NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
468112 | 170d | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_170d 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 48 _Distance_constraint_stats_list.Viol_count 19 _Distance_constraint_stats_list.Viol_total 5.040 _Distance_constraint_stats_list.Viol_max 1.027 _Distance_constraint_stats_list.Viol_rms 0.2367 _Distance_constraint_stats_list.Viol_average_all_restraints 0.1050 _Distance_constraint_stats_list.Viol_average_violations_only 0.2652 _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 DC 1.088 1.027 1 1 [+] 1 2 DG 1.657 1.027 1 1 [+] 1 3 DC 1.324 0.718 1 1 [+] 1 4 DG 0.826 0.718 1 1 [+] 1 5 DA 0.232 0.232 1 0 "[ ]" 1 6 DA 1.023 0.232 1 0 "[ ]" 1 7 DT 0.733 0.251 1 0 "[ ]" 1 8 DT 0.560 0.251 1 0 "[ ]" 1 9 CAR 0.037 0.037 1 0 "[ ]" 1 10 DG 0.284 0.176 1 0 "[ ]" 1 11 DC 1.256 1.009 1 1 [+] 1 12 DG 1.009 1.009 1 1 [+] 2 2 DG 0.000 0.000 . 0 "[ ]" 2 4 DG 0.000 0.000 . 0 "[ ]" 2 5 DA 0.000 0.000 . 0 "[ ]" 2 6 DA 0.619 0.192 1 0 "[ ]" 2 7 DT 0.336 0.182 1 0 "[ ]" 2 8 DT 0.253 0.182 1 0 "[ ]" 2 9 CAR 0.000 0.000 . 0 "[ ]" 2 10 DG 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 4 DG H1 1 5 DA H61 4.320 3.820 4.820 4.338 4.338 4.338 . 0 0 "[ ]" 1 2 2 4 DG H1 2 5 DA H61 4.320 3.820 4.820 4.344 4.344 4.344 . 0 0 "[ ]" 1 3 1 6 DA H61 1 7 DT H3 3.680 3.280 4.680 3.629 3.629 3.629 . 0 0 "[ ]" 1 4 1 6 DA H61 2 7 DT H3 3.680 3.280 4.680 3.126 3.126 3.126 0.154 1 0 "[ ]" 1 5 1 6 DA H62 1 7 DT H3 3.450 3.050 4.450 2.858 2.858 2.858 0.192 1 0 "[ ]" 1 6 1 6 DA H62 2 7 DT H3 3.450 3.050 4.450 3.627 3.627 3.627 . 0 0 "[ ]" 1 7 1 8 DT H3 2 4 DG H1 4.020 3.620 4.520 4.474 4.474 4.474 . 0 0 "[ ]" 1 8 1 4 DG H1 2 8 DT H3 4.020 3.620 4.520 4.591 4.591 4.591 0.071 1 0 "[ ]" 1 9 1 10 DG H1 2 4 DG H1 3.720 3.320 4.220 4.156 4.156 4.156 . 0 0 "[ ]" 1 10 1 4 DG H1 2 10 DG H1 3.720 3.320 4.220 4.042 4.042 4.042 . 0 0 "[ ]" 1 11 1 2 DG H1 2 10 DG H1 3.470 3.070 3.970 3.669 3.669 3.669 . 0 0 "[ ]" 1 12 1 10 DG H1 2 2 DG H1 3.470 3.070 3.970 3.664 3.664 3.664 . 0 0 "[ ]" 1 13 1 6 DA H2 1 7 DT H3 2.720 2.420 3.720 2.329 2.329 2.329 0.091 1 0 "[ ]" 1 14 1 6 DA H2 2 7 DT H3 2.720 2.420 3.720 2.238 2.238 2.238 0.182 1 0 "[ ]" 1 15 1 5 DA H2 2 8 DT H3 2.790 2.490 3.190 2.633 2.633 2.633 . 