NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
469489 | 1agg | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1agg 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 270 _Distance_constraint_stats_list.Viol_count 1716 _Distance_constraint_stats_list.Viol_total 5220.834 _Distance_constraint_stats_list.Viol_max 0.506 _Distance_constraint_stats_list.Viol_rms 0.0765 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0336 _Distance_constraint_stats_list.Viol_average_violations_only 0.1268 _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 GLU 0.451 0.073 6 0 "[ . 1 . 2 ]" 1 2 ASP 0.919 0.083 20 0 "[ . 1 . 2 ]" 1 3 ASN 10.654 0.464 3 0 "[ . 1 . 2 ]" 1 4 CYS 18.519 0.464 3 0 "[ . 1 . 2 ]" 1 5 ILE 24.985 0.423 23 0 "[ . 1 . 2 ]" 1 6 ALA 16.782 0.410 22 0 "[ . 1 . 2 ]" 1 7 GLU 18.509 0.430 16 0 "[ . 1 . 2 ]" 1 8 ASP 11.902 0.406 11 0 "[ . 1 . 2 ]" 1 9 TYR 7.843 0.406 11 0 "[ . 1 . 2 ]" 1 10 GLY 9.347 0.375 3 0 "[ . 1 . 2 ]" 1 11 LYS 14.078 0.375 3 0 "[ . 1 . 2 ]" 1 12 CYS 12.560 0.293 10 0 "[ . 1 . 2 ]" 1 13 THR 8.707 0.341 16 0 "[ . 1 . 2 ]" 1 14 TRP 4.462 0.341 16 0 "[ . 1 . 2 ]" 1 15 GLY 0.784 0.060 11 0 "[ . 1 . 2 ]" 1 16 GLY 5.367 0.241 16 0 "[ . 1 . 2 ]" 1 17 THR 9.320 0.241 16 0 "[ . 1 . 2 ]" 1 18 LYS 11.866 0.281 10 0 "[ . 1 . 2 ]" 1 19 CYS 24.395 0.440 11 0 "[ . 1 . 2 ]" 1 20 CYS 30.547 0.423 23 0 "[ . 1 . 2 ]" 1 21 ARG 14.724 0.480 23 0 "[ . 1 . 2 ]" 1 22 GLY 16.174 0.480 23 0 "[ . 1 . 2 ]" 1 23 ARG 9.814 0.440 11 0 "[ . 1 . 2 ]" 1 24 PRO 0.289 0.063 15 0 "[ . 1 . 2 ]" 1 25 CYS 6.524 0.240 20 0 "[ . 1 . 2 ]" 1 26 ARG 3.255 0.251 9 0 "[ . 1 . 2 ]" 1 27 CYS 13.834 0.371 19 0 "[ . 1 . 2 ]" 1 28 SER 7.211 0.209 6 0 "[ . 1 . 2 ]" 1 29 MET 11.079 0.226 16 0 "[ . 1 . 2 ]" 1 30 ILE 10.690 0.506 21 1 "[ . 1 . 2+ ]" 1 31 GLY 6.247 0.506 21 1 "[ . 1 . 2+ ]" 1 32 THR 4.643 0.474 19 0 "[ . 1 . 2 ]" 1 33 ASN 7.685 0.474 19 0 "[ . 1 . 2 ]" 1 34 CYS 24.098 0.371 19 0 "[ . 1 . 2 ]" 1 35 GLU 15.937 0.358 15 0 "[ . 1 . 2 ]" 1 36 CYS 25.207 0.430 16 0 "[ . 1 . 2 ]" 1 37 THR 2.515 0.246 15 0 "[ . 1 . 2 ]" 1 38 PRO 4.938 0.328 9 0 "[ . 1 . 2 ]" 1 39 ARG 0.627 0.083 6 0 "[ . 1 . 2 ]" 1 40 LEU 0.782 0.077 7 0 "[ . 1 . 2 ]" 1 41 ILE 0.527 0.075 12 0 "[ . 1 . 2 ]" 1 42 MET 0.242 0.061 13 0 "[ . 1 . 2 ]" 1 43 GLU 1.676 0.169 12 0 "[ . 1 . 2 ]" 1 44 GLY 1.475 0.169 12 0 "[ . 1 . 2 ]" 1 45 LEU 0.446 0.078 17 0 "[ . 1 . 2 ]" 1 46 SER 0.831 0.078 17 0 "[ . 1 . 2 ]" 1 47 PHE 0.994 0.080 19 0 "[ . 1 . 2 ]" 1 48 ALA 0.609 0.080 19 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 5 ILE HG12 1 12 CYS HA 4.130 . 4.130 4.177 3.820 4.311 0.181 10 0 "[ . 1 . 2 ]" 1 2 1 5 ILE MG 1 12 CYS HA 4.400 . 5.400 4.217 3.887 4.387 . 0 0 "[ . 1 . 2 ]" 1 3 1 5 ILE MD 1 12 CYS HA 3.080 . 4.080 2.044 1.988 2.150 . 0 0 "[ . 1 . 2 ]" 1 4 1 5 ILE MG 1 19 CYS HA 3.260 . 4.260 3.532 3.411 3.675 . 0 0 "[ . 1 . 2 ]" 1 5 1 5 ILE HG13 1 19 CYS HA 3.570 . 3.570 3.575 3.405 3.664 0.094 10 0 "[ . 1 . 2 ]" 1 6 1 5 ILE MD 1 19 CYS HA 3.610 . 4.610 3.602 2.951 4.271 . 0 0 "[ . 1 . 2 ]" 1 7 1 11 LYS HA 1 35 GLU QG 3.040 . 4.040 3.387 3.272 3.724 . 0 0 "[ . 1 . 2 ]" 1 8 1 13 THR MG 1 16 GLY HA3 4.070 . 5.070 3.041 2.253 3.939 . 0 0 "[ . 1 . 2 ]" 1 9 1 9 TYR HA 1 35 GLU QG 4.510 . 5.510 4.463 3.971 5.013 . 0 0 "[ . 1 . 2 ]" 1 10 1 5 ILE MD 1 17 THR HA 4.730 . 5.730 4.279 4.159 4.494 . 0 0 "[ . 1 . 2 ]" 1 11 1 7 GLU HB2 1 10 GLY HA3 3.150 . 