NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
620084 | 5lfy | 34019 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lfy 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 12 _Distance_constraint_stats_list.Viol_count 137 _Distance_constraint_stats_list.Viol_total 227.884 _Distance_constraint_stats_list.Viol_max 0.199 _Distance_constraint_stats_list.Viol_rms 0.0569 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0475 _Distance_constraint_stats_list.Viol_average_violations_only 0.0832 _Distance_constraint_stats_list.Cutoff_violation_report 0.500 _Distance_constraint_stats_list.Details ; Description of the tags in this list: * 1 * Administrative tag * 2 * Administrative tag * 3 * Administrative tag * 4 * ID of the restraint list. * 5 * Number of restraints in list. * 6 * Number of violated restraints (each model violation is used). * 7 * Sum of violations in Angstrom. * 8 * Maximum violation of a restraint without averaging in any way. * 9 * Rms of violations over all restraints. * 10 * Average violation over all restraints. * 11 * Average violation over violated restraints. This violation is averaged over only those models in which the restraint is violated. These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998). * 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table. * 13 * This tag Description of the tags in the per residue table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Maximum violation in ensemble of models (without any averaging) * 5 * Model number with the maximum violation * 6 * Number of models with a violation above cutoff * 7 * List of models (1 character per model) with a violation above cutoff. An '*' marks a violation above the cutoff. A '+' indicates the largest violation above the cutoff and a '-' marks the smallest violation over cutoff. For models 5, 15, 25,... a ' ' is replaced by a '.'. For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1. * 8 * Administrative tag * 9 * Administrative tag Description of the tags in the per restraint table below: * 1 * Restraint ID within restraint list. First node, FIRST member, first atom's: * 2 * Chain identifier (can be absent if none defined) * 3 * Residue number * 4 * Residue name * 5 * Name of (pseudo-)atom First node, SECOND member, first atom's: * 6 * Chain identifier (can be absent if none defined) * 7 * Residue number * 8 * Residue name * 9 * Name of (pseudo-)atom FIRST node's: * 10 * Target distance value (Angstrom) * 11 * Lower bound distance (Angstrom) * 12 * Upper bound distance (Angstrom) * 13 * Average distance in ensemble of models * 14 * Minimum distance in ensemble of models * 15 * Maximum distance in ensemble of models * 16 * Maximum violation (without any averaging) * 17 * Model number with the maximum violation * 18 * Number of models with a violation above cutoff * 19 * List of models with a violation above cutoff. See description above. * 20 * Administrative tag * 21 * Administrative tag ; loop_ _Distance_constraint_stats_per_res.Atom_entity_assembly_ID _Distance_constraint_stats_per_res.Atom_comp_index_ID _Distance_constraint_stats_per_res.Atom_comp_ID _Distance_constraint_stats_per_res.Total_violation _Distance_constraint_stats_per_res.Max_violation _Distance_constraint_stats_per_res.Max_violation_model_number _Distance_constraint_stats_per_res.Over_cutoff_viol_count _Distance_constraint_stats_per_res.Over_cutoff_viol_per_model 1 2 ALA 1.716 0.133 16 0 "[ . 1 . 2]" 1 3 GLU 3.808 0.158 5 0 "[ . 1 . 2]" 1 6 HIS 6.141 0.199 9 0 "[ . 1 . 2]" 1 7 HIS 6.578 0.199 9 0 "[ . 1 . 2]" 2 2 ALA 2.092 0.158 5 0 "[ . 1 . 2]" 2 3 GLU 3.808 0.158 5 0 "[ . 1 . 2]" 2 6 HIS 4.141 0.137 18 0 "[ . 1 . 2]" 2 7 HIS 5.052 0.199 9 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 2 ALA HA 1 3 GLU QG 4.500 . 4.500 4.586 4.508 4.633 0.133 16 0 "[ . 1 . 2]" 1 2 1 3 GLU QB 1 6 HIS HD2 4.000 . 4.000 3.714 3.418 3.861 . 0 0 "[ . 1 . 2]" 1 3 1 6 HIS QB 1 6 HIS HE1 4.000 . 4.000 2.953 2.726 3.482 . 0 0 "[ . 1 . 2]" 1 4 1 6 HIS HD2 1 6 HIS HE1 4.000 . 4.000 4.028 3.985 4.058 0.058 17 0 "[ . 1 . 2]" 1 5 1 6 HIS HD2 1 7 HIS HD2 3.500 . 3.500 3.672 3.589 3.699 0.199 9 0 "[ . 1 . 2]" 1 6 1 6 HIS HE1 1 7 HIS HD2 4.000 . 4.000 4.084 4.045 4.137 0.137 18 0 "[ . 1 . 2]" 1 7 1 3 GLU QG 2 2 ALA HA 4.500 . 4.500 4.605 4.520 4.658 0.158 5 0 "[ . 1 . 2]" 1 8 1 3 GLU QB 2 6 HIS HD2 4.000 . 4.000 3.696 3.384 3.877 . 0 0 "[ . 1 . 2]" 1 9 1 6 HIS QB 2 6 HIS HE1 4.000 . 4.000 2.906 2.747 3.262 . 0 0 "[ . 1 . 2]" 1 10 1 6 HIS HD2 2 6 HIS HE1 4.000 . 4.000 4.008 3.961 4.042 0.042 14 0 "[ . 1 . 2]" 1 11 1 7 HIS HD2 2 6 HIS HD2 3.500 . 3.500 3.572 3.529 3.613 0.113 17 0 "[ . 1 . 2]" 1 12 1 6 HIS HE1 2 7 HIS HD2 4.000 . 