NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
616275 | 5vnt | 30289 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vnt save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 55 _Stereo_assign_list.Swap_count 12 _Stereo_assign_list.Swap_percentage 21.8 _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 7.546 _Stereo_assign_list.Total_e_high_states 553.377 _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 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 5 PRO QB 48 no 100.0 100.0 0.023 0.023 0.000 2 0 no 0.165 0 0 1 6 TYR QB 22 yes 100.0 92.4 1.223 1.324 0.100 7 4 no 0.330 0 0 1 6 TYR QD 7 no 100.0 99.4 34.673 34.878 0.206 12 3 no 0.090 0 0 1 6 TYR QE 9 no 100.0 98.0 67.040 68.410 1.370 12 6 no 0.413 0 0 1 9 LEU QB 54 no 100.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0 1 9 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.012 0 0 1 10 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 16 PRO QB 52 yes 100.0 97.5 2.634 2.701 0.066 1 0 no 0.267 0 0 1 17 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 22 VAL QG 29 no 100.0 0.0 0.000 0.109 0.109 4 0 no 0.333 0 0 1 24 ARG QB 45 yes 100.0 100.0 0.104 0.104 0.000 2 0 no 0.000 0 0 1 26 GLU QB 40 no 100.0 100.0 0.019 0.019 0.000 3 3 no 0.164 0 0 1 28 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0 1 28 TYR QD 4 no 100.0 99.7 26.665 26.743 0.078 15 3 no 0.307 0 0 1 28 TYR QE 6 no 100.0 99.6 48.892 49.068 0.176 12 0 no 0.343 0 0 1 29 LEU QB 39 no 100.0 100.0 0.063 0.063 0.000 3 2 no 0.275 0 0 1 29 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 32 GLU QB 36 yes 100.0 100.0 0.909 0.909 0.000 3 0 no 0.000 0 0 1 32 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 PHE QB 12 no 100.0 97.5 1.525 1.564 0.039 11 3 no 0.261 0 0 1 34 PHE QD 3 no 100.0 99.6 45.783 45.976 0.193 18 7 no 0.275 0 0 1 34 PHE QE 10 no 100.0 96.9 53.112 54.812 1.700 12 7 no 0.228 0 0 1 35 LYS QB 19 yes 100.0 94.0 1.343 1.428 0.086 7 2 no 0.245 0 0 1 37 LYS QB 21 yes 100.0 94.0 3.611 3.841 0.230 7 3 no 0.381 0 0 1 38 PHE QB 14 no 100.0 98.7 3.084 3.124 0.040 10 3 no 0.219 0 0 1 38 PHE QD 2 no 100.0 99.3 66.370 66.821 0.452 21 12 no 0.385 0 0 1 38 PHE QE 5 no 100.0 100.0 42.490 42.509 0.019 14 8 no 0.164 0 0 1 40 MET QB 31 yes 100.0 98.5 1.672 1.698 0.026 4 2 no 0.228 0 0 1 42 LYS QB 38 no 40.0 31.8 0.009 0.030 0.020 3 1 no 0.247 0 0 1 45 PHE QB 11 no 100.0 99.2 5.231 5.275 0.044 11 3 no 0.240 0 0 1 46 TYR QD 43 no 100.0 100.0 12.032 12.032 0.000 2 0 no 0.000 0 0 1 46 TYR QE 30 no 100.0 99.6 15.510 15.567 0.057 4 1 no 0.312 0 0 1 49 PRO QB 26 yes 100.0 99.5 2.224 2.236 0.012 5 0 no 0.118 0 0 1 49 PRO QG 24 yes 100.0 99.4 2.862 2.880 0.018 6 0 no 0.154 0 0 1 51 TRP QB 42 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0 1 52 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 ASN QB 20 no 100.0 100.0 0.094 0.094 0.000 7 3 no 0.289 0 0 1 54 ASN QD 33 no 100.0 0.0 0.000 0.022 0.022 4 4 no 0.269 0 0 1 55 LYS QB 35 no 100.0 100.0 0.089 0.089 0.000 3 0 no 0.299 0 0 1 55 LYS QG 34 yes 100.0 99.6 1.041 1.044 0.004 3 0 no 0.070 0 0 1 56 PHE QB 17 no 100.0 99.3 5.639 5.679 0.039 8 4 no 0.219 0 0 1 56 PHE QD 16 no 100.0 100.0 37.964 37.969 0.004 10 4 no 0.060 0 0 1 57 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 58 MET QG 37 yes 100.0 95.3 2.106 2.209 0.104 3 1 no 0.346 0 0 1 60 VAL QG 1 no 100.0 97.2 6.836 7.036 0.199 24 9 no 0.326 0 0 1 61 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 62 LEU QB 27 yes 100.0 98.0 3.760 3.835 0.076 5 3 no 0.310 0 0 1 62 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 63 PHE QB 15 no 100.0 98.9 1.000 1.012 0.011 10 4 no 0.089 0 0 1 63 PHE QD 13 no 100.0 93.3 28.159 30.186 2.027 11 4 no 0.061 0 0 1 63 PHE QE 23 no 100.0 99.9 20.024 20.043 0.019 7 5 no 0.135 0 0 stop_ save_
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