3.150 2.388 2.044 3.159 0.009 3 0 "[ . 1 . 2 ]" 1 12 1 5 ILE MG 1 10 GLY HA3 3.050 . 4.050 2.236 2.167 2.373 . 0 0 "[ . 1 . 2 ]" 1 13 1 5 ILE HG13 1 17 THR HB 3.360 . 3.360 2.558 2.239 3.447 0.087 20 0 "[ . 1 . 2 ]" 1 14 1 5 ILE HG12 1 17 THR HB 3.570 . 3.570 2.892 2.630 3.075 . 0 0 "[ . 1 . 2 ]" 1 15 1 5 ILE MG 1 17 THR HB 4.570 . 5.570 4.719 4.628 4.786 . 0 0 "[ . 1 . 2 ]" 1 16 1 5 ILE MD 1 17 THR HB 2.960 . 3.960 2.067 1.885 2.298 . 0 0 "[ . 1 . 2 ]" 1 17 1 13 THR MG 1 16 GLY HA2 3.610 . 4.610 3.792 3.645 4.066 . 0 0 "[ . 1 . 2 ]" 1 18 1 19 CYS HB2 1 23 ARG HB2 2.840 . 2.840 2.213 2.001 3.280 0.440 11 0 "[ . 1 . 2 ]" 1 19 1 19 CYS HB2 1 23 ARG HB3 3.160 . 3.160 2.440 1.905 2.771 . 0 0 "[ . 1 . 2 ]" 1 20 1 19 CYS HB2 1 23 ARG QG 3.600 . 4.600 3.722 2.200 4.015 . 0 0 "[ . 1 . 2 ]" 1 21 1 6 ALA MB 1 20 CYS HB2 3.350 . 4.350 2.870 2.391 3.307 . 0 0 "[ . 1 . 2 ]" 1 22 1 19 CYS HB3 1 23 ARG HB3 3.000 . 3.000 2.852 2.074 3.112 0.112 6 0 "[ . 1 . 2 ]" 1 23 1 19 CYS HB3 1 23 ARG QG 2.530 . 3.530 3.196 3.029 3.539 0.009 12 0 "[ . 1 . 2 ]" 1 24 1 19 CYS HB3 1 23 ARG HB2 2.890 . 2.890 2.185 2.025 3.027 0.137 11 0 "[ . 1 . 2 ]" 1 25 1 27 CYS HA 1 34 CYS HA 2.400 . 2.400 1.877 1.815 1.926 . 0 0 "[ . 1 . 2 ]" 1 26 1 27 CYS HB3 1 34 CYS HA 3.470 . 3.470 2.591 2.367 2.990 . 0 0 "[ . 1 . 2 ]" 1 27 1 27 CYS HB2 1 34 CYS HA 3.590 . 3.590 3.869 3.829 3.961 0.371 19 0 "[ . 1 . 2 ]" 1 28 1 25 CYS HB3 1 36 CYS HA 4.080 . 4.080 4.204 4.095 4.311 0.231 10 0 "[ . 1 . 2 ]" 1 29 1 25 CYS HB2 1 36 CYS HA 4.120 . 4.120 3.787 2.615 4.286 0.166 21 0 "[ . 1 . 2 ]" 1 30 1 27 CYS HA 1 34 CYS HB2 3.500 . 3.500 3.758 3.705 3.823 0.323 11 0 "[ . 1 . 2 ]" 1 31 1 4 CYS HB2 1 20 CYS HA 2.660 . 2.660 1.830 1.809 1.875 . 0 0 "[ . 1 . 2 ]" 1 32 1 37 THR HB 1 38 PRO HD3 4.260 . 4.260 4.223 3.530 4.506 0.246 15 0 "[ . 1 . 2 ]" 1 33 1 37 THR HB 1 38 PRO HD2 3.890 . 3.890 3.337 2.019 3.957 0.067 23 0 "[ . 1 . 2 ]" 1 34 1 6 ALA HA 1 20 CYS HB3 2.840 . 2.840 2.381 2.135 2.587 . 0 0 "[ . 1 . 2 ]" 1 35 1 11 LYS HA 1 35 GLU HA 2.550 . 2.550 2.546 2.387 2.667 0.117 22 0 "[ . 1 . 2 ]" 1 36 1 4 CYS HA 1 20 CYS HA 3.610 . 3.610 3.775 3.685 3.834 0.224 24 0 "[ . 1 . 2 ]" 1 37 1 13 THR HA 1 34 CYS HB2 3.520 . 3.520 2.448 2.168 3.017 . 0 0 "[ . 1 . 2 ]" 1 38 1 6 ALA HA 1 20 CYS HA 4.090 . 4.090 4.451 4.349 4.500 0.410 22 0 "[ . 1 . 2 ]" 1 39 1 5 ILE HA 1 19 CYS HA 4.090 . 4.090 4.178 4.106 4.270 0.180 23 0 "[ . 1 . 2 ]" 1 40 1 27 CYS HA 1 34 CYS HB3 3.600 . 3.600 2.376 2.229 2.662 . 0 0 "[ . 1 . 2 ]" 1 41 1 25 CYS HA 1 36 CYS HA 2.860 . 2.860 2.280 2.001 2.690 . 0 0 "[ . 1 . 2 ]" 1 42 1 35 GLU HA 1 35 GLU QG 2.660 . 3.660 2.818 2.621 3.290 . 0 0 "[ . 1 . 2 ]" 1 43 1 37 THR HA 1 38 PRO HD2 2.420 . 2.420 2.385 2.209 2.627 0.207 15 0 "[ . 1 . 2 ]" 1 44 1 37 THR HA 1 38 PRO HD3 2.460 . 2.460 2.275 2.104 2.487 0.027 2 0 "[ . 1 . 2 ]" 1 45 1 6 ALA HA 1 20 CYS HB2 2.680 . 2.680 2.101 2.047 2.270 . 0 0 "[ . 1 . 2 ]" 1 46 1 7 GLU HB3 1 10 GLY HA3 3.290 . 3.290 3.130 2.692 3.425 0.135 14 0 "[ . 1 . 2 ]" 1 47 1 5 ILE HG12 1 19 CYS HA 4.390 . 4.390 4.289 2.834 4.691 0.301 10 0 "[ . 1 . 2 ]" 1 48 1 5 ILE MG 1 10 GLY HA2 2.860 . 3.860 3.486 3.384 3.539 . 0 0 "[ . 1 . 2 ]" 1 49 1 34 CYS HA 1 35 GLU QG 3.630 . 4.630 3.693 3.439 3.978 . 0 0 "[ . 1 . 2 ]" 1 50 1 12 CYS HB3 1 25 CYS HB2 4.700 . 4.700 4.179 2.651 4.777 0.077 19 0 "[ . 1 . 2 ]" 1 51 1 13 THR HA 1 34 CYS HA 4.990 . 