NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
372720 | 1dfs | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dfs 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 238 _Distance_constraint_stats_list.Viol_count 62 _Distance_constraint_stats_list.Viol_total 28.620 _Distance_constraint_stats_list.Viol_max 1.876 _Distance_constraint_stats_list.Viol_rms 0.2985 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1203 _Distance_constraint_stats_list.Viol_average_violations_only 0.4616 _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 0.005 0.005 1 0 "[ ]" 1 2 SER 0.005 0.005 1 0 "[ ]" 1 3 CYS 0.382 0.382 1 0 "[ ]" 1 4 CYS 0.997 0.644 1 1 [+] 1 5 SER 1.563 1.285 1 1 [+] 1 6 CYS 2.058 0.644 1 1 [+] 1 7 CYS 1.401 0.413 1 0 "[ ]" 1 8 PRO 0.000 0.000 . 0 "[ ]" 1 9 VAL 2.053 1.285 1 1 [+] 1 10 GLY 1.272 0.848 1 1 [+] 1 11 CYS 1.318 0.848 1 1 [+] 1 12 SER 0.643 0.365 1 0 "[ ]" 1 13 LYS 1.831 0.799 1 1 [+] 1 14 CYS 2.512 0.826 1 1 [+] 1 15 ALA 2.887 0.799 1 1 [+] 1 16 GLN 3.398 1.761 1 1 [+] 1 17 GLY 3.794 1.876 1 1 [+] 1 18 CYS 5.505 1.876 1 1 [+] 1 19 VAL 1.300 0.964 1 1 [+] 1 20 CYS 2.636 1.487 1 1 [+] 1 21 LYS 0.750 0.401 1 0 "[ ]" 1 22 GLY 0.519 0.401 1 0 "[ ]" 1 23 ALA 2.106 1.685 1 1 [+] 1 24 ALA 0.377 0.377 1 0 "[ ]" 1 25 ASP 2.248 1.685 1 1 [+] 1 26 LYS 1.872 1.292 1 1 [+] 1 27 CYS 1.892 1.105 1 1 [+] 1 28 THR 1.641 1.292 1 1 [+] 1 29 CYS 1.850 1.105 1 1 [+] 1 30 CYS 1.973 0.455 1 0 "[ ]" 1 31 ALA 1.517 0.455 1 0 "[ ]" 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 QG 1.800 . 5.000 2.574 2.574 2.574 . 0 0 "[ ]" 1 2 1 1 LYS HA 1 2 SER H 1.800 . 2.700 2.705 2.705 2.705 0.005 1 0 "[ ]" 1 3 1 1 LYS HA 1 2 SER QB 1.800 . 5.000 4.307 4.307 4.307 . 0 0 "[ ]" 1 4 1 1 LYS HA 1 9 VAL QG 1.800 . 5.500 2.839 2.839 2.839 . 0 0 "[ ]" 1 5 1 1 LYS QB 1 2 SER H 1.800 . 3.300 2.677 2.677 2.677 . 0 0 "[ ]" 1 6 1 1 LYS QG 1 1 LYS N 1.800 . 5.200 3.041 3.041 3.041 . 0 0 "[ ]" 1 7 1 1 LYS N 1 2 SER H 1.800 . 5.200 4.365 4.365 4.365 . 0 0 "[ ]" 1 8 1 1 LYS N 1 9 VAL QG 1.800 . 6.300 4.196 4.196 4.196 . 0 0 "[ ]" 1 9 1 2 SER H 1 2 SER QB 1.800 . 3.300 2.687 2.687 2.687 . 0 0 "[ ]" 1 10 1 2 SER H 1 9 VAL QG 1.800 . 3.800 2.720 2.720 2.720 . 0 0 "[ ]" 1 11 1 2 SER QB 1 3 CYS H 1.800 . 3.300 2.464 2.464 2.464 . 0 0 "[ ]" 1 12 1 2 SER QB 1 4 CYS H 1.800 . 5.000 4.261 4.261 4.261 . 0 0 "[ ]" 1 13 1 2 SER QB 1 9 VAL HB 1.800 . 