NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
470643 | 1aoo | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aoo 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 15 _Distance_constraint_stats_list.Viol_count 6 _Distance_constraint_stats_list.Viol_total 0.033 _Distance_constraint_stats_list.Viol_max 0.015 _Distance_constraint_stats_list.Viol_rms 0.0041 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0022 _Distance_constraint_stats_list.Viol_average_violations_only 0.0056 _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 7 CYS 0.006 0.006 1 0 "[ ]" 1 9 CYS 0.000 0.000 . 0 "[ ]" 1 11 CYS 0.008 0.005 1 0 "[ ]" 1 14 CYS 0.005 0.005 1 0 "[ ]" 1 20 CYS 0.006 0.006 1 0 "[ ]" 1 24 CYS 0.015 0.015 1 0 "[ ]" 1 26 CYS 0.019 0.015 1 0 "[ ]" 1 30 CYS 0.004 0.004 1 0 "[ ]" 1 36 CYS 0.002 0.002 1 0 "[ ]" 1 38 CYS 0.002 0.002 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 7 CYS SG 1 20 CYS SG 5.000 5.000 5.000 4.994 4.994 4.994 0.006 1 0 "[ ]" 1 2 1 7 CYS SG 1 9 CYS SG 4.330 3.880 4.780 4.117 4.117 4.117 . 0 0 "[ ]" 1 3 1 9 CYS SG 1 24 CYS SG 4.330 3.880 4.780 4.725 4.725 4.725 . 0 0 "[ ]" 1 4 1 7 CYS SG 1 24 CYS SG 4.330 3.880 4.780 4.175 4.175 4.175 . 0 0 "[ ]" 1 5 1 24 CYS SG 1 38 CYS SG 4.330 3.880 4.780 4.519 4.519 4.519 . 0 0 "[ ]" 1 6 1 14 CYS SG 1 38 CYS SG 4.330 3.880 4.780 4.501 4.501 4.501 . 0 0 "[ ]" 1 7 1 14 CYS SG 1 36 CYS SG 4.330 3.880 4.780 4.485 4.485 4.485 . 0 0 "[ ]" 1 8 1 11 CYS SG 1 14 CYS SG 4.330 3.880 4.780 4.785 4.785 4.785 0.005 1 0 "[ ]" 1 9 1 11 CYS SG 1 30 CYS SG 5.000 5.000 5.000 4.996 4.996 4.996 0.004 1 0 "[ ]" 1 10 1 11 CYS SG 1 36 CYS SG 4.330 3.880 4.780 3.881 3.881 3.881 . 0 0 "[ ]" 1 11 1 26 CYS SG 1 30 CYS SG 4.330 3.880 4.780 3.967 3.967 3.967 . 0 0 "[ ]" 1 12 1 30 CYS SG 1 36 CYS SG 4.330 3.880 4.780 3.980 3.980 3.980 . 0 0 "[ ]" 1 13 1 26 CYS SG 1 38 CYS SG 4.330 3.880 4.780 4.782 4.782 4.782 0.002 1 0 "[ ]" 1 14 1 26 CYS SG 1 36 CYS SG 4.330 3.880 4.780 4.782 4.782 4.782 0.002 1 0 "[ ]" 1 15 1 24 CYS SG 1 26 CYS SG 4.330 3.880 4.780 3.865 3.865 3.865 0.015 1 0 "[ ]" 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 204 _Distance_constraint_stats_list.Viol_count 51 _Distance_constraint_stats_list.Viol_total 5.788 _Distance_constraint_stats_list.Viol_max 0.328 _Distance_constraint_stats_list.Viol_rms 0.0613 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0284 _Distance_constraint_stats_list.Viol_average_violations_only 0.1135 _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 GLN 0.000 0.000 . 