4.990 5.097 5.031 5.157 0.167 22 0 "[ . 1 . 2 ]" 1 52 1 12 CYS H 1 35 GLU HA 2.640 . 2.640 2.652 2.446 2.724 0.084 7 0 "[ . 1 . 2 ]" 1 53 1 36 CYS HA 1 37 THR H 2.330 . 2.330 2.302 2.202 2.374 0.044 8 0 "[ . 1 . 2 ]" 1 54 1 34 CYS HA 1 35 GLU H 2.210 . 2.210 2.438 2.393 2.470 0.260 5 0 "[ . 1 . 2 ]" 1 55 1 12 CYS HA 1 13 THR H 2.390 . 2.390 2.440 2.392 2.512 0.122 19 0 "[ . 1 . 2 ]" 1 56 1 4 CYS HA 1 5 ILE H 2.480 . 2.480 2.432 2.304 2.509 0.029 2 0 "[ . 1 . 2 ]" 1 57 1 27 CYS HA 1 28 SER H 2.390 . 2.390 2.403 2.336 2.512 0.122 6 0 "[ . 1 . 2 ]" 1 58 1 3 ASN HA 1 4 CYS H 2.730 . 2.730 2.537 1.787 3.194 0.464 3 0 "[ . 1 . 2 ]" 1 59 1 13 THR HB 1 14 TRP H 2.750 . 2.750 2.829 2.758 3.091 0.341 16 0 "[ . 1 . 2 ]" 1 60 1 5 ILE HA 1 6 ALA H 2.120 . 2.120 2.216 2.191 2.232 0.112 8 0 "[ . 1 . 2 ]" 1 61 1 18 LYS HA 1 19 CYS H 2.160 . 2.160 2.405 2.353 2.441 0.281 10 0 "[ . 1 . 2 ]" 1 62 1 32 THR HB 1 33 ASN H 2.490 . 2.490 2.548 2.302 2.840 0.350 21 0 "[ . 1 . 2 ]" 1 63 1 32 THR HA 1 33 ASN H 2.590 . 2.590 2.325 1.955 3.064 0.474 19 0 "[ . 1 . 2 ]" 1 64 1 28 SER HA 1 29 MET H 2.410 . 2.410 2.531 2.459 2.619 0.209 6 0 "[ . 1 . 2 ]" 1 65 1 14 TRP HA 1 15 GLY H 2.280 . 2.280 2.097 2.034 2.255 . 0 0 "[ . 1 . 2 ]" 1 66 1 43 GLU HA 1 44 GLY H 2.570 . 2.570 2.122 1.955 2.599 0.029 12 0 "[ . 1 . 2 ]" 1 67 1 41 ILE HA 1 42 MET H 2.310 . 2.310 2.132 2.069 2.332 0.022 15 0 "[ . 1 . 2 ]" 1 68 1 11 LYS HA 1 12 CYS H 2.160 . 2.160 1.902 1.755 2.082 0.045 16 0 "[ . 1 . 2 ]" 1 69 1 6 ALA HA 1 7 GLU H 2.950 . 2.950 3.025 2.976 3.105 0.155 14 0 "[ . 1 . 2 ]" 1 70 1 7 GLU HA 1 8 ASP H 2.170 . 2.170 2.036 1.888 2.189 0.019 8 0 "[ . 1 . 2 ]" 1 71 1 16 GLY HA2 1 17 THR H 2.390 . 2.390 2.576 2.526 2.631 0.241 16 0 "[ . 1 . 2 ]" 1 72 1 16 GLY HA3 1 17 THR H 2.470 . 2.470 2.169 2.086 2.277 . 0 0 "[ . 1 . 2 ]" 1 73 1 10 GLY HA3 1 11 LYS H 2.240 . 2.240 2.507 2.310 2.615 0.375 3 0 "[ . 1 . 2 ]" 1 74 1 17 THR HA 1 18 LYS H 2.140 . 2.140 2.087 2.033 2.160 0.020 22 0 "[ . 1 . 2 ]" 1 75 1 13 THR HA 1 14 TRP H 2.070 . 2.070 2.129 2.106 2.151 0.081 24 0 "[ . 1 . 2 ]" 1 76 1 22 GLY HA3 1 23 ARG H 3.250 . 3.250 3.414 3.364 3.463 0.213 10 0 "[ . 1 . 2 ]" 1 77 1 22 GLY HA2 1 23 ARG H 3.200 . 3.200 2.504 2.356 3.248 0.048 2 0 "[ . 1 . 2 ]" 1 78 1 9 TYR HA 1 10 GLY H 3.050 . 3.050 2.841 2.589 3.047 . 0 0 "[ . 1 . 2 ]" 1 79 1 8 ASP HA 1 9 TYR H 2.170 . 2.170 1.972 1.670 2.576 0.406 11 0 "[ . 1 . 2 ]" 1 80 1 6 ALA MB 1 7 GLU H 3.000 . 4.000 3.350 3.048 3.416 . 0 0 "[ . 1 . 2 ]" 1 81 1 6 ALA H 1 7 GLU H 2.500 . 2.500 2.668 2.540 2.720 0.220 13 0 "[ . 1 . 2 ]" 1 82 1 21 ARG HA 1 22 GLY H 2.500 . 2.500 2.656 2.345 2.726 0.226 2 0 "[ . 1 . 2 ]" 1 83 1 21 ARG HB2 1 22 GLY H 5.000 . 5.000 4.220 3.847 4.385 . 0 0 "[ . 1 . 2 ]" 1 84 1 21 ARG HB3 1 22 GLY H 5.000 . 5.000 4.140 3.926 4.406 . 0 0 "[ . 1 . 2 ]" 1 85 1 21 ARG H 1 22 GLY H 2.500 . 2.500 2.768 2.699 2.980 0.480 23 0 "[ . 1 . 2 ]" 1 86 1 23 ARG HA 1 24 PRO HD2 2.500 . 2.500 2.381 2.254 2.534 0.034 22 0 "[ . 1 . 2 ]" 1 87 1 23 ARG HA 1 24 PRO HD3 2.500 . 2.500 2.321 2.153 2.444 . 0 0 "[ . 1 . 2 ]" 1 88 1 26 ARG HA 1 27 CYS H 3.500 . 3.500 2.240 2.164 2.945 . 0 0 "[ . 1 . 2 ]" 1 89 1 26 ARG H 1 37 THR MG 5.000 . 6.000 3.228 2.480 4.962 . 0 0 "[ . 1 . 2 ]" 1 90 1 26 ARG HB2 1 27 CYS H 5.000 . 5.000 4.184 2.111 4.527 . 0 0 "[ . 1 . 2 ]" 1 91 1 26 ARG HB3 1 27 CYS H 5.000 . 