4.000 3.930 3.640 4.051 0.051 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 166 _Distance_constraint_stats_list.Viol_count 709 _Distance_constraint_stats_list.Viol_total 1267.384 _Distance_constraint_stats_list.Viol_max 1.227 _Distance_constraint_stats_list.Viol_rms 0.0814 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0191 _Distance_constraint_stats_list.Viol_average_violations_only 0.0894 _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 1 ASP 2.363 0.133 19 0 "[ . 1 . 2]" 1 2 ALA 2.721 0.152 3 0 "[ . 1 . 2]" 1 3 GLU 1.709 0.094 9 0 "[ . 1 . 2]" 1 4 PHE 29.499 1.227 19 17 "[**-**** ********* +2]" 1 5 ARG 29.134 1.227 19 17 "[**-**** ********* +2]" 1 6 HIS 8.178 0.146 3 0 "[ . 1 . 2]" 1 7 HIS 5.486 0.123 13 0 "[ . 1 . 2]" 1 8 SER 0.688 0.073 8 0 "[ . 1 . 2]" 1 9 GLY 0.048 0.048 11 0 "[ . 1 . 2]" 1 10 TYR 0.151 0.056 13 0 "[ . 1 . 2]" 2 1 ASP 5.308 0.199 18 0 "[ . 1 . 2]" 2 2 ALA 3.684 0.191 20 0 "[ . 1 . 2]" 2 3 GLU 1.950 0.111 3 0 "[ . 1 . 2]" 2 4 PHE 7.713 0.763 3 3 "[ + * - 1 . 2]" 2 5 ARG 10.964 0.763 3 3 "[ + * - 1 . 2]" 2 6 HIS 11.579 0.172 6 0 "[ . 1 . 2]" 2 7 HIS 2.765 0.098 3 0 "[ . 1 . 2]" 2 8 SER 0.456 0.075 8 0 "[ . 1 . 2]" 2 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]" 2 10 TYR 0.119 0.027 11 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 7 HIS HE1 2 1 ASP HA 5.500 . 5.500 4.968 4.634 5.486 . 0 0 "[ . 1 . 2]" 2 2 1 7 HIS HE1 2 1 ASP QB 5.500 . 5.500 4.020 3.210 4.774 . 0 0 "[ . 1 . 2]" 2 3 1 7 HIS HE1 2 6 HIS HE1 3.500 . 3.500 3.588 3.571 3.623 0.123 13 0 "[ . 1 . 2]" 2 4 1 1 ASP HA 1 2 ALA MB 4.000 . 4.000 3.818 3.794 3.912 . 0 0 "[ . 1 . 2]" 2 5 1 1 ASP HA 1 2 ALA H 2.500 . 2.500 2.343 2.264 2.494 . 0 0 "[ . 1 . 2]" 2 6 1 1 ASP QB 1 2 ALA H 3.500 . 3.500 2.574 2.258 2.778 . 0 0 "[ . 1 . 2]" 2 7 1 2 ALA H 1 2 ALA HA 3.000 . 3.000 2.950 2.948 2.951 . 0 0 "[ . 1 . 2]" 2 8 1 2 ALA H 1 5 ARG H 5.500 . 5.500 2.985 2.811 3.241 . 0 0 "[ . 1 . 2]" 2 9 1 2 ALA H 1 5 ARG QG 5.500 . 5.500 3.427 3.183 3.646 . 0 0 "[ . 1 . 2]" 2 10 1 2 ALA MB 1 3 GLU H 3.000 . 3.000 2.280 1.997 2.356 . 0 0 "[ . 1 . 2]" 2 11 1 2 ALA H 1 3 GLU H 5.500 . 5.500 4.438 4.410 4.454 . 0 0 "[ . 1 . 2]" 2 12 1 3 GLU H 1 3 GLU QB 3.500 . 3.500 2.177 2.119 2.214 . 0 0 "[ . 1 . 2]" 2 13 1 3 GLU H 1 5 ARG H 5.000 . 5.000 4.124 4.002 4.185 . 0 0 "[ . 1 . 2]" 2 14 1 3 GLU H 1 6 HIS HD2 3.500 . 3.500 3.396 3.169 3.534 0.034 3 0 "[ . 1 . 2]" 2 15 1 2 ALA MB 1 4 PHE H 3.000 . 3.000 2.407 2.258 2.597 . 0 0 "[ . 1 . 2]" 2 16 1 2 ALA MB 1 4 PHE QB 4.000 . 4.000 3.835 3.750 4.030 0.030 3 0 "[ . 