NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
368261 | 1aqs | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aqs 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 40 _Distance_constraint_stats_list.Viol_total 1.386 _Distance_constraint_stats_list.Viol_max 0.012 _Distance_constraint_stats_list.Viol_rms 0.0024 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0009 _Distance_constraint_stats_list.Viol_average_violations_only 0.0035 _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 0.106 0.012 2 0 "[ . 1]" 1 9 CYS 0.002 0.001 5 0 "[ . 1]" 1 11 CYS 0.014 0.006 3 0 "[ . 1]" 1 14 CYS 0.003 0.002 2 0 "[ . 1]" 1 20 CYS 0.024 0.007 5 0 "[ . 1]" 1 24 CYS 0.095 0.012 2 0 "[ . 1]" 1 26 CYS 0.001 0.001 3 0 "[ . 1]" 1 30 CYS 0.014 0.006 3 0 "[ . 1]" 1 36 CYS 0.001 0.001 3 0 "[ . 1]" 1 38 CYS 0.017 0.005 5 0 "[ . 1]" 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 4.500 4.500 4.500 4.498 4.493 4.501 0.007 5 0 "[ . 1]" 1 2 1 7 CYS SG 1 9 CYS SG 3.900 3.400 4.400 3.470 3.399 3.576 0.001 5 0 "[ . 1]" 1 3 1 9 CYS SG 1 24 CYS SG 3.900 3.400 4.400 4.323 4.268 4.381 . 0 0 "[ . 1]" 1 4 1 7 CYS SG 1 24 CYS SG 3.900 3.400 4.400 4.392 4.236 4.412 0.012 2 0 "[ . 1]" 1 5 1 24 CYS SG 1 38 CYS SG 3.900 3.400 4.400 4.378 4.323 4.405 0.005 5 0 "[ . 1]" 1 6 1 14 CYS SG 1 38 CYS SG 3.900 3.400 4.400 3.812 3.398 4.202 0.002 2 0 "[ . 1]" 1 7 1 14 CYS SG 1 36 CYS SG 3.900 3.400 4.400 3.785 3.533 4.028 . 0 0 "[ . 1]" 1 8 1 11 CYS SG 1 14 CYS SG 3.900 3.400 4.400 4.203 4.125 4.258 . 0 0 "[ . 1]" 1 9 1 11 CYS SG 1 30 CYS SG 4.500 4.500 4.500 4.499 4.494 4.502 0.006 3 0 "[ . 1]" 1 10 1 11 CYS SG 1 36 CYS SG 3.900 3.400 4.400 4.061 3.723 4.215 . 0 0 "[ . 1]" 1 11 1 26 CYS SG 1 30 CYS SG 3.900 3.400 4.400 3.725 3.405 3.983 . 0 0 "[ . 1]" 1 12 1 30 CYS SG 1 36 CYS SG 3.900 3.400 4.400 3.709 3.537 3.909 . 0 0 "[ . 1]" 1 13 1 26 CYS SG 1 38 CYS SG 3.900 3.400 4.400 4.086 3.876 4.384 . 0 0 "[ . 1]" 1 14 1 26 CYS SG 1 36 CYS SG 3.900 3.400 4.400 4.270 4.023 4.401 0.001 3 0 "[ . 1]" 1 15 1 24 CYS SG 1 26 CYS SG 3.900 3.400 4.400 3.732 3.411 3.906 . 0 0 "[ . 