0 "[ ]" 1 2 ASN 0.000 0.000 . 0 "[ ]" 1 3 GLU 0.346 0.169 1 0 "[ ]" 1 4 GLY 0.169 0.169 1 0 "[ ]" 1 5 HIS 0.728 0.172 1 0 "[ ]" 1 6 GLU 0.000 0.000 . 0 "[ ]" 1 7 CYS 0.065 0.050 1 0 "[ ]" 1 8 GLN 0.342 0.172 1 0 "[ ]" 1 9 CYS 0.344 0.186 1 0 "[ ]" 1 10 GLN 0.000 0.000 . 0 "[ ]" 1 11 CYS 0.275 0.233 1 0 "[ ]" 1 12 GLY 0.043 0.043 1 0 "[ ]" 1 13 SER 0.000 0.000 . 0 "[ ]" 1 14 CYS 0.505 0.251 1 0 "[ ]" 1 15 LYS 0.069 0.069 1 0 "[ ]" 1 16 ASN 0.000 0.000 . 0 "[ ]" 1 17 ASN 0.056 0.056 1 0 "[ ]" 1 18 GLU 0.026 0.026 1 0 "[ ]" 1 19 GLN 0.233 0.151 1 0 "[ ]" 1 20 CYS 0.395 0.151 1 0 "[ ]" 1 21 GLN 0.050 0.050 1 0 "[ ]" 1 22 LYS 0.108 0.059 1 0 "[ ]" 1 23 SER 0.225 0.118 1 0 "[ ]" 1 24 CYS 0.668 0.328 1 0 "[ ]" 1 25 SER 0.113 0.113 1 0 "[ ]" 1 26 CYS 0.562 0.194 1 0 "[ ]" 1 27 PRO 0.138 0.103 1 0 "[ ]" 1 28 THR 0.352 0.166 1 0 "[ ]" 1 29 GLY 0.369 0.266 1 0 "[ ]" 1 30 CYS 0.680 0.266 1 0 "[ ]" 1 31 ASN 0.024 0.024 1 0 "[ ]" 1 32 SER 0.027 0.027 1 0 "[ ]" 1 33 ASP 0.000 0.000 . 0 "[ ]" 1 34 ASP 0.404 0.143 1 0 "[ ]" 1 35 LYS 0.329 0.186 1 0 "[ ]" 1 36 CYS 0.925 0.189 1 0 "[ ]" 1 37 PRO 0.136 0.136 1 0 "[ ]" 1 38 CYS 0.929 0.189 1 0 "[ ]" 1 39 GLY 0.210 0.184 1 0 "[ ]" 1 40 ASN 0.187 0.161 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 GLN HA 1 2 ASN H 1.800 . 3.600 2.557 2.557 2.557 . 0 0 "[ ]" 2 2 1 1 GLN H1 1 2 ASN H 1.800 . 4.600 2.954 2.954 2.954 . 0 0 "[ ]" 2 3 1 2 ASN HA 1 3 GLU H 1.800 . 3.200 2.398 2.398 2.398 . 0 0 "[ ]" 2 4 1 2 ASN QB 1 3 GLU H 1.800 . 4.200 3.852 3.852 3.852 . 0 0 "[ ]" 2 5 1 3 GLU HA 1 4 GLY H 1.800 . 2.700 2.869 2.869 2.869 0.169 1 0 "[ ]" 2 6 1 3 GLU HA 1 5 HIS HE1 1.800 . 3.600 3.637 3.637 3.637 0.037 1 0 "[ ]" 2 7 1 3 GLU H 1 4 GLY H 1.800 . 3.600 2.476 2.476 2.476 . 0 0 "[ ]" 2 8 1 3 GLU HA 1 5 HIS HD2 1.800 . 3.600 3.740 3.740 3.740 0.140 1 0 "[ ]" 2 9 1 3 GLU H 1 3 GLU QB 1.800 . 3.700 2.859 2.859 2.859 . 0 0 "[ ]" 2 10 1 3 GLU H 1 3 GLU QG 1.800 . 4.200 1.956 1.956 1.956 . 0 0 "[ ]" 2 11 1 3 GLU QG 1 4 GLY H 1.800 . 4.200 3.487 3.487 3.487 . 0 0 "[ ]" 2 12 1 4 GLY QA 1 5 HIS H 1.800 . 3.700 2.543 2.543 2.543 . 0 0 "[ ]" 2 13 1 5 HIS HA 1 6 GLU H 1.800 . 4.500 2.635 2.635 2.635 . 0 0 "[ ]" 2 14 1 5 HIS H 1 6 GLU H 1.800 . 