NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
425417 | 2gji | 7099 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gji save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 106 _Stereo_assign_list.Swap_count 34 _Stereo_assign_list.Swap_percentage 32.1 _Stereo_assign_list.Deassign_count 18 _Stereo_assign_list.Deassign_percentage 17.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 28.406 _Stereo_assign_list.Total_e_high_states 352.659 _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 7 PHE QB 6 yes 100.0 87.0 1.307 1.503 0.196 21 10 no 0.649 0 1 1 8 GLN QB 37 yes 90.0 66.7 0.127 0.190 0.063 10 3 no 0.350 0 0 1 8 GLN QG 33 yes 100.0 97.1 0.418 0.430 0.012 10 1 no 0.151 0 0 1 10 ASP QB 98 no 40.0 84.3 0.000 0.001 0.000 2 0 no 0.024 0 0 1 12 ASP QB 58 no 60.0 26.3 0.086 0.326 0.240 6 0 yes 0.582 0 8 1 13 PHE QB 17 no 100.0 100.0 3.506 3.506 0.000 14 0 no 0.000 0 0 1 13 PHE QD 80 no 90.0 89.4 16.043 17.949 1.906 4 0 yes 3.282 3 3 1 13 PHE QE 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 14 LEU QB 31 yes 100.0 87.1 0.324 0.373 0.048 11 6 no 0.327 0 0 1 14 LEU QD 4 no 100.0 86.8 26.547 30.576 4.029 25 11 yes 1.447 6 14 1 15 LEU QB 20 no 60.0 15.8 0.077 0.488 0.411 14 7 yes 1.077 2 5 1 15 LEU QD 5 no 90.0 69.9 8.971 12.837 3.866 25 13 yes 1.242 5 20 1 16 VAL QG 27 no 100.0 87.1 7.316 8.398 1.082 12 4 no 0.011 0 0 1 17 GLY QA 79 yes 100.0 99.8 0.235 0.235 0.001 4 0 no 0.070 0 0 1 18 ASP QB 68 no 40.0 100.0 0.182 0.182 0.000 5 0 no 0.000 0 0 1 19 ASP QB 97 no 90.0 90.5 0.041 0.046 0.004 2 0 no 0.350 0 0 1 22 ARG QB 39 yes 100.0 82.7 0.330 0.400 0.069 10 4 no 0.338 0 0 1 22 ARG QD 55 no 70.0 45.2 0.401 0.888 0.487 7 2 yes 1.709 2 2 1 22 ARG QG 96 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.065 0 0 1 23 TYR QB 49 no 80.0 18.0 0.447 2.486 2.039 7 1 yes 1.681 8 11 1 24 GLU QB 99 no 70.0 76.0 1.375 1.809 0.434 2 1 yes 0.723 0 6 1 24 GLU QG 95 no 30.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0 1 25 GLU QB 67 no 100.0 100.0 0.066 0.066 0.000 5 0 no 0.377 0 0 1 25 GLU QG 54 no 50.0 25.6 0.065 0.253 0.188 7 2 yes 0.842 0 5 1 26 VAL QG 15 no 100.0 100.0 16.509 16.511 0.002 16 6 no 0.094 0 0 1 27 MET QB 53 no 100.0 98.8 0.398 0.403 0.005 7 2 no 0.006 0 0 1 27 MET QG 25 no 100.0 88.5 1.784 2.015 0.231 13 8 no 0.270 0 0 1 28 LYS QB 42 no 50.0 22.7 0.094 0.412 0.319 9 3 no 0.687 0 2 1 28 LYS QD 36 no 100.0 100.0 3.023 3.023 0.000 10 3 no 0.026 0 0 1 28 LYS QE 106 yes 80.0 70.6 0.225 0.319 0.094 1 1 no 0.687 