NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
623830 | 6bet | 30362 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6bet 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 45 _Distance_constraint_stats_list.Viol_count 283 _Distance_constraint_stats_list.Viol_total 1745.123 _Distance_constraint_stats_list.Viol_max 0.990 _Distance_constraint_stats_list.Viol_rms 0.1945 _Distance_constraint_stats_list.Viol_average_all_restraints 0.0970 _Distance_constraint_stats_list.Viol_average_violations_only 0.3083 _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 HIS 6.961 0.528 9 2 "[ . -+1 . 2]" 1 4 CYS 4.316 0.369 11 0 "[ . 1 . 2]" 1 5 ILE 27.939 0.990 8 18 "[****.**+** -********]" 1 6 PRO 22.128 0.990 8 18 "[****.**+** -********]" 1 7 DPR 23.598 0.849 4 17 "[***+*****1*****- * *]" 1 8 GLU 21.116 0.849 4 13 "[*-*+* * *1** *** *2]" 1 10 VAL 11.970 0.814 16 3 "[ . - 1* .+ 2]" 1 11 CYS 12.197 0.814 16 4 "[ . - 1* .+ * 2]" 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 HIS QB 1 1 HIS HD2 4.500 2.900 6.100 2.599 2.372 2.816 0.528 9 1 "[ . +1 . 2]" 1 2 1 1 HIS QB 1 10 VAL QG 4.500 2.900 6.100 4.911 2.472 6.607 0.507 8 1 "[ . + 1 . 2]" 1 3 1 4 CYS H 1 4 CYS HA 4.500 2.900 6.100 2.912 2.803 3.003 0.097 8 0 "[ . 1 . 2]" 1 4 1 4 CYS H 1 4 CYS HB2 4.500 2.900 6.100 3.172 2.770 3.512 0.130 14 0 "[ . 1 . 2]" 1 5 1 4 CYS H 1 4 CYS HB3 4.500 2.900 6.100 2.951 2.576 3.193 0.324 13 0 "[ . 1 . 2]" 1 6 1 4 CYS H 1 5 ILE MD 4.500 2.900 6.100 4.869 3.611 6.005 . 0 0 "[ . 1 . 2]" 1 7 1 4 CYS HA 1 5 ILE H 3.500 2.300 4.700 2.161 1.931 2.514 0.369 11 0 "[ . 1 . 2]" 1 8 1 4 CYS HB2 1 5 ILE H 4.500 2.900 6.100 4.152 3.741 4.561 . 0 0 "[ . 1 . 2]" 1 9 1 4 CYS HB3 1 5 ILE H 4.500 2.900 6.100 3.915 3.052 4.335 . 0 0 "[ . 1 . 2]" 1 10 1 5 ILE H 1 5 ILE HA 4.500 2.900 6.100 2.970 2.920 3.018 . 0 0 "[ . 1 . 2]" 1 11 1 5 ILE H 1 5 ILE HB 3.500 2.300 4.700 2.794 2.471 3.716 . 0 0 "[ . 1 . 2]" 1 12 1 5 ILE H 1 5 ILE MD 4.500 2.900 6.100 3.861 2.511 4.645 0.389 13 0 "[ . 1 . 2]" 1 13 1 5 ILE H 1 5 ILE QG 4.500 2.900 6.100 3.206 2.273 4.326 0.627 4 1 "[ +. 1 . 2]" 1 14 1 5 ILE H 1 5 ILE MG 4.500 2.900 6.100 3.500 2.336 3.995 0.564 16 2 "[ . 1 .+- 2]" 1 15 1 5 ILE H 1 10 VAL H 4.500 2.900 6.100 4.121 3.199 5.719 . 0 0 "[ . 1 . 2]" 1 16 1 5 ILE H 1 10 VAL QG 4.500 2.900 6.100 4.311 3.300 5.428 . 0 0 "[ . 1 . 2]" 1 17 1 5 ILE H 1 11 CYS HA 4.500 2.900 6.100 3.213 2.933 3.737 . 0 0 "[ . 1 . 