NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
384150 | 1kaj | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kaj 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 241 _Distance_constraint_stats_list.Viol_count 44 _Distance_constraint_stats_list.Viol_total 1.738 _Distance_constraint_stats_list.Viol_max 0.187 _Distance_constraint_stats_list.Viol_rms 0.0231 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0072 _Distance_constraint_stats_list.Viol_average_violations_only 0.0395 _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 G 0.031 0.015 1 0 "[ ]" 1 2 G 0.071 0.031 1 0 "[ ]" 1 3 C 0.054 0.031 1 0 "[ ]" 1 4 G 0.026 0.016 1 0 "[ ]" 1 5 C 0.038 0.028 1 0 "[ ]" 1 6 A 0.073 0.045 1 0 "[ ]" 1 7 G 0.141 0.081 1 0 "[ ]" 1 8 U 0.015 0.015 1 0 "[ ]" 1 9 G 0.040 0.026 1 0 "[ ]" 1 10 G 0.040 0.026 1 0 "[ ]" 1 11 G 0.000 0.000 . 0 "[ ]" 1 12 C 0.071 0.059 1 0 "[ ]" 1 13 U 0.139 0.069 1 0 "[ ]" 1 14 A 0.143 0.069 1 0 "[ ]" 1 15 G 0.276 0.187 1 0 "[ ]" 1 16 C 0.028 0.015 1 0 "[ ]" 1 17 G 0.047 0.022 1 0 "[ ]" 1 18 C 0.073 0.051 1 0 "[ ]" 1 19 C 0.062 0.051 1 0 "[ ]" 1 20 A 0.405 0.152 1 0 "[ ]" 1 21 C 0.361 0.148 1 0 "[ ]" 1 22 U 0.215 0.102 1 0 "[ ]" 1 23 C 0.130 0.045 1 0 "[ ]" 1 24 A 0.056 0.035 1 0 "[ ]" 1 25 A 0.058 0.043 1 0 "[ ]" 1 26 A 0.130 0.050 1 0 "[ ]" 1 27 A 0.087 0.050 1 0 "[ ]" 1 28 G 0.000 0.000 . 0 "[ ]" 1 29 C 0.011 0.011 1 0 "[ ]" 1 30 C 0.036 0.025 1 0 "[ ]" 1 31 C 0.025 0.025 1 0 "[ ]" 1 32 G 0.000 0.000 . 0 "[ ]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 G H1' 1 1 G H8 2.000 . 4.000 3.902 3.902 3.902 . 0 0 "[ ]" 1 2 1 1 G H2' 1 1 G H8 2.500 2.500 5.000 3.426 3.426 3.426 . 0 0 "[ ]" 1 3 1 1 G H3' 1 1 G H8 2.000 . 4.000 2.122 2.122 2.122 . 0 0 "[ ]" 1 4 1 1 G H1' 1 2 G H8 2.000 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1 5 1 1 G H2' 1 2 G H8 1.800 . 3.000 2.550 2.550 2.550 . 0 0 "[ ]" 1 6 1 1 G H8 1 2 G H8 3.500 3.500 6.000 3.494 3.494 3.494 0.006 1 0 "[ ]" 1 7 1 1 G H1 1 2 G H1 3.200 3.200 4.500 4.192 4.192 4.192 . 0 0 "[ ]" 1 8 1 1 G H3' 1 2 G H8 2.000 . 4.000 2.876 2.876 2.876 . 0 0 "[ ]" 1 9 1 1 G H1' 1 20 A H2 2.000 . 4.000 4.010 4.010 4.010 0.010 1 0 "[ ]" 1 10 1 2 G H1' 1 2 G H8 2.000 . 4.000 3.835 3.835 3.835 . 0 0 "[ ]" 1 11 1 2 G H2' 1 2 G H8 2.500 2.500 5.000 3.759 3.759 3.759 . 0 0 "[ ]" 1 12 1 2 G H3' 1 2 G H8 2.000 . 4.000 2.668 2.668 2.668 . 0 0 "[ ]" 1 13 1 2 G H1' 1 3 C H6 2.000 . 5.000 4.775 4.775 4.775 . 0 0 "[ ]" 1 14 1 2 G H2' 1 3 C H6 1.800 . 3.000 2.096 2.096 2.096 . 0 0 "[ ]" 1 15 1 2 G H8 1 3 C H5 2.000 . 4.000 3.213 3.213 3.213 . 0 0 "[ ]" 1 16 1 2 G H3' 1 3 C H6 2.000 . 4.000 3.310 3.310 3.310 . 0 0 "[ ]" 1 17 1 2 G H1' 1 3 C H5 2.500 2.500 5.000 5.031 5.031 5.031 0.031 1 0 "[ ]" 1 18 1 2 G H1 1 17 G H1 3.200 3.200 4.500 4.175 4.175 4.175 . 0 0 "[ ]" 1 19 1 3 C H1' 1 3 C H6 2.000 . 4.000 3.626 3.626 3.626 . 