NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
443684 | 2kfe | 16178 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kfe save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 23 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.326 _Stereo_assign_list.Total_e_high_states 23.800 _Stereo_assign_list.Crit_abs_e_diff 0.100 _Stereo_assign_list.Crit_rel_e_diff 0.000 _Stereo_assign_list.Crit_mdls_favor_pct 75.0 _Stereo_assign_list.Crit_sing_mdl_viol 1.000 _Stereo_assign_list.Crit_multi_mdl_viol 0.500 _Stereo_assign_list.Crit_multi_mdl_pct 50.0 _Stereo_assign_list.Details ; Description of the tags in this list: * 1 * NMR-STAR 3 administrative tag * 2 * NMR-STAR 3 administrative tag * 3 * NMR-STAR 3 administrative tag * 4 * Number of triplets (atom-group pair and pseudo) * 5 * Number of triplets that were swapped * 6 * Percentage of triplets that were swapped * 7 * Number of deassigned triplets * 8 * Percentage of deassigned triplets * 9 * Number of models in ensemble * 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2) * 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2) * 12 * Item 9-8 * 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2) * 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2) * 15 * Criterium for swapping assignment on the percentage of models favoring a swap * 16 * Criterium for deassignment on a single model violation (Ang.) * 17 * Criterium for deassignment on a multiple model violation (Ang.) * 18 * Criterium for deassignment on a percentage of models * 19 * this tag Description of the tags in the table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Name of pseudoatom representing the triplet * 5 * Ordinal number of assignment (1 is assigned first) * 6 * 'yes' if assignment state is swapped with respect to restraint file * 7 * Percentage of models in which the assignment with the lowest overall energy is favoured * 8 * Percentage of difference between lowest and highest overall energy with respect to the highest overall energy * 9 * Difference between lowest and highest overall energy * 10 * Energy of the highest overall energy state (Ang.**2) * 11 * Energy of the lowest overall energy state (Ang.**2) * 12 * Number of restraints involved with the triplet. The highest ranking triplet on this number, is assigned first * 13 * Number of restraints involved with the triplet that are ambiguous besides the ambiguity from this triplet * 14 * 'yes' if restraints included in this triplet are deassigned * 15 * Maximum unaveraged violation before deassignment (Ang.) * 16 * Number of violated restraints above threshold for a single model before deassignment (given by Single_mdl_crit_count) * 17 * Number of violated restraints above threshold for a multiple models before deassignment (given by Multi_mdl_crit_count) * 18 * NMR-STAR 3.0 administrative tag * 19 * NMR-STAR 3.0 administrative tag ; loop_ _Stereo_assign.Entity_assembly_ID _Stereo_assign.Comp_index_ID _Stereo_assign.Comp_ID _Stereo_assign.Pseudo_Atom_ID _Stereo_assign.Num _Stereo_assign.Swapped _Stereo_assign.Models_favoring_pct _Stereo_assign.Energy_difference_pct _Stereo_assign.Energy_difference _Stereo_assign.Energy_high_state _Stereo_assign.Energy_low_state _Stereo_assign.Constraint_count _Stereo_assign.Constraint_ambi_count _Stereo_assign.Deassigned _Stereo_assign.Violation_max _Stereo_assign.Single_mdl_crit_count _Stereo_assign.Multi_mdl_crit_count 1 2 ARG QB 11 no 100.0 99.3 1.410 1.420 0.010 6 0 no 0.092 0 0 1 2 ARG QG 15 no 100.0 100.0 2.170 2.170 0.000 5 0 no 0.007 0 0 1 4 ARG QB 14 no 100.0 99.6 3.405 3.420 0.015 5 0 no 0.137 0 0 1 4 ARG QG 10 no 100.0 97.1 0.276 0.285 0.008 6 0 no 0.081 0 0 1 7 MET QB 21 no 100.0 17.9 0.002 0.011 0.009 2 0 no 0.097 0 0 1 7 MET QG 9 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.019 0 0 1 8 SER QB 18 no 100.0 5.7 0.003 0.045 0.042 3 0 no 0.147 0 0 1 9 ASN QB 6 no 100.0 98.1 1.819 1.855 0.036 9 3 no 0.136 0 0 1 9 ASN QD 5 no 100.0 98.8 1.295 1.311 0.016 9 3 no 0.128 0 0 1 10 LEU QB 3 no 100.0 84.3 0.016 0.019 0.003 9 0 no 0.164 0 0 1 11 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 GLU QB 13 no 100.0 99.0 0.811 0.819 0.008 5 0 no 0.102 0 0 1 12 GLU QG 12 no 100.0 96.8 1.383 1.428 0.045 5 0 no 0.168 0 0 1 13 LYS QB 8 no 100.0 97.3 2.391 2.457 0.066 7 0 no 0.201 0 0 1 13 LYS QD 20 no 70.0 100.0 0.214 0.214 0.000 2 0 no 0.014 0 0 1 15 SER QB 23 no 100.0 100.0 0.858 0.858 0.000 1 0 no 0.000 0 0 1 17 VAL QG 1 no 100.0 99.7 0.363 0.364 0.001 23 4 no 0.062 0 0 1 18 LYS QG 19 no 35.0 99.0 0.010 0.010 0.000 2 0 no 0.027 0 0 1 20 LYS QG 17 no 50.0 99.8 0.497 0.498 0.001 3 0 no 0.054 0 0 1 21 MET QG 2 no 100.0 98.8 3.427 3.470 0.043 10 4 no 0.180 0 0 1 23 ASN QB 4 no 100.0 39.5 0.015 0.037 0.022 9 3 no 0.116 0 0 1 23 ASN QD 7 no 100.0 100.0 3.109 3.109 0.000 8 3 no 0.000 0 0 1 24 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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