5.000 4.553 4.553 4.553 . 0 0 "[ ]" 1 14 1 3 CYS H 1 3 CYS QB 1.800 . 3.300 3.284 3.284 3.284 . 0 0 "[ ]" 1 15 1 3 CYS H 1 4 CYS H 1.800 . 2.700 2.414 2.414 2.414 . 0 0 "[ ]" 1 16 1 3 CYS H 1 9 VAL QG 1.800 . 5.500 4.111 4.111 4.111 . 0 0 "[ ]" 1 17 1 3 CYS HA 1 4 CYS H 1.800 . 5.000 3.795 3.795 3.795 . 0 0 "[ ]" 1 18 1 3 CYS HA 1 18 CYS QB 1.800 . 5.000 5.382 5.382 5.382 0.382 1 0 "[ ]" 1 19 1 3 CYS QB 1 4 CYS H 1.800 . 5.000 3.665 3.665 3.665 . 0 0 "[ ]" 1 20 1 3 CYS QB 1 4 CYS HA 1.800 . 5.500 4.763 4.763 4.763 . 0 0 "[ ]" 1 21 1 3 CYS QB 1 18 CYS H 1.800 . 5.000 4.731 4.731 4.731 . 0 0 "[ ]" 1 22 1 4 CYS H 1 4 CYS HA 1.800 . 2.700 3.052 3.052 3.052 0.352 1 0 "[ ]" 1 23 1 4 CYS HA 1 5 SER H 1.800 . 2.700 2.418 2.418 2.418 . 0 0 "[ ]" 1 24 1 4 CYS HA 1 5 SER HA 1.800 . 5.000 4.838 4.838 4.838 . 0 0 "[ ]" 1 25 1 4 CYS HA 1 6 CYS H 1.800 . 3.300 3.944 3.944 3.944 0.644 1 1 [+] 1 26 1 4 CYS QB 1 5 SER H 1.800 . 3.300 2.918 2.918 2.918 . 0 0 "[ ]" 1 27 1 4 CYS QB 1 6 CYS H 1.800 . 3.300 2.395 2.395 2.395 . 0 0 "[ ]" 1 28 1 4 CYS QB 1 7 CYS H 1.800 . 5.000 2.309 2.309 2.309 . 0 0 "[ ]" 1 29 1 5 SER H 1 5 SER QB 1.800 . 3.300 2.648 2.648 2.648 . 0 0 "[ ]" 1 30 1 5 SER H 1 6 CYS H 1.800 . 2.700 2.359 2.359 2.359 . 0 0 "[ ]" 1 31 1 5 SER H 1 7 CYS H 1.800 . 5.000 4.341 4.341 4.341 . 0 0 "[ ]" 1 32 1 5 SER HA 1 6 CYS H 1.800 . 3.300 3.578 3.578 3.578 0.278 1 0 "[ ]" 1 33 1 5 SER HA 1 7 CYS H 1.800 . 5.000 4.692 4.692 4.692 . 0 0 "[ ]" 1 34 1 5 SER HA 1 9 VAL H 1.800 . 5.000 6.285 6.285 6.285 1.285 1 1 [+] 1 35 1 5 SER QB 1 6 CYS H 1.800 . 5.000 3.642 3.642 3.642 . 0 0 "[ ]" 1 36 1 5 SER QB 1 25 ASP H 1.800 . 5.000 4.600 4.600 4.600 . 0 0 "[ ]" 1 37 1 6 CYS H 1 6 CYS QB 1.800 . 3.300 3.004 3.004 3.004 . 0 0 "[ ]" 1 38 1 6 CYS H 1 7 CYS H 1.800 . 2.700 2.560 2.560 2.560 . 0 0 "[ ]" 1 39 1 6 CYS HA 1 7 CYS H 1.800 . 3.300 3.713 3.713 3.713 0.413 1 0 "[ ]" 1 40 1 6 CYS HA 1 25 ASP H 1.800 . 5.000 5.052 5.052 5.052 0.052 1 0 "[ ]" 1 41 1 6 CYS HA 1 25 ASP HA 1.800 . 5.000 4.703 4.703 4.703 . 0 0 "[ ]" 1 42 1 6 CYS HA 1 26 LYS H 1.800 . 5.000 5.118 5.118 5.118 0.118 1 0 "[ ]" 1 43 1 6 CYS HA 1 27 CYS H 1.800 . 5.000 5.145 5.145 5.145 0.145 1 0 "[ ]" 1 44 1 6 CYS QB 1 7 CYS H 1.800 . 5.000 3.817 3.817 3.817 . 0 0 "[ ]" 1 45 1 6 CYS QB 1 7 CYS QB 1.800 . 5.000 5.408 5.408 5.408 0.408 1 0 "[ ]" 1 46 1 6 CYS QB 1 26 LYS H 1.800 . 5.000 3.297 3.297 3.297 . 