0 0 "[ ]" 1 16 1 8 DT H3 2 5 DA H2 2.790 2.490 3.190 2.596 2.596 2.596 . 0 0 "[ ]" 1 17 1 4 DG H1 1 5 DA H2 3.790 3.390 4.190 3.864 3.864 3.864 . 0 0 "[ ]" 1 18 2 4 DG H1 2 5 DA H2 3.790 3.390 4.190 3.869 3.869 3.869 . 0 0 "[ ]" 1 19 1 5 DA H2 1 6 DA H2 3.800 3.400 4.200 3.406 3.406 3.406 . 0 0 "[ ]" 1 20 1 5 DA H2 1 6 DA H1' 3.560 3.160 3.960 3.684 3.684 3.684 . 0 0 "[ ]" 1 21 1 6 DA H1' 1 6 DA H2 3.610 3.210 4.010 3.928 3.928 3.928 . 0 0 "[ ]" 1 22 1 5 DA H2 2 9 CAR H1' 3.530 3.130 3.930 3.744 3.744 3.744 . 0 0 "[ ]" 1 23 1 8 DT H6 1 9 CAR H5 3.630 3.230 4.030 3.615 3.615 3.615 . 0 0 "[ ]" 1 24 1 6 DA H8 1 7 DT H6 4.570 4.070 5.070 4.404 4.404 4.404 . 0 0 "[ ]" 1 25 1 10 DG H8 1 11 DC H5 4.200 3.700 4.700 3.686 3.686 3.686 0.014 1 0 "[ ]" 1 26 1 2 DG H8 1 3 DC H5 4.120 3.620 4.620 3.848 3.848 3.848 . 0 0 "[ ]" 1 27 1 1 DC H1' 1 2 DG H8 3.670 3.270 4.070 5.097 5.097 5.097 1.027 1 1 [+] 1 28 1 2 DG H1' 1 3 DC H6 2.850 2.550 3.250 3.321 3.321 3.321 0.071 1 0 "[ ]" 1 29 1 3 DC H1' 1 4 DG H8 3.060 2.660 3.560 3.597 3.597 3.597 0.037 1 0 "[ ]" 1 30 1 4 DG H1' 1 5 DA H8 3.230 2.830 3.630 3.437 3.437 3.437 . 0 0 "[ ]" 1 31 1 5 DA H1' 1 6 DA H8 3.180 2.780 3.580 3.812 3.812 3.812 0.232 1 0 "[ ]" 1 32 1 6 DA H1' 1 7 DT H6 3.110 2.710 3.510 3.452 3.452 3.452 . 0 0 "[ ]" 1 33 1 7 DT H1' 1 8 DT H6 3.330 2.930 3.730 3.757 3.757 3.757 0.027 1 0 "[ ]" 1 34 1 8 DT H1' 1 9 CAR H6 3.150 2.750 3.550 3.024 3.024 3.024 . 0 0 "[ ]" 1 35 1 10 DG H1' 1 11 DC H6 3.040 2.740 3.440 3.616 3.616 3.616 0.176 1 0 "[ ]" 1 36 1 11 DC H1' 1 12 DG H8 3.670 3.270 4.070 5.079 5.079 5.079 1.009 1 1 [+] 1 37 1 1 DC H2' 1 2 DG H8 3.770 3.370 4.170 3.309 3.309 3.309 0.061 1 0 "[ ]" 1 38 1 2 DG H2' 1 3 DC H6 2.820 2.520 3.220 3.718 3.718 3.718 0.498 1 0 "[ ]" 1 39 1 3 DC Q2' 1 4 DG H8 . 3.510 3.710 2.792 2.792 2.792 0.718 1 1 [+] 1 40 1 7 DT H2' 1 8 DT H6 2.970 2.670 3.370 3.621 3.621 3.621 0.251 1 0 "[ ]" 1 41 1 8 DT Q2' 1 9 CAR H6 2.600 2.300 2.830 2.361 2.361 2.361 . 0 0 "[ ]" 1 42 1 10 DG H2' 1 11 DC H6 2.820 2.520 3.220 3.277 3.277 3.277 0.057 1 0 "[ ]" 1 43 1 1 DC H2'' 1 2 DG H8 2.950 2.650 3.350 2.917 2.917 2.917 . 