NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
383211 | 1jw2 | 5166 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jw2 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 10 _Stereo_assign_list.Total_e_low_states 0.187 _Stereo_assign_list.Total_e_high_states 53.555 _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 5 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 LEU QB 17 no 90.0 100.0 1.785 1.785 0.000 13 7 no 0.005 0 0 1 6 LEU QD 9 no 90.0 100.0 5.537 5.539 0.003 16 9 no 0.141 0 0 1 8 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0 1 8 LYS QG 26 no 40.0 100.0 0.028 0.028 0.000 10 3 no 0.000 0 0 1 10 ASP QB 8 no 30.0 96.5 0.027 0.028 0.001 16 8 no 0.076 0 0 1 11 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.016 0 0 1 12 LEU QB 20 no 10.0 92.5 0.000 0.000 0.000 12 4 no 0.008 0 0 1 12 LEU QD 19 no 40.0 100.0 0.751 0.751 0.000 12 4 no 0.014 0 0 1 13 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 13 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0 1 14 ARG QB 46 no 50.0 100.0 0.162 0.162 0.000 6 0 no 0.005 0 0 1 14 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0 1 15 LEU QD 2 no 100.0 100.0 8.698 8.698 0.000 24 7 no 0.026 0 0 1 17 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 18 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.041 0 0 1 19 GLN QG 49 no 20.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0 1 21 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 24 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.026 0 0 1 24 LEU QD 7 no 100.0 99.9 4.369 4.373 0.004 16 7 no 0.108 0 0 1 25 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.019 0 0 1 25 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0 1 26 ARG QB 45 no 100.0 99.9 0.469 0.470 0.000 6 0 no 0.027 0 0 1 26 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 27 VAL QG 11 no 100.0 99.1 0.816 0.823 0.007 15 2 no 0.200 0 0 1 28 ILE QG 44 no 20.0 99.9 0.264 0.265 0.000 6 0 no 0.025 0 0 1 30 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 ASN QB 38 no 100.0 91.8 0.001 0.002 0.000 8 4 no 0.119 0 0 1 33 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 34 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 LEU QB 6 no 100.0 0.0 0.000 0.067 0.067 16 6 no 0.277 0 0 1 35 LEU QD 1 no 100.0 94.8 1.263 1.332 0.069 27 10 no 0.237 0 0 1 36 SER QB 50 no 70.0 100.0 0.032 0.032 0.000 4 0 no 0.000 0 0 1 40 LEU QB 21 no 100.0 85.4 0.013 0.015 0.002 11 2 no 0.133 0 0 1 40 LEU QD 3 no 100.0 100.0 5.031 5.031 0.000 21 3 no 0.028 0 0 1 42 VAL QG 12 no 100.0 100.0 8.006 8.007 0.002 13 0 no 0.059 0 0 1 43 PHE QB 13 no 40.0 100.0 0.004 0.004 0.000 13 3 no 0.002 0 0 1 44 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0 1 48 ASP QB 54 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.051 0 0 1 49 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0 1 51 LEU QB 14 no 0.0 0.0 0.000 0.002 0.002 13 4 no 0.110 0 0 1 51 LEU QD 16 no 90.0 99.4 1.143 1.150 0.007 13 5 no 0.208 0 0 1 53 GLU QB 47 no 80.0 99.7 0.328 0.329 0.001 6 1 no 0.066 0 0 1 54 LEU QB 27 no 40.0 99.8 0.115 0.116 0.000 10 5 no 0.043 0 0 1 54 LEU QD 23 no 90.0 100.0 0.885 0.885 0.000 11 4 no 0.021 0 0 1 56 MET QG 33 no 60.0 99.5 0.277 0.278 0.001 8 1 no 0.117 0 0 1 57 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0 1 57 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0 1 58 LYS QB 43 no 100.0 99.9 1.000 1.001 0.001 6 0 no 0.061 0 0 1 59 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0 1 59 LEU QD 5 no 100.0 99.8 2.963 2.969 0.006 16 6 no 0.122 0 0 1 60 TYR QB 31 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.145 0 0 1 61 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 62 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 ILE QG 10 no 100.0 99.9 3.850 3.852 0.002 15 0 no 0.080 0 0 1 64 PRO QD 25 no 100.0 14.8 0.000 0.000 0.000 10 3 no 0.017 0 0 1 67 VAL QG 4 no 100.0 100.0 5.544 5.544 0.000 20 3 no 0.019 0 0 1 68 TRP QB 28 no 100.0 0.0 0.000 0.003 0.003 9 0 no 0.110 0 0 1 71 ILE QG 30 no 20.0 85.0 0.006 0.007 0.001 8 0 no 0.100 0 0 stop_ save_
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