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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 | stage | program | type | subtype | subsubtype |
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638760 |
6dm7 ![]() ![]() |
30473 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6dm7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 52 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 11.5 _Stereo_assign_list.Deassign_count 11 _Stereo_assign_list.Deassign_percentage 21.2 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 6.102 _Stereo_assign_list.Total_e_high_states 119.147 _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 DG Q2' 20 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 1 DG Q2 52 no 100.0 100.0 5.332 5.334 0.001 2 0 no 0.070 0 0 1 2 DG Q2' 28 no 15.0 13.2 0.005 0.038 0.033 7 1 no 0.513 0 2 1 2 DG Q2 51 no 100.0 100.0 5.284 5.284 0.001 2 0 no 0.052 0 0 1 2 DG Q5' 50 no 45.0 77.6 0.326 0.420 0.094 2 0 yes 1.366 1 1 1 3 DG Q2' 10 no 90.0 45.3 0.015 0.033 0.018 14 0 no 0.504 0 1 1 3 DG Q2 49 no 100.0 100.0 5.238 5.238 0.000 2 0 no 0.033 0 0 1 3 DG Q5' 38 no 100.0 99.5 0.238 0.239 0.001 4 1 no 0.155 0 0 1 4 DG Q2' 6 no 50.0 65.1 0.167 0.256 0.089 16 1 yes 1.072 1 1 1 4 DG Q2 48 no 100.0 100.0 5.248 5.248 0.000 2 0 no 0.051 0 0 1 5 DC Q2' 2 no 100.0 98.3 0.926 0.942 0.016 21 2 no 0.372 0 0 1 5 DC Q4 17 no 100.0 99.9 5.395 5.402 0.007 11 0 no 0.208 0 0 1 5 DC Q5' 33 no 80.0 32.2 0.019 0.058 0.039 6 1 no 0.224 0 0 1 6 DG Q2' 11 no 85.0 99.5 0.563 0.566 0.003 12 2 no 0.182 0 0 1 6 DG Q2 47 no 100.0 100.0 5.122 5.122 0.000 2 0 no 0.040 0 0 1 6 DG Q5' 24 no 75.0 73.5 0.210 0.286 0.076 9 3 no 0.785 0 2 1 7 DG Q2' 23 no 55.0 50.5 0.894 1.770 0.876 9 1 yes 2.419 5 14 1 7 DG Q2 46 no 100.0 100.0 5.272 5.272 0.000 2 0 no 0.034 0 0 1 7 DG Q5' 36 no 30.0 21.1 0.060 0.283 0.223 5 1 yes 1.233 4 4 1 8 DG Q2' 22 yes 100.0 100.0 0.230 0.230 0.000 9 1 no 0.000 0 0 1 8 DG Q2 45 no 100.0 100.0 5.306 5.306 0.001 2 0 no 0.053 0 0 1 8 DG Q5' 32 yes 75.0 47.3 1.196 2.527 1.331 6 1 yes 1.250 4 11 1 9 DG Q2' 7 yes 100.0 99.8 1.025 1.027 0.002 15 0 no 0.115 0 0 1 9 DG Q2 44 no 100.0 100.0 5.265 5.266 0.002 2 0 no 0.056 0 0 1 9 DG Q5' 26 no 40.0 39.5 0.557 1.409 0.852 8 1 yes 1.317 4 24 2 1 DC Q2' 3 no 100.0 71.1 1.180 1.659 0.479 19 2 yes 1.171 2 7 2 1 DC Q4 40 no 100.0 99.8 5.498 5.506 0.008 3 0 no 0.163 0 0 2 1 DC Q5' 19 no 20.0 99.0 0.008 0.008 0.000 9 0 no 0.028 0 0 2 2 DC Q2' 9 no 100.0 99.4 0.326 0.328 0.002 14 0 no 0.108 0 0 2 2 DC Q4 27 no 100.0 99.8 5.635 5.643 0.009 7 0 no 0.135 0 0 2 2 DC Q5' 34 yes 75.0 35.4 0.172 0.485 0.313 6 2 no 0.459 0 0 2 3 DC Q2' 8 no 100.0 100.0 0.599 0.599 0.000 14 0 no 0.000 0 0 2 3 DC Q4 25 no 100.0 99.8 5.666 5.675 0.009 8 0 no 0.169 0 0 2 3 DC Q5' 37 yes 90.0 94.7 0.102 0.108 0.006 4 0 no 0.246 0 0 2 4 DC Q2' 1 no 100.0 99.8 2.005 2.008 0.003 22 2 no 0.158 0 0 2 4 DC Q4 16 no 100.0 99.9 5.419 5.425 0.007 11 0 no 0.106 0 0 2 4 DC Q5' 39 no 30.0 39.3 0.170 0.434 0.263 3 0 yes 1.428 5 5 2 5 DG Q2' 15 no 100.0 99.7 0.152 0.152 0.000 11 0 no 0.083 0 0 2 5 DG Q2 43 no 100.0 100.0 5.258 5.259 0.001 2 0 no 0.066 0 0 2 5 DG Q5' 18 yes 95.0 94.4 0.318 0.337 0.019 10 2 no 0.497 0 0 2 6 DC Q2' 4 no 100.0 100.0 0.529 0.529 0.000 18 0 no 0.000 0 0 2 6 DC Q4 14 no 100.0 99.9 5.684 5.690 0.006 11 0 no 0.092 0 0 2 6 DC Q5' 31 no 40.0 76.3 0.485 0.635 0.150 6 0 yes 1.380 2 16 2 7 DC Q2' 5 no 100.0 94.1 2.870 3.049 0.179 17 2 no 0.961 0 5 2 7 DC Q4 13 no 100.0 99.8 5.699 5.709 0.010 11 0 no 0.122 0 0 2 7 DC Q5' 35 no 65.0 2.3 0.010 0.440 0.430 5 0 yes 1.031 3 7 2 8 DC Q2' 21 no 60.0 60.6 0.009 0.014 0.006 9 1 no 0.194 0 0 2 8 DC Q4 12 no 100.0 99.9 5.498 5.504 0.006 11 0 no 0.112 0 0 2 8 DC Q5' 29 no 70.0 55.4 0.349 0.630 0.281 7 3 no 0.961 0 8 2 9 DC Q2' 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 9 DC Q4 41 no 100.0 99.9 5.496 5.504 0.008 2 0 no 0.115 0 0 2 9 DC Q5' 30 no 50.0 7.3 0.019 0.259 0.240 6 0 yes 0.821 0 10 stop_ save_
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