NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
468275 | 1a1t | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1a1t 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 95 _Distance_constraint_stats_list.Viol_count 246 _Distance_constraint_stats_list.Viol_total 142.896 _Distance_constraint_stats_list.Viol_max 0.093 _Distance_constraint_stats_list.Viol_rms 0.0091 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0024 _Distance_constraint_stats_list.Viol_average_violations_only 0.0232 _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 2 12 THR 0.820 0.059 8 0 "[ . 1 . 2 .]" 2 13 VAL 1.127 0.059 8 0 "[ . 1 . 2 .]" 2 14 LYS 0.307 0.026 13 0 "[ . 1 . 2 .]" 2 15 CYS 0.146 0.047 17 0 "[ . 1 . 2 .]" 2 16 PHE 0.369 0.064 17 0 "[ . 1 . 2 .]" 2 17 ASN 1.176 0.064 17 0 "[ . 1 . 2 .]" 2 18 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 19 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 20 LYS 0.627 0.070 15 0 "[ . 1 . 2 .]" 2 21 GLU 0.553 0.070 15 0 "[ . 1 . 2 .]" 2 22 GLY 0.011 0.011 17 0 "[ . 1 . 2 .]" 2 23 HIS 1.330 0.050 3 0 "[ . 1 . 2 .]" 2 24 ILE 0.446 0.050 3 0 "[ . 1 . 2 .]" 2 25 ALA 0.013 0.009 6 0 "[ . 1 . 2 .]" 2 26 LYS 0.527 0.043 8 0 "[ . 1 . 2 .]" 2 27 ASN 0.538 0.043 8 0 "[ . 1 . 2 .]" 2 28 CYS 0.762 0.042 2 0 "[ . 1 . 2 .]" 2 29 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 30 ALA 0.930 0.093 2 0 "[ . 1 . 2 .]" 2 31 PRO 0.930 0.093 2 0 "[ . 1 . 2 .]" 2 32 ARG 0.168 0.043 11 0 "[ . 1 . 2 .]" 2 33 LYS 0.056 0.009 18 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 2 16 PHE H 2 17 ASN H . . 2.700 2.707 2.657 2.764 0.064 17 0 "[ . 1 . 2 .]" 1 2 2 17 ASN H 2 18 CYS H . . 2.700 2.373 2.009 2.590 . 0 0 "[ . 1 . 2 .]" 1 3 2 18 CYS H 2 19 GLY H . . 2.700 2.197 1.901 2.366 . 0 0 "[ . 1 . 2 .]" 1 4 2 19 GLY H 2 20 LYS H . . 2.700 2.039 1.975 2.473 . 0 0 "[ . 1 . 2 .]" 1 5 2 22 GLY H 2 23 HIS H . . 2.700 2.123 1.824 2.711 0.011 17 0 "[ . 1 . 2 .]" 1 6 2 25 ALA H 2 26 LYS H . . 3.300 2.815 2.796 2.844 . 0 0 "[ . 1 . 2 .]" 1 7 2 26 LYS H 2 27 ASN H . . 2.700 2.721 2.696 2.743 0.043 8 0 "[ . 1 . 2 .]" 1 8 2 27 ASN H 2 28 CYS H . . 2.700 2.517 2.398 2.651 . 0 0 "[ . 1 . 2 .]" 1 9 2 29 ARG H 2 30 ALA H . . 2.700 2.445 2.330 2.555 . 0 0 "[ . 1 . 2 .]" 1 10 2 12 THR HA 2 13 VAL H . . 2.700 2.733 2.709 2.759 0.059 8 0 "[ . 1 . 2 .]" 1 11 2 13 VAL HA 2 14 LYS H . . 2.700 2.375 2.368 2.391 . 0 0 "[ . 1 . 2 .]" 1 12 2 14 LYS HA 2 15 CYS H . . 2.700 2.245 2.190 2.285 . 0 0 "[ . 1 . 2 .]" 1 13 2 15 CYS HA 2 16 PHE H . . 2.700 2.223 2.220 2.228 . 0 0 "[ . 1 . 2 .]" 1 14 2 19 GLY H 2 19 GLY HA2 . . 2.700 2.377 2.357 2.400 . 0 0 "[ . 1 . 2 .]" 1 15 2 20 LYS HA 2 21 GLU H . . 2.700 2.472 2.233 2.770 0.070 15 0 "[ . 1 . 2 .]" 1 16 2 21 GLU HA 2 22 GLY H . . 2.700 2.260 2.202 2.332 . 0 0 "[ . 1 . 2 .]" 1 17 2 23 HIS HA 2 24 ILE H . . 2.700 2.421 2.402 2.456 . 0 0 "[ . 1 . 2 .]" 1 18 2 24 ILE HA 2 25 ALA H . . 2.700 2.430 2.402 2.481 . 0 0 "[ . 1 . 2 .]" 1 19 2 28 CYS HA 2 29 ARG H . . 2.700 2.268 2.232 2.337 . 0 0 "[ . 1 . 2 .]" 1 20 2 30 ALA HA 2 31 PRO HD2 . . 2.700 2.735 2.652 2.793 0.093 2 0 "[ . 1 . 2 .]" 1 21 2 30 ALA HA 2 31 PRO HD3 . . 2.700 2.009 1.968 2.042 . 0 0 "[ . 1 . 2 .]" 1 22 2 13 VAL HB 2 14 LYS H . . 2.700 2.709 2.667 2.726 0.026 13 0 "[ . 1 . 2 .]" 1 23 2 13 VAL HB 2 24 ILE MG . . 3.800 2.259 1.956 2.637 . 0 0 "[ . 1 . 2 .]" 1 24 2 13 VAL MG2 2 22 GLY HA2 . . 5.000 4.038 3.936 4.110 . 0 0 "[ . 1 . 2 .]" 1 25 2 13 VAL MG2 2 22 GLY H . . 5.500 3.339 3.145 3.516 . 0 0 "[ . 1 . 2 .]" 1 26 2 13 VAL MG2 2 23 HIS H . . 5.500 3.361 2.940 3.958 . 0 0 "[ . 1 . 2 .]" 1 27 2 13 VAL H 2 22 GLY H . . 5.000 4.400 3.960 4.648 . 0 0 "[ . 1 . 2 .]" 1 28 2 14 LYS HA 2 21 GLU HA . . 2.700 1.970 1.910 2.060 . 0 0 "[ . 1 . 2 .]" 1 29 2 14 LYS HA 2 22 GLY H . . 5.000 3.320 3.064 3.607 . 0 0 "[ . 1 . 2 .]" 1 30 2 15 CYS HA 2 15 CYS HB2 . . 2.700 2.466 2.460 2.473 . 0 0 "[ . 1 . 2 .]" 1 31 2 15 CYS H 2 15 CYS HB3 . . 2.700 2.479 2.464 2.509 . 0 0 "[ . 1 . 2 .]" 1 32 2 15 CYS H 2 15 CYS HB2 . . 2.700 2.596 2.489 2.662 . 0 0 "[ . 1 . 2 .]" 1 33 2 15 CYS HA 2 24 ILE HA . . 3.300 2.084 1.971 2.314 . 0 0 "[ . 1 . 2 .]" 1 34 2 15 CYS H 2 21 GLU HA . . 3.300 3.067 2.885 3.192 . 0 0 "[ . 1 . 2 .]" 1 35 2 15 CYS HB3 2 19 GLY H . . 3.300 2.279 1.976 2.372 . 0 0 "[ . 1 . 2 .]" 1 36 2 15 CYS HB3 2 20 LYS H . . 2.700 1.945 1.889 2.747 0.047 17 0 "[ . 1 . 2 .]" 1 37 2 15 CYS HB3 2 18 CYS H . . 3.300 3.030 2.744 3.200 . 0 0 "[ . 1 . 2 .]" 1 38 2 15 CYS HB2 2 23 HIS HD2 . . 3.300 3.298 3.259 3.316 0.016 17 0 "[ . 1 . 2 .]" 1 39 2 15 CYS HA 2 25 ALA H . . 5.000 2.814 2.622 2.993 . 0 0 "[ . 1 . 2 .]" 1 40 2 16 PHE HB2 2 25 ALA MB . . 3.800 2.767 2.439 2.935 . 0 0 "[ . 1 . 2 .]" 1 41 2 16 PHE H 2 25 ALA MB . . 5.500 2.896 2.545 3.179 . 0 0 "[ . 1 . 2 .]" 1 42 2 16 PHE HA 2 19 GLY H . . 5.000 4.323 4.212 4.403 . 0 0 "[ . 1 . 2 .]" 1 43 2 17 ASN HA 2 17 ASN HB2 . . 2.700 2.651 2.630 2.668 . 0 0 "[ . 1 . 2 .]" 1 44 2 17 ASN H 2 17 ASN HB3 . . 2.700 2.722 2.686 2.744 0.044 3 0 "[ . 1 . 2 .]" 1 45 2 17 ASN H 2 17 ASN HB2 . . 2.700 2.507 2.392 2.707 0.007 17 0 "[ . 1 . 2 .]" 1 46 2 17 ASN H 2 25 ALA MB . . 3.800 2.817 2.747 2.962 . 0 0 "[ . 1 . 2 .]" 1 47 2 17 ASN HB2 2 25 ALA MB . . 3.200 2.002 1.928 2.128 . 0 0 "[ . 1 . 2 .]" 1 48 2 17 ASN HB3 2 17 ASN HD21 . . 2.700 2.222 2.137 2.276 . 0 0 "[ . 1 . 2 .]" 1 49 2 17 ASN HD22 2 30 ALA MB . . 3.200 2.361 2.098 2.503 . 0 0 "[ . 1 . 2 .]" 1 50 2 17 ASN HD21 2 30 ALA MB . . 5.500 1.998 1.910 2.309 . 0 0 "[ . 1 . 2 .]" 1 51 2 17 ASN HD21 2 28 CYS HB3 . . 5.000 2.957 2.764 3.243 . 0 0 "[ . 1 . 2 .]" 1 52 2 17 ASN HD22 2 33 LYS H . . 3.300 3.280 3.124 3.309 0.009 18 0 "[ . 1 . 2 .]" 1 53 2 17 ASN HD22 2 32 ARG HA . . 3.300 3.286 3.102 3.343 0.043 11 0 "[ . 1 . 2 .]" 1 54 2 17 ASN HB3 2 18 CYS H . . 2.700 2.118 1.898 2.474 . 0 0 "[ . 1 . 2 .]" 1 55 2 18 CYS H 2 18 CYS HB3 . . 3.300 2.852 2.730 3.101 . 0 0 "[ . 1 . 2 .]" 1 56 2 18 CYS HB2 2 20 LYS H . . 5.000 4.145 3.192 4.269 . 0 0 "[ . 1 . 2 .]" 1 57 2 18 CYS HA 2 18 CYS HB2 . . 2.700 2.476 2.462 2.498 . 0 0 "[ . 1 . 2 .]" 1 58 2 18 CYS HA 2 18 CYS HB3 . . 2.700 2.418 2.398 2.431 . 0 0 "[ . 1 . 2 .]" 1 59 2 18 CYS HB2 2 30 ALA MB . . 5.500 4.606 4.464 4.645 . 0 0 "[ . 1 . 2 .]" 1 60 2 18 CYS HB3 2 30 ALA MB . . 5.500 3.276 3.157 3.320 . 0 0 "[ . 1 . 2 .]" 1 61 2 20 LYS H 2 20 LYS HB2 . . 2.700 2.340 2.032 2.429 . 0 0 "[ . 1 . 2 .]" 1 62 2 20 LYS HB2 2 23 HIS HE1 . . 3.300 2.896 1.992 3.309 0.009 21 0 "[ . 1 . 2 .]" 1 63 2 20 LYS HB3 2 23 HIS HE1 . . 3.300 3.122 2.325 3.307 0.007 2 0 "[ . 1 . 2 .]" 1 64 2 23 HIS HB2 2 23 HIS HD2 . . 3.300 2.844 2.813 2.905 . 0 0 "[ . 1 . 2 .]" 1 65 2 23 HIS HB2 2 24 ILE H . . 2.700 2.712 2.616 2.750 0.050 3 0 "[ . 1 . 2 .]" 1 66 2 23 HIS HD2 2 25 ALA HA . . 5.000 3.780 3.637 3.889 . 0 0 "[ . 1 . 2 .]" 1 67 2 23 HIS HD2 2 28 CYS HA . . 3.300 2.207 2.053 2.358 . 0 0 "[ . 1 . 2 .]" 1 68 2 23 HIS HD2 2 28 CYS HB2 . . 3.300 2.188 2.087 2.455 . 0 0 "[ . 1 . 2 .]" 1 69 2 23 HIS HD2 2 28 CYS H . . 3.300 3.330 3.306 3.342 0.042 2 0 "[ . 1 . 2 .]" 1 70 2 23 HIS HD2 2 27 ASN H . . 5.000 4.060 3.949 4.201 . 0 0 "[ . 1 . 2 .]" 1 71 2 23 HIS HD2 2 27 ASN HB2 . . 5.000 3.716 3.321 3.898 . 0 0 "[ . 1 . 2 .]" 1 72 2 23 HIS HD2 2 27 ASN HB3 . . 5.000 4.509 4.247 4.805 . 0 0 "[ . 1 . 2 .]" 1 73 2 23 HIS HB2 2 27 ASN HB3 . . 3.300 3.148 2.934 3.309 0.009 9 0 "[ . 1 . 2 .]" 1 74 2 24 ILE HB 2 24 ILE MD . . 3.200 2.331 2.172 2.367 . 0 0 "[ . 1 . 2 .]" 1 75 2 24 ILE H 2 24 ILE MG . . 3.200 2.573 2.393 2.646 . 0 0 "[ . 1 . 2 .]" 1 76 2 24 ILE H 2 27 ASN HB2 . . 5.000 2.210 1.978 2.355 . 0 0 "[ . 1 . 2 .]" 1 77 2 24 ILE H 2 27 ASN HD21 . . 5.000 3.197 2.270 3.724 . 0 0 "[ . 1 . 