NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
482857 | 1t1q | 6205 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t1q 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 28 _Distance_constraint_stats_list.Viol_count 33 _Distance_constraint_stats_list.Viol_total 5709.127 _Distance_constraint_stats_list.Viol_max 15.457 _Distance_constraint_stats_list.Viol_rms 3.3149 _Distance_constraint_stats_list.Viol_average_all_restraints 0.9062 _Distance_constraint_stats_list.Viol_average_violations_only 11.5336 _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 GLY 218.630 15.457 1 15 [+***-**********] 1 2 ILE 161.850 11.886 5 15 [***-+**********] 1 3 VAL 0.000 0.000 . 0 "[ . 1 .]" 1 4 GLU 0.000 0.000 . 0 "[ . 1 .]" 1 5 GLN 0.000 0.000 . 0 "[ . 1 .]" 1 6 CYS 0.000 0.000 . 0 "[ . 1 .]" 1 7 CYS 0.000 0.000 . 0 "[ . 1 .]" 1 8 THR 0.000 0.000 . 0 "[ . 1 .]" 2 1 PHE 0.000 0.000 . 0 "[ . 1 .]" 2 2 VAL 0.000 0.000 . 0 "[ . 1 .]" 2 3 ASN 0.000 0.000 . 0 "[ . 1 .]" 2 4 GLN 0.000 0.000 . 0 "[ . 1 .]" 2 5 HIS 0.129 0.081 14 0 "[ . 1 .]" 2 6 LEU 0.000 0.000 . 0 "[ . 1 .]" 2 7 CYS 0.129 0.081 14 0 "[ . 1 .]" 2 8 GLY 0.000 0.000 . 0 "[ . 1 .]" 2 9 SER 0.000 0.000 . 0 "[ . 1 .]" 2 10 ASP 0.000 0.000 . 0 "[ . 1 .]" 2 11 LEU 0.000 0.000 . 0 "[ . 1 .]" 2 12 ABA 0.000 0.000 . 0 "[ . 1 .]" 2 13 GLU 0.000 0.000 . 0 "[ . 1 .]" 2 14 ALA 0.000 0.000 . 0 "[ . 1 .]" 2 15 LEU 0.000 0.000 . 0 "[ . 1 .]" 2 16 TYR 0.000 0.000 . 0 "[ . 1 .]" 2 17 LEU 0.000 0.000 . 0 "[ . 1 .]" 2 18 VAL 0.000 0.000 . 0 "[ . 1 .]" 2 19 CYS 0.000 0.000 . 0 "[ . 1 .]" 2 20 GLY 0.000 0.000 . 0 "[ . 1 .]" 2 21 GLU 218.630 15.457 1 15 [+***-**********] 2 22 ARG 161.850 11.886 5 15 [***-+**********] 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 2 1 PHE CA 2 3 ASN CA . 4.700 7.200 6.016 5.428 6.585 . 0 0 "[ . 1 .]" 1 2 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 5.643 5.136 6.203 . 0 0 "[ . 1 .]" 1 3 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 6.763 6.371 6.968 . 0 0 "[ . 1 .]" 1 4 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.628 6.436 6.779 . 0 0 "[ . 1 .]" 1 5 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 7.107 6.885 7.281 0.081 14 0 "[ . 1 .]" 1 6 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 6.909 6.678 7.172 . 0 0 "[ . 1 .]" 1 7 2 7 CYS CA 2 9 SER CA . 4.700 7.200 6.396 6.201 6.621 . 0 0 "[ . 1 .]" 1 8 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.056 4.818 5.291 . 0 0 "[ . 1 .]" 1 9 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.076 4.948 5.169 . 0 0 "[ . 1 .]" 1 10 2 10 ASP CA 2 12 ABA CA . 4.700 7.200 5.415 5.270 5.554 . 0 0 "[ . 1 .]" 1 11 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.144 5.051 5.224 . 0 0 "[ . 1 .]" 1 12 2 12 ABA CA 2 14 ALA CA . 4.700 7.200 5.973 5.855 6.119 . 0 0 "[ . 1 .]" 