NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
641785 | 6pin | 30619 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pin 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 273 _Distance_constraint_stats_list.Viol_count 229 _Distance_constraint_stats_list.Viol_total 125.273 _Distance_constraint_stats_list.Viol_max 0.132 _Distance_constraint_stats_list.Viol_rms 0.0076 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0011 _Distance_constraint_stats_list.Viol_average_violations_only 0.0274 _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 LYS 0.383 0.091 16 0 "[ . 1 . 2]" 1 2 TRP 0.511 0.091 16 0 "[ . 1 . 2]" 1 3 CYS 0.038 0.031 14 0 "[ . 1 . 2]" 1 4 PHE 0.093 0.025 13 0 "[ . 1 . 2]" 1 5 ARG 0.415 0.047 10 0 "[ . 1 . 2]" 1 6 VAL 1.228 0.077 19 0 "[ . 1 . 2]" 1 7 CYS 0.087 0.023 9 0 "[ . 1 . 2]" 1 8 TYR 1.307 0.092 14 0 "[ . 1 . 2]" 1 9 ARG 1.027 0.092 14 0 "[ . 1 . 2]" 1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 1 11 ILE 0.412 0.102 10 0 "[ . 1 . 2]" 1 12 CYS 1.496 0.102 10 0 "[ . 1 . 2]" 1 13 TYR 1.884 0.132 6 0 "[ . 1 . 2]" 1 14 ARG 0.275 0.060 1 0 "[ . 1 . 2]" 1 15 ARG 2.081 0.132 6 0 "[ . 1 . 2]" 1 16 CYS 0.214 0.058 15 0 "[ . 1 . 2]" 1 17 ARG 0.215 0.091 15 0 "[ . 1 . 2]" 1 18 GLY 0.034 0.034 14 0 "[ . 1 . 2]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 LYS HA 1 1 LYS HG2 2.950 . 4.100 3.373 2.427 3.875 . 0 0 "[ . 1 . 2]" 1 2 1 1 LYS HA 1 1 LYS QG 2.670 . 3.540 3.069 2.353 3.398 . 0 0 "[ . 1 . 2]" 1 3 1 1 LYS HA 1 1 LYS HG3 2.950 . 4.100 3.600 3.135 3.836 . 0 0 "[ . 1 . 2]" 1 4 1 1 LYS QB 1 1 LYS QE 3.130 . 4.460 3.180 1.927 3.847 . 0 0 "[ . 1 . 2]" 1 5 1 1 LYS QB 1 1 LYS QZ 3.570 . 5.340 3.664 3.390 3.966 . 0 0 "[ . 1 . 2]" 1 6 1 1 LYS QB 1 2 TRP H 3.010 . 4.220 3.576 2.465 3.956 . 0 0 "[ . 1 . 2]" 1 7 1 1 LYS QB 1 18 GLY HA3 3.310 . 4.820 4.410 4.285 4.598 . 0 0 "[ . 1 . 2]" 1 8 1 1 LYS HB2 1 2 TRP H 3.420 . 5.040 3.898 2.502 4.424 . 0 0 "[ . 1 . 2]" 1 9 1 1 LYS HB3 1 2 TRP H 3.420 . 5.040 4.269 3.709 4.463 . 0 0 "[ . 1 . 2]" 1 10 1 1 LYS QG 1 2 TRP H 3.010 . 4.220 3.456 2.580 4.221 0.001 16 0 "[ . 1 . 2]" 1 11 1 1 LYS HG2 1 2 TRP H 3.315 . 4.830 4.037 3.024 4.921 0.091 16 0 "[ . 1 . 2]" 1 12 1 1 LYS HG3 1 2 TRP H 3.315 . 4.830 3.792 2.798 4.860 0.030 3 0 "[ . 1 . 2]" 1 13 1 2 TRP H 1 2 TRP HB2 2.445 . 3.090 2.912 2.639 3.104 0.014 16 0 "[ . 1 . 2]" 1 14 1 2 TRP H 1 2 TRP HB3 2.420 . 3.040 2.443 2.270 2.614 . 0 0 "[ . 1 . 2]" 1 15 1 2 TRP H 1 3 CYS H 3.295 . 4.790 4.321 4.104 4.432 . 0 0 "[ . 1 . 2]" 1 16 1 2 TRP H 1 3 CYS HA 3.650 . 5.500 5.038 4.781 5.363 . 0 0 "[ . 1 . 2]" 1 17 1 2 TRP H 1 16 CYS HA 3.650 . 5.500 4.912 4.489 5.497 . 0 0 "[ . 1 . 2]" 1 18 1 2 TRP H 1 16 CYS HB3 3.625 . 5.450 4.655 4.158 5.452 0.002 6 0 "[ . 1 . 2]" 1 19 1 2 TRP H 1 17 ARG H 3.055 . 4.310 3.657 3.214 4.309 . 0 0 "[ . 1 . 2]" 1 20 1 2 TRP H 1 18 GLY H 3.620 . 5.440 4.535 4.268 4.888 . 0 0 "[ . 1 . 2]" 1 21 1 2 TRP H 1 18 GLY HA2 3.615 . 