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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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404387 |
1x2s ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1x2s 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 106 _Distance_constraint_stats_list.Viol_count 38 _Distance_constraint_stats_list.Viol_total 2.383 _Distance_constraint_stats_list.Viol_max 0.159 _Distance_constraint_stats_list.Viol_rms 0.0407 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0225 _Distance_constraint_stats_list.Viol_average_violations_only 0.0627 _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 DG 0.049 0.049 1 0 "[ ]" 1 2 DA 0.109 0.049 1 0 "[ ]" 1 3 DC 0.060 0.043 1 0 "[ ]" 1 4 DT 0.070 0.070 1 0 "[ ]" 1 5 DG 0.247 0.159 1 0 "[ ]" 1 6 DT 0.228 0.140 1 0 "[ ]" 1 7 DA 0.177 0.089 1 0 "[ ]" 1 8 DC 0.311 0.123 1 0 "[ ]" 1 9 DA 0.139 0.090 1 0 "[ ]" 1 10 DG 0.063 0.035 1 0 "[ ]" 1 11 DT 0.221 0.106 1 0 "[ ]" 1 12 DC 0.087 0.087 1 0 "[ ]" 2 1 DG 0.042 0.042 1 0 "[ ]" 2 2 DA 0.117 0.046 1 0 "[ ]" 2 3 DC 0.075 0.046 1 0 "[ ]" 2 4 DT 0.077 0.077 1 0 "[ ]" 2 5 DG 0.249 0.157 1 0 "[ ]" 2 6 DT 0.229 0.140 1 0 "[ ]" 2 7 DA 0.182 0.090 1 0 "[ ]" 2 8 DC 0.317 0.121 1 0 "[ ]" 2 9 DA 0.154 0.098 1 0 "[ ]" 2 10 DG 0.086 0.044 1 0 "[ ]" 2 11 DT 0.248 0.109 1 0 "[ ]" 2 12 DC 0.095 0.095 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 DG H1' 1 1 DG H2' 2.860 2.640 3.080 3.052 3.052 3.052 . 0 0 "[ ]" 1 2 1 1 DG H1' 1 1 DG H8 3.800 3.570 4.030 3.873 3.873 3.873 . 0 0 "[ ]" 1 3 1 1 DG H1' 1 2 DA H8 3.750 3.530 3.970 3.481 3.481 3.481 0.049 1 0 "[ ]" 1 4 1 1 DG H2'' 1 2 DA H8 2.380 2.170 2.590 2.460 2.460 2.460 . 0 0 "[ ]" 1 5 1 2 DA H1' 1 2 DA H2' 2.990 2.770 3.210 3.062 3.062 3.062 . 0 0 "[ ]" 1 6 1 2 DA H1' 1 2 DA H8 3.890 3.670 4.110 3.894 3.894 3.894 . 0 0 "[ ]" 1 7 1 2 DA H1' 1 3 DC H6 3.640 3.420 3.860 3.377 3.377 3.377 0.043 1 0 "[ ]" 1 8 1 2 DA H2' 1 3 DC H6 3.900 3.670 4.130 3.653 3.653 3.653 0.017 1 0 "[ ]" 1 9 1 2 DA H2'' 1 3 DC H6 2.340 2.130 2.550 2.186 2.186 2.186 . 0 0 "[ ]" 1 10 1 3 DC H1' 1 3 DC H2' 3.000 2.780 3.220 3.050 3.050 3.050 . 0 0 "[ ]" 1 11 1 3 DC H1' 1 3 DC H2'' 2.250 2.210 2.460 2.361 2.361 2.361 . 0 0 "[ ]" 1 12 1 4 DT H1' 1 4 DT H2' 2.850 2.630 3.070 3.058 3.058 3.058 . 0 0 "[ ]" 1 13 1 4 DT H1' 1 4 DT H2'' 2.540 2.330 2.750 2.378 2.378 2.378 . 