NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
432339 | 2js1 | 15350 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2js1 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 70 _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 0.830 _Stereo_assign_list.Total_e_high_states 13.518 _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 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 LEU QD 2 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.177 0 0 1 7 VAL QG 12 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.127 0 0 1 14 LEU QD 18 no 80.0 98.7 0.932 0.944 0.012 7 0 no 0.246 0 0 1 16 GLN QG 40 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.212 0 0 1 22 GLN QB 67 no 0.0 0.0 0.000 0.025 0.025 2 0 no 0.415 0 0 1 24 GLU QB 17 no 85.0 85.5 0.133 0.155 0.023 7 0 no 0.378 0 0 1 24 GLU QG 70 no 100.0 99.7 1.779 1.784 0.005 1 0 no 0.271 0 0 1 25 ASP QB 24 no 100.0 97.8 1.944 1.986 0.043 5 0 no 0.334 0 0 1 26 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 VAL QG 6 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.339 0 0 1 42 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 46 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.091 0 0 1 48 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 VAL QG 5 no 0.0 0.0 0.000 0.025 0.025 10 0 no 0.342 0 0 1 52 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0 1 53 LEU QD 10 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.320 0 0 1 54 LYS QD 62 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.114 0 0 1 59 LEU QB 36 no 95.0 96.8 0.352 0.363 0.012 4 0 no 0.272 0 0 1 59 LEU QD 9 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.208 0 0 1 61 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.121 0 0 1 66 VAL QG 16 no 50.0 32.2 0.009 0.027 0.018 7 0 no 0.494 0 0 1 67 LYS QB 35 no 70.0 98.7 0.638 0.646 0.008 4 0 no 0.231 0 0 1 67 LYS QG 20 no 40.0 63.7 0.213 0.335 0.122 6 0 no 0.485 0 0 1 68 ARG QB 34 no 70.0 96.7 0.603 0.624 0.021 4 0 no 0.486 0 0 1 70 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 GLU QG 60 no 100.0 0.0 0.000 0.043 0.043 2 0 no 0.460 0 0 1 72 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0 1 73 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 73 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 74 GLU QG 33 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.419 0 0 2 2 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 4 LEU QD 1 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.278 0 0 2 7 VAL QG 11 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.138 0 0 2 14 LEU QD 15 no 65.0 97.0 0.791 0.815 0.024 7 0 no 0.299 0 0 2 16 GLN QG 32 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.162 0 0 2 22 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 24 GLU QB 14 no 90.0 89.7 0.045 0.050 0.005 7 0 no 0.320 0 0 2 24 GLU QG 69 no 100.0 99.6 1.816 1.824 0.007 1 0 no 0.358 0 0 2 25 ASP QB 23 no 100.0 98.3 1.735 1.766 0.031 5 0 no 0.292 0 0 2 26 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 26 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 33 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 37 VAL QG 4 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.301 0 0 2 42 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 46 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 2 46 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.076 0 0 2 48 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 49 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 51 VAL QG 3 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.315 0 0 2 52 VAL QG 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0 2 53 LEU QD 8 no 0.0 0.0 0.000 0.008 0.008 8 0 no 0.244 0 0 2 54 LYS QD 52 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.145 0 0 2 59 LEU QB 28 no 95.0 96.0 0.410 0.427 0.017 4 0 no 0.328 0 0 2 59 LEU QD 7 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.174 0 0 2 61 GLU QG 43 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.138 0 0 2 66 VAL QG 13 no 70.0 51.0 0.004 0.009 0.004 7 0 no 0.078 0 0 2 67 LYS QB 27 no 75.0 96.8 0.639 0.660 0.021 4 0 no 0.478 0 0 2 67 LYS QG 19 no 30.0 56.5 0.189 0.335 0.146 6 0 no 0.458 0 0 2 68 ARG QB 26 no 60.0 92.9 0.456 0.490 0.035 4 0 no 0.390 0 0 2 70 GLU QB 51 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.194 0 0 2 70 GLU QG 50 no 100.0 0.0 0.000 0.048 0.048 2 0 no 0.470 0 0 2 72 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 2 73 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 2 73 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 2 74 GLU QG 25 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.218 0 0 stop_ save_
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