5.430 4.521 4.274 4.857 . 0 0 "[ . 1 . 2]" 1 22 1 2 TRP H 1 18 GLY HA3 2.880 . 3.960 3.388 3.119 3.620 . 0 0 "[ . 1 . 2]" 1 23 1 2 TRP HA 1 3 CYS H 2.145 . 2.490 2.114 2.063 2.192 . 0 0 "[ . 1 . 2]" 1 24 1 2 TRP HB2 1 2 TRP HD1 2.610 . 3.420 3.046 2.973 3.171 . 0 0 "[ . 1 . 2]" 1 25 1 2 TRP HB2 1 2 TRP HE1 3.455 . 5.110 4.926 4.889 4.974 . 0 0 "[ . 1 . 2]" 1 26 1 2 TRP HB2 1 2 TRP HE3 2.780 . 3.760 3.700 3.581 3.767 0.007 13 0 "[ . 1 . 2]" 1 27 1 2 TRP HB2 1 3 CYS H 3.140 . 4.480 4.252 4.088 4.370 . 0 0 "[ . 1 . 2]" 1 28 1 2 TRP HB3 1 2 TRP HE3 2.530 . 3.260 2.390 2.349 2.466 . 0 0 "[ . 1 . 2]" 1 29 1 2 TRP HB3 1 3 CYS H 3.115 . 4.430 4.320 4.120 4.435 0.005 16 0 "[ . 1 . 2]" 1 30 1 2 TRP HB3 1 17 ARG H 2.990 . 4.180 3.748 3.339 4.047 . 0 0 "[ . 1 . 2]" 1 31 1 2 TRP HD1 1 3 CYS H 3.250 . 4.700 3.063 2.645 3.477 . 0 0 "[ . 1 . 2]" 1 32 1 2 TRP HD1 1 4 PHE QD 3.450 . 5.100 4.880 4.159 5.125 0.025 13 0 "[ . 1 . 2]" 1 33 1 2 TRP HZ2 1 4 PHE QB 3.150 . 4.500 2.964 2.597 3.483 . 0 0 "[ . 1 . 2]" 1 34 1 3 CYS H 1 3 CYS HB2 2.440 . 3.080 2.540 2.469 2.599 . 0 0 "[ . 1 . 2]" 1 35 1 3 CYS H 1 3 CYS HB3 2.890 . 3.980 3.694 3.659 3.731 . 0 0 "[ . 1 . 2]" 1 36 1 3 CYS H 1 4 PHE H 3.250 . 4.700 4.332 4.226 4.460 . 0 0 "[ . 1 . 2]" 1 37 1 3 CYS H 1 4 PHE QD 3.310 . 4.820 4.416 4.178 4.689 . 0 0 "[ . 1 . 2]" 1 38 1 3 CYS H 1 17 ARG H 3.420 . 5.040 4.825 4.576 5.071 0.031 14 0 "[ . 1 . 2]" 1 39 1 3 CYS HA 1 4 PHE H 2.105 . 2.410 2.122 2.076 2.236 . 0 0 "[ . 1 . 2]" 1 40 1 3 CYS HA 1 4 PHE QD 2.740 . 3.680 3.062 2.678 3.439 . 0 0 "[ . 1 . 2]" 1 41 1 3 CYS HA 1 4 PHE QE 3.565 . 5.330 4.328 4.029 4.740 . 0 0 "[ . 1 . 2]" 1 42 1 3 CYS HB3 1 4 PHE H 2.695 . 3.590 3.186 2.797 3.445 . 0 0 "[ . 1 . 2]" 1 43 1 4 PHE H 1 4 PHE QB 2.545 . 3.290 3.109 3.005 3.188 . 0 0 "[ . 1 . 2]" 1 44 1 4 PHE H 1 4 PHE QD 2.680 . 3.560 2.602 2.192 2.878 . 0 0 "[ . 1 . 2]" 1 45 1 4 PHE H 1 17 ARG H 3.325 . 4.850 4.454 4.134 4.736 . 0 0 "[ . 1 . 2]" 1 46 1 4 PHE HA 1 5 ARG QB 3.190 . 4.580 3.972 3.844 4.076 . 0 0 "[ . 1 . 2]" 1 47 1 4 PHE QD 1 5 ARG H 3.030 . 4.260 3.790 3.548 4.050 . 0 0 "[ . 1 . 2]" 1 48 1 4 PHE QD 1 6 VAL HB 3.600 . 5.400 5.051 4.515 5.406 0.006 7 0 "[ . 1 . 2]" 1 49 1 4 PHE QE 1 16 CYS HA 3.650 . 5.500 3.834 3.059 4.666 . 0 0 "[ . 1 . 2]" 1 50 1 4 PHE QE 1 17 ARG H 3.090 . 4.380 2.972 2.414 3.700 . 0 0 "[ . 1 . 2]" 1 51 1 4 PHE QE 1 17 ARG QB 2.915 . 4.030 2.109 1.829 3.153 . 0 0 "[ . 1 . 2]" 1 52 1 5 ARG H 1 5 ARG HB2 2.445 . 3.090 2.756 2.513 2.923 . 0 0 "[ . 1 . 2]" 1 53 1 5 ARG H 1 5 ARG HB3 2.445 . 3.090 2.397 2.297 2.645 . 0 0 "[ . 1 . 2]" 1 54 1 5 ARG H 1 5 ARG HD2 3.650 . 5.500 5.049 4.752 5.294 . 0 0 "[ . 1 . 2]" 1 55 1 5 ARG H 1 5 ARG HD3 3.650 . 5.500 4.801 4.648 5.151 . 0 0 "[ . 1 . 2]" 1 56 1 5 ARG H 1 5 ARG HG2 3.300 . 4.800 4.347 4.263 4.531 . 0 0 "[ . 1 . 2]" 1 57 1 5 ARG H 1 5 ARG QG 2.990 . 4.180 3.956 3.913 4.046 . 0 0 "[ . 1 . 2]" 1 58 1 5 ARG H 1 5 ARG HG3 3.300 . 