2 .]" 1 78 2 24 ILE QG 2 26 LYS H . . 3.200 1.870 1.820 1.912 . 0 0 "[ . 1 . 2 .]" 1 79 2 24 ILE MD 2 26 LYS HB2 . . 3.300 1.958 1.869 2.070 . 0 0 "[ . 1 . 2 .]" 1 80 2 24 ILE MD 2 26 LYS HG3 . . 3.300 1.983 1.772 2.131 . 0 0 "[ . 1 . 2 .]" 1 81 2 24 ILE MD 2 26 LYS QE . . 4.600 3.341 3.186 3.388 . 0 0 "[ . 1 . 2 .]" 1 82 2 24 ILE HB 2 25 ALA H . . 2.700 2.621 2.502 2.709 0.009 6 0 "[ . 1 . 2 .]" 1 83 2 24 ILE QG 2 27 ASN HD21 . . 3.500 1.956 1.865 2.563 . 0 0 "[ . 1 . 2 .]" 1 84 2 24 ILE QG 2 27 ASN HD22 . . 3.500 2.968 2.648 3.095 . 0 0 "[ . 1 . 2 .]" 1 85 2 25 ALA HA 2 28 CYS HB2 . . 2.700 1.917 1.889 1.937 . 0 0 "[ . 1 . 2 .]" 1 86 2 25 ALA HA 2 28 CYS H . . 3.300 3.153 3.028 3.304 0.004 8 0 "[ . 1 . 2 .]" 1 87 2 25 ALA MB 2 26 LYS H . . 3.800 2.709 2.616 2.774 . 0 0 "[ . 1 . 2 .]" 1 88 2 26 LYS HB2 2 27 ASN H . . 3.300 2.664 2.599 2.732 . 0 0 "[ . 1 . 2 .]" 1 89 2 26 LYS H 2 26 LYS HB2 . . 3.300 2.559 2.442 2.697 . 0 0 "[ . 1 . 2 .]" 1 90 2 26 LYS HA 2 26 LYS HB3 . . 2.700 2.433 2.370 2.492 . 0 0 "[ . 1 . 2 .]" 1 91 2 27 ASN H 2 27 ASN HB2 . . 2.700 2.359 2.283 2.556 . 0 0 "[ . 1 . 2 .]" 1 92 2 28 CYS H 2 28 CYS HB2 . . 2.700 2.659 2.570 2.706 0.006 23 0 "[ . 1 . 2 .]" 1 93 2 28 CYS H 2 28 CYS HB3 . . 2.700 2.480 2.437 2.536 . 0 0 "[ . 1 . 2 .]" 1 94 2 28 CYS HA 2 28 CYS HB2 . . 2.700 2.468 2.444 2.500 . 0 0 "[ . 1 . 2 .]" 1 95 2 31 PRO HA 2 32 ARG H . . 2.700 2.299 2.231 2.344 . 0 0 "[ . 1 . 2 .]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 18 _Distance_constraint_stats_list.Viol_count 61 _Distance_constraint_stats_list.Viol_total 49.568 _Distance_constraint_stats_list.Viol_max 0.076 _Distance_constraint_stats_list.Viol_rms 0.0135 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0044 _Distance_constraint_stats_list.Viol_average_violations_only 0.0325 _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 2 13 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 14 LYS 0.198 0.041 13 0 "[ . 1 . 2 .]" 2 16 PHE 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 17 ASN 1.243 0.076 15 0 "[ . 1 . 2 .]" 2 18 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 19 GLY 0.542 0.064 15 0 "[ . 1 . 2 .]" 2 21 GLU 0.198 0.041 13 0 "[ . 1 . 2 .]" 2 23 HIS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 24 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 26 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 37 TRP 1.785 0.076 15 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 2 13 VAL MG2 2 23 HIS HA . . 3.800 3.048 2.721 3.239 . 0 0 "[ . 1 . 2 .]" 2 2 2 14 LYS HA 2 21 GLU HG2 . . 3.300 3.290 3.183 3.341 0.041 13 0 "[ . 1 . 2 .]" 2 3 2 14 LYS QD 2 16 PHE QR . . 8.100 3.091 2.087 4.970 . 0 0 "[ . 1 . 2 .]" 2 4 2 14 LYS QG 2 16 PHE QR . . 8.100 3.212 2.694 4.345 . 0 0 "[ . 1 . 2 .]" 2 5 2 14 LYS QD 2 37 TRP HZ3 . . 5.800 4.117 2.879 5.218 . 0 0 "[ . 1 . 2 .]" 2 6 2 14 LYS QG 2 37 TRP HZ3 . . 5.800 4.323 3.324 5.184 . 0 0 "[ . 1 . 2 .]" 2 7 2 14 LYS QE 2 37 TRP HZ3 . . 4.100 2.591 1.983 3.374 . 0 0 "[ . 1 . 2 .]" 2 8 2 14 LYS QE 2 16 PHE QR . . 6.400 2.766 1.963 3.730 . 0 0 "[ . 1 . 2 .]" 2 9 2 16 PHE HA 2 37 TRP HZ2 . . 3.300 2.109 1.972 2.427 . 0 0 "[ . 1 . 2 .]" 2 10 2 16 PHE HD1 2 37 TRP HZ2 . . 2.700 2.326 2.070 2.618 . 0 0 "[ . 1 . 2 .]" 2 11 2 17 ASN HA 2 37 TRP HE1 . . 5.000 3.250 3.071 3.428 . 0 0 "[ . 1 . 2 .]" 2 12 2 17 ASN HA 2 37 TRP HD1 . . 5.000 5.050 5.026 5.076 0.076 15 0 "[ . 1 . 2 .]" 2 13 2 18 CYS HA 2 37 TRP HD1 . . 5.000 3.198 2.955 3.470 . 0 0 "[ . 1 . 2 .]" 2 14 2 19 GLY HA2 2 37 TRP HD1 . . 5.000 4.680 4.437 4.996 . 0 0 "[ . 1 . 2 .]" 2 15 2 19 GLY HA3 2 37 TRP HD1 . . 5.000 3.752 3.535 4.216 . 0 0 "[ . 1 . 2 .]" 2 16 2 19 GLY HA3 2 37 TRP HE3 . . 3.300 3.313 3.168 3.364 0.064 15 0 "[ . 1 . 2 .]" 2 17 2 19 GLY HA2 2 37 TRP HE3 . . 5.000 3.860 3.694 4.011 . 0 0 "[ . 1 . 2 .]" 2 18 2 24 ILE MD 2 26 LYS HG2 . . 3.800 2.881 2.716 3.137 . 0 0 "[ . 1 . 2 .]" 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 20 _Distance_constraint_stats_list.Viol_count 72 _Distance_constraint_stats_list.Viol_total 4.358 _Distance_constraint_stats_list.Viol_max 0.012 _Distance_constraint_stats_list.Viol_rms 0.0013 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0003 _Distance_constraint_stats_list.Viol_average_violations_only 0.0024 _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 G 0.005 0.003 2 0 "[ . 1 . 2 .]" 1 2 G 0.000 0.000 3 0 "[ . 1 . 2 .]" 1 3 A 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 4 C 0.003 0.003 2 0 "[ . 1 . 2 .]" 1 5 U 0.004 0.001 16 0 "[ . 1 . 2 .]" 1 6 A 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 7 G 0.003 0.003 11 0 "[ . 1 . 2 .]" 1 8 C 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 9 G 0.006 0.004 20 0 "[ . 1 . 2 .]" 1 10 G 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 11 A 0.110 0.012 13 0 "[ . 1 . 2 .]" 1 12 G 0.002 0.002 12 0 "[ . 1 . 2 .]" 1 13 G 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 14 C 0.029 0.004 20 0 "[ . 1 . 2 .]" 1 15 U 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 16 A 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 17 G 0.006 0.002 25 0 "[ . 1 . 2 .]" 1 18 U 0.003 0.001 22 0 "[ . 1 . 2 .]" 1 19 C 0.001 0.001 17 0 "[ . 1 . 2 .]" 1 20 C 0.002 0.000 10 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 G C4' 1 1 G O4' . . 1.400 1.379 1.258 1.403 0.003 2 0 "[ . 1 . 2 .]" 3 2 1 2 G C4' 1 2 G O4' . . 1.400 1.368 1.261 1.400 0.000 3 0 "[ . 1 . 2 .]" 3 3 1 3 A C4' 1 3 A O4' . . 1.400 1.320 1.228 1.373 . 0 0 "[ . 1 . 2 .]" 3 4 1 4 C C4' 1 4 C O4' . . 1.400 1.280 1.079 1.403 0.003 2 0 "[ . 1 . 2 .]" 3 5 1 5 U C4' 1 5 U O4' . . 1.400 1.303 1.089 1.401 0.001 16 0 "[ . 1 . 2 .]" 3 6 1 6 A C4' 1 6 A O4' . . 1.400 1.225 1.138 1.304 . 0 0 "[ . 1 . 2 .]" 3 7 1 7 G C4' 1 7 G O4' . . 1.400 1.322 1.201 1.403 0.003 11 0 "[ . 1 . 2 .]" 3 8 1 8 C C4' 1 8 C O4' . . 1.400 1.211 1.073 1.396 . 0 0 "[ . 1 . 2 .]" 3 9 1 9 G C4' 1 9 G O4' . . 1.400 1.304 1.107 1.404 0.004 20 0 "[ . 1 . 2 .]" 3 10 1 10 G C4' 1 10 G O4' . . 1.400 1.255 1.072 1.382 . 0 0 "[ . 1 . 2 .]" 3 11 1 11 A C4' 1 11 A O4' . . 1.400 1.396 1.288 1.412 0.012 13 0 "[ . 1 . 2 .]" 3 12 1 12 G C4' 1 12 G O4' . . 1.400 1.189 1.075 1.402 0.002 12 0 "[ . 1 . 2 .]" 3 13 1 13 G C4' 1 13 G O4' . . 1.400 1.257 1.197 1.339 . 0 0 "[ . 1 . 2 .]" 3 14 1 14 C C4' 1 14 C O4' . . 1.400 1.383 1.314 1.404 0.004 20 0 "[ . 1 . 2 .]" 3 15 1 15 U C4' 1 15 U O4' . . 1.400 1.154 1.083 1.235 . 0 0 "[ . 1 . 2 .]" 3 16 1 16 A C4' 1 16 A O4' . . 1.400 1.295 1.207 1.386 . 0 0 "[ . 1 . 2 .]" 3 17 1 17 G C4' 1 17 G O4' . . 1.400 1.379 1.305 1.402 0.002 25 0 "[ . 1 . 2 .]" 3 18 1 18 U C4' 1 18 U O4' . . 1.400 1.335 1.151 1.401 0.001 22 0 "[ . 1 . 2 .]" 3 19 1 19 C C4' 1 19 C O4' . . 1.400 1.347 1.263 1.401 0.001 17 0 "[ . 1 . 2 .]" 3 20 1 20 C C4' 1 20 C O4' . . 1.400 1.379 1.189 1.400 0.000 10 0 "[ . 1 . 2 .]" 3 stop_ save_ save_distance_constraint_statistics_4 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 4 _Distance_constraint_stats_list.Constraint_count 50 _Distance_constraint_stats_list.Viol_count 137 _Distance_constraint_stats_list.Viol_total 107.025 _Distance_constraint_stats_list.Viol_max 0.137 _Distance_constraint_stats_list.Viol_rms 0.0149 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0034 _Distance_constraint_stats_list.Viol_average_violations_only 0.0312 _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 2 3 LYS 0.109 0.040 22 0 "[ . 1 . 2 .]" 2 4 GLY 0.171 0.040 22 0 "[ . 1 . 2 .]" 2 5 ASN 0.065 0.027 22 0 "[ . 1 . 2 .]" 2 6 PHE 0.385 0.049 13 0 "[ . 1 . 2 .]" 2 7 ARG 0.596 0.053 13 0 "[ . 1 . 2 .]" 2 8 ASN 2.080 0.119 17 0 "[ . 1 . 2 .]" 2 9 GLN 0.287 0.047 10 0 "[ . 1 . 2 .]" 