0 0 "[ ]" 1 14 1 4 DT H1' 1 5 DG H8 3.840 3.610 4.070 3.540 3.540 3.540 0.070 1 0 "[ ]" 1 15 1 4 DT H2'' 1 5 DG H8 2.370 2.160 2.580 2.528 2.528 2.528 . 0 0 "[ ]" 1 16 1 5 DG H1' 1 5 DG H2' 2.670 2.450 2.890 3.049 3.049 3.049 0.159 1 0 "[ ]" 1 17 1 5 DG H1' 1 5 DG H2'' 2.320 2.110 2.530 2.371 2.371 2.371 . 0 0 "[ ]" 1 18 1 5 DG H1' 1 5 DG H8 3.800 3.570 4.030 3.880 3.880 3.880 . 0 0 "[ ]" 1 19 1 5 DG H1' 1 6 DT H6 3.500 3.280 3.720 3.262 3.262 3.262 0.018 1 0 "[ ]" 1 20 1 5 DG H2' 1 5 DG H8 2.100 . 2.520 2.402 2.402 2.402 . 0 0 "[ ]" 1 21 1 5 DG H2' 1 6 DT H6 3.700 3.480 3.920 3.637 3.637 3.637 . 0 0 "[ ]" 1 22 1 5 DG H2'' 1 6 DT H6 2.300 2.090 2.510 2.325 2.325 2.325 . 0 0 "[ ]" 1 23 1 6 DT H1' 1 6 DT H2' 2.690 2.470 2.910 3.050 3.050 3.050 0.140 1 0 "[ ]" 1 24 1 6 DT H1' 1 6 DT H2'' 2.240 2.030 2.450 2.375 2.375 2.375 . 0 0 "[ ]" 1 25 1 6 DT H1' 1 6 DT H6 3.640 3.410 3.870 3.710 3.710 3.710 . 0 0 "[ ]" 1 26 1 6 DT H1' 1 7 DA H8 3.790 3.560 4.020 3.502 3.502 3.502 0.058 1 0 "[ ]" 1 27 1 6 DT H2' 1 7 DA H8 3.960 3.730 4.190 3.718 3.718 3.718 0.012 1 0 "[ ]" 1 28 1 6 DT H2'' 1 7 DA H8 2.410 2.200 2.620 2.575 2.575 2.575 . 0 0 "[ ]" 1 29 1 7 DA H1' 1 7 DA H2'' 2.320 2.110 2.530 2.385 2.385 2.385 . 0 0 "[ ]" 1 30 1 7 DA H1' 1 7 DA H8 3.640 3.410 3.870 3.888 3.888 3.888 0.018 1 0 "[ ]" 1 31 1 7 DA H1' 1 8 DC H6 3.880 3.650 4.110 3.561 3.561 3.561 0.089 1 0 "[ ]" 1 32 1 7 DA H2' 1 7 DA H8 2.190 . 2.740 2.454 2.454 2.454 . 0 0 "[ ]" 1 33 1 7 DA H2' 1 8 DC H6 3.530 3.310 3.750 3.466 3.466 3.466 . 0 0 "[ ]" 1 34 1 7 DA H2'' 1 7 DA H8 3.430 2.680 4.180 3.852 3.852 3.852 . 0 0 "[ ]" 1 35 1 7 DA H2'' 1 8 DC H6 2.250 2.040 2.460 2.310 2.310 2.310 . 0 0 "[ ]" 1 36 1 8 DC H1' 1 8 DC H2' 2.710 2.490 2.930 3.053 3.053 3.053 0.123 1 0 "[ ]" 1 37 1 8 DC H1' 1 8 DC H2'' 2.160 . 2.370 2.379 2.379 2.379 0.009 1 0 "[ ]" 1 38 1 8 DC H1' 1 8 DC H6 3.660 3.430 3.890 3.724 3.724 3.724 . 0 0 "[ ]" 1 39 1 8 DC H1' 1 9 DA H8 3.910 3.670 4.150 3.580 3.580 3.580 0.090 1 0 "[ ]" 1 40 1 8 DC H2'' 1 9 DA H8 2.560 2.340 2.780 2.663 2.663 2.663 . 0 0 "[ ]" 1 41 1 9 DA H1' 1 9 DA H2'' 2.330 2.120 2.540 2.390 2.390 2.390 . 0 0 "[ ]" 1 42 1 9 DA H1' 1 9 DA H8 3.650 3.420 3.880 3.894 3.894 3.894 0.014 1 0 "[ ]" 1 43 1 9 DA H1' 1 10 DG H8 3.700 3.480 3.920 3.445 3.445 3.445 0.035 1 0 "[ ]" 1 44 1 9 DA H2'' 1 10 DG H8 2.400 2.190 2.610 2.512 2.512 2.512 . 0 0 "[ ]" 1 45 1 10 DG H1' 1 10 DG H2'' 2.320 2.110 2.530 2.386 2.386 2.386 . 