4.800 4.554 4.475 4.630 . 0 0 "[ . 1 . 2]" 1 59 1 5 ARG H 1 6 VAL H 3.440 . 5.080 4.443 4.371 4.503 . 0 0 "[ . 1 . 2]" 1 60 1 5 ARG HA 1 5 ARG HD2 3.650 . 5.500 4.362 4.278 4.449 . 0 0 "[ . 1 . 2]" 1 61 1 5 ARG HA 1 5 ARG QD 3.315 . 4.830 4.009 3.946 4.069 . 0 0 "[ . 1 . 2]" 1 62 1 5 ARG HA 1 5 ARG HD3 3.650 . 5.500 4.678 4.627 4.715 . 0 0 "[ . 1 . 2]" 1 63 1 5 ARG HA 1 5 ARG HE 3.530 . 5.260 5.181 4.889 5.300 0.040 12 0 "[ . 1 . 2]" 1 64 1 5 ARG HA 1 5 ARG HG2 2.765 . 3.730 3.174 2.992 3.331 . 0 0 "[ . 1 . 2]" 1 65 1 5 ARG HA 1 5 ARG HG3 2.765 . 3.730 2.639 2.488 2.731 . 0 0 "[ . 1 . 2]" 1 66 1 5 ARG HA 1 6 VAL H 2.115 . 2.430 2.161 2.083 2.214 . 0 0 "[ . 1 . 2]" 1 67 1 5 ARG HA 1 13 TYR H 3.435 . 5.070 4.541 4.317 4.783 . 0 0 "[ . 1 . 2]" 1 68 1 5 ARG QB 1 5 ARG QD 2.550 . 3.300 2.097 2.035 2.144 . 0 0 "[ . 1 . 2]" 1 69 1 5 ARG QB 1 12 CYS HB3 3.570 . 5.340 4.523 4.288 4.953 . 0 0 "[ . 1 . 2]" 1 70 1 5 ARG HB2 1 5 ARG HE 3.385 . 4.970 4.394 4.198 4.524 . 0 0 "[ . 1 . 2]" 1 71 1 5 ARG HB3 1 5 ARG HE 3.385 . 4.970 4.375 4.160 4.611 . 0 0 "[ . 1 . 2]" 1 72 1 5 ARG HD2 1 6 VAL H 3.650 . 5.500 5.442 5.269 5.533 0.033 18 0 "[ . 1 . 2]" 1 73 1 5 ARG HD3 1 6 VAL H 3.650 . 5.500 5.419 5.091 5.547 0.047 10 0 "[ . 1 . 2]" 1 74 1 5 ARG HE 1 5 ARG QG 2.735 . 3.670 2.294 2.192 2.482 . 0 0 "[ . 1 . 2]" 1 75 1 5 ARG QG 1 6 VAL H 2.695 . 3.590 2.811 2.556 2.962 . 0 0 "[ . 1 . 2]" 1 76 1 5 ARG HG2 1 6 VAL H 2.955 . 4.110 3.142 2.742 3.350 . 0 0 "[ . 1 . 2]" 1 77 1 5 ARG HG2 1 13 TYR H 3.460 . 5.120 4.487 3.587 5.016 . 0 0 "[ . 1 . 2]" 1 78 1 5 ARG HG3 1 6 VAL H 2.955 . 4.110 3.193 2.947 3.384 . 0 0 "[ . 1 . 2]" 1 79 1 5 ARG HG3 1 13 TYR H 3.460 . 5.120 4.174 3.762 4.623 . 0 0 "[ . 1 . 2]" 1 80 1 6 VAL H 1 6 VAL HB 2.515 . 3.230 2.699 2.608 2.773 . 0 0 "[ . 1 . 2]" 1 81 1 6 VAL H 1 6 VAL QG 2.580 . 3.360 2.578 2.360 2.780 . 0 0 "[ . 1 . 2]" 1 82 1 6 VAL H 1 7 CYS HA 3.530 . 5.260 4.658 4.596 4.732 . 0 0 "[ . 1 . 2]" 1 83 1 6 VAL H 1 12 CYS HA 3.265 . 4.730 4.156 4.022 4.297 . 0 0 "[ . 1 . 2]" 1 84 1 6 VAL H 1 12 CYS HB2 3.650 . 5.500 5.544 5.511 5.577 0.077 19 0 "[ . 1 . 2]" 1 85 1 6 VAL H 1 12 CYS HB3 3.185 . 4.570 3.990 3.911 4.074 . 0 0 "[ . 1 . 2]" 1 86 1 6 VAL H 1 13 TYR H 2.510 . 3.220 2.900 2.715 3.107 . 0 0 "[ . 1 . 2]" 1 87 1 6 VAL H 1 13 TYR HB2 3.650 . 5.500 5.219 5.019 5.399 . 0 0 "[ . 1 . 2]" 1 88 1 6 VAL HA 1 6 VAL QG 2.445 . 3.090 2.162 2.136 2.175 . 0 0 "[ . 1 . 2]" 1 89 1 6 VAL HA 1 7 CYS H 2.115 . 2.430 2.160 2.120 2.220 . 0 0 "[ . 1 . 2]" 1 90 1 6 VAL HA 1 7 CYS HA 3.255 . 4.710 4.350 4.325 4.383 . 0 0 "[ . 1 . 2]" 1 91 1 6 VAL HB 1 13 TYR H 3.180 . 4.560 3.330 3.071 3.657 . 0 0 "[ . 1 . 2]" 1 92 1 6 VAL HB 1 13 TYR QD 3.140 . 4.480 3.015 2.656 3.271 . 0 0 "[ . 1 . 2]" 1 93 1 6 VAL HB 1 13 TYR QE 3.650 . 5.500 2.657 2.304 2.976 . 0 0 "[ . 1 . 2]" 1 94 1 6 VAL HB 1 15 ARG H 3.420 . 5.040 4.860 4.466 5.074 0.034 16 0 "[ . 1 . 2]" 1 95 1 6 VAL QG 1 7 CYS H 2.620 . 