NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
587969 | 2mpe | 19042 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mpe save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 134 _Stereo_assign_list.Swap_count 39 _Stereo_assign_list.Swap_percentage 29.1 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 0.7 _Stereo_assign_list.Model_count 15 _Stereo_assign_list.Total_e_low_states 3.340 _Stereo_assign_list.Total_e_high_states 105.997 _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 MET QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 3 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 5 MET QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 6 SER QB 85 no 93.3 8.4 0.000 0.002 0.002 5 3 no 0.172 0 0 1 7 PRO QB 73 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.166 0 0 1 7 PRO QD 111 no 6.7 28.5 0.001 0.003 0.002 2 1 no 0.172 0 0 1 7 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 8 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 11 ARG QB 90 yes 100.0 100.0 0.295 0.295 0.000 4 0 no 0.000 0 0 1 12 ARG QB 67 yes 80.0 96.1 0.977 1.017 0.040 7 1 no 0.496 0 0 1 12 ARG QG 134 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.002 0 0 1 13 PHE QB 20 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.065 0 0 1 14 ASP QB 53 no 100.0 100.0 0.039 0.039 0.000 8 0 no 0.213 0 0 1 16 GLU QB 48 yes 100.0 100.0 0.209 0.209 0.000 9 3 no 0.000 0 0 1 16 GLU QG 76 yes 100.0 95.1 0.620 0.651 0.032 6 3 no 0.341 0 0 1 17 PHE QB 16 yes 100.0 100.0 0.127 0.127 0.000 13 0 no 0.000 0 0 1 19 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 PRO QG 82 yes 100.0 100.0 0.988 0.988 0.000 5 1 no 0.014 0 0 1 20 ARG QB 127 no 6.7 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0 1 21 ILE QG 109 yes 100.0 100.0 0.731 0.731 0.000 2 0 no 0.000 0 0 1 25 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 27 ASP QB 81 yes 100.0 100.0 0.323 0.323 0.000 5 0 no 0.000 0 0 1 28 LEU QB 58 no 86.7 83.7 0.019 0.023 0.004 8 3 no 0.189 0 0 1 28 LEU QD 26 no 40.0 8.3 0.003 0.037 0.034 12 4 no 0.292 0 0 1 29 LEU QB 62 yes 100.0 100.0 0.834 0.834 0.000 7 0 no 0.005 0 0 1 29 LEU QD 94 no 20.0 99.9 0.031 0.031 0.000 4 3 no 0.021 0 0 1 30 ASN QB 50 yes 100.0 100.0 0.105 0.105 0.000 9 5 no 0.000 0 0 1 30 ASN QD 91 no 6.7 100.0 0.010 0.010 0.000 4 2 no 0.000 0 0 1 31 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 32 ARG QB 61 yes 100.0 100.0 0.594 0.594 0.000 7 0 no 0.034 0 0 1 32 ARG QG 70 no 6.7 93.7 0.011 0.012 0.001 7 3 no 0.067 0 0 1 34 HIS QB 66 yes 100.0 100.0 0.164 0.164 0.000 7 1 no 0.000 0 0 1 36 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 VAL QG 42 no 100.0 69.2 0.430 0.622 0.191 9 1 no 0.000 0 0 1 38 VAL QG 12 no 100.0 99.8 0.822 0.823 0.001 15 3 no 0.136 0 0 1 39 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 TYR QB 28 no 100.0 100.0 0.005 0.005 0.000 11 0 no 0.257 0 0 1 41 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 42 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 44 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 