5.000 3.928 3.117 4.482 . 0 0 "[ . 1 . 2 ]" 1 92 1 33 ASN HA 1 34 CYS H 2.500 . 2.500 2.412 2.316 2.557 0.057 19 0 "[ . 1 . 2 ]" 1 93 1 33 ASN HB2 1 34 CYS H 5.000 . 5.000 4.529 4.311 4.698 . 0 0 "[ . 1 . 2 ]" 1 94 1 33 ASN HB3 1 34 CYS H 5.000 . 5.000 4.330 4.190 4.630 . 0 0 "[ . 1 . 2 ]" 1 95 1 33 ASN H 1 34 CYS H 2.500 . 2.500 2.627 2.583 2.764 0.264 20 0 "[ . 1 . 2 ]" 1 96 1 3 ASN HA 1 17 THR MG 5.000 . 6.000 4.300 3.487 5.008 . 0 0 "[ . 1 . 2 ]" 1 97 1 3 ASN HB2 1 4 CYS H 3.500 . 3.500 3.624 1.913 3.949 0.449 8 0 "[ . 1 . 2 ]" 1 98 1 3 ASN HB3 1 4 CYS H 5.000 . 5.000 3.961 1.812 4.266 . 0 0 "[ . 1 . 2 ]" 1 99 1 2 ASP HA 1 3 ASN H 3.500 . 3.500 2.580 2.068 3.583 0.083 20 0 "[ . 1 . 2 ]" 1 100 1 2 ASP HB2 1 3 ASN H 5.000 . 5.000 3.778 2.075 4.641 . 0 0 "[ . 1 . 2 ]" 1 101 1 2 ASP HB3 1 3 ASN H 5.000 . 5.000 3.842 2.160 4.668 . 0 0 "[ . 1 . 2 ]" 1 102 1 8 ASP HA 1 10 GLY H 3.500 . 3.500 3.575 3.416 3.767 0.267 23 0 "[ . 1 . 2 ]" 1 103 1 8 ASP HB3 1 9 TYR H 3.500 . 3.500 3.310 2.825 3.896 0.396 14 0 "[ . 1 . 2 ]" 1 104 1 8 ASP HB2 1 9 TYR H 3.500 . 3.500 3.643 3.051 3.834 0.334 15 0 "[ . 1 . 2 ]" 1 105 1 8 ASP HA 1 38 PRO HD2 5.000 . 5.000 5.090 4.841 5.328 0.328 9 0 "[ . 1 . 2 ]" 1 106 1 12 CYS HB2 1 25 CYS HB3 5.000 . 5.000 4.037 3.246 4.461 . 0 0 "[ . 1 . 2 ]" 1 107 1 12 CYS HB2 1 25 CYS HB2 5.000 . 5.000 3.584 2.622 4.271 . 0 0 "[ . 1 . 2 ]" 1 108 1 5 ILE HG13 1 12 CYS HA 5.000 . 5.000 4.322 3.250 4.685 . 0 0 "[ . 1 . 2 ]" 1 109 1 5 ILE MD 1 12 CYS HB2 2.500 . 3.500 2.518 2.196 2.737 . 0 0 "[ . 1 . 2 ]" 1 110 1 5 ILE MG 1 12 CYS HB2 5.000 . 6.000 4.444 3.720 4.838 . 0 0 "[ . 1 . 2 ]" 1 111 1 12 CYS HB2 1 13 THR H 3.500 . 3.500 2.133 2.063 2.200 . 0 0 "[ . 1 . 2 ]" 1 112 1 5 ILE MD 1 12 CYS HB3 2.500 . 3.500 2.113 1.878 2.892 . 0 0 "[ . 1 . 2 ]" 1 113 1 5 ILE MG 1 12 CYS HB3 5.000 . 6.000 3.108 2.485 3.674 . 0 0 "[ . 1 . 2 ]" 1 114 1 12 CYS HB3 1 13 THR H 3.500 . 3.500 3.563 3.533 3.619 0.119 7 0 "[ . 1 . 2 ]" 1 115 1 19 CYS HA 1 20 CYS H 3.500 . 3.500 1.994 1.832 2.310 . 0 0 "[ . 1 . 2 ]" 1 116 1 5 ILE HB 1 19 CYS HA 2.500 . 2.500 1.905 1.876 1.940 . 0 0 "[ . 1 . 2 ]" 1 117 1 5 ILE H 1 19 CYS HA 5.000 . 5.000 2.681 2.568 2.927 . 0 0 "[ . 1 . 2 ]" 1 118 1 19 CYS HB2 1 23 ARG H 3.500 . 3.500 3.591 3.514 3.667 0.167 10 0 "[ . 1 . 2 ]" 1 119 1 19 CYS HB2 1 20 CYS H 5.000 . 5.000 4.015 3.855 4.184 . 0 0 "[ . 1 . 2 ]" 1 120 1 19 CYS HB3 1 23 ARG H 5.000 . 5.000 4.049 3.717 4.549 . 0 0 "[ . 1 . 2 ]" 1 121 1 19 CYS HB3 1 23 ARG HA 5.000 . 5.000 5.011 4.831 5.126 0.126 15 0 "[ . 1 . 2 ]" 1 122 1 19 CYS HB3 1 20 CYS H 3.500 . 3.500 2.924 2.710 3.526 0.026 2 0 "[ . 1 . 2 ]" 1 123 1 20 CYS HA 1 21 ARG H 3.500 . 3.500 3.453 2.447 3.589 0.089 13 0 "[ . 1 . 2 ]" 1 124 1 4 CYS HB3 1 20 CYS HA 2.500 . 2.500 2.669 2.280 2.731 0.231 10 0 "[ . 1 . 2 ]" 1 125 1 5 ILE H 1 20 CYS HA 2.500 . 2.500 2.889 2.816 2.923 0.423 23 0 "[ . 1 . 2 ]" 1 126 1 20 CYS HB2 1 21 ARG H 3.500 . 3.500 3.618 3.507 3.656 0.156 14 0 "[ . 1 . 2 ]" 1 127 1 20 CYS HB3 1 21 ARG H 2.500 . 2.500 2.464 1.992 2.752 0.252 23 0 "[ . 1 . 2 ]" 1 128 1 6 ALA MB 1 20 CYS HB3 5.000 . 6.000 3.288 2.691 3.820 . 0 0 "[ . 1 . 2 ]" 1 129 1 20 CYS H 1 21 ARG H 5.000 . 5.000 3.371 3.103 4.473 . 0 0 "[ . 1 . 2 ]" 1 130 1 25 CYS HA 1 26 ARG H 3.500 . 3.500 2.162 2.046 2.265 . 0 0 "[ . 1 . 2 ]" 1 131 1 25 CYS HA 1 37 THR H 5.000 . 5.000 2.879 2.247 3.312 . 