NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
377637 | 1gcc | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gcc save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 69 _Stereo_assign_list.Swap_count 13 _Stereo_assign_list.Swap_percentage 18.8 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 2.9 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 1.892 _Stereo_assign_list.Total_e_high_states 36.772 _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 1 DT Q2' 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 1 DT Q5' 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 2 DA Q2' 16 no 100.0 100.0 0.050 0.050 0.000 12 0 no 0.225 0 0 1 2 DA Q5' 49 no 100.0 89.9 0.687 0.764 0.077 5 0 no 0.278 0 0 1 3 DG Q2' 35 no 100.0 100.0 0.031 0.031 0.000 9 1 no 0.140 0 0 1 4 DC Q2' 39 no 100.0 100.0 0.006 0.006 0.000 8 1 no 0.066 0 0 1 4 DC Q5' 64 no 100.0 100.0 1.701 1.701 0.000 4 1 no 0.000 0 0 1 5 DC Q2' 34 no 100.0 100.0 0.039 0.039 0.000 9 1 no 0.199 0 0 1 5 DC Q5' 63 no 100.0 99.8 1.167 1.170 0.003 4 1 no 0.053 0 0 1 6 DG Q2' 46 yes 100.0 100.0 0.889 0.889 0.000 7 1 no 0.000 0 0 1 6 DG Q5' 52 no 100.0 100.0 2.753 2.753 0.001 5 1 no 0.023 0 0 1 7 DC Q2' 38 yes 100.0 100.0 0.497 0.497 0.000 8 1 no 0.000 0 0 1 7 DC Q5' 62 no 100.0 93.6 0.837 0.895 0.057 4 1 no 0.239 0 0 1 8 DC Q2' 33 no 100.0 100.0 0.046 0.046 0.000 9 1 no 0.214 0 0 1 8 DC Q5' 61 no 100.0 91.8 1.504 1.638 0.134 4 1 no 0.366 0 0 1 9 DA Q2' 32 yes 100.0 100.0 0.434 0.434 0.000 9 1 no 0.000 0 0 1 9 DA Q5' 45 no 100.0 100.0 1.110 1.110 0.000 7 1 no 0.000 0 0 1 10 DG Q2' 25 yes 100.0 100.0 0.971 0.971 0.000 10 0 no 0.000 0 0 1 10 DG Q5' 51 no 100.0 100.0 0.404 0.404 0.000 5 1 no 0.000 0 0 1 11 DC Q2' 55 no 100.0 100.0 0.052 0.052 0.000 4 0 no 0.229 0 0 1 11 DC Q5' 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 1 DG Q2' 21 yes 100.0 100.0 0.149 0.149 0.000 11 1 no 0.000 0 0 2 2 DC Q2' 14 yes 100.0 100.0 0.802 0.802 0.000 13 1 no 0.000 0 0 2 2 DC Q5' 60 no 100.0 100.0 0.288 0.288 0.000 4 1 no 0.000 0 0 2 3 DT Q2' 19 no 100.0 100.0 0.028 0.028 0.000 12 1 no 0.167 0 0 2 3 DT Q5' 37 no 100.0 90.2 1.323 1.467 0.144 8 1 no 0.380 0 0 2 4 DG Q2' 31 yes 100.0 100.0 0.210 0.210 0.000 9 1 no 0.000 0 0 2 4 DG Q5' 59 no 100.0 100.0 0.215 0.215 0.000 4 1 no 0.000 0 0 2 5 DG Q2' 30 yes 100.0 100.0 0.155 0.155 0.000 9 1 no 0.000 0 0 2 5 DG Q5' 58 no 100.0 100.0 1.117 1.117 0.000 4 1 no 0.000 0 0 2 6 DC Q2' 29 yes 100.0 100.0 0.903 0.903 0.000 9 1 no 0.000 0 0 2 6 