4.500 4.403 4.403 4.403 . 0 0 "[ ]" 2 15 1 5 HIS QB 1 6 GLU H 1.800 . 3.700 2.150 2.150 2.150 . 0 0 "[ ]" 2 16 1 5 HIS HD2 1 28 THR MG 1.800 . 6.000 2.378 2.378 2.378 . 0 0 "[ ]" 2 17 1 5 HIS HE1 1 28 THR MG 1.800 . 6.000 4.993 4.993 4.993 . 0 0 "[ ]" 2 18 1 5 HIS HE1 1 26 CYS HB2 1.800 . 3.600 3.761 3.761 3.761 0.161 1 0 "[ ]" 2 19 1 5 HIS HE1 1 8 GLN H 1.800 . 4.500 4.366 4.366 4.366 . 0 0 "[ ]" 2 20 1 5 HIS HD2 1 8 GLN H 1.800 . 4.500 4.672 4.672 4.672 0.172 1 0 "[ ]" 2 21 1 5 HIS HD2 1 25 SER HA 1.800 . 4.500 4.613 4.613 4.613 0.113 1 0 "[ ]" 2 22 1 5 HIS HE1 1 24 CYS HB3 1.800 . 3.600 3.655 3.655 3.655 0.055 1 0 "[ ]" 2 23 1 5 HIS HE1 1 26 CYS H 1.800 . 4.500 3.891 3.891 3.891 . 0 0 "[ ]" 2 24 1 5 HIS H 1 23 SER HA 1.800 . 4.500 4.549 4.549 4.549 0.049 1 0 "[ ]" 2 25 1 5 HIS QB 1 5 HIS HD2 1.800 . 3.700 2.790 2.790 2.790 . 0 0 "[ ]" 2 26 1 6 GLU HA 1 7 CYS H 1.800 . 3.600 2.258 2.258 2.258 . 0 0 "[ ]" 2 27 1 6 GLU H 1 7 CYS H 1.800 . 4.500 4.496 4.496 4.496 . 0 0 "[ ]" 2 28 1 6 GLU QB 1 7 CYS H 1.800 . 3.700 3.277 3.277 3.277 . 0 0 "[ ]" 2 29 1 6 GLU H 1 6 GLU QG 1.800 . 4.200 3.270 3.270 3.270 . 0 0 "[ ]" 2 30 1 6 GLU QB 1 8 GLN QE 1.800 . 5.600 2.750 2.750 2.750 . 0 0 "[ ]" 2 31 1 6 GLU QG 1 7 CYS H 1.800 . 4.600 4.072 4.072 4.072 . 0 0 "[ ]" 2 32 1 7 CYS H 1 21 GLN HA 1.800 . 4.500 3.979 3.979 3.979 . 0 0 "[ ]" 2 33 1 7 CYS HA 1 8 GLN H 1.800 . 2.700 2.210 2.210 2.210 . 0 0 "[ ]" 2 34 1 7 CYS H 1 8 GLN H 1.800 . 4.500 4.473 4.473 4.473 . 0 0 "[ ]" 2 35 1 7 CYS HB3 1 8 GLN H 1.800 . 4.500 4.337 4.337 4.337 . 0 0 "[ ]" 2 36 1 7 CYS HB2 1 8 GLN H 1.800 . 4.500 4.512 4.512 4.512 0.012 1 0 "[ ]" 2 37 1 7 CYS HB3 1 21 GLN HA 1.800 . 2.700 2.750 2.750 2.750 0.050 1 0 "[ ]" 2 38 1 7 CYS H 1 7 CYS HB3 1.800 . 2.700 2.703 2.703 2.703 0.003 1 0 "[ ]" 2 39 1 7 CYS H 1 7 CYS HB2 1.800 . 2.700 2.280 2.280 2.280 . 0 0 "[ ]" 2 40 1 8 GLN HA 1 9 CYS H 1.800 . 4.500 3.033 3.033 3.033 . 0 0 "[ ]" 2 41 1 8 GLN H 1 9 CYS H 1.800 . 2.700 2.803 2.803 2.803 0.103 1 0 "[ ]" 2 42 1 8 GLN QB 1 9 CYS H 1.800 . 4.200 3.747 3.747 3.747 . 0 0 "[ ]" 2 43 1 8 GLN H 1 8 GLN QG 1.800 . 4.200 3.136 3.136 3.136 . 0 0 "[ ]" 2 44 1 8 GLN QE 1 28 THR MG 1.800 . 5.600 3.534 3.534 3.534 . 0 0 "[ ]" 2 45 1 8 GLN H 1 9 CYS HB2 1.800 . 4.500 4.555 4.555 4.555 0.055 1 0 "[ ]" 2 46 1 9 CYS HA 1 10 GLN H 1.800 . 3.200 2.234 2.234 2.234 . 