NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
398121 | 1tch | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tch 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 76 _Distance_constraint_stats_list.Viol_count 9 _Distance_constraint_stats_list.Viol_total 0.535 _Distance_constraint_stats_list.Viol_max 0.123 _Distance_constraint_stats_list.Viol_rms 0.0222 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0070 _Distance_constraint_stats_list.Viol_average_violations_only 0.0594 _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 ARG 0.000 0.000 . 0 "[ ]" 1 2 ASP 0.053 0.053 1 0 "[ ]" 1 3 CYS 0.127 0.053 1 0 "[ ]" 1 4 CYS 0.153 0.104 1 0 "[ ]" 1 5 THR 0.000 0.000 . 0 "[ ]" 1 6 HYP 0.000 0.000 . 0 "[ ]" 1 7 HYP 0.000 0.000 . 0 "[ ]" 1 8 LYS 0.104 0.104 1 0 "[ ]" 1 9 LYS 0.066 0.040 1 0 "[ ]" 1 10 CYS 0.086 0.046 1 0 "[ ]" 1 11 LYS 0.000 0.000 . 0 "[ ]" 1 12 ASP 0.062 0.062 1 0 "[ ]" 1 13 ALA 0.062 0.062 1 0 "[ ]" 1 14 GLN 0.000 0.000 . 0 "[ ]" 1 15 CYS 0.000 0.000 . 0 "[ ]" 1 16 LYS 0.032 0.032 1 0 "[ ]" 1 17 HYP 0.000 0.000 . 0 "[ ]" 1 18 GLN 0.123 0.123 1 0 "[ ]" 1 19 ARG 0.123 0.123 1 0 "[ ]" 1 20 CYS 0.000 0.000 . 0 "[ ]" 1 21 CYS 0.078 0.046 1 0 "[ ]" 1 22 ALA 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 ARG HA 1 2 ASP H 2.100 . 2.500 2.306 2.306 2.306 . 0 0 "[ ]" 1 2 1 1 ARG QB 1 2 ASP H 2.900 . 4.000 2.650 2.650 2.650 . 0 0 "[ ]" 1 3 1 2 ASP HA 1 3 CYS H 2.100 . 2.500 2.553 2.553 2.553 0.053 1 0 "[ ]" 1 4 1 2 ASP QB 1 3 CYS H 2.400 . 3.000 2.465 2.465 2.465 . 0 0 "[ ]" 1 5 1 3 CYS H 1 4 CYS H 2.400 . 3.000 2.358 2.358 2.358 . 0 0 "[ ]" 1 6 1 3 CYS HA 1 4 CYS H 2.900 . 4.000 3.422 3.422 3.422 . 0 0 "[ ]" 1 7 1 3 CYS HB2 1 4 CYS H 2.900 . 4.000 3.033 3.033 3.033 . 0 0 "[ ]" 1 8 1 3 CYS HB3 1 4 CYS H 2.900 . 4.000 4.049 4.049 4.049 0.049 1 0 "[ ]" 1 9 1 3 CYS HA 1 9 LYS H 2.900 . 4.000 2.327 2.327 2.327 . 0 0 "[ ]" 1 10 1 3 CYS HA 1 9 LYS HA 2.900 . 4.000 4.025 4.025 4.025 0.025 1 0 "[ ]" 1 11 1 3 CYS HA 1 9 LYS QB 2.900 . 4.000 2.090 2.090 2.090 . 0 0 "[ ]" 1 12 1 3 CYS HA 1 9 LYS QG 2.900 . 4.000 3.558 3.558 3.558 . 0 0 "[ ]" 1 13 1 3 CYS HB2 1 15 CYS HA 2.900 . 4.000 3.933 3.933 3.933 . 0 0 "[ ]" 1 14 1 3 CYS HB3 1 15 CYS HA 2.900 . 4.000 3.310 3.310 3.310 . 0 0 "[ ]" 1 15 1 3 CYS HB3 1 15 CYS QB 2.400 . 3.000 2.499 2.499 2.499 . 0 0 "[ ]" 1 16 1 3 CYS HB2 1 18 GLN QG 2.900 . 4.000 2.845 2.845 2.845 . 0 0 "[ ]" 1 17 1 3 CYS HB3 1 18 GLN QG 2.900 . 4.000 3.601 3.601 3.601 . 0 0 "[ ]" 1 18 1 4 CYS H 1 5 THR H 2.400 . 3.000 1.950 1.950 1.950 . 0 0 "[ ]" 1 19 1 4 CYS HA 1 5 THR H 2.900 . 