0 0 "[ ]" 1 44 1 2 DG H2'' 1 3 DC H6 2.390 2.090 2.790 2.361 2.361 2.361 . 0 0 "[ ]" 1 45 1 4 DG H2'' 1 5 DA H8 2.980 2.680 3.380 2.938 2.938 2.938 . 0 0 "[ ]" 1 46 1 6 DA H2'' 1 7 DT H6 2.620 2.320 3.020 2.148 2.148 2.148 0.172 1 0 "[ ]" 1 47 1 7 DT H2'' 1 8 DT H6 2.690 2.390 3.090 2.429 2.429 2.429 . 0 0 "[ ]" 1 48 1 10 DG H2'' 1 11 DC H6 2.390 2.090 2.790 2.364 2.364 2.364 . 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 79 _Distance_constraint_stats_list.Viol_count 25 _Distance_constraint_stats_list.Viol_total 6.067 _Distance_constraint_stats_list.Viol_max 1.028 _Distance_constraint_stats_list.Viol_rms 0.2056 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0768 _Distance_constraint_stats_list.Viol_average_violations_only 0.2427 _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 DC 0.308 0.234 1 0 "[ ]" 1 2 DG 0.000 0.000 . 0 "[ ]" 1 3 DC 0.777 0.723 1 1 [+] 1 4 DG 0.000 0.000 . 0 "[ ]" 1 5 DA 0.000 0.000 . 0 "[ ]" 1 6 DA 0.000 0.000 . 0 "[ ]" 1 7 DT 0.056 0.056 1 0 "[ ]" 1 8 DT 0.109 0.079 1 0 "[ ]" 1 9 CAR 0.000 0.000 . 0 "[ ]" 1 10 DG 0.000 0.000 . 0 "[ ]" 1 11 DC 0.755 0.571 1 1 [+] 1 12 DG 0.000 0.000 . 0 "[ ]" 2 1 DC 1.089 1.028 1 1 [+] 2 2 DG 1.340 1.028 1 1 [+] 2 3 DC 1.021 0.720 1 1 [+] 2 4 DG 0.769 0.720 1 1 [+] 2 5 DA 0.228 0.228 1 0 "[ ]" 2 6 DA 0.397 0.228 1 0 "[ ]" 2 7 DT 0.444 0.249 1 0 "[ ]" 2 8 DT 0.276 0.249 1 0 "[ ]" 2 9 CAR 0.050 0.050 1 0 "[ ]" 2 10 DG 0.333 0.181 1 0 "[ ]" 2 11 DC 1.279 0.996 1 1 [+] 2 12 DG 0.996 0.996 1 1 [+] stop_ loop_ _Distance_constraint_stats.Restraint_ID _Distance_constraint_stats.Atom_1_entity_assembly_ID _Distance_constraint_stats.Atom_1_comp_index_ID _Distance_constraint_stats.Atom_1_comp_ID _Distance_constraint_stats.Atom_1_ID _Distance_constraint_stats.Atom_2_entity_assembly_ID _Distance_constraint_stats.Atom_2_comp_index_ID _Distance_constraint_stats.Atom_2_comp_ID _Distance_constraint_stats.Atom_2_ID _Distance_constraint_stats.Node_1_distance_val _Distance_constraint_stats.Node_1_distance_lower_bound_val _Distance_constraint_stats.Node_1_distance_upper_bound_val _Distance_constraint_stats.Distance_average _Distance_constraint_stats.Distance_minimum _Distance_constraint_stats.Distance_maximum _Distance_constraint_stats.Max_violation _Distance_constraint_stats.Max_violation_model_number _Distance_constraint_stats.Over_cutoff_violation_count _Distance_constraint_stats.Over_cutoff_viol_per_model _Distance_constraint_stats.Distance_constraint_stats_ID 1 1 1 DC H1' 1 1 DC H2'' 2.350 2.050 2.750 2.366 2.366 2.366 . 0 0 "[ ]" 2 2 1 3 DC H1' 1 3 DC Q2' 2.490 2.320 2.890 2.287 2.287 2.287 0.033 1 0 "[ ]" 2 3 1 4 DG H1' 1 4 DG H2'' 2.410 2.110 2.810 2.371 2.371 2.371 . 0 0 "[ ]" 2 4 1 5 DA H1' 1 5 DA H2'' 2.440 2.140 2.840 2.376 2.376 2.376 . 0 0 "[ ]" 2 5 1 6 DA H1' 1 6 DA H2'' 2.510 2.210 2.910 2.401 2.401 2.401 . 0 0 "[ ]" 2 6 1 8 DT H1' 1 8 DT Q2' 2.400 2.390 2.800 2.311 2.311 2.311 0.079 1 0 "[ ]" 2 7 1 10 DG H1' 1 10 DG H2'' 2.300 . 2.700 2.349 2.349 2.349 . 0 0 "[ ]" 2 8 1 11 DC H1' 1 11 DC Q2' 2.310 2.010 2.710 2.309 2.309 2.309 . 0 0 "[ ]" 2 9 1 12 DG H1' 1 12 DG H2'' 2.250 . 2.650 2.339 2.339 2.339 . 0 0 "[ ]" 2 10 1 7 DT H1' 1 7 DT H2' 2.720 2.420 3.120 3.038 3.038 3.038 . 0 0 "[ ]" 2 11 1 1 DC H1' 1 1 DC H6 3.030 2.630 3.430 3.664 3.664 3.664 0.234 1 0 "[ ]" 2 12 1 2 DG H1' 1 2 DG H8 3.610 3.210 4.010 3.990 3.990 3.990 . 0 0 "[ ]" 2 13 1 3 DC H1' 1 3 DC H6 3.270 2.870 3.670 3.691 3.691 3.691 0.021 1 0 "[ ]" 2 14 1 5 DA H1' 1 5 DA H8 3.650 3.250 4.050 4.004 4.004 4.004 . 0 0 "[ ]" 2 15 1 6 DA H1' 1 6 DA H8 3.560 3.160 3.960 3.899 3.899 3.899 . 0 0 "[ ]" 2 16 1 7 DT H1' 1 7 DT H6 3.480 3.080 3.880 3.741 3.741 3.741 . 0 0 "[ ]" 2 17 1 8 DT H1' 1 8 DT H6 3.380 2.980 3.780 3.758 3.758 3.758 . 0 0 "[ ]" 2 18 1 9 CAR H1' 1 9 CAR H6 3.510 3.110 3.910 3.656 3.656 3.656 . 0 0 "[ ]" 2 19 1 10 DG H1' 1 10 DG H8 3.640 3.240 4.040 3.913 3.913 3.913 . 0 0 "[ ]" 2 20 1 11 DC H1' 1 11 DC H6 3.160 2.760 3.560 3.744 3.744 3.744 0.184 1 0 "[ ]" 2 21 1 12 DG H1' 1 12 DG H8 4.150 3.650 4.650 3.981 3.981 3.981 . 0 0 "[ ]" 2 22 1 1 DC H2' 1 1 DC H6 2.460 2.160 2.860 2.890 2.890 2.890 0.030 1 0 "[ ]" 2 23 1 3 DC Q2' 1 3 DC H6 2.130 . 2.530 2.256 2.256 2.256 . 0 0 "[ ]" 2 24 1 7 DT H2' 1 7 DT H6 2.540 2.240 2.940 2.184 2.184 2.184 0.056 1 0 "[ ]" 2 25 1 8 DT Q2' 1 8 DT H6 2.520 2.220 2.920 2.190 2.190 2.190 0.030 1 0 "[ ]" 2 26 1 11 DC Q2' 1 11 DC H6 2.130 . 