NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469853 | 1ajl | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ajl 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 188 _Distance_constraint_stats_list.Viol_count 36 _Distance_constraint_stats_list.Viol_total 3.137 _Distance_constraint_stats_list.Viol_max 0.488 _Distance_constraint_stats_list.Viol_rms 0.0515 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0167 _Distance_constraint_stats_list.Viol_average_violations_only 0.0871 _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 0.102 0.079 1 0 "[ ]" 1 2 G 0.027 0.013 1 0 "[ ]" 1 3 U 0.020 0.016 1 0 "[ ]" 1 4 A 0.361 0.155 1 0 "[ ]" 1 5 A 0.384 0.104 1 0 "[ ]" 1 6 U 0.174 0.104 1 0 "[ ]" 1 7 A 0.000 0.000 . 0 "[ ]" 1 8 A 0.405 0.162 1 0 "[ ]" 1 9 G 0.299 0.198 1 0 "[ ]" 1 10 C 0.045 0.045 1 0 "[ ]" 1 11 U 0.286 0.112 1 0 "[ ]" 1 12 C 0.055 0.035 1 0 "[ ]" 2 1 G 0.095 0.091 1 0 "[ ]" 2 2 A 0.782 0.488 1 0 "[ ]" 2 3 G 0.327 0.199 1 0 "[ ]" 2 4 U 0.086 0.046 1 0 "[ ]" 2 5 A 0.410 0.156 1 0 "[ ]" 2 6 C 0.299 0.132 1 0 "[ ]" 2 7 C 0.030 0.030 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 2 G O6 3.000 3.000 6.500 3.644 3.644 3.644 . 0 0 "[ ]" 1 2 1 1 G H22 1 2 G H22 3.000 3.000 6.500 6.513 6.513 6.513 0.013 1 0 "[ ]" 1 3 1 1 G H1 2 6 C H41 3.000 3.000 6.500 4.149 4.149 4.149 . 0 0 "[ ]" 1 4 1 2 G H1 2 7 C H41 3.000 3.000 6.500 5.132 5.132 5.132 . 0 0 "[ ]" 1 5 1 11 U H3 2 3 G H22 3.000 3.000 6.500 3.334 3.334 3.334 . 0 0 "[ ]" 1 6 1 10 C H41 2 2 A H61 3.000 3.000 6.500 4.133 4.133 4.133 . 0 0 "[ ]" 1 7 1 12 C H41 2 2 A H61 3.000 3.000 6.500 3.147 3.147 3.147 . 0 0 "[ ]" 1 8 2 6 C H42 2 7 C H42 3.000 3.000 6.500 3.240 3.240 3.240 . 0 0 "[ ]" 1 9 2 1 G H21 2 2 A H2 3.000 3.000 6.500 3.884 3.884 3.884 . 0 0 "[ ]" 1 10 2 1 G H1 2 2 A H2 3.000 3.000 6.500 4.735 4.735 4.735 . 0 0 "[ ]" 1 11 2 1 G H1 2 2 A H61 3.000 3.000 6.500 2.996 2.996 2.996 0.004 1 0 "[ ]" 1 12 2 2 A H61 2 3 G H1 3.000 3.000 6.500 3.043 3.043 3.043 . 0 0 "[ ]" 1 13 1 10 C H41 1 11 U H3 3.000 3.000 6.500 5.516 5.516 5.516 . 0 0 "[ ]" 1 14 2 6 C H41 2 6 C H5 1.800 . 5.000 3.701 3.701 3.701 . 0 0 "[ ]" 1 15 2 6 C H42 2 6 C H5 1.800 . 