Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
486010 | 2knf RC | 16466 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2knf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 35.7
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 75.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1030.143
_Stereo_assign_list.Total_e_high_states 1229.425
_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 6 MET QB 3 no 100.0 18.7 37.800 201.794 163.994 13 0 yes 6.695 140 180
1 7 PHE QB 5 no 100.0 81.7 2.865 3.507 0.642 9 0 yes 1.027 1 17
1 17 ARG QB 1 yes 100.0 1.7 5.553 336.434 330.881 15 0 yes 9.751 200 230
1 26 CYS QB 7 no 100.0 3.8 3.097 82.395 79.298 7 0 yes 6.034 60 60
1 27 GLN QB 2 no 100.0 25.5 8.008 31.388 23.380 14 0 yes 3.467 100 120
1 29 TRP QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 13 no 70.0 8.0 2.164 27.033 24.869 5 0 yes 5.780 36 49
1 33 GLU QB 27 no 100.0 28.9 2.361 8.157 5.796 2 0 yes 2.473 20 20
1 33 GLU QG 26 yes 100.0 84.1 6.736 8.007 1.270 2 0 yes 1.227 20 20
1 35 HIS QB 25 yes 100.0 69.7 0.565 0.811 0.246 2 0 yes 0.586 0 13
1 37 HIS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 SER QB 24 yes 100.0 71.4 1.280 1.793 0.514 2 0 yes 0.781 0 20
1 47 ARG QB 23 no 100.0 34.7 0.059 0.170 0.111 2 0 no 0.389 0 0
1 51 GLU QB 12 yes 100.0 62.7 7.297 11.639 4.342 5 0 yes 2.368 20 20
1 52 LYS QB 9 no 90.0 2.3 0.347 14.934 14.587 6 0 yes 3.484 40 62
1 53 ASN QB 11 no 100.0 23.6 7.818 33.102 25.284 5 0 yes 5.403 20 20
1 54 TYR QB 22 yes 100.0 93.8 0.727 0.775 0.048 2 0 no 0.279 0 0
1 57 ASN QB 8 no 100.0 18.6 14.178 76.305 62.126 6 0 yes 6.364 80 80
1 59 ASP QB 21 no 100.0 49.6 2.411 4.857 2.446 2 0 yes 1.869 20 20
1 66 TRP QB 20 no 100.0 45.3 9.966 22.001 12.036 2 0 yes 3.647 20 20
1 67 CYS QB 6 yes 100.0 24.8 13.946 56.196 42.250 7 0 yes 5.256 42 57
1 68 TYR QB 19 yes 100.0 55.1 0.157 0.285 0.128 3 0 no 0.375 0 0
1 76 TYR QB 10 yes 100.0 29.3 24.327 83.123 58.796 5 0 yes 8.033 20 20
1 78 TYR QB 18 no 100.0 54.1 0.003 0.006 0.003 3 0 no 0.232 0 0
1 79 CYS QB 4 no 100.0 19.7 37.994 192.961 154.967 9 0 yes 9.222 84 100
1 80 ASP QB 15 yes 100.0 45.3 0.103 0.227 0.124 4 0 no 0.371 0 0
1 83 GLN QB 14 no 100.0 31.7 9.482 29.880 20.398 4 0 yes 4.316 40 40
1 84 CYS QB 17 no 80.0 2.3 0.039 1.646 1.607 3 0 yes 1.320 20 20
stop_
save_