2 10 ARG 0.386 0.048 8 0 "[ . 1 . 2 .]" 2 11 LYS 0.971 0.137 4 0 "[ . 1 . 2 .]" 2 12 THR 1.193 0.137 4 0 "[ . 1 . 2 .]" 2 13 VAL 1.846 0.119 17 0 "[ . 1 . 2 .]" 2 14 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 21 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 22 GLY 0.010 0.010 20 0 "[ . 1 . 2 .]" 2 24 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 2 3 LYS H 2 4 GLY H . . 2.700 2.704 2.692 2.740 0.040 22 0 "[ . 1 . 2 .]" 4 2 2 4 GLY H 2 5 ASN H . . 2.700 2.699 2.673 2.727 0.027 22 0 "[ . 1 . 2 .]" 4 3 2 5 ASN H 2 6 PHE H . . 2.700 2.663 2.640 2.702 0.002 22 0 "[ . 1 . 2 .]" 4 4 2 6 PHE H 2 7 ARG H . . 2.700 2.714 2.679 2.749 0.049 13 0 "[ . 1 . 2 .]" 4 5 2 7 ARG H 2 8 ASN H . . 2.700 2.705 2.683 2.753 0.053 13 0 "[ . 1 . 2 .]" 4 6 2 8 ASN H 2 9 GLN H . . 2.700 2.692 2.674 2.715 0.015 22 0 "[ . 1 . 2 .]" 4 7 2 9 GLN H 2 10 ARG H . . 2.700 2.703 2.679 2.734 0.034 18 0 "[ . 1 . 2 .]" 4 8 2 10 ARG H 2 11 LYS H . . 2.700 2.657 2.549 2.748 0.048 8 0 "[ . 1 . 2 .]" 4 9 2 11 LYS H 2 12 THR H . . 2.700 2.684 2.447 2.837 0.137 4 0 "[ . 1 . 2 .]" 4 10 2 4 GLY HA2 2 6 PHE H . . 5.000 3.443 3.322 3.708 . 0 0 "[ . 1 . 2 .]" 4 11 2 5 ASN HA 2 7 ARG H . . 5.000 3.376 3.277 3.566 . 0 0 "[ . 1 . 2 .]" 4 12 2 6 PHE HA 2 8 ASN H . . 5.000 3.219 3.141 3.312 . 0 0 "[ . 1 . 2 .]" 4 13 2 7 ARG HA 2 9 GLN H . . 5.000 3.425 3.209 3.829 . 0 0 "[ . 1 . 2 .]" 4 14 2 8 ASN HA 2 10 ARG H . . 5.000 3.342 3.245 3.507 . 0 0 "[ . 1 . 2 .]" 4 15 2 3 LYS HA 2 4 GLY H . . 2.700 2.560 2.468 2.681 . 0 0 "[ . 1 . 2 .]" 4 16 2 6 PHE HA 2 9 GLN QG . . 5.800 3.951 3.467 5.050 . 0 0 "[ . 1 . 2 .]" 4 17 2 6 PHE QR 2 24 ILE MG . . 7.800 4.414 3.197 5.147 . 0 0 "[ . 1 . 2 .]" 4 18 2 6 PHE QR 2 8 ASN QB . . 8.100 5.671 5.056 5.858 . 0 0 "[ . 1 . 2 .]" 4 19 2 8 ASN QB 2 9 GLN QG . . 6.600 4.446 3.970 4.872 . 0 0 "[ . 1 . 2 .]" 4 20 2 8 ASN HA 2 13 VAL MG1 . . 5.500 3.412 3.281 3.632 . 0 0 "[ . 1 . 2 .]" 4 21 2 8 ASN QB 2 24 ILE MG . . 6.300 3.961 3.173 4.226 . 0 0 "[ . 1 . 2 .]" 4 22 2 8 ASN QB 2 13 VAL MG2 . . 6.300 3.664 3.344 3.813 . 0 0 "[ . 1 . 2 .]" 4 23 2 8 ASN HD21 2 13 VAL MG1 . . 3.800 1.812 1.760 2.407 . 0 0 "[ . 1 . 2 .]" 4 24 2 8 ASN HD22 2 13 VAL MG1 . . 3.800 2.652 1.817 2.729 . 0 0 "[ . 1 . 2 .]" 4 25 2 8 ASN HD21 2 13 VAL MG2 . . 3.800 2.940 2.558 2.988 . 0 0 "[ . 1 . 2 .]" 4 26 2 8 ASN HD22 2 13 VAL MG2 . . 3.800 2.440 2.188 3.100 . 0 0 "[ . 1 . 2 .]" 4 27 2 8 ASN HD21 2 24 ILE MG . . 5.500 2.522 1.878 2.917 . 0 0 "[ . 1 . 2 .]" 4 28 2 8 ASN HD22 2 24 ILE MG . . 5.500 1.767 1.705 2.761 . 0 0 "[ . 1 . 2 .]" 4 29 2 8 ASN HD21 2 13 VAL HB . . 3.300 2.949 2.835 3.419 0.119 17 0 "[ . 1 . 2 .]" 4 30 2 8 ASN HD22 2 13 VAL HB . . 3.300 3.342 2.626 3.402 0.102 15 0 "[ . 1 . 2 .]" 4 31 2 9 GLN HA 2 9 GLN HB3 . . 2.700 2.606 2.521 2.747 0.047 10 0 "[ . 1 . 2 .]" 4 32 2 9 GLN HA 2 13 VAL MG1 . . 5.500 2.682 2.328 2.898 . 0 0 "[ . 1 . 2 .]" 4 33 2 9 GLN HA 2 13 VAL MG2 . . 5.500 1.929 1.886 1.999 . 0 0 "[ . 1 . 2 .]" 4 34 2 9 GLN QG 2 24 ILE MG . . 6.300 2.912 2.335 3.385 . 0 0 "[ . 1 . 2 .]" 4 35 2 9 GLN QG 2 13 VAL MG2 . . 4.600 2.065 1.769 2.748 . 0 0 "[ . 1 . 2 .]" 4 36 2 9 GLN H 2 13 VAL MG1 . . 5.500 3.361 3.048 3.563 . 0 0 "[ . 1 . 2 .]" 4 37 2 10 ARG H 2 13 VAL MG1 . . 5.500 4.160 4.025 4.425 . 0 0 "[ . 1 . 2 .]" 4 38 2 10 ARG QG 2 13 VAL MG1 . . 6.300 4.391 4.196 4.560 . 0 0 "[ . 1 . 2 .]" 4 39 2 11 LYS H 2 13 VAL MG1 . . 5.500 3.291 2.930 3.906 . 0 0 "[ . 1 . 2 .]" 4 40 2 11 LYS H 2 13 VAL MG2 . . 5.500 4.178 3.890 4.424 . 0 0 "[ . 1 . 2 .]" 4 41 2 12 THR H 2 12 THR HA . . 2.700 2.385 2.229 2.770 0.070 4 0 "[ . 1 . 2 .]" 4 42 2 12 THR MG 2 22 GLY H . . 5.500 4.406 4.162 4.495 . 0 0 "[ . 1 . 2 .]" 4 43 2 12 THR H 2 13 VAL MG1 . . 5.500 4.065 3.127 4.428 . 0 0 "[ . 1 . 2 .]" 4 44 2 12 THR H 2 13 VAL MG2 . . 5.500 4.186 3.778 4.372 . 0 0 "[ . 1 . 2 .]" 4 45 2 12 THR HA 2 22 GLY HA2 . . 5.000 3.078 2.694 3.369 . 0 0 "[ . 1 . 2 .]" 4 46 2 12 THR HA 2 22 GLY HA3 . . 5.000 4.742 4.354 5.010 0.010 20 0 "[ . 1 . 2 .]" 4 47 2 12 THR MG 2 14 LYS QB . . 6.300 4.438 4.370 4.573 . 0 0 "[ . 1 . 2 .]" 4 48 2 11 LYS QG 2 12 THR MG . . 4.600 3.123 2.499 3.286 . 0 0 "[ . 1 . 2 .]" 4 49 2 12 THR MG 2 21 GLU QB . . 4.600 2.742 2.301 2.887 . 0 0 "[ . 1 . 2 .]" 4 50 2 12 THR MG 2 21 GLU HG2 . . 3.200 2.370 2.264 2.473 . 0 0 "[ . 1 . 2 .]" 4 stop_ save_ save_distance_constraint_statistics_5 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 5 _Distance_constraint_stats_list.Constraint_count 75 _Distance_constraint_stats_list.Viol_count 313 _Distance_constraint_stats_list.Viol_total 228.312 _Distance_constraint_stats_list.Viol_max 0.138 _Distance_constraint_stats_list.Viol_rms 0.0153 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0049 _Distance_constraint_stats_list.Viol_average_violations_only 0.0292 _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 2 32 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 33 LYS 0.173 0.027 16 0 "[ . 1 . 2 .]" 2 34 LYS 0.752 0.043 23 0 "[ . 1 . 2 .]" 2 35 GLY 2.380 0.138 2 0 "[ . 1 . 2 .]" 2 36 CYS 0.333 0.047 15 0 "[ . 1 . 2 .]" 2 37 TRP 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 38 LYS 1.609 0.061 22 0 "[ . 1 . 2 .]" 2 39 CYS 0.665 0.039 15 0 "[ . 1 . 2 .]" 2 40 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 41 LYS 2.421 0.109 15 0 "[ . 1 . 2 .]" 2 42 GLU 1.950 0.138 2 0 "[ . 1 . 2 .]" 2 43 GLY 0.536 0.036 2 0 "[ . 1 . 2 .]" 2 44 HIS 2.983 0.109 15 0 "[ . 1 . 2 .]" 2 45 GLN 0.093 0.017 2 0 "[ . 1 . 2 .]" 2 46 MET 0.063 0.016 17 0 "[ . 1 . 2 .]" 2 47 LYS 0.442 0.035 22 0 "[ . 1 . 2 .]" 2 48 ASP 0.560 0.035 22 0 "[ . 1 . 2 .]" 2 49 CYS 0.962 0.127 3 0 "[ . 1 . 2 .]" 2 50 THR 0.006 0.006 4 0 "[ . 1 . 2 .]" 2 51 GLU 0.861 0.127 3 0 "[ . 1 . 2 .]" 2 52 ARG 0.029 0.029 3 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 2 37 TRP H 2 38 LYS H . . 3.300 3.103 2.996 3.177 . 0 0 "[ . 1 . 2 .]" 5 2 2 38 LYS H 2 39 CYS H . . 2.700 1.950 1.935 1.965 . 0 0 "[ . 1 . 2 .]" 5 3 2 39 CYS H 2 40 GLY H . . 2.700 1.891 1.869 1.911 . 0 0 "[ . 1 . 2 .]" 5 4 2 40 GLY H 2 41 LYS H . . 2.700 2.156 2.127 2.186 . 0 0 "[ . 1 . 2 .]" 5 5 2 43 GLY H 2 44 HIS H . . 2.700 2.721 2.711 2.736 0.036 2 0 "[ . 1 . 2 .]" 5 6 2 46 MET H 2 47 LYS H . . 3.300 2.859 2.809 2.918 . 0 0 "[ . 1 . 2 .]" 5 7 2 47 LYS H 2 48 ASP H . . 2.700 2.718 2.700 2.735 0.035 22 0 "[ . 1 . 2 .]" 5 8 2 48 ASP H 2 49 CYS H . . 2.700 2.683 2.615 2.714 0.014 15 0 "[ . 1 . 2 .]" 5 9 2 50 THR H 2 51 GLU H . . 2.700 2.601 2.540 2.699 . 0 0 "[ . 1 . 2 .]" 5 10 2 51 GLU H 2 52 ARG H . . 3.300 2.911 2.190 3.329 0.029 3 0 "[ . 1 . 2 .]" 5 11 2 35 GLY QA 2 36 CYS H . . 3.500 2.171 2.168 2.180 . 0 0 "[ . 1 . 2 .]" 5 12 2 36 CYS HA 2 37 TRP H . . 2.700 2.222 2.219 2.229 . 0 0 "[ . 1 . 2 .]" 5 13 2 41 LYS HA 2 42 GLU H . . 2.700 2.191 2.178 2.202 . 0 0 "[ . 1 . 2 .]" 5 14 2 42 GLU HA 2 43 GLY H . . 2.700 2.205 2.202 2.212 . 0 0 "[ . 1 . 2 .]" 5 15 2 44 HIS HA 2 45 GLN H . . 2.700 2.639 2.533 2.712 0.012 20 0 "[ . 1 . 2 .]" 5 16 2 45 GLN HA 2 46 MET H . . 2.700 2.461 2.400 2.508 . 0 0 "[ . 1 . 2 .]" 5 17 2 49 CYS HA 2 50 THR H . . 2.700 2.223 2.220 2.226 . 0 0 "[ . 1 . 2 .]" 5 18 2 32 ARG HA 2 33 LYS H . . 2.700 2.239 2.229 2.256 . 0 0 "[ . 1 . 2 .]" 5 19 2 33 LYS HA 2 34 LYS H . . 2.700 2.696 2.623 2.727 0.027 16 0 "[ . 1 . 2 .]" 5 20 2 34 LYS HA 2 35 GLY H . . 2.700 2.677 2.643 2.743 0.043 23 0 "[ . 1 . 2 .]" 5 21 2 34 LYS H 2 35 GLY H . . 2.700 2.720 2.707 2.741 0.041 4 0 "[ . 1 . 2 .]" 5 22 2 35 GLY HA2 2 42 GLU HA . . 3.300 1.851 1.786 1.920 . 0 0 "[ . 1 . 2 .]" 5 23 2 35 GLY HA3 2 42 GLU HA . . 3.300 3.372 3.339 3.438 0.138 2 0 "[ . 1 . 2 .]" 5 24 2 35 GLY HA2 2 43 GLY H . . 5.000 3.333 3.164 3.667 . 0 0 "[ . 1 . 2 .]" 