0 0 "[ ]" 1 46 1 10 DG H2' 1 10 DG H8 2.300 . 2.890 2.427 2.427 2.427 . 0 0 "[ ]" 1 47 1 10 DG H2' 1 11 DT H6 3.430 3.220 3.640 3.474 3.474 3.474 . 0 0 "[ ]" 1 48 1 10 DG H2'' 1 11 DT H6 2.430 2.220 2.640 2.192 2.192 2.192 0.028 1 0 "[ ]" 1 49 1 11 DT H1' 1 11 DT H2' 2.710 2.490 2.930 3.036 3.036 3.036 0.106 1 0 "[ ]" 1 50 1 11 DT H1' 1 11 DT H2'' 2.300 2.090 2.510 2.369 2.369 2.369 . 0 0 "[ ]" 1 51 1 11 DT H1' 1 11 DT H6 3.730 3.500 3.960 3.706 3.706 3.706 . 0 0 "[ ]" 1 52 1 11 DT H2'' 1 12 DC H6 2.530 2.320 2.740 2.233 2.233 2.233 0.087 1 0 "[ ]" 1 53 1 12 DC H1' 1 12 DC H6 3.730 3.500 3.960 3.716 3.716 3.716 . 0 0 "[ ]" 1 54 2 1 DG H1' 2 1 DG H2' 2.860 2.640 3.080 3.049 3.049 3.049 . 0 0 "[ ]" 1 55 2 1 DG H1' 2 1 DG H8 3.800 3.570 4.030 3.871 3.871 3.871 . 0 0 "[ ]" 1 56 2 1 DG H1' 2 2 DA H8 3.750 3.530 3.970 3.488 3.488 3.488 0.042 1 0 "[ ]" 1 57 2 1 DG H2'' 2 2 DA H8 2.380 2.170 2.590 2.471 2.471 2.471 . 0 0 "[ ]" 1 58 2 2 DA H1' 2 2 DA H2' 2.990 2.770 3.210 3.062 3.062 3.062 . 0 0 "[ ]" 1 59 2 2 DA H1' 2 2 DA H8 3.890 3.670 4.110 3.892 3.892 3.892 . 0 0 "[ ]" 1 60 2 2 DA H1' 2 3 DC H6 3.640 3.420 3.860 3.374 3.374 3.374 0.046 1 0 "[ ]" 1 61 2 2 DA H2' 2 3 DC H6 3.900 3.670 4.130 3.640 3.640 3.640 0.030 1 0 "[ ]" 1 62 2 2 DA H2'' 2 3 DC H6 2.340 2.130 2.550 2.196 2.196 2.196 . 0 0 "[ ]" 1 63 2 3 DC H1' 2 3 DC H2' 3.000 2.780 3.220 3.051 3.051 3.051 . 0 0 "[ ]" 1 64 2 3 DC H1' 2 3 DC H2'' 2.250 2.040 2.460 2.365 2.365 2.365 . 0 0 "[ ]" 1 65 2 4 DT H1' 2 4 DT H2' 2.850 2.630 3.070 3.058 3.058 3.058 . 0 0 "[ ]" 1 66 2 4 DT H1' 2 4 DT H2'' 2.540 2.330 2.750 2.377 2.377 2.377 . 0 0 "[ ]" 1 67 2 4 DT H1' 2 5 DG H8 3.840 3.610 4.070 3.533 3.533 3.533 0.077 1 0 "[ ]" 1 68 2 4 DT H2'' 2 5 DG H8 2.370 2.160 2.580 2.564 2.564 2.564 . 0 0 "[ ]" 1 69 2 5 DG H1' 2 5 DG H2' 2.670 2.450 2.890 3.047 3.047 3.047 0.157 1 0 "[ ]" 1 70 2 5 DG H1' 2 5 DG H2'' 2.320 2.110 2.530 2.368 2.368 2.368 . 0 0 "[ ]" 1 71 2 5 DG H1' 2 5 DG H8 3.800 3.570 4.030 3.879 3.879 3.879 . 0 0 "[ ]" 1 72 2 5 DG H1' 2 6 DT H6 3.500 3.280 3.720 3.265 3.265 3.265 0.015 1 0 "[ ]" 1 73 2 5 DG H2' 2 5 DG H8 2.100 . 2.520 2.392 2.392 2.392 . 0 0 "[ ]" 1 74 2 5 DG H2' 2 6 DT H6 3.700 3.480 3.920 3.591 3.591 3.591 . 0 0 "[ ]" 1 75 2 5 DG H2'' 2 6 DT H6 2.300 2.090 2.510 2.286 2.286 2.286 . 