2.530 2.210 2.210 2.210 . 0 0 "[ ]" 2 27 1 2 DG Q2' 1 2 DG H8 2.820 2.420 3.320 2.536 2.536 2.536 . 0 0 "[ ]" 2 28 1 12 DG H2' 1 12 DG H8 2.470 2.170 2.870 2.540 2.540 2.540 . 0 0 "[ ]" 2 29 1 4 DG Q2' 1 4 DG H8 2.220 . 2.720 2.065 2.065 2.065 . 0 0 "[ ]" 2 30 1 3 DC Q2' 1 3 DC H5 3.170 2.770 3.570 4.293 4.293 4.293 0.723 1 1 [+] 2 31 1 11 DC Q2' 1 11 DC H5 3.300 2.900 3.700 4.271 4.271 4.271 0.571 1 1 [+] 2 32 1 1 DC H2' 1 1 DC H3' 2.780 2.480 3.180 2.436 2.436 2.436 0.044 1 0 "[ ]" 2 33 1 7 DT H2' 1 7 DT H3' 2.450 2.150 2.850 2.356 2.356 2.356 . 0 0 "[ ]" 2 34 1 8 DT Q2' 1 8 DT H3' 2.430 2.130 2.830 2.237 2.237 2.237 . 0 0 "[ ]" 2 35 1 7 DT H2'' 1 7 DT H3' 2.570 2.270 2.970 2.744 2.744 2.744 . 0 0 "[ ]" 2 36 1 12 DG H2'' 1 12 DG H3' 2.620 2.320 3.020 2.922 2.922 2.922 . 0 0 "[ ]" 2 37 1 4 DG H2' 1 5 DA H8 2.540 2.240 3.040 2.569 2.569 2.569 . 0 0 "[ ]" 2 38 1 9 CAR H5' 1 9 CAR H6 3.690 3.290 4.690 3.943 3.943 3.943 . 0 0 "[ ]" 2 39 1 5 DA H2'' 1 6 DA H8 2.500 2.200 3.000 2.582 2.582 2.582 . 0 0 "[ ]" 2 40 1 5 DA H2' 1 6 DA H8 2.390 2.090 2.890 2.329 2.329 2.329 . 0 0 "[ ]" 2 41 1 6 DA Q5' 1 6 DA H8 3.550 3.150 4.550 4.050 4.050 4.050 . 0 0 "[ ]" 2 42 1 5 DA Q5' 1 5 DA H8 3.570 3.170 4.570 4.327 4.327 4.327 . 0 0 "[ ]" 2 43 1 1 DC Q5' 1 1 DC H6 3.050 2.650 4.050 3.294 3.294 3.294 . 0 0 "[ ]" 2 44 1 1 DC H5 1 1 DC H6 2.400 2.100 3.400 2.457 2.457 2.457 . 0 0 "[ ]" 2 45 1 3 DC H4' 1 3 DC H6 2.660 2.260 3.660 3.451 3.451 3.451 . 0 0 "[ ]" 2 46 1 5 DA H1' 1 5 DA H4' 2.860 2.460 3.860 2.895 2.895 2.895 . 0 0 "[ ]" 2 47 1 6 DA H1' 1 7 DT H4' 2.780 2.480 3.780 3.115 3.115 3.115 . 0 0 "[ ]" 2 48 1 2 DG H1' 1 3 DC H4' 2.830 2.530 3.830 2.973 2.973 2.973 . 0 0 "[ ]" 2 49 1 7 DT H1' 1 8 DT Q5' 3.050 2.650 4.050 2.732 2.732 2.732 . 0 0 "[ ]" 2 50 1 4 DG H2'' 1 5 DA Q5' 3.050 2.650 4.050 3.179 3.179 3.179 . 0 0 "[ ]" 2 51 2 5 DA H2 2 6 DA H2 3.800 3.400 4.200 3.405 3.405 3.405 . 0 0 "[ ]" 2 52 2 5 DA H2 2 6 DA H1' 3.560 3.160 3.960 3.687 3.687 3.687 . 0 0 "[ ]" 2 53 1 8 DT H1' 2 6 DA H2 3.610 3.210 4.010 3.815 3.815 3.815 . 0 0 "[ ]" 2 54 1 9 CAR H1' 2 5 DA H2 3.530 3.130 3.930 3.554 3.554 3.554 . 