Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428165 | 2i2j RC | 15068 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i2j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 12
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 8.3
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 34
_Stereo_assign_list.Total_e_low_states 139.789
_Stereo_assign_list.Total_e_high_states 155.842
_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 4 LEU QD 5 no 52.9 4.8 1.024 21.111 20.087 12 0 yes 4.577 144 250
1 9 ARG QB 4 no 58.8 2.6 0.426 16.591 16.165 12 0 yes 2.786 173 256
1 10 LEU QB 3 no 61.8 6.9 1.536 22.330 20.795 13 0 yes 2.425 247 313
1 11 PHE QB 1 no 88.2 4.9 1.271 25.845 24.575 19 0 yes 5.009 150 298
1 12 ASN QB 8 no 67.6 22.7 1.226 5.396 4.170 7 0 yes 1.913 71 93
1 14 SER QB 11 no 58.8 9.1 0.624 6.876 6.252 3 0 yes 2.310 60 87
1 15 PHE QB 2 yes 100.0 42.5 5.668 13.331 7.663 15 0 yes 2.276 88 205
1 17 GLN QB 6 no 47.1 5.4 0.596 10.972 10.376 11 2 yes 2.680 119 165
1 17 GLN QG 12 no 73.5 12.5 0.764 6.091 5.327 3 2 yes 2.588 74 79
1 19 LEU QB 7 no 67.6 22.3 2.718 12.204 9.486 9 0 yes 2.211 110 237
1 20 GLY QA 10 no 2.9 0.0 0.000 0.217 0.217 4 0 yes 1.862 2 2
1 21 LYS QB 9 no 55.9 1.3 0.201 14.876 14.676 6 0 yes 3.728 154 194
stop_
save_