NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
651528 | 6vzc | 30730 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vzc save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 37 _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 8 _Stereo_assign_list.Total_e_low_states 0.330 _Stereo_assign_list.Total_e_high_states 35.428 _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 G Q2 37 no 100.0 100.0 2.971 2.971 0.000 1 0 no 0.005 0 0 1 1 G Q5' 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 2 G Q2 36 no 100.0 100.0 0.825 0.825 0.000 1 0 no 0.000 0 0 1 2 G Q5' 4 no 100.0 95.5 0.405 0.424 0.019 6 0 no 0.166 0 0 1 3 G Q2 35 no 100.0 100.0 0.490 0.490 0.000 1 0 no 0.000 0 0 1 3 G Q5' 3 no 100.0 79.6 0.221 0.278 0.057 6 0 no 0.248 0 0 1 4 C Q4 34 no 100.0 100.0 1.850 1.850 0.000 1 0 no 0.000 0 0 1 4 C Q5' 7 no 100.0 100.0 0.610 0.610 0.000 5 0 no 0.000 0 0 1 5 U Q5' 6 no 100.0 98.8 0.151 0.153 0.002 5 0 no 0.048 0 0 1 6 G Q2 33 no 100.0 100.0 0.146 0.146 0.000 1 0 no 0.000 0 0 1 6 G Q5' 12 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.095 0 0 1 8 G Q2 32 no 100.0 99.3 1.863 1.876 0.013 1 0 no 0.135 0 0 1 9 A Q6 31 no 100.0 100.0 0.174 0.174 0.000 1 0 no 0.000 0 0 1 10 U Q5' 9 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.055 0 0 1 11 G Q2 30 no 100.0 99.8 2.352 2.357 0.005 1 0 no 0.082 0 0 1 11 G Q5' 11 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 12 C Q4 29 no 100.0 99.9 3.151 3.156 0.005 1 0 no 0.096 0 0 1 12 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 G Q2 28 no 100.0 100.0 2.775 2.775 0.000 1 0 no 0.039 0 0 1 17 G Q2 27 no 100.0 100.0 2.161 2.161 0.000 1 0 no 0.000 0 0 1 17 G Q5' 16 no 100.0 0.0 0.000 0.103 0.103 2 0 no 0.340 0 0 1 18 C Q4 26 no 100.0 100.0 2.181 2.181 0.000 1 0 no 0.000 0 0 1 18 C Q5' 2 no 100.0 72.7 0.107 0.148 0.040 6 0 no 0.211 0 0 1 19 A Q6 25 no 100.0 100.0 0.883 0.883 0.000 1 0 no 0.000 0 0 1 21 A Q6 24 no 100.0 100.0 0.057 0.057 0.000 1 0 no 0.000 0 0 1 23 C Q4 23 no 100.0 100.0 1.302 1.302 0.000 1 0 no 0.000 0 0 1 23 C Q5' 1 no 100.0 87.7 0.103 0.117 0.014 6 0 no 0.128 0 0 1 24 A Q5' 8 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.197 0 0 1 24 A Q6 22 no 100.0 100.0 2.875 2.876 0.001 1 0 no 0.043 0 0 1 25 G Q2 21 no 100.0 100.0 0.897 0.897 0.000 1 0 no 0.000 0 0 1 25 G Q5' 5 no 100.0 0.0 0.000 0.012 0.012 5 0 no 0.123 0 0 1 26 C Q4 20 no 100.0 100.0 1.467 1.467 0.000 1 0 no 0.000 0 0 1 26 C Q5' 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 C Q4 19 no 100.0 99.3 3.208 3.232 0.024 1 0 no 0.176 0 0 1 27 C Q5' 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 C Q4 18 no 100.0 100.0 1.866 1.866 0.000 1 0 no 0.000 0 0 1 28 C Q5' 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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