1]" 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 180 _Distance_constraint_stats_list.Viol_count 483 _Distance_constraint_stats_list.Viol_total 380.638 _Distance_constraint_stats_list.Viol_max 0.364 _Distance_constraint_stats_list.Viol_rms 0.0518 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0211 _Distance_constraint_stats_list.Viol_average_violations_only 0.0788 _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]" 1 2 ASN 0.000 0.000 . 0 "[ . 1]" 1 3 GLU 0.002 0.002 9 0 "[ . 1]" 1 4 GLY 0.002 0.002 9 0 "[ . 1]" 1 5 HIS 2.257 0.158 3 0 "[ . 1]" 1 6 GLU 0.351 0.067 8 0 "[ . 1]" 1 7 CYS 7.270 0.364 2 0 "[ . 1]" 1 8 GLN 0.061 0.061 6 0 "[ . 1]" 1 9 CYS 8.700 0.364 2 0 "[ . 1]" 1 10 GLN 0.923 0.102 7 0 "[ . 1]" 1 11 CYS 3.993 0.229 6 0 "[ . 1]" 1 12 GLY 0.503 0.070 7 0 "[ . 1]" 1 13 SER 0.983 0.087 10 0 "[ . 1]" 1 14 CYS 5.860 0.230 5 0 "[ . 1]" 1 15 LYS 3.093 0.230 5 0 "[ . 1]" 1 16 ASN 0.000 0.000 . 0 "[ . 1]" 1 17 ASN 0.000 0.000 . 0 "[ . 1]" 1 18 GLU 0.535 0.052 6 0 "[ . 1]" 1 19 GLN 1.203 0.124 3 0 "[ . 1]" 1 20 CYS 2.667 0.176 9 0 "[ . 1]" 1 21 GLN 1.576 0.121 2 0 "[ . 1]" 1 22 LYS 0.766 0.077 3 0 "[ . 1]" 1 23 SER 0.300 0.066 1 0 "[ . 1]" 1 24 CYS 5.129 0.203 5 0 "[ . 1]" 1 25 SER 0.259 0.042 1 0 "[ . 1]" 1 26 CYS 0.645 0.100 5 0 "[ . 1]" 1 27 PRO 0.195 0.045 4 0 "[ . 1]" 1 28 THR 1.622 0.142 3 0 "[ . 1]" 1 29 GLY 0.330 0.045 2 0 "[ . 1]" 1 30 CYS 1.978 0.142 3 0 "[ . 1]" 1 31 ASN 0.718 0.105 5 0 "[ . 1]" 1 32 SER 0.000 0.000 . 0 "[ . 1]" 1 33 ASP 0.596 0.063 5 0 "[ . 1]" 1 34 ASP 3.133 0.326 1 0 "[ . 1]" 1 35 LYS 2.914 0.326 1 0 "[ . 1]" 1 36 CYS 2.946 0.280 1 0 "[ . 1]" 1 37 PRO 0.000 0.000 . 0 "[ . 1]" 1 38 CYS 2.354 0.298 4 0 "[ . 1]" 1 39 GLY 1.873 0.298 4 0 "[ . 1]" 1 40 ASN 0.003 0.003 10 0 "[ . 1]" 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 2.824 2.212 3.594 . 0 0 "[ . 1]" 2 2 1 2 ASN HA 1 3 GLU H 1.800 . 4.500 2.664 2.211 3.565 . 0 0 "[ . 1]" 2 3 1 3 GLU HA 1 4 GLY H 1.800 . 3.600 2.884 2.208 3.580 . 0 0 "[ . 1]" 2 4 1 3 GLU H 1 4 GLY H 1.800 . 4.500 3.278 1.976 4.502 0.002 9 0 "[ . 1]" 2 5 1 3 GLU QB 1 4 GLY H 1.800 . 5.500 3.051 1.819 3.923 . 0 0 "[ . 1]" 2 6 1 4 GLY QA 1 5 HIS H 1.800 . 5.500 2.266 2.163 2.332 . 0 0 "[ . 1]" 2 7 1 5 HIS HA 1 6 GLU H 1.800 . 4.500 3.479 3.455 3.521 . 0 0 "[ . 1]" 2 8 1 5 HIS H 1 6 GLU H 1.800 . 4.500 3.174 2.853 3.388 . 0 0 "[ . 