0 0 "[ ]" 1 47 1 6 CYS QB 1 26 LYS HA 1.800 . 3.300 2.425 2.425 2.425 . 0 0 "[ ]" 1 48 1 6 CYS QB 1 27 CYS H 1.800 . 3.300 2.832 2.832 2.832 . 0 0 "[ ]" 1 49 1 6 CYS QB 1 27 CYS HA 1.800 . 5.000 4.669 4.669 4.669 . 0 0 "[ ]" 1 50 1 6 CYS QB 1 27 CYS QB 1.800 . 5.000 3.580 3.580 3.580 . 0 0 "[ ]" 1 51 1 7 CYS H 1 7 CYS HA 1.800 . 2.700 3.023 3.023 3.023 0.323 1 0 "[ ]" 1 52 1 7 CYS H 1 7 CYS QB 1.800 . 3.300 2.690 2.690 2.690 . 0 0 "[ ]" 1 53 1 7 CYS H 1 8 PRO QD 1.800 . 5.000 4.814 4.814 4.814 . 0 0 "[ ]" 1 54 1 7 CYS HA 1 8 PRO QB 1.800 . 5.000 4.758 4.758 4.758 . 0 0 "[ ]" 1 55 1 7 CYS HA 1 8 PRO QD 1.800 . 2.700 2.384 2.384 2.384 . 0 0 "[ ]" 1 56 1 7 CYS HA 1 8 PRO QG 1.800 . 5.000 4.326 4.326 4.326 . 0 0 "[ ]" 1 57 1 7 CYS HA 1 11 CYS QB 1.800 . 5.000 5.258 5.258 5.258 0.258 1 0 "[ ]" 1 58 1 7 CYS QB 1 8 PRO QD 1.800 . 3.300 2.414 2.414 2.414 . 0 0 "[ ]" 1 59 1 7 CYS QB 1 11 CYS HA 1.800 . 5.000 4.488 4.488 4.488 . 0 0 "[ ]" 1 60 1 8 PRO HA 1 9 VAL H 1.800 . 5.000 3.193 3.193 3.193 . 0 0 "[ ]" 1 61 1 8 PRO HA 1 9 VAL HB 1.800 . 5.000 4.722 4.722 4.722 . 0 0 "[ ]" 1 62 1 8 PRO HA 1 9 VAL QG 1.800 . 5.500 3.881 3.881 3.881 . 0 0 "[ ]" 1 63 1 8 PRO QB 1 9 VAL H 1.800 . 5.000 4.413 4.413 4.413 . 0 0 "[ ]" 1 64 1 8 PRO QD 1 8 PRO QG 1.800 . 3.300 1.979 1.979 1.979 . 0 0 "[ ]" 1 65 1 8 PRO QD 1 9 VAL H 1.800 . 5.000 3.846 3.846 3.846 . 0 0 "[ ]" 1 66 1 8 PRO QD 1 11 CYS QB 1.800 . 5.000 3.437 3.437 3.437 . 0 0 "[ ]" 1 67 1 8 PRO QG 1 11 CYS H 1.800 . 5.000 4.598 4.598 4.598 . 0 0 "[ ]" 1 68 1 9 VAL H 1 9 VAL HB 1.800 . 3.300 3.644 3.644 3.644 0.344 1 0 "[ ]" 1 69 1 9 VAL H 1 9 VAL QG 1.800 . 3.800 2.866 2.866 2.866 . 0 0 "[ ]" 1 70 1 9 VAL H 1 10 GLY H 1.800 . 5.000 3.977 3.977 3.977 . 0 0 "[ ]" 1 71 1 9 VAL HA 1 9 VAL QG 1.800 . 3.800 2.386 2.386 2.386 . 0 0 "[ ]" 1 72 1 9 VAL HA 1 10 GLY H 1.800 . 3.300 3.724 3.724 3.724 0.424 1 0 "[ ]" 1 73 1 9 VAL HA 1 11 CYS H 1.800 . 5.000 4.386 4.386 4.386 . 0 0 "[ ]" 1 74 1 9 VAL HB 1 9 VAL QG 1.800 . 3.200 1.949 1.949 1.949 . 0 0 "[ ]" 1 75 1 9 VAL HB 1 10 GLY H 1.800 . 5.000 2.797 2.797 2.797 . 0 0 "[ ]" 1 76 1 9 VAL QG 1 10 GLY H 1.800 . 3.800 2.997 2.997 2.997 . 0 0 "[ ]" 1 77 1 9 VAL QG 1 10 GLY QA 1.800 . 5.500 3.524 3.524 3.524 . 0 0 "[ ]" 1 78 1 9 VAL QG 1 11 CYS H 1.800 . 5.500 4.869 4.869 4.869 . 0 0 "[ ]" 1 79 1 10 GLY H 1 10 GLY QA 1.800 . 2.700 2.251 2.251 2.251 . 