0 0 "[ . 1 . 2 ]" 1 132 1 25 CYS HB3 1 26 ARG H 5.000 . 5.000 3.378 2.842 4.420 . 0 0 "[ . 1 . 2 ]" 1 133 1 25 CYS HB2 1 26 ARG H 5.000 . 5.000 4.041 3.428 4.436 . 0 0 "[ . 1 . 2 ]" 1 134 1 27 CYS HB2 1 28 SER H 3.500 . 3.500 3.413 2.705 3.548 0.048 14 0 "[ . 1 . 2 ]" 1 135 1 27 CYS HB3 1 28 SER H 2.500 . 2.500 2.237 1.776 2.366 . 0 0 "[ . 1 . 2 ]" 1 136 1 34 CYS HB2 1 35 GLU H 5.000 . 5.000 3.553 3.358 3.699 . 0 0 "[ . 1 . 2 ]" 1 137 1 34 CYS HB3 1 35 GLU H 3.500 . 3.500 2.370 2.165 2.632 . 0 0 "[ . 1 . 2 ]" 1 138 1 19 CYS HB2 1 36 CYS HA 5.000 . 5.000 4.681 4.123 5.112 0.112 23 0 "[ . 1 . 2 ]" 1 139 1 19 CYS HB2 1 36 CYS HB2 5.000 . 5.000 5.072 4.857 5.254 0.254 15 0 "[ . 1 . 2 ]" 1 140 1 26 ARG H 1 36 CYS HA 5.000 . 5.000 3.435 2.996 3.843 . 0 0 "[ . 1 . 2 ]" 1 141 1 36 CYS HB2 1 37 THR H 5.000 . 5.000 4.004 3.586 4.292 . 0 0 "[ . 1 . 2 ]" 1 142 1 36 CYS HB3 1 37 THR H 5.000 . 5.000 3.102 2.274 4.065 . 0 0 "[ . 1 . 2 ]" 1 143 1 9 TYR HA 1 36 CYS H 5.000 . 5.000 2.468 2.073 3.158 . 0 0 "[ . 1 . 2 ]" 1 144 1 11 LYS HA 1 36 CYS H 5.000 . 5.000 4.244 4.004 4.480 . 0 0 "[ . 1 . 2 ]" 1 145 1 4 CYS HB2 1 20 CYS HB3 5.000 . 5.000 3.971 3.840 4.115 . 0 0 "[ . 1 . 2 ]" 1 146 1 4 CYS HB2 1 5 ILE H 2.500 . 2.500 1.966 1.683 2.087 . 0 0 "[ . 1 . 2 ]" 1 147 1 4 CYS HB3 1 5 ILE H 3.500 . 3.500 3.446 2.888 3.518 0.018 2 0 "[ . 1 . 2 ]" 1 148 1 3 ASN H 1 4 CYS H 2.500 . 2.500 2.535 1.994 2.697 0.197 19 0 "[ . 1 . 2 ]" 1 149 1 4 CYS H 1 17 THR MG 5.000 . 6.000 3.565 2.425 4.255 . 0 0 "[ . 1 . 2 ]" 1 150 1 1 GLU HA 1 2 ASP H 3.500 . 3.500 2.550 2.090 3.573 0.073 6 0 "[ . 1 . 2 ]" 1 151 1 1 GLU HB2 1 2 ASP H 5.000 . 5.000 3.906 2.125 4.507 . 0 0 "[ . 1 . 2 ]" 1 152 1 1 GLU HB3 1 2 ASP H 5.000 . 5.000 3.410 2.019 4.548 . 0 0 "[ . 1 . 2 ]" 1 153 1 35 GLU HA 1 36 CYS H 3.500 . 3.500 2.443 2.337 2.649 . 0 0 "[ . 1 . 2 ]" 1 154 1 35 GLU HB2 1 36 CYS H 2.500 . 2.500 2.731 2.568 2.858 0.358 15 0 "[ . 1 . 2 ]" 1 155 1 35 GLU HB3 1 36 CYS H 5.000 . 5.000 2.127 1.908 2.888 . 0 0 "[ . 1 . 2 ]" 1 156 1 26 ARG H 1 35 GLU H 3.500 . 3.500 3.636 3.576 3.751 0.251 9 0 "[ . 1 . 2 ]" 1 157 1 27 CYS HA 1 35 GLU H 3.500 . 3.500 1.899 1.754 2.045 . 0 0 "[ . 1 . 2 ]" 1 158 1 9 TYR HA 1 35 GLU HA 5.000 . 5.000 4.435 4.075 5.129 0.129 14 0 "[ . 1 . 2 ]" 1 159 1 7 GLU HA 1 36 CYS HB2 5.000 . 5.000 5.288 5.020 5.430 0.430 16 0 "[ . 1 . 2 ]" 1 160 1 7 GLU HA 1 36 CYS HB3 5.000 . 5.000 5.135 4.273 5.359 0.359 22 0 "[ . 1 . 2 ]" 1 161 1 7 GLU HB2 1 8 ASP H 5.000 . 5.000 3.649 2.246 4.202 . 0 0 "[ . 1 . 2 ]" 1 162 1 7 GLU HB2 1 10 GLY HA2 5.000 . 5.000 3.433 2.728 4.284 . 0 0 "[ . 1 . 2 ]" 1 163 1 7 GLU HB3 1 8 ASP H 5.000 . 5.000 2.753 2.283 3.750 . 0 0 "[ . 1 . 2 ]" 1 164 1 7 GLU HB3 1 10 GLY HA2 5.000 . 5.000 3.572 2.876 4.979 . 0 0 "[ . 1 . 2 ]" 1 165 1 5 ILE MG 1 7 GLU H 5.000 . 6.000 2.294 2.095 2.440 . 0 0 "[ . 1 . 2 ]" 1 166 1 10 GLY HA2 1 11 LYS H 2.500 . 2.500 2.195 1.979 2.591 0.091 8 0 "[ . 1 . 2 ]" 1 167 1 10 GLY H 1 36 CYS H 3.500 . 3.500 2.815 2.455 3.591 0.091 23 0 "[ . 1 . 2 ]" 1 168 1 10 GLY H 1 36 CYS HB2 3.500 . 3.500 2.073 1.531 3.521 0.021 14 0 "[ . 1 . 2 ]" 1 169 1 10 GLY H 1 36 CYS HB3 5.000 . 5.000 2.695 1.742 3.325 . 0 0 "[ . 1 . 2 ]" 1 170 1 7 GLU HB2 1 10 GLY H 5.000 . 5.000 3.155 2.232 4.141 . 0 0 "[ . 1 . 2 ]" 1 171 1 7 GLU HB3 1 10 GLY H 5.000 . 5.000 3.204 2.514 3.838 . 0 0 "[ . 1 . 2 ]" 1 172 1 7 GLU QG 1 10 GLY H 5.000 . 