0 0 "[ ]" 1 20 1 3 C H2' 1 3 C H6 2.500 2.500 5.000 3.731 3.731 3.731 . 0 0 "[ ]" 1 21 1 3 C H3' 1 3 C H6 2.000 . 4.000 2.510 2.510 2.510 . 0 0 "[ ]" 1 22 1 3 C H1' 1 4 G H8 2.000 . 5.000 4.852 4.852 4.852 . 0 0 "[ ]" 1 23 1 3 C H2' 1 4 G H8 1.800 . 3.000 2.189 2.189 2.189 . 0 0 "[ ]" 1 24 1 3 C H3' 1 4 G H8 2.000 . 4.000 3.265 3.265 3.265 . 0 0 "[ ]" 1 25 1 3 C H5 1 4 G H8 3.000 3.000 5.500 5.516 5.516 5.516 0.016 1 0 "[ ]" 1 26 1 4 G H1' 1 4 G H8 2.000 . 4.000 3.831 3.831 3.831 . 0 0 "[ ]" 1 27 1 4 G H2' 1 4 G H8 2.500 2.500 5.000 3.787 3.787 3.787 . 0 0 "[ ]" 1 28 1 4 G H3' 1 4 G H8 2.000 . 4.000 2.777 2.777 2.777 . 0 0 "[ ]" 1 29 1 4 G H1' 1 5 C H6 2.000 . 5.000 5.010 5.010 5.010 0.010 1 0 "[ ]" 1 30 1 4 G H2' 1 5 C H6 1.800 . 3.000 2.302 2.302 2.302 . 0 0 "[ ]" 1 31 1 4 G H3' 1 5 C H6 2.000 . 4.000 3.755 3.755 3.755 . 0 0 "[ ]" 1 32 1 4 G H2' 1 5 C H5 2.000 . 4.000 3.582 3.582 3.582 . 0 0 "[ ]" 1 33 1 4 G H1 1 15 G H1 3.200 3.200 4.500 3.542 3.542 3.542 . 0 0 "[ ]" 1 34 1 4 G H1 1 17 G H1 3.200 3.200 4.500 3.665 3.665 3.665 . 0 0 "[ ]" 1 35 1 5 C H1' 1 5 C H6 2.000 . 4.000 3.672 3.672 3.672 . 0 0 "[ ]" 1 36 1 5 C H2' 1 5 C H6 2.500 2.500 5.000 3.566 3.566 3.566 . 0 0 "[ ]" 1 37 1 5 C H3' 1 5 C H6 2.000 . 4.000 2.249 2.249 2.249 . 0 0 "[ ]" 1 38 1 5 C H6 1 6 A H8 2.500 2.500 5.000 4.775 4.775 4.775 . 0 0 "[ ]" 1 39 1 5 C H1' 1 6 A H8 2.500 2.500 5.000 5.028 5.028 5.028 0.028 1 0 "[ ]" 1 40 1 5 C H2' 1 6 A H8 1.800 . 3.000 2.369 2.369 2.369 . 0 0 "[ ]" 1 41 1 5 C H3' 1 6 A H8 2.000 . 4.000 3.448 3.448 3.448 . 0 0 "[ ]" 1 42 1 6 A H1' 1 6 A H8 2.000 . 4.000 3.651 3.651 3.651 . 0 0 "[ ]" 1 43 1 6 A H2' 1 6 A H8 2.500 2.500 5.000 4.293 4.293 4.293 . 0 0 "[ ]" 1 44 1 6 A H3' 1 6 A H8 2.000 . 4.000 3.328 3.328 3.328 . 0 0 "[ ]" 1 45 1 6 A H2 1 14 A H2 2.000 . 4.000 3.247 3.247 3.247 . 0 0 "[ ]" 1 46 1 6 A H1' 1 7 G H8 2.500 2.500 5.000 4.806 4.806 4.806 . 0 0 "[ ]" 1 47 1 6 A H3' 1 7 G H8 2.000 . 4.000 2.895 2.895 2.895 . 0 0 "[ ]" 1 48 1 6 A H2' 1 7 G H8 1.800 . 3.000 2.242 2.242 2.242 . 0 0 "[ ]" 1 49 1 6 A H2 1 7 G H1' 2.000 . 4.500 2.611 2.611 2.611 . 0 0 "[ ]" 1 50 1 6 A H8 1 7 G H8 2.500 2.500 5.000 5.045 5.045 5.045 0.045 1 0 "[ ]" 1 51 1 6 A H2 1 15 G H1' 3.500 3.500 6.500 4.681 4.681 4.681 . 0 0 "[ ]" 1 52 1 7 G H1' 1 7 G H8 2.000 . 4.000 3.721 3.721 3.721 . 0 0 "[ ]" 1 53 1 7 G H2' 1 7 G H8 2.000 . 4.000 4.081 4.081 4.081 0.081 1 0 "[ ]" 1 54 1 7 G H3' 1 7 G H8 2.000 . 4.000 3.163 3.163 3.163 . 0 0 "[ ]" 1 55 1 7 G H1' 1 8 U H6 2.500 2.500 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1 56 1 7 G H8 1 8 U H6 2.500 2.500 5.000 4.854 4.854 4.854 . 0 0 "[ ]" 1 57 1 8 U H1' 1 8 U H6 2.000 . 4.000 3.610 3.610 3.610 . 0 0 "[ ]" 1 58 1 8 U H2' 1 8 U H6 2.000 . 4.000 3.610 3.610 3.610 . 0 0 "[ ]" 1 59 1 8 U H3' 1 8 U H6 2.000 . 4.000 2.900 2.900 2.900 . 0 0 "[ ]" 1 60 1 9 G H1' 1 9 G H8 2.000 . 4.000 3.906 3.906 3.906 . 