5.000 2.458 2.458 2.458 . 0 0 "[ ]" 1 16 1 2 G H1 2 6 C H41 1.800 . 5.000 2.683 2.683 2.683 . 0 0 "[ ]" 1 17 1 2 G H1 2 6 C H42 1.800 . 5.000 4.030 4.030 4.030 . 0 0 "[ ]" 1 18 1 10 C H41 1 10 C H5 1.800 . 5.000 3.703 3.703 3.703 . 0 0 "[ ]" 1 19 1 10 C H42 1 10 C H5 1.800 . 5.000 2.462 2.462 2.462 . 0 0 "[ ]" 1 20 1 10 C H41 2 3 G H1 1.800 . 5.000 2.666 2.666 2.666 . 0 0 "[ ]" 1 21 1 10 C H42 2 3 G H1 1.800 . 5.000 3.878 3.878 3.878 . 0 0 "[ ]" 1 22 1 12 C H41 1 12 C H5 1.800 . 5.000 3.705 3.705 3.705 . 0 0 "[ ]" 1 23 1 12 C H42 1 12 C H5 1.800 . 5.000 2.460 2.460 2.460 . 0 0 "[ ]" 1 24 2 7 C H41 2 7 C H5 1.800 . 5.000 3.714 3.714 3.714 . 0 0 "[ ]" 1 25 2 7 C H42 2 7 C H5 1.800 . 5.000 2.475 2.475 2.475 . 0 0 "[ ]" 1 26 1 1 G H1 2 7 C H41 1.800 . 5.000 2.709 2.709 2.709 . 0 0 "[ ]" 1 27 1 1 G H1 2 7 C H42 1.800 . 5.000 4.131 4.131 4.131 . 0 0 "[ ]" 1 28 1 11 U H3 1 12 C H41 1.800 . 5.000 4.213 4.213 4.213 . 0 0 "[ ]" 1 29 1 11 U H3 1 12 C H42 1.800 . 5.000 5.021 5.021 5.021 0.021 1 0 "[ ]" 1 30 1 1 G H1 1 1 G H21 1.800 . 5.000 2.211 2.211 2.211 . 0 0 "[ ]" 1 31 1 1 G H1 1 1 G H22 1.800 . 5.000 3.467 3.467 3.467 . 0 0 "[ ]" 1 32 2 1 G H1 2 1 G H21 1.800 . 5.000 2.210 2.210 2.210 . 0 0 "[ ]" 1 33 2 1 G H1 2 1 G H22 1.800 . 5.000 3.468 3.468 3.468 . 0 0 "[ ]" 1 34 1 12 C H41 2 1 G H1 1.800 . 5.000 2.699 2.699 2.699 . 0 0 "[ ]" 1 35 1 12 C H42 2 1 G H1 1.800 . 5.000 4.136 4.136 4.136 . 0 0 "[ ]" 1 36 1 11 U H3 2 2 A H61 1.800 . 5.000 2.153 2.153 2.153 . 0 0 "[ ]" 1 37 1 11 U H3 2 2 A H62 1.800 . 5.000 3.692 3.692 3.692 . 0 0 "[ ]" 1 38 1 6 U H4' 1 7 A H8 2.000 . 4.000 2.368 2.368 2.368 . 0 0 "[ ]" 1 39 1 6 U H2' 1 6 U H6 1.800 . 3.000 2.576 2.576 2.576 . 0 0 "[ ]" 1 40 1 2 G H2' 1 3 U H6 1.800 . 3.000 2.349 2.349 2.349 . 0 0 "[ ]" 1 41 1 8 A H2' 1 9 G H8 1.800 . 3.000 2.362 2.362 2.362 . 0 0 "[ ]" 1 42 1 8 A H2' 1 8 A H8 1.800 . 3.000 3.141 3.141 3.141 0.141 1 0 "[ ]" 1 43 1 10 C H2' 1 11 U H6 1.800 . 3.000 2.314 2.314 2.314 . 0 0 "[ ]" 1 44 1 11 U H2' 1 11 U H6 1.800 . 3.000 3.112 3.112 3.112 0.112 1 0 "[ ]" 1 45 1 3 U H2' 1 4 A H8 1.800 . 3.000 3.016 3.016 3.016 0.016 1 0 "[ ]" 1 46 1 4 A H2' 1 4 A H8 2.000 . 