NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
618926 | 5m9u | 34059 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5m9u save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 23 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 30.4 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 21.7 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 37.007 _Stereo_assign_list.Total_e_high_states 89.155 _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 TRP QB 11 no 100.0 100.0 0.373 0.373 0.000 6 0 no 0.000 0 0 1 3 CYS QB 10 no 100.0 100.0 1.661 1.661 0.000 6 0 no 0.012 0 0 1 4 VAL QG 9 yes 100.0 100.0 1.566 1.566 0.001 6 0 no 0.047 0 0 1 5 TYR QB 8 no 100.0 100.0 2.815 2.815 0.001 6 0 no 0.046 0 0 1 8 ARG QD 23 no 85.0 79.6 0.813 1.021 0.209 2 0 yes 1.139 2 3 1 8 ARG QG 21 no 35.0 17.8 0.014 0.081 0.066 4 0 no 0.372 0 0 1 9 ARG QB 5 no 100.0 99.9 3.575 3.578 0.003 7 0 no 0.117 0 0 1 9 ARG QG 3 no 100.0 93.3 1.229 1.316 0.088 9 0 no 0.376 0 0 1 10 VAL QG 4 yes 100.0 99.9 8.211 8.222 0.011 8 0 no 0.117 0 0 1 11 ARG QB 20 yes 100.0 99.6 0.102 0.102 0.000 4 0 no 0.066 0 0 1 13 VAL QG 18 no 100.0 53.7 8.199 15.257 7.058 5 0 yes 2.669 20 69 1 14 LEU QD 1 no 50.0 40.4 0.662 1.640 0.978 16 0 yes 2.215 10 15 1 15 VAL QG 7 yes 100.0 90.0 8.959 9.950 0.991 6 0 yes 1.480 12 16 1 16 ARG QB 17 yes 100.0 100.0 1.064 1.064 0.000 5 0 no 0.052 0 0 1 16 ARG QD 22 no 45.0 10.3 0.012 0.114 0.102 2 0 no 0.513 0 6 1 16 ARG QG 16 yes 100.0 22.4 7.895 35.217 27.322 5 0 yes 4.527 42 45 1 17 TYR QB 15 no 100.0 98.7 0.335 0.340 0.004 5 0 no 0.130 0 0 1 18 ARG QB 19 no 100.0 99.8 1.471 1.474 0.003 4 0 no 0.087 0 0 1 18 ARG QG 14 no 100.0 84.6 0.742 0.876 0.135 5 0 no 0.380 0 0 1 19 ARG QB 6 no 100.0 96.5 0.333 0.345 0.012 6 0 no 0.221 0 0 1 19 ARG QG 2 yes 100.0 94.3 0.381 0.405 0.023 9 0 no 0.270 0 0 1 20 CYS QB 13 no 100.0 100.0 0.750 0.750 0.000 5 0 no 0.019 0 0 1 21 TRP QB 12 no 100.0 100.0 0.986 0.986 0.000 5 0 no 0.000 0 0 stop_ save_
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