0 0 "[ ]" 1 61 1 9 G H2' 1 9 G H8 2.500 2.500 5.000 3.317 3.317 3.317 . 0 0 "[ ]" 1 62 1 9 G H3' 1 9 G H8 2.000 . 4.000 2.323 2.323 2.323 . 0 0 "[ ]" 1 63 1 9 G H1' 1 10 G H8 2.000 . 5.000 5.014 5.014 5.014 0.014 1 0 "[ ]" 1 64 1 9 G H2' 1 10 G H8 1.800 . 3.000 2.370 2.370 2.370 . 0 0 "[ ]" 1 65 1 9 G H1 1 10 G H1 3.200 3.200 4.500 4.181 4.181 4.181 . 0 0 "[ ]" 1 66 1 9 G H3' 1 10 G H8 2.000 . 4.000 3.065 3.065 3.065 . 0 0 "[ ]" 1 67 1 9 G H8 1 10 G H8 3.500 3.500 6.000 3.695 3.695 3.695 . 0 0 "[ ]" 1 68 1 10 G H1' 1 10 G H8 2.000 . 4.000 3.858 3.858 3.858 . 0 0 "[ ]" 1 69 1 10 G H2' 1 10 G H8 2.500 2.500 5.000 3.653 3.653 3.653 . 0 0 "[ ]" 1 70 1 10 G H3' 1 10 G H8 2.000 . 4.000 2.628 2.628 2.628 . 0 0 "[ ]" 1 71 1 10 G H1' 1 11 G H8 2.000 . 5.000 4.982 4.982 4.982 . 0 0 "[ ]" 1 72 1 10 G H2' 1 11 G H8 2.000 . 4.000 2.238 2.238 2.238 . 0 0 "[ ]" 1 73 1 10 G H3' 1 11 G H8 2.000 . 4.000 3.443 3.443 3.443 . 0 0 "[ ]" 1 74 1 10 G H8 1 11 G H8 2.500 2.500 5.000 4.775 4.775 4.775 . 0 0 "[ ]" 1 75 1 10 G H1 1 11 G H1 3.200 3.200 4.500 4.366 4.366 4.366 . 0 0 "[ ]" 1 76 1 11 G H1' 1 11 G H8 2.000 . 4.000 3.824 3.824 3.824 . 0 0 "[ ]" 1 77 1 11 G H2' 1 11 G H8 2.500 2.500 5.000 3.824 3.824 3.824 . 0 0 "[ ]" 1 78 1 11 G H3' 1 11 G H8 2.000 . 4.000 2.741 2.741 2.741 . 0 0 "[ ]" 1 79 1 11 G H1' 1 12 C H6 2.000 . 5.000 4.963 4.963 4.963 . 0 0 "[ ]" 1 80 1 11 G H2' 1 12 C H6 1.800 . 3.000 2.342 2.342 2.342 . 0 0 "[ ]" 1 81 1 11 G H3' 1 12 C H6 2.000 . 4.000 3.180 3.180 3.180 . 0 0 "[ ]" 1 82 1 11 G H8 1 12 C H6 3.500 3.500 6.000 4.549 4.549 4.549 . 0 0 "[ ]" 1 83 1 11 G H1 1 28 G H1 3.200 3.200 4.500 3.258 3.258 3.258 . 0 0 "[ ]" 1 84 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.681 3.681 3.681 . 0 0 "[ ]" 1 85 1 12 C H2' 1 12 C H6 2.500 2.500 5.000 3.387 3.387 3.387 . 0 0 "[ ]" 1 86 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.601 2.601 2.601 . 0 0 "[ ]" 1 87 1 12 C H1' 1 13 U H6 2.000 . 5.000 5.012 5.012 5.012 0.012 1 0 "[ ]" 1 88 1 12 C H2' 1 13 U H6 1.800 . 3.000 2.296 2.296 2.296 . 0 0 "[ ]" 1 89 1 12 C H6 1 13 U H6 2.500 2.500 5.000 4.128 4.128 4.128 . 0 0 "[ ]" 1 90 1 12 C H3' 1 13 U H6 2.000 . 4.000 3.140 3.140 3.140 . 0 0 "[ ]" 1 91 1 12 C H6 1 13 U H5 2.500 2.500 5.000 3.744 3.744 3.744 . 0 0 "[ ]" 1 92 1 12 C H2' 1 13 U H5 2.000 . 4.000 4.059 4.059 4.059 0.059 1 0 "[ ]" 1 93 1 12 C H3' 1 13 U H5 2.500 2.500 4.500 3.810 3.810 3.810 . 0 0 "[ ]" 1 94 1 13 U H1' 1 13 U H6 3.000 3.000 6.000 3.404 3.404 3.404 . 0 0 "[ ]" 1 95 1 13 U H2' 1 13 U H6 2.500 2.500 5.000 4.197 4.197 4.197 . 0 0 "[ ]" 1 96 1 13 U H3' 1 13 U H6 2.000 . 4.000 3.400 3.400 3.400 . 0 0 "[ ]" 1 97 1 13 U H1' 1 14 A H8 2.500 2.500 5.000 5.069 5.069 5.069 0.069 1 0 "[ ]" 1 98 1 13 U H2' 1 14 A H8 2.000 . 4.000 2.991 2.991 2.991 . 0 0 "[ ]" 1 99 1 13 U H3' 1 14 A H8 2.000 . 4.000 2.542 2.542 2.542 . 