NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
448339 | 2nsw | 7327 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nsw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 50 _Stereo_assign_list.Swap_count 5 _Stereo_assign_list.Swap_percentage 10.0 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 14.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 10.526 _Stereo_assign_list.Total_e_high_states 98.279 _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 ILE QG 38 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 3 GLU QB 18 no 65.0 60.3 0.709 1.177 0.467 9 2 yes 1.207 13 13 1 3 GLU QG 30 no 40.0 42.6 0.053 0.125 0.072 6 1 no 0.370 0 0 1 4 ASP QB 24 no 60.0 49.4 0.156 0.316 0.160 7 0 no 0.640 0 8 1 5 PHE QB 5 no 100.0 77.3 0.152 0.196 0.045 14 4 no 0.259 0 0 1 6 TYR QB 28 no 100.0 100.0 1.083 1.083 0.000 6 0 no 0.003 0 0 1 9 GLU QB 12 no 100.0 99.6 2.499 2.510 0.011 11 0 no 0.119 0 0 1 11 CYS QB 13 no 100.0 99.6 0.569 0.571 0.002 11 2 no 0.095 0 0 1 12 PRO QB 46 no 100.0 100.0 1.830 1.830 0.000 3 0 no 0.010 0 0 1 12 PRO QD 15 yes 100.0 97.9 0.933 0.953 0.020 10 1 no 0.182 0 0 1 12 PRO QG 45 no 100.0 100.0 0.004 0.004 0.000 3 0 no 0.262 0 0 1 13 TYR QB 10 no 100.0 32.6 0.676 2.075 1.399 12 2 no 0.111 0 0 1 14 LYS QD 36 no 50.0 15.7 0.213 1.351 1.138 5 0 yes 1.164 17 18 1 14 LYS QE 31 no 100.0 61.9 1.102 1.779 0.678 6 2 no 0.128 0 0 1 15 ASN QB 27 no 100.0 98.7 2.425 2.457 0.032 7 4 no 0.384 0 0 1 16 ASP QB 16 no 65.0 34.8 0.303 0.871 0.568 10 6 no 0.601 0 2 1 17 SER QB 3 yes 80.0 67.7 1.832 2.705 0.874 19 2 yes 1.515 6 16 1 18 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 LEU QB 4 no 100.0 93.7 1.564 1.671 0.106 17 11 no 0.601 0 2 1 19 LEU QD 2 no 70.0 67.7 5.034 7.437 2.403 21 10 yes 2.280 46 96 1 21 TRP QB 6 no 100.0 99.9 1.635 1.636 0.001 13 0 no 0.051 0 0 1 22 ASP QB 29 no 45.0 6.9 0.091 1.321 1.230 6 1 no 0.691 0 5 1 24 CYS QB 19 yes 100.0 99.9 1.756 1.757 0.001 9 3 no 0.132 0 0 1 25 SER QB 7 yes 100.0 97.7 1.038 1.062 0.024 13 1 no 0.660 0 1 1 26 GLY QA 44 no 60.0 99.6 0.185 0.186 0.001 3 0 no 0.067 0 0 1 27 GLY QA 35 no 100.0 100.0 1.685 1.685 0.000 5 0 no 0.000 0 0 1 30 ASN QB 22 no 85.0 82.7 0.038 0.046 0.008 8 0 no 0.255 0 0 1 31 CYS QB 17 no 100.0 100.0 0.623 0.623 0.000 9 0 no 0.014 0 0 1 32 GLY QA 41 no 100.0 99.6 1.144 1.149 0.005 4 0 no 0.136 0 0 1 34 VAL QG 11 no 100.0 100.0 5.433 5.433 0.000 11 0 no 0.000 0 0 1 35 CYS QB 32 no 100.0 97.5 0.492 0.505 0.012 6 3 no 0.138 0 0 1 36 CYS QB 9 no 60.0 42.7 0.364 0.854 0.490 12 0 yes 1.021 3 24 1 37 GLY QA 50 no 100.0 99.7 0.394 0.395 0.001 1 0 no 0.108 0 0 1 39 CYS QB 14 no 100.0 99.6 0.504 0.506 0.002 10 1 no 0.131 0 0 1 40 PHE QB 8 no 100.0 99.0 2.931 2.960 0.030 13 2 no 0.196 0 0 1 41 SER QB 21 no 50.0 36.6 0.281 0.767 0.486 8 0 yes 1.013 1 20 1 42 PHE QB 34 no 100.0 39.8 0.005 0.013 0.008 5 0 no 0.104 0 0 1 43 PRO QB 43 no 100.0 100.0 0.566 0.566 0.000 3 0 no 0.000 0 0 1 43 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 43 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 44 VAL QG 1 no 100.0 100.0 35.051 35.057 0.005 33 9 no 0.127 0 0 1 46 GLN QG 33 yes 100.0 99.9 0.260 0.260 0.000 5 0 no 0.049 0 0 1 50 GLY QA 40 no 100.0 99.8 3.011 3.018 0.007 4 0 no 0.160 0 0 1 51 MET QG 25 no 95.0 93.7 2.923 3.121 0.198 7 1 yes 1.587 1 3 1 54 SER QB 23 no 100.0 97.7 0.367 0.376 0.009 8 2 no 0.111 0 0 1 55 ASN QB 26 no 100.0 99.9 2.901 2.903 0.002 7 2 no 0.083 0 0 1 56 ASP QB 48 no 65.0 59.9 0.029 0.049 0.020 2 0 no 0.296 0 0 1 57 CYS QB 39 no 100.0 100.0 1.646 1.646 0.000 4 0 no 0.006 0 0 1 58 PRO QD 42 no 20.0 100.0 0.118 0.118 0.000 3 0 no 0.000 0 0 1 59 ASN QB 20 no 95.0 99.1 1.146 1.157 0.011 8 0 no 0.446 0 0 stop_ save_
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