0 0 "[ ]" 1 80 1 10 GLY H 1 11 CYS H 1.800 . 2.700 3.548 3.548 3.548 0.848 1 1 [+] 1 81 1 10 GLY QA 1 11 CYS H 1.800 . 3.300 3.034 3.034 3.034 . 0 0 "[ ]" 1 82 1 11 CYS H 1 11 CYS HA 1.800 . 2.700 2.837 2.837 2.837 0.137 1 0 "[ ]" 1 83 1 11 CYS H 1 11 CYS QB 1.800 . 2.700 2.252 2.252 2.252 . 0 0 "[ ]" 1 84 1 11 CYS H 1 12 SER H 1.800 . 5.000 5.007 5.007 5.007 0.007 1 0 "[ ]" 1 85 1 11 CYS H 1 14 CYS QB 1.800 . 5.000 4.441 4.441 4.441 . 0 0 "[ ]" 1 86 1 11 CYS HA 1 11 CYS QB 1.800 . 2.700 2.611 2.611 2.611 . 0 0 "[ ]" 1 87 1 11 CYS HA 1 12 SER H 1.800 . 2.700 2.769 2.769 2.769 0.069 1 0 "[ ]" 1 88 1 11 CYS HA 1 13 LYS H 1.800 . 5.000 4.855 4.855 4.855 . 0 0 "[ ]" 1 89 1 11 CYS QB 1 12 SER H 1.800 . 3.300 3.245 3.245 3.245 . 0 0 "[ ]" 1 90 1 11 CYS QB 1 13 LYS H 1.800 . 5.000 3.699 3.699 3.699 . 0 0 "[ ]" 1 91 1 11 CYS QB 1 14 CYS H 1.800 . 3.300 2.706 2.706 2.706 . 0 0 "[ ]" 1 92 1 11 CYS QB 1 14 CYS HA 1.800 . 5.000 4.469 4.469 4.469 . 0 0 "[ ]" 1 93 1 11 CYS QB 1 15 ALA H 1.800 . 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1 94 1 12 SER H 1 12 SER HA 1.800 . 2.700 3.065 3.065 3.065 0.365 1 0 "[ ]" 1 95 1 12 SER H 1 12 SER QB 1.800 . 2.700 2.478 2.478 2.478 . 0 0 "[ ]" 1 96 1 12 SER H 1 13 LYS H 1.800 . 2.700 2.432 2.432 2.432 . 0 0 "[ ]" 1 97 1 12 SER H 1 13 LYS QB 1.800 . 5.000 4.509 4.509 4.509 . 0 0 "[ ]" 1 98 1 12 SER H 1 13 LYS QG 1.800 . 5.000 4.375 4.375 4.375 . 0 0 "[ ]" 1 99 1 12 SER H 1 14 CYS H 1.800 . 5.000 3.962 3.962 3.962 . 0 0 "[ ]" 1 100 1 12 SER QB 1 13 LYS H 1.800 . 3.300 3.052 3.052 3.052 . 0 0 "[ ]" 1 101 1 12 SER QB 1 13 LYS QG 1.800 . 5.000 3.470 3.470 3.470 . 0 0 "[ ]" 1 102 1 12 SER QB 1 14 CYS H 1.800 . 5.000 5.202 5.202 5.202 0.202 1 0 "[ ]" 1 103 1 12 SER QB 1 15 ALA MB 1.800 . 5.000 4.815 4.815 4.815 . 0 0 "[ ]" 1 104 1 13 LYS H 1 13 LYS HA 1.800 . 2.700 2.989 2.989 2.989 0.289 1 0 "[ ]" 1 105 1 13 LYS H 1 13 LYS QB 1.800 . 2.700 2.484 2.484 2.484 . 0 0 "[ ]" 1 106 1 13 LYS H 1 13 LYS QG 1.800 . 5.000 2.765 2.765 2.765 . 0 0 "[ ]" 1 107 1 13 LYS H 1 14 CYS H 1.800 . 2.700 2.491 2.491 2.491 . 0 0 "[ ]" 1 108 1 13 LYS H 1 14 CYS HA 1.800 . 5.000 5.310 5.310 5.310 0.310 1 0 "[ ]" 1 109 1 13 LYS H 1 14 CYS QB 1.800 . 5.000 4.499 4.499 4.499 . 0 0 "[ ]" 1 110 1 13 LYS H 1 15 ALA H 1.800 . 3.300 4.099 4.099 4.099 0.799 1 1 [+] 1 111 1 13 LYS HA 1 13 LYS QG 1.800 . 3.300 3.094 3.094 3.094 . 