1]" 2 9 1 5 HIS QB 1 6 GLU H 1.800 . 5.500 1.907 1.836 2.062 . 0 0 "[ . 1]" 2 10 1 5 HIS H 1 7 CYS H 1.800 . 4.500 4.557 4.548 4.572 0.072 1 0 "[ . 1]" 2 11 1 5 HIS HE1 1 24 CYS HB3 1.800 . 4.500 4.477 4.380 4.524 0.024 2 0 "[ . 1]" 2 12 1 5 HIS HE1 1 26 CYS HB2 1.800 . 4.500 2.626 1.856 3.127 . 0 0 "[ . 1]" 2 13 1 5 HIS H 1 5 HIS HD2 1.800 . 4.500 3.755 3.061 4.522 0.022 10 0 "[ . 1]" 2 14 1 5 HIS HD2 1 6 GLU H 1.800 . 4.500 4.535 4.507 4.567 0.067 8 0 "[ . 1]" 2 15 1 5 HIS HE1 1 25 SER HA 1.800 . 4.500 3.888 3.489 4.284 . 0 0 "[ . 1]" 2 16 1 5 HIS HD2 1 25 SER HA 1.800 . 4.500 4.521 4.449 4.542 0.042 1 0 "[ . 1]" 2 17 1 5 HIS HE1 1 24 CYS HB2 1.800 . 4.500 4.599 4.548 4.658 0.158 3 0 "[ . 1]" 2 18 1 6 GLU H 1 7 CYS H 1.800 . 4.500 3.753 3.578 3.980 . 0 0 "[ . 1]" 2 19 1 6 GLU QB 1 7 CYS H 1.800 . 5.500 3.826 3.731 3.980 . 0 0 "[ . 1]" 2 20 1 7 CYS HA 1 8 GLN H 1.800 . 2.700 2.304 2.258 2.389 . 0 0 "[ . 1]" 2 21 1 7 CYS H 1 8 GLN H 1.800 . 4.500 4.009 3.771 4.093 . 0 0 "[ . 1]" 2 22 1 7 CYS QB 1 8 GLN H 1.800 . 5.500 4.022 4.004 4.044 . 0 0 "[ . 1]" 2 23 1 7 CYS H 1 9 CYS H 1.800 . 4.500 4.835 4.776 4.864 0.364 2 0 "[ . 1]" 2 24 1 7 CYS H 1 7 CYS HB3 1.800 . 3.200 2.048 2.006 2.200 . 0 0 "[ . 1]" 2 25 1 7 CYS H 1 7 CYS HB2 1.800 . 3.200 2.936 2.881 3.007 . 0 0 "[ . 1]" 2 26 1 7 CYS HA 1 24 CYS HB2 1.800 . 4.500 4.536 4.379 4.598 0.098 9 0 "[ . 1]" 2 27 1 7 CYS HA 1 24 CYS HB3 1.800 . 4.500 3.821 3.740 4.001 . 0 0 "[ . 1]" 2 28 1 7 CYS HB3 1 21 GLN HA 1.800 . 3.200 1.780 1.753 1.852 0.047 3 0 "[ . 1]" 2 29 1 7 CYS HB2 1 21 GLN HA 1.800 . 3.200 3.273 3.217 3.321 0.121 2 0 "[ . 1]" 2 30 1 7 CYS HB3 1 24 CYS HB2 1.800 . 3.600 3.748 3.694 3.803 0.203 5 0 "[ . 1]" 2 31 1 7 CYS HB2 1 24 CYS HB3 1.800 . 4.500 1.759 1.733 1.787 0.067 9 0 "[ . 1]" 2 32 1 8 GLN HA 1 9 CYS H 1.800 . 3.600 3.136 3.107 3.185 . 0 0 "[ . 1]" 2 33 1 8 GLN H 1 9 CYS H 1.800 . 3.200 2.560 2.514 2.611 . 0 0 "[ . 1]" 2 34 1 8 GLN H 1 8 GLN QG 1.800 . 5.500 3.121 1.739 4.064 0.061 6 0 "[ . 1]" 2 35 1 8 GLN QE 1 21 GLN QE 1.800 . 6.500 5.022 4.448 5.225 . 0 0 "[ . 1]" 2 36 1 9 CYS HA 1 10 GLN H 1.800 . 2.700 2.080 2.061 2.093 . 0 0 "[ . 1]" 2 37 1 9 CYS H 1 10 GLN H 1.800 . 4.500 4.506 4.480 4.527 0.027 2 0 "[ . 