4.000 3.357 3.357 3.357 . 0 0 "[ ]" 1 20 1 4 CYS HB2 1 5 THR H 2.900 . 4.000 3.414 3.414 3.414 . 0 0 "[ ]" 1 21 1 4 CYS HA 1 8 LYS HA 2.900 . 4.000 3.431 3.431 3.431 . 0 0 "[ ]" 1 22 1 4 CYS HA 1 8 LYS HB2 2.900 . 4.000 4.104 4.104 4.104 0.104 1 0 "[ ]" 1 23 1 4 CYS HA 1 8 LYS HB3 2.900 . 4.000 2.408 2.408 2.408 . 0 0 "[ ]" 1 24 1 4 CYS HA 1 8 LYS QG 2.900 . 4.000 3.008 3.008 3.008 . 0 0 "[ ]" 1 25 1 4 CYS HA 1 8 LYS QD 2.900 . 4.000 2.612 2.612 2.612 . 0 0 "[ ]" 1 26 1 4 CYS HA 1 8 LYS QE 2.900 . 4.000 3.657 3.657 3.657 . 0 0 "[ ]" 1 27 1 4 CYS HB3 1 20 CYS HB2 2.900 . 4.000 2.361 2.361 2.361 . 0 0 "[ ]" 1 28 1 4 CYS HB3 1 20 CYS HB3 2.900 . 4.000 2.745 2.745 2.745 . 0 0 "[ ]" 1 29 1 5 THR MG 1 6 HYP HG 2.900 . 4.000 3.512 3.512 3.512 . 0 0 "[ ]" 1 30 1 6 HYP HA 1 8 LYS HA 2.900 . 4.000 3.817 3.817 3.817 . 0 0 "[ ]" 1 31 1 6 HYP HA 1 8 LYS QG 2.900 . 4.000 2.570 2.570 2.570 . 0 0 "[ ]" 1 32 1 7 HYP HA 1 8 LYS H 2.100 . 2.500 2.221 2.221 2.221 . 0 0 "[ ]" 1 33 1 8 LYS HA 1 9 LYS H 2.100 . 2.500 2.428 2.428 2.428 . 0 0 "[ ]" 1 34 1 9 LYS H 1 10 CYS H 2.900 . 4.000 4.040 4.040 4.040 0.040 1 0 "[ ]" 1 35 1 9 LYS HA 1 10 CYS H 2.900 . 4.000 2.137 2.137 2.137 . 0 0 "[ ]" 1 36 1 10 CYS H 1 11 LYS H 2.900 . 4.000 2.291 2.291 2.291 . 0 0 "[ ]" 1 37 1 10 CYS HA 1 11 LYS H 2.900 . 4.000 2.943 2.943 2.943 . 0 0 "[ ]" 1 38 1 10 CYS HA 1 15 CYS QB 2.100 . 2.500 2.268 2.268 2.268 . 0 0 "[ ]" 1 39 1 10 CYS HA 1 16 LYS HA 2.900 . 4.000 3.871 3.871 3.871 . 0 0 "[ ]" 1 40 1 10 CYS HB2 1 21 CYS HA 2.900 . 4.000 4.046 4.046 4.046 0.046 1 0 "[ ]" 1 41 1 11 LYS H 1 12 ASP H 2.400 . 3.000 2.115 2.115 2.115 . 0 0 "[ ]" 1 42 1 11 LYS HA 1 12 ASP H 2.900 . 4.000 3.520 3.520 3.520 . 0 0 "[ ]" 1 43 1 11 LYS QB 1 12 ASP H 2.900 . 4.000 2.618 2.618 2.618 . 0 0 "[ ]" 1 44 1 11 LYS HA 1 16 LYS QE 2.900 . 4.000 3.559 3.559 3.559 . 0 0 "[ ]" 1 45 1 12 ASP HA 1 13 ALA H 2.100 . 2.500 2.562 2.562 2.562 0.062 1 0 "[ ]" 1 46 1 12 ASP QB 1 13 ALA H 2.900 . 4.000 2.052 2.052 2.052 . 0 0 "[ ]" 1 47 1 12 ASP QB 1 14 GLN H 2.900 . 4.000 3.178 3.178 3.178 . 0 0 "[ ]" 1 48 1 12 ASP QB 1 15 CYS QB 2.900 . 4.000 2.504 2.504 2.504 . 0 0 "[ ]" 1 49 1 13 ALA H 1 14 GLN H 2.900 . 4.000 2.665 2.665 2.665 . 0 0 "[ ]" 1 50 1 13 ALA HA 1 14 GLN H 2.900 . 4.000 3.552 3.552 3.552 . 0 0 "[ ]" 1 51 1 13 ALA MB 1 14 GLN H 2.900 . 4.000 2.152 2.152 2.152 . 0 0 "[ ]" 1 52 1 13 ALA MB 1 14 GLN HA 2.900 . 4.000 3.459 3.459 3.459 . 0 0 "[ ]" 1 53 1 13 ALA HA 1 16 LYS QB 2.900 . 4.000 2.711 2.711 2.711 . 0 0 "[ ]" 1 54 1 13 ALA HA 1 16 LYS QD 2.900 . 