0 0 "[ ]" 1 112 1 13 LYS HA 1 14 CYS H 1.800 . 3.300 3.734 3.734 3.734 0.434 1 0 "[ ]" 1 113 1 13 LYS HA 1 15 ALA H 1.800 . 5.000 4.323 4.323 4.323 . 0 0 "[ ]" 1 114 1 13 LYS QB 1 14 CYS H 1.800 . 3.300 2.710 2.710 2.710 . 0 0 "[ ]" 1 115 1 13 LYS QB 1 15 ALA H 1.800 . 5.000 4.929 4.929 4.929 . 0 0 "[ ]" 1 116 1 13 LYS QB 1 19 VAL QG 1.800 . 3.800 2.136 2.136 2.136 . 0 0 "[ ]" 1 117 1 13 LYS QG 1 14 CYS H 1.800 . 5.000 4.344 4.344 4.344 . 0 0 "[ ]" 1 118 1 13 LYS QG 1 19 VAL QG 1.800 . 5.500 3.251 3.251 3.251 . 0 0 "[ ]" 1 119 1 13 LYS QG 1 30 CYS HA 1.800 . 3.300 2.911 2.911 2.911 . 0 0 "[ ]" 1 120 1 14 CYS H 1 14 CYS HA 1.800 . 2.700 2.980 2.980 2.980 0.280 1 0 "[ ]" 1 121 1 14 CYS H 1 14 CYS QB 1.800 . 2.700 2.427 2.427 2.427 . 0 0 "[ ]" 1 122 1 14 CYS H 1 15 ALA H 1.800 . 3.300 3.064 3.064 3.064 . 0 0 "[ ]" 1 123 1 14 CYS H 1 15 ALA HA 1.800 . 5.000 5.295 5.295 5.295 0.295 1 0 "[ ]" 1 124 1 14 CYS H 1 19 VAL QG 1.800 . 5.500 3.643 3.643 3.643 . 0 0 "[ ]" 1 125 1 14 CYS HA 1 15 ALA H 1.800 . 3.300 3.465 3.465 3.465 0.165 1 0 "[ ]" 1 126 1 14 CYS HA 1 16 GLN H 1.800 . 5.000 4.492 4.492 4.492 . 0 0 "[ ]" 1 127 1 14 CYS HA 1 18 CYS H 1.800 . 5.000 4.648 4.648 4.648 . 0 0 "[ ]" 1 128 1 14 CYS HA 1 18 CYS HA 1.800 . 3.300 2.700 2.700 2.700 . 0 0 "[ ]" 1 129 1 14 CYS QB 1 15 ALA H 1.800 . 5.000 3.891 3.891 3.891 . 0 0 "[ ]" 1 130 1 14 CYS QB 1 17 GLY H 1.800 . 5.000 5.826 5.826 5.826 0.826 1 1 [+] 1 131 1 14 CYS QB 1 18 CYS HA 1.800 . 5.000 3.484 3.484 3.484 . 0 0 "[ ]" 1 132 1 15 ALA H 1 15 ALA HA 1.800 . 2.700 2.865 2.865 2.865 0.165 1 0 "[ ]" 1 133 1 15 ALA H 1 15 ALA MB 1.800 . 3.200 2.345 2.345 2.345 . 0 0 "[ ]" 1 134 1 15 ALA H 1 16 GLN H 1.800 . 2.700 3.173 3.173 3.173 0.473 1 0 "[ ]" 1 135 1 15 ALA H 1 17 GLY H 1.800 . 5.000 4.616 4.616 4.616 . 0 0 "[ ]" 1 136 1 15 ALA HA 1 16 GLN H 1.800 . 3.300 3.646 3.646 3.646 0.346 1 0 "[ ]" 1 137 1 15 ALA HA 1 17 GLY H 1.800 . 5.000 5.644 5.644 5.644 0.644 1 1 [+] 1 138 1 15 ALA MB 1 16 GLN H 1.800 . 5.500 2.861 2.861 2.861 . 0 0 "[ ]" 1 139 1 15 ALA MB 1 16 GLN QB 1.800 . 5.000 3.658 3.658 3.658 . 0 0 "[ ]" 1 140 1 15 ALA MB 1 17 GLY H 1.800 . 5.500 4.745 4.745 4.745 . 0 0 "[ ]" 1 141 1 16 GLN H 1 16 GLN HA 1.800 . 2.700 3.070 3.070 3.070 0.370 1 0 "[ ]" 1 142 1 16 GLN H 1 16 GLN QB 1.800 . 2.700 2.603 2.603 2.603 . 0 0 "[ ]" 1 143 1 16 GLN H 1 17 GLY H 1.800 . 2.700 2.308 2.308 2.308 . 