Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569275 | 2m9o RC | 19304 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.964
_Stereo_assign_list.Total_e_high_states 45.017
_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 LEU QB 8 no 100.0 93.5 0.389 0.416 0.027 9 0 no 0.358 0 0
1 2 LEU QD 17 no 80.0 100.0 0.614 0.614 0.000 4 0 no 0.009 0 0
1 3 PRO QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 CYS QB 2 no 100.0 89.5 1.362 1.522 0.160 14 4 no 0.627 0 4
1 7 GLU QB 7 no 0.0 0.0 0.000 0.242 0.242 10 6 no 0.806 0 7
1 9 CYS QB 19 no 70.0 41.8 0.007 0.018 0.010 2 0 no 0.283 0 0
1 14 CYS QB 12 no 90.0 98.6 0.085 0.087 0.001 5 1 no 0.369 0 0
1 15 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 16 no 100.0 0.0 0.000 0.129 0.129 4 0 no 0.469 0 0
1 19 CYS QB 3 no 100.0 64.2 0.279 0.434 0.156 13 4 no 0.515 0 1
1 21 CYS QB 15 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.404 0 0
1 22 SER QB 5 no 100.0 0.0 0.000 1.779 1.779 10 2 yes 3.700 4 9
1 24 PRO QB 4 no 100.0 84.8 5.841 6.886 1.046 10 0 yes 0.828 0 40
1 24 PRO QD 11 no 100.0 78.0 20.824 26.690 5.865 6 1 yes 2.105 41 59
1 24 PRO QG 14 no 100.0 0.0 0.000 1.249 1.249 4 0 yes 1.042 20 21
1 25 ILE QG 6 no 15.0 34.9 0.977 2.799 1.822 10 3 yes 2.418 9 14
1 26 CYS QB 1 no 100.0 94.1 1.674 1.778 0.104 16 7 no 0.806 0 4
1 27 LYS QG 10 no 0.0 0.0 0.000 0.331 0.331 6 0 no 0.780 0 13
1 28 ARG QB 9 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.701 0 1
1 29 ASN QB 13 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.144 0 0
stop_
save_