NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
631266 | 6grv | 34282 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6grv save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 60 _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 0.454 _Stereo_assign_list.Total_e_high_states 83.118 _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 3 LEU QD 5 no 100.0 99.9 6.025 6.032 0.007 13 0 no 0.147 0 0 1 5 CYS QB 4 no 100.0 98.3 1.630 1.658 0.028 15 4 no 0.232 0 0 1 6 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 CYS QB 27 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.110 0 0 1 8 PRO QB 41 no 100.0 98.3 0.665 0.676 0.012 3 0 no 0.193 0 0 1 8 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 11 HIS QB 56 no 100.0 100.0 0.230 0.230 0.000 2 0 no 0.000 0 0 1 12 CYS QB 18 no 100.0 99.9 1.340 1.342 0.002 9 3 no 0.114 0 0 1 13 LYS QG 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.134 0 0 1 14 VAL QG 1 no 100.0 99.6 16.842 16.904 0.062 36 8 no 0.232 0 0 1 15 ASP QB 10 no 100.0 98.4 3.236 3.290 0.054 12 6 no 0.351 0 0 1 16 PRO QD 22 no 100.0 95.5 0.415 0.434 0.020 7 2 no 0.351 0 0 1 18 ARG QB 23 no 100.0 100.0 3.645 3.646 0.001 7 3 no 0.094 0 0 1 19 VAL QG 2 no 100.0 99.9 10.815 10.830 0.015 29 6 no 0.161 0 0 1 20 PHE QB 11 no 100.0 99.6 2.274 2.282 0.008 11 2 no 0.151 0 0 1 21 ASN QB 17 no 100.0 95.0 0.255 0.268 0.013 10 4 no 0.159 0 0 1 21 ASN QD 13 no 95.0 98.1 0.252 0.257 0.005 11 3 no 0.145 0 0 1 22 HIS QB 7 no 100.0 99.3 1.007 1.014 0.007 12 1 no 0.144 0 0 1 23 ASP QB 21 no 100.0 99.8 1.995 1.999 0.004 7 1 no 0.113 0 0 1 25 GLU QB 20 no 100.0 99.6 3.280 3.292 0.012 7 1 no 0.157 0 0 1 27 TYR QB 9 no 100.0 99.3 1.721 1.732 0.011 12 2 no 0.157 0 0 1 28 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 29 SER QB 8 no 100.0 99.1 1.919 1.937 0.018 12 2 no 0.216 0 0 1 30 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 CYS QB 3 no 100.0 99.9 4.197 4.204 0.006 16 0 no 0.102 0 0 1 34 GLU QG 25 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.170 0 0 1 35 GLN QB 40 no 100.0 100.0 0.598 0.598 0.000 3 0 no 0.000 0 0 1 35 GLN QG 37 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.182 0 0 1 36 HIS QB 6 no 100.0 99.6 3.553 3.566 0.013 12 1 no 0.173 0 0 1 37 PRO QB 59 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.147 0 0 1 37 PRO QD 36 no 100.0 100.0 0.928 0.928 0.000 4 0 no 0.030 0 0 1 37 PRO QG 29 no 100.0 100.0 1.214 1.214 0.000 5 2 no 0.057 0 0 1 38 ASN QD 16 no 100.0 98.2 1.378 1.402 0.025 10 4 no 0.375 0 0 1 39 GLY QA 19 no 100.0 99.8 1.334 1.337 0.003 7 1 no 0.143 0 0 1 40 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 PRO QB 52 no 100.0 100.0 0.617 0.617 0.000 2 0 no 0.000 0 0 1 42 CYS QB 12 no 100.0 99.9 6.168 6.175 0.007 11 3 no 0.198 0 0 1 43 PRO QB 38 no 100.0 96.6 1.368 1.416 0.048 4 3 no 0.298 0 0 1 43 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 CYS QB 15 no 100.0 96.6 0.505 0.522 0.018 10 0 no 0.263 0 0 1 49 CYS QB 14 no 100.0 99.3 0.358 0.361 0.003 10 0 no 0.098 0 0 1 50 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ASP QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0 1 60 ILE QG 48 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.211 0 0 1 62 ASN QD 47 no 100.0 100.0 0.666 0.666 0.000 2 0 no 0.024 0 0 1 63 ASN QB 31 no 85.0 99.8 1.185 1.188 0.003 4 0 no 0.139 0 0 1 63 ASN QD 46 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.180 0 0 1 64 GLN QB 30 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.160 0 0 1 65 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 PRO QD 39 no 100.0 99.9 1.051 1.053 0.001 3 0 no 0.132 0 0 stop_ save_
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