5 25 2 36 CYS HA 2 36 CYS HB2 . . 2.700 2.388 2.364 2.417 . 0 0 "[ . 1 . 2 .]" 5 26 2 36 CYS HA 2 46 MET H . . 5.000 3.416 3.266 3.613 . 0 0 "[ . 1 . 2 .]" 5 27 2 36 CYS HA 2 45 GLN HA . . 3.300 3.025 2.836 3.317 0.017 2 0 "[ . 1 . 2 .]" 5 28 2 36 CYS H 2 36 CYS HB3 . . 2.700 2.375 2.328 2.423 . 0 0 "[ . 1 . 2 .]" 5 29 2 36 CYS H 2 36 CYS HB2 . . 2.700 2.629 2.579 2.684 . 0 0 "[ . 1 . 2 .]" 5 30 2 36 CYS HB3 2 39 CYS H . . 3.300 2.980 2.732 3.137 . 0 0 "[ . 1 . 2 .]" 5 31 2 36 CYS HB3 2 40 GLY H . . 3.300 2.597 2.223 2.827 . 0 0 "[ . 1 . 2 .]" 5 32 2 36 CYS H 2 41 LYS H . . 3.300 3.254 2.915 3.347 0.047 15 0 "[ . 1 . 2 .]" 5 33 2 36 CYS HB3 2 41 LYS H . . 2.700 2.199 1.959 2.340 . 0 0 "[ . 1 . 2 .]" 5 34 2 36 CYS HB2 2 44 HIS HD2 . . 3.300 2.885 2.750 3.046 . 0 0 "[ . 1 . 2 .]" 5 35 2 36 CYS H 2 42 GLU HA . . 5.000 3.116 2.916 3.254 . 0 0 "[ . 1 . 2 .]" 5 36 2 37 TRP H 2 46 MET H . . 5.000 3.961 3.776 4.055 . 0 0 "[ . 1 . 2 .]" 5 37 2 37 TRP HA 2 40 GLY H . . 5.000 4.189 4.094 4.321 . 0 0 "[ . 1 . 2 .]" 5 38 2 38 LYS H 2 38 LYS HB2 . . 2.700 2.738 2.724 2.761 0.061 22 0 "[ . 1 . 2 .]" 5 39 2 38 LYS HB3 2 39 CYS H . . 2.700 2.726 2.713 2.739 0.039 15 0 "[ . 1 . 2 .]" 5 40 2 38 LYS H 2 40 GLY H . . 3.300 2.575 2.541 2.620 . 0 0 "[ . 1 . 2 .]" 5 41 2 39 CYS H 2 39 CYS HB3 . . 3.300 3.112 3.081 3.141 . 0 0 "[ . 1 . 2 .]" 5 42 2 39 CYS HA 2 39 CYS HB2 . . 2.700 2.519 2.510 2.528 . 0 0 "[ . 1 . 2 .]" 5 43 2 39 CYS HA 2 39 CYS HB3 . . 2.700 2.380 2.371 2.388 . 0 0 "[ . 1 . 2 .]" 5 44 2 39 CYS HB3 2 51 GLU HB2 . . 5.000 3.560 2.153 5.009 0.009 22 0 "[ . 1 . 2 .]" 5 45 2 39 CYS HB3 2 51 GLU HB3 . . 5.000 3.319 2.132 4.981 . 0 0 "[ . 1 . 2 .]" 5 46 2 40 GLY H 2 40 GLY HA2 . . 2.700 2.333 2.324 2.342 . 0 0 "[ . 1 . 2 .]" 5 47 2 41 LYS HB2 2 44 HIS HE1 . . 3.300 1.968 1.961 1.984 . 0 0 "[ . 1 . 2 .]" 5 48 2 41 LYS HB3 2 44 HIS HE1 . . 3.300 1.965 1.956 1.980 . 0 0 "[ . 1 . 2 .]" 5 49 2 41 LYS H 2 41 LYS HB2 . . 2.700 2.269 2.240 2.315 . 0 0 "[ . 1 . 2 .]" 5 50 2 41 LYS H 2 44 HIS HE1 . . 3.300 3.384 3.348 3.409 0.109 15 0 "[ . 1 . 2 .]" 5 51 2 42 GLU H 2 42 GLU HB3 . . 2.700 2.690 2.626 2.739 0.039 2 0 "[ . 1 . 2 .]" 5 52 2 42 GLU H 2 42 GLU HG2 . . 3.300 2.343 1.919 2.943 . 0 0 "[ . 1 . 2 .]" 5 53 2 42 GLU HA 2 42 GLU HB2 . . 2.700 2.468 2.439 2.523 . 0 0 "[ . 1 . 2 .]" 5 54 2 42 GLU HA 2 42 GLU HB3 . . 2.700 2.470 2.418 2.500 . 0 0 "[ . 1 . 2 .]" 5 55 2 44 HIS H 2 44 HIS HB3 . . 2.700 2.710 2.687 2.751 0.051 2 0 "[ . 1 . 2 .]" 5 56 2 44 HIS HB2 2 45 GLN H . . 2.700 2.328 2.195 2.491 . 0 0 "[ . 1 . 2 .]" 5 57 2 44 HIS HD2 2 45 GLN H . . 3.300 2.770 2.545 3.025 . 0 0 "[ . 1 . 2 .]" 5 58 2 44 HIS HD2 2 48 ASP H . . 5.000 4.030 3.866 4.169 . 0 0 "[ . 1 . 2 .]" 5 59 2 44 HIS HD2 2 50 THR H . . 3.300 3.187 2.990 3.306 0.006 4 0 "[ . 1 . 2 .]" 5 60 2 44 HIS HD2 2 49 CYS HA . . 3.300 2.009 1.985 2.150 . 0 0 "[ . 1 . 2 .]" 5 61 2 44 HIS HB2 2 44 HIS HD2 . . 3.300 2.902 2.867 2.939 . 0 0 "[ . 1 . 2 .]" 5 62 2 44 HIS QB 2 48 ASP HB2 . . 5.800 4.056 3.289 4.717 . 0 0 "[ . 1 . 2 .]" 5 63 2 44 HIS HE1 2 50 THR MG . . 5.500 3.202 2.554 4.455 . 0 0 "[ . 1 . 2 .]" 5 64 2 45 GLN QB 2 46 MET H . . 3.500 2.564 2.441 2.659 . 0 0 "[ . 1 . 2 .]" 5 65 2 45 GLN H 2 48 ASP H . . 3.300 3.267 3.190 3.312 0.012 23 0 "[ . 1 . 2 .]" 5 66 2 46 MET HA 2 49 CYS HB2 . . 5.000 2.058 1.985 2.268 . 0 0 "[ . 1 . 2 .]" 5 67 2 46 MET HA 2 49 CYS H . . 3.300 3.271 3.135 3.316 0.016 17 0 "[ . 1 . 2 .]" 5 68 2 47 LYS H 2 47 LYS HB2 . . 2.700 2.269 2.002 2.563 . 0 0 "[ . 1 . 2 .]" 5 69 2 47 LYS HB3 2 48 ASP H . . 3.300 2.971 2.748 3.302 0.002 11 0 "[ . 1 . 2 .]" 5 70 2 48 ASP H 2 48 ASP HB2 . . 3.300 2.451 2.259 2.653 . 0 0 "[ . 1 . 2 .]" 5 71 2 48 ASP HB3 2 49 CYS HA . . 5.000 4.601 4.439 4.966 . 0 0 "[ . 1 . 2 .]" 5 72 2 49 CYS HA 2 51 GLU H . . 3.300 3.333 3.321 3.427 0.127 3 0 "[ . 1 . 2 .]" 5 73 2 49 CYS H 2 49 CYS HB2 . . 2.700 2.374 2.327 2.418 . 0 0 "[ . 1 . 2 .]" 5 74 2 49 CYS H 2 49 CYS HB3 . . 2.700 2.635 2.579 2.712 0.012 4 0 "[ . 1 . 2 .]" 5 75 2 49 CYS HA 2 49 CYS HB2 . . 2.700 2.499 2.489 2.511 . 0 0 "[ . 1 . 2 .]" 5 stop_ save_ save_distance_constraint_statistics_6 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 6 _Distance_constraint_stats_list.Constraint_count 143 _Distance_constraint_stats_list.Viol_count 984 _Distance_constraint_stats_list.Viol_total 391.587 _Distance_constraint_stats_list.Viol_max 0.106 _Distance_constraint_stats_list.Viol_rms 0.0108 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0044 _Distance_constraint_stats_list.Viol_average_violations_only 0.0159 _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 G 0.038 0.035 9 0 "[ . 1 . 2 .]" 1 2 G 0.079 0.035 9 0 "[ . 1 . 2 .]" 1 3 A 2.123 0.044 7 0 "[ . 1 . 2 .]" 1 4 C 1.769 0.044 7 0 "[ . 1 . 2 .]" 1 5 U 0.366 0.021 25 0 "[ . 1 . 2 .]" 1 6 A 1.923 0.063 10 0 "[ . 1 . 2 .]" 1 7 G 1.941 0.066 3 0 "[ . 1 . 2 .]" 1 8 C 0.999 0.039 3 0 "[ . 1 . 2 .]" 1 9 G 1.159 0.071 7 0 "[ . 1 . 2 .]" 1 10 G 1.693 0.099 15 0 "[ . 1 . 2 .]" 1 11 A 0.721 0.069 16 0 "[ . 1 . 2 .]" 1 12 G 1.272 0.106 15 0 "[ . 1 . 2 .]" 1 13 G 3.512 0.106 15 0 "[ . 1 . 2 .]" 1 14 C 3.141 0.100 13 0 "[ . 1 . 2 .]" 1 15 U 1.192 0.035 13 0 "[ . 1 . 2 .]" 1 16 A 1.389 0.055 25 0 "[ . 1 . 2 .]" 1 17 G 0.912 0.034 25 0 "[ . 1 . 2 .]" 1 18 U 0.196 0.021 9 0 "[ . 1 . 2 .]" 1 19 C 0.255 0.096 9 0 "[ . 1 . 2 .]" 1 20 C 0.210 0.096 9 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 G H2' 1 1 G H8 . . 3.300 3.094 1.883 3.301 0.001 4 0 "[ . 1 . 2 .]" 6 2 1 1 G H3' 1 1 G H8 . . 3.300 2.180 1.998 3.020 . 0 0 "[ . 1 . 2 .]" 6 3 1 2 G H2' 1 2 G H8 . . 3.300 3.296 3.253 3.314 0.014 9 0 "[ . 1 . 2 .]" 6 4 1 2 G H3' 1 2 G H8 . . 3.300 2.338 2.086 2.581 . 0 0 "[ . 1 . 2 .]" 6 5 1 3 A H2' 1 3 A H8 . . 3.300 3.320 3.307 3.328 0.028 2 0 "[ . 1 . 2 .]" 6 6 1 3 A H3' 1 3 A H8 . . 3.300 2.556 2.323 2.863 . 0 0 "[ . 1 . 2 .]" 6 7 1 4 C H2' 1 4 C H6 . . 3.300 3.295 3.199 3.311 0.011 23 0 "[ . 1 . 2 .]" 6 8 1 4 C H3' 1 4 C H6 . . 3.300 2.605 2.246 3.305 0.005 4 0 "[ . 1 . 2 .]" 6 9 1 5 U H2' 1 5 U H6 . . 3.300 3.285 3.214 3.309 0.009 7 0 "[ . 1 . 2 .]" 6 10 1 5 U H3' 1 5 U H6 . . 3.300 2.639 2.056 3.302 0.002 11 0 "[ . 1 . 2 .]" 6 11 1 6 A H2' 1 6 A H8 . . 3.300 3.327 3.312 3.363 0.063 10 0 "[ . 1 . 2 .]" 6 12 1 6 A H3' 1 6 A H8 . . 3.300 2.879 2.665 3.189 . 0 0 "[ . 1 . 2 .]" 6 13 1 7 G H2' 1 7 G H8 . . 3.300 3.328 3.310 3.366 0.066 3 0 "[ . 1 . 2 .]" 6 14 1 7 G H3' 1 7 G H8 . . 3.300 2.707 2.267 2.997 . 0 0 "[ . 1 . 2 .]" 6 15 1 8 C H2' 1 8 C H6 . . 3.300 3.299 3.178 3.318 0.018 22 0 "[ . 1 . 2 .]" 6 16 1 8 C H3' 1 8 C H6 . . 3.300 2.882 2.391 3.317 0.017 13 0 "[ . 1 . 2 .]" 6 17 1 9 G H2' 1 9 G H8 . . 3.300 3.295 3.123 3.371 0.071 7 0 "[ . 1 . 2 .]" 6 18 1 9 G H3' 1 9 G H8 . . 3.300 2.590 1.985 3.306 0.006 12 0 "[ . 1 . 2 .]" 6 19 1 10 G H1' 1 10 G H4' . . 3.300 3.267 3.125 3.379 0.079 3 0 "[ . 1 . 2 .]" 6 20 1 10 G H2' 1 10 G H8 . . 3.300 2.881 2.557 3.231 . 0 0 "[ . 1 . 2 .]" 6 21 1 10 G H3' 1 10 G H8 . . 3.300 3.336 3.311 3.399 0.099 15 0 "[ . 1 . 2 .]" 6 22 1 10 G H5' 1 10 G H8 . . 5.000 2.449 1.962 3.573 . 0 0 "[ . 1 . 2 .]" 6 23 1 10 G H4' 1 10 G H5'' . . 3.300 2.456 2.212 3.028 . 0 0 "[ . 1 . 2 .]" 6 24 1 11 A H1' 1 11 A H4' . . 3.300 2.709 2.451 3.255 . 0 0 "[ . 1 . 2 .]" 6 25 1 11 A H2' 1 11 A H8 . . 2.700 2.712 2.570 2.757 0.057 23 0 "[ . 1 . 2 .]" 6 26 1 11 A H3' 1 11 A H8 . . 5.000 4.508 4.333 4.580 . 0 0 "[ . 1 . 2 .]" 6 27 1 11 A H4' 1 11 A H5' . . 2.700 2.597 2.220 2.769 0.069 16 0 "[ . 1 . 2 .]" 6 28 1 11 A H4' 1 11 A H5'' . . 2.700 2.308 2.220 2.756 0.056 14 0 "[ . 1 . 2 .]" 6 29 1 11 A H5' 1 11 A H8 . . 5.000 4.288 3.498 4.574 . 0 0 "[ . 1 . 2 .]" 6 30 1 12 G H2' 1 12 G H8 . . 