45 HIS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 PRO QB 47 no 100.0 100.0 0.001 0.001 0.000 9 3 no 0.102 0 0 1 46 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0 1 48 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 48 GLN QE 46 no 6.7 94.4 0.033 0.035 0.002 9 3 no 0.136 0 0 1 48 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 49 VAL QG 17 no 100.0 100.0 8.239 8.239 0.000 13 1 no 0.019 0 0 1 50 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 50 ARG QG 133 yes 100.0 100.0 0.329 0.329 0.000 1 1 no 0.000 0 0 1 51 ILE QG 56 yes 100.0 100.0 0.784 0.784 0.000 8 1 no 0.019 0 0 1 52 VAL QG 15 no 100.0 96.7 12.339 12.762 0.423 14 5 no 0.000 0 0 1 54 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 54 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 54 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 55 HIS QB 121 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0 1 57 GLU QB 120 yes 93.3 81.0 0.105 0.130 0.025 1 0 no 0.450 0 0 1 60 ARG QB 69 no 53.3 62.2 0.034 0.054 0.020 7 2 no 0.321 0 0 1 60 ARG QG 112 no 53.3 62.3 0.034 0.054 0.020 2 2 no 0.321 0 0 1 61 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 TYR QB 10 no 100.0 100.0 0.069 0.069 0.000 16 0 no 0.425 0 0 1 64 HIS QB 60 yes 100.0 100.0 0.111 0.111 0.000 7 0 no 0.000 0 0 1 66 LEU QB 32 yes 100.0 100.0 0.295 0.295 0.000 10 1 no 0.000 0 0 1 66 LEU QD 68 no 46.7 100.0 0.151 0.151 0.000 7 2 no 0.021 0 0 1 67 ASN QB 38 yes 100.0 100.0 0.208 0.208 0.000 10 4 no 0.000 0 0 1 67 ASN QD 59 no 100.0 100.0 0.237 0.237 0.000 8 6 no 0.000 0 0 1 68 LEU QB 36 yes 100.0 100.0 2.920 2.920 0.000 10 3 no 0.000 0 0 1 68 LEU QD 11 no 100.0 95.7 6.438 6.730 0.292 16 6 no 0.042 0 0 1 70 LEU QB 9 yes 100.0 99.9 1.062 1.063 0.001 17 6 no 0.052 0 0 1 70 LEU QD 3 no 100.0 97.6 9.706 9.947 0.242 23 9 no 0.052 0 0 1 72 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0 1 73 ASN QB 19 yes 100.0 70.8 0.261 0.368 0.107 13 6 no 0.000 0 0 1 73 ASN QD 92 no 100.0 100.0 0.122 0.122 0.000 4 3 no 0.000 0 0 1 77 ILE QG 22 yes 100.0 99.4 0.330 0.332 0.002 12 1 no 0.179 0 0 1 78 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 GLU QG 97 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.071 0 0 1 79 ARG QB 105 no 100.0 100.0 0.026 0.026 0.000 2 0 no 0.234 0 0 1 80 LEU QB 39 no 100.0 100.0 0.000 0.000 0.000 10 6 no 0.019 0 0 1 80 LEU QD 1 no 100.0 99.3 6.988 7.035 0.047 29 13 no 0.571 0 1 1 81 MET QB 119 no 100.0 100.0 0.018 0.018 0.000 1 0 no 0.177 0 0 1 81 MET QG 27 no 53.3 33.6 0.007 0.021 0.014 11 0 no 0.400 0 0 1 82 GLU QB 37 yes 93.3 96.4 0.168 0.174 0.006 10 4 no 0.193 0 0 1 82 GLU QG 77 no 93.3 15.6 0.001 0.006 0.005 6 4 no 0.193 0 0 1 84 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 85 GLY QA 34 no 100.0 100.0 0.021 0.021 0.000 10 2 no 0.277 0 0 1 88 ARG QB 131 no 100.0 100.0 0.029 0.029 0.000 1 1 no 0.571 0 1 1 89 PHE QB 6 yes 100.0 97.9 0.334 0.341 0.007 18 3 no 0.331 0 0 1 90 GLU QB 104 yes 100.0 100.0 0.254 0.254 0.000 2 0 no 0.000 0 0 1 90 