0 0 "[ ]" 1 144 1 16 GLN H 1 17 GLY QA 1.800 . 5.000 4.460 4.460 4.460 . 0 0 "[ ]" 1 145 1 16 GLN HA 1 16 GLN QE 1.800 . 5.000 4.391 4.391 4.391 . 0 0 "[ ]" 1 146 1 16 GLN HA 1 16 GLN QG 1.800 . 3.300 2.661 2.661 2.661 . 0 0 "[ ]" 1 147 1 16 GLN HA 1 17 GLY H 1.800 . 3.300 3.748 3.748 3.748 0.448 1 0 "[ ]" 1 148 1 16 GLN HA 1 18 CYS H 1.800 . 5.000 6.761 6.761 6.761 1.761 1 1 [+] 1 149 1 16 GLN QB 1 17 GLY H 1.800 . 5.000 2.934 2.934 2.934 . 0 0 "[ ]" 1 150 1 17 GLY H 1 17 GLY QA 1.800 . 2.700 2.490 2.490 2.490 . 0 0 "[ ]" 1 151 1 17 GLY H 1 18 CYS H 1.800 . 2.700 4.576 4.576 4.576 1.876 1 1 [+] 1 152 1 17 GLY QA 1 18 CYS H 1.800 . 2.700 2.395 2.395 2.395 . 0 0 "[ ]" 1 153 1 18 CYS H 1 18 CYS QB 1.800 . 3.300 2.408 2.408 2.408 . 0 0 "[ ]" 1 154 1 18 CYS HA 1 19 VAL H 1.800 . 3.300 2.363 2.363 2.363 . 0 0 "[ ]" 1 155 1 18 CYS HA 1 19 VAL QG 1.800 . 5.500 3.708 3.708 3.708 . 0 0 "[ ]" 1 156 1 18 CYS HA 1 20 CYS H 1.800 . 2.700 4.187 4.187 4.187 1.487 1 1 [+] 1 157 1 18 CYS QB 1 19 VAL H 1.800 . 5.000 3.811 3.811 3.811 . 0 0 "[ ]" 1 158 1 19 VAL H 1 19 VAL HA 1.800 . 2.700 3.036 3.036 3.036 0.336 1 0 "[ ]" 1 159 1 19 VAL H 1 19 VAL HB 1.800 . 3.300 3.130 3.130 3.130 . 0 0 "[ ]" 1 160 1 19 VAL H 1 19 VAL QG 1.800 . 3.200 2.291 2.291 2.291 . 0 0 "[ ]" 1 161 1 19 VAL H 1 20 CYS H 1.800 . 2.700 2.322 2.322 2.322 . 0 0 "[ ]" 1 162 1 19 VAL H 1 20 CYS QB 1.800 . 5.000 4.408 4.408 4.408 . 0 0 "[ ]" 1 163 1 19 VAL HA 1 19 VAL HB 1.800 . 2.700 2.539 2.539 2.539 . 0 0 "[ ]" 1 164 1 19 VAL HA 1 19 VAL QG 1.800 . 3.800 2.567 2.567 2.567 . 0 0 "[ ]" 1 165 1 19 VAL HA 1 20 CYS H 1.800 . 2.700 3.664 3.664 3.664 0.964 1 1 [+] 1 166 1 19 VAL HB 1 19 VAL QG 1.800 . 3.200 1.962 1.962 1.962 . 0 0 "[ ]" 1 167 1 19 VAL QG 1 20 CYS H 1.800 . 3.800 2.815 2.815 2.815 . 0 0 "[ ]" 1 168 1 19 VAL QG 1 20 CYS HA 1.800 . 5.500 3.784 3.784 3.784 . 0 0 "[ ]" 1 169 1 19 VAL QG 1 21 LYS H 1.800 . 5.500 5.273 5.273 5.273 . 0 0 "[ ]" 1 170 1 19 VAL QG 1 29 CYS QB 1.800 . 3.800 2.376 2.376 2.376 . 0 0 "[ ]" 1 171 1 20 CYS H 1 20 CYS HA 1.800 . 2.700 2.885 2.885 2.885 0.185 1 0 "[ ]" 1 172 1 20 CYS H 1 20 CYS QB 1.800 . 2.700 2.541 2.541 2.541 . 0 0 "[ ]" 1 173 1 20 CYS H 1 21 LYS H 1.800 . 5.000 4.872 4.872 4.872 . 0 0 "[ ]" 1 174 1 20 CYS HA 1 21 LYS H 1.800 . 3.300 2.375 2.375 2.375 . 0 0 "[ ]" 1 175 1 20 CYS QB 1 21 LYS H 1.800 . 5.000 3.453 3.453 3.453 . 