NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
486507 | 3phy | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_3phy save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 31 _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 26 _Stereo_assign_list.Total_e_low_states 0.066 _Stereo_assign_list.Total_e_high_states 21.364 _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 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LEU QD 2 no 100.0 99.9 1.722 1.724 0.002 21 0 no 0.125 0 0 1 22 GLN QE 22 no 7.7 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 32 GLN QE 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 LEU QD 10 no 100.0 99.9 1.184 1.186 0.001 13 3 no 0.113 0 0 1 37 GLY QA 19 no 100.0 97.2 0.111 0.114 0.003 8 3 no 0.106 0 0 1 40 LEU QD 18 no 23.1 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 41 GLN QE 20 no 100.0 100.0 0.006 0.006 0.000 7 0 no 0.158 0 0 1 42 TYR QB 17 no 69.2 100.0 0.019 0.019 0.000 9 2 no 0.000 0 0 1 43 ASN QD 11 no 30.8 99.1 0.216 0.218 0.002 12 0 no 0.151 0 0 1 46 GLU QB 21 no 96.2 90.6 0.066 0.073 0.007 5 0 no 0.383 0 0 1 47 GLY QA 8 no 100.0 99.7 2.884 2.894 0.010 14 3 no 0.156 0 0 1 51 GLY QA 27 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.157 0 0 1 52 ARG QB 13 no 7.7 0.5 0.000 0.007 0.007 11 4 no 0.127 0 0 1 56 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 VAL QG 3 no 100.0 100.0 1.254 1.254 0.000 20 4 no 0.000 0 0 1 59 GLY QA 25 no 100.0 100.0 0.135 0.135 0.000 4 0 no 0.000 0 0 1 61 ASN QD 16 no 100.0 100.0 1.542 1.542 0.000 9 0 no 0.034 0 0 1 66 VAL QG 4 no 100.0 100.0 0.678 0.678 0.000 18 1 no 0.040 0 0 1 77 GLY QA 15 no 100.0 100.0 0.008 0.008 0.000 9 0 no 0.128 0 0 1 82 GLY QA 14 no 100.0 99.7 1.174 1.177 0.003 10 0 no 0.092 0 0 1 83 VAL QG 6 no 100.0 100.0 0.788 0.788 0.000 17 0 no 0.000 0 0 1 86 GLY QA 24 no 100.0 100.0 0.112 0.112 0.000 4 0 no 0.000 0 0 1 87 ASN QD 28 no 65.4 100.0 0.410 0.410 0.000 3 0 no 0.000 0 0 1 89 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 VAL QG 1 no 100.0 100.0 6.453 6.456 0.002 30 3 no 0.103 0 0 1 107 VAL QG 5 no 100.0 99.8 0.711 0.712 0.002 18 2 no 0.087 0 0 1 120 VAL QG 9 no 100.0 99.6 1.485 1.490 0.005 13 0 no 0.144 0 0 1 122 VAL QG 7 no 96.2 99.9 0.256 0.256 0.000 14 3 no 0.034 0 0 1 125 VAL QG 12 no 96.2 96.3 0.085 0.088 0.003 11 0 no 0.096 0 0 stop_ save_
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