1 13 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.087 5.007 5.131 . 0 0 "[ . 1 .]" 1 14 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.328 5.220 5.606 . 0 0 "[ . 1 .]" 1 15 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.504 5.443 5.550 . 0 0 "[ . 1 .]" 1 16 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.663 5.500 5.952 . 0 0 "[ . 1 .]" 1 17 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.827 5.262 6.158 . 0 0 "[ . 1 .]" 1 18 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 6.381 5.726 6.591 . 0 0 "[ . 1 .]" 1 19 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 5.910 5.376 7.195 . 0 0 "[ . 1 .]" 1 20 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 5.377 5.045 5.671 . 0 0 "[ . 1 .]" 1 21 1 1 GLY CA 2 21 GLU CA . 4.700 7.200 21.775 19.724 22.657 15.457 1 15 [+***-**********] 1 22 1 2 ILE CA 2 22 ARG CA . 4.700 7.200 17.990 17.363 19.086 11.886 5 15 [***-+**********] 1 23 1 1 GLY CA 1 3 VAL CA . 4.700 7.200 5.549 5.042 5.826 . 0 0 "[ . 1 .]" 1 24 1 2 ILE CA 1 4 GLU CA . 4.700 7.200 5.220 5.053 5.618 . 0 0 "[ . 1 .]" 1 25 1 3 VAL CA 1 5 GLN CA . 4.700 7.200 5.716 5.483 5.861 . 0 0 "[ . 1 .]" 1 26 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 6.149 5.527 6.653 . 0 0 "[ . 1 .]" 1 27 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.468 5.020 6.062 . 0 0 "[ . 1 .]" 1 28 1 6 CYS CA 1 8 THR CA . 4.700 7.200 5.745 5.389 6.161 . 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 171 _Distance_constraint_stats_list.Viol_count 301 _Distance_constraint_stats_list.Viol_total 2996.502 _Distance_constraint_stats_list.Viol_max 5.186 _Distance_constraint_stats_list.Viol_rms 0.4629 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0779 _Distance_constraint_stats_list.Viol_average_violations_only 0.6637 _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 GLY 0.000 0.000 . 0 "[ . 1 .]" 1 2 ILE 53.965 3.197 4 15 [***+*****-*****] 1 3 VAL 11.875 0.875 13 15 [***********-+**] 1 4 GLU 130.354 5.186 9 15 [***-****+******] 1 5 GLN 0.614 0.121 15 0 "[ . 1 .]" 1 6 CYS 0.000 0.000 . 0 "[ . 1 .]" 1 8 THR 0.000 0.000 . 0 "[ . 1 .]" 2 1 PHE 0.029 0.029 13 0 "[ . 1 .]" 2 2 VAL 0.331 0.083 10 0 "[ . 1 .]" 2 3 ASN 0.029 0.029 13 0 "[ . 1 .]" 2 4 GLN 0.331 0.083 10 0 "[ . 1 .]" 2 5 HIS 0.000 0.000 . 0 "[ . 1 .]" 2 6 LEU 2.696 0.655 15 2 "[ . -1 +]" 2 7 CYS 0.596 0.236 8 0 "[ . 1 .]" 2 8 GLY 0.000 0.000 . 0 "[ . 1 .]" 2 9 SER 0.162 0.075 12 0 "[ . 1 .]" 2 10 ASP 0.998 0.222 6 0 "[ . 1 .]" 2 11 LEU 0.448 0.236 8 0 "[ . 1 .]" 2 12 ABA 4.147 0.960 8 3 "[ -. + 1 *]" 2 13 GLU 4.725 0.156 2 0 "[ . 1 .]" 2 14 ALA 1.701 0.146 5 0 "[ . 1 .]" 2 15 LEU 136.991 5.186 9 15 [********+-*****] 2 16 TYR 35.637 3.197 4 15 [*-*+***********] 2 17 LEU 5.138 0.210 2 0 "[ . 1 .]" 2 18 VAL 3.437 0.210 2 0 "[ . 1 .]" 2 19 CYS 0.387 0.067 1 0 "[ . 1 .]" 