1]" 2 38 1 9 CYS HB3 1 10 GLN H 1.800 . 3.200 3.284 3.267 3.302 0.102 7 0 "[ . 1]" 2 39 1 9 CYS HA 1 11 CYS H 1.800 . 3.200 3.334 3.318 3.343 0.143 7 0 "[ . 1]" 2 40 1 9 CYS HB3 1 14 CYS HB3 1.800 . 4.500 2.451 2.388 2.507 . 0 0 "[ . 1]" 2 41 1 9 CYS H 1 9 CYS HB3 1.800 . 3.200 3.420 3.407 3.428 0.228 7 0 "[ . 1]" 2 42 1 9 CYS H 1 9 CYS HB2 1.800 . 2.700 2.371 2.310 2.425 . 0 0 "[ . 1]" 2 43 1 9 CYS HB3 1 14 CYS HA 1.800 . 4.500 4.542 4.519 4.566 0.066 9 0 "[ . 1]" 2 44 1 9 CYS HB3 1 14 CYS HB2 1.800 . 4.500 2.636 2.559 2.691 . 0 0 "[ . 1]" 2 45 1 9 CYS HB2 1 14 CYS HB2 1.800 . 3.200 3.247 3.236 3.260 0.060 4 0 "[ . 1]" 2 46 1 9 CYS HB2 1 14 CYS HB3 1.800 . 3.200 2.011 1.964 2.077 . 0 0 "[ . 1]" 2 47 1 10 GLN HA 1 11 CYS H 1.800 . 3.200 3.140 3.078 3.187 . 0 0 "[ . 1]" 2 48 1 10 GLN H 1 11 CYS H 1.800 . 3.200 2.218 2.165 2.247 . 0 0 "[ . 1]" 2 49 1 10 GLN QB 1 11 CYS H 1.800 . 4.600 3.583 3.488 3.948 . 0 0 "[ . 1]" 2 50 1 10 GLN H 1 10 GLN QB 1.800 . 3.700 2.340 2.166 2.879 . 0 0 "[ . 1]" 2 51 1 10 GLN H 1 10 GLN QG 1.800 . 4.600 3.276 1.924 4.041 . 0 0 "[ . 1]" 2 52 1 11 CYS HA 1 12 GLY H 1.800 . 4.500 2.908 2.826 2.995 . 0 0 "[ . 1]" 2 53 1 11 CYS H 1 12 GLY H 1.800 . 4.500 4.355 4.254 4.428 . 0 0 "[ . 1]" 2 54 1 11 CYS HA 1 13 SER H 1.800 . 4.500 4.525 4.509 4.549 0.049 7 0 "[ . 1]" 2 55 1 11 CYS H 1 11 CYS HB3 1.800 . 3.200 3.425 3.414 3.429 0.229 6 0 "[ . 1]" 2 56 1 11 CYS H 1 11 CYS HB2 1.800 . 2.700 2.480 2.417 2.534 . 0 0 "[ . 1]" 2 57 1 11 CYS HB3 1 33 ASP HA 1.800 . 4.500 2.876 2.592 3.117 . 0 0 "[ . 1]" 2 58 1 11 CYS HB2 1 33 ASP HA 1.800 . 4.500 4.493 4.294 4.534 0.034 6 0 "[ . 1]" 2 59 1 11 CYS H 1 14 CYS HB3 1.800 . 4.500 3.403 3.164 3.569 . 0 0 "[ . 1]" 2 60 1 11 CYS H 1 14 CYS HB2 1.800 . 3.600 2.605 2.371 2.737 . 0 0 "[ . 1]" 2 61 1 11 CYS HB3 1 12 GLY H 1.800 . 3.600 1.937 1.879 2.001 . 0 0 "[ . 1]" 2 62 1 11 CYS HB2 1 12 GLY H 1.800 . 3.200 2.641 2.434 2.798 . 0 0 "[ . 1]" 2 63 1 11 CYS HB3 1 13 SER H 1.800 . 3.600 2.932 2.867 2.998 . 0 0 "[ . 1]" 2 64 1 11 CYS HB2 1 13 SER H 1.800 . 4.500 2.768 2.583 2.942 . 0 0 "[ . 1]" 2 65 1 12 GLY QA 1 13 SER H 1.800 . 5.500 2.857 2.831 2.889 . 0 0 "[ . 1]" 2 66 1 12 GLY H 1 13 SER H 1.800 . 3.200 1.942 1.832 2.005 . 0 0 "[ . 