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 91 ARG QB 65 no 100.0 100.0 0.065 0.065 0.000 7 1 no 0.437 0 0 1 92 TYR QB 64 yes 100.0 100.0 0.252 0.252 0.000 7 1 no 0.000 0 0 1 93 LEU QB 41 yes 100.0 100.0 0.139 0.139 0.000 9 0 no 0.000 0 0 1 93 LEU QD 103 no 100.0 100.0 0.651 0.651 0.000 2 0 no 0.000 0 0 1 96 LEU QB 44 no 100.0 87.6 0.038 0.044 0.005 9 2 no 0.228 0 0 1 96 LEU QD 43 no 100.0 90.3 0.407 0.451 0.044 9 2 no 0.228 0 0 1 97 PRO QB 130 no 100.0 100.0 0.006 0.006 0.000 1 1 no 0.292 0 0 1 97 PRO QD 117 no 100.0 100.0 0.047 0.047 0.000 1 0 no 0.299 0 0 1 97 PRO QG 116 yes 100.0 100.0 1.101 1.101 0.000 1 0 no 0.000 0 0 1 99 LYS QB 14 yes 100.0 88.4 0.990 1.119 0.129 14 0 no 0.489 0 0 1 100 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 100 LEU QD 51 no 100.0 100.0 3.082 3.082 0.000 8 0 no 0.000 0 0 1 103 TRP QB 21 no 100.0 100.0 0.000 0.000 0.000 12 1 no 0.009 0 0 1 104 GLU QB 33 no 100.0 100.0 0.023 0.023 0.000 10 2 no 0.356 0 0 1 104 GLU QG 18 no 100.0 100.0 0.001 0.001 0.000 13 2 no 0.077 0 0 1 105 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 107 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0 1 107 ARG QD 31 no 100.0 100.0 0.026 0.026 0.000 11 6 no 0.209 0 0 1 107 ARG QG 129 no 100.0 100.0 0.054 0.054 0.000 1 1 no 0.446 0 0 1 108 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 109 VAL QG 4 no 100.0 46.1 0.000 0.001 0.001 20 2 no 0.091 0 0 1 110 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 111 PHE QB 23 yes 100.0 100.0 0.112 0.112 0.000 12 2 no 0.000 0 0 1 112 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 113 SER QB 78 no 93.3 89.5 0.024 0.026 0.003 5 0 no 0.267 0 0 1 114 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0 1 114 ARG QG 84 no 13.3 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0 1 116 GLN QB 25 yes 100.0 100.0 0.735 0.735 0.000 12 3 no 0.000 0 0 1 116 GLN QE 24 no 100.0 98.7 0.817 0.827 0.011 12 3 no 0.396 0 0 1 116 GLN QG 113 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.130 0 0 1 118 ASP QB 30 yes 100.0 100.0 0.381 0.381 0.000 11 3 no 0.000 0 0 1 120 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0 1 120 LEU QD 63 no 100.0 100.0 0.216 0.216 0.000 7 1 no 0.000 0 0 1 121 VAL QG 8 no 100.0 94.7 17.082 18.046 0.965 18 8 no 0.310 0 0 1 122 LEU QB 54 yes 100.0 100.0 0.134 0.134 0.000 8 1 no 0.000 0 0 1 122 LEU QD 57 no 100.0 100.0 10.727 10.727 0.000 8 3 no 0.000 0 0 1 123 LEU QB 13 yes 100.0 59.3 0.449 0.758 0.309 15 8 no 0.000 0 0 1 123 LEU QD 2 no 100.0 95.0 2.457 2.585 0.128 26 15 no 0.446 0 0 1 124 GLY QA 95 yes 100.0 100.0 0.294 0.294 0.000 3 0 no 0.000 0 0 1 125 GLY QA 45 yes 100.0 100.0 0.107 0.107 0.000 9 3 no 0.000 0 0 1 126 LEU QB 5 yes 100.0 100.0 1.394 1.394 0.000 19 4 no 0.045 0 0 1 126 LEU QD 7 yes 100.0 86.7 1.456 1.681 0.224 18 8 yes 1.027 2 7 1 127 ASP QB 35 yes 100.0 100.0 0.394 0.394 0.000 10 3 no 0.000 0 0 1 128 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 129 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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