0 0 "[ ]" 2 55 2 8 DT H6 2 9 CAR H5 3.630 3.230 4.030 3.616 3.616 3.616 . 0 0 "[ ]" 2 56 2 6 DA H8 2 7 DT H6 4.570 4.070 5.070 4.405 4.405 4.405 . 0 0 "[ ]" 2 57 2 10 DG H8 2 11 DC H5 4.200 3.700 4.700 3.644 3.644 3.644 0.056 1 0 "[ ]" 2 58 2 2 DG H8 2 3 DC H5 4.120 3.620 4.620 3.853 3.853 3.853 . 0 0 "[ ]" 2 59 2 1 DC H1' 2 2 DG H8 3.670 3.270 4.070 5.098 5.098 5.098 1.028 1 1 [+] 2 60 2 2 DG H1' 2 3 DC H6 2.850 2.550 3.250 3.321 3.321 3.321 0.071 1 0 "[ ]" 2 61 2 3 DC H1' 2 4 DG H8 3.060 2.660 3.560 3.610 3.610 3.610 0.050 1 0 "[ ]" 2 62 2 4 DG H1' 2 5 DA H8 3.230 2.830 3.630 3.442 3.442 3.442 . 0 0 "[ ]" 2 63 2 5 DA H1' 2 6 DA H8 3.180 2.780 3.580 3.808 3.808 3.808 0.228 1 0 "[ ]" 2 64 2 6 DA H1' 2 7 DT H6 3.110 2.710 3.510 3.452 3.452 3.452 . 0 0 "[ ]" 2 65 2 7 DT H1' 2 8 DT H6 3.330 2.930 3.730 3.757 3.757 3.757 0.027 1 0 "[ ]" 2 66 2 8 DT H1' 2 9 CAR H6 3.150 2.750 3.550 3.002 3.002 3.002 . 0 0 "[ ]" 2 67 2 10 DG H1' 2 11 DC H6 3.040 2.740 3.440 3.621 3.621 3.621 0.181 1 0 "[ ]" 2 68 2 11 DC H1' 2 12 DG H8 3.670 3.270 4.070 5.066 5.066 5.066 0.996 1 1 [+] 2 69 2 1 DC H2' 2 2 DG H8 3.770 3.370 4.170 3.309 3.309 3.309 0.061 1 0 "[ ]" 2 70 2 2 DG Q2' 2 3 DC H6 . 2.520 2.790 2.339 2.339 2.339 0.181 1 0 "[ ]" 2 71 2 3 DC Q2' 2 4 DG H8 . 3.510 3.710 2.790 2.790 2.790 0.720 1 1 [+] 2 72 2 7 DT H2' 2 8 DT H6 2.970 2.670 3.370 3.619 3.619 3.619 0.249 1 0 "[ ]" 2 73 2 8 DT Q2' 2 9 CAR H6 2.600 2.300 2.830 2.353 2.353 2.353 . 0 0 "[ ]" 2 74 2 10 DG H2' 2 11 DC H6 2.820 2.520 3.220 3.266 3.266 3.266 0.046 1 0 "[ ]" 2 75 2 1 DC H2'' 2 2 DG H8 2.950 2.650 3.350 2.908 2.908 2.908 . 0 0 "[ ]" 2 76 2 4 DG H2'' 2 5 DA H8 2.980 2.680 3.380 2.934 2.934 2.934 . 0 0 "[ ]" 2 77 2 6 DA H2'' 2 7 DT H6 2.620 2.320 3.020 2.151 2.151 2.151 0.169 1 0 "[ ]" 2 78 2 7 DT H2'' 2 8 DT H6 2.690 2.390 3.090 2.424 2.424 2.424 . 0 0 "[ ]" 2 79 2 10 DG H2'' 2 11 DC H6 2.390 2.090 2.790 2.334 2.334 2.334 . 0 0 "[ ]" 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 50 _Distance_constraint_stats_list.Viol_count 11 _Distance_constraint_stats_list.Viol_total 2.017 _Distance_constraint_stats_list.Viol_max 0.721 _Distance_constraint_stats_list.Viol_rms 0.1333 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0403 _Distance_constraint_stats_list.Viol_average_violations_only 0.1834 _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 1 DC 0.309 0.231 1 0 "[ ]" 2 2 DG 0.000 0.000 . 