Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
494149 | 2l76 RC | 17345 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l76
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 112
_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 20
_Stereo_assign_list.Total_e_low_states 0.491
_Stereo_assign_list.Total_e_high_states 249.308
_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 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 VAL QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QB 83 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.121 0 0
1 9 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 109 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0
1 13 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 66 no 100.0 99.6 0.201 0.202 0.001 12 8 no 0.121 0 0
1 15 LEU QD 76 no 100.0 100.0 2.033 2.033 0.000 10 6 no 0.000 0 0
1 16 PRO QD 46 no 100.0 99.2 0.805 0.811 0.006 17 6 no 0.151 0 0
1 17 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PRO QB 87 no 90.0 98.4 0.828 0.841 0.013 7 3 no 0.283 0 0
1 19 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ARG QG 80 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.154 0 0
1 21 LEU QB 22 no 95.0 99.9 0.478 0.478 0.000 23 10 no 0.073 0 0
1 21 LEU QD 16 no 100.0 99.2 1.109 1.119 0.009 29 12 no 0.217 0 0
1 23 PRO QB 85 no 100.0 100.0 0.209 0.209 0.000 7 0 no 0.003 0 0
1 23 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 24 LEU QB 20 no 100.0 100.0 0.926 0.927 0.000 25 14 no 0.034 0 0
1 24 LEU QD 4 no 100.0 99.9 12.398 12.415 0.017 45 20 no 0.150 0 0
1 25 LYS QB 19 no 100.0 99.8 1.869 1.873 0.004 25 11 no 0.117 0 0
1 25 LYS QD 40 no 90.0 98.6 0.373 0.378 0.005 18 7 no 0.220 0 0
1 25 LYS QE 49 no 5.0 0.0 0.000 0.021 0.021 16 6 no 0.188 0 0
1 25 LYS QG 52 no 65.0 99.7 0.346 0.347 0.001 15 2 no 0.119 0 0
1 26 ILE QG 17 no 100.0 97.7 1.446 1.479 0.034 26 9 no 0.263 0 0
1 27 ARG QB 42 no 25.0 97.9 0.179 0.183 0.004 17 0 no 0.130 0 0
1 27 ARG QD 79 no 100.0 0.0 0.000 0.018 0.018 8 0 no 0.312 0 0
1 27 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 ARG QB 70 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.081 0 0
1 29 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 LEU QB 63 no 100.0 99.7 0.723 0.725 0.002 12 2 no 0.196 0 0
1 33 VAL QG 25 no 100.0 100.0 7.938 7.938 0.000 22 4 no 0.024 0 0
1 34 ARG QG 34 no 100.0 100.0 1.706 1.706 0.000 20 6 no 0.061 0 0
1 35 LEU QB 61 no 100.0 99.8 0.970 0.971 0.002 13 8 no 0.103 0 0
1 35 LEU QD 2 no 100.0 100.0 10.052 10.053 0.001 48 22 no 0.064 0 0
1 36 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 PRO QD 78 no 100.0 99.9 0.611 0.612 0.000 9 3 no 0.055 0 0
1 36 PRO QG 88 no 100.0 97.7 0.066 0.068 0.002 7 5 no 0.103 0 0
1 37 LEU QB 41 no 100.0 99.8 2.016 2.020 0.003 18 12 no 0.146 0 0
1 37 LEU QD 5 no 100.0 99.8 12.528 12.558 0.030 45 27 no 0.256 0 0
1 38 ARG QB 24 no 100.0 99.9 1.802 1.804 0.002 23 11 no 0.167 0 0
1 38 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 ARG QG 82 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.217 0 0
1 39 MET QB 67 no 100.0 100.0 0.498 0.498 0.000 11 3 no 0.000 0 0
1 39 MET QG 77 no 65.0 99.1 0.388 0.392 0.004 9 0 no 0.161 0 0
1 40 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QB 39 no 40.0 87.6 0.036 0.041 0.005 18 6 no 0.249 0 0
1 41 GLU QG 18 no 100.0 99.8 4.941 4.949 0.008 25 10 no 0.146 0 0
1 42 PRO QB 51 no 100.0 99.9 3.925 3.927 0.002 15 2 no 0.143 0 0
1 42 PRO QD 64 no 100.0 99.9 1.900 1.902 0.002 12 4 no 0.078 0 0