2 20 GLY 0.300 0.067 1 0 "[ . 1 .]" 2 21 GLU 0.000 0.000 . 0 "[ . 1 .]" 2 22 ARG 0.017 0.017 15 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 2 1 PHE HA 2 1 PHE QD 2.700 . 5.400 2.851 1.851 3.705 . 0 0 "[ . 1 .]" 2 2 2 2 VAL HA 2 2 VAL QG 2.700 . 4.400 2.085 1.921 2.352 . 0 0 "[ . 1 .]" 2 3 2 1 PHE HA 2 3 ASN H 3.000 . 6.000 5.074 3.644 6.029 0.029 13 0 "[ . 1 .]" 2 4 2 2 VAL HB 2 4 GLN HA 3.000 . 6.000 5.860 5.324 6.083 0.083 10 0 "[ . 1 .]" 2 5 2 4 GLN HA 2 4 GLN QG 2.700 . 5.000 2.271 1.915 2.732 . 0 0 "[ . 1 .]" 2 6 2 5 HIS HA 2 6 LEU MD1 3.000 . 6.000 2.868 2.308 5.054 . 0 0 "[ . 1 .]" 2 7 2 5 HIS HA 2 6 LEU MD2 3.000 . 6.000 4.666 3.021 5.249 . 0 0 "[ . 1 .]" 2 8 2 6 LEU H 2 6 LEU QB 2.700 . 4.400 2.982 2.773 3.364 . 0 0 "[ . 1 .]" 2 9 2 6 LEU H 2 6 LEU HG 2.700 . 4.400 3.695 2.904 4.543 0.143 11 0 "[ . 1 .]" 2 10 2 6 LEU HA 2 10 ASP HB3 3.000 . 5.000 2.363 1.954 2.810 . 0 0 "[ . 1 .]" 2 11 2 6 LEU HA 2 10 ASP HB2 3.000 . 5.000 3.599 3.191 4.242 . 0 0 "[ . 1 .]" 2 12 2 6 LEU HA 2 11 LEU MD1 3.000 . 6.400 5.063 4.679 5.280 . 0 0 "[ . 1 .]" 2 13 2 6 LEU HA 2 11 LEU MD2 3.000 . 6.000 4.678 4.180 4.924 . 0 0 "[ . 1 .]" 2 14 2 6 LEU H 2 10 ASP HA 3.000 . 7.000 6.965 6.714 7.222 0.222 6 0 "[ . 1 .]" 2 15 2 6 LEU HA 2 6 LEU MD1 2.700 . 3.700 3.003 2.047 3.345 . 0 0 "[ . 1 .]" 2 16 2 6 LEU HA 2 6 LEU MD2 2.700 . 4.400 3.612 3.309 3.939 . 0 0 "[ . 1 .]" 2 17 2 6 LEU HA 2 6 LEU HG 2.700 . 3.400 2.856 2.348 4.055 0.655 15 2 "[ . -1 +]" 2 18 2 6 LEU QB 2 11 LEU MD1 2.300 . 7.000 2.911 2.760 3.312 . 0 0 "[ . 1 .]" 2 19 2 7 CYS H 2 7 CYS HB3 2.700 . 4.000 3.361 2.777 3.866 . 0 0 "[ . 1 .]" 2 20 2 7 CYS H 2 7 CYS HB2 2.700 . 5.000 2.797 2.362 3.430 . 0 0 "[ . 1 .]" 2 21 2 7 CYS HA 2 11 LEU HB3 3.000 . 5.400 5.149 4.254 5.636 0.236 8 0 "[ . 1 .]" 2 22 2 7 CYS HA 2 11 LEU HB2 3.000 . 5.000 3.555 2.569 4.103 . 0 0 "[ . 1 .]" 2 23 2 7 CYS HA 2 11 LEU MD1 3.000 . 6.000 4.053 3.493 4.353 . 0 0 "[ . 1 .]" 2 24 2 7 CYS HA 2 11 LEU MD2 3.000 . 5.000 1.957 1.718 2.299 . 0 0 "[ . 1 .]" 2 25 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 2.316 2.176 2.782 0.082 7 0 "[ . 1 .]" 2 26 2 6 LEU HG 2 7 CYS H 2.700 . 5.000 4.461 3.149 5.056 0.056 1 0 "[ . 1 .]" 2 27 2 7 CYS HA 2 8 GLY H 3.000 . 4.400 2.986 2.366 3.589 . 0 0 "[ . 1 .]" 2 28 2 9 SER HA 2 12 ABA HB2 2.700 . 2.700 2.651 2.481 2.775 0.075 12 0 "[ . 1 .]" 2 29 2 10 ASP H 2 11 LEU H 3.000 . 3.400 2.827 2.722 2.909 . 0 0 "[ . 1 .]" 2 30 2 6 LEU MD1 2 10 ASP HA 3.000 . 6.000 4.700 2.153 5.281 . 0 0 "[ . 1 .]" 2 31 2 6 LEU MD2 2 10 ASP HA 3.000 . 6.000 3.588 2.525 5.246 . 0 0 "[ . 1 .]" 2 32 2 10 ASP HA 2 11 LEU MD1 3.000 . 8.000 5.698 5.500 5.809 . 0 0 "[ . 1 .]" 2 33 2 10 ASP HA 2 11 LEU MD2 3.000 . 8.000 5.837 5.526 6.293 . 0 0 "[ . 1 .]" 2 34 2 10 ASP HA 2 13 GLU HB3 3.000 . 3.700 3.659 3.420 3.773 0.073 15 0 "[ . 