4.000 4.155 4.155 4.155 0.155 1 0 "[ ]" 1 47 1 9 G H2' 1 10 C H6 1.800 . 3.000 2.258 2.258 2.258 . 0 0 "[ ]" 1 48 1 11 U H2' 1 12 C H6 1.800 . 3.000 2.077 2.077 2.077 . 0 0 "[ ]" 1 49 2 6 C H2' 2 7 C H6 1.800 . 3.000 2.331 2.331 2.331 . 0 0 "[ ]" 1 50 2 3 G H2' 2 4 U H6 2.000 . 4.000 1.976 1.976 1.976 . 0 0 "[ ]" 1 51 1 7 A H2' 1 7 A H8 2.000 . 4.000 2.649 2.649 2.649 . 0 0 "[ ]" 1 52 1 7 A H2' 1 8 A H8 1.800 . 3.000 2.969 2.969 2.969 . 0 0 "[ ]" 1 53 1 1 G H2' 1 2 G H8 1.800 . 3.000 2.269 2.269 2.269 . 0 0 "[ ]" 1 54 1 1 G H2' 1 1 G H8 1.800 . 3.000 3.079 3.079 3.079 0.079 1 0 "[ ]" 1 55 2 3 G H3' 2 3 G H8 1.800 . 3.000 2.665 2.665 2.665 . 0 0 "[ ]" 1 56 2 2 A H2' 2 3 G H8 2.000 . 4.000 1.943 1.943 1.943 0.057 1 0 "[ ]" 1 57 2 5 A H2' 2 5 A H8 2.000 . 4.000 4.096 4.096 4.096 0.096 1 0 "[ ]" 1 58 2 5 A H3' 2 5 A H8 1.800 . 3.000 3.156 3.156 3.156 0.156 1 0 "[ ]" 1 59 1 4 A H2' 1 5 A H8 1.800 . 3.000 2.945 2.945 2.945 . 0 0 "[ ]" 1 60 1 5 A H2' 1 5 A H8 1.800 . 3.000 3.084 3.084 3.084 0.084 1 0 "[ ]" 1 61 1 5 A H2' 1 6 U H6 2.000 . 4.000 2.230 2.230 2.230 . 0 0 "[ ]" 1 62 1 9 G H2' 1 9 G H8 2.000 . 4.000 4.198 4.198 4.198 0.198 1 0 "[ ]" 1 63 2 5 A H2' 2 6 C H6 2.000 . 4.000 2.203 2.203 2.203 . 0 0 "[ ]" 1 64 2 4 U H2' 2 5 A H8 2.000 . 4.000 2.935 2.935 2.935 . 0 0 "[ ]" 1 65 1 8 A H3' 1 8 A H8 2.000 . 4.000 4.162 4.162 4.162 0.162 1 0 "[ ]" 1 66 1 2 G H2' 1 2 G H8 2.000 . 4.000 3.303 3.303 3.303 . 0 0 "[ ]" 1 67 1 8 A H4' 1 8 A H8 3.000 2.500 5.000 4.658 4.658 4.658 . 0 0 "[ ]" 1 68 1 3 U H2' 1 3 U H6 2.000 . 4.000 3.662 3.662 3.662 . 0 0 "[ ]" 1 69 2 1 G H2' 2 2 A H8 1.800 . 3.000 2.060 2.060 2.060 . 0 0 "[ ]" 1 70 2 2 A H2' 2 2 A H8 1.800 . 3.000 3.488 3.488 3.488 0.488 1 0 "[ ]" 1 71 2 1 G H2' 2 1 G H8 2.000 . 4.000 4.091 4.091 4.091 0.091 1 0 "[ ]" 1 72 1 7 A H3' 1 8 A H8 3.000 2.500 5.000 4.777 4.777 4.777 . 0 0 "[ ]" 1 73 2 6 C H3' 2 6 C H6 1.800 . 3.000 2.265 2.265 2.265 . 0 0 "[ ]" 1 74 2 6 C H2' 2 6 C H6 1.800 . 3.000 3.132 3.132 3.132 0.132 1 0 "[ ]" 1 75 1 6 U H4' 1 6 U H6 3.000 2.500 5.000 4.282 4.282 4.282 . 0 0 "[ ]" 1 76 2 3 G H2' 2 3 G H8 2.000 . 4.000 3.627 3.627 3.627 . 0 0 "[ ]" 1 77 1 5 A H3' 1 5 A H8 2.000 . 