NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
436209 | 2k0l | 15651 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k0l save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 19 _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 0.013 _Stereo_assign_list.Total_e_high_states 149.830 _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 25 LEU QD 17 no 100.0 100.0 3.041 3.041 0.000 9 4 no 0.022 0 0 1 52 LEU QD 19 no 90.0 100.0 1.874 1.874 0.000 2 0 no 0.004 0 0 1 62 VAL QG 9 no 100.0 100.0 13.697 13.697 0.000 24 8 no 0.013 0 0 1 66 LEU QD 2 no 100.0 100.0 7.389 7.389 0.000 41 23 no 0.021 0 0 1 84 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 94 VAL QG 11 no 100.0 99.8 0.350 0.351 0.001 21 11 no 0.027 0 0 1 96 LEU QD 8 no 100.0 99.9 1.201 1.202 0.001 26 15 no 0.034 0 0 1 100 LEU QD 4 no 100.0 100.0 11.106 11.106 0.000 31 16 no 0.017 0 0 1 108 LEU QD 3 no 100.0 100.0 5.812 5.813 0.001 32 8 no 0.034 0 0 1 114 LEU QD 5 no 100.0 100.0 4.903 4.905 0.001 28 16 no 0.038 0 0 1 118 VAL QG 13 no 100.0 100.0 11.850 11.851 0.001 17 10 no 0.030 0 0 1 141 VAL QG 15 no 100.0 100.0 6.993 6.993 0.000 15 5 no 0.011 0 0 1 144 VAL QG 12 no 100.0 100.0 12.060 12.060 0.000 20 4 no 0.030 0 0 1 149 VAL QG 1 no 100.0 100.0 35.810 35.812 0.002 49 18 no 0.038 0 0 1 153 VAL QG 14 no 100.0 100.0 9.722 9.723 0.001 16 0 no 0.034 0 0 1 161 LEU QD 6 no 100.0 100.0 5.733 5.735 0.002 27 17 no 0.040 0 0 1 184 LEU QD 16 no 100.0 100.0 4.665 4.665 0.000 11 10 no 0.011 0 0 1 186 LEU QD 7 no 100.0 100.0 11.123 11.124 0.001 26 15 no 0.033 0 0 1 188 VAL QG 10 no 100.0 99.9 2.486 2.488 0.002 22 2 no 0.051 0 0 stop_ save_
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