1 .]" 2 35 2 10 ASP HA 2 13 GLU HB2 3.000 . 4.000 2.293 2.074 2.569 . 0 0 "[ . 1 .]" 2 36 2 10 ASP HB3 2 11 LEU MD1 3.000 . 8.000 4.676 4.198 5.326 . 0 0 "[ . 1 .]" 2 37 2 10 ASP HB3 2 11 LEU MD2 3.000 . 8.000 4.142 3.759 5.056 . 0 0 "[ . 1 .]" 2 38 2 10 ASP HB2 2 11 LEU MD1 3.000 . 8.000 5.883 5.359 6.381 . 0 0 "[ . 1 .]" 2 39 2 10 ASP HB2 2 11 LEU MD2 3.000 . 8.000 5.019 4.636 5.933 . 0 0 "[ . 1 .]" 2 40 2 10 ASP H 2 10 ASP HB3 2.700 . 3.400 3.231 3.041 3.535 0.135 14 0 "[ . 1 .]" 2 41 2 10 ASP H 2 10 ASP HB2 2.700 . 2.700 2.084 2.010 2.273 . 0 0 "[ . 1 .]" 2 42 2 10 ASP HB3 2 11 LEU H 3.000 . 6.000 3.004 2.918 3.616 . 0 0 "[ . 1 .]" 2 43 2 10 ASP HB2 2 11 LEU H 3.000 . 6.000 3.362 2.944 3.626 . 0 0 "[ . 1 .]" 2 44 2 11 LEU HA 2 11 LEU MD1 2.700 . 4.400 1.752 1.713 1.790 . 0 0 "[ . 1 .]" 2 45 2 11 LEU HA 2 11 LEU MD2 2.700 . 5.000 2.963 2.816 3.187 . 0 0 "[ . 1 .]" 2 46 2 11 LEU HA 2 11 LEU HG 2.700 . 5.000 3.503 3.428 3.546 . 0 0 "[ . 1 .]" 2 47 2 11 LEU H 2 11 LEU MD1 2.700 . 4.700 3.849 3.657 3.962 . 0 0 "[ . 1 .]" 2 48 2 11 LEU H 2 11 LEU MD2 2.700 . 4.400 3.196 2.854 3.589 . 0 0 "[ . 1 .]" 2 49 2 6 LEU QB 2 11 LEU HA 3.000 . 4.400 2.744 2.045 3.853 . 0 0 "[ . 1 .]" 2 50 2 6 LEU MD1 2 11 LEU HA 3.000 . 5.000 3.964 3.092 4.428 . 0 0 "[ . 1 .]" 2 51 2 6 LEU MD2 2 11 LEU HA 3.000 . 4.700 3.216 1.826 3.833 . 0 0 "[ . 1 .]" 2 52 2 11 LEU HA 2 14 ALA MB 3.000 . 4.400 3.190 2.566 3.454 . 0 0 "[ . 1 .]" 2 53 2 11 LEU H 2 11 LEU HB3 2.700 . 3.400 3.189 2.879 3.352 . 0 0 "[ . 1 .]" 2 54 2 11 LEU H 2 11 LEU HB2 2.700 . 3.400 2.121 2.068 2.177 . 0 0 "[ . 1 .]" 2 55 2 11 LEU HB2 2 11 LEU MD1 2.700 . 6.000 3.116 3.021 3.162 . 0 0 "[ . 1 .]" 2 56 2 11 LEU HB2 2 11 LEU MD2 2.700 . 4.400 2.026 1.835 2.167 . 0 0 "[ . 1 .]" 2 57 2 11 LEU HB3 2 11 LEU MD1 2.700 . 4.400 2.786 2.683 2.909 . 0 0 "[ . 1 .]" 2 58 2 11 LEU HB3 2 11 LEU MD2 2.700 . 3.700 3.027 2.933 3.093 . 0 0 "[ . 1 .]" 2 59 2 11 LEU HG 2 15 LEU QD 2.700 . 6.000 3.762 3.370 3.991 . 0 0 "[ . 1 .]" 2 60 2 12 ABA HA 2 15 LEU QD 2.700 . 3.700 2.759 2.386 2.947 . 0 0 "[ . 1 .]" 2 61 2 12 ABA HA 2 15 LEU HG 3.000 . 4.400 3.442 3.102 3.823 . 0 0 "[ . 1 .]" 2 62 2 12 ABA HA 2 12 ABA HB2 2.700 . 3.000 2.999 2.985 3.014 0.014 5 0 "[ . 1 .]" 2 63 2 13 GLU HA 2 16 TYR QB 3.000 . 4.400 1.850 1.628 2.056 . 0 0 "[ . 1 .]" 2 64 2 12 ABA HA 2 13 GLU H 3.000 . 5.000 3.454 3.396 3.499 . 0 0 "[ . 1 .]" 2 65 2 13 GLU H 2 14 ALA H 3.000 . 3.400 2.634 2.517 2.787 . 0 0 "[ . 1 .]" 2 66 2 13 GLU H 2 13 GLU HB3 2.700 . 3.300 3.367 3.328 3.439 0.139 2 0 "[ . 1 .]" 2 67 2 13 GLU H 2 13 GLU HB2 2.700 . 5.000 2.189 2.149 2.216 . 0 0 "[ . 1 .]" 2 68 2 13 GLU H 2 13 GLU QG 2.700 . 6.000 3.521 3.183 3.927 . 0 0 "[ . 1 .]" 2 69 2 13 GLU HA 2 15 LEU QD 3.000 . 7.700 5.532 5.209 5.672 . 0 0 "[ . 1 .]" 2 70 2 13 GLU HA 2 13 GLU QG 2.700 . 