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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 | cing | stage | program | type | subtype | subsubtype |
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455132 |
5gcn ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5gcn save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 39 _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 24 _Stereo_assign_list.Total_e_low_states 0.324 _Stereo_assign_list.Total_e_high_states 160.858 _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 4 LEU QD 29 no 100.0 100.0 0.589 0.589 0.000 7 0 no 0.012 0 0 1 5 LEU QD 15 no 100.0 99.8 9.203 9.223 0.020 14 0 no 0.170 0 0 1 10 LEU QD 20 no 100.0 100.0 0.624 0.624 0.000 11 3 no 0.040 0 0 1 12 ASN QD 31 no 37.5 80.3 0.139 0.173 0.034 6 0 no 0.186 0 0 1 18 ASN QD 22 no 100.0 100.0 0.733 0.733 0.000 9 0 no 0.029 0 0 1 21 LEU QD 23 no 100.0 100.0 1.747 1.747 0.000 9 2 no 0.000 0 0 1 22 LEU QD 7 no 100.0 100.0 10.234 10.237 0.004 18 3 no 0.103 0 0 1 25 LEU QD 2 no 100.0 99.9 12.793 12.802 0.010 22 2 no 0.145 0 0 1 27 ASN QD 27 no 33.3 100.0 0.139 0.139 0.000 8 0 no 0.005 0 0 1 32 GLN QE 11 no 100.0 99.5 0.407 0.409 0.002 15 0 no 0.071 0 0 1 33 LEU QD 14 no 100.0 99.9 13.948 13.963 0.015 14 0 no 0.168 0 0 1 42 VAL QG 9 no 100.0 99.2 2.323 2.341 0.018 17 0 no 0.140 0 0 1 44 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 VAL QG 13 no 100.0 99.9 9.551 9.559 0.008 14 0 no 0.129 0 0 1 54 VAL QG 8 no 100.0 99.7 14.586 14.636 0.050 18 4 no 0.209 0 0 1 56 LEU QD 5 no 100.0 100.0 29.268 29.276 0.007 21 5 no 0.110 0 0 1 58 ASN QD 28 no 100.0 100.0 0.155 0.155 0.000 7 0 no 0.022 0 0 1 60 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 VAL QG 4 no 100.0 99.8 8.348 8.364 0.016 21 5 no 0.149 0 0 1 70 GLN QE 33 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.205 0 0 1 74 GLN QE 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 VAL QG 1 no 100.0 99.0 3.242 3.275 0.032 24 2 no 0.256 0 0 1 82 LEU QD 17 no 100.0 99.6 4.513 4.530 0.017 13 0 no 0.237 0 0 1 84 VAL QG 3 no 100.0 99.8 7.294 7.305 0.012 21 0 no 0.222 0 0 1 87 ASN QD 34 no 100.0 100.0 0.216 0.216 0.000 3 0 no 0.000 0 0 1 89 GLN QE 21 no 66.7 91.2 0.290 0.318 0.028 9 0 no 0.193 0 0 1 90 VAL QG 19 no 100.0 99.6 1.577 1.583 0.006 11 0 no 0.121 0 0 1 97 LEU QD 16 no 100.0 99.9 3.752 3.756 0.004 13 0 no 0.099 0 0 1 99 ASN QD 26 no 100.0 100.0 0.446 0.446 0.000 8 0 no 0.031 0 0 1 106 GLN QE 25 no 41.7 100.0 0.200 0.200 0.000 8 0 no 0.022 0 0 1 108 GLN QE 24 no 100.0 72.7 0.050 0.069 0.019 8 0 no 0.338 0 0 1 109 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0 1 113 LEU QD 12 no 100.0 99.9 5.544 5.548 0.005 15 2 no 0.142 0 0 1 114 LEU QD 6 no 100.0 99.9 8.532 8.542 0.010 18 1 no 0.392 0 0 1 119 ASN QD 37 no 100.0 100.0 0.072 0.072 0.000 2 0 no 0.000 0 0 1 138 GLN QE 36 no 100.0 100.0 0.069 0.069 0.000 2 0 no 0.000 0 0 1 153 LEU QD 10 no 100.0 100.0 7.699 7.702 0.003 17 1 no 0.121 0 0 1 162 VAL QG 18 no 100.0 100.0 2.254 2.254 0.000 12 0 no 0.023 0 0 1 166 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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