1]" 2 67 1 12 GLY H 1 14 CYS H 1.800 . 4.500 3.368 3.280 3.428 . 0 0 "[ . 1]" 2 68 1 12 GLY H 1 15 LYS H 1.800 . 4.500 4.550 4.543 4.570 0.070 7 0 "[ . 1]" 2 69 1 13 SER HA 1 14 CYS H 1.800 . 3.200 3.273 3.255 3.287 0.087 10 0 "[ . 1]" 2 70 1 13 SER QB 1 14 CYS H 1.800 . 4.200 3.411 3.314 3.769 . 0 0 "[ . 1]" 2 71 1 13 SER H 1 14 CYS H 1.800 . 3.200 2.208 2.104 2.327 . 0 0 "[ . 1]" 2 72 1 13 SER H 1 15 LYS H 1.800 . 4.500 3.880 3.787 3.969 . 0 0 "[ . 1]" 2 73 1 14 CYS HA 1 15 LYS H 1.800 . 3.200 3.421 3.412 3.430 0.230 5 0 "[ . 1]" 2 74 1 14 CYS H 1 15 LYS H 1.800 . 2.700 1.955 1.915 2.001 . 0 0 "[ . 1]" 2 75 1 14 CYS H 1 14 CYS HB3 1.800 . 3.200 3.365 3.356 3.374 0.174 4 0 "[ . 1]" 2 76 1 14 CYS H 1 14 CYS HB2 1.800 . 2.700 2.078 2.063 2.097 . 0 0 "[ . 1]" 2 77 1 14 CYS HB3 1 15 LYS H 1.800 . 3.200 3.238 3.228 3.253 0.053 9 0 "[ . 1]" 2 78 1 14 CYS HB2 1 15 LYS H 1.800 . 2.700 2.679 2.656 2.703 0.003 9 0 "[ . 1]" 2 79 1 15 LYS HA 1 16 ASN H 1.800 . 4.500 3.503 3.403 3.573 . 0 0 "[ . 1]" 2 80 1 15 LYS H 1 15 LYS QB 1.800 . 3.700 2.142 1.937 2.536 . 0 0 "[ . 1]" 2 81 1 15 LYS H 1 15 LYS QG 1.800 . 3.700 2.736 1.852 3.334 . 0 0 "[ . 1]" 2 82 1 17 ASN HA 1 18 GLU H 1.800 . 2.700 2.319 2.264 2.404 . 0 0 "[ . 1]" 2 83 1 17 ASN HA 1 19 GLN H 1.800 . 3.600 3.218 3.118 3.306 . 0 0 "[ . 1]" 2 84 1 18 GLU HA 1 19 GLN H 1.800 . 3.200 3.228 3.213 3.247 0.047 1 0 "[ . 1]" 2 85 1 18 GLU H 1 19 GLN H 1.800 . 3.200 2.568 2.514 2.604 . 0 0 "[ . 1]" 2 86 1 18 GLU QB 1 19 GLN H 1.800 . 4.200 3.633 3.470 3.866 . 0 0 "[ . 1]" 2 87 1 18 GLU HA 1 20 CYS H 1.800 . 3.600 3.216 3.121 3.384 . 0 0 "[ . 1]" 2 88 1 18 GLU H 1 20 CYS H 1.800 . 4.500 4.520 4.455 4.552 0.052 6 0 "[ . 1]" 2 89 1 18 GLU HA 1 21 GLN H 1.800 . 3.600 3.366 3.047 3.603 0.003 2 0 "[ . 1]" 2 90 1 18 GLU H 1 18 GLU QB 1.800 . 3.700 2.297 2.065 2.627 . 0 0 "[ . 1]" 2 91 1 18 GLU H 1 18 GLU QG 1.800 . 5.500 2.672 1.932 3.887 . 0 0 "[ . 1]" 2 92 1 19 GLN HA 1 20 CYS H 1.800 . 3.200 3.292 3.270 3.324 0.124 3 0 "[ . 1]" 2 93 1 19 GLN H 1 20 CYS H 1.800 . 3.200 2.529 2.385 2.609 . 0 0 "[ . 1]" 2 94 1 19 GLN QB 1 20 CYS H 1.800 . 4.200 3.312 3.216 3.381 . 0 0 "[ . 1]" 2 95 1 19 GLN H 1 21 GLN H 1.800 . 4.500 4.223 3.955 4.447 . 0 0 "[ . 1]" 2 96 1 19 GLN H 1 19 GLN QB 1.800 . 