4.000 4.084 4.084 4.084 0.084 1 0 "[ ]" 1 78 1 4 A H3' 1 5 A H8 3.000 2.500 5.000 2.478 2.478 2.478 0.022 1 0 "[ ]" 1 79 2 3 G H3' 2 4 U H6 1.800 . 3.000 3.025 3.025 3.025 0.025 1 0 "[ ]" 1 80 1 10 C H3' 1 11 U H6 2.000 . 4.000 3.756 3.756 3.756 . 0 0 "[ ]" 1 81 1 11 U H3' 1 11 U H6 3.000 2.500 5.000 2.392 2.392 2.392 0.108 1 0 "[ ]" 1 82 1 12 C H3' 1 12 C H6 2.000 . 4.000 2.129 2.129 2.129 . 0 0 "[ ]" 1 83 1 2 G H3' 1 3 U H6 1.800 . 3.000 2.717 2.717 2.717 . 0 0 "[ ]" 1 84 1 10 C H3' 1 10 C H6 2.000 . 4.000 2.380 2.380 2.380 . 0 0 "[ ]" 1 85 2 7 C H2' 2 7 C H6 2.000 . 4.000 3.682 3.682 3.682 . 0 0 "[ ]" 1 86 2 6 C H3' 2 7 C H6 2.000 . 4.000 2.590 2.590 2.590 . 0 0 "[ ]" 1 87 2 7 C H3' 2 7 C H6 2.000 . 4.000 2.495 2.495 2.495 . 0 0 "[ ]" 1 88 1 12 C H2' 1 12 C H6 3.000 2.500 5.000 3.485 3.485 3.485 . 0 0 "[ ]" 1 89 1 4 A H2 2 5 A H1' 2.000 . 4.000 3.026 3.026 3.026 . 0 0 "[ ]" 1 90 1 4 A H2 1 5 A H1' 2.000 . 4.000 3.778 3.778 3.778 . 0 0 "[ ]" 1 91 1 6 U H1' 1 6 U H6 2.000 . 4.000 3.713 3.713 3.713 . 0 0 "[ ]" 1 92 1 4 A H1' 2 5 A H2 1.800 . 3.000 3.007 3.007 3.007 0.007 1 0 "[ ]" 1 93 2 5 A H2 2 6 C H1' 1.800 . 3.000 3.095 3.095 3.095 0.095 1 0 "[ ]" 1 94 1 1 G H1' 1 1 G H8 3.000 2.500 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 1 95 2 2 A H2 2 3 G H1' 1.800 . 3.000 3.199 3.199 3.199 0.199 1 0 "[ ]" 1 96 1 12 C H1' 2 2 A H2 2.000 . 4.000 4.035 4.035 4.035 0.035 1 0 "[ ]" 1 97 2 4 U H1' 2 4 U H6 2.000 . 4.000 3.510 3.510 3.510 . 0 0 "[ ]" 1 98 2 2 A H1' 2 2 A H8 2.000 . 4.000 3.792 3.792 3.792 . 0 0 "[ ]" 1 99 2 5 A H1' 2 5 A H8 2.000 . 4.000 3.687 3.687 3.687 . 0 0 "[ ]" 1 100 1 8 A H1' 1 8 A H8 2.000 . 4.000 3.804 3.804 3.804 . 0 0 "[ ]" 1 101 1 8 A H1' 1 9 G H8 2.000 . 4.000 3.002 3.002 3.002 . 0 0 "[ ]" 1 102 1 9 G H1' 1 9 G H8 2.000 . 4.000 3.601 3.601 3.601 . 0 0 "[ ]" 1 103 1 4 A H1' 1 4 A H8 2.000 . 4.000 3.617 3.617 3.617 . 0 0 "[ ]" 1 104 1 11 U H1' 1 11 U H6 2.000 . 4.000 3.714 3.714 3.714 . 0 0 "[ ]" 1 105 1 12 C H1' 1 12 C H6 2.000 . 4.000 3.688 3.688 3.688 . 0 0 "[ ]" 1 106 2 7 C H1' 2 7 C H6 2.000 . 4.000 3.641 3.641 3.641 . 0 0 "[ ]" 1 107 1 7 A H1' 1 7 A H8 2.000 . 4.000 3.915 3.915 3.915 . 