945 3.789 4.310 . 0 0 "[ . 1 . 2]" 1 304 1 19 GLN QG 2 20 LEU MD1 4.600 . 7.400 3.794 2.425 4.119 . 0 0 "[ . 1 . 2]" 1 305 1 19 GLN QG 2 20 LEU MD2 4.600 . 7.400 2.148 1.859 3.583 . 0 0 "[ . 1 . 2]" 1 306 1 8 ILE MD 1 18 ALA MB 4.075 . 6.350 2.684 2.100 3.506 . 0 0 "[ . 1 . 2]" 1 307 1 8 ILE MG 1 18 ALA MB 4.215 . 6.630 4.091 3.260 5.349 . 0 0 "[ . 1 . 2]" 1 308 1 3 TRP HZ3 1 22 ILE MD 3.340 . 4.880 2.968 1.951 3.821 . 0 0 "[ . 1 . 2]" 1 309 1 3 TRP HZ3 1 22 ILE MG 3.730 . 5.660 3.645 2.161 5.643 . 0 0 "[ . 1 . 2]" 1 310 1 19 GLN HA 1 22 ILE MD 3.745 . 5.690 3.695 2.169 5.476 . 0 0 "[ . 1 . 2]" 1 311 1 22 ILE MD 2 21 ALA HA 2.940 . 4.080 3.142 2.378 4.181 0.101 13 0 "[ . 1 . 2]" 1 312 2 12 HIS HB2 2 13 VAL MG2 4.165 . 6.530 3.207 2.874 4.126 . 0 0 "[ . 1 . 2]" 1 313 2 12 HIS HB3 2 13 VAL MG2 4.165 . 6.530 3.789 3.400 4.197 . 0 0 "[ . 1 . 2]" 1 314 2 12 HIS HB3 2 13 VAL MG1 3.465 . 5.130 2.859 2.522 4.918 . 0 0 "[ . 1 . 2]" 1 315 2 12 HIS HB2 2 13 VAL MG1 3.730 . 5.660 3.326 3.147 4.116 . 0 0 "[ . 1 . 2]" 1 316 2 9 LYS QE 2 13 VAL MG2 4.600 . 7.400 3.520 2.054 5.429 . 0 0 "[ . 1 . 2]" 1 317 2 9 LYS QE 2 13 VAL MG1 4.600 . 7.400 5.133 3.511 6.897 . 0 0 "[ . 1 . 2]" 1 318 1 22 ILE MD 1 23 CYS H 3.590 . 5.380 4.337 3.630 4.684 . 0 0 "[ . 1 . 2]" 1 319 1 20 ILE MD 1 21 ALA H 3.530 . 5.260 4.690 4.311 5.030 . 0 0 "[ . 1 . 2]" 1 320 1 16 VAL MG2 1 17 ARG H 3.635 . 5.470 3.743 3.652 3.843 . 0 0 "[ . 1 . 2]" 1 321 2 20 LEU MD2 2 23 PHE QD 5.225 . 8.650 5.678 4.647 6.318 . 0 0 "[ . 1 . 2]" 1 322 2 6 LEU MD2 2 23 PHE QE 4.340 . 6.880 3.547 2.838 5.285 . 0 0 "[ . 1 . 2]" 1 323 1 8 ILE MG 2 17 LYS QE 3.595 . 5.390 3.346 2.252 4.412 . 0 0 "[ . 1 . 2]" 1 324 1 8 ILE MD 2 17 LYS QE 4.275 . 6.750 2.731 2.087 4.152 . 0 0 "[ . 1 . 2]" 1 325 2 2 LEU H 2 5 ALA MB 3.480 . 5.160 4.521 4.273 4.896 . 0 0 "[ . 1 . 2]" 1 326 1 20 ILE H 1 21 ALA MB 4.165 . 6.530 4.425 4.328 4.496 . 0 0 "[ . 1 . 2]" 1 327 1 3 TRP HH2 1 22 ILE MD 3.465 . 5.130 4.085 2.474 5.164 0.034 2 0 "[ . 1 . 2]" 1 328 1 5 GLU HA 2 16 THR MG 3.325 . 4.850 4.336 3.395 4.930 0.080 10 0 "[ . 1 . 2]" 1 329 1 7 VAL HA 2 16 THR MG 3.745 . 5.690 3.323 2.861 3.843 . 0 0 "[ . 1 . 2]" 1 330 1 13 ARG HA 1 16 VAL MG1 2.940 . 4.080 4.027 3.676 4.111 0.031 8 0 "[ . 1 . 2]" 1 331 2 9 LYS HA 2 13 VAL MG1 3.235 . 4.670 4.509 3.527 4.700 0.030 13 0 "[ . 1 . 2]" 1 332 1 15 LEU MD1 2 7 ALA HA 2.955 . 4.110 2.758 1.829 3.992 . 0 0 "[ . 1 . 2]" 1 333 2 6 LEU MD2 2 20 LEU HB2 2.910 . 4.020 4.087 4.026 4.186 0.166 11 0 "[ . 1 . 2]" 1 334 1 10 LEU HB2 1 15 LEU MD2 3.250 . 