0 0 "[ ]" 1 100 1 13 U H6 1 14 A H8 2.500 2.500 5.000 4.324 4.324 4.324 . 0 0 "[ ]" 1 101 1 13 U H5 1 14 A H8 3.500 3.500 6.000 4.672 4.672 4.672 . 0 0 "[ ]" 1 102 1 14 A H1' 1 14 A H8 2.000 . 4.000 3.590 3.590 3.590 . 0 0 "[ ]" 1 103 1 14 A H2' 1 14 A H8 2.500 2.500 5.000 4.357 4.357 4.357 . 0 0 "[ ]" 1 104 1 14 A H3' 1 14 A H8 2.000 . 4.000 3.525 3.525 3.525 . 0 0 "[ ]" 1 105 1 14 A H1' 1 15 G H8 2.500 2.500 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 1 106 1 14 A H2' 1 15 G H8 2.000 . 4.000 2.546 2.546 2.546 . 0 0 "[ ]" 1 107 1 14 A H3' 1 15 G H8 2.000 . 4.000 2.846 2.846 2.846 . 0 0 "[ ]" 1 108 1 14 A H8 1 15 G H8 2.500 2.500 5.000 5.059 5.059 5.059 0.059 1 0 "[ ]" 1 109 1 14 A H2 1 15 G H1' 2.000 . 4.000 2.812 2.812 2.812 . 0 0 "[ ]" 1 110 1 14 A H2 1 15 G H8 3.000 3.000 5.500 4.472 4.472 4.472 . 0 0 "[ ]" 1 111 1 15 G H1' 1 15 G H8 2.000 . 4.000 3.651 3.651 3.651 . 0 0 "[ ]" 1 112 1 15 G H2' 1 15 G H8 2.000 . 4.000 4.187 4.187 4.187 0.187 1 0 "[ ]" 1 113 1 15 G H3' 1 15 G H8 2.000 . 4.000 3.304 3.304 3.304 . 0 0 "[ ]" 1 114 1 15 G H1' 1 16 C H6 2.000 . 5.000 5.015 5.015 5.015 0.015 1 0 "[ ]" 1 115 1 15 G H2' 1 16 C H6 1.800 . 3.000 2.329 2.329 2.329 . 0 0 "[ ]" 1 116 1 15 G H3' 1 16 C H6 2.000 . 4.000 3.290 3.290 3.290 . 0 0 "[ ]" 1 117 1 15 G H8 1 16 C H5 2.500 2.500 5.000 4.607 4.607 4.607 . 0 0 "[ ]" 1 118 1 15 G H2' 1 16 C H5 2.000 . 4.000 3.649 3.649 3.649 . 0 0 "[ ]" 1 119 1 16 C H1' 1 16 C H6 2.000 . 4.000 3.625 3.625 3.625 . 0 0 "[ ]" 1 120 1 16 C H2' 1 16 C H6 2.500 2.500 5.000 3.733 3.733 3.733 . 0 0 "[ ]" 1 121 1 16 C H3' 1 16 C H6 2.000 . 4.000 2.535 2.535 2.535 . 0 0 "[ ]" 1 122 1 16 C H1' 1 17 G H8 2.000 . 5.000 4.980 4.980 4.980 . 0 0 "[ ]" 1 123 1 16 C H2' 1 17 G H8 1.800 . 3.000 2.251 2.251 2.251 . 0 0 "[ ]" 1 124 1 16 C H3' 1 17 G H8 2.000 . 4.000 3.346 3.346 3.346 . 0 0 "[ ]" 1 125 1 16 C H6 1 17 G H8 2.500 2.500 5.000 5.013 5.013 5.013 0.013 1 0 "[ ]" 1 126 1 17 G H1' 1 17 G H8 2.000 . 4.000 3.840 3.840 3.840 . 0 0 "[ ]" 1 127 1 17 G H2' 1 17 G H8 2.500 2.500 5.000 3.781 3.781 3.781 . 0 0 "[ ]" 1 128 1 17 G H3' 1 17 G H8 2.000 . 4.000 2.686 2.686 2.686 . 0 0 "[ ]" 1 129 1 17 G H1' 1 18 C H6 2.000 . 5.000 5.022 5.022 5.022 0.022 1 0 "[ ]" 1 130 1 17 G H2' 1 18 C H6 1.800 . 3.000 2.256 2.256 2.256 . 0 0 "[ ]" 1 131 1 17 G H3' 1 18 C H6 2.000 . 4.000 3.332 3.332 3.332 . 0 0 "[ ]" 1 132 1 17 G H2' 1 18 C H5 2.000 . 4.000 3.019 3.019 3.019 . 0 0 "[ ]" 1 133 1 17 G H8 1 18 C H5 2.500 2.500 5.000 3.741 3.741 3.741 . 0 0 "[ ]" 1 134 1 18 C H1' 1 18 C H6 2.000 . 4.000 3.616 3.616 3.616 . 0 0 "[ ]" 1 135 1 18 C H2' 1 18 C H6 2.500 2.500 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1 136 1 18 C H3' 1 18 C H6 2.000 . 4.000 2.630 2.630 2.630 . 0 0 "[ ]" 1 137 1 18 C H1' 1 19 C H6 2.000 . 5.000 5.051 5.051 5.051 0.051 1 0 "[ ]" 1 138 1 18 C H2' 1 19 C H6 1.800 . 3.000 2.363 2.363 2.363 . 