DC Q5' 57 no 100.0 100.0 0.090 0.090 0.000 4 1 no 0.000 0 0 2 7 DG Q2' 28 yes 100.0 100.0 0.134 0.134 0.000 9 1 no 0.000 0 0 2 7 DG Q5' 67 no 100.0 100.0 1.181 1.181 0.000 3 1 no 0.000 0 0 2 8 DG Q2' 44 yes 100.0 100.0 0.723 0.723 0.000 7 1 no 0.000 0 0 2 8 DG Q5' 50 no 100.0 100.0 0.605 0.605 0.000 5 1 no 0.000 0 0 2 9 DC Q2' 18 yes 100.0 100.0 0.709 0.709 0.000 12 1 no 0.000 0 0 2 9 DC Q5' 56 no 100.0 100.0 0.477 0.477 0.000 4 1 no 0.000 0 0 2 10 DT Q2' 43 no 100.0 100.0 0.056 0.056 0.000 7 1 no 0.236 0 0 2 10 DT Q5' 66 no 100.0 100.0 1.100 1.100 0.000 3 1 no 0.000 0 0 2 11 DA Q2' 48 no 100.0 100.0 0.041 0.041 0.000 6 0 no 0.202 0 0 2 11 DA Q5' 42 no 100.0 87.6 1.418 1.618 0.200 7 1 no 0.447 0 0 3 3 TYR QB 9 no 100.0 100.0 0.091 0.091 0.000 16 3 no 0.000 0 0 3 6 VAL QG 1 no 100.0 100.0 1.624 1.624 0.000 38 8 no 0.000 0 0 3 7 ARG QB 15 no 100.0 94.7 0.833 0.880 0.046 12 0 no 0.216 0 0 3 14 PHE QB 8 no 100.0 100.0 0.041 0.041 0.000 16 3 no 0.000 0 0 3 18 ILE QG 12 no 100.0 100.0 0.151 0.151 0.000 14 0 no 0.000 0 0 3 20 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0 3 21 PRO QB 53 no 100.0 95.6 0.713 0.746 0.033 4 0 no 0.182 0 0 3 23 LYS QB 17 no 100.0 86.1 0.058 0.068 0.009 12 1 no 0.241 0 0 3 28 VAL QG 4 no 100.0 100.0 0.021 0.021 0.000 18 2 no 0.000 0 0 3 29 TRP QB 11 no 100.0 100.0 0.489 0.489 0.000 14 0 no 0.000 0 0 3 30 LEU QB 20 no 100.0 0.2 0.001 0.552 0.552 12 4 yes 0.743 0 1 3 30 LEU QD 3 no 100.0 100.0 0.875 0.875 0.000 24 6 no 0.000 0 0 3 31 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 3 33 PHE QB 7 no 100.0 67.2 0.267 0.398 0.130 16 0 no 0.361 0 0 3 37 GLU QB 24 no 100.0 60.6 0.692 1.143 0.450 10 0 yes 0.671 0 1 3 38 ASP QB 40 yes 100.0 100.0 0.256 0.256 0.000 7 0 no 0.000 0 0 3 41 LEU QB 6 no 100.0 98.0 2.364 2.412 0.048 16 0 no 0.216 0 0 3 43 TYR QB 5 no 100.0 100.0 0.002 0.002 0.000 18 4 no 0.000 0 0 3 44 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0 3 48 PHE QB 13 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 3 56 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 3 57 LEU QD 2 no 100.0 100.0 0.137 0.137 0.000 28 6 no 0.000 0 0 3 58 ASN QB 10 no 100.0 92.4 0.067 0.072 0.005 15 0 no 0.269 0 0 3 59 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 3 60 PRO QB 65 no 100.0 100.0 0.836 0.836 0.000 3 1 no 0.000 0 0 3 60 PRO QD 27 no 100.0 100.0 0.457 0.457 0.000 9 0 no 0.000 0 0 3 63 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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