NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
580535 | 2mo7 | 19925 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mo7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 10.0 _Stereo_assign_list.Deassign_count 24 _Stereo_assign_list.Deassign_percentage 60.0 _Stereo_assign_list.Model_count 11 _Stereo_assign_list.Total_e_low_states 724.351 _Stereo_assign_list.Total_e_high_states 1079.283 _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 DC Q2' 10 no 100.0 36.7 19.042 51.957 32.914 16 4 yes 3.960 70 89 1 1 DC Q4 40 no 100.0 99.5 3.097 3.112 0.015 1 0 no 0.177 0 0 1 2 DG Q2' 2 no 100.0 27.6 21.587 78.167 56.581 20 8 yes 5.335 88 171 1 2 DG Q2 39 no 100.0 99.8 3.080 3.086 0.007 1 0 no 0.128 0 0 1 3 DC Q2' 18 no 100.0 11.0 6.559 59.696 53.137 12 4 yes 3.487 84 88 1 3 DC Q4 38 no 100.0 99.7 3.184 3.193 0.008 1 0 no 0.146 0 0 1 4 DA Q2' 22 no 100.0 56.5 3.031 5.366 2.335 8 0 yes 1.019 1 44 1 5 DA Q2' 20 yes 100.0 20.4 2.993 14.705 11.712 9 0 yes 2.487 27 57 1 5 DA Q6 37 no 100.0 99.9 2.794 2.796 0.003 1 0 no 0.101 0 0 1 6 DA Q2' 14 no 100.0 68.7 16.486 23.982 7.496 13 1 yes 1.764 23 66 1 6 DA Q6 36 no 100.0 99.7 2.800 2.808 0.007 1 0 no 0.155 0 0 1 7 DT Q2' 16 no 100.0 65.2 11.573 17.743 6.170 13 2 yes 1.351 33 64 1 8 DT Q2' 12 no 100.0 60.2 24.179 40.167 15.987 15 3 yes 2.291 66 99 1 9 DC Q2' 8 no 100.0 46.8 19.076 40.795 21.719 17 6 yes 1.794 55 97 1 10 DG Q2' 4 yes 100.0 5.9 4.023 68.740 64.717 19 8 yes 4.803 99 156 1 10 DG Q2 35 no 100.0 99.7 3.234 3.244 0.010 1 0 no 0.158 0 0 1 11 DC Q2' 6 no 100.0 12.3 10.973 89.547 78.574 18 5 yes 4.216 99 162 1 11 DC Q4 34 no 100.0 99.8 3.052 3.059 0.007 1 0 no 0.120 0 0 1 12 DG Q2' 24 no 100.0 64.1 14.766 23.029 8.263 8 1 yes 1.630 33 47 1 12 DG Q2 33 no 100.0 99.6 3.061 3.072 0.011 1 0 no 0.153 0 0 2 1 DC Q2' 9 no 100.0 37.2 18.335 49.263 30.928 16 4 yes 3.747 66 88 2 1 DC Q4 32 no 100.0 99.6 2.996 3.007 0.011 1 0 no 0.172 0 0 2 2 DG Q2' 1 no 100.0 27.0 21.235 78.553 57.318 20 8 yes 5.344 88 168 2 2 DG Q2 31 no 100.0 99.8 3.131 3.139 0.008 1 0 no 0.110 0 0 2 3 DC Q2' 17 no 100.0 10.8 6.582 61.192 54.610 12 4 yes 3.468 88 88 2 3 DC Q4 30 no 100.0 99.8 3.136 3.142 0.006 1 0 no 0.152 0 0 2 4 DA Q2' 21 no 100.0 54.4 2.957 5.431 2.474 8 0 yes 0.986 0 47 2 5 DA Q2' 19 yes 100.0 15.3 2.137 13.987 11.850 9 0 yes 2.430 29 61 2 5 DA Q6 29 no 100.0 99.8 2.841 2.846 0.005 1 0 no 0.111 0 0 2 6 DA Q2' 13 no 100.0 68.7 16.153 23.515 7.362 13 1 yes 1.821 30 66 2 6 DA Q6 28 no 100.0 99.8 2.765 2.770 0.005 1 0 no 0.129 0 0 2 7 DT Q2' 15 no 100.0 63.7 11.001 17.260 6.259 13 2 yes 1.441 31 66 2 8 DT Q2' 11 no 100.0 60.2 24.360 40.451 16.091 15 3 yes 2.358 66 98 2 9 DC Q2' 7 no 100.0 46.4 19.343 41.646 22.302 17 6 yes 1.779 57 100 2 10 DG Q2' 3 yes 100.0 5.7 3.908 68.562 64.654 19 8 yes 4.776 99 153 2 10 DG Q2 27 no 100.0 99.7 3.203 3.213 0.009 1 0 no 0.162 0 0 2 11 DC Q2' 5 no 100.0 11.1 9.894 89.168 79.273 18 5 yes 4.478 99 164 2 11 DC Q4 26 no 100.0 99.7 3.123 3.131 0.009 1 0 no 0.163 0 0 2 12 DG Q2' 23 no 100.0 58.5 16.210 27.704 11.494 8 1 yes 1.866 33 63 2 12 DG Q2 25 no 100.0 99.7 3.033 3.042 0.009 1 0 no 0.137 0 0 stop_ save_
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