4.400 2.071 1.918 2.383 . 0 0 "[ . 1 .]" 2 71 2 14 ALA MB 2 18 VAL MG1 3.000 . 7.000 4.587 4.370 4.754 . 0 0 "[ . 1 .]" 2 72 2 14 ALA MB 2 18 VAL MG2 3.000 . 7.000 2.673 2.228 3.165 . 0 0 "[ . 1 .]" 2 73 2 14 ALA H 2 14 ALA MB 2.700 . 3.700 2.203 2.080 2.278 . 0 0 "[ . 1 .]" 2 74 2 11 LEU HA 2 14 ALA H 3.000 . 5.000 3.593 3.323 3.903 . 0 0 "[ . 1 .]" 2 75 2 13 GLU HB3 2 14 ALA H 2.700 . 2.700 2.655 2.399 2.742 0.042 5 0 "[ . 1 .]" 2 76 2 13 GLU HB2 2 14 ALA H 2.700 . 3.000 2.840 2.677 2.976 . 0 0 "[ . 1 .]" 2 77 2 11 LEU MD1 2 15 LEU HA 3.000 . 7.000 5.505 5.238 5.664 . 0 0 "[ . 1 .]" 2 78 2 14 ALA MB 2 15 LEU HA 3.000 . 6.000 3.821 3.745 3.873 . 0 0 "[ . 1 .]" 2 79 2 12 ABA HA 2 15 LEU H 3.000 . 5.000 4.038 3.878 4.288 . 0 0 "[ . 1 .]" 2 80 2 13 GLU HA 2 15 LEU H 3.000 . 4.300 4.296 3.995 4.378 0.078 3 0 "[ . 1 .]" 2 81 2 14 ALA MB 2 15 LEU H 2.700 . 3.700 2.389 2.318 2.588 . 0 0 "[ . 1 .]" 2 82 2 15 LEU HA 2 15 LEU QD 2.700 . 4.100 1.950 1.793 2.693 . 0 0 "[ . 1 .]" 2 83 2 15 LEU HA 2 15 LEU HG 2.700 . 3.400 3.324 3.184 3.442 0.042 9 0 "[ . 1 .]" 2 84 2 15 LEU H 2 15 LEU HB3 2.700 . 4.400 3.633 3.590 3.689 . 0 0 "[ . 1 .]" 2 85 2 15 LEU H 2 15 LEU HB2 2.700 . 4.400 2.630 2.382 2.885 . 0 0 "[ . 1 .]" 2 86 2 15 LEU H 2 15 LEU QD 2.700 . 5.000 2.798 2.540 2.958 . 0 0 "[ . 1 .]" 2 87 2 15 LEU H 2 15 LEU HG 2.700 . 3.400 2.039 1.761 2.515 . 0 0 "[ . 1 .]" 2 88 2 14 ALA H 2 15 LEU H 2.700 . 2.700 2.805 2.767 2.846 0.146 5 0 "[ . 1 .]" 2 89 2 15 LEU H 2 16 TYR H 3.000 . 5.000 2.575 2.278 2.674 . 0 0 "[ . 1 .]" 2 90 2 15 LEU HB2 2 15 LEU QD 2.700 . 3.700 2.301 2.191 2.432 . 0 0 "[ . 1 .]" 2 91 2 15 LEU HB3 2 15 LEU QD 2.500 . 3.700 2.133 2.066 2.182 . 0 0 "[ . 1 .]" 2 92 2 16 TYR HA 2 16 TYR QD 2.700 . 4.700 2.166 1.783 2.918 . 0 0 "[ . 1 .]" 2 93 2 16 TYR QD 2 17 LEU MD2 3.000 . 8.000 4.293 4.045 4.563 . 0 0 "[ . 1 .]" 2 94 2 16 TYR QE 2 17 LEU MD2 3.000 . 8.500 5.980 5.805 6.273 . 0 0 "[ . 1 .]" 2 95 2 13 GLU HA 2 16 TYR QD 3.000 . 5.400 3.162 2.776 3.806 . 0 0 "[ . 1 .]" 2 96 2 13 GLU HA 2 16 TYR H 3.000 . 3.400 2.885 2.788 2.951 . 0 0 "[ . 1 .]" 2 97 2 13 GLU HB3 2 16 TYR H 3.000 . 5.000 4.702 4.652 4.767 . 0 0 "[ . 1 .]" 2 98 2 13 GLU HB2 2 16 TYR H 3.000 . 5.000 5.094 5.050 5.130 0.130 3 0 "[ . 1 .]" 2 99 2 16 TYR H 2 17 LEU H 3.000 . 3.400 2.519 2.413 2.732 . 0 0 "[ . 1 .]" 2 100 2 12 ABA HB2 2 16 TYR QD 3.000 . 7.000 3.480 3.143 4.940 . 0 0 "[ . 1 .]" 2 101 2 12 ABA HB2 2 16 TYR QE 3.000 . 7.000 4.410 4.137 5.597 . 0 0 "[ . 1 .]" 2 102 2 13 GLU HB3 2 17 LEU H 3.000 . 4.400 4.502 4.430 4.556 0.156 2 0 "[ . 1 .]" 2 103 2 13 GLU HB2 2 17 LEU H 3.000 . 5.700 5.676 5.612 5.721 0.021 4 0 "[ . 1 .]" 2 104 2 17 LEU H 2 18 VAL HB 3.000 . 4.000 4.136 4.080 4.210 0.210 2 0 "[ . 1 .]" 2 105 2 17 LEU QB 2 18 VAL MG1 3.000 . 6.800 5.178 5.102 5.236 . 