Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428116 | 2i2h RC | 15069 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i2h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 14
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 14.3
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 63.591
_Stereo_assign_list.Total_e_high_states 72.048
_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 2 GLY QA 14 no 100.0 0.0 0.000 5.695 5.695 2 0 yes 3.686 44 44
1 4 LEU QB 7 no 40.9 10.4 0.311 2.988 2.677 13 4 yes 1.406 20 101
1 4 LEU QD 3 no 68.2 19.7 1.351 6.849 5.498 17 4 yes 3.466 44 112
1 5 SER QB 10 no 63.6 2.5 0.114 4.586 4.473 6 0 yes 2.296 24 50
1 9 ARG QB 1 yes 81.8 10.1 0.526 5.209 4.683 19 0 yes 1.697 41 88
1 10 LEU QB 4 no 72.7 14.7 1.172 7.963 6.792 16 4 yes 2.393 55 167
1 10 LEU QD 2 no 72.7 21.7 2.532 11.659 9.127 17 4 yes 2.738 55 136
1 11 PHE QB 6 yes 100.0 33.7 0.516 1.532 1.016 13 0 yes 1.047 1 29
1 12 ASN QB 9 no 59.1 4.3 0.053 1.243 1.191 6 0 yes 1.125 9 38
1 13 ARG QB 13 no 72.7 6.1 0.684 11.142 10.458 5 0 yes 2.307 83 97
1 14 SER QB 8 no 63.6 11.6 0.643 5.548 4.905 6 0 yes 2.209 41 66
1 15 PHE QB 5 no 68.2 3.2 0.201 6.227 6.025 15 0 yes 1.674 57 132
1 17 GLN QB 12 no 81.8 38.2 0.219 0.573 0.354 6 4 yes 1.480 4 18
1 17 GLN QG 11 no 90.9 16.2 0.135 0.832 0.697 6 4 yes 1.207 4 16
stop_
save_