0 0 "[ ]" 1 176 1 20 CYS QB 1 22 GLY H 1.800 . 5.000 3.833 3.833 3.833 . 0 0 "[ ]" 1 177 1 21 LYS H 1 21 LYS HA 1.800 . 2.700 3.049 3.049 3.049 0.349 1 0 "[ ]" 1 178 1 21 LYS H 1 21 LYS QG 1.800 . 5.000 3.176 3.176 3.176 . 0 0 "[ ]" 1 179 1 21 LYS H 1 22 GLY H 1.800 . 3.300 2.436 2.436 2.436 . 0 0 "[ ]" 1 180 1 21 LYS HA 1 22 GLY H 1.800 . 3.300 3.701 3.701 3.701 0.401 1 0 "[ ]" 1 181 1 21 LYS QB 1 22 GLY H 1.800 . 3.300 3.205 3.205 3.205 . 0 0 "[ ]" 1 182 1 21 LYS QG 1 22 GLY H 1.800 . 5.000 4.781 4.781 4.781 . 0 0 "[ ]" 1 183 1 22 GLY H 1 22 GLY QA 1.800 . 2.700 2.307 2.307 2.307 . 0 0 "[ ]" 1 184 1 22 GLY H 1 23 ALA H 1.800 . 2.700 2.818 2.818 2.818 0.118 1 0 "[ ]" 1 185 1 22 GLY QA 1 23 ALA H 1.800 . 3.300 2.840 2.840 2.840 . 0 0 "[ ]" 1 186 1 23 ALA H 1 23 ALA HA 1.800 . 2.700 2.296 2.296 2.296 . 0 0 "[ ]" 1 187 1 23 ALA H 1 23 ALA MB 1.800 . 3.800 3.032 3.032 3.032 . 0 0 "[ ]" 1 188 1 23 ALA H 1 24 ALA H 1.800 . 5.000 4.043 4.043 4.043 . 0 0 "[ ]" 1 189 1 23 ALA H 1 25 ASP H 1.800 . 3.300 4.985 4.985 4.985 1.685 1 1 [+] 1 190 1 23 ALA H 1 27 CYS HA 1.800 . 5.000 5.302 5.302 5.302 0.302 1 0 "[ ]" 1 191 1 24 ALA H 1 24 ALA HA 1.800 . 2.700 3.077 3.077 3.077 0.377 1 0 "[ ]" 1 192 1 24 ALA H 1 24 ALA MB 1.800 . 3.800 2.530 2.530 2.530 . 0 0 "[ ]" 1 193 1 25 ASP H 1 25 ASP QB 1.800 . 2.700 2.748 2.748 2.748 0.048 1 0 "[ ]" 1 194 1 25 ASP H 1 26 LYS H 1.800 . 2.700 2.673 2.673 2.673 . 0 0 "[ ]" 1 195 1 25 ASP H 1 26 LYS QG 1.800 . 5.000 4.977 4.977 4.977 . 0 0 "[ ]" 1 196 1 25 ASP HA 1 26 LYS H 1.800 . 3.300 3.763 3.763 3.763 0.463 1 0 "[ ]" 1 197 1 25 ASP QB 1 26 LYS H 1.800 . 2.700 2.401 2.401 2.401 . 0 0 "[ ]" 1 198 1 26 LYS H 1 26 LYS QG 1.800 . 5.000 2.661 2.661 2.661 . 0 0 "[ ]" 1 199 1 26 LYS H 1 27 CYS H 1.800 . 5.000 4.743 4.743 4.743 . 0 0 "[ ]" 1 200 1 26 LYS HA 1 27 CYS H 1.800 . 2.700 2.545 2.545 2.545 . 0 0 "[ ]" 1 201 1 26 LYS QB 1 27 CYS H 1.800 . 5.000 3.309 3.309 3.309 . 0 0 "[ ]" 1 202 1 26 LYS QG 1 27 CYS H 1.800 . 5.000 4.425 4.425 4.425 . 0 0 "[ ]" 1 203 1 26 LYS QG 1 28 THR H 1.800 . 5.000 6.292 6.292 6.292 1.292 1 1 [+] 1 204 1 27 CYS H 1 27 CYS HA 1.800 . 2.700 3.040 3.040 3.040 0.340 1 0 "[ ]" 1 205 1 27 CYS H 1 27 CYS QB 1.800 . 3.300 3.164 3.164 3.164 . 0 0 "[ ]" 1 206 1 27 CYS H 1 28 THR H 1.800 . 5.000 4.805 4.805 4.805 . 0 0 "[ ]" 1 207 1 27 CYS HA 1 27 CYS QB 1.800 . 2.700 2.185 2.185 2.185 . 