3.440 2.744 2.499 2.931 . 0 0 "[ . 1 . 2]" 1 96 1 6 VAL QG 1 8 TYR H 3.445 . 5.090 3.910 3.703 4.079 . 0 0 "[ . 1 . 2]" 1 97 1 6 VAL QG 1 13 TYR H 3.270 . 4.740 3.890 3.748 4.090 . 0 0 "[ . 1 . 2]" 1 98 1 6 VAL QG 1 13 TYR QD 2.640 . 3.480 3.248 3.028 3.487 0.007 14 0 "[ . 1 . 2]" 1 99 1 6 VAL MG1 1 13 TYR H 3.605 . 5.410 4.295 4.062 4.487 . 0 0 "[ . 1 . 2]" 1 100 1 6 VAL MG2 1 13 TYR H 3.605 . 5.410 4.457 4.197 4.805 . 0 0 "[ . 1 . 2]" 1 101 1 7 CYS H 1 7 CYS HB2 2.315 . 2.830 2.539 2.472 2.631 . 0 0 "[ . 1 . 2]" 1 102 1 7 CYS H 1 7 CYS HB3 2.835 . 3.870 3.693 3.637 3.754 . 0 0 "[ . 1 . 2]" 1 103 1 7 CYS H 1 8 TYR H 3.230 . 4.660 4.248 4.164 4.309 . 0 0 "[ . 1 . 2]" 1 104 1 7 CYS HA 1 8 TYR H 2.120 . 2.440 2.058 1.999 2.108 . 0 0 "[ . 1 . 2]" 1 105 1 7 CYS HA 1 11 ILE H 3.555 . 5.310 4.595 4.329 4.858 . 0 0 "[ . 1 . 2]" 1 106 1 7 CYS HA 1 12 CYS H 3.225 . 4.650 4.239 4.147 4.361 . 0 0 "[ . 1 . 2]" 1 107 1 7 CYS HA 1 12 CYS HA 2.255 . 2.710 1.970 1.906 2.029 . 0 0 "[ . 1 . 2]" 1 108 1 7 CYS HA 1 12 CYS HB3 3.175 . 4.550 3.537 3.428 3.752 . 0 0 "[ . 1 . 2]" 1 109 1 7 CYS HA 1 13 TYR H 2.820 . 3.840 3.466 3.337 3.559 . 0 0 "[ . 1 . 2]" 1 110 1 7 CYS HA 1 13 TYR QD 3.650 . 5.500 4.838 4.505 5.175 . 0 0 "[ . 1 . 2]" 1 111 1 7 CYS HB2 1 10 GLY H 3.650 . 5.500 4.853 4.198 5.405 . 0 0 "[ . 1 . 2]" 1 112 1 7 CYS HB2 1 12 CYS HA 3.650 . 5.500 4.676 4.573 4.755 . 0 0 "[ . 1 . 2]" 1 113 1 7 CYS HB3 1 8 TYR H 2.615 . 3.430 3.394 3.237 3.453 0.023 9 0 "[ . 1 . 2]" 1 114 1 7 CYS HB3 1 10 GLY H 2.965 . 4.130 3.502 3.080 4.048 . 0 0 "[ . 1 . 2]" 1 115 1 7 CYS HB3 1 11 ILE H 3.650 . 5.500 4.682 4.219 5.069 . 0 0 "[ . 1 . 2]" 1 116 1 7 CYS HB3 1 12 CYS HA 3.215 . 4.630 3.932 3.730 4.091 . 0 0 "[ . 1 . 2]" 1 117 1 8 TYR H 1 8 TYR HB2 2.670 . 3.540 3.005 2.769 3.165 . 0 0 "[ . 1 . 2]" 1 118 1 8 TYR H 1 8 TYR HB3 2.770 . 3.740 2.612 2.398 2.835 . 0 0 "[ . 1 . 2]" 1 119 1 8 TYR H 1 8 TYR QD 3.210 . 4.620 4.292 4.138 4.415 . 0 0 "[ . 1 . 2]" 1 120 1 8 TYR H 1 9 ARG HA 3.650 . 5.500 5.540 5.513 5.592 0.092 14 0 "[ . 1 . 2]" 1 121 1 8 TYR H 1 10 GLY H 3.005 . 4.210 3.552 3.423 3.768 . 0 0 "[ . 1 . 2]" 1 122 1 8 TYR H 1 11 ILE H 2.720 . 3.640 3.244 2.978 3.519 . 0 0 "[ . 1 . 2]" 1 123 1 8 TYR H 1 11 ILE HB 2.995 . 4.190 3.453 3.041 3.931 . 0 0 "[ . 1 . 2]" 1 124 1 8 TYR H 1 11 ILE MG 3.490 . 5.180 4.190 3.973 4.414 . 0 0 "[ . 1 . 2]" 1 125 1 8 TYR H 1 12 CYS HA 2.735 . 3.670 3.196 3.055 3.363 . 0 0 "[ . 1 . 2]" 1 126 1 8 TYR H 1 13 TYR QE 3.540 . 5.280 3.822 3.262 4.172 . 0 0 "[ . 1 . 2]" 1 127 1 8 TYR HA 1 8 TYR HB2 2.340 . 2.880 2.501 2.440 2.586 . 0 0 "[ . 1 . 2]" 1 128 1 8 TYR HA 1 8 TYR QD 2.610 . 3.420 2.745 2.434 3.145 . 0 0 "[ . 1 . 2]" 1 129 1 8 TYR HA 1 9 ARG H 2.270 . 2.740 2.114 2.066 2.184 . 0 0 "[ . 1 . 2]" 1 130 1 8 TYR HA 1 9 ARG QB 3.475 . 5.150 4.437 4.298 4.554 . 0 0 "[ . 1 . 2]" 1 131 1 8 TYR HB2 1 9 ARG H 3.360 . 4.920 4.436 4.348 4.559 . 0 0 "[ . 1 . 