2.700 2.630 2.176 2.735 0.035 8 0 "[ . 1 . 2 .]" 6 31 1 12 G H3' 1 12 G H8 . . 5.000 3.066 2.003 3.723 . 0 0 "[ . 1 . 2 .]" 6 32 1 12 G H4' 1 12 G H5' . . 2.700 2.471 2.213 2.700 . 24 0 "[ . 1 . 2 .]" 6 33 1 13 G H2' 1 13 G H8 . . 3.300 3.208 3.014 3.329 0.029 15 0 "[ . 1 . 2 .]" 6 34 1 13 G H3' 1 13 G H8 . . 3.300 2.342 2.018 2.833 . 0 0 "[ . 1 . 2 .]" 6 35 1 13 G H5' 1 13 G H8 . . 3.300 2.930 1.972 3.340 0.040 24 0 "[ . 1 . 2 .]" 6 36 1 14 C H2' 1 14 C H6 . . 3.300 3.304 3.243 3.326 0.026 3 0 "[ . 1 . 2 .]" 6 37 1 14 C H3' 1 14 C H6 . . 3.300 2.100 1.986 2.339 . 0 0 "[ . 1 . 2 .]" 6 38 1 15 U H2' 1 15 U H6 . . 3.300 3.203 2.894 3.305 0.005 18 0 "[ . 1 . 2 .]" 6 39 1 15 U H3' 1 15 U H6 . . 3.300 3.026 2.370 3.313 0.013 2 0 "[ . 1 . 2 .]" 6 40 1 16 A H2' 1 16 A H8 . . 3.300 3.327 3.316 3.355 0.055 25 0 "[ . 1 . 2 .]" 6 41 1 16 A H3' 1 16 A H8 . . 3.300 3.103 2.803 3.307 0.007 25 0 "[ . 1 . 2 .]" 6 42 1 17 G H2' 1 17 G H8 . . 3.300 3.313 3.304 3.334 0.034 25 0 "[ . 1 . 2 .]" 6 43 1 17 G H3' 1 17 G H8 . . 3.300 2.718 2.449 2.944 . 0 0 "[ . 1 . 2 .]" 6 44 1 18 U H2' 1 18 U H6 . . 3.300 3.277 3.121 3.303 0.003 10 0 "[ . 1 . 2 .]" 6 45 1 18 U H3' 1 18 U H6 . . 3.300 2.553 2.118 3.038 . 0 0 "[ . 1 . 2 .]" 6 46 1 19 C H2' 1 19 C H6 . . 3.300 3.227 2.696 3.303 0.003 7 0 "[ . 1 . 2 .]" 6 47 1 19 C H3' 1 19 C H6 . . 3.300 2.481 2.000 3.302 0.002 18 0 "[ . 1 . 2 .]" 6 48 1 20 C H2' 1 20 C H6 . . 3.300 3.097 2.426 3.300 . 0 0 "[ . 1 . 2 .]" 6 49 1 20 C H3' 1 20 C H6 . . 3.300 2.341 2.111 3.303 0.003 19 0 "[ . 1 . 2 .]" 6 50 1 1 G H2' 1 2 G H8 . . 3.300 2.923 2.491 3.335 0.035 9 0 "[ . 1 . 2 .]" 6 51 1 1 G H2' 1 2 G H1' . . 5.000 3.797 3.206 4.271 . 0 0 "[ . 1 . 2 .]" 6 52 1 1 G H3' 1 2 G H8 . . 3.300 3.217 1.986 3.301 0.001 8 0 "[ . 1 . 2 .]" 6 53 1 1 G H8 1 2 G H8 . . 5.000 3.968 3.148 4.429 . 0 0 "[ . 1 . 2 .]" 6 54 1 2 G H2' 1 3 A H8 . . 3.300 2.464 2.053 2.858 . 0 0 "[ . 1 . 2 .]" 6 55 1 2 G H2' 1 3 A H1' . . 5.000 4.135 3.432 4.569 . 0 0 "[ . 1 . 2 .]" 6 56 1 2 G H3' 1 3 A H8 . . 3.300 3.275 2.980 3.301 0.001 11 0 "[ . 1 . 2 .]" 6 57 1 2 G H8 1 3 A H8 . . 5.000 4.194 3.865 4.414 . 0 0 "[ . 1 . 2 .]" 6 58 1 3 A H2' 1 4 C H6 . . 3.300 2.016 1.980 2.103 . 0 0 "[ . 1 . 2 .]" 6 59 1 3 A H2' 1 4 C H5 . . 3.300 3.331 3.310 3.344 0.044 7 0 "[ . 1 . 2 .]" 6 60 1 3 A H2' 1 4 C H1' . . 5.000 3.815 3.744 3.921 . 0 0 "[ . 1 . 2 .]" 6 61 1 3 A H3' 1 4 C H6 . . 3.300 3.323 3.305 3.332 0.032 15 0 "[ . 1 . 2 .]" 6 62 1 3 A H2 1 18 U H3 . . 2.700 2.544 2.190 2.698 . 0 0 "[ . 1 . 2 .]" 6 63 1 3 A H2 1 4 C H1' . . 5.000 5.005 4.999 5.009 0.009 9 0 "[ . 1 . 2 .]" 6 64 1 3 A H2 1 19 C H1' . . 5.000 4.971 4.931 5.010 0.010 9 0 "[ . 1 . 2 .]" 6 65 1 3 A H2 1 17 G H1 . . 5.000 5.006 5.001 5.010 0.010 15 0 "[ . 1 . 2 .]" 6 66 1 3 A H8 1 4 C H5 . . 5.000 3.150 3.048 3.235 . 0 0 "[ . 1 . 2 .]" 6 67 1 4 C H2' 1 5 U H6 . . 3.300 2.398 2.062 2.696 . 0 0 "[ . 1 . 2 .]" 6 68 1 4 C H2' 1 5 U H5 . . 3.300 3.195 2.658 3.310 0.010 25 0 "[ . 1 . 2 .]" 6 69 1 4 C H2' 1 5 U H1' . . 5.000 3.856 3.552 4.663 . 0 0 "[ . 1 . 2 .]" 6 70 1 4 C H3' 1 5 U H6 . . 3.300 3.304 3.276 3.321 0.021 25 0 "[ . 1 . 2 .]" 6 71 1 4 C H6 1 5 U H6 . . 5.000 4.896 4.569 5.007 0.007 22 0 "[ . 1 . 2 .]" 6 72 1 4 C H6 1 5 U H5 . . 5.000 4.008 3.625 4.286 . 0 0 "[ . 1 . 2 .]" 6 73 1 4 C H5 1 5 U H5 . . 5.000 4.298 3.806 4.597 . 0 0 "[ . 1 . 2 .]" 6 74 1 5 U H2' 1 6 A H8 . . 3.300 2.777 2.110 3.302 0.002 22 0 "[ . 1 . 2 .]" 6 75 1 5 U H2' 1 6 A H1' . . 5.000 4.182 3.739 4.627 . 0 0 "[ . 1 . 2 .]" 6 76 1 5 U H3' 1 6 A H8 . . 3.300 3.292 3.239 3.316 0.016 10 0 "[ . 1 . 2 .]" 6 77 1 5 U H3 1 16 A H2 . . 2.700 2.418 1.959 2.702 0.002 6 0 "[ . 1 . 2 .]" 6 78 1 5 U H6 1 6 A H8 . . 5.000 4.037 3.370 4.794 . 0 0 "[ . 1 . 2 .]" 6 79 1 6 A H2' 1 7 G H8 . . 3.300 2.123 2.013 2.323 . 0 0 "[ . 1 . 2 .]" 6 80 1 6 A H2' 1 7 G H1' . . 5.000 3.672 3.560 3.762 . 0 0 "[ . 1 . 2 .]" 6 81 1 6 A H3' 1 7 G H8 . . 3.300 3.312 3.303 3.326 0.026 11 0 "[ . 1 . 2 .]" 6 82 1 6 A H2 1 15 U H3 . . 2.700 2.705 2.693 2.711 0.011 7 0 "[ . 1 . 2 .]" 6 83 1 6 A H2 1 7 G H1' . . 5.000 5.021 5.011 5.036 0.036 11 0 "[ . 1 . 2 .]" 6 84 1 6 A H2 1 16 A H1' . . 5.000 5.009 5.003 5.019 0.019 7 0 "[ . 1 . 2 .]" 6 85 1 6 A H1' 1 16 A H2 . . 5.000 4.848 4.600 4.998 . 0 0 "[ . 1 . 2 .]" 6 86 1 6 A H8 1 7 G H8 . . 5.000 3.993 3.900 4.115 . 0 0 "[ . 1 . 2 .]" 6 87 1 7 G H2' 1 8 C H6 . . 3.300 2.704 2.474 2.919 . 0 0 "[ . 1 . 2 .]" 6 88 1 7 G H2' 1 8 C H5 . . 3.300 3.194 2.803 3.321 0.021 18 0 "[ . 1 . 2 .]" 6 89 1 7 G H2' 1 8 C H1' . . 5.000 3.715 3.400 4.179 . 0 0 "[ . 1 . 2 .]" 6 90 1 7 G H3' 1 8 C H6 . . 3.300 3.315 3.302 3.339 0.039 3 0 "[ . 1 . 2 .]" 6 91 1 7 G H8 1 8 C H5 . . 5.000 3.783 3.341 4.375 . 0 0 "[ . 1 . 2 .]" 6 92 1 8 C H2' 1 9 G H8 . . 3.300 2.943 2.492 3.314 0.014 15 0 "[ . 1 . 2 .]" 6 93 1 8 C H3' 1 9 G H8 . . 3.300 3.312 3.288 3.335 0.035 10 0 "[ . 1 . 2 .]" 6 94 1 9 G H2' 1 10 G H4' . . 3.300 3.296 2.935 3.345 0.045 15 0 "[ . 1 . 2 .]" 6 95 1 9 G H2' 1 10 G H5'' . . 5.000 3.183 2.001 4.715 . 0 0 "[ . 1 . 2 .]" 6 96 1 9 G H3' 1 10 G H5'' . . 5.000 3.145 1.987 4.997 . 0 0 "[ . 1 . 2 .]" 6 97 1 10 G H4' 1 11 A H8 . . 5.000 4.118 3.544 4.757 . 0 0 "[ . 1 . 2 .]" 6 98 1 10 G H4' 1 11 A H5' . . 3.300 2.190 1.978 3.210 . 0 0 "[ . 1 . 2 .]" 6 99 1 10 G H5'' 1 11 A H5' . . 5.000 3.582 2.371 4.475 . 0 0 "[ . 1 . 2 .]" 6 100 1 10 G H3' 1 11 A H5' . . 5.000 3.998 3.548 5.024 0.024 14 0 "[ . 1 . 2 .]" 6 101 1 10 G H1' 1 11 A H8 . . 5.000 2.906 2.469 3.594 . 0 0 "[ . 1 . 2 .]" 6 102 1 11 A H1' 1 12 G H8 . . 3.300 2.810 2.321 3.314 0.014 16 0 "[ . 1 . 2 .]" 6 103 1 12 G H4' 1 13 G H8 . . 3.300 2.923 2.426 3.329 0.029 10 0 "[ . 1 . 2 .]" 6 104 1 12 G H4' 1 13 G H1' . . 5.000 4.153 3.620 4.682 . 0 0 "[ . 1 . 2 .]" 6 105 1 12 G H1' 1 13 G H8 . . 5.000 4.977 4.797 5.064 0.064 15 0 "[ . 1 . 2 .]" 6 106 1 12 G H3' 1 13 G H5' . . 5.000 3.238 2.156 5.076 0.076 19 0 "[ . 1 . 2 .]" 6 107 1 12 G H3' 1 13 G H5'' . . 5.000 3.901 2.728 4.500 . 0 0 "[ . 1 . 2 .]" 6 108 1 12 G H4' 1 13 G H5' . . 3.300 3.095 1.994 3.406 0.106 15 0 "[ . 1 . 2 .]" 6 109 1 12 G H5' 1 13 G H5'' . . 5.000 3.394 2.104 4.269 . 0 0 "[ . 1 . 2 .]" 6 110 1 13 G H2' 1 14 C H6 . . 3.300 2.286 2.017 2.675 . 0 0 "[ . 1 . 2 .]" 6 111 1 13 G H2' 1 14 C H5 . . 3.300 3.350 3.330 3.400 0.100 13 0 "[ . 1 . 2 .]" 6 112 1 13 G H2' 1 14 C H1' . . 5.000 3.702 3.460 3.896 . 0 0 "[ . 1 . 2 .]" 6 113 1 13 G H3' 1 14 C H6 . . 3.300 3.335 3.313 3.360 0.060 11 0 "[ . 1 . 2 .]" 6 114 1 13 G H8 1 14 C H5 . . 5.000 3.695 3.272 3.969 . 0 0 "[ . 1 . 2 .]" 6 115 1 14 C H2' 1 15 U H6 . . 3.300 2.097 1.978 2.364 . 0 0 "[ . 1 . 2 .]" 6 116 1 14 C H2' 1 15 U H5 . . 3.300 3.286 3.070 3.325 0.025 25 0 "[ . 1 . 2 .]" 6 117 1 14 C H2' 1 15 U H1' . . 5.000 3.819 3.551 4.156 . 0 0 "[ . 1 . 2 .]" 6 118 1 14 C H3' 1 15 U H6 . . 3.300 3.153 2.830 3.306 0.006 20 0 "[ . 1 . 2 .]" 6 119 1 14 C H6 1 15 U H5 . . 3.300 3.322 3.309 3.335 0.035 13 0 "[ . 1 . 2 .]" 6 120 1 15 U H2' 1 16 A H8 . . 3.300 2.528 2.144 2.927 . 0 0 "[ . 1 . 2 .]" 6 121 1 15 U H3' 1 16 A H8 . . 3.300 3.237 2.966 3.313 0.013 20 0 "[ . 1 . 2 .]" 6 122 1 15 U H6 1 16 A H8 . . 5.000 4.987 4.803 5.015 0.015 6 0 "[ . 1 . 2 .]" 6 123 1 16 A H2' 1 17 G H8 . . 3.300 2.121 1.996 2.269 . 0 0 "[ . 1 . 2 .]" 6 124 1 16 A H2' 1 17 G H1' . . 5.000 3.679 3.472 3.892 . 0 0 "[ . 1 . 2 .]" 6 125 1 16 A H3' 1 17 G H8 . . 3.300 3.304 3.296 3.314 0.014 9 0 "[ . 1 . 2 .]" 6 126 1 16 A H2 1 17 G H1' . . 5.000 5.007 5.001 5.024 0.024 25 0 "[ . 1 . 2 .]" 6 127 1 16 A H8 1 17 G H8 . . 5.000 3.991 3.703 4.294 . 0 0 "[ . 1 . 2 .]" 6 128 1 17 G H2' 1 18 U H6 . . 3.300 2.070 1.987 2.234 . 0 0 "[ . 1 . 2 .]" 