6.000 4.744 3.725 5.414 . 0 0 "[ . 1 . 2 ]" 1 173 1 5 ILE MG 1 10 GLY H 5.000 . 6.000 3.422 3.128 3.858 . 0 0 "[ . 1 . 2 ]" 1 174 1 10 GLY H 1 11 LYS H 5.000 . 5.000 4.476 4.384 4.593 . 0 0 "[ . 1 . 2 ]" 1 175 1 15 GLY HA2 1 16 GLY H 3.500 . 3.500 2.563 2.360 3.515 0.015 16 0 "[ . 1 . 2 ]" 1 176 1 15 GLY HA3 1 16 GLY H 3.500 . 3.500 3.443 2.755 3.536 0.036 22 0 "[ . 1 . 2 ]" 1 177 1 15 GLY H 1 16 GLY H 2.500 . 2.500 2.430 2.293 2.560 0.060 11 0 "[ . 1 . 2 ]" 1 178 1 13 THR HA 1 16 GLY HA3 5.000 . 5.000 4.768 4.127 5.052 0.052 11 0 "[ . 1 . 2 ]" 1 179 1 16 GLY H 1 17 THR H 5.000 . 5.000 4.211 4.123 4.333 . 0 0 "[ . 1 . 2 ]" 1 180 1 22 GLY H 1 23 ARG H 2.500 . 2.500 2.552 2.128 2.702 0.202 10 0 "[ . 1 . 2 ]" 1 181 1 27 CYS HB3 1 31 GLY HA2 3.500 . 3.500 3.250 2.099 3.517 0.017 22 0 "[ . 1 . 2 ]" 1 182 1 27 CYS HB2 1 31 GLY HA2 3.500 . 3.500 3.189 2.178 3.506 0.006 7 0 "[ . 1 . 2 ]" 1 183 1 27 CYS HB3 1 31 GLY HA3 5.000 . 5.000 4.647 3.531 4.939 . 0 0 "[ . 1 . 2 ]" 1 184 1 27 CYS HB2 1 31 GLY HA3 5.000 . 5.000 4.702 3.430 5.010 0.010 17 0 "[ . 1 . 2 ]" 1 185 1 31 GLY HA2 1 32 THR H 3.500 . 3.500 3.427 2.467 3.534 0.034 23 0 "[ . 1 . 2 ]" 1 186 1 31 GLY HA3 1 32 THR H 3.500 . 3.500 2.867 2.661 3.534 0.034 20 0 "[ . 1 . 2 ]" 1 187 1 31 GLY H 1 32 THR H 2.500 . 2.500 2.574 2.452 2.902 0.402 21 0 "[ . 1 . 2 ]" 1 188 1 30 ILE HA 1 31 GLY H 3.500 . 3.500 3.491 1.997 3.571 0.071 15 0 "[ . 1 . 2 ]" 1 189 1 30 ILE HB 1 31 GLY H 5.000 . 5.000 3.144 2.217 4.276 . 0 0 "[ . 1 . 2 ]" 1 190 1 30 ILE H 1 31 GLY H 2.500 . 2.500 2.606 2.413 3.006 0.506 21 1 "[ . 1 . 2+ ]" 1 191 1 5 ILE MG 1 36 CYS HB3 3.500 . 4.500 3.732 3.570 3.812 . 0 0 "[ . 1 . 2 ]" 1 192 1 5 ILE MG 1 36 CYS HB2 3.500 . 4.500 2.874 2.221 3.461 . 0 0 "[ . 1 . 2 ]" 1 193 1 5 ILE HA 1 17 THR HB 5.000 . 5.000 5.139 5.084 5.219 0.219 2 0 "[ . 1 . 2 ]" 1 194 1 5 ILE HA 1 17 THR MG 5.000 . 6.000 4.062 3.866 4.254 . 0 0 "[ . 1 . 2 ]" 1 195 1 5 ILE HB 1 6 ALA H 5.000 . 5.000 4.416 4.322 4.498 . 0 0 "[ . 1 . 2 ]" 1 196 1 11 LYS HB2 1 12 CYS H 3.500 . 3.500 3.576 2.970 3.793 0.293 10 0 "[ . 1 . 2 ]" 1 197 1 11 LYS HB3 1 12 CYS H 3.500 . 3.500 3.325 2.853 3.725 0.225 16 0 "[ . 1 . 2 ]" 1 198 1 18 LYS HB2 1 19 CYS H 2.500 . 2.500 2.695 2.654 2.734 0.234 6 0 "[ . 1 . 2 ]" 1 199 1 18 LYS HB3 1 19 CYS H 2.500 . 2.500 2.040 1.925 2.220 . 0 0 "[ . 1 . 2 ]" 1 200 1 29 MET HA 1 30 ILE H 3.500 . 3.500 3.449 3.260 3.532 0.032 19 0 "[ . 1 . 2 ]" 1 201 1 29 MET HB2 1 30 ILE H 3.500 . 3.500 3.211 2.629 3.635 0.135 17 0 "[ . 1 . 2 ]" 1 202 1 29 MET HB3 1 30 ILE H 3.500 . 3.500 3.495 2.383 3.726 0.226 16 0 "[ . 1 . 2 ]" 1 203 1 29 MET H 1 30 ILE H 2.500 . 2.500 2.617 2.512 2.665 0.165 15 0 "[ . 1 . 2 ]" 1 204 1 24 PRO HA 1 25 CYS H 2.500 . 2.500 2.366 2.149 2.563 0.063 15 0 "[ . 1 . 2 ]" 1 205 1 24 PRO HB2 1 25 CYS H 3.500 . 3.500 2.575 2.172 3.409 . 0 0 "[ . 1 . 2 ]" 1 206 1 24 PRO HB3 1 25 CYS H 3.500 . 3.500 3.360 2.509 3.546 0.046 12 0 "[ . 1 . 2 ]" 1 207 1 38 PRO HA 1 39 ARG H 3.500 . 3.500 2.593 2.084 3.583 0.083 6 0 "[ . 1 . 2 ]" 1 208 1 38 PRO HB2 1 39 ARG H 5.000 . 5.000 3.255 2.104 4.484 . 0 0 "[ . 1 . 2 ]" 1 209 1 38 PRO HB3 1 39 ARG H 5.000 . 5.000 3.844 2.925 4.708 . 0 0 "[ . 1 . 2 ]" 1 210 1 28 SER HA 1 34 CYS HA 5.000 . 5.000 4.801 4.497 5.011 0.011 7 0 "[ . 1 . 2 ]" 1 211 1 28 SER HB2 1 33 ASN HB2 5.000 . 5.000 4.291 3.375 5.030 0.030 8 0 "[ . 