0 2 1 28 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 30 PHE QB 26 yes 100.0 91.1 2.444 2.683 0.239 12 2 no 0.036 0 0 1 31 ASP QB 66 no 90.0 70.6 0.016 0.022 0.007 5 0 no 0.181 0 0 1 33 VAL QG 1 no 90.0 87.9 22.279 25.336 3.057 33 9 yes 2.686 9 19 1 34 GLU QB 18 yes 100.0 100.0 2.797 2.797 0.000 14 3 no 0.000 0 0 1 34 GLU QG 43 yes 90.0 89.7 0.600 0.669 0.069 8 0 no 0.804 0 1 1 36 VAL QG 10 yes 90.0 89.5 6.798 7.598 0.800 20 6 yes 1.763 2 5 1 37 ARG QB 82 yes 100.0 100.0 0.960 0.960 0.000 4 1 no 0.008 0 0 1 37 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 ARG QG 103 no 100.0 100.0 0.199 0.199 0.000 1 0 no 0.000 0 0 1 38 LYS QB 38 yes 100.0 100.0 2.617 2.617 0.000 10 4 no 0.008 0 0 1 38 LYS QD 65 no 100.0 100.0 1.407 1.407 0.000 5 0 no 0.006 0 0 1 38 LYS QE 46 no 100.0 100.0 0.578 0.578 0.000 8 4 no 0.001 0 0 1 38 LYS QG 84 yes 100.0 99.9 0.573 0.573 0.000 3 0 no 0.059 0 0 1 40 ASP QB 77 no 80.0 80.8 0.090 0.111 0.021 4 0 no 0.453 0 0 1 42 ASP QB 35 no 100.0 99.6 1.335 1.340 0.006 10 2 no 0.235 0 0 1 43 ASP QB 94 yes 100.0 100.0 0.302 0.302 0.000 2 0 no 0.000 0 0 1 44 ARG QB 61 no 90.0 97.0 1.630 1.680 0.050 6 2 no 0.707 0 1 1 44 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0 1 44 ARG QG 83 no 50.0 54.1 0.623 1.152 0.529 3 0 yes 1.340 6 9 1 45 VAL QG 13 yes 100.0 100.0 22.690 22.700 0.010 18 4 no 0.018 0 0 1 46 TYR QB 24 no 100.0 78.4 1.498 1.910 0.412 13 7 no 0.000 0 0 1 46 TYR QD 64 yes 100.0 100.0 14.811 14.811 0.000 5 0 no 0.000 0 0 1 46 TYR QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 47 MET QB 41 no 80.0 22.1 0.095 0.431 0.336 9 2 no 0.107 0 0 1 47 MET QG 52 no 40.0 82.9 0.193 0.233 0.040 7 2 yes 1.076 1 2 1 48 VAL QG 9 no 100.0 99.8 15.425 15.455 0.030 20 4 no 0.165 0 0 1 49 CYS QB 63 no 70.0 70.9 0.951 1.341 0.390 5 0 yes 1.535 7 8 1 50 LEU QB 72 no 100.0 100.0 0.002 0.002 0.000 5 3 no 0.127 0 0 1 50 LEU QD 3 no 100.0 100.0 15.361 15.364 0.003 30 7 no 0.106 0 0 1 51 LYS QB 45 yes 100.0 100.0 4.512 4.512 0.000 8 2 no 0.009 0 0 1 51 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LYS QE 56 no 50.0 67.0 0.376 0.561 0.185 7 4 no 0.765 0 3 1 51 LYS QG 14 yes 100.0 73.6 1.868 2.536 0.669 17 7 no 0.065 0 0 1 54 SER QB 29 yes 100.0 99.9 2.956 2.957 0.002 11 3 no 0.127 0 0 1 56 PHE QB 28 no 100.0 100.0 1.738 1.738 0.000 11 2 no 0.010 0 0 1 56 PHE QD 76 no 100.0 100.0 22.614 22.614 0.000 4 0 no 0.005 0 0 1 56 PHE QE 91 no 100.0 100.0 13.883 13.883 0.000 2 0 no 0.013 0 0 1 57 VAL QG 8 yes 100.0 99.0 