1 . 2]" 2 17 1 2 ALA MB 1 4 PHE QD 2.500 . 2.500 2.325 1.959 2.505 0.005 4 0 "[ . 1 . 2]" 2 18 1 2 ALA MB 1 4 PHE QE 3.500 . 3.500 2.165 1.879 2.382 . 0 0 "[ . 1 . 2]" 2 19 1 3 GLU H 1 4 PHE H 3.000 . 3.000 2.796 2.746 2.855 . 0 0 "[ . 1 . 2]" 2 20 1 3 GLU HA 1 4 PHE H 3.500 . 3.500 3.514 3.480 3.534 0.034 14 0 "[ . 1 . 2]" 2 21 1 4 PHE H 1 4 PHE QD 2.500 . 2.500 2.397 2.088 2.658 0.158 7 0 "[ . 1 . 2]" 2 22 1 4 PHE H 1 4 PHE HA 3.000 . 3.000 2.854 2.836 2.890 . 0 0 "[ . 1 . 2]" 2 23 1 4 PHE H 1 4 PHE QB 3.000 . 3.000 2.525 2.420 2.739 . 0 0 "[ . 1 . 2]" 2 24 1 4 PHE QB 1 4 PHE QD . . 3.000 2.133 2.124 2.290 . 0 0 "[ . 1 . 2]" 2 25 1 4 PHE QD 1 5 ARG QG 4.000 . 4.000 4.786 4.463 5.227 1.227 19 17 "[**-**** ********* +2]" 2 26 1 4 PHE QE 1 5 ARG QG 4.000 . 4.000 4.472 4.163 4.789 0.789 6 9 "[ ** -+ *1* ** *2]" 2 27 1 4 PHE H 1 6 HIS H 4.000 . 4.000 4.076 4.020 4.146 0.146 3 0 "[ . 1 . 2]" 2 28 1 1 ASP QB 1 5 ARG HG2 3.500 . 3.500 2.337 1.979 2.776 . 0 0 "[ . 1 . 2]" 2 29 1 1 ASP QB 1 5 ARG HG3 3.500 . 3.500 3.248 2.700 3.579 0.079 6 0 "[ . 1 . 2]" 2 30 1 2 ALA MB 1 5 ARG H 3.000 . 3.000 3.033 2.934 3.152 0.152 3 0 "[ . 1 . 2]" 2 31 1 4 PHE H 1 5 ARG H 2.500 . 2.500 2.487 2.349 2.536 0.036 17 0 "[ . 1 . 2]" 2 32 1 4 PHE QB 1 5 ARG H 4.000 . 4.000 3.554 3.472 3.839 . 0 0 "[ . 1 . 2]" 2 33 1 5 ARG H 1 5 ARG HA 3.000 . 3.000 2.880 2.861 2.930 . 0 0 "[ . 1 . 2]" 2 34 1 5 ARG H 1 5 ARG QG 4.000 . 4.000 4.020 3.970 4.059 0.059 3 0 "[ . 1 . 2]" 2 35 1 5 ARG HA 1 5 ARG QG 4.000 . 4.000 2.618 2.309 2.995 . 0 0 "[ . 1 . 2]" 2 36 1 5 ARG H 1 6 HIS QB 4.500 . 4.500 4.550 4.282 4.611 0.111 17 0 "[ . 1 . 2]" 2 37 1 3 GLU HA 1 6 HIS H 4.000 . 4.000 3.459 3.360 3.595 . 0 0 "[ . 1 . 2]" 2 38 1 1 ASP QB 1 6 HIS H . . 3.500 3.594 3.546 3.633 0.133 19 0 "[ . 1 . 2]" 2 39 1 5 ARG QG 1 6 HIS H 4.000 . 4.000 3.775 3.647 3.891 . 0 0 "[ . 1 . 2]" 2 40 1 5 ARG H 1 6 HIS H 2.500 . 2.500 2.419 2.113 2.489 . 0 0 "[ . 1 . 2]" 2 41 1 6 HIS H 1 6 HIS HA 3.000 . 3.000 2.840 2.814 2.853 . 0 0 "[ . 1 . 2]" 2 42 1 6 HIS H 1 6 HIS QB 3.500 . 3.500 2.532 2.502 2.612 . 0 0 "[ . 1 . 2]" 2 43 1 3 GLU QG 1 7 HIS HD2 4.000 . 4.000 2.355 2.060 2.634 . 0 0 "[ . 1 . 2]" 2 44 1 6 HIS QB 1 7 HIS H 3.500 . 3.500 2.471 2.369 2.549 . 0 0 "[ . 1 . 2]" 2 45 1 6 HIS H 1 7 HIS H 2.500 . 2.500 2.582 2.538 2.617 0.117 20 0 "[ . 1 . 2]" 2 46 1 7 HIS H 1 7 HIS HD2 2.500 . 2.500 2.528 2.397 2.580 0.080 20 0 "[ . 1 . 