0 0 "[ ]" 1 139 1 18 C H3' 1 19 C H6 2.000 . 4.000 3.553 3.553 3.553 . 0 0 "[ ]" 1 140 1 18 C H5 1 19 C H5 2.500 2.500 5.000 5.001 5.001 5.001 0.001 1 0 "[ ]" 1 141 1 19 C H1' 1 19 C H6 2.000 . 4.000 3.657 3.657 3.657 . 0 0 "[ ]" 1 142 1 19 C H2' 1 19 C H6 2.500 2.500 5.000 3.612 3.612 3.612 . 0 0 "[ ]" 1 143 1 19 C H3' 1 19 C H6 2.000 . 4.000 2.379 2.379 2.379 . 0 0 "[ ]" 1 144 1 19 C H1' 1 20 A H8 2.000 . 4.500 4.510 4.510 4.510 0.010 1 0 "[ ]" 1 145 1 19 C H2' 1 20 A H8 1.800 . 3.000 2.519 2.519 2.519 . 0 0 "[ ]" 1 146 1 19 C H3' 1 20 A H8 2.000 . 4.000 3.828 3.828 3.828 . 0 0 "[ ]" 1 147 1 19 C H6 1 20 A H8 2.500 2.500 5.000 4.373 4.373 4.373 . 0 0 "[ ]" 1 148 1 20 A H1' 1 20 A H8 2.000 . 4.000 3.660 3.660 3.660 . 0 0 "[ ]" 1 149 1 20 A H2' 1 20 A H8 2.500 2.500 5.000 4.228 4.228 4.228 . 0 0 "[ ]" 1 150 1 20 A H3' 1 20 A H8 1.800 . 3.000 3.152 3.152 3.152 0.152 1 0 "[ ]" 1 151 1 20 A H1' 1 20 A H2 3.000 3.000 6.000 4.862 4.862 4.862 . 0 0 "[ ]" 1 152 1 20 A H1' 1 21 C H6 2.000 . 5.000 4.508 4.508 4.508 . 0 0 "[ ]" 1 153 1 20 A H2' 1 21 C H6 1.800 . 3.000 1.898 1.898 1.898 . 0 0 "[ ]" 1 154 1 20 A H3' 1 21 C H6 2.000 . 4.000 2.832 2.832 2.832 . 0 0 "[ ]" 1 155 1 20 A H8 1 21 C H6 2.500 2.500 5.000 4.932 4.932 4.932 . 0 0 "[ ]" 1 156 1 20 A H1' 1 21 C H5 2.000 . 4.500 4.648 4.648 4.648 0.148 1 0 "[ ]" 1 157 1 20 A H8 1 21 C H5 2.500 2.500 5.000 3.161 3.161 3.161 . 0 0 "[ ]" 1 158 1 20 A H2 1 21 C H1' 1.800 . 3.000 3.004 3.004 3.004 0.004 1 0 "[ ]" 1 159 1 20 A H2 1 21 C H2' 3.000 3.000 6.000 5.568 5.568 5.568 . 0 0 "[ ]" 1 160 1 20 A H2 1 21 C H3' 3.000 3.000 6.000 6.080 6.080 6.080 0.080 1 0 "[ ]" 1 161 1 21 C H1' 1 21 C H6 2.000 . 4.000 3.571 3.571 3.571 . 0 0 "[ ]" 1 162 1 21 C H2' 1 21 C H6 2.500 2.500 5.000 3.883 3.883 3.883 . 0 0 "[ ]" 1 163 1 21 C H3' 1 21 C H6 1.800 . 3.000 2.607 2.607 2.607 . 0 0 "[ ]" 1 164 1 21 C H1' 1 22 U H6 2.500 2.500 5.000 5.102 5.102 5.102 0.102 1 0 "[ ]" 1 165 1 21 C H2' 1 22 U H6 1.800 . 3.000 2.497 2.497 2.497 . 0 0 "[ ]" 1 166 1 21 C H3' 1 22 U H6 2.000 . 4.000 2.756 2.756 2.756 . 0 0 "[ ]" 1 167 1 21 C H5 1 22 U H5 2.000 . 4.000 4.027 4.027 4.027 0.027 1 0 "[ ]" 1 168 1 21 C H6 1 22 U H6 3.000 3.000 5.500 4.757 4.757 4.757 . 0 0 "[ ]" 1 169 1 21 C H2' 1 22 U H5 2.500 2.500 5.000 3.567 3.567 3.567 . 0 0 "[ ]" 1 170 1 22 U H1' 1 22 U H6 2.000 . 4.000 3.611 3.611 3.611 . 0 0 "[ ]" 1 171 1 22 U H2' 1 22 U H6 1.800 . 3.000 3.045 3.045 3.045 0.045 1 0 "[ ]" 1 172 1 22 U H3' 1 22 U H6 2.000 . 4.500 4.541 4.541 4.541 0.041 1 0 "[ ]" 1 173 1 22 U H1' 1 23 C H6 3.500 3.500 6.000 4.614 4.614 4.614 . 0 0 "[ ]" 1 174 1 22 U H2' 1 23 C H6 1.800 . 3.000 2.425 2.425 2.425 . 0 0 "[ ]" 1 175 1 23 C H1' 1 23 C H6 2.000 . 4.000 3.712 3.712 3.712 . 0 0 "[ ]" 1 176 1 23 C H2' 1 23 C H6 1.800 . 3.000 3.045 3.045 3.045 0.045 1 0 "[ ]" 1 177 1 23 C H3' 1 23 C H6 2.500 2.500 5.000 2.471 2.471 2.471 0.029 1 0 "[ ]" 1 178 1 23 C H1' 1 24 A H8 3.500 3.500 6.000 4.107 4.107 4.107 . 