0 0 "[ ]" 1 108 1 2 G H1' 1 2 G H8 3.000 2.500 5.000 3.901 3.901 3.901 . 0 0 "[ ]" 1 109 2 3 G H1' 2 3 G H8 3.000 2.500 5.000 3.873 3.873 3.873 . 0 0 "[ ]" 1 110 1 3 U H1' 1 3 U H6 3.000 2.500 5.000 3.651 3.651 3.651 . 0 0 "[ ]" 1 111 2 2 A H1' 2 3 G H8 3.000 2.500 5.000 4.481 4.481 4.481 . 0 0 "[ ]" 1 112 2 3 G H1' 2 4 U H6 3.000 2.500 5.000 4.406 4.406 4.406 . 0 0 "[ ]" 1 113 2 5 A H1' 2 6 C H6 3.000 2.500 5.000 4.909 4.909 4.909 . 0 0 "[ ]" 1 114 2 6 C H1' 2 6 C H6 3.000 2.500 5.000 3.699 3.699 3.699 . 0 0 "[ ]" 1 115 1 9 G H1' 1 10 C H6 3.000 2.500 5.000 4.971 4.971 4.971 . 0 0 "[ ]" 1 116 1 10 C H1' 1 11 U H6 3.000 2.500 5.000 4.906 4.906 4.906 . 0 0 "[ ]" 1 117 1 11 U H1' 1 12 C H6 3.000 2.500 5.000 4.693 4.693 4.693 . 0 0 "[ ]" 1 118 1 1 G H1' 1 2 G H8 3.000 2.500 5.000 4.823 4.823 4.823 . 0 0 "[ ]" 1 119 1 2 G H1' 1 3 U H6 3.000 2.500 5.000 5.004 5.004 5.004 0.004 1 0 "[ ]" 1 120 1 3 U H1' 1 4 A H8 3.000 2.500 5.000 4.980 4.980 4.980 . 0 0 "[ ]" 1 121 1 4 A H1' 1 5 A H8 3.000 2.500 5.000 5.090 5.090 5.090 0.090 1 0 "[ ]" 1 122 1 5 A H1' 1 5 A H8 3.000 2.500 5.000 3.831 3.831 3.831 . 0 0 "[ ]" 1 123 1 5 A H1' 1 6 U H6 3.000 2.500 5.000 5.104 5.104 5.104 0.104 1 0 "[ ]" 1 124 1 7 A H1' 1 8 A H8 2.000 . 4.500 4.072 4.072 4.072 . 0 0 "[ ]" 1 125 1 8 A H2 1 9 G H1' 2.000 . 4.000 4.102 4.102 4.102 0.102 1 0 "[ ]" 1 126 2 4 U H1' 2 5 A H8 3.000 2.500 6.000 5.774 5.774 5.774 . 0 0 "[ ]" 1 127 1 10 C H1' 1 10 C H6 3.000 2.500 5.000 3.693 3.693 3.693 . 0 0 "[ ]" 1 128 2 6 C H1' 2 7 C H6 3.000 2.500 5.000 5.030 5.030 5.030 0.030 1 0 "[ ]" 1 129 2 5 A H1' 2 5 A H2 3.000 2.500 6.000 4.836 4.836 4.836 . 0 0 "[ ]" 1 130 1 7 A H2 1 8 A H1' 2.000 . 4.000 2.676 2.676 2.676 . 0 0 "[ ]" 1 131 1 11 U H3 2 1 G H1 4.000 3.000 5.000 3.636 3.636 3.636 . 0 0 "[ ]" 1 132 1 11 U H3 2 3 G H1 4.000 3.000 5.000 3.389 3.389 3.389 . 0 0 "[ ]" 1 133 1 9 G H1 2 3 G H1 4.000 3.000 5.000 4.524 4.524 4.524 . 0 0 "[ ]" 1 134 2 3 G H1 2 4 U H3 3.000 . 4.500 4.172 4.172 4.172 . 0 0 "[ ]" 1 135 1 1 G H1 1 2 G H1 3.000 . 4.500 4.510 4.510 4.510 0.010 1 0 "[ ]" 1 136 1 2 G H8 1 3 U H6 3.000 2.500 6.000 3.689 3.689 3.689 . 