2]" 1 132 1 8 TYR HB2 1 12 CYS HA 3.650 . 5.500 5.440 5.134 5.536 0.036 8 0 "[ . 1 . 2]" 1 133 1 8 TYR HB2 1 13 TYR QE 3.185 . 4.570 3.105 2.207 3.976 . 0 0 "[ . 1 . 2]" 1 134 1 8 TYR HB3 1 9 ARG H 3.060 . 4.320 4.319 4.160 4.372 0.052 1 0 "[ . 1 . 2]" 1 135 1 8 TYR HB3 1 10 GLY H 3.650 . 5.500 5.076 4.883 5.306 . 0 0 "[ . 1 . 2]" 1 136 1 8 TYR HB3 1 11 ILE H 3.270 . 4.740 4.289 3.928 4.757 0.017 10 0 "[ . 1 . 2]" 1 137 1 8 TYR HB3 1 12 CYS HA 3.650 . 5.500 5.152 4.879 5.445 . 0 0 "[ . 1 . 2]" 1 138 1 8 TYR HB3 1 13 TYR QE 3.275 . 4.750 2.410 2.080 2.885 . 0 0 "[ . 1 . 2]" 1 139 1 8 TYR QD 1 9 ARG H 2.990 . 4.180 3.981 3.564 4.184 0.004 20 0 "[ . 1 . 2]" 1 140 1 8 TYR QD 1 9 ARG QB 2.900 . 4.000 3.441 2.679 3.984 . 0 0 "[ . 1 . 2]" 1 141 1 8 TYR QD 1 9 ARG QG 3.370 . 4.940 3.256 2.650 3.989 . 0 0 "[ . 1 . 2]" 1 142 1 9 ARG H 1 9 ARG HA 2.170 . 2.540 2.236 2.208 2.267 . 0 0 "[ . 1 . 2]" 1 143 1 9 ARG H 1 9 ARG HB2 3.000 . 4.200 3.576 3.420 3.652 . 0 0 "[ . 1 . 2]" 1 144 1 9 ARG H 1 9 ARG HB3 3.000 . 4.200 4.076 4.028 4.108 . 0 0 "[ . 1 . 2]" 1 145 1 9 ARG H 1 9 ARG HG2 2.790 . 3.780 3.534 3.361 3.670 . 0 0 "[ . 1 . 2]" 1 146 1 9 ARG H 1 9 ARG QG 2.535 . 3.270 2.815 2.603 2.909 . 0 0 "[ . 1 . 2]" 1 147 1 9 ARG H 1 9 ARG HG3 2.790 . 3.780 2.960 2.700 3.074 . 0 0 "[ . 1 . 2]" 1 148 1 9 ARG H 1 10 GLY H 2.610 . 3.420 2.634 2.522 2.761 . 0 0 "[ . 1 . 2]" 1 149 1 9 ARG H 1 11 ILE H 3.175 . 4.550 4.206 3.989 4.423 . 0 0 "[ . 1 . 2]" 1 150 1 9 ARG HA 1 9 ARG HD2 3.650 . 5.500 4.583 4.257 4.876 . 0 0 "[ . 1 . 2]" 1 151 1 9 ARG HA 1 9 ARG HD3 3.650 . 5.500 4.556 4.289 4.831 . 0 0 "[ . 1 . 2]" 1 152 1 9 ARG HA 1 9 ARG HE 3.650 . 5.500 4.686 3.982 5.334 . 0 0 "[ . 1 . 2]" 1 153 1 9 ARG HA 1 9 ARG HG2 2.905 . 4.010 2.537 2.408 2.627 . 0 0 "[ . 1 . 2]" 1 154 1 9 ARG HA 1 9 ARG QG 2.490 . 3.180 2.421 2.305 2.488 . 0 0 "[ . 1 . 2]" 1 155 1 9 ARG HA 1 9 ARG HG3 2.905 . 4.010 3.068 2.877 3.222 . 0 0 "[ . 1 . 2]" 1 156 1 9 ARG HA 1 10 GLY H 2.440 . 3.080 2.907 2.711 3.039 . 0 0 "[ . 1 . 2]" 1 157 1 9 ARG HA 1 11 ILE H 3.320 . 4.840 4.394 4.281 4.559 . 0 0 "[ . 1 . 2]" 1 158 1 9 ARG QB 1 9 ARG QD 2.545 . 3.290 2.235 2.060 2.374 . 0 0 "[ . 1 . 2]" 1 159 1 9 ARG QB 1 9 ARG HE 3.160 . 4.520 2.848 1.870 3.914 . 0 0 "[ . 1 . 2]" 1 160 1 9 ARG QB 1 10 GLY H 2.980 . 4.160 3.759 3.673 3.859 . 0 0 "[ . 1 . 2]" 1 161 1 9 ARG QB 1 11 ILE H 3.180 . 4.560 3.455 3.265 3.773 . 0 0 "[ . 1 . 2]" 1 162 1 9 ARG HB2 1 9 ARG HE 3.525 . 5.250 3.378 1.893 4.473 . 0 0 "[ . 1 . 2]" 1 163 1 9 ARG HB3 1 9 ARG HE 3.525 . 5.250 3.388 1.954 4.533 . 0 0 "[ . 1 . 2]" 1 164 1 9 ARG HE 1 9 ARG QG 2.630 . 3.460 2.418 2.185 2.777 . 0 0 "[ . 1 . 2]" 1 165 1 10 GLY H 1 10 GLY QA 2.185 . 2.570 2.294 2.255 2.328 . 0 0 "[ . 1 . 2]" 1 166 1 10 GLY H 1 11 ILE H 2.465 . 3.130 2.564 2.333 2.801 . 0 0 "[ . 1 . 2]" 1 167 1 11 ILE H 1 11 ILE HB 2.410 . 3.020 2.504 2.422 2.598 . 0 0 "[ . 1 . 2]" 1 168 1 11 ILE H 1 11 ILE MD 2.835 . 