0 0 "[ ]" 1 179 1 23 C H2' 1 24 A H8 1.800 . 3.000 2.026 2.026 2.026 . 0 0 "[ ]" 1 180 1 23 C H3' 1 24 A H8 2.000 . 4.000 4.020 4.020 4.020 0.020 1 0 "[ ]" 1 181 1 23 C H6 1 24 A H8 2.500 2.500 5.000 5.035 5.035 5.035 0.035 1 0 "[ ]" 1 182 1 24 A H1' 1 24 A H8 2.000 . 4.000 3.925 3.925 3.925 . 0 0 "[ ]" 1 183 1 24 A H2' 1 24 A H8 2.000 . 4.000 2.520 2.520 2.520 . 0 0 "[ ]" 1 184 1 24 A H3' 1 24 A H8 3.500 3.500 6.000 4.592 4.592 4.592 . 0 0 "[ ]" 1 185 1 24 A H1' 1 25 A H8 2.500 2.500 5.000 3.765 3.765 3.765 . 0 0 "[ ]" 1 186 1 24 A H2' 1 25 A H8 2.000 . 4.000 3.401 3.401 3.401 . 0 0 "[ ]" 1 187 1 24 A H2 1 25 A H1' 2.500 2.500 5.000 3.664 3.664 3.664 . 0 0 "[ ]" 1 188 1 24 A H8 1 25 A H8 2.500 2.500 5.000 4.934 4.934 4.934 . 0 0 "[ ]" 1 189 1 25 A H1' 1 25 A H8 2.000 . 4.000 3.872 3.872 3.872 . 0 0 "[ ]" 1 190 1 25 A H2' 1 25 A H8 1.800 . 3.000 3.015 3.015 3.015 0.015 1 0 "[ ]" 1 191 1 25 A H3' 1 25 A H8 3.500 3.500 6.000 4.813 4.813 4.813 . 0 0 "[ ]" 1 192 1 25 A H1' 1 26 A H8 3.500 3.500 6.500 4.813 4.813 4.813 . 0 0 "[ ]" 1 193 1 25 A H2' 1 26 A H8 2.000 . 4.000 4.043 4.043 4.043 0.043 1 0 "[ ]" 1 194 1 25 A H2 1 26 A H1' 3.500 3.500 6.000 4.511 4.511 4.511 . 0 0 "[ ]" 1 195 1 26 A H1' 1 26 A H8 2.000 . 4.000 3.884 3.884 3.884 . 0 0 "[ ]" 1 196 1 26 A H2' 1 26 A H8 2.000 . 4.000 2.918 2.918 2.918 . 0 0 "[ ]" 1 197 1 26 A H3' 1 26 A H8 3.500 3.500 6.000 4.694 4.694 4.694 . 0 0 "[ ]" 1 198 1 26 A H1' 1 27 A H8 3.500 3.500 6.000 4.992 4.992 4.992 . 0 0 "[ ]" 1 199 1 26 A H2' 1 27 A H8 2.500 2.500 5.000 2.463 2.463 2.463 0.037 1 0 "[ ]" 1 200 1 26 A H8 1 27 A H8 2.500 2.500 5.000 5.050 5.050 5.050 0.050 1 0 "[ ]" 1 201 1 27 A H1' 1 27 A H8 2.500 2.500 5.000 3.924 3.924 3.924 . 0 0 "[ ]" 1 202 1 27 A H2' 1 27 A H8 1.800 . 3.000 2.350 2.350 2.350 . 0 0 "[ ]" 1 203 1 27 A H3' 1 27 A H8 3.500 3.500 6.000 4.554 4.554 4.554 . 0 0 "[ ]" 1 204 1 28 G H1' 1 28 G H8 2.000 . 4.000 3.666 3.666 3.666 . 0 0 "[ ]" 1 205 1 28 G H2' 1 28 G H8 2.000 . 5.000 4.090 4.090 4.090 . 0 0 "[ ]" 1 206 1 28 G H3' 1 28 G H8 2.000 . 4.000 3.695 3.695 3.695 . 0 0 "[ ]" 1 207 1 28 G H1' 1 29 C H6 2.000 . 5.000 4.747 4.747 4.747 . 0 0 "[ ]" 1 208 1 28 G H2' 1 29 C H6 1.800 . 3.000 2.151 2.151 2.151 . 0 0 "[ ]" 1 209 1 28 G H2' 1 29 C H5 2.000 . 4.000 2.824 2.824 2.824 . 0 0 "[ ]" 1 210 1 29 C H1' 1 29 C H6 2.000 . 4.000 3.626 3.626 3.626 . 0 0 "[ ]" 1 211 1 29 C H2' 1 29 C H6 2.500 2.500 5.000 3.730 3.730 3.730 . 0 0 "[ ]" 1 212 1 29 C H1' 1 30 C H6 2.000 . 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 1 213 1 29 C H2' 1 30 C H6 1.800 . 3.000 2.302 2.302 2.302 . 0 0 "[ ]" 1 214 1 29 C H5 1 30 C H5 2.500 2.500 5.000 3.819 3.819 3.819 . 0 0 "[ ]" 1 215 1 30 C H1' 1 30 C H6 2.000 . 4.000 3.643 3.643 3.643 . 0 0 "[ ]" 1 216 1 30 C H2' 1 30 C H6 2.500 2.500 5.000 3.670 3.670 3.670 . 