NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
372121 | 1d1n | 4697 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d1n save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 37 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 2.7 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.7 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.320 _Stereo_assign_list.Total_e_high_states 77.925 _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 GLU QB 25 no 100.0 0.0 0.000 0.107 0.107 6 0 no 0.708 0 1 1 5 VAL QG 3 no 100.0 98.9 3.998 4.041 0.043 19 1 no 0.245 0 0 1 8 GLN QB 24 no 100.0 99.4 0.786 0.791 0.005 6 0 no 0.164 0 0 1 10 GLU QB 8 no 70.0 56.8 0.032 0.056 0.024 15 0 no 0.243 0 0 1 11 VAL QG 2 no 100.0 97.0 0.197 0.203 0.006 19 0 no 0.084 0 0 1 12 ARG QB 15 no 100.0 35.1 0.016 0.046 0.030 10 0 no 0.200 0 0 1 12 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 13 GLN QB 23 no 95.0 78.0 0.070 0.089 0.020 6 0 no 0.352 0 0 1 15 PHE QB 7 yes 100.0 78.4 0.117 0.149 0.032 16 2 no 0.171 0 0 1 17 VAL QG 10 no 100.0 100.0 8.292 8.294 0.002 14 2 no 0.079 0 0 1 19 LYS QB 33 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.172 0 0 1 26 CYS QB 14 no 100.0 78.9 0.867 1.099 0.232 11 0 no 0.403 0 0 1 30 ASP QB 13 no 100.0 78.2 0.078 0.100 0.022 12 1 no 0.304 0 0 1 35 ARG QG 20 no 100.0 98.6 0.236 0.239 0.003 8 0 no 0.114 0 0 1 39 VAL QG 1 no 100.0 99.4 8.976 9.034 0.058 28 1 no 0.312 0 0 1 40 ARG QG 32 no 100.0 100.0 2.135 2.136 0.000 4 0 no 0.053 0 0 1 41 LEU QB 35 no 85.0 94.4 0.013 0.014 0.001 3 1 no 0.183 0 0 1 47 VAL QG 19 no 100.0 100.0 3.555 3.555 0.000 8 0 no 0.000 0 0 1 48 VAL QG 9 no 100.0 99.9 7.522 7.530 0.008 15 2 no 0.153 0 0 1 50 GLU QB 28 no 100.0 23.3 0.012 0.051 0.039 5 0 no 0.199 0 0 1 52 GLU QB 5 no 100.0 93.0 1.541 1.657 0.116 17 1 no 0.360 0 0 1 56 LEU QB 36 no 75.0 89.5 0.030 0.034 0.004 1 0 no 0.191 0 0 1 60 LYS QB 22 no 25.0 4.8 0.010 0.202 0.192 6 0 yes 1.049 2 2 1 63 VAL QG 4 no 90.0 99.4 1.069 1.076 0.007 18 0 no 0.091 0 0 1 64 ARG QG 18 no 100.0 99.4 2.865 2.882 0.017 8 0 no 0.295 0 0 1 66 VAL QG 6 no 100.0 100.0 18.754 18.758 0.004 17 3 no 0.090 0 0 1 70 TYR QB 16 no 60.0 68.4 0.024 0.034 0.011 10 3 no 0.137 0 0 1 71 GLU QB 27 no 70.0 54.1 0.015 0.027 0.013 5 0 no 0.153 0 0 1 74 LEU QB 21 no 100.0 98.0 2.832 2.890 0.058 7 0 no 0.313 0 0 1 79 PHE QB 17 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.134 0 0 1 80 ASN QB 34 no 100.0 94.7 0.027 0.028 0.001 3 0 no 0.178 0 0 1 81 ASP QB 12 no 100.0 97.6 4.083 4.182 0.099 12 1 no 0.493 0 0 1 83 LYS QB 31 no 95.0 21.3 0.012 0.055 0.043 4 0 no 0.409 0 0 1 87 VAL QG 11 no 100.0 99.8 7.942 7.958 0.015 13 0 no 0.171 0 0 1 93 MET QB 30 no 100.0 23.5 0.005 0.020 0.015 4 0 no 0.198 0 0 1 96 VAL QG 26 no 100.0 99.7 0.418 0.420 0.001 5 0 no 0.077 0 0 1 98 ARG QB 29 no 95.0 51.7 0.077 0.149 0.072 4 0 no 0.616 0 1 stop_ save_
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