NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
468455 | 1a24 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a24 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 58 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 12.1 _Stereo_assign_list.Deassign_count 14 _Stereo_assign_list.Deassign_percentage 24.1 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 21.060 _Stereo_assign_list.Total_e_high_states 35.333 _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 3 TYR QB 30 no 60.0 11.6 0.024 0.202 0.179 4 0 no 0.927 0 5 1 7 LYS QB 50 no 100.0 99.7 0.774 0.776 0.002 2 0 no 0.104 0 0 1 8 GLN QB 58 yes 80.0 59.5 0.335 0.563 0.228 1 0 yes 1.196 1 5 1 9 TYR QB 49 no 100.0 100.0 0.251 0.251 0.000 2 0 no 0.000 0 0 1 15 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 21 GLN QB 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.123 0 0 1 22 VAL QG 16 no 65.0 99.8 0.072 0.072 0.000 7 0 no 0.037 0 0 1 23 LEU QB 56 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.103 0 0 1 23 LEU QD 3 no 95.0 35.6 0.756 2.125 1.368 24 2 yes 0.776 0 53 1 25 PHE QB 31 no 15.0 2.7 0.006 0.240 0.234 4 3 yes 1.139 5 19 1 26 PHE QB 47 no 90.0 90.4 0.016 0.017 0.002 2 0 no 0.069 0 0 1 29 PHE QB 14 no 55.0 27.0 0.090 0.332 0.242 9 5 no 0.823 0 6 1 39 VAL QG 21 no 100.0 25.4 0.056 0.222 0.166 6 0 no 0.749 0 7 1 51 PRO QB 33 no 100.0 100.0 0.011 0.011 0.000 3 0 no 0.182 0 0 1 52 GLU QB 46 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.102 0 0 1 58 LYS QB 27 no 60.0 35.4 0.093 0.262 0.169 5 0 yes 0.908 0 10 1 58 LYS QG 45 no 5.0 74.8 0.002 0.003 0.001 2 0 no 0.068 0 0 1 59 TYR QB 35 no 100.0 0.0 0.000 0.324 0.324 3 3 yes 0.747 0 16 1 60 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 61 VAL QG 7 no 100.0 34.4 1.845 5.360 3.515 17 4 yes 1.695 20 67 1 64 MET QB 26 no 55.0 94.5 0.081 0.086 0.005 6 4 no 0.166 0 0 1 68 LEU QB 44 no 50.0 72.5 0.007 0.010 0.003 2 0 no 0.159 0 0 1 78 VAL QG 8 yes 80.0 3.6 0.166 4.638 4.472 14 0 yes 1.778 34 100 1 82 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 VAL QG 13 no 15.0 2.5 0.002 0.069 0.067 9 0 no 0.428 0 0 1 86 ASP QB 42 no 95.0 93.1 0.049 0.053 0.004 2 0 no 0.079 0 0 1 88 VAL QG 2 no 75.0 9.2 0.278 3.014 2.736 26 1 yes 1.034 4 76 1 90 VAL QG 11 no 100.0 2.0 0.003 0.160 0.157 11 0 no 0.502 0 2 1 91 PRO QB 24 no 100.0 85.3 0.536 0.629 0.092 6 3 yes 0.681 0 15 1 93 PHE QB 54 no 75.0 99.7 0.268 0.268 0.001 1 0 no 0.106 0 0 1 96 VAL QG 4 no 100.0 50.4 1.646 3.265 1.618 21 1 yes 1.022 1 55 1 98 LYS QB 41 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.151 0 0 1 103 ARG QD 53 no 35.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0 1 104 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 VAL QG 10 yes 95.0 60.8 1.078 1.773 0.695 12 4 yes 1.101 3 22 1 129 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 130 VAL QG 17 no 20.0 100.0 0.003 0.003 0.000 7 2 no 0.000 0 0 1 134 LEU QB 20 no 0.0 0.0 0.000 0.193 0.193 6 0 no 0.789 0 6 1 135 VAL QG 19 yes 100.0 95.4 0.242 0.253 0.012 6 0 no 0.230 0 0 1 137 GLN QB 39 no 90.0 99.9 0.051 0.051 0.000 2 0 no 0.028 0 0 1 145 VAL QG 1 no 85.0 31.7 0.389 1.229 0.839 26 1 no 0.964 0 22 1 147 LEU QD 5 no 80.0 22.4 0.389 1.738 1.349 21 6 yes 1.035 1 47 1 150 VAL QG 6 no 100.0 77.7 1.424 1.833 0.409 17 3 no 0.773 0 7 1 153 MET QB 25 yes 100.0 68.4 0.488 0.713 0.225 6 4 no 0.190 0 0 1 155 VAL QG 9 yes 100.0 56.8 0.794 1.398 0.604 13 0 yes 0.961 0 19 1 156 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 159 TYR QB 18 no 100.0 10.7 0.045 0.419 0.374 7 4 no 0.828 0 8 1 161 LEU QD 32 yes 100.0 96.6 0.215 0.223 0.007 4 4 no 0.190 0 0 1 163 PRO QB 51 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0 1 167 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 171 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 172 ASP QB 28 no 100.0 0.0 0.000 0.004 0.004 5 1 no 0.231 0 0 1 173 VAL QG 23 no 5.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 175 VAL QG 12 no 35.0 9.6 0.033 0.345 0.312 10 0 yes 1.005 1 9 1 182 VAL QG 15 no 100.0 97.9 1.597 1.630 0.034 7 0 no 0.545 0 1 1 184 TYR QB 36 no 100.0 99.6 0.006 0.006 0.000 2 0 no 0.119 0 0 1 185 LEU QD 29 no 60.0 22.8 0.121 0.531 0.410 5 4 no 0.828 0 9 stop_ save_
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