NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
372916 | 1dl0 | 4685 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dl0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _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 20 _Stereo_assign_list.Total_e_low_states 0.116 _Stereo_assign_list.Total_e_high_states 11.696 _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 3 CYS QB 5 no 100.0 97.7 0.671 0.687 0.016 12 0 no 0.152 0 0 1 5 GLY QA 23 no 100.0 98.2 0.131 0.133 0.002 4 0 no 0.054 0 0 1 7 ASP QB 11 no 100.0 94.1 0.030 0.032 0.002 8 0 no 0.044 0 0 1 8 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 9 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 9 PRO QD 8 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.055 0 0 1 10 CYS QB 15 no 100.0 100.0 1.624 1.624 0.000 7 2 no 0.022 0 0 1 13 CYS QB 14 no 100.0 100.0 0.687 0.687 0.000 7 0 no 0.000 0 0 1 14 CYS QB 3 no 100.0 99.5 0.923 0.927 0.005 14 0 no 0.064 0 0 1 15 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 CYS QB 4 no 100.0 99.6 0.391 0.393 0.002 14 4 no 0.041 0 0 1 17 CYS QB 7 no 100.0 99.5 1.496 1.503 0.007 12 4 no 0.079 0 0 1 18 PRO QB 29 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.007 0 0 1 18 PRO QD 18 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.068 0 0 1 19 GLY QA 28 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.029 0 0 1 21 SER QB 17 no 5.0 0.0 0.000 0.003 0.003 6 0 no 0.074 0 0 1 22 CYS QB 13 no 95.0 98.0 0.012 0.012 0.000 7 0 no 0.149 0 0 1 23 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLU QB 10 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.083 0 0 1 26 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 1 27 ASN QB 20 no 100.0 98.9 0.097 0.098 0.001 4 0 no 0.037 0 0 1 28 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0 1 30 SER QB 6 no 100.0 99.6 1.191 1.196 0.005 12 2 no 0.129 0 0 1 31 TYR QB 2 no 100.0 98.5 1.865 1.893 0.028 17 4 no 0.169 0 0 1 32 CYS QB 1 no 100.0 98.1 1.223 1.246 0.024 19 4 no 0.150 0 0 1 33 ARG QD 9 no 100.0 98.9 0.961 0.972 0.011 9 4 no 0.160 0 0 1 34 LYS QG 16 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.056 0 0 1 35 ASP QB 19 no 90.0 100.0 0.069 0.069 0.000 4 0 no 0.007 0 0 1 36 GLU QB 25 no 100.0 100.0 0.210 0.210 0.000 2 0 no 0.000 0 0 stop_ save_
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