1 . 2 ]" 1 212 1 28 SER HB2 1 33 ASN HB3 5.000 . 5.000 4.521 3.356 5.073 0.073 22 0 "[ . 1 . 2 ]" 1 213 1 28 SER HB2 1 29 MET H 3.500 . 3.500 3.464 3.370 3.505 0.005 12 0 "[ . 1 . 2 ]" 1 214 1 28 SER HB3 1 33 ASN HB2 5.000 . 5.000 4.460 4.033 5.117 0.117 6 0 "[ . 1 . 2 ]" 1 215 1 28 SER HB3 1 33 ASN HB3 5.000 . 5.000 4.904 3.612 5.113 0.113 11 0 "[ . 1 . 2 ]" 1 216 1 28 SER HB3 1 29 MET H 2.500 . 2.500 2.424 2.083 2.626 0.126 21 0 "[ . 1 . 2 ]" 1 217 1 5 ILE MD 1 13 THR H 5.000 . 6.000 3.367 3.128 3.761 . 0 0 "[ . 1 . 2 ]" 1 218 1 17 THR HB 1 18 LYS H 3.500 . 3.500 3.554 3.530 3.584 0.084 6 0 "[ . 1 . 2 ]" 1 219 1 4 CYS HA 1 17 THR MG 2.500 . 3.500 2.049 1.993 2.123 . 0 0 "[ . 1 . 2 ]" 1 220 1 4 CYS HB2 1 17 THR MG 3.500 . 4.500 3.642 3.522 3.804 . 0 0 "[ . 1 . 2 ]" 1 221 1 4 CYS HB3 1 17 THR MG 3.500 . 4.500 3.898 3.840 3.935 . 0 0 "[ . 1 . 2 ]" 1 222 1 5 ILE H 1 17 THR MG 2.500 . 3.500 2.886 2.843 2.948 . 0 0 "[ . 1 . 2 ]" 1 223 1 17 THR H 1 18 LYS H 5.000 . 5.000 4.557 4.501 4.632 . 0 0 "[ . 1 . 2 ]" 1 224 1 32 THR H 1 33 ASN H 5.000 . 5.000 4.315 1.536 4.606 . 0 0 "[ . 1 . 2 ]" 1 225 1 14 TRP QB 1 15 GLY H 3.500 . 4.500 3.650 3.409 3.952 . 0 0 "[ . 1 . 2 ]" 1 226 1 14 TRP HD1 1 25 CYS HB3 4.500 . 4.500 3.659 2.850 4.540 0.040 15 0 "[ . 1 . 2 ]" 1 227 1 14 TRP HD1 1 25 CYS HB2 4.500 . 4.500 4.093 3.138 4.740 0.240 20 0 "[ . 1 . 2 ]" 1 228 1 9 TYR HB3 1 35 GLU QG 5.000 . 6.000 4.591 4.003 5.371 . 0 0 "[ . 1 . 2 ]" 1 229 1 9 TYR HB3 1 10 GLY H 5.000 . 5.000 4.542 4.437 4.593 . 0 0 "[ . 1 . 2 ]" 1 230 1 9 TYR HB2 1 10 GLY H 5.000 . 5.000 4.291 4.128 4.395 . 0 0 "[ . 1 . 2 ]" 1 231 1 8 ASP HB3 1 9 TYR QD 3.500 . 5.500 3.958 2.846 5.089 . 0 0 "[ . 1 . 2 ]" 1 232 1 8 ASP HB2 1 9 TYR QD 3.500 . 5.500 3.661 2.821 5.162 . 0 0 "[ . 1 . 2 ]" 1 233 1 9 TYR QD 1 35 GLU HB2 5.000 . 7.000 3.103 2.186 4.619 . 0 0 "[ . 1 . 2 ]" 1 234 1 9 TYR QD 1 35 GLU HB3 5.000 . 7.000 3.846 2.874 4.651 . 0 0 "[ . 1 . 2 ]" 1 235 1 9 TYR QD 1 35 GLU QG 5.000 . 8.000 4.580 3.824 5.776 . 0 0 "[ . 1 . 2 ]" 1 236 1 9 TYR QD 1 37 THR MG 5.000 . 8.000 5.146 2.853 6.203 . 0 0 "[ . 1 . 2 ]" 1 237 1 9 TYR QD 1 37 THR HA 5.000 . 7.000 4.556 3.911 6.431 . 0 0 "[ . 1 . 2 ]" 1 238 1 8 ASP HB3 1 9 TYR QE 5.000 . 7.000 4.415 3.317 5.453 . 0 0 "[ . 1 . 2 ]" 1 239 1 8 ASP HB2 1 9 TYR QE 5.000 . 7.000 4.516 3.115 5.877 . 0 0 "[ . 1 . 2 ]" 1 240 1 9 TYR QE 1 38 PRO HB2 5.000 . 7.000 5.714 4.195 6.541 . 0 0 "[ . 1 . 2 ]" 1 241 1 9 TYR QE 1 38 PRO HB3 5.000 . 7.000 5.335 3.643 6.485 . 0 0 "[ . 1 . 2 ]" 1 242 1 9 TYR QE 1 38 PRO HD2 5.000 . 7.000 3.967 3.015 5.781 . 0 0 "[ . 1 . 2 ]" 1 243 1 9 TYR QE 1 38 PRO HD3 5.000 . 7.000 3.743 2.949 6.189 . 0 0 "[ . 1 . 2 ]" 1 244 1 9 TYR QE 1 38 PRO HG2 4.500 . 6.500 4.368 2.654 6.081 . 0 0 "[ . 1 . 2 ]" 1 245 1 9 TYR QE 1 38 PRO HG3 4.500 . 6.500 3.943 2.848 6.190 . 0 0 "[ . 1 . 2 ]" 1 246 1 9 TYR QE 1 37 THR MG 5.000 . 8.000 4.553 2.524 6.132 . 0 0 "[ . 1 . 2 ]" 1 247 1 9 TYR QE 1 37 THR HA 5.000 . 7.000 4.129 3.394 6.076 . 0 0 "[ . 1 . 2 ]" 1 248 1 9 TYR H 1 10 GLY H 3.500 . 3.500 2.760 2.093 2.987 . 0 0 "[ . 1 . 2 ]" 1 249 1 39 ARG HA 1 40 LEU H 3.500 . 3.500 2.520 2.025 3.577 0.077 7 0 "[ . 1 . 2 ]" 1 250 1 40 LEU HA 1 41 ILE H 3.500 . 3.500 2.675 2.106 3.575 0.075 12 0 "[ . 1 . 2 ]" 1 251 1 42 MET HA 1 43 GLU H 3.500 . 3.500 2.387 2.082 3.561 0.061 13 0 "[ . 1 . 2 ]" 1 252 1 44 GLY QA 1 45 LEU H 3.500 . 