0 0 "[ ]" 1 217 1 30 C H1' 1 31 C H6 2.000 . 5.000 5.025 5.025 5.025 0.025 1 0 "[ ]" 1 218 1 30 C H2' 1 31 C H6 1.800 . 3.000 2.304 2.304 2.304 . 0 0 "[ ]" 1 219 1 30 C H5 1 31 C H5 2.500 2.500 5.000 4.545 4.545 4.545 . 0 0 "[ ]" 1 220 1 31 C H1' 1 31 C H6 2.000 . 4.000 3.693 3.693 3.693 . 0 0 "[ ]" 1 221 1 31 C H2' 1 31 C H6 2.500 2.500 5.000 3.469 3.469 3.469 . 0 0 "[ ]" 1 222 1 31 C H1' 1 32 G H8 2.000 . 5.000 4.367 4.367 4.367 . 0 0 "[ ]" 1 223 1 31 C H2' 1 32 G H8 2.000 . 4.000 2.646 2.646 2.646 . 0 0 "[ ]" 1 224 1 31 C H6 1 32 G H8 2.500 2.500 5.000 3.409 3.409 3.409 . 0 0 "[ ]" 1 225 1 32 G H1' 1 32 G H8 2.000 . 4.000 3.422 3.422 3.422 . 0 0 "[ ]" 1 226 1 32 G H2' 1 32 G H8 1.800 . 3.200 2.610 2.610 2.610 . 0 0 "[ ]" 1 227 1 32 G H3' 1 32 G H8 2.500 2.500 5.000 4.851 4.851 4.851 . 0 0 "[ ]" 1 228 1 1 G H22 1 2 G H22 3.000 3.000 6.500 5.925 5.925 5.925 . 0 0 "[ ]" 1 229 1 1 G O6 1 2 G O6 3.000 3.000 6.500 3.098 3.098 3.098 . 0 0 "[ ]" 1 230 1 2 G H22 1 17 G H22 3.000 3.000 6.500 6.513 6.513 6.513 0.013 1 0 "[ ]" 1 231 1 2 G O6 1 3 C H41 3.000 3.000 6.500 2.993 2.993 2.993 0.007 1 0 "[ ]" 1 232 1 4 G H22 1 17 G H22 3.000 3.000 6.500 4.646 4.646 4.646 . 0 0 "[ ]" 1 233 1 16 C H41 1 17 G O6 3.000 3.000 6.500 3.053 3.053 3.053 . 0 0 "[ ]" 1 234 1 4 G H22 1 15 G H22 3.000 3.000 6.500 5.871 5.871 5.871 . 0 0 "[ ]" 1 235 1 15 G O6 1 16 C H41 3.000 3.000 6.500 3.173 3.173 3.173 . 0 0 "[ ]" 1 236 1 28 G O6 1 29 C H41 3.000 3.000 6.500 3.845 3.845 3.845 . 0 0 "[ ]" 1 237 1 11 G H22 1 28 G H22 3.000 3.000 6.500 5.442 5.442 5.442 . 0 0 "[ ]" 1 238 1 10 G H22 1 11 G H22 3.000 3.000 6.500 6.006 6.006 6.006 . 0 0 "[ ]" 1 239 1 10 G O6 1 11 G O6 3.000 3.000 6.500 3.457 3.457 3.457 . 0 0 "[ ]" 1 240 1 9 G H22 1 10 G H22 3.000 3.000 6.500 6.238 6.238 6.238 . 0 0 "[ ]" 1 241 1 9 G O6 1 10 G O6 3.000 3.000 6.500 2.974 2.974 2.974 0.026 1 0 "[ ]" 1 stop_ save_ save_distance_constraint_statistics_2 _Distance_constraint_stats_list.Sf_category distance_constraint_statistics _Distance_constraint_stats_list.Constraint_list_ID 2 _Distance_constraint_stats_list.Constraint_count 36 _Distance_constraint_stats_list.Viol_count 18 _Distance_constraint_stats_list.Viol_total 0.453 _Distance_constraint_stats_list.Viol_max 0.052 _Distance_constraint_stats_list.Viol_rms 0.0171 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0126 _Distance_constraint_stats_list.Viol_average_violations_only 0.0252 _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 0.056 0.033 1 0 "[ ]" 1 2 G 0.029 0.029 1 0 "[ ]" 1 3 C 0.052 0.052 1 0 "[ ]" 1 4 G 0.058 0.045 1 0 "[ ]" 1 5 C 0.008 0.004 1 0 "[ ]" 1 9 G 0.032 0.032 1 0 "[ ]" 1 10 G 0.047 0.041 1 0 "[ ]" 1 11 G 0.076 0.042 1 0 "[ ]" 1 12 C 0.095 0.039 1 0 "[ ]" 1 15 G 0.008 0.004 1 0 "[ ]" 1 16 C 0.058 0.045 1 0 "[ ]" 1 17 G 0.052 0.052 1 0 "[ ]" 1 18 C 0.029 0.029 1 0 "[ ]" 1 19 C 0.056 0.033 1 0 "[ ]" 1 28 G 0.095 0.039 1 0 "[ ]" 1 29 C 0.076 0.042 1 0 "[ ]" 1 30 C 0.047 0.041 1 0 "[ ]" 1 31 C 0.032 0.032 1 0 "[ ]" stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 G O6 1 19 C H41 1.700 . 