0 0 "[ ]" 2 47 1 9 CYS H 1 14 CYS HB2 1.800 . 3.600 3.786 3.786 3.786 0.186 1 0 "[ ]" 2 48 1 9 CYS H 1 14 CYS HB3 1.800 . 4.500 3.540 3.540 3.540 . 0 0 "[ ]" 2 49 1 9 CYS HB2 1 14 CYS HB3 1.800 . 3.600 2.030 2.030 2.030 . 0 0 "[ ]" 2 50 1 9 CYS HB2 1 14 CYS HB2 1.800 . 3.200 1.910 1.910 1.910 . 0 0 "[ ]" 2 51 1 9 CYS H 1 9 CYS HB2 1.800 . 2.700 2.047 2.047 2.047 . 0 0 "[ ]" 2 52 1 9 CYS H 1 9 CYS HB3 1.800 . 3.600 3.427 3.427 3.427 . 0 0 "[ ]" 2 53 1 10 GLN HA 1 11 CYS H 1.800 . 3.200 3.126 3.126 3.126 . 0 0 "[ ]" 2 54 1 10 GLN H 1 10 GLN QG 1.800 . 4.200 3.107 3.107 3.107 . 0 0 "[ ]" 2 55 1 10 GLN HA 1 10 GLN QE 1.800 . 5.500 4.443 4.443 4.443 . 0 0 "[ ]" 2 56 1 11 CYS H 1 11 CYS HB3 1.800 . 3.200 3.433 3.433 3.433 0.233 1 0 "[ ]" 2 57 1 11 CYS H 1 11 CYS HB2 1.800 . 2.700 2.507 2.507 2.507 . 0 0 "[ ]" 2 58 1 11 CYS HA 1 12 GLY H 1.800 . 2.700 2.743 2.743 2.743 0.043 1 0 "[ ]" 2 59 1 11 CYS HA 1 13 SER H 1.800 . 4.500 4.309 4.309 4.309 . 0 0 "[ ]" 2 60 1 11 CYS H 1 12 GLY H 1.800 . 4.500 4.331 4.331 4.331 . 0 0 "[ ]" 2 61 1 11 CYS HB2 1 12 GLY H 1.800 . 3.200 2.685 2.685 2.685 . 0 0 "[ ]" 2 62 1 11 CYS HB2 1 13 SER H 1.800 . 4.500 2.638 2.638 2.638 . 0 0 "[ ]" 2 63 1 11 CYS HB2 1 14 CYS H 1.800 . 4.500 2.460 2.460 2.460 . 0 0 "[ ]" 2 64 1 12 GLY QA 1 13 SER H 1.800 . 4.200 2.884 2.884 2.884 . 0 0 "[ ]" 2 65 1 12 GLY QA 1 14 CYS H 1.800 . 4.600 4.119 4.119 4.119 . 0 0 "[ ]" 2 66 1 12 GLY H 1 13 SER H 1.800 . 3.200 1.904 1.904 1.904 . 0 0 "[ ]" 2 67 1 12 GLY H 1 14 CYS H 1.800 . 4.500 3.814 3.814 3.814 . 0 0 "[ ]" 2 68 1 12 GLY H 1 15 LYS QD 1.800 . 5.500 4.204 4.204 4.204 . 0 0 "[ ]" 2 69 1 12 GLY H 1 15 LYS QG 1.800 . 5.500 4.307 4.307 4.307 . 0 0 "[ ]" 2 70 1 12 GLY H 1 15 LYS QB 1.800 . 5.500 4.643 4.643 4.643 . 0 0 "[ ]" 2 71 1 13 SER HA 1 14 CYS H 1.800 . 3.600 3.581 3.581 3.581 . 0 0 "[ ]" 2 72 1 13 SER H 1 14 CYS H 1.800 . 3.200 2.485 2.485 2.485 . 0 0 "[ ]" 2 73 1 13 SER H 1 15 LYS H 1.800 . 4.500 4.211 4.211 4.211 . 0 0 "[ ]" 2 74 1 13 SER QB 1 14 CYS H 1.800 . 5.500 2.695 2.695 2.695 . 0 0 "[ ]" 2 75 1 14 CYS HA 1 16 ASN H 1.800 . 4.500 3.793 3.793 3.793 . 0 0 "[ ]" 2 76 1 14 CYS H 1 15 LYS H 1.800 . 2.700 2.502 2.502 2.502 . 0 0 "[ ]" 2 77 1 14 CYS HB3 1 15 LYS H 1.800 . 3.200 3.269 3.269 3.269 0.069 1 0 "[ ]" 2 78 1 14 CYS HB2 1 15 LYS H 1.800 . 2.700 2.053 2.053 2.053 . 