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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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516072 |
1cmz ![]() ![]() |
4407 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cmz save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 19 _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 0.077 _Stereo_assign_list.Total_e_high_states 1.846 _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 20 TRP QB 18 no 85.0 99.8 0.085 0.085 0.000 2 0 no 0.024 0 0 1 29 HIS QB 6 no 50.0 52.4 0.025 0.047 0.022 6 0 no 0.184 0 0 1 44 GLU QB 5 no 95.0 98.9 0.067 0.067 0.001 6 0 no 0.079 0 0 1 45 TYR QB 10 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.125 0 0 1 51 LEU QB 17 no 50.0 98.3 0.161 0.164 0.003 2 0 no 0.123 0 0 1 56 CYS QB 16 no 70.0 94.4 0.018 0.020 0.001 2 0 no 0.089 0 0 1 57 GLU QB 9 no 40.0 92.4 0.014 0.015 0.001 4 0 no 0.096 0 0 1 60 LYS QB 7 no 45.0 26.1 0.001 0.002 0.002 5 0 no 0.097 0 0 1 64 ASN QB 2 no 100.0 92.2 0.197 0.214 0.017 9 0 no 0.209 0 0 1 71 LYS QB 4 no 100.0 84.9 0.016 0.019 0.003 6 0 no 0.242 0 0 1 81 SER QB 8 no 90.0 99.4 0.237 0.239 0.001 4 0 no 0.080 0 0 1 84 SER QB 12 no 95.0 98.2 0.246 0.250 0.005 3 0 no 0.241 0 0 1 89 SER QB 3 no 95.0 99.2 0.221 0.223 0.002 6 0 no 0.097 0 0 1 91 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 VAL QG 19 no 10.0 95.6 0.087 0.090 0.004 1 0 no 0.244 0 0 1 99 ASN QB 1 no 70.0 99.8 0.033 0.033 0.000 9 0 no 0.025 0 0 1 106 SER QB 11 no 10.0 75.2 0.004 0.006 0.001 3 0 no 0.134 0 0 1 110 PHE QB 14 no 70.0 100.0 0.011 0.011 0.000 2 0 no 0.009 0 0 1 136 ARG QG 13 no 90.0 95.9 0.339 0.354 0.014 2 0 no 0.266 0 0 stop_ save_
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