NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
423811 | 2fgx | 6929 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fgx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 26 _Stereo_assign_list.Swap_count 12 _Stereo_assign_list.Swap_percentage 46.2 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 7.7 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 10.047 _Stereo_assign_list.Total_e_high_states 147.928 _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 26 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 27 VAL QG 19 no 50.0 97.5 0.031 0.032 0.001 12 0 no 0.104 0 0 1 32 LEU QD 3 no 100.0 91.7 16.565 18.061 1.496 28 9 no 0.086 0 0 1 33 VAL QG 1 yes 95.0 45.5 3.339 7.334 3.995 31 8 no 0.213 0 0 1 34 VAL QG 15 yes 100.0 99.5 4.680 4.705 0.026 19 1 no 0.213 0 0 1 36 GLY QA 21 no 85.0 99.9 0.713 0.714 0.001 11 3 no 0.000 0 0 1 42 LEU QD 13 no 100.0 100.0 6.085 6.088 0.002 21 8 no 0.140 0 0 1 52 VAL QG 10 yes 100.0 100.0 18.550 18.550 0.001 23 0 no 0.059 0 0 1 53 LEU QD 17 no 100.0 44.9 1.638 3.651 2.012 16 6 yes 1.444 20 21 1 54 GLN QE 18 no 90.0 98.8 0.176 0.179 0.002 14 5 no 0.099 0 0 1 61 LEU QD 2 yes 100.0 100.0 14.398 14.401 0.003 29 7 no 0.102 0 0 1 63 VAL QG 11 no 100.0 100.0 9.317 9.317 0.000 22 1 no 0.023 0 0 1 65 ASN QD 22 no 60.0 99.3 0.327 0.330 0.002 10 6 no 0.155 0 0 1 69 ASN QD 23 no 35.0 83.1 0.002 0.002 0.000 7 4 no 0.055 0 0 1 72 LEU QD 14 yes 100.0 100.0 2.135 2.135 0.000 20 6 no 0.042 0 0 1 75 LEU QD 16 no 100.0 100.0 2.621 2.621 0.000 18 4 no 0.000 0 0 1 77 ASN QD 24 no 95.0 99.1 0.004 0.004 0.000 5 3 no 0.295 0 0 1 80 VAL QG 9 yes 100.0 83.2 1.206 1.449 0.243 25 6 yes 1.304 2 3 1 82 VAL QG 4 yes 100.0 98.4 3.967 4.033 0.066 27 4 no 0.334 0 0 1 83 LEU QD 6 yes 100.0 88.7 14.883 16.789 1.905 27 9 no 0.233 0 0 1 86 VAL QG 8 yes 100.0 99.7 17.521 17.582 0.061 25 5 no 0.353 0 0 1 87 ASN QD 25 no 50.0 99.6 0.393 0.394 0.002 4 3 no 0.093 0 0 1 92 LEU QD 7 yes 100.0 99.3 7.662 7.717 0.055 26 7 no 0.333 0 0 1 97 LEU QD 5 yes 100.0 99.8 5.895 5.909 0.014 27 7 no 0.138 0 0 1 101 VAL QG 12 yes 100.0 99.0 5.575 5.629 0.054 22 3 no 0.326 0 0 1 103 GLY QA 20 no 70.0 64.7 0.195 0.301 0.106 12 1 no 0.399 0 0 stop_ save_
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