3.700 2.052 1.936 2.389 . 0 0 "[ . 1]" 2 97 1 20 CYS HA 1 21 GLN H 1.800 . 3.200 3.142 3.094 3.229 0.029 1 0 "[ . 1]" 2 98 1 20 CYS H 1 21 GLN H 1.800 . 3.200 2.152 1.933 2.268 . 0 0 "[ . 1]" 2 99 1 20 CYS QB 1 21 GLN H 1.800 . 5.500 3.963 3.884 4.001 . 0 0 "[ . 1]" 2 100 1 20 CYS HA 1 23 SER H 1.800 . 3.600 3.239 3.040 3.374 . 0 0 "[ . 1]" 2 101 1 20 CYS HB3 1 24 CYS HA 1.800 . 4.500 4.408 3.824 4.540 0.040 6 0 "[ . 1]" 2 102 1 20 CYS HB2 1 24 CYS HA 1.800 . 4.500 2.864 2.379 3.097 . 0 0 "[ . 1]" 2 103 1 20 CYS HB2 1 24 CYS HB2 1.800 . 4.500 3.166 2.880 3.453 . 0 0 "[ . 1]" 2 104 1 20 CYS H 1 20 CYS HB3 1.800 . 3.200 3.061 2.919 3.142 . 0 0 "[ . 1]" 2 105 1 20 CYS H 1 20 CYS HB2 1.800 . 3.600 3.736 3.692 3.776 0.176 9 0 "[ . 1]" 2 106 1 20 CYS H 1 21 GLN QE 1.800 . 5.500 4.775 4.506 4.986 . 0 0 "[ . 1]" 2 107 1 21 GLN HA 1 22 LYS H 1.800 . 3.200 3.247 3.221 3.277 0.077 3 0 "[ . 1]" 2 108 1 21 GLN H 1 22 LYS H 1.800 . 3.200 2.676 2.497 2.773 . 0 0 "[ . 1]" 2 109 1 21 GLN QB 1 22 LYS H 1.800 . 4.600 3.571 3.371 3.934 . 0 0 "[ . 1]" 2 110 1 21 GLN QB 1 21 GLN QE 1.800 . 6.500 2.741 1.771 3.761 0.029 7 0 "[ . 1]" 2 111 1 21 GLN H 1 21 GLN QG 1.800 . 4.200 2.584 1.737 3.904 0.063 9 0 "[ . 1]" 2 112 1 21 GLN H 1 21 GLN QE 1.800 . 5.500 4.138 3.378 4.788 . 0 0 "[ . 1]" 2 113 1 22 LYS HA 1 23 SER H 1.800 . 3.200 3.230 3.207 3.266 0.066 1 0 "[ . 1]" 2 114 1 22 LYS H 1 23 SER H 1.800 . 3.200 1.861 1.833 1.880 . 0 0 "[ . 1]" 2 115 1 22 LYS QB 1 23 SER H 1.800 . 4.600 3.620 3.366 3.922 . 0 0 "[ . 1]" 2 116 1 22 LYS H 1 22 LYS QG 1.800 . 4.200 3.052 2.040 3.815 . 0 0 "[ . 1]" 2 117 1 23 SER HA 1 24 CYS H 1.800 . 3.200 2.934 2.840 3.058 . 0 0 "[ . 1]" 2 118 1 23 SER H 1 24 CYS H 1.800 . 3.600 2.183 2.021 2.362 . 0 0 "[ . 1]" 2 119 1 23 SER QB 1 24 CYS H 1.800 . 5.500 3.864 3.684 4.054 . 0 0 "[ . 1]" 2 120 1 24 CYS HA 1 25 SER H 1.800 . 3.200 2.389 2.271 2.572 . 0 0 "[ . 1]" 2 121 1 24 CYS HA 1 26 CYS H 1.800 . 4.500 4.523 4.505 4.540 0.040 1 0 "[ . 1]" 2 122 1 24 CYS H 1 24 CYS HB3 1.800 . 3.200 1.976 1.926 1.996 . 0 0 "[ . 1]" 2 123 1 24 CYS H 1 24 CYS HB2 1.800 . 3.200 3.339 3.312 3.352 0.152 10 0 "[ . 1]" 2 124 1 24 CYS HB3 1 25 SER H 1.800 . 4.500 4.327 4.159 4.482 . 