0 0 "[ ]" 1 137 1 3 U H6 1 4 A H8 3.000 2.500 6.000 5.663 5.663 5.663 . 0 0 "[ ]" 1 138 1 4 A H8 1 5 A H8 3.000 2.500 6.000 3.988 3.988 3.988 . 0 0 "[ ]" 1 139 1 5 A H8 1 6 U H6 3.000 2.500 6.000 4.160 4.160 4.160 . 0 0 "[ ]" 1 140 2 1 G H8 2 2 A H8 3.000 2.500 6.000 5.869 5.869 5.869 . 0 0 "[ ]" 1 141 2 2 A H8 2 3 G H8 3.000 2.500 6.000 4.131 4.131 4.131 . 0 0 "[ ]" 1 142 2 3 G H8 2 4 U H6 3.000 2.500 6.000 3.713 3.713 3.713 . 0 0 "[ ]" 1 143 2 5 A H8 2 6 C H6 3.000 2.500 6.000 5.421 5.421 5.421 . 0 0 "[ ]" 1 144 1 8 A H8 1 9 G H8 3.000 2.500 6.000 4.621 4.621 4.621 . 0 0 "[ ]" 1 145 1 11 U H6 1 12 C H5 3.000 2.500 6.000 3.882 3.882 3.882 . 0 0 "[ ]" 1 146 2 3 G H8 2 4 U H5 3.000 2.500 6.000 3.331 3.331 3.331 . 0 0 "[ ]" 1 147 1 5 A H8 1 6 U H5 3.000 2.500 6.000 3.346 3.346 3.346 . 0 0 "[ ]" 1 148 2 5 A H8 2 6 C H5 3.000 2.500 6.000 4.018 4.018 4.018 . 0 0 "[ ]" 1 149 1 2 G H8 1 3 U H5 3.000 2.500 6.000 3.345 3.345 3.345 . 0 0 "[ ]" 1 150 2 5 A H2' 2 6 C H5 2.000 . 4.000 3.184 3.184 3.184 . 0 0 "[ ]" 1 151 1 2 G H3' 1 3 U H5 3.000 2.500 5.000 3.129 3.129 3.129 . 0 0 "[ ]" 1 152 1 2 G H2' 1 3 U H5 3.000 2.500 6.000 4.210 4.210 4.210 . 0 0 "[ ]" 1 153 1 6 U H2' 1 6 U H5 3.000 2.500 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 1 154 1 12 C H3' 1 12 C H5 3.000 2.500 5.000 4.189 4.189 4.189 . 0 0 "[ ]" 1 155 1 11 U H3' 1 12 C H5 3.000 2.500 5.000 3.874 3.874 3.874 . 0 0 "[ ]" 1 156 1 11 U H2' 1 12 C H5 2.000 . 4.000 3.362 3.362 3.362 . 0 0 "[ ]" 1 157 1 9 G H2' 1 10 C H5 2.000 . 4.000 2.998 2.998 2.998 . 0 0 "[ ]" 1 158 2 3 G H2' 2 4 U H5 2.000 . 4.000 4.046 4.046 4.046 0.046 1 0 "[ ]" 1 159 2 6 C H2' 2 7 C H5 3.000 2.500 5.000 3.834 3.834 3.834 . 0 0 "[ ]" 1 160 2 3 G H3' 2 4 U H5 3.000 2.500 5.000 3.838 3.838 3.838 . 0 0 "[ ]" 1 161 2 5 A H3' 2 6 C H5 3.000 2.500 6.000 2.459 2.459 2.459 0.041 1 0 "[ ]" 1 162 1 9 G H3' 1 10 C H5 2.000 . 4.000 3.035 3.035 3.035 . 0 0 "[ ]" 1 163 1 10 C H2' 1 11 U H5 3.000 2.500 5.000 2.455 2.455 2.455 0.045 1 0 "[ ]" 1 164 1 10 C H3' 1 11 U H5 3.000 2.500 5.000 3.185 3.185 3.185 . 0 0 "[ ]" 1 165 2 6 C H3' 2 7 C H5 3.000 2.500 5.000 3.071 3.071 3.071 . 0 0 "[ ]" 1 166 2 5 A H1' 2 6 C H5 3.000 2.500 6.000 5.284 5.284 5.284 . 