2]" 2 47 1 7 HIS H 1 7 HIS HA 3.000 . 3.000 2.917 2.899 2.936 . 0 0 "[ . 1 . 2]" 2 48 1 7 HIS H 1 7 HIS QB 3.500 . 3.500 2.443 2.401 2.487 . 0 0 "[ . 1 . 2]" 2 49 1 7 HIS H 1 8 SER H 4.500 . 4.500 4.495 4.209 4.573 0.073 8 0 "[ . 1 . 2]" 2 50 1 8 SER H 1 8 SER QB 3.000 . 3.000 2.536 2.240 3.011 0.011 8 0 "[ . 1 . 2]" 2 51 1 8 SER HA 1 9 GLY H 3.000 . 3.000 2.269 2.145 3.048 0.048 11 0 "[ . 1 . 2]" 2 52 1 9 GLY QA 1 10 TYR H 3.000 . 3.000 2.253 2.108 2.723 . 0 0 "[ . 1 . 2]" 2 53 1 10 TYR H 1 10 TYR HA 3.000 . 3.000 2.822 2.273 2.945 . 0 0 "[ . 1 . 2]" 2 54 1 10 TYR H 1 10 TYR QB 3.500 . 3.500 2.561 2.207 3.317 . 0 0 "[ . 1 . 2]" 2 55 1 10 TYR QB 1 10 TYR HD1 3.500 . 3.500 2.503 2.353 2.832 . 0 0 "[ . 1 . 2]" 2 56 1 10 TYR H 1 10 TYR HD1 2.500 . 2.500 2.388 2.180 2.556 0.056 13 0 "[ . 1 . 2]" 2 57 1 1 ASP QB 1 2 ALA MB 4.500 . 4.500 4.321 4.127 4.431 . 0 0 "[ . 1 . 2]" 2 58 1 2 ALA H 1 4 PHE QD 4.500 . 4.500 4.482 3.330 4.583 0.083 13 0 "[ . 1 . 2]" 2 59 1 2 ALA H 1 5 ARG QD 5.000 . 5.000 3.846 3.125 4.600 . 0 0 "[ . 1 . 2]" 2 60 1 2 ALA HA 1 3 GLU H 2.500 . 2.500 2.556 2.518 2.594 0.094 9 0 "[ . 1 . 2]" 2 61 1 3 GLU H 1 3 GLU QG 4.500 . 4.500 4.044 3.995 4.054 . 0 0 "[ . 1 . 2]" 2 62 1 3 GLU H 1 4 PHE QD 4.500 . 4.500 4.068 3.726 4.297 . 0 0 "[ . 1 . 2]" 2 63 1 2 ALA HA 1 4 PHE H 4.500 . 4.500 4.409 4.238 4.510 0.010 2 0 "[ . 1 . 2]" 2 64 1 3 GLU QB 1 4 PHE H 3.500 . 3.500 2.695 2.592 2.865 . 0 0 "[ . 1 . 2]" 2 65 1 3 GLU QG 1 4 PHE H 4.500 . 4.500 4.048 3.919 4.166 . 0 0 "[ . 1 . 2]" 2 66 1 4 PHE HA 1 7 HIS QB 4.500 . 4.500 3.380 3.208 3.563 . 0 0 "[ . 1 . 2]" 2 67 1 1 ASP QB 1 5 ARG H 4.500 . 4.500 4.243 4.138 4.389 . 0 0 "[ . 1 . 2]" 2 68 1 4 PHE HA 1 5 ARG H 3.500 . 3.500 3.476 3.326 3.501 0.001 17 0 "[ . 1 . 2]" 2 69 1 5 ARG HA 1 5 ARG QD 4.500 . 4.500 2.846 1.990 4.055 . 0 0 "[ . 1 . 2]" 2 70 1 1 ASP QB 1 6 HIS HE1 3.500 . 3.500 1.984 1.929 2.088 . 0 0 "[ . 1 . 2]" 2 71 1 4 PHE HA 1 6 HIS H 4.500 . 4.500 4.537 4.469 4.572 0.072 10 0 "[ . 1 . 2]" 2 72 1 5 ARG HA 1 6 HIS H 3.500 . 3.500 3.528 3.518 3.533 0.033 15 0 "[ . 1 . 2]" 2 73 1 5 ARG QB 1 6 HIS H 4.000 . 4.000 2.597 2.537 2.669 . 0 0 "[ . 1 . 2]" 2 74 1 5 ARG H 1 7 HIS H 4.000 . 4.000 3.962 3.666 4.054 0.054 17 0 "[ . 1 . 2]" 2 75 1 6 HIS HA 1 7 HIS H 3.500 . 3.500 3.524 3.514 3.533 0.033 5 0 "[ . 1 . 2]" 2 76 1 7 HIS HA 1 8 SER H 3.500 . 3.500 2.249 2.140 2.492 . 0 0 "[ . 1 . 2]" 2 77 1 2 ALA HA 1 6 HIS HD2 4.500 . 