NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
425692 | 2gow | 7095 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gow save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 74 _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 0.299 _Stereo_assign_list.Total_e_high_states 82.290 _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 13 VAL QG 7 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.084 0 0 1 14 PRO QB 57 no 100.0 99.9 1.309 1.310 0.001 4 0 no 0.067 0 0 1 14 PRO QD 17 no 100.0 99.9 0.202 0.202 0.000 12 4 no 0.045 0 0 1 16 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 MET QG 6 no 100.0 99.8 1.460 1.464 0.004 17 5 no 0.158 0 0 1 18 ILE QG 29 no 95.0 89.8 0.050 0.055 0.006 9 2 no 0.124 0 0 1 19 ASN QB 10 no 100.0 97.0 0.242 0.250 0.008 15 4 no 0.145 0 0 1 19 ASN QD 11 no 100.0 99.5 1.992 2.002 0.010 15 8 no 0.206 0 0 1 20 LEU QB 41 no 100.0 100.0 0.262 0.262 0.000 7 2 no 0.000 0 0 1 20 LEU QD 1 no 100.0 99.9 23.795 23.819 0.024 30 7 no 0.174 0 0 1 22 LEU QB 31 no 100.0 98.3 2.494 2.539 0.044 9 4 no 0.267 0 0 1 22 LEU QD 2 no 100.0 99.8 10.096 10.114 0.019 25 5 no 0.197 0 0 1 23 ILE QG 34 no 20.0 73.7 0.006 0.009 0.002 8 0 no 0.083 0 0 1 25 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLY QA 74 no 75.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0 1 31 GLU QB 51 no 100.0 99.8 2.106 2.111 0.005 5 3 no 0.206 0 0 1 31 GLU QG 23 no 100.0 92.3 0.089 0.097 0.007 10 3 no 0.132 0 0 1 32 PHE QB 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.040 0 0 1 33 LEU QB 16 no 100.0 99.7 0.782 0.785 0.002 12 3 no 0.160 0 0 1 33 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.045 0 0 1 34 PHE QB 13 no 100.0 100.0 2.273 2.273 0.000 13 2 no 0.000 0 0 1 35 SER QB 33 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.068 0 0 1 36 PRO QB 35 no 100.0 99.8 2.526 2.530 0.004 8 1 no 0.093 0 0 1 36 PRO QD 8 no 100.0 99.9 3.139 3.142 0.003 15 0 no 0.074 0 0 1 36 PRO QG 58 no 100.0 100.0 0.880 0.880 0.000 4 1 no 0.032 0 0 1 37 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.042 0 0 1 39 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0 1 41 SER QB 67 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.152 0 0 1 42 ASP QB 37 no 100.0 99.8 1.021 1.023 0.002 7 0 no 0.097 0 0 1 43 ILE QG 15 no 100.0 100.0 0.215 0.215 0.000 12 3 no 0.000 0 0 1 45 LYS QB 40 no 100.0 99.6 0.860 0.863 0.003 7 2 no 0.123 0 0 1 46 HIS QB 39 no 100.0 100.0 0.759 0.759 0.000 7 2 no 0.000 0 0 1 47 VAL QG 3 no 100.0 99.4 4.970 4.998 0.028 19 2 no 0.221 0 0 1 52 PRO QD 45 no 100.0 99.5 0.989 0.994 0.005 6 1 no 0.130 0 0 1 52 PRO QG 30 no 100.0 99.9 3.467 3.471 0.003 9 3 no 0.123 0 0 1 58 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 PRO QB 73 no 55.0 61.8 0.009 0.014 0.005 1 0 no 0.162 0 0 1 68 LEU QB 59 no 100.0 100.0 0.564 0.564 0.000 3 0 no 0.017 0 0 1 68 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 ILE QG 20 no 100.0 99.1 0.474 0.478 0.004 11 2 no 0.090 0 0 1 70 TYR QB 25 no 100.0 100.0 0.257 0.257 0.000 10 5 no 0.000 0 0 1 71 GLN QB 44 no 80.0 78.2 0.014 0.018 0.004 6 1 no 0.116 0 0 1 71 GLN QG 38 no 60.0 29.7 0.019 0.064 0.045 7 1 no 0.301 0 0 1 74 PHE QB 28 no 100.0 99.7 1.317 1.322 0.004 9 0 no 0.109 0 0 1 75 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 76 HIS QB 9 no 60.0 99.9 0.095 0.095 0.000 15 2 no 0.030 0 0 1 78 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 VAL QG 22 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.119 0 0 1 81 LEU QB 27 no 100.0 100.0 1.847 1.847 0.000 9 0 no 0.000 0 0 1 84 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 84 LEU QD 5 no 100.0 99.4 0.792 0.797 0.005 18 3 no 0.099 0 0 1 85 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.048 0 0 1 86 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 87 PRO QB 72 no 55.0 100.0 0.079 0.079 0.000 1 0 no 0.000 0 0 1 87 PRO QD 18 no 45.0 99.6 0.385 0.387 0.002 12 6 no 0.097 0 0 1 88 PHE QB 36 no 75.0 97.1 0.038 0.039 0.001 7 0 no 0.101 0 0 1 89 GLY QA 46 no 100.0 100.0 0.007 0.007 0.000 6 2 no 0.000 0 0 1 90 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 90 LYS QD 53 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.150 0 0 1 93 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 94 MET QB 19 no 100.0 100.0 0.458 0.458 0.000 11 2 no 0.038 0 0 1 94 MET QG 4 no 100.0 99.9 1.072 1.073 0.001 19 4 no 0.057 0 0 1 95 HIS QB 12 no 100.0 99.5 2.823 2.838 0.015 14 1 no 0.159 0 0 1 96 LEU QB 43 no 100.0 100.0 0.967 0.967 0.000 6 1 no 0.000 0 0 1 96 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 VAL QG 14 no 100.0 99.8 2.962 2.967 0.005 12 1 no 0.119 0 0 1 99 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 PRO QD 21 no 100.0 98.7 0.134 0.135 0.002 10 0 no 0.158 0 0 1 105 PRO QB 71 no 100.0 99.9 1.693 1.695 0.002 1 0 no 0.125 0 0 1 105 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 GLN QB 60 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.163 0 0 stop_ save_
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