NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
575466 | 2mmb | 19851 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmb save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 32 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 21.9 _Stereo_assign_list.Deassign_count 13 _Stereo_assign_list.Deassign_percentage 40.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 30.221 _Stereo_assign_list.Total_e_high_states 154.245 _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 11 VAL QG 30 no 55.0 99.4 0.023 0.023 0.000 2 0 no 0.051 0 0 1 17 LEU QD 26 no 55.0 9.0 0.379 4.210 3.831 4 1 yes 3.613 16 21 1 19 GLN QE 24 yes 100.0 75.8 0.972 1.283 0.311 5 2 no 0.091 0 0 1 20 ASN QD 21 no 100.0 99.8 4.076 4.083 0.007 7 2 no 0.097 0 0 1 21 VAL QG 16 no 60.0 46.4 3.018 6.498 3.480 10 3 yes 2.240 13 35 1 22 LEU QD 10 no 95.0 99.7 10.320 10.349 0.030 18 6 no 0.609 0 1 1 28 ASN QD 23 no 30.0 39.9 0.089 0.222 0.134 5 1 yes 1.198 2 4 1 31 LEU QD 5 no 90.0 79.3 1.961 2.473 0.512 22 7 yes 1.424 4 7 1 34 PHE QD 8 no 100.0 99.8 54.467 54.562 0.095 19 5 no 0.136 0 0 1 35 GLY QA 7 no 95.0 99.5 0.769 0.773 0.004 20 0 no 0.085 0 0 1 36 GLN QE 18 yes 95.0 99.8 2.526 2.531 0.005 9 1 no 0.084 0 0 1 40 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 42 GLY QA 28 no 90.0 79.1 0.006 0.007 0.001 3 0 no 0.338 0 0 1 44 GLY QA 15 no 100.0 99.1 0.415 0.419 0.004 10 0 no 0.093 0 0 1 47 GLY QA 20 no 45.0 78.6 0.093 0.118 0.025 8 0 no 0.357 0 0 1 50 GLN QE 29 no 70.0 82.1 0.826 1.006 0.180 3 1 yes 1.797 9 13 1 52 LEU QD 4 no 70.0 43.7 3.262 7.457 4.195 23 5 yes 2.614 57 86 1 54 ASN QD 11 yes 100.0 99.9 1.078 1.080 0.002 13 2 no 0.091 0 0 1 56 GLN QE 19 no 90.0 95.4 0.385 0.403 0.019 9 3 no 0.537 0 1 1 60 VAL QG 2 no 65.0 52.5 5.215 9.928 4.713 26 4 yes 2.383 80 131 1 66 GLN QE 6 yes 90.0 90.9 2.619 2.882 0.262 21 4 yes 1.644 1 3 1 67 GLY QA 27 no 100.0 98.3 0.808 0.821 0.014 4 2 no 0.145 0 0 1 70 LEU QD 1 no 70.0 44.2 6.785 15.335 8.549 32 4 yes 2.245 69 90 1 77 GLN QE 13 no 75.0 38.0 0.526 1.386 0.859 13 7 yes 1.683 8 10 1 82 GLN QE 31 no 45.0 99.3 0.283 0.285 0.002 1 0 no 0.200 0 0 1 84 GLN QE 14 no 75.0 95.9 0.281 0.293 0.012 12 2 no 0.295 0 0 1 85 GLN QE 25 yes 95.0 97.6 2.166 2.220 0.054 4 1 yes 1.007 1 1 1 87 ASN QD 17 no 100.0 95.3 1.108 1.162 0.054 10 4 no 0.270 0 0 1 89 ASN QD 22 no 55.0 63.0 0.063 0.100 0.037 6 2 no 0.666 0 1 1 90 ASN QD 12 yes 100.0 98.3 0.508 0.517 0.009 13 3 no 0.105 0 0 1 99 LEU QD 9 no 65.0 71.7 6.633 9.248 2.615 18 3 yes 2.493 51 79 1 106 LEU QD 3 yes 100.0 98.4 12.365 12.572 0.206 25 9 yes 1.077 1 5 stop_ save_
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