0 0 "[ ]" 2 79 1 14 CYS H 1 14 CYS HB3 1.800 . 3.200 3.451 3.451 3.451 0.251 1 0 "[ ]" 2 80 1 14 CYS H 1 14 CYS HB2 1.800 . 2.700 2.385 2.385 2.385 . 0 0 "[ ]" 2 81 1 15 LYS HA 1 16 ASN H 1.800 . 4.500 3.522 3.522 3.522 . 0 0 "[ ]" 2 82 1 15 LYS H 1 16 ASN H 1.800 . 4.500 2.927 2.927 2.927 . 0 0 "[ ]" 2 83 1 15 LYS H 1 15 LYS QB 1.800 . 3.700 1.995 1.995 1.995 . 0 0 "[ ]" 2 84 1 15 LYS H 1 15 LYS QG 1.800 . 3.700 3.001 3.001 3.001 . 0 0 "[ ]" 2 85 1 15 LYS QE 1 16 ASN QD 1.800 . 5.200 2.721 2.721 2.721 . 0 0 "[ ]" 2 86 1 15 LYS QG 1 16 ASN QD 1.800 . 6.500 2.750 2.750 2.750 . 0 0 "[ ]" 2 87 1 17 ASN HA 1 18 GLU H 1.800 . 2.700 2.245 2.245 2.245 . 0 0 "[ ]" 2 88 1 17 ASN HA 1 19 GLN H 1.800 . 3.200 3.256 3.256 3.256 0.056 1 0 "[ ]" 2 89 1 17 ASN H 1 18 GLU H 1.800 . 4.500 4.337 4.337 4.337 . 0 0 "[ ]" 2 90 1 17 ASN QB 1 18 GLU H 1.800 . 5.500 3.936 3.936 3.936 . 0 0 "[ ]" 2 91 1 18 GLU HA 1 19 GLN H 1.800 . 3.200 3.226 3.226 3.226 0.026 1 0 "[ ]" 2 92 1 18 GLU HA 1 20 CYS H 1.800 . 4.500 3.357 3.357 3.357 . 0 0 "[ ]" 2 93 1 18 GLU HA 1 21 GLN H 1.800 . 3.200 2.764 2.764 2.764 . 0 0 "[ ]" 2 94 1 18 GLU H 1 19 GLN H 1.800 . 3.200 2.645 2.645 2.645 . 0 0 "[ ]" 2 95 1 18 GLU H 1 18 GLU QB 1.800 . 3.700 2.458 2.458 2.458 . 0 0 "[ ]" 2 96 1 18 GLU H 1 18 GLU QG 1.800 . 3.700 1.911 1.911 1.911 . 0 0 "[ ]" 2 97 1 18 GLU HA 1 21 GLN QG 1.800 . 3.700 2.094 2.094 2.094 . 0 0 "[ ]" 2 98 1 19 GLN HA 1 20 CYS H 1.800 . 3.200 3.351 3.351 3.351 0.151 1 0 "[ ]" 2 99 1 19 GLN H 1 20 CYS H 1.800 . 2.700 2.469 2.469 2.469 . 0 0 "[ ]" 2 100 1 19 GLN H 1 21 GLN H 1.800 . 4.500 3.747 3.747 3.747 . 0 0 "[ ]" 2 101 1 19 GLN QB 1 20 CYS H 1.800 . 3.700 3.083 3.083 3.083 . 0 0 "[ ]" 2 102 1 19 GLN H 1 19 GLN QB 1.800 . 3.700 1.999 1.999 1.999 . 0 0 "[ ]" 2 103 1 19 GLN H 1 19 GLN QG 1.800 . 4.200 3.594 3.594 3.594 . 0 0 "[ ]" 2 104 1 20 CYS HA 1 21 GLN H 1.800 . 4.500 3.264 3.264 3.264 . 0 0 "[ ]" 2 105 1 20 CYS HA 1 23 SER H 1.800 . 4.500 4.149 4.149 4.149 . 0 0 "[ ]" 2 106 1 20 CYS H 1 21 GLN H 1.800 . 3.200 1.942 1.942 1.942 . 0 0 "[ ]" 2 107 1 20 CYS H 1 22 LYS H 1.800 . 4.500 4.550 4.550 4.550 0.050 1 0 "[ ]" 2 108 1 20 CYS H 1 20 CYS HB3 1.800 . 2.700 2.785 2.785 2.785 0.085 1 0 "[ ]" 2 109 1 20 CYS H 1 20 CYS HB2 1.800 . 3.600 3.709 3.709 3.709 0.109 1 0 "[ ]" 2 110 1 21 GLN HA 1 22 LYS H 1.800 . 3.600 3.050 3.050 3.050 . 