0 0 "[ ]" 1 167 1 4 A H2 1 6 U H5 6.000 5.000 66.000 8.478 8.478 8.478 . 0 0 "[ ]" 1 168 1 6 U H1' 1 8 A H8 6.000 5.000 66.000 6.516 6.516 6.516 . 0 0 "[ ]" 1 169 1 4 A H8 1 6 U H5 6.000 5.000 66.000 6.595 6.595 6.595 . 0 0 "[ ]" 1 170 1 4 A H2' 1 6 U H5 6.000 5.000 66.000 4.930 4.930 4.930 0.070 1 0 "[ ]" 1 171 1 6 U H5' 1 7 A H2 6.000 5.000 66.000 7.616 7.616 7.616 . 0 0 "[ ]" 1 172 1 6 U H5'' 1 7 A H2 6.000 5.000 66.000 9.101 9.101 9.101 . 0 0 "[ ]" 1 173 1 2 G H8 1 3 U H3' 6.000 5.000 66.000 5.992 5.992 5.992 . 0 0 "[ ]" 1 174 2 4 U H3' 2 5 A H3' 6.000 5.000 66.000 4.985 4.985 4.985 0.015 1 0 "[ ]" 1 175 1 4 A H2 1 5 A H2 6.000 5.000 66.000 5.701 5.701 5.701 . 0 0 "[ ]" 1 176 1 5 A H2 2 3 G H3' 6.000 5.000 66.000 8.998 8.998 8.998 . 0 0 "[ ]" 1 177 1 5 A H2 2 4 U H6 6.000 5.000 66.000 6.713 6.713 6.713 . 0 0 "[ ]" 1 178 1 5 A H2 2 4 U H5 6.000 5.000 66.000 5.197 5.197 5.197 . 0 0 "[ ]" 1 179 1 4 A H2 1 5 A H8 6.000 5.000 66.000 5.779 5.779 5.779 . 0 0 "[ ]" 1 180 1 4 A H2 1 5 A H2' 6.000 5.000 66.000 6.564 6.564 6.564 . 0 0 "[ ]" 1 181 1 5 A H1' 1 6 U H5 6.000 5.000 66.000 5.753 5.753 5.753 . 0 0 "[ ]" 1 182 1 6 U H1' 1 7 A H8 6.000 5.000 66.000 5.355 5.355 5.355 . 0 0 "[ ]" 1 183 1 5 A H2 1 6 U H5 6.000 5.000 66.000 8.952 8.952 8.952 . 0 0 "[ ]" 1 184 1 6 U H5 2 4 U H5 6.000 5.000 66.000 12.608 12.608 12.608 . 0 0 "[ ]" 1 185 1 7 A H2 1 8 A H8 6.000 5.000 66.000 5.463 5.463 5.463 . 0 0 "[ ]" 1 186 1 7 A H2 1 8 A H2' 6.000 5.000 66.000 5.606 5.606 5.606 . 0 0 "[ ]" 1 187 1 7 A H2 1 9 G H8 6.000 5.000 66.000 5.046 5.046 5.046 . 0 0 "[ ]" 1 188 1 8 A H1' 1 9 G H1' 6.000 5.000 66.000 6.015 6.015 6.015 . 0 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 25 _Distance_constraint_stats_list.Viol_count 16 _Distance_constraint_stats_list.Viol_total 0.388 _Distance_constraint_stats_list.Viol_max 0.052 _Distance_constraint_stats_list.Viol_rms 0.0185 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0155 _Distance_constraint_stats_list.Viol_average_violations_only 0.0242 _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 0.073 0.050 1 0 "[ ]" 1 2 G 0.053 0.026 1 0 "[ ]" 1 9 G 0.101 0.052 1 