0 0 "[ . 1]" 2 125 1 24 CYS HB2 1 25 SER H 1.800 . 4.500 3.282 3.022 3.553 . 0 0 "[ . 1]" 2 126 1 25 SER HA 1 26 CYS H 1.800 . 3.600 2.762 2.689 2.882 . 0 0 "[ . 1]" 2 127 1 25 SER H 1 26 CYS H 1.800 . 3.600 3.292 2.970 3.597 . 0 0 "[ . 1]" 2 128 1 26 CYS HB3 1 30 CYS HB3 1.800 . 3.600 3.261 3.051 3.460 . 0 0 "[ . 1]" 2 129 1 26 CYS HA 1 30 CYS HB2 1.800 . 4.500 4.168 3.507 4.459 . 0 0 "[ . 1]" 2 130 1 26 CYS HA 1 37 PRO QD 1.800 . 5.500 3.379 2.962 3.601 . 0 0 "[ . 1]" 2 131 1 26 CYS H 1 26 CYS HB2 1.800 . 2.700 2.380 2.060 2.580 . 0 0 "[ . 1]" 2 132 1 26 CYS H 1 26 CYS HB3 1.800 . 3.600 3.609 3.416 3.700 0.100 5 0 "[ . 1]" 2 133 1 26 CYS HB3 1 27 PRO QD 1.800 . 5.500 2.741 2.280 3.567 . 0 0 "[ . 1]" 2 134 1 27 PRO HA 1 28 THR H 1.800 . 2.700 2.717 2.676 2.745 0.045 4 0 "[ . 1]" 2 135 1 27 PRO QD 1 30 CYS HA 1.800 . 5.500 4.442 4.234 4.548 . 0 0 "[ . 1]" 2 136 1 27 PRO QD 1 30 CYS HB3 1.800 . 5.500 4.531 4.169 4.613 . 0 0 "[ . 1]" 2 137 1 27 PRO QD 1 30 CYS HB2 1.800 . 5.500 2.908 2.619 2.977 . 0 0 "[ . 1]" 2 138 1 28 THR HA 1 29 GLY H 1.800 . 2.700 2.733 2.723 2.745 0.045 2 0 "[ . 1]" 2 139 1 28 THR H 1 29 GLY H 1.800 . 4.500 3.174 3.128 3.216 . 0 0 "[ . 1]" 2 140 1 28 THR HA 1 30 CYS H 1.800 . 3.200 3.310 3.294 3.342 0.142 3 0 "[ . 1]" 2 141 1 28 THR H 1 28 THR HB 1.800 . 3.200 2.617 2.466 2.789 . 0 0 "[ . 1]" 2 142 1 28 THR H 1 28 THR MG 1.800 . 4.700 2.033 1.833 2.181 . 0 0 "[ . 1]" 2 143 1 28 THR MG 1 29 GLY H 1.800 . 4.700 3.583 3.511 3.657 . 0 0 "[ . 1]" 2 144 1 29 GLY QA 1 30 CYS H 1.800 . 4.200 2.881 2.870 2.894 . 0 0 "[ . 1]" 2 145 1 29 GLY H 1 30 CYS H 1.800 . 3.200 1.901 1.865 1.958 . 0 0 "[ . 1]" 2 146 1 30 CYS HA 1 31 ASN H 1.800 . 2.700 2.680 2.497 2.724 0.024 1 0 "[ . 1]" 2 147 1 30 CYS H 1 31 ASN H 1.800 . 4.500 3.395 3.263 3.693 . 0 0 "[ . 1]" 2 148 1 30 CYS HA 1 32 SER H 1.800 . 3.200 3.155 3.099 3.197 . 0 0 "[ . 1]" 2 149 1 30 CYS H 1 30 CYS HB3 1.800 . 2.700 2.703 2.639 2.750 0.050 3 0 "[ . 1]" 2 150 1 30 CYS H 1 30 CYS HB2 1.800 . 2.700 2.311 2.223 2.391 . 0 0 "[ . 1]" 2 151 1 30 CYS HB2 1 31 ASN H 1.800 . 4.500 4.561 4.540 4.605 0.105 5 0 "[ . 1]" 2 152 1 31 ASN H 1 32 SER H 1.800 . 2.700 2.446 2.270 2.648 . 0 0 "[ . 1]" 2 153 1 31 ASN QB 1 32 SER H 1.800 . 