6 129 1 17 G H2' 1 18 U H5 . . 3.300 3.280 3.084 3.317 0.017 9 0 "[ . 1 . 2 .]" 6 130 1 17 G H2' 1 18 U H1' . . 5.000 3.922 3.796 4.200 . 0 0 "[ . 1 . 2 .]" 6 131 1 17 G H3' 1 18 U H6 . . 3.300 3.294 3.188 3.321 0.021 9 0 "[ . 1 . 2 .]" 6 132 1 17 G H8 1 18 U H5 . . 5.000 3.119 2.808 3.652 . 0 0 "[ . 1 . 2 .]" 6 133 1 18 U H2' 1 19 C H6 . . 3.300 2.181 2.015 2.370 . 0 0 "[ . 1 . 2 .]" 6 134 1 18 U H2' 1 19 C H5 . . 3.300 3.275 3.121 3.303 0.003 20 0 "[ . 1 . 2 .]" 6 135 1 18 U H2' 1 19 C H1' . . 5.000 4.064 3.866 4.534 . 0 0 "[ . 1 . 2 .]" 6 136 1 18 U H3' 1 19 C H6 . . 3.300 3.231 2.953 3.307 0.007 9 0 "[ . 1 . 2 .]" 6 137 1 18 U H6 1 19 C H5 . . 3.300 3.225 3.058 3.301 0.001 14 0 "[ . 1 . 2 .]" 6 138 1 18 U H3 1 19 C H41 . . 5.000 3.856 3.616 4.101 . 0 0 "[ . 1 . 2 .]" 6 139 1 19 C H2' 1 20 C H6 . . 3.300 2.809 1.949 3.112 . 0 0 "[ . 1 . 2 .]" 6 140 1 19 C H2' 1 20 C H5 . . 3.300 3.147 2.312 3.301 0.001 5 0 "[ . 1 . 2 .]" 6 141 1 19 C H2' 1 20 C H1' . . 5.000 4.562 3.942 5.096 0.096 9 0 "[ . 1 . 2 .]" 6 142 1 19 C H3' 1 20 C H6 . . 3.300 3.172 2.743 3.370 0.070 9 0 "[ . 1 . 2 .]" 6 143 1 19 C H6 1 20 C H5 . . 5.000 3.240 2.926 5.036 0.036 9 0 "[ . 1 . 2 .]" 6 stop_ save_ save_distance_constraint_statistics_7 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 7 _Distance_constraint_stats_list.Constraint_count 59 _Distance_constraint_stats_list.Viol_count 163 _Distance_constraint_stats_list.Viol_total 53.504 _Distance_constraint_stats_list.Viol_max 0.051 _Distance_constraint_stats_list.Viol_rms 0.0053 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0015 _Distance_constraint_stats_list.Viol_average_violations_only 0.0131 _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 4 C 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 5 U 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 6 A 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 8 C 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 9 G 0.436 0.045 15 0 "[ . 1 . 2 .]" 1 10 G 0.871 0.035 21 0 "[ . 1 . 2 .]" 1 11 A 0.155 0.024 23 0 "[ . 1 . 2 .]" 1 12 G 0.609 0.051 17 0 "[ . 1 . 2 .]" 1 14 C 0.069 0.034 13 0 "[ . 1 . 2 .]" 2 5 ASN 0.069 0.034 13 0 "[ . 1 . 2 .]" 2 7 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 10 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 11 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 13 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 14 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 15 CYS 0.155 0.051 17 0 "[ . 1 . 2 .]" 2 16 PHE 1.306 0.049 10 0 "[ . 1 . 2 .]" 2 24 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 25 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 26 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 32 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 35 GLY 0.086 0.033 4 0 "[ . 1 . 2 .]" 2 36 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 37 TRP 0.247 0.035 21 0 "[ . 1 . 2 .]" 2 45 GLN 0.277 0.032 14 0 "[ . 1 . 2 .]" 2 46 MET 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 47 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 4 C H5 2 7 ARG QD . . 5.800 3.547 2.479 4.862 . 0 0 "[ . 1 . 2 .]" 7 2 1 5 U H5 2 7 ARG QD . . 4.100 2.727 2.311 3.700 . 0 0 "[ . 1 . 2 .]" 7 3 1 5 U H6 2 10 ARG QD . . 5.800 3.995 2.915 5.151 . 0 0 "[ . 1 . 2 .]" 7 4 1 6 A H8 2 10 ARG QD . . 5.800 3.887 3.058 4.785 . 0 0 "[ . 1 . 2 .]" 7 5 1 8 C H5 2 11 LYS QE . . 5.800 3.341 1.787 5.033 . 0 0 "[ . 1 . 2 .]" 7 6 1 9 G H1' 2 16 PHE HE2 . . 5.000 4.839 4.353 5.024 0.024 15 0 "[ . 1 . 2 .]" 7 7 1 9 G H2' 2 16 PHE HE2 . . 3.300 3.252 2.887 3.345 0.045 15 0 "[ . 1 . 2 .]" 7 8 1 9 G H2' 2 16 PHE HZ . . 5.000 2.128 1.960 2.766 . 0 0 "[ . 1 . 2 .]" 7 9 1 9 G H8 2 16 PHE HE2 . . 5.000 4.900 4.237 5.028 0.028 25 0 "[ . 1 . 2 .]" 7 10 1 10 G H1' 2 16 PHE HB3 . . 5.000 2.938 2.272 3.502 . 0 0 "[ . 1 . 2 .]" 7 11 1 10 G H1' 2 16 PHE HE1 . . 5.000 4.987 4.634 5.034 0.034 14 0 "[ . 1 . 2 .]" 7 12 1 10 G H1' 2 16 PHE HD1 . . 5.000 3.534 3.263 3.793 . 0 0 "[ . 1 . 2 .]" 7 13 1 10 G H4' 2 16 PHE HE1 . . 5.000 2.956 2.483 3.538 . 0 0 "[ . 1 . 2 .]" 7 14 1 10 G H5'' 2 16 PHE HE1 . . 5.000 2.675 1.996 4.172 . 0 0 "[ . 1 . 2 .]" 7 15 1 10 G H8 2 37 TRP HH2 . . 3.300 3.182 3.025 3.306 0.006 14 0 "[ . 1 . 2 .]" 7 16 1 10 G H8 2 37 TRP HZ2 . . 5.000 4.429 4.214 4.693 . 0 0 "[ . 1 . 2 .]" 7 17 1 10 G H8 2 37 TRP HZ3 . . 5.000 4.525 4.176 4.700 . 0 0 "[ . 1 . 2 .]" 7 18 1 10 G H22 2 37 TRP HE1 . . 5.000 2.634 2.453 3.027 . 0 0 "[ . 1 . 2 .]" 7 19 1 10 G H1 2 37 TRP H . . 3.300 2.459 2.292 2.898 . 0 0 "[ . 1 . 2 .]" 7 20 1 10 G H1 2 46 MET H . . 5.000 4.037 3.957 4.311 . 0 0 "[ . 1 . 2 .]" 7 21 1 10 G H1 2 35 GLY H . . 5.000 4.140 4.020 4.369 . 0 0 "[ . 1 . 2 .]" 7 22 1 10 G H1 2 36 CYS HA . . 5.000 1.966 1.923 2.157 . 0 0 "[ . 1 . 2 .]" 7 23 1 10 G H21 2 35 GLY H . . 2.700 2.509 2.272 2.733 0.033 4 0 "[ . 1 . 2 .]" 7 24 1 10 G H21 2 37 TRP HE1 . . 5.000 2.341 2.194 2.521 . 0 0 "[ . 1 . 2 .]" 7 25 1 10 G H1' 2 37 TRP HZ2 . . 3.300 3.278 3.155 3.335 0.035 21 0 "[ . 1 . 2 .]" 7 26 1 10 G H8 2 45 GLN HG2 . . 5.000 4.873 3.496 5.032 0.032 14 0 "[ . 1 . 2 .]" 7 27 1 10 G H8 2 45 GLN HG3 . . 5.000 3.564 3.264 5.015 0.015 2 0 "[ . 1 . 2 .]" 7 28 1 10 G H8 2 45 GLN HE21 . . 5.000 3.815 3.343 5.017 0.017 16 0 "[ . 1 . 2 .]" 7 29 1 10 G H8 2 45 GLN HE22 . . 5.000 4.874 3.931 5.022 0.022 2 0 "[ . 1 . 2 .]" 7 30 1 10 G H2' 2 45 GLN HE21 . . 3.300 2.446 1.956 3.073 . 0 0 "[ . 1 . 2 .]" 7 31 1 10 G H2' 2 45 GLN HE22 . . 3.300 2.693 2.349 2.982 . 0 0 "[ . 1 . 2 .]" 7 32 1 10 G H8 2 47 LYS QE . . 5.800 4.242 1.990 5.211 . 0 0 "[ . 1 . 2 .]" 7 33 1 10 G H2' 2 47 LYS QE . . 5.800 4.319 3.558 5.076 . 0 0 "[ . 1 . 2 .]" 7 34 1 11 A H8 2 16 PHE HD1 . . 5.000 4.992 4.709 5.024 0.024 23 0 "[ . 1 . 2 .]" 7 35 1 11 A H8 2 16 PHE HB2 . . 5.000 3.809 3.271 4.344 . 0 0 "[ . 1 . 2 .]" 7 36 1 11 A H4' 2 16 PHE HE2 . . 3.300 2.592 2.276 3.028 . 0 0 "[ . 1 . 2 .]" 7 37 1 11 A H4' 2 16 PHE HD2 . . 5.000 2.838 2.259 3.613 . 0 0 "[ . 1 . 2 .]" 7 38 1 11 A H5' 2 16 PHE QR . . 6.600 2.866 2.385 3.268 . 0 0 "[ . 1 . 2 .]" 7 39 1 11 A H1' 2 16 PHE HD2 . . 5.000 3.376 3.017 3.916 . 0 0 "[ . 1 . 2 .]" 7 40 1 11 A H2 2 25 ALA MB . . 3.800 2.707 2.228 3.037 . 0 0 "[ . 1 . 2 .]" 7 41 1 11 A H1' 2 25 ALA MB . . 5.500 4.380 3.994 4.534 . 0 0 "[ . 1 . 2 .]" 7 42 1 11 A H2 2 26 LYS HA . . 5.000 3.761 3.355 4.169 . 0 0 "[ . 1 . 2 .]" 7 43 1 11 A H2 2 26 LYS QE . . 5.800 4.433 3.874 5.017 . 0 0 "[ . 1 . 2 .]" 7 44 1 11 A H2 2 32 ARG QD . . 5.800 4.109 3.452 4.979 . 0 0 "[ . 1 . 2 .]" 7 45 1 12 G H1' 2 16 PHE HE2 . . 5.000 4.996 4.659 5.049 0.049 10 0 "[ . 1 . 2 .]" 7 46 1 12 G H1' 2 24 ILE MD . . 5.500 3.889 3.465 4.262 . 0 0 "[ . 1 . 2 .]" 7 47 1 12 G H8 2 24 ILE MD . . 5.500 3.619 2.885 3.997 . 0 0 "[ . 1 . 2 .]" 7 48 1 12 G H2' 2 24 ILE MD . . 5.500 2.897 2.285 3.163 . 0 0 "[ . 1 . 2 .]" 7 49 1 12 G H1 2 24 ILE MG . . 5.500 2.882 2.619 3.160 . 0 0 "[ . 1 . 2 .]" 7 50 1 12 G H1 2 15 CYS HA . . 3.300 3.289 3.151 3.351 0.051 17 0 "[ . 1 . 2 .]" 7 51 1 12 G H1 2 24 ILE HA . . 5.000 3.204 3.036 3.469 . 0 0 "[ . 1 . 2 .]" 7 52 1 12 G H1 2 14 LYS H . . 5.000 3.329 3.054 3.480 . 0 0 "[ . 1 . 2 .]" 7 53 1 12 G H1 2 16 PHE H . . 3.300 3.223 3.025 3.310 0.010 5 0 "[ . 1 . 2 .]" 7 54 1 12 G H1 2 16 PHE HD2 . . 5.000 3.421 3.174 3.794 . 0 0 "[ . 1 . 2 .]" 7 55 1 12 G H21 2 14 LYS H . . 2.700 2.376 2.057 2.606 . 0 0 "[ . 1 . 2 .]" 7 56 1 12 G H1 2 13 VAL MG1 . . 5.500 4.453 4.193 4.549 . 0 0 "[ . 1 . 2 .]" 7 57 1 12 G H8 2 26 LYS QE . . 5.800 2.932 2.044 4.906 . 0 0 "[ . 1 . 2 .]" 7 58 1 12 G H2' 2 26 LYS QE . . 5.800 2.507 1.980 3.967 . 0 0 "[ . 1 . 2 .]" 7 59 1 14 C H5 2 5 ASN HB2 . . 5.000 4.876 4.595 5.034 0.034 13 0 "[ . 