NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
632437 | 5w77 | 27144 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5w77 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 56 _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 15 _Stereo_assign_list.Total_e_low_states 1.728 _Stereo_assign_list.Total_e_high_states 54.331 _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 DT Q2' 8 no 100.0 97.4 3.566 3.662 0.096 20 6 no 0.296 0 0 1 1 DT Q5' 44 no 100.0 99.8 1.719 1.723 0.003 8 2 no 0.068 0 0 1 2 DG Q2' 18 no 100.0 30.5 0.063 0.208 0.144 18 8 no 0.360 0 0 1 2 DG Q5' 10 no 100.0 98.7 4.147 4.199 0.053 20 8 no 0.166 0 0 1 3 DA Q2' 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 3 DA Q5' 17 no 100.0 0.0 0.000 0.017 0.017 18 8 no 0.151 0 0 1 4 DG Q2' 28 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0 1 4 DG Q2 56 no 100.0 99.2 2.346 2.363 0.018 1 0 no 0.164 0 0 1 4 DG Q5' 39 no 100.0 100.0 0.036 0.036 0.000 12 4 no 0.249 0 0 1 5 DG Q2' 29 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0 1 5 DG Q2 47 no 100.0 99.2 5.182 5.226 0.044 2 0 no 0.201 0 0 1 5 DG Q5' 42 no 100.0 100.0 0.189 0.189 0.000 10 4 no 0.000 0 0 1 6 DG Q2' 20 no 100.0 0.0 0.000 0.009 0.009 17 4 no 0.113 0 0 1 6 DG Q2 55 no 100.0 99.0 1.900 1.920 0.020 1 0 no 0.157 0 0 1 6 DG Q5' 30 no 100.0 95.5 0.027 0.028 0.001 15 4 no 0.083 0 0 1 7 DT Q2' 16 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.134 0 0 1 7 DT Q5' 27 no 66.7 45.5 0.056 0.123 0.067 16 4 no 0.447 0 0 1 8 DG Q2' 26 no 100.0 0.3 0.000 0.047 0.047 16 4 no 0.318 0 0 1 8 DG Q2 54 no 100.0 99.3 3.067 3.089 0.022 1 0 no 0.172 0 0 1 8 DG Q5' 15 no 100.0 0.0 0.000 0.008 0.008 18 8 no 0.250 0 0 1 9 DG Q2' 14 no 40.0 0.6 0.000 0.063 0.063 18 8 no 0.416 0 0 1 9 DG Q2 46 no 100.0 97.9 5.626 5.748 0.122 2 0 no 0.389 0 0 1 9 DG Q5' 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 10 DG Q2' 41 no 100.0 100.0 0.003 0.003 0.000 10 2 no 0.000 0 0 1 10 DG Q2 53 no 100.0 99.1 2.911 2.937 0.026 1 0 no 0.180 0 0 1 10 DG Q5' 40 no 100.0 34.1 0.033 0.096 0.063 11 7 no 0.416 0 0 1 11 DT Q2' 34 no 100.0 93.1 0.009 0.009 0.001 13 2 no 0.278 0 0 1 11 DT Q5' 21 no 73.3 75.4 0.358 0.474 0.117 17 5 no 0.901 0 1 1 12 DA Q2' 13 no 33.3 100.0 0.102 0.102 0.000 18 8 no 0.000 0 0 1 12 DA Q5' 3 no 60.0 56.3 0.340 0.604 0.264 21 6 no 0.901 0 1 1 13 DG Q2' 6 no 20.0 37.5 0.060 0.160 0.100 21 8 no 0.412 0 0 1 13 DG Q2 52 no 100.0 99.5 2.306 2.317 0.011 1 0 no 0.131 0 0 1 13 DG Q5' 5 no 86.7 98.8 0.330 0.334 0.004 21 8 no 0.133 0 0 1 14 DG Q2' 33 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.130 0 0 1 14 DG Q2 45 no 100.0 98.5 5.991 6.085 0.094 2 0 no 0.322 0 0 1 14 DG Q5' 9 no 100.0 0.0 0.000 0.008 0.008 20 8 no 0.205 0 0 1 15 DG Q2' 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 15 DG Q2 51 no 100.0 98.3 2.010 2.044 0.034 1 0 no 0.201 0 0 1 15 DG Q5' 32 no 100.0 100.0 0.032 0.032 0.000 14 4 no 0.000 0 0 1 16 DT Q2' 25 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 16 DT Q5' 24 no 100.0 100.0 0.044 0.044 0.000 16 4 no 0.000 0 0 1 17 DG Q2' 7 no 100.0 0.0 0.000 0.113 0.113 20 4 no 0.391 0 0 1 17 DG Q2 50 no 100.0 99.5 3.074 3.090 0.017 1 0 no 0.143 0 0 1 17 DG Q5' 36 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 18 DG Q2' 23 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.135 0 0 1 18 DG Q2 49 no 100.0 98.7 2.593 2.627 0.034 1 0 no 0.214 0 0 1 18 DG Q5' 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 19 DG Q2' 11 no 100.0 100.0 1.177 1.177 0.000 19 6 no 0.000 0 0 1 19 DG Q2 48 no 100.0 98.8 2.782 2.815 0.033 1 0 no 0.192 0 0 1 19 DG Q5' 31 no 100.0 100.0 0.026 0.026 0.000 14 4 no 0.000 0 0 1 20 DT Q2' 1 no 100.0 0.0 0.000 0.008 0.008 24 8 no 0.134 0 0 1 20 DT Q5' 2 no 40.0 1.3 0.000 0.026 0.026 21 5 no 0.171 0 0 1 21 DA Q2' 4 no 100.0 100.0 0.496 0.496 0.000 21 8 no 0.000 0 0 1 21 DA Q5' 19 no 93.3 3.9 0.001 0.038 0.036 18 9 no 0.182 0 0 1 22 DA Q2' 22 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 22 DA Q5' 12 no 100.0 0.0 0.000 0.000 0.000 19 8 no 0.000 0 0 stop_ save_
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