4.600 3.472 3.195 3.950 . 0 0 "[ . 1]" 2 154 1 32 SER HA 1 33 ASP H 1.800 . 3.200 2.532 2.271 2.905 . 0 0 "[ . 1]" 2 155 1 33 ASP HA 1 34 ASP H 1.800 . 3.200 3.054 2.251 3.263 0.063 5 0 "[ . 1]" 2 156 1 33 ASP QB 1 34 ASP H 1.800 . 4.200 3.526 3.377 3.839 . 0 0 "[ . 1]" 2 157 1 33 ASP HA 1 36 CYS HB3 1.800 . 4.500 4.368 3.827 4.517 0.017 4 0 "[ . 1]" 2 158 1 33 ASP HA 1 36 CYS HB2 1.800 . 4.500 3.692 3.613 3.836 . 0 0 "[ . 1]" 2 159 1 34 ASP HA 1 35 LYS H 1.800 . 2.700 2.823 2.767 3.026 0.326 1 0 "[ . 1]" 2 160 1 34 ASP H 1 35 LYS H 1.800 . 3.600 2.773 2.476 3.761 0.161 2 0 "[ . 1]" 2 161 1 34 ASP QB 1 35 LYS H 1.800 . 5.500 3.458 1.833 3.992 . 0 0 "[ . 1]" 2 162 1 34 ASP HA 1 36 CYS H 1.800 . 3.600 3.719 3.667 3.880 0.280 1 0 "[ . 1]" 2 163 1 34 ASP H 1 36 CYS H 1.800 . 4.500 4.098 2.556 4.522 0.022 3 0 "[ . 1]" 2 164 1 35 LYS HA 1 36 CYS H 1.800 . 2.700 2.824 2.803 2.868 0.168 2 0 "[ . 1]" 2 165 1 35 LYS H 1 36 CYS H 1.800 . 2.700 2.147 1.952 2.796 0.096 1 0 "[ . 1]" 2 166 1 35 LYS QB 1 36 CYS H 1.800 . 4.600 3.733 3.701 3.764 . 0 0 "[ . 1]" 2 167 1 35 LYS H 1 35 LYS QG 1.800 . 4.600 3.684 2.270 4.187 . 0 0 "[ . 1]" 2 168 1 36 CYS H 1 36 CYS HB3 1.800 . 2.700 2.404 2.224 2.500 . 0 0 "[ . 1]" 2 169 1 36 CYS H 1 36 CYS HB2 1.800 . 2.700 2.702 2.477 2.747 0.047 10 0 "[ . 1]" 2 170 1 36 CYS HA 1 37 PRO QG 1.800 . 5.500 3.932 3.865 3.998 . 0 0 "[ . 1]" 2 171 1 37 PRO HA 1 38 CYS H 1.800 . 4.500 2.794 2.722 2.826 . 0 0 "[ . 1]" 2 172 1 37 PRO QD 1 38 CYS H 1.800 . 4.200 3.641 3.565 3.729 . 0 0 "[ . 1]" 2 173 1 38 CYS HA 1 39 GLY H 1.800 . 2.700 2.794 2.737 2.998 0.298 4 0 "[ . 1]" 2 174 1 38 CYS H 1 39 GLY H 1.800 . 4.500 4.015 2.381 4.456 . 0 0 "[ . 1]" 2 175 1 38 CYS HB2 1 39 GLY H 1.800 . 3.600 3.693 3.640 3.882 0.282 2 0 "[ . 1]" 2 176 1 38 CYS H 1 38 CYS HB3 1.800 . 2.700 2.748 2.723 2.768 0.068 1 0 "[ . 1]" 2 177 1 38 CYS H 1 38 CYS HB2 1.800 . 2.700 2.066 2.015 2.134 . 0 0 "[ . 1]" 2 178 1 39 GLY QA 1 40 ASN H 1.800 . 4.200 2.655 2.403 2.927 . 0 0 "[ . 1]" 2 179 1 39 GLY H 1 40 ASN H 1.800 . 3.200 2.703 2.103 3.203 0.003 10 0 "[ . 1]" 2 180 1 40 ASN H 1 40 ASN QD 1.800 . 5.500 4.316 3.000 4.749 . 0 0 "[ . 1]" 2 stop_ save_
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