4.500 3.527 3.335 3.985 . 0 0 "[ . 1 . 2]" 2 78 1 2 ALA MB 1 6 HIS HD2 5.500 . 5.500 4.410 4.319 4.746 . 0 0 "[ . 1 . 2]" 2 79 1 3 GLU HA 1 6 HIS HD2 3.500 . 3.500 2.095 1.906 2.297 . 0 0 "[ . 1 . 2]" 2 80 1 6 HIS H 1 6 HIS HD2 4.000 . 4.000 3.215 3.027 3.738 . 0 0 "[ . 1 . 2]" 2 81 1 3 GLU HA 1 7 HIS HD2 3.500 . 3.500 2.494 2.255 2.700 . 0 0 "[ . 1 . 2]" 2 82 1 3 GLU QB 1 7 HIS HD2 4.000 . 4.000 3.901 3.645 4.070 0.070 20 0 "[ . 1 . 2]" 2 83 1 6 HIS H 1 7 HIS HD2 4.500 . 4.500 3.917 3.823 4.059 . 0 0 "[ . 1 . 2]" 2 84 1 6 HIS QB 1 7 HIS HE1 5.500 . 5.500 5.026 4.870 5.214 . 0 0 "[ . 1 . 2]" 2 85 1 6 HIS QB 1 7 HIS HD2 4.000 . 4.000 2.343 2.158 2.482 . 0 0 "[ . 1 . 2]" 2 86 2 1 ASP HA 2 2 ALA MB 4.000 . 4.000 3.851 3.803 3.942 . 0 0 "[ . 1 . 2]" 2 87 2 1 ASP HA 2 2 ALA H 2.500 . 2.500 2.442 2.288 2.691 0.191 20 0 "[ . 1 . 2]" 2 88 2 1 ASP QB 2 2 ALA H 3.500 . 3.500 2.420 1.997 2.703 . 0 0 "[ . 1 . 2]" 2 89 2 2 ALA H 2 2 ALA HA 3.000 . 3.000 2.948 2.946 2.951 . 0 0 "[ . 1 . 2]" 2 90 2 2 ALA H 2 5 ARG H 5.500 . 5.500 3.078 2.942 3.218 . 0 0 "[ . 1 . 2]" 2 91 2 2 ALA H 2 5 ARG QG 5.500 . 5.500 2.337 1.934 3.362 . 0 0 "[ . 1 . 2]" 2 92 2 2 ALA MB 2 3 GLU H 3.000 . 3.000 2.283 2.145 2.401 . 0 0 "[ . 1 . 2]" 2 93 2 2 ALA H 2 3 GLU H 5.500 . 5.500 4.453 4.416 4.479 . 0 0 "[ . 1 . 2]" 2 94 2 3 GLU H 2 3 GLU QB 3.500 . 3.500 2.185 2.114 2.233 . 0 0 "[ . 1 . 2]" 2 95 2 3 GLU H 2 5 ARG H 5.000 . 5.000 4.135 4.070 4.214 . 0 0 "[ . 1 . 2]" 2 96 2 3 GLU H 2 6 HIS HD2 3.500 . 3.500 3.378 3.273 3.503 0.003 14 0 "[ . 1 . 2]" 2 97 2 2 ALA MB 2 4 PHE H 3.000 . 3.000 2.422 2.312 2.729 . 0 0 "[ . 1 . 2]" 2 98 2 2 ALA MB 2 4 PHE QB 4.000 . 4.000 3.849 3.774 3.942 . 0 0 "[ . 1 . 2]" 2 99 2 2 ALA MB 2 4 PHE QD 2.500 . 2.500 2.178 1.938 2.536 0.036 14 0 "[ . 1 . 2]" 2 100 2 2 ALA MB 2 4 PHE QE 3.500 . 3.500 2.052 1.879 2.337 . 0 0 "[ . 1 . 2]" 2 101 2 3 GLU H 2 4 PHE H 3.000 . 3.000 2.814 2.760 2.864 . 0 0 "[ . 1 . 2]" 2 102 2 3 GLU HA 2 4 PHE H 3.500 . 3.500 3.523 3.504 3.534 0.034 10 0 "[ . 1 . 2]" 2 103 2 4 PHE H 2 4 PHE QD 2.500 . 2.500 2.239 2.033 2.595 0.095 8 0 "[ . 1 . 2]" 2 104 2 4 PHE H 2 4 PHE HA 3.000 . 3.000 2.845 2.841 2.864 . 0 0 "[ . 1 . 2]" 2 105 2 4 PHE H 2 4 PHE QB 3.000 . 3.000 2.511 2.419 2.690 . 0 0 "[ . 1 . 2]" 2 106 2 4 PHE QB 2 4 PHE QD . . 3.000 2.124 2.122 2.126 . 0 0 "[ . 1 . 2]" 2 107 2 4 PHE QD 2 5 ARG QG 4.000 . 4.000 3.286 2.663 4.763 0.763 3 3 "[ + * - 1 . 