3.870 3.678 3.469 3.828 . 0 0 "[ . 1 . 2]" 1 169 1 11 ILE H 1 11 ILE HG12 2.705 . 3.610 3.482 2.272 3.619 0.009 8 0 "[ . 1 . 2]" 1 170 1 11 ILE H 1 11 ILE HG13 2.705 . 3.610 2.386 2.115 3.657 0.047 10 0 "[ . 1 . 2]" 1 171 1 11 ILE H 1 11 ILE MG 2.900 . 4.000 3.778 3.756 3.821 . 0 0 "[ . 1 . 2]" 1 172 1 11 ILE H 1 12 CYS HA 3.625 . 5.450 4.995 4.829 5.084 . 0 0 "[ . 1 . 2]" 1 173 1 11 ILE HA 1 11 ILE MD 2.920 . 4.040 3.779 2.067 3.893 . 0 0 "[ . 1 . 2]" 1 174 1 11 ILE HA 1 11 ILE HG12 2.865 . 3.930 2.610 2.494 2.924 . 0 0 "[ . 1 . 2]" 1 175 1 11 ILE HA 1 11 ILE QG 2.615 . 3.430 2.483 2.390 2.826 . 0 0 "[ . 1 . 2]" 1 176 1 11 ILE HA 1 11 ILE HG13 2.865 . 3.930 3.115 3.030 3.747 . 0 0 "[ . 1 . 2]" 1 177 1 11 ILE HA 1 11 ILE MG 2.460 . 3.120 2.402 2.341 2.453 . 0 0 "[ . 1 . 2]" 1 178 1 11 ILE HA 1 12 CYS H 2.115 . 2.430 2.160 2.038 2.199 . 0 0 "[ . 1 . 2]" 1 179 1 11 ILE HA 1 12 CYS HA 3.300 . 4.800 4.359 4.304 4.380 . 0 0 "[ . 1 . 2]" 1 180 1 11 ILE HB 1 11 ILE MD 2.485 . 3.170 2.476 2.401 3.227 0.057 10 0 "[ . 1 . 2]" 1 181 1 11 ILE HB 1 12 CYS H 3.080 . 4.360 4.278 4.067 4.359 . 0 0 "[ . 1 . 2]" 1 182 1 11 ILE HB 1 13 TYR QE 3.105 . 4.410 3.719 3.191 4.206 . 0 0 "[ . 1 . 2]" 1 183 1 11 ILE MD 1 12 CYS H 3.585 . 5.370 5.247 3.579 5.393 0.023 1 0 "[ . 1 . 2]" 1 184 1 11 ILE QG 1 11 ILE MG 2.325 . 2.850 2.331 2.309 2.363 . 0 0 "[ . 1 . 2]" 1 185 1 11 ILE QG 1 12 CYS H 3.090 . 4.380 4.319 4.120 4.482 0.102 10 0 "[ . 1 . 2]" 1 186 1 11 ILE HG12 1 11 ILE MG 2.560 . 3.320 2.432 2.366 3.194 . 0 0 "[ . 1 . 2]" 1 187 1 11 ILE HG13 1 11 ILE MG 2.560 . 3.320 3.173 2.428 3.220 . 0 0 "[ . 1 . 2]" 1 188 1 11 ILE MG 1 12 CYS H 2.580 . 3.360 2.983 2.635 3.133 . 0 0 "[ . 1 . 2]" 1 189 1 11 ILE MG 1 12 CYS HA 3.225 . 4.650 3.810 3.707 3.928 . 0 0 "[ . 1 . 2]" 1 190 1 11 ILE MG 1 13 TYR H 3.330 . 4.860 4.186 3.941 4.676 . 0 0 "[ . 1 . 2]" 1 191 1 11 ILE MG 1 13 TYR QD 2.860 . 3.920 2.257 2.025 2.579 . 0 0 "[ . 1 . 2]" 1 192 1 11 ILE MG 1 13 TYR QE 2.805 . 3.810 3.562 2.707 3.816 0.006 9 0 "[ . 1 . 2]" 1 193 1 12 CYS H 1 12 CYS HB2 2.310 . 2.820 2.639 2.581 2.715 . 0 0 "[ . 1 . 2]" 1 194 1 12 CYS H 1 12 CYS HB3 2.860 . 3.920 3.714 3.683 3.750 . 0 0 "[ . 1 . 2]" 1 195 1 12 CYS H 1 13 TYR H 3.315 . 4.830 4.335 4.250 4.489 . 0 0 "[ . 1 . 2]" 1 196 1 12 CYS HA 1 13 TYR H 2.125 . 2.450 2.062 2.000 2.140 . 0 0 "[ . 1 . 2]" 1 197 1 12 CYS HA 1 13 TYR QD 2.930 . 4.060 3.884 3.526 4.072 0.012 16 0 "[ . 1 . 2]" 1 198 1 12 CYS HB2 1 13 TYR H 2.935 . 4.070 4.028 3.850 4.107 0.037 20 0 "[ . 1 . 2]" 1 199 1 12 CYS HB3 1 13 TYR H 2.545 . 3.290 3.153 2.856 3.299 0.009 15 0 "[ . 1 . 2]" 1 200 1 13 TYR H 1 13 TYR HB2 2.895 . 3.990 3.755 3.673 3.808 . 0 0 "[ . 1 . 2]" 1 201 1 13 TYR H 1 13 TYR HB3 2.825 . 3.850 3.394 3.273 3.524 . 0 0 "[ . 1 . 2]" 1 202 1 13 TYR H 1 13 TYR QD 2.610 . 3.420 3.128 2.997 3.249 . 0 0 "[ . 1 . 2]" 1 203 1 13 TYR H 1 13 TYR QE 3.445 . 5.090 4.266 4.136 4.375 . 0 0 "[ . 1 . 