2]" 1 18 1 5 ILE HA 1 6 PRO HD2 4.500 2.900 6.100 2.492 1.910 3.018 0.990 8 9 "[* *. -+ * * *** 2]" 1 19 1 5 ILE HA 1 6 PRO HD3 4.500 2.900 6.100 2.427 1.931 2.912 0.969 2 9 "[ +* .* *1 - *. ***]" 1 20 1 5 ILE MG 1 6 PRO HD2 4.500 2.900 6.100 3.502 2.299 5.190 0.601 2 2 "[ + -. 1 . 2]" 1 21 1 5 ILE MG 1 6 PRO HD3 4.500 2.900 6.100 4.089 2.858 4.887 0.042 2 0 "[ . 1 . 2]" 1 22 1 5 ILE MG 1 8 GLU H 4.500 2.900 6.100 4.208 3.076 5.702 . 0 0 "[ . 1 . 2]" 1 23 1 6 PRO HA 1 6 PRO HB3 3.500 2.300 4.700 2.301 2.093 2.468 0.207 10 0 "[ . 1 . 2]" 1 24 1 6 PRO HA 1 6 PRO HD3 4.500 2.900 6.100 3.585 3.153 3.984 . 0 0 "[ . 1 . 2]" 1 25 1 6 PRO HA 1 6 PRO HG2 4.500 2.900 6.100 3.933 3.767 4.225 . 0 0 "[ . 1 . 2]" 1 26 1 6 PRO HA 1 7 DPR HD2 3.500 2.300 4.700 2.314 2.071 2.815 0.229 12 0 "[ . 1 . 2]" 1 27 1 6 PRO HA 1 8 GLU H 4.500 2.900 6.100 5.181 3.646 6.353 0.253 15 0 "[ . 1 . 2]" 1 28 1 7 DPR HA 1 8 GLU H 4.500 2.900 6.100 2.491 2.051 3.269 0.849 4 11 "[*-*+* * *1** *.* 2]" 1 29 1 7 DPR HB2 1 7 DPR HD2 4.500 2.900 6.100 3.863 2.589 4.289 0.311 17 0 "[ . 1 . 2]" 1 30 1 7 DPR HD2 1 7 DPR HG2 4.500 2.900 6.100 2.286 2.066 2.474 0.834 15 16 "[* *******1****+- * *]" 1 31 1 7 DPR HD2 1 8 GLU H 4.500 2.900 6.100 4.811 3.179 5.665 . 0 0 "[ . 1 . 2]" 1 32 1 8 GLU H 1 8 GLU HA 3.500 2.300 4.700 2.884 2.691 3.022 . 0 0 "[ . 1 . 2]" 1 33 1 8 GLU H 1 8 GLU HB2 4.500 2.900 6.100 2.713 2.068 4.064 0.832 15 2 "[ . 1 + -2]" 1 34 1 8 GLU H 1 8 GLU HB3 4.500 2.900 6.100 3.067 2.287 3.890 0.613 9 2 "[ - . +1 . 2]" 1 35 1 8 GLU H 1 8 GLU QG 4.500 2.900 6.100 3.490 2.531 4.158 0.369 7 0 "[ . 1 . 2]" 1 36 1 10 VAL H 1 10 VAL HA 4.500 2.900 6.100 2.921 2.719 3.013 0.181 5 0 "[ . 1 . 2]" 1 37 1 10 VAL H 1 10 VAL HB 4.500 2.900 6.100 3.640 2.547 3.992 0.353 16 0 "[ . 1 . 2]" 1 38 1 10 VAL HA 1 10 VAL QG 3.500 2.300 4.700 2.221 1.970 2.450 0.330 1 0 "[ . 1 . 2]" 1 39 1 10 VAL HA 1 11 CYS H 3.500 2.300 4.700 2.250 2.011 2.505 0.289 16 0 "[ . 1 . 2]" 1 40 1 10 VAL HB 1 11 CYS H 4.500 2.900 6.100 2.760 2.384 3.730 0.516 8 1 "[ . + 1 . 2]" 1 41 1 10 VAL QG 1 11 CYS H 4.500 2.900 6.100 3.170 2.086 3.537 0.814 16 2 "[ . 1- .+ 2]" 1 42 1 10 VAL QG 1 11 CYS HB3 4.500 2.900 6.100 5.140 4.142 5.628 . 0 0 "[ . 1 . 2]" 1 43 1 11 CYS H 1 11 CYS HA 4.500 2.900 6.100 2.946 2.813 3.031 0.087 17 0 "[ . 1 . 2]" 1 44 1 11 CYS H 1 11 CYS HB2 4.500 2.900 6.100 2.945 2.482 3.382 0.418 18 0 "[ . 1 . 2]" 1 45 1 11 CYS H 1 11 CYS HB3 4.500 2.900 6.100 2.987 2.375 3.806 0.525 18 1 "[ . 1 . + 2]" 1 stop_ save_
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