2]" 2 108 2 4 PHE QE 2 5 ARG QG 4.000 . 4.000 2.779 2.147 4.358 0.358 8 0 "[ . 1 . 2]" 2 109 2 4 PHE H 2 6 HIS H 4.000 . 4.000 4.118 4.018 4.172 0.172 6 0 "[ . 1 . 2]" 2 110 2 1 ASP QB 2 5 ARG HG2 3.500 . 3.500 3.492 2.421 3.699 0.199 18 0 "[ . 1 . 2]" 2 111 2 1 ASP QB 2 5 ARG HG3 3.500 . 3.500 2.928 2.510 3.499 . 0 0 "[ . 1 . 2]" 2 112 2 2 ALA MB 2 5 ARG H 3.000 . 3.000 3.065 2.951 3.128 0.128 14 0 "[ . 1 . 2]" 2 113 2 4 PHE H 2 5 ARG H 2.500 . 2.500 2.511 2.450 2.533 0.033 17 0 "[ . 1 . 2]" 2 114 2 4 PHE QB 2 5 ARG H 4.000 . 4.000 3.552 3.513 3.598 . 0 0 "[ . 1 . 2]" 2 115 2 5 ARG H 2 5 ARG HA 3.000 . 3.000 2.871 2.861 2.888 . 0 0 "[ . 1 . 2]" 2 116 2 5 ARG H 2 5 ARG QG 4.000 . 4.000 2.704 2.326 4.059 0.059 3 0 "[ . 1 . 2]" 2 117 2 5 ARG HA 2 5 ARG QG 4.000 . 4.000 2.659 2.258 2.908 . 0 0 "[ . 1 . 2]" 2 118 2 5 ARG H 2 6 HIS QB 4.500 . 4.500 4.599 4.525 4.646 0.146 9 0 "[ . 1 . 2]" 2 119 2 3 GLU HA 2 6 HIS H 4.000 . 4.000 3.439 3.350 3.535 . 0 0 "[ . 1 . 2]" 2 120 2 1 ASP QB 2 6 HIS H . . 3.500 3.593 3.521 3.653 0.153 4 0 "[ . 1 . 2]" 2 121 2 5 ARG QG 2 6 HIS H 4.000 . 4.000 4.014 3.721 4.112 0.112 7 0 "[ . 1 . 2]" 2 122 2 5 ARG H 2 6 HIS H 2.500 . 2.500 2.461 2.382 2.502 0.002 4 0 "[ . 1 . 2]" 2 123 2 6 HIS H 2 6 HIS HA 3.000 . 3.000 2.841 2.820 2.851 . 0 0 "[ . 1 . 2]" 2 124 2 6 HIS H 2 6 HIS QB 3.500 . 3.500 2.558 2.532 2.583 . 0 0 "[ . 1 . 2]" 2 125 2 3 GLU QG 2 7 HIS HD2 4.000 . 4.000 2.489 2.179 2.664 . 0 0 "[ . 1 . 2]" 2 126 2 6 HIS QB 2 7 HIS H 3.500 . 3.500 2.526 2.435 2.556 . 0 0 "[ . 1 . 2]" 2 127 2 6 HIS H 2 7 HIS H 2.500 . 2.500 2.564 2.521 2.598 0.098 3 0 "[ . 1 . 2]" 2 128 2 7 HIS H 2 7 HIS HD2 2.500 . 2.500 2.415 2.303 2.530 0.030 13 0 "[ . 1 . 2]" 2 129 2 7 HIS H 2 7 HIS HA 3.000 . 3.000 2.918 2.882 2.933 . 0 0 "[ . 1 . 2]" 2 130 2 7 HIS H 2 7 HIS QB 3.500 . 3.500 2.429 2.370 2.471 . 0 0 "[ . 1 . 2]" 2 131 2 7 HIS H 2 8 SER H 4.500 . 4.500 4.340 2.463 4.575 0.075 8 0 "[ . 1 . 2]" 2 132 2 8 SER H 2 8 SER QB 3.000 . 3.000 2.544 2.295 2.963 . 0 0 "[ . 1 . 2]" 2 133 2 8 SER HA 2 9 GLY H 3.000 . 3.000 2.239 2.141 2.802 . 0 0 "[ . 1 . 2]" 2 134 2 9 GLY QA 2 10 TYR H 3.000 . 3.000 2.280 2.113 2.875 . 0 0 "[ . 1 . 2]" 2 135 2 10 TYR H 2 10 TYR HA 3.000 . 3.000 2.903 2.816 2.946 . 0 0 "[ . 1 . 2]" 2 136 2 10 TYR H 2 10 TYR QB 3.500 . 3.500 2.651 2.251 3.080 . 0 0 "[ . 1 . 2]" 2 137 2 10 TYR QB 2 10 TYR HD1 3.500 . 3.500 2.417 2.345 2.550 . 