4.000 3.531 3.531 3.531 . 0 0 "[ ]" 1 55 1 13 ALA HA 1 16 LYS QE 2.900 . 4.000 3.242 3.242 3.242 . 0 0 "[ ]" 1 56 1 14 GLN H 1 15 CYS H 2.400 . 3.000 2.897 2.897 2.897 . 0 0 "[ ]" 1 57 1 14 GLN QB 1 15 CYS H 2.900 . 4.000 3.358 3.358 3.358 . 0 0 "[ ]" 1 58 1 14 GLN HA 1 17 HYP HG 2.900 . 4.000 3.473 3.473 3.473 . 0 0 "[ ]" 1 59 1 15 CYS QB 1 16 LYS H 2.900 . 4.000 3.149 3.149 3.149 . 0 0 "[ ]" 1 60 1 15 CYS HA 1 18 GLN QG 2.900 . 4.000 3.587 3.587 3.587 . 0 0 "[ ]" 1 61 1 16 LYS HA 1 21 CYS HB2 2.400 . 3.000 3.032 3.032 3.032 0.032 1 0 "[ ]" 1 62 1 16 LYS HA 1 21 CYS HB3 2.900 . 4.000 2.818 2.818 2.818 . 0 0 "[ ]" 1 63 1 17 HYP HA 1 18 GLN H 2.900 . 4.000 2.593 2.593 2.593 . 0 0 "[ ]" 1 64 1 17 HYP HA 1 22 ALA MB 2.900 . 4.000 3.307 3.307 3.307 . 0 0 "[ ]" 1 65 1 18 GLN H 1 19 ARG H 2.900 . 4.000 4.123 4.123 4.123 0.123 1 0 "[ ]" 1 66 1 18 GLN HA 1 19 ARG H 2.100 . 2.500 2.123 2.123 2.123 . 0 0 "[ ]" 1 67 1 18 GLN QB 1 19 ARG H 2.900 . 4.000 3.519 3.519 3.519 . 0 0 "[ ]" 1 68 1 18 GLN QG 1 19 ARG H 2.900 . 4.000 3.574 3.574 3.574 . 0 0 "[ ]" 1 69 1 18 GLN QG 1 20 CYS H 2.900 . 4.000 3.580 3.580 3.580 . 0 0 "[ ]" 1 70 1 19 ARG H 1 20 CYS H 2.400 . 3.000 2.896 2.896 2.896 . 0 0 "[ ]" 1 71 1 19 ARG HA 1 20 CYS H 2.900 . 4.000 3.452 3.452 3.452 . 0 0 "[ ]" 1 72 1 19 ARG QB 1 20 CYS H 2.900 . 4.000 3.271 3.271 3.271 . 0 0 "[ ]" 1 73 1 19 ARG HA 1 21 CYS H 2.900 . 4.000 3.391 3.391 3.391 . 0 0 "[ ]" 1 74 1 20 CYS H 1 21 CYS H 2.400 . 3.000 2.826 2.826 2.826 . 0 0 "[ ]" 1 75 1 20 CYS HA 1 21 CYS H 2.900 . 4.000 2.993 2.993 2.993 . 0 0 "[ ]" 1 76 1 21 CYS HA 1 22 ALA H 2.900 . 4.000 3.569 3.569 3.569 . 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 3 _Distance_constraint_stats_list.Viol_count 0 _Distance_constraint_stats_list.Viol_total 0.000 _Distance_constraint_stats_list.Viol_max 0.000 _Distance_constraint_stats_list.Viol_rms 0.0000 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0000 _Distance_constraint_stats_list.Viol_average_violations_only 0.0000 _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 3 CYS 0.000 0.000 . 0 "[ ]" 1 4 CYS 0.000 0.000 . 0 "[ ]" 1 10 CYS 0.000 0.000 . 0 "[ ]" 1 15 CYS 0.000 0.000 . 0 "[ ]" 1 20 CYS 0.000 0.000 . 0 "[ ]" 1 21 CYS 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 3 CYS SG 1 15 CYS SG 2.020 . 2.120 2.021 2.021 2.021 . 0 0 "[ ]" 2 2 1 4 CYS SG 1 20 CYS SG 2.020 . 2.120 2.017 2.017 2.017 . 0 0 "[ ]" 2 3 1 10 CYS SG 1 21 CYS SG 2.020 . 2.120 2.018 2.018 2.018 . 0 0 "[ ]" 2 stop_ save_
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