4.700 3.359 2.104 4.722 0.022 1 0 "[ . 1 . 2]" 1 335 1 15 LEU MD2 1 18 ALA MB 4.230 . 6.660 4.399 3.387 5.360 . 0 0 "[ . 1 . 2]" 1 336 1 10 LEU MD2 1 15 LEU HA 3.080 . 4.360 3.077 2.624 3.637 . 0 0 "[ . 1 . 2]" 1 337 1 7 VAL MG2 2 14 GLY HA2 2.970 . 4.140 4.159 3.930 4.231 0.091 10 0 "[ . 1 . 2]" 1 338 1 7 VAL MG2 2 14 GLY HA3 3.530 . 5.260 3.115 2.781 3.324 . 0 0 "[ . 1 . 2]" 1 339 1 13 ARG HA 1 16 VAL MG2 3.635 . 5.470 2.552 2.194 3.135 . 0 0 "[ . 1 . 2]" 1 340 1 11 CYS HB2 1 15 LEU MD2 3.480 . 5.160 4.895 3.866 5.239 0.079 12 0 "[ . 1 . 2]" 1 341 1 11 CYS HB2 1 15 LEU MD1 3.155 . 4.510 4.561 4.150 4.751 0.241 17 0 "[ . 1 . 2]" 1 342 1 11 CYS HB3 1 15 LEU MD2 3.325 . 4.850 4.825 4.422 4.945 0.095 9 0 "[ . 1 . 2]" 1 343 2 4 SER HA 2 7 ALA MB 3.205 . 4.610 2.601 2.122 3.653 . 0 0 "[ . 1 . 2]" 1 344 2 16 THR MG 2 18 ARG H 3.575 . 5.350 4.275 3.886 4.723 . 0 0 "[ . 1 . 2]" 1 345 1 8 ILE MD 2 17 LYS HA 3.855 . 5.910 3.660 2.678 4.931 . 0 0 "[ . 1 . 2]" 1 346 1 10 LEU MD2 1 18 ALA H 3.825 . 5.850 3.793 3.215 5.540 . 0 0 "[ . 1 . 2]" 1 347 1 10 LEU MD2 1 18 ALA MB 3.750 . 5.700 2.439 1.964 3.656 . 0 0 "[ . 1 . 2]" 1 348 1 6 GLU HB2 1 8 ILE MG 3.915 . 6.030 4.974 4.127 5.599 . 0 0 "[ . 1 . 2]" 1 349 2 6 LEU MD2 2 20 LEU HG 2.675 . 3.550 2.488 1.991 3.675 0.125 17 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 30 _Distance_constraint_stats_list.Viol_count 77 _Distance_constraint_stats_list.Viol_total 45.856 _Distance_constraint_stats_list.Viol_max 0.093 _Distance_constraint_stats_list.Viol_rms 0.0134 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0038 _Distance_constraint_stats_list.Viol_average_violations_only 0.0298 _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 11 CYS 0.233 0.057 10 0 "[ . 1 . 2]" 1 12 GLY 0.952 0.093 18 0 "[ . 1 . 2]" 1 13 ARG 0.000 0.000 . 0 "[ . 1 . 2]" 1 14 GLU 0.024 0.024 2 0 "[ . 1 . 2]" 1 15 LEU 0.233 0.057 10 0 "[ . 1 . 2]" 1 16 VAL 0.952 0.093 18 0 "[ . 1 . 2]" 1 17 ARG 0.093 0.045 2 0 "[ . 1 . 2]" 1 18 ALA 0.042 0.024 2 0 "[ . 1 . 2]" 1 20 ILE 0.034 0.017 10 0 "[ . 1 . 2]" 1 21 ALA 0.093 0.045 2 0 "[ . 1 . 2]" 1 22 ILE 0.018 0.017 8 0 "[ . 1 . 2]" 1 24 GLY 0.034 0.017 10 0 "[ . 1 . 2]" 2 2 LEU 0.011 0.007 19 0 "[ . 1 . 2]" 2 5 ALA 0.018 0.018 6 0 "[ . 1 . 2]" 2 6 LEU 0.011 0.007 19 0 "[ . 1 . 2]" 2 7 ALA 0.288 0.065 8 0 "[ . 1 . 2]" 2 8 ASN 0.000 0.000 . 0 "[ . 1 . 2]" 2 9 LYS 0.018 0.018 6 0 "[ . 1 . 2]" 2 11 CYS 0.288 0.065 8 0 "[ . 1 . 2]" 2 12 HIS 0.000 0.000 . 0 "[ . 1 . 2]" 2 16 THR 0.480 0.086 12 0 "[ . 1 . 2]" 2 18 ARG 0.143 0.049 20 0 "[ . 1 . 2]" 2 20 LEU 0.480 0.086 12 0 "[ . 