13.935 14.080 0.146 20 4 no 0.387 0 0 1 58 LEU QB 12 no 100.0 97.2 0.590 0.607 0.017 19 9 no 0.114 0 0 1 58 LEU QD 11 no 40.0 31.5 0.944 3.002 2.058 19 7 yes 2.033 5 15 1 59 ASN QB 75 no 80.0 85.6 0.030 0.035 0.005 4 0 no 0.208 0 0 1 60 GLY QA 62 yes 100.0 100.0 0.831 0.831 0.000 6 4 no 0.000 0 0 1 61 GLY QA 23 yes 100.0 100.0 1.111 1.111 0.000 13 6 no 0.000 0 0 1 62 ILE QG 81 no 100.0 100.0 1.104 1.104 0.000 4 1 no 0.000 0 0 1 63 GLU QB 90 yes 100.0 100.0 1.363 1.363 0.000 2 0 no 0.000 0 0 1 63 GLU QG 47 no 60.0 83.8 0.616 0.735 0.119 7 0 no 0.536 0 2 1 64 GLU QG 30 no 50.0 10.2 0.051 0.503 0.451 11 4 yes 0.534 0 7 1 65 LEU QB 21 yes 100.0 86.7 1.686 1.946 0.260 14 8 no 0.087 0 0 1 65 LEU QD 7 yes 90.0 79.8 2.490 3.121 0.631 21 12 no 0.796 0 1 1 66 ARG QB 60 yes 100.0 99.9 3.153 3.156 0.003 6 2 no 0.085 0 0 1 66 ARG QD 40 no 50.0 21.1 0.091 0.432 0.341 9 0 yes 1.615 1 3 1 66 ARG QG 57 yes 100.0 100.0 2.754 2.755 0.001 6 0 no 0.090 0 0 1 67 LEU QB 71 no 100.0 100.0 1.604 1.604 0.000 5 2 no 0.000 0 0 1 67 LEU QD 59 yes 100.0 99.9 3.623 3.626 0.003 6 2 no 0.157 0 0 1 68 LEU QB 22 yes 100.0 100.0 1.373 1.373 0.000 13 3 no 0.007 0 0 1 68 LEU QD 87 no 100.0 100.0 1.688 1.688 0.000 3 1 no 0.000 0 0 1 70 GLY QA 89 no 100.0 98.4 0.039 0.040 0.001 2 0 no 0.236 0 0 1 71 ASP QB 19 no 100.0 100.0 0.209 0.209 0.000 14 4 no 0.008 0 0 1 72 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 LEU QB 16 yes 100.0 99.0 2.559 2.584 0.025 15 8 no 0.006 0 0 1 74 LEU QD 2 no 100.0 94.7 19.924 21.029 1.105 32 16 yes 1.107 2 4 1 75 GLU QB 44 yes 100.0 100.0 3.267 3.267 0.000 8 1 no 0.002 0 0 1 75 GLU QG 70 yes 80.0 95.5 0.180 0.188 0.008 5 1 no 0.000 0 0 1 76 ILE QG 34 no 100.0 93.3 0.413 0.442 0.030 10 2 no 0.000 0 0 1 77 GLN QG 51 no 100.0 90.0 0.597 0.663 0.066 7 2 no 0.486 0 0 1 78 PRO QB 102 no 50.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0 1 78 PRO QD 69 no 100.0 98.9 1.100 1.112 0.012 5 1 no 0.087 0 0 1 78 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 79 MET QB 32 yes 100.0 90.5 2.592 2.863 0.271 10 1 no 0.001 0 0 1 79 MET QG 50 no 70.0 49.4 0.085 0.171 0.087 7 2 no 0.517 0 1 1 80 ILE QG 73 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0 1 81 VAL QG 86 no 60.0 37.9 0.111 0.294 0.183 3 1 no 0.679 0 4 1 82 PRO QB 100 no 30.0 90.6 0.019 0.020 0.002 1 0 no 0.138 0 0 1 82 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 85 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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