2]" 1 204 1 13 TYR H 1 14 ARG H 3.100 . 4.400 4.369 4.312 4.413 0.013 14 0 "[ . 1 . 2]" 1 205 1 13 TYR HA 1 14 ARG H 2.440 . 3.080 2.336 2.168 2.524 . 0 0 "[ . 1 . 2]" 1 206 1 13 TYR HB2 1 14 ARG H 2.435 . 3.070 2.568 2.229 2.863 . 0 0 "[ . 1 . 2]" 1 207 1 13 TYR QD 1 14 ARG H 3.120 . 4.440 3.824 3.410 4.163 . 0 0 "[ . 1 . 2]" 1 208 1 13 TYR QD 1 15 ARG HB2 2.855 . 3.910 3.977 3.840 4.042 0.132 6 0 "[ . 1 . 2]" 1 209 1 13 TYR QD 1 15 ARG HB3 3.295 . 4.790 4.778 4.690 4.843 0.053 3 0 "[ . 1 . 2]" 1 210 1 13 TYR QD 1 15 ARG QD 3.105 . 4.410 3.013 2.463 3.568 . 0 0 "[ . 1 . 2]" 1 211 1 13 TYR QD 1 15 ARG HG2 2.905 . 4.010 1.865 1.819 1.970 . 0 0 "[ . 1 . 2]" 1 212 1 13 TYR QD 1 15 ARG HG3 3.195 . 4.590 3.168 2.707 3.536 . 0 0 "[ . 1 . 2]" 1 213 1 13 TYR QE 1 15 ARG HB2 3.165 . 4.530 4.182 3.850 4.542 0.012 16 0 "[ . 1 . 2]" 1 214 1 13 TYR QE 1 15 ARG QD 3.115 . 4.430 3.349 2.572 4.357 . 0 0 "[ . 1 . 2]" 1 215 1 13 TYR QE 1 15 ARG HG2 2.930 . 4.060 2.695 2.149 3.357 . 0 0 "[ . 1 . 2]" 1 216 1 13 TYR QE 1 15 ARG HG3 3.090 . 4.380 2.521 2.203 2.832 . 0 0 "[ . 1 . 2]" 1 217 1 14 ARG H 1 14 ARG QB 2.275 . 2.750 2.347 2.242 2.542 . 0 0 "[ . 1 . 2]" 1 218 1 14 ARG H 1 14 ARG HG2 3.405 . 5.010 4.202 2.500 4.710 . 0 0 "[ . 1 . 2]" 1 219 1 14 ARG H 1 14 ARG QG 2.980 . 4.160 3.748 2.467 4.169 0.009 1 0 "[ . 1 . 2]" 1 220 1 14 ARG H 1 14 ARG HG3 3.405 . 5.010 4.364 3.785 4.787 . 0 0 "[ . 1 . 2]" 1 221 1 14 ARG HA 1 14 ARG HE 3.160 . 4.520 3.994 3.220 4.580 0.060 1 0 "[ . 1 . 2]" 1 222 1 14 ARG QB 1 14 ARG QD 2.565 . 3.330 2.524 2.234 2.829 . 0 0 "[ . 1 . 2]" 1 223 1 14 ARG QB 1 14 ARG HE 3.560 . 5.320 2.620 1.802 4.072 . 0 0 "[ . 1 . 2]" 1 224 1 14 ARG QD 1 15 ARG H 3.285 . 4.770 3.613 2.595 4.789 0.019 18 0 "[ . 1 . 2]" 1 225 1 15 ARG H 1 15 ARG HB2 2.470 . 3.140 2.513 2.338 2.672 . 0 0 "[ . 1 . 2]" 1 226 1 15 ARG H 1 15 ARG HB3 2.860 . 3.920 3.709 3.613 3.808 . 0 0 "[ . 1 . 2]" 1 227 1 15 ARG H 1 15 ARG HG2 2.710 . 3.620 3.160 2.930 3.364 . 0 0 "[ . 1 . 2]" 1 228 1 15 ARG HA 1 15 ARG HD2 2.840 . 3.880 2.781 1.991 3.893 0.013 8 0 "[ . 1 . 2]" 1 229 1 15 ARG HA 1 15 ARG HD3 2.840 . 3.880 3.154 1.935 3.682 . 0 0 "[ . 1 . 2]" 1 230 1 15 ARG HA 1 15 ARG HE 3.520 . 5.240 3.123 1.782 4.681 0.018 19 0 "[ . 1 . 2]" 1 231 1 15 ARG HA 1 15 ARG HG2 2.750 . 3.700 2.997 2.788 3.154 . 0 0 "[ . 1 . 2]" 1 232 1 15 ARG HA 1 15 ARG HG3 2.860 . 3.920 3.740 3.694 3.820 . 0 0 "[ . 1 . 2]" 1 233 1 15 ARG HA 1 16 CYS H 2.155 . 2.510 2.246 2.034 2.422 . 0 0 "[ . 1 . 2]" 1 234 1 15 ARG HB2 1 15 ARG HE 3.310 . 4.820 3.879 3.503 4.756 . 0 0 "[ . 1 . 2]" 1 235 1 15 ARG HB2 1 16 CYS H 2.970 . 4.140 3.961 3.736 4.198 0.058 15 0 "[ . 1 . 2]" 1 236 1 15 ARG HB2 1 16 CYS HA 3.450 . 5.100 4.841 4.688 5.013 . 0 0 "[ . 1 . 2]" 1 237 1 15 ARG HB3 1 15 ARG QD 2.720 . 3.640 2.730 2.393 3.135 . 0 0 "[ . 1 . 2]" 1 238 1 15 ARG HB3 1 15 ARG HE 3.015 . 4.230 3.033 2.012 4.274 0.044 2 0 "[ . 1 . 2]" 1 239 1 15 ARG HB3 1 16 CYS HA 3.195 . 