0 0 "[ . 1 .]" 2 106 2 17 LEU QB 2 18 VAL MG2 3.000 . 5.400 3.358 3.096 3.552 . 0 0 "[ . 1 .]" 2 107 2 17 LEU HA 2 17 LEU HG 2.700 . 3.400 3.466 2.905 3.537 0.137 1 0 "[ . 1 .]" 2 108 2 17 LEU HA 2 17 LEU MD1 2.700 . 3.700 1.994 1.812 2.242 . 0 0 "[ . 1 .]" 2 109 2 17 LEU HA 2 17 LEU MD2 2.700 . 4.400 2.258 1.903 3.694 . 0 0 "[ . 1 .]" 2 110 2 17 LEU QB 2 17 LEU MD1 2.700 . 5.400 2.257 2.150 2.592 . 0 0 "[ . 1 .]" 2 111 2 17 LEU QB 2 17 LEU MD2 2.700 . 5.400 2.286 2.089 2.416 . 0 0 "[ . 1 .]" 2 112 2 18 VAL H 2 18 VAL HB 2.700 . 3.700 2.284 2.181 2.457 . 0 0 "[ . 1 .]" 2 113 2 14 ALA H 2 18 VAL H 3.000 . 5.700 5.625 5.480 5.715 0.015 4 0 "[ . 1 .]" 2 114 2 17 LEU H 2 18 VAL H 3.000 . 5.000 2.140 2.013 2.254 . 0 0 "[ . 1 .]" 2 115 2 15 LEU HA 2 18 VAL H 3.000 . 3.400 3.484 3.434 3.537 0.137 2 0 "[ . 1 .]" 2 116 2 17 LEU QB 2 18 VAL H 3.000 . 6.000 3.002 2.791 3.100 . 0 0 "[ . 1 .]" 2 117 2 18 VAL HA 2 18 VAL MG1 2.700 . 3.700 2.444 2.328 2.575 . 0 0 "[ . 1 .]" 2 118 2 18 VAL HA 2 18 VAL MG2 2.700 . 3.700 2.210 2.047 2.347 . 0 0 "[ . 1 .]" 2 119 2 18 VAL H 2 18 VAL MG1 2.700 . 4.400 3.681 3.609 3.771 . 0 0 "[ . 1 .]" 2 120 2 18 VAL H 2 18 VAL MG2 2.700 . 3.700 2.674 2.359 2.819 . 0 0 "[ . 1 .]" 2 121 2 19 CYS H 2 19 CYS HB3 2.700 . 4.000 3.681 3.315 3.824 . 0 0 "[ . 1 .]" 2 122 2 19 CYS H 2 19 CYS HB2 2.700 . 3.400 2.520 2.332 2.683 . 0 0 "[ . 1 .]" 2 123 2 18 VAL MG1 2 19 CYS HA 3.000 . 6.000 3.516 3.194 3.731 . 0 0 "[ . 1 .]" 2 124 2 18 VAL HA 2 19 CYS H 3.000 . 5.000 3.576 3.506 3.601 . 0 0 "[ . 1 .]" 2 125 2 18 VAL HB 2 19 CYS H 2.700 . 3.700 2.448 2.107 2.889 . 0 0 "[ . 1 .]" 2 126 2 18 VAL MG1 2 19 CYS H 3.000 . 4.400 2.913 2.417 3.413 . 0 0 "[ . 1 .]" 2 127 2 18 VAL MG2 2 19 CYS H 3.000 . 5.200 3.909 3.700 4.133 . 0 0 "[ . 1 .]" 2 128 2 16 TYR HA 2 19 CYS H 3.000 . 5.000 4.274 3.892 4.651 . 0 0 "[ . 1 .]" 2 129 2 18 VAL H 2 19 CYS H 2.700 . 2.700 2.576 2.373 2.736 0.036 4 0 "[ . 1 .]" 2 130 2 19 CYS H 2 20 GLY H 2.700 . 2.700 2.668 2.265 2.767 0.067 1 0 "[ . 1 .]" 2 131 2 19 CYS HB3 2 20 GLY H 3.000 . 5.000 2.778 1.963 3.351 . 0 0 "[ . 1 .]" 2 132 2 19 CYS HB2 2 20 GLY H 3.000 . 5.000 2.123 1.930 2.769 . 0 0 "[ . 1 .]" 2 133 2 16 TYR HA 2 20 GLY H 3.000 . 6.000 3.481 2.959 3.833 . 0 0 "[ . 1 .]" 2 134 2 20 GLY QA 2 22 ARG H 3.000 . 5.000 3.741 2.811 4.392 . 0 0 "[ . 1 .]" 2 135 2 20 GLY QA 2 21 GLU H 3.000 . 4.400 2.381 2.139 2.586 . 0 0 "[ . 1 .]" 2 136 2 21 GLU HA 2 21 GLU QG 2.700 . 6.000 3.255 2.810 3.411 . 0 0 "[ . 1 .]" 2 137 2 22 ARG H 2 22 ARG HD3 2.700 . 6.000 4.720 3.544 5.505 . 0 0 "[ . 1 .]" 2 138 2 22 ARG H 2 22 ARG HD2 2.700 . 6.000 4.776 3.326 5.810 . 0 0 "[ . 1 .]" 2 139 2 22 ARG H 2 22 ARG QG 2.700 . 6.000 3.303 2.721 4.137 . 0 0 "[ . 1 .]" 2 140 2 22 ARG HA 2 22 ARG QG 2.700 . 4.400 2.170 1.916 2.531 . 0 0 "[ . 1 .]" 