0 0 "[ ]" 2 111 1 21 GLN H 1 22 LYS H 1.800 . 3.200 3.117 3.117 3.117 . 0 0 "[ ]" 2 112 1 21 GLN QB 1 22 LYS H 1.800 . 4.200 3.765 3.765 3.765 . 0 0 "[ ]" 2 113 1 21 GLN HA 1 21 GLN QE 1.800 . 5.500 4.495 4.495 4.495 . 0 0 "[ ]" 2 114 1 21 GLN H 1 22 LYS QD 1.800 . 5.500 3.930 3.930 3.930 . 0 0 "[ ]" 2 115 1 21 GLN H 1 21 GLN QB 1.800 . 3.700 2.084 2.084 2.084 . 0 0 "[ ]" 2 116 1 21 GLN H 1 21 GLN QG 1.800 . 3.700 2.730 2.730 2.730 . 0 0 "[ ]" 2 117 1 22 LYS HA 1 23 SER H 1.800 . 3.200 3.259 3.259 3.259 0.059 1 0 "[ ]" 2 118 1 22 LYS H 1 23 SER H 1.800 . 2.700 1.938 1.938 1.938 . 0 0 "[ ]" 2 119 1 22 LYS QB 1 23 SER H 1.800 . 4.200 3.911 3.911 3.911 . 0 0 "[ ]" 2 120 1 22 LYS H 1 22 LYS QG 1.800 . 3.700 2.162 2.162 2.162 . 0 0 "[ ]" 2 121 1 23 SER HA 1 24 CYS H 1.800 . 2.700 2.818 2.818 2.818 0.118 1 0 "[ ]" 2 122 1 23 SER H 1 24 CYS H 1.800 . 3.600 2.385 2.385 2.385 . 0 0 "[ ]" 2 123 1 23 SER QB 1 24 CYS H 1.800 . 4.600 3.831 3.831 3.831 . 0 0 "[ ]" 2 124 1 23 SER QB 1 40 ASN QD 1.800 . 5.600 3.398 3.398 3.398 . 0 0 "[ ]" 2 125 1 23 SER H 1 23 SER QB 1.800 . 3.700 2.729 2.729 2.729 . 0 0 "[ ]" 2 126 1 24 CYS HA 1 25 SER H 1.800 . 2.700 2.244 2.244 2.244 . 0 0 "[ ]" 2 127 1 24 CYS HA 1 26 CYS H 1.800 . 3.600 3.767 3.767 3.767 0.167 1 0 "[ ]" 2 128 1 24 CYS H 1 24 CYS HB3 1.800 . 3.200 2.441 2.441 2.441 . 0 0 "[ ]" 2 129 1 24 CYS H 1 24 CYS HB2 1.800 . 3.200 3.528 3.528 3.528 0.328 1 0 "[ ]" 2 130 1 24 CYS HB3 1 25 SER H 1.800 . 4.500 4.486 4.486 4.486 . 0 0 "[ ]" 2 131 1 25 SER HA 1 26 CYS H 1.800 . 3.600 3.197 3.197 3.197 . 0 0 "[ ]" 2 132 1 25 SER H 1 26 CYS H 1.800 . 3.200 2.957 2.957 2.957 . 0 0 "[ ]" 2 133 1 25 SER QB 1 26 CYS H 1.800 . 5.500 3.984 3.984 3.984 . 0 0 "[ ]" 2 134 1 26 CYS H 1 26 CYS HB3 1.800 . 3.200 3.394 3.394 3.394 0.194 1 0 "[ ]" 2 135 1 26 CYS H 1 26 CYS HB2 1.800 . 2.700 2.064 2.064 2.064 . 0 0 "[ ]" 2 136 1 26 CYS H 1 27 PRO QD 1.800 . 4.600 4.145 4.145 4.145 . 0 0 "[ ]" 2 137 1 26 CYS HB3 1 30 CYS H 1.800 . 3.600 3.640 3.640 3.640 0.040 1 0 "[ ]" 2 138 1 27 PRO HA 1 28 THR H 1.800 . 2.700 2.216 2.216 2.216 . 0 0 "[ ]" 2 139 1 27 PRO HA 1 29 GLY H 1.800 . 4.500 4.603 4.603 4.603 0.103 1 0 "[ ]" 2 140 1 27 PRO HA 1 28 THR HA 1.800 . 4.500 4.535 4.535 4.535 0.035 1 0 "[ ]" 2 141 1 27 PRO HA 1 28 THR MG 1.800 . 5.500 3.910 3.910 3.910 . 0 0 "[ ]" 2 142 1 27 PRO QB 1 28 THR H 1.800 . 4.200 3.763 3.763 3.763 . 