0 0 "[ ]" 1 76 2 6 DT H1' 2 6 DT H2' 2.690 2.470 2.910 3.050 3.050 3.050 0.140 1 0 "[ ]" 1 77 2 6 DT H1' 2 6 DT H2'' 2.240 2.030 2.450 2.376 2.376 2.376 . 0 0 "[ ]" 1 78 2 6 DT H1' 2 6 DT H6 3.640 3.410 3.870 3.711 3.711 3.711 . 0 0 "[ ]" 1 79 2 6 DT H1' 2 7 DA H8 3.790 3.560 4.020 3.509 3.509 3.509 0.051 1 0 "[ ]" 1 80 2 6 DT H2' 2 7 DA H8 3.960 3.730 4.190 3.707 3.707 3.707 0.023 1 0 "[ ]" 1 81 2 6 DT H2'' 2 7 DA H8 2.410 2.200 2.620 2.593 2.593 2.593 . 0 0 "[ ]" 1 82 2 7 DA H1' 2 7 DA H2'' 2.320 2.110 2.530 2.388 2.388 2.388 . 0 0 "[ ]" 1 83 2 7 DA H1' 2 7 DA H8 3.640 3.410 3.870 3.888 3.888 3.888 0.018 1 0 "[ ]" 1 84 2 7 DA H1' 2 8 DC H6 3.880 3.650 4.110 3.560 3.560 3.560 0.090 1 0 "[ ]" 1 85 2 7 DA H2' 2 7 DA H8 2.190 . 2.740 2.455 2.455 2.455 . 0 0 "[ ]" 1 86 2 7 DA H2' 2 8 DC H6 3.530 3.310 3.750 3.530 3.530 3.530 . 0 0 "[ ]" 1 87 2 7 DA H2'' 2 7 DA H8 3.430 2.680 4.180 3.849 3.849 3.849 . 0 0 "[ ]" 1 88 2 7 DA H2'' 2 8 DC H6 2.250 2.040 2.460 2.360 2.360 2.360 . 0 0 "[ ]" 1 89 2 8 DC H1' 2 8 DC H2' 2.710 2.490 2.930 3.051 3.051 3.051 0.121 1 0 "[ ]" 1 90 2 8 DC H1' 2 8 DC H2'' 2.160 . 2.370 2.378 2.378 2.378 0.008 1 0 "[ ]" 1 91 2 8 DC H1' 2 8 DC H6 3.660 3.430 3.890 3.722 3.722 3.722 . 0 0 "[ ]" 1 92 2 8 DC H1' 2 9 DA H8 3.910 3.670 4.150 3.572 3.572 3.572 0.098 1 0 "[ ]" 1 93 2 8 DC H2'' 2 9 DA H8 2.560 2.340 2.780 2.668 2.668 2.668 . 0 0 "[ ]" 1 94 2 9 DA H1' 2 9 DA H2'' 2.330 2.120 2.540 2.389 2.389 2.389 . 0 0 "[ ]" 1 95 2 9 DA H1' 2 9 DA H8 3.650 3.420 3.880 3.893 3.893 3.893 0.013 1 0 "[ ]" 1 96 2 9 DA H1' 2 10 DG H8 3.700 3.480 3.920 3.438 3.438 3.438 0.042 1 0 "[ ]" 1 97 2 9 DA H2'' 2 10 DG H8 2.400 2.190 2.610 2.464 2.464 2.464 . 0 0 "[ ]" 1 98 2 10 DG H1' 2 10 DG H2'' 2.320 2.110 2.530 2.387 2.387 2.387 . 0 0 "[ ]" 1 99 2 10 DG H2' 2 10 DG H8 2.300 . 2.890 2.419 2.419 2.419 . 0 0 "[ ]" 1 100 2 10 DG H2' 2 11 DT H6 3.430 3.220 3.640 3.444 3.444 3.444 . 0 0 "[ ]" 1 101 2 10 DG H2'' 2 11 DT H6 2.430 2.220 2.640 2.176 2.176 2.176 0.044 1 0 "[ ]" 1 102 2 11 DT H1' 2 11 DT H2' 2.710 2.490 2.930 3.039 3.039 3.039 0.109 1 0 "[ ]" 1 103 2 11 DT H1' 2 11 DT H2'' 2.300 2.090 2.510 2.371 2.371 2.371 . 0 0 "[ ]" 1 104 2 11 DT H1' 2 11 DT H6 3.730 3.500 3.960 3.707 3.707 3.707 . 0 0 "[ ]" 1 105 2 11 DT H2'' 2 12 DC H6 2.530 2.320 2.740 2.225 2.225 2.225 0.095 1 0 "[ ]" 1 106 2 12 DC H1' 2 12 DC H6 3.730 3.500 3.960 3.713 3.713 3.713 . 0 0 "[ ]" 1 stop_ save_
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