1 42 PRO QG 57 no 100.0 100.0 1.644 1.644 0.000 14 5 no 0.000 0 0
1 43 LEU QB 35 no 100.0 100.0 0.629 0.629 0.000 20 7 no 0.000 0 0
1 43 LEU QD 3 no 100.0 99.9 22.258 22.280 0.022 48 23 no 0.210 0 0
1 44 GLN QB 58 no 100.0 99.6 2.104 2.112 0.008 14 9 no 0.146 0 0
1 44 GLN QE 55 no 100.0 99.9 0.447 0.448 0.000 15 9 no 0.070 0 0
1 46 VAL QG 7 no 100.0 100.0 11.625 11.626 0.001 43 21 no 0.064 0 0
1 47 VAL QG 33 no 100.0 0.0 0.000 0.001 0.001 20 6 no 0.059 0 0
1 48 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 50 MET QB 31 no 100.0 100.0 4.133 4.134 0.001 20 4 no 0.100 0 0
1 50 MET QG 32 no 100.0 99.9 0.548 0.548 0.000 20 5 no 0.052 0 0
1 53 HIS QB 62 no 100.0 99.9 0.856 0.857 0.001 12 0 no 0.084 0 0
1 54 LEU QB 36 no 100.0 100.0 2.819 2.819 0.000 20 9 no 0.000 0 0
1 54 LEU QD 12 no 100.0 99.8 7.244 7.258 0.014 34 12 no 0.166 0 0
1 56 VAL QG 6 no 100.0 100.0 16.759 16.759 0.001 43 17 no 0.075 0 0
1 57 SER QB 48 no 100.0 98.8 0.733 0.742 0.009 17 8 no 0.122 0 0
1 58 PRO QB 43 no 80.0 88.7 0.174 0.197 0.022 17 3 no 0.198 0 0
1 58 PRO QD 72 no 90.0 95.1 0.094 0.099 0.005 10 3 no 0.214 0 0
1 58 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 60 ARG QB 28 no 100.0 99.9 2.244 2.246 0.002 21 9 no 0.164 0 0
1 60 ARG QD 23 no 100.0 99.8 1.810 1.814 0.004 23 11 no 0.102 0 0
1 60 ARG QG 65 no 100.0 100.0 0.313 0.313 0.000 12 5 no 0.030 0 0
1 61 ILE QG 21 no 100.0 100.0 0.601 0.601 0.000 23 5 no 0.000 0 0
1 62 LEU QB 26 no 100.0 98.8 1.276 1.292 0.016 22 9 no 0.146 0 0
1 62 LEU QD 15 no 100.0 100.0 7.201 7.201 0.000 29 12 no 0.056 0 0
1 63 LEU QB 30 no 100.0 100.0 0.563 0.563 0.000 21 11 no 0.000 0 0
1 63 LEU QD 10 no 100.0 99.9 3.659 3.663 0.004 37 14 no 0.133 0 0
1 64 LEU QD 9 no 100.0 99.6 13.315 13.368 0.053 37 11 no 0.293 0 0
1 65 PHE QB 47 no 100.0 100.0 3.712 3.713 0.000 17 7 no 0.043 0 0
1 67 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 69 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.056 0 0
1 70 LEU QB 38 no 100.0 99.9 1.769 1.772 0.002 19 9 no 0.111 0 0
1 70 LEU QD 13 no 100.0 99.9 8.897 8.903 0.006 32 12 no 0.121 0 0
1 71 SER QB 56 no 100.0 100.0 0.624 0.624 0.000 14 1 no 0.029 0 0
1 72 PRO QG 71 no 100.0 99.0 0.803 0.811 0.008 10 3 no 0.185 0 0
1 76 PRO QB 59 no 100.0 99.5 0.921 0.926 0.004 14 11 no 0.179 0 0
1 76 PRO QD 54 no 100.0 100.0 0.479 0.479 0.000 15 5 no 0.037 0 0
1 76 PRO QG 53 no 100.0 97.1 0.748 0.770 0.022 15 4 no 0.256 0 0
1 77 ARG QB 45 no 95.0 100.0 0.177 0.177 0.000 17 4 no 0.000 0 0
1 77 ARG QG 69 no 100.0 100.0 0.062 0.062 0.000 10 2 no 0.000 0 0
1 79 LEU QB 29 no 100.0 100.0 0.090 0.090 0.000 21 11 no 0.026 0 0
1 79 LEU QD 8 no 100.0 99.9 15.217 15.237 0.020 39 19 no 0.247 0 0
1 81 LEU QB 27 no 100.0 97.1 0.546 0.562 0.016 22 12 no 0.247 0 0
1 81 LEU QD 1 no 100.0 99.9 15.177 15.194 0.017 52 27 no 0.173 0 0
1 82 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 VAL QG 60 no 100.0 100.0 1.696 1.696 0.000 13 2 no 0.066 0 0
1 85 ASP QB 73 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.068 0 0
1 86 ILE QG 44 no 100.0 99.9 1.119 1.120 0.001 17 4 no 0.119 0 0
1 87 ILE QG 14 no 100.0 99.6 0.997 1.002 0.004 29 9 no 0.120 0 0
1 88 ASP QB 50 no 100.0 99.6 0.217 0.218 0.001 16 7 no 0.095 0 0
1 89 CYS QB 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 90 VAL QG 37 no 100.0 100.0 9.771 9.771 0.001 19 5 no 0.080 0 0
1 91 VAL QG 11 no 100.0 99.9 9.447 9.455 0.007 35 14 no 0.129 0 0
1 92 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_