1.800 1.787 1.787 1.787 . 0 0 "[ ]" 2 2 1 1 G H21 1 19 C N3 3.000 2.900 3.100 3.133 3.133 3.133 0.033 1 0 "[ ]" 2 3 1 1 G H21 1 19 C O2 2.000 . 2.100 1.896 1.896 1.896 0.004 1 0 "[ ]" 2 4 1 1 G H1 1 19 C N3 1.900 . 2.000 1.781 1.781 1.781 0.019 1 0 "[ ]" 2 5 1 2 G O6 1 18 C H41 1.700 . 1.800 1.797 1.797 1.797 . 0 0 "[ ]" 2 6 1 2 G H21 1 18 C N3 3.000 2.900 3.100 2.908 2.908 2.908 . 0 0 "[ ]" 2 7 1 2 G H21 1 18 C O2 2.000 . 2.100 1.871 1.871 1.871 0.029 1 0 "[ ]" 2 8 1 2 G H1 1 18 C N3 1.900 . 2.000 1.910 1.910 1.910 . 0 0 "[ ]" 2 9 1 3 C H41 1 17 G O6 1.700 . 1.800 1.780 1.780 1.780 . 0 0 "[ ]" 2 10 1 3 C N3 1 17 G H21 3.000 2.900 3.100 3.094 3.094 3.094 . 0 0 "[ ]" 2 11 1 3 C O2 1 17 G H21 2.000 . 2.100 1.848 1.848 1.848 0.052 1 0 "[ ]" 2 12 1 3 C N3 1 17 G H1 1.900 . 2.000 1.852 1.852 1.852 . 0 0 "[ ]" 2 13 1 4 G O6 1 16 C H41 1.700 . 1.800 1.658 1.658 1.658 . 0 0 "[ ]" 2 14 1 4 G H21 1 16 C N3 3.000 2.900 3.100 3.112 3.112 3.112 0.012 1 0 "[ ]" 2 15 1 4 G H21 1 16 C O2 2.000 . 2.100 1.855 1.855 1.855 0.045 1 0 "[ ]" 2 16 1 4 G H1 1 16 C N3 1.900 . 2.000 1.851 1.851 1.851 . 0 0 "[ ]" 2 17 1 5 C H41 1 15 G O6 1.700 . 1.800 1.649 1.649 1.649 . 0 0 "[ ]" 2 18 1 5 C N3 1 15 G H21 3.000 2.900 3.100 3.104 3.104 3.104 0.004 1 0 "[ ]" 2 19 1 5 C O2 1 15 G H21 2.000 . 2.100 1.917 1.917 1.917 . 0 0 "[ ]" 2 20 1 5 C N3 1 15 G H1 1.900 . 2.000 1.796 1.796 1.796 0.004 1 0 "[ ]" 2 21 1 12 C H41 1 28 G O6 1.700 . 1.800 1.812 1.812 1.812 0.012 1 0 "[ ]" 2 22 1 12 C N3 1 28 G H21 3.000 2.900 3.100 3.134 3.134 3.134 0.034 1 0 "[ ]" 2 23 1 12 C O2 1 28 G H21 2.000 . 2.100 1.861 1.861 1.861 0.039 1 0 "[ ]" 2 24 1 12 C N3 1 28 G H1 1.900 . 2.000 1.790 1.790 1.790 0.010 1 0 "[ ]" 2 25 1 11 G O6 1 29 C H41 1.700 . 1.800 1.630 1.630 1.630 . 0 0 "[ ]" 2 26 1 11 G H21 1 29 C N3 3.000 2.900 3.100 3.142 3.142 3.142 0.042 1 0 "[ ]" 2 27 1 11 G H21 1 29 C O2 2.000 . 2.100 1.866 1.866 1.866 0.034 1 0 "[ ]" 2 28 1 11 G H1 1 29 C N3 1.900 . 2.000 1.812 1.812 1.812 . 0 0 "[ ]" 2 29 1 10 G O6 1 30 C H41 1.700 . 1.800 1.797 1.797 1.797 . 0 0 "[ ]" 2 30 1 10 G H21 1 30 C N3 3.000 2.900 3.100 3.106 3.106 3.106 0.006 1 0 "[ ]" 2 31 1 10 G H21 1 30 C O2 2.000 . 2.100 1.859 1.859 1.859 0.041 1 0 "[ ]" 2 32 1 10 G H1 1 30 C N3 1.900 . 2.000 1.878 1.878 1.878 . 0 0 "[ ]" 2 33 1 9 G O6 1 31 C H41 1.700 . 1.800 1.778 1.778 1.778 . 0 0 "[ ]" 2 34 1 9 G H21 1 31 C N3 3.000 2.900 3.100 3.095 3.095 3.095 . 0 0 "[ ]" 2 35 1 9 G H21 1 31 C O2 2.000 . 2.100 1.904 1.904 1.904 . 0 0 "[ ]" 2 36 1 9 G H1 1 31 C N3 1.900 . 2.000 1.768 1.768 1.768 0.032 1 0 "[ ]" 2 stop_ save_
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