0 0 "[ . 1 . 2]" 2 138 2 10 TYR H 2 10 TYR HD1 2.500 . 2.500 2.376 2.144 2.527 0.027 11 0 "[ . 1 . 2]" 2 139 2 1 ASP QB 2 2 ALA MB 4.500 . 4.500 4.172 3.785 4.386 . 0 0 "[ . 1 . 2]" 2 140 2 2 ALA H 2 4 PHE QD 4.500 . 4.500 4.539 4.489 4.612 0.112 18 0 "[ . 1 . 2]" 2 141 2 2 ALA H 2 5 ARG QD 5.000 . 5.000 3.461 1.862 4.352 . 0 0 "[ . 1 . 2]" 2 142 2 2 ALA HA 2 3 GLU H 2.500 . 2.500 2.542 2.499 2.611 0.111 3 0 "[ . 1 . 2]" 2 143 2 3 GLU H 2 3 GLU QG 4.500 . 4.500 4.038 3.995 4.051 . 0 0 "[ . 1 . 2]" 2 144 2 3 GLU H 2 4 PHE QD 4.500 . 4.500 3.912 3.676 4.299 . 0 0 "[ . 1 . 2]" 2 145 2 2 ALA HA 2 4 PHE H 4.500 . 4.500 4.435 4.326 4.515 0.015 10 0 "[ . 1 . 2]" 2 146 2 3 GLU QB 2 4 PHE H 3.500 . 3.500 2.669 2.626 2.763 . 0 0 "[ . 1 . 2]" 2 147 2 3 GLU QG 2 4 PHE H 4.500 . 4.500 3.992 3.874 4.147 . 0 0 "[ . 1 . 2]" 2 148 2 4 PHE HA 2 7 HIS QB 4.500 . 4.500 3.087 2.877 3.366 . 0 0 "[ . 1 . 2]" 2 149 2 1 ASP QB 2 5 ARG H 4.500 . 4.500 4.056 3.841 4.377 . 0 0 "[ . 1 . 2]" 2 150 2 4 PHE HA 2 5 ARG H 3.500 . 3.500 3.484 3.464 3.501 0.001 17 0 "[ . 1 . 2]" 2 151 2 5 ARG HA 2 5 ARG QD 4.500 . 4.500 2.706 1.918 4.178 . 0 0 "[ . 1 . 2]" 2 152 2 1 ASP QB 2 6 HIS HE1 3.500 . 3.500 2.425 1.949 3.035 . 0 0 "[ . 1 . 2]" 2 153 2 4 PHE HA 2 6 HIS H 4.500 . 4.500 4.528 4.504 4.560 0.060 3 0 "[ . 1 . 2]" 2 154 2 5 ARG HA 2 6 HIS H 3.500 . 3.500 3.527 3.521 3.531 0.031 18 0 "[ . 1 . 2]" 2 155 2 5 ARG QB 2 6 HIS H 4.000 . 4.000 2.510 2.434 2.618 . 0 0 "[ . 1 . 2]" 2 156 2 5 ARG H 2 7 HIS H 4.000 . 4.000 3.889 3.854 3.943 . 0 0 "[ . 1 . 2]" 2 157 2 6 HIS HA 2 7 HIS H 3.500 . 3.500 3.518 3.511 3.529 0.029 14 0 "[ . 1 . 2]" 2 158 2 7 HIS HA 2 8 SER H 3.500 . 3.500 2.309 2.139 3.371 . 0 0 "[ . 1 . 2]" 2 159 2 2 ALA HA 2 6 HIS HD2 4.500 . 4.500 3.582 3.423 3.763 . 0 0 "[ . 1 . 2]" 2 160 2 2 ALA MB 2 6 HIS HD2 5.500 . 5.500 4.401 4.306 4.556 . 0 0 "[ . 1 . 2]" 2 161 2 3 GLU HA 2 6 HIS HD2 3.500 . 3.500 1.997 1.866 2.124 . 0 0 "[ . 1 . 2]" 2 162 2 6 HIS H 2 6 HIS HD2 4.000 . 4.000 3.108 2.893 3.586 . 0 0 "[ . 1 . 2]" 2 163 2 3 GLU HA 2 7 HIS HD2 3.500 . 3.500 2.563 2.504 2.681 . 0 0 "[ . 1 . 2]" 2 164 2 3 GLU QB 2 7 HIS HD2 4.000 . 4.000 4.029 3.952 4.098 0.098 3 0 "[ . 1 . 2]" 2 165 2 6 HIS H 2 7 HIS HD2 4.500 . 4.500 3.755 3.639 3.899 . 0 0 "[ . 1 . 2]" 2 166 2 6 HIS QB 2 7 HIS HE1 5.500 . 5.500 5.212 5.053 5.470 . 0 0 "[ . 1 . 2]" 2 stop_ save_
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