0 0 "[ ]" 2 143 1 27 PRO QG 1 28 THR H 1.800 . 5.500 4.719 4.719 4.719 . 0 0 "[ ]" 2 144 1 27 PRO QD 1 30 CYS H 1.800 . 5.500 4.075 4.075 4.075 . 0 0 "[ ]" 2 145 1 27 PRO QD 1 30 CYS QB 1.800 . 6.500 3.507 3.507 3.507 . 0 0 "[ ]" 2 146 1 27 PRO QG 1 30 CYS H 1.800 . 5.500 3.918 3.918 3.918 . 0 0 "[ ]" 2 147 1 27 PRO QB 1 30 CYS H 1.800 . 5.500 4.810 4.810 4.810 . 0 0 "[ ]" 2 148 1 28 THR HA 1 29 GLY H 1.800 . 2.700 2.185 2.185 2.185 . 0 0 "[ ]" 2 149 1 28 THR HA 1 30 CYS H 1.800 . 3.200 3.351 3.351 3.351 0.151 1 0 "[ ]" 2 150 1 28 THR H 1 29 GLY H 1.800 . 4.500 3.572 3.572 3.572 . 0 0 "[ ]" 2 151 1 28 THR H 1 30 CYS H 1.800 . 4.500 4.666 4.666 4.666 0.166 1 0 "[ ]" 2 152 1 28 THR MG 1 30 CYS H 1.800 . 6.000 4.908 4.908 4.908 . 0 0 "[ ]" 2 153 1 28 THR MG 1 29 GLY H 1.800 . 5.100 3.953 3.953 3.953 . 0 0 "[ ]" 2 154 1 28 THR H 1 28 THR HB 1.800 . 3.600 3.596 3.596 3.596 . 0 0 "[ ]" 2 155 1 28 THR H 1 28 THR MG 1.800 . 5.100 2.171 2.171 2.171 . 0 0 "[ ]" 2 156 1 29 GLY QA 1 30 CYS H 1.800 . 4.200 2.975 2.975 2.975 . 0 0 "[ ]" 2 157 1 29 GLY QA 1 31 ASN QD 1.800 . 5.600 3.836 3.836 3.836 . 0 0 "[ ]" 2 158 1 29 GLY H 1 30 CYS H 1.800 . 3.200 1.534 1.534 1.534 0.266 1 0 "[ ]" 2 159 1 30 CYS HA 1 31 ASN H 1.800 . 2.700 2.192 2.192 2.192 . 0 0 "[ ]" 2 160 1 30 CYS HA 1 32 SER H 1.800 . 4.500 3.452 3.452 3.452 . 0 0 "[ ]" 2 161 1 30 CYS H 1 31 ASN H 1.800 . 4.500 4.464 4.464 4.464 . 0 0 "[ ]" 2 162 1 30 CYS H 1 30 CYS HB3 1.800 . 2.700 2.732 2.732 2.732 0.032 1 0 "[ ]" 2 163 1 30 CYS H 1 30 CYS HB2 1.800 . 2.700 2.147 2.147 2.147 . 0 0 "[ ]" 2 164 1 30 CYS HB2 1 31 ASN H 1.800 . 4.500 4.524 4.524 4.524 0.024 1 0 "[ ]" 2 165 1 31 ASN H 1 32 SER H 1.800 . 2.700 1.988 1.988 1.988 . 0 0 "[ ]" 2 166 1 31 ASN QB 1 32 SER H 1.800 . 4.600 3.564 3.564 3.564 . 0 0 "[ ]" 2 167 1 31 ASN H 1 31 ASN QB 1.800 . 3.700 2.511 2.511 2.511 . 0 0 "[ ]" 2 168 1 31 ASN H 1 32 SER QB 1.800 . 5.500 3.337 3.337 3.337 . 0 0 "[ ]" 2 169 1 31 ASN H 1 31 ASN QD 1.800 . 5.500 4.054 4.054 4.054 . 0 0 "[ ]" 2 170 1 32 SER HA 1 33 ASP H 1.800 . 3.200 2.597 2.597 2.597 . 0 0 "[ ]" 2 171 1 32 SER HA 1 34 ASP H 1.800 . 4.500 4.527 4.527 4.527 0.027 1 0 "[ ]" 2 172 1 32 SER H 1 33 ASP H 1.800 . 4.500 4.476 4.476 4.476 . 0 0 "[ ]" 2 173 1 32 SER QB 1 33 ASP H 1.800 . 4.600 2.258 2.258 2.258 . 0 0 "[ ]" 2 174 1 32 SER QB 1 34 ASP H 1.800 . 