0 0 "[ ]" 1 208 1 27 CYS HA 1 28 THR H 1.800 . 2.700 2.494 2.494 2.494 . 0 0 "[ ]" 1 209 1 27 CYS HA 1 28 THR HA 1.800 . 5.000 4.868 4.868 4.868 . 0 0 "[ ]" 1 210 1 27 CYS HA 1 28 THR HG1 1.800 . 5.500 3.749 3.749 3.749 . 0 0 "[ ]" 1 211 1 27 CYS HA 1 29 CYS H 1.800 . 3.300 4.405 4.405 4.405 1.105 1 1 [+] 1 212 1 27 CYS QB 1 28 THR H 1.800 . 5.000 2.684 2.684 2.684 . 0 0 "[ ]" 1 213 1 27 CYS QB 1 28 THR HG1 1.800 . 5.500 4.423 4.423 4.423 . 0 0 "[ ]" 1 214 1 27 CYS QB 1 29 CYS H 1.800 . 3.300 2.891 2.891 2.891 . 0 0 "[ ]" 1 215 1 27 CYS QB 1 30 CYS H 1.800 . 5.000 4.023 4.023 4.023 . 0 0 "[ ]" 1 216 1 28 THR H 1 28 THR HG1 1.800 . 3.800 2.417 2.417 2.417 . 0 0 "[ ]" 1 217 1 28 THR H 1 29 CYS H 1.800 . 2.700 2.816 2.816 2.816 0.116 1 0 "[ ]" 1 218 1 28 THR H 1 30 CYS H 1.800 . 5.000 5.038 5.038 5.038 0.038 1 0 "[ ]" 1 219 1 28 THR HA 1 28 THR HG1 1.800 . 3.800 2.564 2.564 2.564 . 0 0 "[ ]" 1 220 1 28 THR HA 1 30 CYS H 1.800 . 5.000 4.753 4.753 4.753 . 0 0 "[ ]" 1 221 1 28 THR HA 1 31 ALA H 1.800 . 5.000 5.195 5.195 5.195 0.195 1 0 "[ ]" 1 222 1 28 THR HA 1 31 ALA MB 1.800 . 5.500 3.971 3.971 3.971 . 0 0 "[ ]" 1 223 1 28 THR HG1 1 29 CYS H 1.800 . 5.500 4.330 4.330 4.330 . 0 0 "[ ]" 1 224 1 29 CYS H 1 29 CYS QB 1.800 . 3.300 3.165 3.165 3.165 . 0 0 "[ ]" 1 225 1 29 CYS H 1 30 CYS H 1.800 . 2.700 2.370 2.370 2.370 . 0 0 "[ ]" 1 226 1 29 CYS H 1 30 CYS HA 1.800 . 5.000 5.223 5.223 5.223 0.223 1 0 "[ ]" 1 227 1 29 CYS HA 1 30 CYS H 1.800 . 3.300 3.706 3.706 3.706 0.406 1 0 "[ ]" 1 228 1 29 CYS HA 1 31 ALA H 1.800 . 5.000 4.340 4.340 4.340 . 0 0 "[ ]" 1 229 1 29 CYS QB 1 30 CYS H 1.800 . 5.000 3.977 3.977 3.977 . 0 0 "[ ]" 1 230 1 30 CYS H 1 30 CYS HA 1.800 . 2.700 3.031 3.031 3.031 0.331 1 0 "[ ]" 1 231 1 30 CYS H 1 30 CYS QB 1.800 . 2.700 2.647 2.647 2.647 . 0 0 "[ ]" 1 232 1 30 CYS H 1 31 ALA H 1.800 . 2.700 3.016 3.016 3.016 0.316 1 0 "[ ]" 1 233 1 30 CYS H 1 31 ALA HA 1.800 . 5.000 5.205 5.205 5.205 0.205 1 0 "[ ]" 1 234 1 30 CYS H 1 31 ALA MB 1.800 . 5.500 4.243 4.243 4.243 . 0 0 "[ ]" 1 235 1 30 CYS HA 1 31 ALA H 1.800 . 2.700 3.155 3.155 3.155 0.455 1 0 "[ ]" 1 236 1 30 CYS QB 1 31 ALA H 1.800 . 5.000 4.156 4.156 4.156 . 0 0 "[ ]" 1 237 1 31 ALA H 1 31 ALA HA 1.800 . 2.700 3.046 3.046 3.046 0.346 1 0 "[ ]" 1 238 1 31 ALA H 1 31 ALA MB 1.800 . 3.800 2.477 2.477 2.477 . 0 0 "[ ]" 1 stop_ save_
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