NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
607379 | 2rvp | 11608 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rvp save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 31 _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 10 _Stereo_assign_list.Total_e_low_states 0.597 _Stereo_assign_list.Total_e_high_states 33.642 _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 1 DT Q2' 16 no 100.0 99.2 1.923 1.938 0.016 4 0 no 0.136 0 0 1 2 DA Q2' 23 no 100.0 97.9 1.068 1.091 0.023 3 0 no 0.123 0 0 1 3 DA Q2' 22 no 100.0 100.0 2.765 2.765 0.000 3 0 no 0.020 0 0 1 4 DT Q2' 11 no 100.0 94.7 0.926 0.978 0.052 5 0 no 0.225 0 0 1 5 DA Q2' 31 no 100.0 99.3 0.049 0.049 0.000 1 0 no 0.033 0 0 1 6 DT Q2' 5 no 100.0 96.4 1.079 1.119 0.040 6 0 no 0.223 0 0 1 7 DA Q2' 4 no 100.0 87.4 0.583 0.667 0.084 6 0 no 0.234 0 0 1 7 DA Q6 27 no 100.0 100.0 0.475 0.475 0.000 2 0 no 0.008 0 0 1 8 DC Q2' 3 no 100.0 99.5 0.850 0.854 0.004 6 0 no 0.090 0 0 1 8 DC Q4 28 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 9 DT Q2' 10 no 100.0 98.2 1.835 1.869 0.034 5 0 no 0.204 0 0 1 10 DT Q2' 15 no 100.0 98.7 2.391 2.423 0.032 4 0 no 0.143 0 0 1 11 DA Q2' 14 no 100.0 100.0 0.521 0.521 0.000 4 0 no 0.000 0 0 1 12 DA Q2' 9 no 100.0 100.0 1.533 1.533 0.001 5 0 no 0.038 0 0 1 13 DT Q2' 8 no 100.0 87.6 0.555 0.634 0.079 5 0 no 0.253 0 0 1 14 DT Q2' 30 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.076 0 0 2 1 DT Q2' 13 no 100.0 96.8 2.018 2.085 0.066 4 0 no 0.233 0 0 2 2 DA Q2' 21 no 100.0 99.4 1.578 1.588 0.010 3 0 no 0.094 0 0 2 3 DA Q2' 26 no 100.0 100.0 0.124 0.124 0.000 2 0 no 0.000 0 0 2 4 DT Q2' 12 no 100.0 99.5 1.207 1.213 0.006 4 0 no 0.103 0 0 2 5 DT Q2' 29 no 100.0 100.0 0.327 0.327 0.000 1 0 no 0.000 0 0 2 6 DA Q2' 20 no 100.0 95.9 0.656 0.684 0.028 3 0 no 0.178 0 0 2 7 DA Q2' 1 no 100.0 96.9 0.560 0.578 0.018 7 0 no 0.104 0 0 2 7 DA Q6 24 no 30.0 100.0 0.000 0.000 0.000 3 2 no 0.001 0 0 2 8 DC Q2' 19 no 100.0 100.0 0.760 0.760 0.000 3 0 no 0.000 0 0 2 9 DT Q2' 7 no 100.0 98.7 0.420 0.426 0.005 5 0 no 0.101 0 0 2 10 DA Q2' 18 no 100.0 98.8 2.940 2.975 0.035 3 0 no 0.170 0 0 2 11 DT Q2' 6 no 100.0 97.0 0.650 0.670 0.020 5 0 no 0.157 0 0 2 12 DA Q2' 17 no 100.0 95.5 0.326 0.341 0.015 3 0 no 0.124 0 0 2 13 DT Q2' 2 no 100.0 99.1 2.851 2.879 0.027 6 0 no 0.123 0 0 2 14 DT Q2' 25 no 100.0 100.0 2.071 2.071 0.000 2 0 no 0.016 0 0 stop_ save_
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