5.500 2.831 2.831 2.831 . 0 0 "[ ]" 2 175 1 32 SER H 1 32 SER QB 1.800 . 3.700 2.258 2.258 2.258 . 0 0 "[ ]" 2 176 1 33 ASP HA 1 34 ASP H 1.800 . 3.600 3.544 3.544 3.544 . 0 0 "[ ]" 2 177 1 33 ASP H 1 34 ASP H 1.800 . 3.200 2.117 2.117 2.117 . 0 0 "[ ]" 2 178 1 33 ASP QB 1 34 ASP H 1.800 . 4.200 2.722 2.722 2.722 . 0 0 "[ ]" 2 179 1 33 ASP H 1 33 ASP QB 1.800 . 3.700 2.134 2.134 2.134 . 0 0 "[ ]" 2 180 1 34 ASP HA 1 35 LYS H 1.800 . 2.700 2.843 2.843 2.843 0.143 1 0 "[ ]" 2 181 1 34 ASP H 1 36 CYS H 1.800 . 4.500 4.617 4.617 4.617 0.117 1 0 "[ ]" 2 182 1 34 ASP HA 1 36 CYS H 1.800 . 3.200 3.317 3.317 3.317 0.117 1 0 "[ ]" 2 183 1 34 ASP H 1 34 ASP QB 1.800 . 3.700 2.111 2.111 2.111 . 0 0 "[ ]" 2 184 1 35 LYS HA 1 36 CYS H 1.800 . 2.700 2.886 2.886 2.886 0.186 1 0 "[ ]" 2 185 1 35 LYS H 1 36 CYS H 1.800 . 3.200 2.049 2.049 2.049 . 0 0 "[ ]" 2 186 1 36 CYS HA 1 38 CYS H 1.800 . 3.600 3.046 3.046 3.046 . 0 0 "[ ]" 2 187 1 36 CYS H 1 37 PRO QG 1.800 . 4.600 4.108 4.108 4.108 . 0 0 "[ ]" 2 188 1 36 CYS H 1 36 CYS HB3 1.800 . 2.700 2.838 2.838 2.838 0.138 1 0 "[ ]" 2 189 1 36 CYS H 1 36 CYS HB2 1.800 . 2.700 2.745 2.745 2.745 0.045 1 0 "[ ]" 2 190 1 36 CYS HB3 1 38 CYS H 1.800 . 3.600 3.732 3.732 3.732 0.132 1 0 "[ ]" 2 191 1 36 CYS HB2 1 38 CYS H 1.800 . 4.500 4.689 4.689 4.689 0.189 1 0 "[ ]" 2 192 1 37 PRO HA 1 38 CYS H 1.800 . 2.700 2.836 2.836 2.836 0.136 1 0 "[ ]" 2 193 1 37 PRO QB 1 38 CYS H 1.800 . 4.600 3.977 3.977 3.977 . 0 0 "[ ]" 2 194 1 37 PRO QG 1 38 CYS H 1.800 . 5.500 4.269 4.269 4.269 . 0 0 "[ ]" 2 195 1 37 PRO QD 1 38 CYS H 1.800 . 4.200 3.172 3.172 3.172 . 0 0 "[ ]" 2 196 1 38 CYS HA 1 39 GLY H 1.800 . 2.700 2.043 2.043 2.043 . 0 0 "[ ]" 2 197 1 38 CYS HA 1 40 ASN H 1.800 . 3.200 3.361 3.361 3.361 0.161 1 0 "[ ]" 2 198 1 38 CYS H 1 39 GLY H 1.800 . 4.500 4.489 4.489 4.489 . 0 0 "[ ]" 2 199 1 38 CYS HB2 1 39 GLY H 1.800 . 3.600 3.784 3.784 3.784 0.184 1 0 "[ ]" 2 200 1 38 CYS H 1 38 CYS HB3 1.800 . 2.700 2.020 2.020 2.020 . 0 0 "[ ]" 2 201 1 38 CYS H 1 38 CYS HB2 1.800 . 2.700 2.827 2.827 2.827 0.127 1 0 "[ ]" 2 202 1 39 GLY QA 1 40 ASN H 1.800 . 4.200 2.932 2.932 2.932 . 0 0 "[ ]" 2 203 1 39 GLY H 1 40 ASN H 1.800 . 3.600 1.774 1.774 1.774 0.026 1 0 "[ ]" 2 204 1 39 GLY H 1 40 ASN QD 1.800 . 4.600 3.667 3.667 3.667 . 0 0 "[ ]" 2 stop_ save_
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