0 "[ ]" 2 3 DC 0.778 0.721 1 1 [+] 2 4 DG 0.000 0.000 . 0 "[ ]" 2 5 DA 0.000 0.000 . 0 "[ ]" 2 6 DA 0.000 0.000 . 0 "[ ]" 2 7 DT 0.057 0.057 1 0 "[ ]" 2 8 DT 0.119 0.086 1 0 "[ ]" 2 9 CAR 0.000 0.000 . 0 "[ ]" 2 10 DG 0.000 0.000 . 0 "[ ]" 2 11 DC 0.754 0.564 1 1 [+] 2 12 DG 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 2 1 DC H1' 2 1 DC H2'' 2.350 2.050 2.750 2.376 2.376 2.376 . 0 0 "[ ]" 3 2 2 3 DC H1' 2 3 DC Q2' 2.490 2.320 2.890 2.288 2.288 2.288 0.032 1 0 "[ ]" 3 3 2 4 DG H1' 2 4 DG H2'' 2.410 2.110 2.810 2.374 2.374 2.374 . 0 0 "[ ]" 3 4 2 5 DA H1' 2 5 DA H2'' 2.440 2.140 2.840 2.368 2.368 2.368 . 0 0 "[ ]" 3 5 2 6 DA H1' 2 6 DA H2'' 2.510 2.210 2.910 2.403 2.403 2.403 . 0 0 "[ ]" 3 6 2 8 DT H1' 2 8 DT Q2' 2.400 2.390 2.800 2.304 2.304 2.304 0.086 1 0 "[ ]" 3 7 2 10 DG H1' 2 10 DG H2'' 2.300 . 2.700 2.363 2.363 2.363 . 0 0 "[ ]" 3 8 2 11 DC H1' 2 11 DC Q2' 2.310 2.010 2.710 2.289 2.289 2.289 . 0 0 "[ ]" 3 9 2 12 DG H1' 2 12 DG H2'' 2.250 . 2.650 2.325 2.325 2.325 . 0 0 "[ ]" 3 10 2 7 DT H1' 2 7 DT H2' 2.720 2.420 3.120 3.038 3.038 3.038 . 0 0 "[ ]" 3 11 2 1 DC H1' 2 1 DC H6 3.030 2.630 3.430 3.661 3.661 3.661 0.231 1 0 "[ ]" 3 12 2 2 DG H1' 2 2 DG H8 3.610 3.210 4.010 3.991 3.991 3.991 . 0 0 "[ ]" 3 13 2 3 DC H1' 2 3 DC H6 3.270 2.870 3.670 3.695 3.695 3.695 0.025 1 0 "[ ]" 3 14 2 5 DA H1' 2 5 DA H8 3.650 3.250 4.050 4.001 4.001 4.001 . 0 0 "[ ]" 3 15 2 6 DA H1' 2 6 DA H8 3.560 3.160 3.960 3.898 3.898 3.898 . 0 0 "[ ]" 3 16 2 7 DT H1' 2 7 DT H6 3.480 3.080 3.880 3.740 3.740 3.740 . 0 0 "[ ]" 3 17 2 8 DT H1' 2 8 DT H6 3.380 2.980 3.780 3.751 3.751 3.751 . 0 0 "[ ]" 3 18 2 9 CAR H1' 2 9 CAR H6 3.510 3.110 3.910 3.657 3.657 3.657 . 0 0 "[ ]" 3 19 2 10 DG H1' 2 10 DG H8 3.640 3.240 4.040 3.925 3.925 3.925 . 0 0 "[ ]" 3 20 2 11 DC H1' 2 11 DC H6 3.160 2.760 3.560 3.750 3.750 3.750 0.190 1 0 "[ ]" 3 21 2 12 DG H1' 2 12 DG H8 4.150 3.650 4.650 3.957 3.957 3.957 . 0 0 "[ ]" 3 22 2 1 DC H2' 2 1 DC H6 2.460 2.160 2.860 2.890 2.890 2.890 0.030 1 0 "[ ]" 3 23 2 3 DC Q2' 2 3 DC H6 2.130 . 