2 141 2 22 ARG HB3 2 22 ARG HD3 2.700 . 4.400 2.943 2.018 4.159 . 0 0 "[ . 1 .]" 2 142 2 22 ARG HB2 2 22 ARG HD3 2.700 . 4.400 3.033 1.992 4.234 . 0 0 "[ . 1 .]" 2 143 2 22 ARG HB3 2 22 ARG HD2 2.700 . 4.400 3.255 2.160 4.107 . 0 0 "[ . 1 .]" 2 144 2 22 ARG HB2 2 22 ARG HD2 2.700 . 4.400 3.258 2.404 3.971 . 0 0 "[ . 1 .]" 2 145 2 21 GLU QB 2 22 ARG H 3.000 . 6.000 3.427 2.466 3.882 . 0 0 "[ . 1 .]" 2 146 2 21 GLU HA 2 22 ARG H 3.000 . 5.000 3.386 2.299 3.587 . 0 0 "[ . 1 .]" 2 147 2 22 ARG HA 2 22 ARG HB3 2.700 . 3.000 2.757 2.571 2.919 . 0 0 "[ . 1 .]" 2 148 2 22 ARG HA 2 22 ARG HB2 2.700 . 3.000 2.926 2.786 3.017 0.017 15 0 "[ . 1 .]" 2 149 1 2 ILE MD 2 15 LEU QD 2.700 . 5.700 2.930 2.103 3.627 . 0 0 "[ . 1 .]" 2 150 1 1 GLY HA3 1 2 ILE MD 3.000 . 8.000 6.398 4.727 7.209 . 0 0 "[ . 1 .]" 2 151 1 1 GLY HA2 1 2 ILE MD 3.000 . 8.000 5.840 4.447 6.682 . 0 0 "[ . 1 .]" 2 152 1 2 ILE MD 1 3 VAL HA 3.000 . 7.000 5.425 4.823 5.842 . 0 0 "[ . 1 .]" 2 153 1 2 ILE MD 1 4 GLU QB 3.000 . 8.000 6.707 5.300 7.272 . 0 0 "[ . 1 .]" 2 154 1 2 ILE MD 2 16 TYR QB 3.000 . 6.400 8.682 7.758 9.597 3.197 4 15 [*-*+***********] 2 155 1 2 ILE MD 2 12 ABA HA 3.000 . 7.000 6.928 5.313 7.960 0.960 8 3 "[ -. + 1 *]" 2 156 1 1 GLY HA3 1 2 ILE H 2.700 . 3.700 3.316 2.359 3.686 . 0 0 "[ . 1 .]" 2 157 1 1 GLY HA2 1 2 ILE H 2.700 . 3.700 2.544 2.132 3.264 . 0 0 "[ . 1 .]" 2 158 1 2 ILE MD 2 15 LEU HG 3.000 . 7.000 4.591 3.177 5.556 . 0 0 "[ . 1 .]" 2 159 1 2 ILE HA 2 15 LEU QD 3.000 . 6.000 6.107 5.293 6.699 0.699 15 4 "[ . *-* +]" 2 160 1 2 ILE MD 1 3 VAL H 3.000 . 5.400 4.853 4.343 5.191 . 0 0 "[ . 1 .]" 2 161 1 2 ILE HA 1 3 VAL H 2.700 . 2.700 3.486 3.425 3.575 0.875 13 15 [***********-+**] 2 162 1 4 GLU QB 2 15 LEU QD 2.700 . 7.000 8.766 8.282 9.032 2.032 3 15 [**+-***********] 2 163 1 4 GLU QB 2 11 LEU MD1 3.000 . 8.000 7.273 7.098 7.444 . 0 0 "[ . 1 .]" 2 164 1 4 GLU QB 2 11 LEU MD2 3.000 . 8.000 6.179 5.955 6.280 . 0 0 "[ . 1 .]" 2 165 1 3 VAL HA 1 4 GLU H 3.000 . 3.400 3.372 3.310 3.433 0.033 7 0 "[ . 1 .]" 2 166 1 4 GLU H 2 15 LEU QD 3.000 . 6.000 8.008 7.569 8.262 2.262 1 15 [+**-***********] 2 167 1 4 GLU HA 2 15 LEU QD 3.000 . 5.000 9.869 9.477 10.186 5.186 9 15 [***-****+******] 2 168 1 5 GLN HA 1 5 GLN QG 2.700 . 4.700 2.232 1.948 2.993 . 0 0 "[ . 1 .]" 2 169 1 4 GLU HA 1 5 GLN H 3.000 . 3.400 3.425 3.285 3.521 0.121 15 0 "[ . 1 .]" 2 170 1 5 GLN HA 1 6 CYS H 3.000 . 5.000 3.515 3.300 3.598 . 0 0 "[ . 1 .]" 2 171 1 8 THR HA 1 8 THR HG1 2.700 . 4.400 2.286 2.062 2.492 . 0 0 "[ . 1 .]" 