0 "[ ]" 1 10 C 0.047 0.022 1 0 "[ ]" 1 11 U 0.106 0.048 1 0 "[ ]" 1 12 C 0.008 0.005 1 0 "[ ]" 2 1 G 0.008 0.005 1 0 "[ ]" 2 2 A 0.106 0.048 1 0 "[ ]" 2 3 G 0.047 0.022 1 0 "[ ]" 2 4 U 0.101 0.052 1 0 "[ ]" 2 6 C 0.053 0.026 1 0 "[ ]" 2 7 C 0.073 0.050 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 H1 2 7 C N3 1.900 . 2.000 1.785 1.785 1.785 0.015 1 0 "[ ]" 2 2 1 1 G H21 2 7 C O2 2.000 . 2.100 2.028 2.028 2.028 . 0 0 "[ ]" 2 3 1 1 G O6 2 7 C H41 1.700 . 1.800 1.850 1.850 1.850 0.050 1 0 "[ ]" 2 4 1 1 G H21 2 7 C N3 3.000 2.900 3.100 3.108 3.108 3.108 0.008 1 0 "[ ]" 2 5 1 2 G H1 2 6 C N3 1.900 . 2.000 1.775 1.775 1.775 0.025 1 0 "[ ]" 2 6 1 2 G H21 2 6 C O2 2.000 . 2.100 2.126 2.126 2.126 0.026 1 0 "[ ]" 2 7 1 2 G O6 2 6 C H41 1.700 . 1.800 1.648 1.648 1.648 . 0 0 "[ ]" 2 8 1 2 G H21 2 6 C N3 3.000 2.900 3.100 3.102 3.102 3.102 0.002 1 0 "[ ]" 2 9 1 10 C N3 2 3 G H1 1.900 . 2.000 1.778 1.778 1.778 0.022 1 0 "[ ]" 2 10 1 10 C O2 2 3 G H21 2.000 . 2.100 1.902 1.902 1.902 . 0 0 "[ ]" 2 11 1 10 C H41 2 3 G O6 1.700 . 1.800 1.811 1.811 1.811 0.011 1 0 "[ ]" 2 12 1 10 C N3 2 3 G H21 3.000 2.900 3.100 2.885 2.885 2.885 0.015 1 0 "[ ]" 2 13 1 12 C N3 2 1 G H1 1.900 . 2.000 1.801 1.801 1.801 . 0 0 "[ ]" 2 14 1 12 C O2 2 1 G H21 2.000 . 2.100 1.897 1.897 1.897 0.003 1 0 "[ ]" 2 15 1 12 C H41 2 1 G O6 1.700 . 1.800 1.612 1.612 1.612 . 0 0 "[ ]" 2 16 1 12 C N3 2 1 G H21 3.000 2.900 3.100 3.105 3.105 3.105 0.005 1 0 "[ ]" 2 17 1 11 U H3 2 2 A N1 1.900 . 2.000 1.867 1.867 1.867 . 0 0 "[ ]" 2 18 1 11 U O4 2 2 A H61 1.800 . 1.900 1.652 1.652 1.652 0.048 1 0 "[ ]" 2 19 1 11 U O2 2 2 A H2 3.200 3.100 3.300 3.081 3.081 3.081 0.019 1 0 "[ ]" 2 20 1 11 U H3 2 2 A H2 2.900 2.800 3.000 3.038 3.038 3.038 0.038 1 0 "[ ]" 2 21 1 9 G O6 2 4 U H3 1.900 . 2.000 2.049 2.049 2.049 0.049 1 0 "[ ]" 2 22 1 9 G H1 2 4 U O2 1.800 . 1.900 1.716 1.716 1.716 . 0 0 "[ ]" 2 23 1 9 G O6 2 4 U O2 3.700 3.600 3.800 3.548 3.548 3.548 0.052 1 0 "[ ]" 2 24 1 9 G N1 2 4 U N3 3.700 3.600 3.800 3.684 3.684 3.684 . 0 0 "[ ]" 2 25 1 9 G H1 2 4 U H3 2.600 2.500 2.700 2.572 2.572 2.572 . 0 0 "[ ]" 2 stop_ save_
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