Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538618 | 2lkx RC | 18015 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 17.368
_Stereo_assign_list.Total_e_high_states 50.659
_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 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 ARG QB 15 no 52.9 82.4 0.175 0.213 0.038 10 6 no 0.512 0 1
1 7 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ARG QD 86 no 11.8 61.5 0.049 0.079 0.030 3 0 no 0.719 0 1
1 7 ARG QG 46 no 100.0 0.0 0.000 0.192 0.192 6 0 yes 1.450 1 3
1 9 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLN QE 85 no 58.8 96.9 0.055 0.056 0.002 3 0 no 0.173 0 0
1 14 GLN QE 105 no 100.0 0.0 0.000 0.163 0.163 2 0 no 0.859 0 3
1 14 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 15 LEU QB 6 no 52.9 100.0 0.013 0.013 0.000 15 4 no 0.000 0 0
1 15 LEU QD 3 no 58.8 98.5 0.476 0.483 0.007 19 8 no 0.349 0 0
1 16 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QE 19 no 94.1 38.6 1.148 2.975 1.827 9 1 yes 2.595 8 27
1 16 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 18 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 19 GLU QB 26 no 100.0 83.2 3.554 4.271 0.717 8 1 yes 1.215 1 7
1 19 GLU QG 44 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.266 0 0
1 22 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QB 43 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.292 0 0
1 23 GLN QE 31 no 100.0 61.7 2.206 3.572 1.367 7 1 yes 2.332 10 12
1 23 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 88 no 100.0 78.8 5.065 6.431 1.366 3 1 yes 1.653 2 10
1 24 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QD 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 26 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 27 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QB 17 no 100.0 100.0 1.555 1.555 0.000 9 0 no 0.070 0 0
1 28 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 69 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.296 0 0
1 30 MET QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 34 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QG 66 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.280 0 0
1 35 GLU QB 13 no 100.0 98.6 0.384 0.389 0.006 10 0 no 0.308 0 0
1 35 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 VAL QG 4 no 100.0 100.0 1.088 1.088 0.000 15 0 no 0.000 0 0
1 39 TRP QB 8 no 100.0 99.4 0.451 0.454 0.003 12 0 no 0.125 0 0
1 41 ASN QB 20 no 100.0 100.0 0.033 0.033 0.000 9 2 no 0.007 0 0
1 41 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 42 LEU QB 11 no 100.0 100.0 0.495 0.495 0.000 11 1 no 0.000 0 0
1 42 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ARG QB 7 no 82.4 56.2 0.608 1.083 0.475 14 1 yes 1.793 3 3
1 46 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 46 ARG QG 10 no 29.4 100.0 0.017 0.017 0.000 11 0 no 0.000 0 0
1 47 VAL QG 1 no 100.0 100.0 0.416 0.416 0.000 31 4 no 0.000 0 0
1 48 ARG QB 61 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.422 0 0
1 48 ARG QG 39 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.596 0 1
1 49 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 LYS QB 30 no 100.0 100.0 0.364 0.364 0.000 7 0 no 0.000 0 0
1 52 LYS QD 94 yes 88.2 90.8 0.174 0.192 0.018 2 0 no 0.515 0 1
1 52 LYS QE 2 no 41.2 1.9 0.144 7.532 7.388 22 4 yes 2.179 39 73
1 52 LYS QG 5 no 94.1 65.0 4.613 7.099 2.486 15 2 yes 1.941 11 34
1 53 ASN QB 12 no 41.2 30.9 0.380 1.229 0.849 10 0 yes 1.384 2 19
1 53 ASN QD 18 no 100.0 96.5 2.367 2.453 0.086 9 1 no 0.523 0 1
1 54 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 1 DG Q2' 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 2 DC Q2' 83 no 100.0 100.0 0.047 0.047 0.000 3 0 no 0.324 0 0
2 2 DC Q4 23 yes 94.1 73.5 0.244 0.332 0.088 8 0 no 0.451 0 0
2 4 DC Q2' 82 no 100.0 100.0 0.233 0.233 0.000 3 0 no 0.000 0 0
2 4 DC Q4 22 no 100.0 100.0 0.339 0.339 0.000 8 0 no 0.000 0 0
2 5 DT Q2' 91 no 17.6 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
2 6 DA Q2' 90 no 94.1 100.0 0.075 0.075 0.000 2 0 no 0.000 0 0
2 6 DA Q5' 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 7 DA Q2' 14 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
2 7 DA Q6 108 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 8 DT Q2' 29 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 9 DC Q2' 34 no 100.0 100.0 1.626 1.626 0.000 6 0 no 0.000 0 0
2 9 DC Q4 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 10 DC Q2' 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 10 DC Q4 49 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.150 0 0
2 11 DC Q2' 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 DC Q4 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 12 DC Q2' 16 no 100.0 99.8 2.182 2.186 0.004 9 0 no 0.196 0 0
2 12 DC Q4 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 1 DC Q2' 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 1 DC Q5' 113 no 88.2 93.9 1.751 1.864 0.113 1 0 yes 1.224 1 2
3 2 DG Q2' 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 3 DG Q2' 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 3 DG Q5' 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 4 DG Q2' 51 no 11.8 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 5 DG Q2' 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
3 6 DA Q2' 33 no 76.5 100.0 0.174 0.174 0.000 6 0 no 0.000 0 0
3 6 DA Q6 87 yes 100.0 83.0 0.359 0.432 0.073 3 1 no 0.000 0 0
3 7 DT Q2' 32 no 23.5 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
3 8 DT Q2' 47 no 94.1 97.8 0.423 0.432 0.010 5 0 no 0.314 0 0
3 9 DA Q2' 21 no 5.9 41.7 0.001 0.003 0.002 8 0 no 0.137 0 0
3 9 DA Q5' 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 10 DG Q2' 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 10 DG Q5' 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 11 DA Q2' 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 12 DG Q2' 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_