2 stop_ save_ save_distance_constraint_statistics_3 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 3 _Distance_constraint_stats_list.Constraint_count 22 _Distance_constraint_stats_list.Viol_count 229 _Distance_constraint_stats_list.Viol_total 5109.700 _Distance_constraint_stats_list.Viol_max 18.624 _Distance_constraint_stats_list.Viol_rms 3.3939 _Distance_constraint_stats_list.Viol_average_all_restraints 1.0323 _Distance_constraint_stats_list.Viol_average_violations_only 1.4875 _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 GLY 245.770 18.624 13 15 [****-*******+**] 2 7 CYS 1.498 0.666 11 1 "[ . 1+ .]" 2 8 GLY 16.177 0.846 8 15 [*******+*****-*] 2 9 SER 7.407 0.659 2 2 "[ + . - .]" 2 10 ASP 2.498 0.503 5 1 "[ + 1 .]" 2 11 LEU 17.950 0.846 8 15 [*******+*****-*] 2 12 ABA 1.818 0.254 14 0 "[ . 1 .]" 2 13 GLU 22.855 0.818 13 15 [****-*******+**] 2 14 ALA 13.937 0.795 6 13 "[****-+* *1*****]" 2 15 LEU 2.272 0.368 1 0 "[ . 1 .]" 2 16 TYR 38.136 2.259 2 15 [*+**-**********] 2 17 LEU 15.449 0.818 13 15 [****-*******+**] 2 18 VAL 11.439 0.795 6 12 "[*-**.+* *1*****]" 2 19 CYS 0.987 0.241 8 0 "[ . 1 .]" 2 20 GLY 283.100 18.624 13 15 [****-*******+**] 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 2 7 CYS O 2 11 LEU H . 2.300 2.600 2.449 1.634 2.651 0.666 11 1 "[ . 1+ .]" 3 2 2 7 CYS O 2 11 LEU N . 2.700 3.300 3.205 2.467 3.421 0.233 11 0 "[ . 1 .]" 3 3 2 8 GLY O 2 11 LEU H . 2.300 2.600 1.574 1.454 1.729 0.846 8 15 [*******+*****-*] 3 4 2 8 GLY O 2 11 LEU N . 2.700 3.300 2.415 2.373 2.449 0.327 8 0 "[ . 1 .]" 3 5 2 8 GLY O 2 12 ABA N . 2.700 3.300 3.274 2.855 3.485 0.185 13 0 "[ . 1 .]" 3 6 2 10 ASP O 2 14 ALA H . 2.300 2.600 2.136 1.797 2.322 0.503 5 1 "[ + 1 .]" 3 7 2 10 ASP O 2 14 ALA N . 2.700 3.300 3.097 2.767 3.286 . 0 0 "[ . 1 .]" 3 8 2 11 LEU O 2 15 LEU H . 2.300 2.600 2.239 1.932 2.385 0.368 1 0 "[ . 1 .]" 3 9 2 11 LEU O 2 15 LEU N . 2.700 3.300 3.208 2.891 3.365 0.065 7 0 "[ . 1 .]" 3 10 2 12 ABA O 2 16 TYR H . 2.300 2.600 2.332 2.046 2.592 0.254 14 0 "[ . 1 .]" 3 11 2 12 ABA O 2 16 TYR N . 2.700 3.300 3.060 2.767 3.318 0.018 12 0 "[ . 1 .]" 3 12 2 13 GLU O 2 17 LEU H . 2.300 2.600 1.559 1.482 1.785 0.818 13 15 [****-*******+**] 3 13 2 13 GLU O 2 17 LEU N . 2.700 3.300 2.413 2.309 2.725 0.391 12 0 "[ . 1 .]" 3 14 2 14 ALA O 2 18 VAL H . 2.300 2.600 1.738 1.505 2.275 0.795 6 12 "[*-**.+* *1*****]" 3 15 2 14 ALA O 2 18 VAL N . 2.700 3.300 2.525 2.346 3.097 0.354 6 0 "[ . 1 .]" 3 16 2 15 LEU O 2 19 CYS H . 2.300 2.600 2.255 2.059 2.404 0.241 8 0 "[ . 1 .]" 3 17 2 15 LEU O 2 19 CYS N . 2.700 3.300 3.138 2.987 3.306 0.006 11 0 "[ . 1 .]" 3 18 2 9 SER O 2 13 GLU H . 2.300 2.600 1.907 1.641 2.148 0.659 2 2 "[ + . - .]" 3 19 2 9 SER O 2 13 GLU N . 2.700 3.300 2.605 2.441 2.787 0.259 2 0 "[ . 1 .]" 3 20 2 16 TYR O 2 20 GLY H . 2.300 2.600 4.310 3.235 4.859 2.259 2 15 [*+**-**********] 3 21 2 16 TYR O 2 20 GLY N . 2.700 3.300 4.078 3.304 4.509 1.209 11 12 "[-***. ***+****]" 3 22 1 1 GLY N 2 20 GLY O . 2.700 3.300 19.685 17.684 21.924 18.624 13 15 [****-*******+**] 3 stop_ save_
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