4.500 2.254 2.103 2.484 . 0 0 "[ . 1 . 2 ]" 1 253 1 45 LEU HA 1 46 SER H 3.500 . 3.500 2.633 2.077 3.578 0.078 17 0 "[ . 1 . 2 ]" 1 254 1 46 SER HA 1 47 PHE H 3.500 . 3.500 2.511 2.067 3.572 0.072 12 0 "[ . 1 . 2 ]" 1 255 1 47 PHE HA 1 48 ALA H 3.500 . 3.500 2.677 2.106 3.580 0.080 19 0 "[ . 1 . 2 ]" 1 256 1 39 ARG HB2 1 40 LEU H 5.000 . 5.000 3.831 1.970 4.607 . 0 0 "[ . 1 . 2 ]" 1 257 1 40 LEU HB2 1 41 ILE H 5.000 . 5.000 3.507 2.053 4.562 . 0 0 "[ . 1 . 2 ]" 1 258 1 41 ILE HB 1 42 MET H 5.000 . 5.000 4.071 3.189 4.501 . 0 0 "[ . 1 . 2 ]" 1 259 1 42 MET HB2 1 43 GLU H 5.000 . 5.000 3.784 2.132 4.616 . 0 0 "[ . 1 . 2 ]" 1 260 1 43 GLU HB2 1 44 GLY H 4.000 . 4.000 3.892 2.683 4.169 0.169 12 0 "[ . 1 . 2 ]" 1 261 1 45 LEU HB2 1 46 SER H 5.000 . 5.000 3.919 2.170 4.619 . 0 0 "[ . 1 . 2 ]" 1 262 1 46 SER HB2 1 47 PHE H 5.000 . 5.000 3.849 2.153 4.657 . 0 0 "[ . 1 . 2 ]" 1 263 1 47 PHE HB2 1 48 ALA H 5.000 . 5.000 3.802 1.995 4.614 . 0 0 "[ . 1 . 2 ]" 1 264 1 39 ARG HB3 1 40 LEU H 5.000 . 5.000 3.758 2.005 4.635 . 0 0 "[ . 1 . 2 ]" 1 265 1 40 LEU HB3 1 41 ILE H 5.000 . 5.000 3.556 1.948 4.538 . 0 0 "[ . 1 . 2 ]" 1 266 1 42 MET HB3 1 43 GLU H 5.000 . 5.000 3.937 1.975 4.553 . 0 0 "[ . 1 . 2 ]" 1 267 1 43 GLU HB3 1 44 GLY H 5.000 . 5.000 3.642 2.517 4.358 . 0 0 "[ . 1 . 2 ]" 1 268 1 45 LEU HB3 1 46 SER H 5.000 . 5.000 3.537 1.974 4.532 . 0 0 "[ . 1 . 2 ]" 1 269 1 46 SER HB3 1 47 PHE H 5.000 . 5.000 3.842 2.015 4.605 . 0 0 "[ . 1 . 2 ]" 1 270 1 47 PHE HB3 1 48 ALA H 5.000 . 5.000 3.565 1.978 4.542 . 0 0 "[ . 1 . 2 ]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 9 _Distance_constraint_stats_list.Viol_count 133 _Distance_constraint_stats_list.Viol_total 371.800 _Distance_constraint_stats_list.Viol_max 0.362 _Distance_constraint_stats_list.Viol_rms 0.0792 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0717 _Distance_constraint_stats_list.Viol_average_violations_only 0.1165 _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 5 ILE 3.059 0.177 2 0 "[ . 1 . 2 ]" 1 10 GLY 0.921 0.217 8 0 "[ . 1 . 2 ]" 1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 13 THR 4.154 0.273 15 0 "[ . 1 . 2 ]" 1 17 THR 4.154 0.273 15 0 "[ . 1 . 2 ]" 1 18 LYS 3.059 0.177 2 0 "[ . 1 . 2 ]" 1 19 CYS 4.442 0.362 2 0 "[ . 1 . 2 ]" 1 23 ARG 4.442 0.362 2 0 "[ . 1 . 2 ]" 1 24 PRO 0.783 0.163 8 0 "[ . 1 . 2 ]" 1 26 ARG 2.132 0.136 18 0 "[ . 1 . 2 ]" 1 34 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]" 1 35 GLU 2.132 0.136 18 0 "[ . 1 . 2 ]" 1 36 CYS 0.921 0.217 8 0 "[ . 1 . 2 ]" 1 37 THR 0.783 0.163 8 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 10 GLY O 1 36 CYS H . . 2.350 2.322 2.004 2.567 0.217 8 0 "[ . 1 . 2 ]" 2 2 1 26 ARG O 1 35 GLU H . . 2.350 2.439 2.351 2.486 0.136 18 0 "[ . 1 . 2 ]" 2 3 1 26 ARG H 1 35 GLU O . . 2.350 2.046 1.871 2.257 . 0 0 "[ . 1 . 2 ]" 2 4 1 24 PRO O 1 37 THR H . . 2.350 2.339 2.055 2.513 0.163 8 0 "[ . 1 . 2 ]" 2 5 1 12 CYS H 1 34 CYS O . . 2.350 2.039 1.958 2.141 . 0 0 "[ . 1 . 2 ]" 2 6 1 19 CYS O 1 23 ARG H . . 2.350 2.292 2.057 2.458 0.108 10 0 "[ . 1 . 2 ]" 2 7 1 19 CYS H 1 23 ARG O . . 2.350 2.520 2.368 2.712 0.362 2 0 "[ . 1 . 2 ]" 2 8 1 13 THR H 1 17 THR O . . 2.350 2.523 2.377 2.623 0.273 15 0 "[ . 1 . 2 ]" 2 9 1 5 ILE H 1 18 LYS O . . 2.350 2.477 2.429 2.527 0.177 2 0 "[ . 1 . 2 ]" 2 stop_ save_
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