NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
380092 | 1i9k | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1i9k save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 28 _Stereo_assign_list.Swap_count 20 _Stereo_assign_list.Swap_percentage 71.4 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 0.637 _Stereo_assign_list.Total_e_high_states 74.033 _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 U Q5' 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 2 C Q4 8 yes 100.0 99.1 3.565 3.599 0.034 11 3 no 0.124 0 0 1 2 C Q5' 28 no 100.0 100.0 0.771 0.771 0.000 2 0 no 0.000 0 0 1 3 C Q4 16 yes 100.0 98.2 4.254 4.331 0.076 9 2 no 0.250 0 0 1 4 C Q4 20 yes 100.0 100.0 3.012 3.012 0.000 6 2 no 0.000 0 0 1 5 C Q4 15 yes 100.0 100.0 3.340 3.340 0.000 9 2 no 0.004 0 0 1 6 C Q4 3 yes 100.0 98.0 3.882 3.960 0.078 12 3 no 0.190 0 0 2 1 U Q5' 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 2 C Q4 10 yes 100.0 99.3 3.179 3.201 0.022 10 3 no 0.134 0 0 2 2 C Q5' 27 no 100.0 100.0 0.817 0.817 0.000 2 0 no 0.000 0 0 2 3 C Q4 14 yes 100.0 98.6 4.091 4.150 0.059 9 2 no 0.215 0 0 2 4 C Q4 19 yes 100.0 100.0 2.968 2.968 0.000 6 2 no 0.000 0 0 2 5 C Q4 6 yes 100.0 99.9 4.276 4.278 0.003 11 2 no 0.043 0 0 2 6 C Q4 2 yes 100.0 98.6 3.852 3.907 0.055 12 3 no 0.167 0 0 3 1 U Q5' 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 3 2 C Q4 7 yes 100.0 99.3 3.171 3.194 0.023 11 3 no 0.141 0 0 3 2 C Q5' 26 no 100.0 100.0 0.709 0.709 0.000 2 0 no 0.000 0 0 3 3 C Q4 13 yes 100.0 98.6 3.897 3.953 0.056 9 2 no 0.211 0 0 3 4 C Q4 18 yes 100.0 100.0 3.029 3.030 0.001 6 2 no 0.030 0 0 3 5 C Q4 12 yes 100.0 100.0 3.359 3.360 0.000 9 2 no 0.006 0 0 3 6 C Q4 1 yes 100.0 97.9 3.885 3.967 0.082 12 3 no 0.190 0 0 4 1 U Q5' 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 4 2 C Q4 9 yes 100.0 99.3 3.162 3.183 0.021 10 3 no 0.134 0 0 4 2 C Q5' 25 no 100.0 100.0 0.840 0.840 0.000 2 0 no 0.000 0 0 4 3 C Q4 11 yes 100.0 98.5 4.136 4.198 0.062 9 2 no 0.221 0 0 4 4 C Q4 17 yes 100.0 100.0 2.984 2.984 0.000 6 2 no 0.000 0 0 4 5 C Q4 5 yes 100.0 100.0 3.181 3.181 0.000 11 2 no 0.011 0 0 4 6 C Q4 4 yes 100.0 97.9 3.037 3.101 0.064 11 2 no 0.182 0 0 stop_ save_
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