2.530 2.256 2.256 2.256 . 0 0 "[ ]" 3 24 2 7 DT H2' 2 7 DT H6 2.540 2.240 2.940 2.183 2.183 2.183 0.057 1 0 "[ ]" 3 25 2 8 DT Q2' 2 8 DT H6 2.520 2.220 2.920 2.186 2.186 2.186 0.034 1 0 "[ ]" 3 26 2 11 DC Q2' 2 11 DC H6 2.130 . 2.530 2.214 2.214 2.214 . 0 0 "[ ]" 3 27 2 2 DG Q2' 2 2 DG H8 2.820 2.420 3.320 2.536 2.536 2.536 . 0 0 "[ ]" 3 28 2 12 DG H2' 2 12 DG H8 2.470 2.170 2.870 2.534 2.534 2.534 . 0 0 "[ ]" 3 29 2 4 DG Q2' 2 4 DG H8 2.220 . 2.720 2.063 2.063 2.063 . 0 0 "[ ]" 3 30 2 3 DC Q2' 2 3 DC H5 3.170 2.770 3.570 4.291 4.291 4.291 0.721 1 1 [+] 3 31 2 11 DC Q2' 2 11 DC H5 3.300 2.900 3.700 4.264 4.264 4.264 0.564 1 1 [+] 3 32 2 1 DC H2' 2 1 DC H3' 2.780 2.480 3.180 2.432 2.432 2.432 0.048 1 0 "[ ]" 3 33 2 7 DT H2' 2 7 DT H3' 2.450 2.150 2.850 2.350 2.350 2.350 . 0 0 "[ ]" 3 34 2 8 DT Q2' 2 8 DT H3' 2.430 2.130 2.830 2.239 2.239 2.239 . 0 0 "[ ]" 3 35 2 7 DT H2'' 2 7 DT H3' 2.570 2.270 2.970 2.743 2.743 2.743 . 0 0 "[ ]" 3 36 2 12 DG H2'' 2 12 DG H3' 2.620 2.320 3.020 2.908 2.908 2.908 . 0 0 "[ ]" 3 37 2 4 DG H2' 2 5 DA H8 2.540 2.240 3.040 2.569 2.569 2.569 . 0 0 "[ ]" 3 38 2 9 CAR H5' 2 9 CAR H6 3.690 3.290 4.690 3.927 3.927 3.927 . 0 0 "[ ]" 3 39 2 5 DA H2'' 2 6 DA H8 2.500 2.200 3.000 2.586 2.586 2.586 . 0 0 "[ ]" 3 40 2 5 DA H2' 2 6 DA H8 2.390 2.090 2.890 2.326 2.326 2.326 . 0 0 "[ ]" 3 41 2 6 DA Q5' 2 6 DA H8 3.550 3.150 4.550 4.047 4.047 4.047 . 0 0 "[ ]" 3 42 2 5 DA Q5' 2 5 DA H8 3.570 3.170 4.570 4.325 4.325 4.325 . 0 0 "[ ]" 3 43 2 1 DC Q5' 2 1 DC H6 3.050 2.650 4.050 3.297 3.297 3.297 . 0 0 "[ ]" 3 44 2 1 DC H5 2 1 DC H6 2.400 2.100 3.400 2.463 2.463 2.463 . 0 0 "[ ]" 3 45 2 3 DC H4' 2 3 DC H6 2.660 2.260 3.660 3.452 3.452 3.452 . 0 0 "[ ]" 3 46 2 5 DA H1' 2 5 DA H4' 2.860 2.460 3.860 2.897 2.897 2.897 . 0 0 "[ ]" 3 47 2 6 DA H1' 2 7 DT H4' 2.780 2.480 3.780 3.115 3.115 3.115 . 0 0 "[ ]" 3 48 2 2 DG H1' 2 3 DC H4' 2.830 2.530 3.830 2.976 2.976 2.976 . 0 0 "[ ]" 3 49 2 7 DT H1' 2 8 DT Q5' 3.050 2.650 4.050 2.724 2.724 2.724 . 0 0 "[ ]" 3 50 2 4 DG H2'' 2 5 DA Q5' 3.050 2.650 4.050 3.180 3.180 3.180 . 0 0 "[ ]" 3 stop_ save_
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