1 . 2 .]" 7 stop_ save_ save_distance_constraint_statistics_8 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 8 _Distance_constraint_stats_list.Constraint_count 18 _Distance_constraint_stats_list.Viol_count 121 _Distance_constraint_stats_list.Viol_total 81.020 _Distance_constraint_stats_list.Viol_max 0.082 _Distance_constraint_stats_list.Viol_rms 0.0163 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0072 _Distance_constraint_stats_list.Viol_average_violations_only 0.0268 _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 2 13 VAL 0.026 0.026 19 0 "[ . 1 . 2 .]" 2 15 CYS 1.834 0.082 17 0 "[ . 1 . 2 .]" 2 17 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 18 CYS 0.323 0.047 17 0 "[ . 1 . 2 .]" 2 19 GLY 1.537 0.082 17 0 "[ . 1 . 2 .]" 2 20 LYS 0.026 0.010 4 0 "[ . 1 . 2 .]" 2 22 GLY 0.026 0.026 19 0 "[ . 1 . 2 .]" 2 24 ILE 0.797 0.045 7 0 "[ . 1 . 2 .]" 2 25 ALA 0.311 0.049 17 0 "[ . 1 . 2 .]" 2 27 ASN 0.797 0.045 7 0 "[ . 1 . 2 .]" 2 28 CYS 0.558 0.049 17 0 "[ . 1 . 2 .]" 2 30 ALA 0.247 0.020 18 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 2 13 VAL O 2 22 GLY H . . 2.000 1.899 1.797 2.026 0.026 19 0 "[ . 1 . 2 .]" 8 2 2 13 VAL O 2 22 GLY N . . 3.000 2.854 2.720 2.945 . 0 0 "[ . 1 . 2 .]" 8 3 2 15 CYS N 2 20 LYS O . . 3.000 2.719 2.658 2.779 . 0 0 "[ . 1 . 2 .]" 8 4 2 15 CYS H 2 20 LYS O . . 2.000 1.800 1.773 1.861 . 0 0 "[ . 1 . 2 .]" 8 5 2 15 CYS O 2 19 GLY N . . 3.000 2.636 2.594 2.667 . 0 0 "[ . 1 . 2 .]" 8 6 2 15 CYS O 2 19 GLY H . . 2.000 2.061 2.041 2.082 0.082 17 0 "[ . 1 . 2 .]" 8 7 2 15 CYS SG 2 17 ASN H . . 2.550 2.484 2.456 2.521 . 0 0 "[ . 1 . 2 .]" 8 8 2 15 CYS SG 2 17 ASN N . . 3.550 3.402 3.355 3.433 . 0 0 "[ . 1 . 2 .]" 8 9 2 18 CYS SG 2 20 LYS H . . 2.550 2.533 2.461 2.560 0.010 4 0 "[ . 1 . 2 .]" 8 10 2 18 CYS SG 2 20 LYS N . . 3.550 3.324 3.286 3.354 . 0 0 "[ . 1 . 2 .]" 8 11 2 15 CYS SG 2 18 CYS H . . 2.550 2.560 2.531 2.597 0.047 17 0 "[ . 1 . 2 .]" 8 12 2 15 CYS SG 2 18 CYS N . . 3.550 3.528 3.503 3.546 . 0 0 "[ . 1 . 2 .]" 8 13 2 24 ILE O 2 27 ASN N . . 3.000 2.636 2.606 2.655 . 0 0 "[ . 1 . 2 .]" 8 14 2 24 ILE O 2 27 ASN H . . 2.000 2.032 2.013 2.045 0.045 7 0 "[ . 1 . 2 .]" 8 15 2 25 ALA O 2 28 CYS N . . 3.000 2.905 2.815 2.946 . 0 0 "[ . 1 . 2 .]" 8 16 2 25 ALA O 2 28 CYS H . . 2.000 2.003 1.912 2.049 0.049 17 0 "[ . 1 . 2 .]" 8 17 2 28 CYS SG 2 30 ALA H . . 2.550 2.559 2.535 2.570 0.020 18 0 "[ . 1 . 2 .]" 8 18 2 28 CYS SG 2 30 ALA N . . 3.550 3.381 3.318 3.454 . 0 0 "[ . 1 . 2 .]" 8 stop_ save_ save_distance_constraint_statistics_9 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 9 _Distance_constraint_stats_list.Constraint_count 18 _Distance_constraint_stats_list.Viol_count 172 _Distance_constraint_stats_list.Viol_total 115.398 _Distance_constraint_stats_list.Viol_max 0.089 _Distance_constraint_stats_list.Viol_rms 0.0189 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0103 _Distance_constraint_stats_list.Viol_average_violations_only 0.0268 _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 2 34 LYS 1.202 0.073 5 0 "[ . 1 . 2 .]" 2 36 CYS 2.427 0.089 4 0 "[ . 1 . 2 .]" 2 38 LYS 0.418 0.028 23 0 "[ . 1 . 2 .]" 2 39 CYS 0.505 0.033 15 0 "[ . 1 . 2 .]" 2 40 GLY 1.653 0.089 4 0 "[ . 1 . 2 .]" 2 41 LYS 0.197 0.033 15 0 "[ . 1 . 2 .]" 2 43 GLY 1.202 0.073 5 0 "[ . 1 . 2 .]" 2 45 GLN 0.035 0.019 23 0 "[ . 1 . 2 .]" 2 46 MET 0.077 0.032 4 0 "[ . 1 . 2 .]" 2 48 ASP 0.035 0.019 23 0 "[ . 1 . 2 .]" 2 49 CYS 0.779 0.050 3 0 "[ . 1 . 2 .]" 2 51 GLU 0.702 0.050 3 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 2 34 LYS O 2 43 GLY H . . 2.000 2.044 2.014 2.073 0.073 5 0 "[ . 1 . 2 .]" 9 2 2 34 LYS O 2 43 GLY N . . 3.000 2.993 2.930 3.019 0.019 5 0 "[ . 1 . 2 .]" 9 3 2 36 CYS N 2 41 LYS O . . 3.000 2.869 2.798 3.008 0.008 12 0 "[ . 1 . 2 .]" 9 4 2 36 CYS H 2 41 LYS O . . 2.000 1.878 1.828 2.009 0.009 12 0 "[ . 1 . 2 .]" 9 5 2 36 CYS O 2 40 GLY N . . 3.000 2.771 2.700 2.820 . 0 0 "[ . 1 . 2 .]" 9 6 2 36 CYS O 2 40 GLY H . . 2.000 2.066 2.052 2.089 0.089 4 0 "[ . 1 . 2 .]" 9 7 2 36 CYS SG 2 38 LYS H . . 2.550 2.566 2.531 2.578 0.028 23 0 "[ . 1 . 2 .]" 9 8 2 36 CYS SG 2 38 LYS N . . 3.550 3.206 3.171 3.248 . 0 0 "[ . 1 . 2 .]" 9 9 2 36 CYS SG 2 39 CYS H . . 2.550 2.563 2.551 2.580 0.030 2 0 "[ . 1 . 2 .]" 9 10 2 36 CYS SG 2 39 CYS N . . 3.550 3.466 3.447 3.486 . 0 0 "[ . 1 . 2 .]" 9 11 2 39 CYS SG 2 41 LYS H . . 2.550 2.554 2.534 2.583 0.033 15 0 "[ . 1 . 2 .]" 9 12 2 39 CYS SG 2 41 LYS N . . 3.550 3.439 3.427 3.449 . 0 0 "[ . 1 . 2 .]" 9 13 2 45 GLN O 2 48 ASP N . . 3.000 2.697 2.683 2.725 . 0 0 "[ . 1 . 2 .]" 9 14 2 45 GLN O 2 48 ASP H . . 2.000 1.960 1.844 2.019 0.019 23 0 "[ . 1 . 2 .]" 9 15 2 46 MET O 2 49 CYS N . . 3.000 2.897 2.741 3.002 0.002 4 0 "[ . 1 . 2 .]" 9 16 2 46 MET O 2 49 CYS H . . 2.000 1.949 1.803 2.032 0.032 4 0 "[ . 1 . 2 .]" 9 17 2 49 CYS SG 2 51 GLU H . . 2.550 2.578 2.569 2.600 0.050 3 0 "[ . 1 . 2 .]" 9 18 2 49 CYS SG 2 51 GLU N . . 3.550 3.501 3.479 3.538 . 0 0 "[ . 1 . 2 .]" 9 stop_ save_ save_distance_constraint_statistics_10 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 10 _Distance_constraint_stats_list.Constraint_count 20 _Distance_constraint_stats_list.Viol_count 174 _Distance_constraint_stats_list.Viol_total 98.117 _Distance_constraint_stats_list.Viol_max 0.099 _Distance_constraint_stats_list.Viol_rms 0.0160 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0078 _Distance_constraint_stats_list.Viol_average_violations_only 0.0226 _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 10 G 1.428 0.078 15 0 "[ . 1 . 2 .]" 1 11 A 1.368 0.099 24 0 "[ . 1 . 2 .]" 1 12 G 0.801 0.067 10 0 "[ . 1 . 2 .]" 1 13 G 0.167 0.027 24 0 "[ . 1 . 2 .]" 1 14 C 0.160 0.022 23 0 "[ . 1 . 2 .]" 2 5 ASN 0.829 0.067 10 0 "[ . 1 . 2 .]" 2 14 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 16 PHE 0.154 0.036 14 0 "[ . 1 . 2 .]" 2 25 ALA 0.145 0.026 20 0 "[ . 1 . 2 .]" 2 32 ARG 1.368 0.099 24 0 "[ . 1 . 2 .]" 2 35 GLY 0.030 0.014 2 0 "[ . 1 . 2 .]" 2 37 TRP 0.905 0.078 15 0 "[ . 1 . 2 .]" 2 46 MET 0.494 0.046 21 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 10 G O6 2 37 TRP H . . 2.000 2.035 1.959 2.078 0.078 15 0 "[ . 1 . 2 .]" 10 2 1 10 G O6 2 37 TRP N . . 3.000 2.919 2.877 2.980 . 0 0 "[ . 1 . 2 .]" 10 3 1 10 G O6 2 46 MET H . . 2.000 2.018 1.964 2.046 0.046 21 0 "[ . 1 . 2 .]" 10 4 1 10 G O6 2 46 MET N . . 3.000 2.858 2.803 2.918 . 0 0 "[ . 1 . 2 .]" 10 5 1 10 G H1 2 35 GLY O . . 2.000 1.939 1.806 2.014 0.014 2 0 "[ . 1 . 2 .]" 10 6 1 10 G N1 2 35 GLY O . . 3.000 2.908 2.764 3.000 . 0 0 "[ . 1 . 2 .]" 10 7 1 12 G O6 2 25 ALA H . . 2.000 1.962 1.821 2.026 0.026 20 0 "[ . 1 . 2 .]" 10 8 1 12 G O6 2 25 ALA N . . 3.000 2.948 2.786 3.019 0.019 3 0 "[ . 1 . 2 .]" 10 9 1 12 G O6 2 16 PHE H . . 2.000 1.925 1.760 2.036 0.036 14 0 "[ . 1 . 2 .]" 10 10 1 12 G O6 2 16 PHE N . . 3.000 2.910 2.699 3.017 0.017 14 0 "[ . 1 . 2 .]" 10 11 1 12 G H1 2 14 LYS O . . 2.000 1.806 1.766 1.936 . 0 0 "[ . 1 . 2 .]" 10 12 1 12 G N1 2 14 LYS O . . 3.000 2.788 2.694 2.921 . 0 0 "[ . 1 . 2 .]" 10 13 1 14 C H42 2 5 ASN OD1 . . 2.000 1.977 1.818 2.022 0.022 23 0 "[ . 1 . 2 .]" 10 14 1 14 C N4 2 5 ASN OD1 . . 3.000 2.848 2.717 2.966 . 0 0 "[ . 1 . 2 .]" 10 15 1 13 G N7 2 5 ASN HD22 . . 2.000 1.970 1.791 2.027 0.027 24 0 "[ . 1 . 2 .]" 10 16 1 13 G N7 2 5 ASN ND2 . . 3.000 2.799 2.677 2.994 . 0 0 "[ . 1 . 2 .]" 10 17 1 12 G O2' 2 5 ASN HD21 . . 2.000 2.018 1.964 2.067 0.067 10 0 "[ . 1 . 2 .]" 10 18 1 12 G O2' 2 5 ASN ND2 . . 3.000 2.715 2.663 2.843 . 0 0 "[ . 1 . 2 .]" 10 19 1 11 A N1 2 32 ARG HE . . 2.000 2.048 2.011 2.099 0.099 24 0 "[ . 1 . 2 .]" 10 20 1 11 A N1 2 32 ARG NE . . 