1 . 2]" 2 22 ARG 0.143 0.049 20 0 "[ . 1 . 2]" 2 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 2 2 LEU O 2 6 LEU H 1.600 . 2.300 2.074 1.821 2.307 0.007 19 0 "[ . 1 . 2]" 2 2 2 2 LEU O 2 6 LEU N 2.400 . 3.300 2.999 2.797 3.243 . 0 0 "[ . 1 . 2]" 2 3 2 5 ALA O 2 9 LYS H 1.600 . 2.300 1.897 1.713 2.318 0.018 6 0 "[ . 1 . 2]" 2 4 2 5 ALA O 2 9 LYS N 2.400 . 3.300 2.833 2.668 3.282 . 0 0 "[ . 1 . 2]" 2 5 2 7 ALA O 2 11 CYS H 1.600 . 2.300 2.219 1.956 2.365 0.065 8 0 "[ . 1 . 2]" 2 6 2 7 ALA O 2 11 CYS N 2.400 . 3.300 3.044 2.812 3.189 . 0 0 "[ . 1 . 2]" 2 7 2 8 ASN O 2 12 HIS H 1.600 . 2.300 1.969 1.779 2.248 . 0 0 "[ . 1 . 2]" 2 8 2 8 ASN O 2 12 HIS N 2.400 . 3.300 2.830 2.685 2.980 . 0 0 "[ . 1 . 2]" 2 9 2 16 THR O 2 20 LEU H 1.600 . 2.300 2.288 2.157 2.386 0.086 12 0 "[ . 1 . 2]" 2 10 2 16 THR O 2 20 LEU N 2.400 . 3.300 3.190 3.064 3.286 . 0 0 "[ . 1 . 2]" 2 11 2 18 ARG O 2 22 ARG H 1.600 . 2.300 2.215 2.034 2.349 0.049 20 0 "[ . 1 . 2]" 2 12 2 18 ARG O 2 22 ARG N 2.400 . 3.300 3.013 2.814 3.224 . 0 0 "[ . 1 . 2]" 2 13 2 20 LEU O 2 24 CYS H 1.600 . 2.300 1.835 1.651 2.214 . 0 0 "[ . 1 . 2]" 2 14 2 20 LEU O 2 24 CYS N 2.400 . 3.300 2.717 2.612 2.873 . 0 0 "[ . 1 . 2]" 2 15 1 11 CYS O 1 15 LEU H 1.600 . 2.300 2.236 2.005 2.357 0.057 10 0 "[ . 1 . 2]" 2 16 1 11 CYS O 1 15 LEU N 2.400 . 3.300 3.114 2.873 3.233 . 0 0 "[ . 1 . 2]" 2 17 1 12 GLY O 1 16 VAL H 1.600 . 2.300 2.331 2.202 2.393 0.093 18 0 "[ . 1 . 2]" 2 18 1 12 GLY O 1 16 VAL N 2.400 . 3.300 3.247 3.111 3.326 0.026 5 0 "[ . 1 . 2]" 2 19 1 13 ARG O 1 17 ARG H 1.600 . 2.300 1.884 1.794 2.015 . 0 0 "[ . 1 . 2]" 2 20 1 13 ARG O 1 17 ARG N 2.400 . 3.300 2.806 2.732 2.931 . 0 0 "[ . 1 . 2]" 2 21 1 14 GLU O 1 18 ALA H 1.600 . 2.300 2.028 1.852 2.324 0.024 2 0 "[ . 1 . 2]" 2 22 1 14 GLU O 1 18 ALA N 2.400 . 3.300 2.962 2.802 3.273 . 0 0 "[ . 1 . 2]" 2 23 1 16 VAL O 1 20 ILE H 1.600 . 2.300 1.800 1.715 1.928 . 0 0 "[ . 1 . 2]" 2 24 1 16 VAL O 1 20 ILE N 2.400 . 3.300 2.779 2.697 2.875 . 0 0 "[ . 1 . 2]" 2 25 1 17 ARG O 1 21 ALA H 1.600 . 2.300 2.125 1.847 2.345 0.045 2 0 "[ . 1 . 2]" 2 26 1 17 ARG O 1 21 ALA N 2.400 . 3.300 3.005 2.753 3.251 . 0 0 "[ . 1 . 2]" 2 27 1 18 ALA O 1 22 ILE H 1.600 . 2.300 2.067 1.828 2.317 0.017 8 0 "[ . 1 . 2]" 2 28 1 18 ALA O 1 22 ILE N 2.400 . 3.300 2.915 2.763 3.123 . 0 0 "[ . 1 . 2]" 2 29 1 20 ILE O 1 24 GLY H 1.600 . 2.300 2.101 1.877 2.317 0.017 10 0 "[ . 1 . 2]" 2 30 1 20 ILE O 1 24 GLY N 2.400 . 3.300 2.914 2.727 3.061 . 0 0 "[ . 1 . 2]" 2 stop_ save_
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