4.590 4.388 4.106 4.582 . 0 0 "[ . 1 . 2]" 1 240 1 15 ARG HB3 1 16 CYS HB2 3.650 . 5.500 5.352 5.187 5.531 0.031 14 0 "[ . 1 . 2]" 1 241 1 15 ARG HE 1 15 ARG HG2 2.785 . 3.770 3.107 2.384 3.617 . 0 0 "[ . 1 . 2]" 1 242 1 15 ARG HE 1 15 ARG HG3 2.910 . 4.020 2.896 2.413 3.663 . 0 0 "[ . 1 . 2]" 1 243 1 16 CYS H 1 16 CYS HB2 2.330 . 2.860 2.624 2.416 2.778 . 0 0 "[ . 1 . 2]" 1 244 1 16 CYS H 1 17 ARG H 3.230 . 4.660 4.210 3.916 4.390 . 0 0 "[ . 1 . 2]" 1 245 1 16 CYS HA 1 17 ARG H 2.130 . 2.460 2.098 2.001 2.234 . 0 0 "[ . 1 . 2]" 1 246 1 17 ARG H 1 17 ARG HB2 2.695 . 3.590 3.027 2.758 3.681 0.091 15 0 "[ . 1 . 2]" 1 247 1 17 ARG H 1 17 ARG HB3 2.695 . 3.590 2.620 2.338 3.151 . 0 0 "[ . 1 . 2]" 1 248 1 17 ARG H 1 17 ARG HD2 3.650 . 5.500 5.125 4.439 5.506 0.006 16 0 "[ . 1 . 2]" 1 249 1 17 ARG H 1 17 ARG HD3 3.650 . 5.500 5.021 4.642 5.342 . 0 0 "[ . 1 . 2]" 1 250 1 17 ARG H 1 17 ARG HG2 3.400 . 5.000 4.362 2.235 4.913 . 0 0 "[ . 1 . 2]" 1 251 1 17 ARG H 1 17 ARG QG 3.095 . 4.390 3.945 2.181 4.231 . 0 0 "[ . 1 . 2]" 1 252 1 17 ARG H 1 17 ARG HG3 3.400 . 5.000 4.546 3.043 4.891 . 0 0 "[ . 1 . 2]" 1 253 1 17 ARG H 1 18 GLY H 3.650 . 5.500 3.845 3.380 4.234 . 0 0 "[ . 1 . 2]" 1 254 1 17 ARG HA 1 17 ARG HD2 3.650 . 5.500 4.016 1.939 4.776 . 0 0 "[ . 1 . 2]" 1 255 1 17 ARG HA 1 17 ARG QD 3.270 . 4.740 3.681 1.918 4.511 . 0 0 "[ . 1 . 2]" 1 256 1 17 ARG HA 1 17 ARG HD3 3.650 . 5.500 4.391 2.849 5.545 0.045 15 0 "[ . 1 . 2]" 1 257 1 17 ARG HA 1 17 ARG HE 3.650 . 5.500 4.970 4.506 5.444 . 0 0 "[ . 1 . 2]" 1 258 1 17 ARG HA 1 17 ARG HG2 2.890 . 3.980 3.246 2.510 3.866 . 0 0 "[ . 1 . 2]" 1 259 1 17 ARG HA 1 17 ARG HG3 2.890 . 3.980 2.800 2.517 3.831 . 0 0 "[ . 1 . 2]" 1 260 1 17 ARG HA 1 18 GLY H 2.200 . 2.600 2.170 2.080 2.303 . 0 0 "[ . 1 . 2]" 1 261 1 17 ARG HA 1 18 GLY HA2 3.160 . 4.520 4.354 4.293 4.447 . 0 0 "[ . 1 . 2]" 1 262 1 17 ARG HA 1 18 GLY HA3 3.380 . 4.960 4.342 4.293 4.437 . 0 0 "[ . 1 . 2]" 1 263 1 17 ARG QB 1 17 ARG QG 2.070 . 2.340 2.065 1.992 2.086 . 0 0 "[ . 1 . 2]" 1 264 1 17 ARG QB 1 18 GLY H 3.135 . 4.470 3.938 3.499 4.009 . 0 0 "[ . 1 . 2]" 1 265 1 17 ARG HB2 1 17 ARG HE 3.650 . 5.500 4.289 2.170 4.631 . 0 0 "[ . 1 . 2]" 1 266 1 17 ARG HB2 1 18 GLY H 3.480 . 5.160 4.456 3.692 4.563 . 0 0 "[ . 1 . 2]" 1 267 1 17 ARG HB3 1 17 ARG HE 3.650 . 5.500 4.342 3.335 4.617 . 0 0 "[ . 1 . 2]" 1 268 1 17 ARG HB3 1 18 GLY H 3.480 . 5.160 4.399 4.261 4.482 . 0 0 "[ . 1 . 2]" 1 269 1 17 ARG QG 1 18 GLY H 3.160 . 4.520 3.664 3.149 4.399 . 0 0 "[ . 1 . 2]" 1 270 1 17 ARG QG 1 18 GLY HA3 3.420 . 5.040 3.974 3.616 5.074 0.034 14 0 "[ . 1 . 2]" 1 271 1 17 ARG HG2 1 18 GLY H 3.585 . 5.370 4.230 3.542 5.352 . 0 0 "[ . 1 . 2]" 1 272 1 17 ARG HG3 1 18 GLY H 3.585 . 5.370 4.117 3.528 5.220 . 0 0 "[ . 1 . 2]" 1 273 1 18 GLY H 1 18 GLY HA2 2.320 . 2.840 2.301 2.273 2.327 . 0 0 "[ . 1 . 2]" 1 stop_ save_
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