3.000 3.003 2.977 3.034 0.034 15 0 "[ . 1 . 2 .]" 10 stop_ save_ save_distance_constraint_statistics_11 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 11 _Distance_constraint_stats_list.Constraint_count 12 _Distance_constraint_stats_list.Viol_count 59 _Distance_constraint_stats_list.Viol_total 29.012 _Distance_constraint_stats_list.Viol_max 0.070 _Distance_constraint_stats_list.Viol_rms 0.0111 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0039 _Distance_constraint_stats_list.Viol_average_violations_only 0.0197 _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 2 3 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 4 GLY 0.039 0.012 13 0 "[ . 1 . 2 .]" 2 5 ASN 0.146 0.026 3 0 "[ . 1 . 2 .]" 2 6 PHE 0.374 0.035 17 0 "[ . 1 . 2 .]" 2 7 ARG 0.039 0.012 13 0 "[ . 1 . 2 .]" 2 8 ASN 0.747 0.070 24 0 "[ . 1 . 2 .]" 2 9 GLN 0.374 0.035 17 0 "[ . 1 . 2 .]" 2 10 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]" 2 11 LYS 0.602 0.070 24 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 2 3 LYS O 2 6 PHE H . . 2.000 1.868 1.807 1.978 . 0 0 "[ . 1 . 2 .]" 11 2 2 3 LYS O 2 6 PHE N . . 3.000 2.837 2.766 2.969 . 0 0 "[ . 1 . 2 .]" 11 3 2 4 GLY O 2 7 ARG H . . 2.000 1.890 1.797 2.012 0.012 13 0 "[ . 1 . 2 .]" 11 4 2 4 GLY O 2 7 ARG N . . 3.000 2.871 2.770 3.010 0.010 13 0 "[ . 1 . 2 .]" 11 5 2 5 ASN O 2 8 ASN H . . 2.000 1.991 1.825 2.026 0.026 3 0 "[ . 1 . 2 .]" 11 6 2 5 ASN O 2 8 ASN N . . 3.000 2.950 2.794 2.991 . 0 0 "[ . 1 . 2 .]" 11 7 2 6 PHE O 2 9 GLN H . . 2.000 1.999 1.845 2.035 0.035 17 0 "[ . 1 . 2 .]" 11 8 2 6 PHE O 2 9 GLN N . . 3.000 2.977 2.818 3.011 0.011 3 0 "[ . 1 . 2 .]" 11 9 2 7 ARG O 2 10 ARG H . . 2.000 1.779 1.745 1.838 . 0 0 "[ . 1 . 2 .]" 11 10 2 7 ARG O 2 10 ARG N . . 3.000 2.734 2.686 2.807 . 0 0 "[ . 1 . 2 .]" 11 11 2 8 ASN O 2 11 LYS H . . 2.000 1.961 1.833 2.070 0.070 24 0 "[ . 1 . 2 .]" 11 12 2 8 ASN O 2 11 LYS N . . 3.000 2.907 2.744 3.045 0.045 24 0 "[ . 1 . 2 .]" 11 stop_ save_ save_distance_constraint_statistics_12 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 12 _Distance_constraint_stats_list.Constraint_count 6 _Distance_constraint_stats_list.Viol_count 103 _Distance_constraint_stats_list.Viol_total 47.097 _Distance_constraint_stats_list.Viol_max 0.058 _Distance_constraint_stats_list.Viol_rms 0.0129 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0126 _Distance_constraint_stats_list.Viol_average_violations_only 0.0183 _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 2 17 ASN 1.884 0.058 4 0 "[ . 1 . 2 .]" 2 28 CYS 0.474 0.025 3 0 "[ . 1 . 2 .]" 2 31 PRO 0.797 0.042 17 0 "[ . 1 . 2 .]" 2 33 LYS 0.613 0.058 4 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 2 17 ASN HD21 2 28 CYS SG . . 2.550 2.564 2.556 2.575 0.025 3 0 "[ . 1 . 2 .]" 12 2 2 17 ASN ND2 2 28 CYS SG . . 3.550 3.553 3.539 3.564 0.014 22 0 "[ . 1 . 2 .]" 12 3 2 17 ASN OD1 2 33 LYS H . . 2.000 2.021 2.004 2.058 0.058 4 0 "[ . 1 . 2 .]" 12 4 2 17 ASN OD1 2 33 LYS N . . 3.000 2.999 2.981 3.024 0.024 4 0 "[ . 1 . 2 .]" 12 5 2 17 ASN HD22 2 31 PRO O . . 2.000 2.032 2.020 2.042 0.042 17 0 "[ . 1 . 2 .]" 12 6 2 17 ASN ND2 2 31 PRO O . . 3.000 2.971 2.956 2.987 . 0 0 "[ . 1 . 2 .]" 12 stop_ save_ save_distance_constraint_statistics_13 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 13 _Distance_constraint_stats_list.Constraint_count 42 _Distance_constraint_stats_list.Viol_count 106 _Distance_constraint_stats_list.Viol_total 21.954 _Distance_constraint_stats_list.Viol_max 0.036 _Distance_constraint_stats_list.Viol_rms 0.0033 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0008 _Distance_constraint_stats_list.Viol_average_violations_only 0.0083 _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 G 0.014 0.014 9 0 "[ . 1 . 2 .]" 1 2 G 0.021 0.007 25 0 "[ . 1 . 2 .]" 1 3 A 0.006 0.004 10 0 "[ . 1 . 2 .]" 1 4 C 0.181 0.012 25 0 "[ . 1 . 2 .]" 1 5 U 0.020 0.007 22 0 "[ . 1 . 2 .]" 1 6 A 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 7 G 0.336 0.029 18 0 "[ . 1 . 2 .]" 1 8 C 0.300 0.036 15 0 "[ . 1 . 2 .]" 1 13 G 0.300 0.036 15 0 "[ . 1 . 2 .]" 1 14 C 0.336 0.029 18 0 "[ . 1 . 2 .]" 1 15 U 0.000 0.000 . 0 "[ . 1 . 2 .]" 1 16 A 0.020 0.007 22 0 "[ . 1 . 2 .]" 1 17 G 0.181 0.012 25 0 "[ . 1 . 2 .]" 1 18 U 0.006 0.004 10 0 "[ . 1 . 2 .]" 1 19 C 0.021 0.007 25 0 "[ . 1 . 2 .]" 1 20 C 0.014 0.014 9 0 "[ . 1 . 2 .]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 G H1 1 20 C N3 . . 2.000 1.897 1.813 1.991 . 0 0 "[ . 1 . 2 .]" 13 2 1 1 G N1 1 20 C N3 . . 3.000 2.814 2.744 2.893 . 0 0 "[ . 1 . 2 .]" 13 3 1 1 G H21 1 20 C O2 . . 2.000 1.914 1.815 2.014 0.014 9 0 "[ . 1 . 2 .]" 13 4 1 1 G N2 1 20 C O2 . . 3.000 2.845 2.749 2.951 . 0 0 "[ . 1 . 2 .]" 13 5 1 1 G O6 1 20 C H41 . . 2.000 1.954 1.828 2.000 . 15 0 "[ . 1 . 2 .]" 13 6 1 1 G O6 1 20 C N4 . . 3.000 2.833 2.690 2.974 . 0 0 "[ . 1 . 2 .]" 13 7 1 2 G H1 1 19 C N3 . . 2.000 1.834 1.796 1.910 . 0 0 "[ . 1 . 2 .]" 13 8 1 2 G N1 1 19 C N3 . . 3.000 2.765 2.694 2.822 . 0 0 "[ . 1 . 2 .]" 13 9 1 2 G H21 1 19 C O2 . . 2.000 1.982 1.874 2.007 0.007 25 0 "[ . 1 . 2 .]" 13 10 1 2 G N2 1 19 C O2 . . 3.000 2.799 2.697 2.911 . 0 0 "[ . 1 . 2 .]" 13 11 1 2 G O6 1 19 C H41 . . 2.000 1.986 1.959 2.006 0.006 25 0 "[ . 1 . 2 .]" 13 12 1 2 G O6 1 19 C N4 . . 3.000 2.927 2.855 2.979 . 0 0 "[ . 1 . 2 .]" 13 13 1 3 A N1 1 18 U H3 . . 2.000 1.917 1.798 2.004 0.004 10 0 "[ . 1 . 2 .]" 13 14 1 3 A N1 1 18 U N3 . . 3.000 2.879 2.770 2.983 . 0 0 "[ . 1 . 2 .]" 13 15 1 3 A H61 1 18 U O4 . . 2.000 1.924 1.802 1.998 . 0 0 "[ . 1 . 2 .]" 13 16 1 3 A N6 1 18 U O4 . . 3.000 2.899 2.773 2.981 . 0 0 "[ . 1 . 2 .]" 13 17 1 4 C N3 1 17 G H1 . . 2.000 1.792 1.779 1.828 . 0 0 "[ . 1 . 2 .]" 13 18 1 4 C N3 1 17 G N1 . . 3.000 2.718 2.694 2.746 . 0 0 "[ . 1 . 2 .]" 13 19 1 4 C O2 1 17 G H21 . . 2.000 1.998 1.975 2.012 0.012 25 0 "[ . 1 . 2 .]" 13 20 1 4 C O2 1 17 G N2 . . 3.000 2.721 2.685 2.782 . 0 0 "[ . 1 . 2 .]" 13 21 1 4 C H41 1 17 G O6 . . 2.000 2.002 1.980 2.010 0.010 15 0 "[ . 1 . 2 .]" 13 22 1 4 C N4 1 17 G O6 . . 3.000 2.952 2.871 3.001 0.001 12 0 "[ . 1 . 2 .]" 13 23 1 5 U H3 1 16 A N1 . . 2.000 1.882 1.793 2.007 0.007 7 0 "[ . 1 . 2 .]" 13 24 1 5 U N3 1 16 A N1 . . 3.000 2.743 2.692 2.828 . 0 0 "[ . 1 . 2 .]" 13 25 1 5 U O4 1 16 A H61 . . 2.000 1.892 1.799 2.007 0.007 22 0 "[ . 1 . 2 .]" 13 26 1 5 U O4 1 16 A N6 . . 3.000 2.783 2.689 2.934 . 0 0 "[ . 1 . 2 .]" 13 27 1 6 A N1 1 15 U H3 . . 2.000 1.870 1.793 1.967 . 0 0 "[ . 1 . 2 .]" 13 28 1 6 A N1 1 15 U N3 . . 3.000 2.697 2.685 2.747 . 0 0 "[ . 1 . 2 .]" 13 29 1 6 A H61 1 15 U O4 . . 2.000 1.883 1.793 1.990 . 0 0 "[ . 1 . 2 .]" 13 30 1 6 A N6 1 15 U O4 . . 3.000 2.816 2.742 2.927 . 0 0 "[ . 1 . 2 .]" 13 31 1 7 G H1 1 14 C N3 . . 2.000 1.959 1.858 2.014 0.014 24 0 "[ . 1 . 2 .]" 13 32 1 7 G N1 1 14 C N3 . . 3.000 2.788 2.714 2.877 . 0 0 "[ . 1 . 2 .]" 13 33 1 7 G H21 1 14 C O2 . . 2.000 2.008 1.969 2.029 0.029 18 0 "[ . 1 . 2 .]" 13 34 1 7 G N2 1 14 C O2 . . 3.000 2.734 2.678 2.824 . 0 0 "[ . 1 . 2 .]" 13 35 1 7 G O6 1 14 C H41 . . 2.000 1.966 1.798 2.013 0.013 23 0 "[ . 1 . 2 .]" 13 36 1 7 G O6 1 14 C N4 . . 3.000 2.823 2.695 2.949 . 0 0 "[ . 1 . 2 .]" 13 37 1 8 C N3 1 13 G H1 . . 2.000 1.920 1.800 2.021 0.021 19 0 "[ . 1 . 2 .]" 13 38 1 8 C N3 1 13 G N1 . . 3.000 2.753 2.690 2.853 . 0 0 "[ . 1 . 2 .]" 13 39 1 8 C O2 1 13 G H21 . . 2.000 1.911 1.790 2.036 0.036 15 0 "[ . 1 . 2 .]" 13 40 1 8 C O2 1 13 G N2 . . 3.000 2.781 2.680 2.951 . 0 0 "[ . 1 . 2 .]" 13 41 1 8 C H41 1 13 G O6 . . 2.000 1.983 1.795 2.029 0.029 25 0 "[ . 1 . 2 .]" 13 42 1 8 C N4 1 13 G O6 . . 3.000 2.733 2.670 2.893 . 0 0 "[ . 1 . 2 .]" 13 stop_ save_
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