Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449649 | 2pco RC | 7402 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pco
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 5.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.522
_Stereo_assign_list.Total_e_high_states 2.276
_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 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 8 no 80.0 87.8 0.085 0.097 0.012 4 0 no 0.272 0 0
1 7 TRP QB 7 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.361 0 0
1 8 ARG QB 6 no 85.0 99.5 0.155 0.155 0.001 4 0 no 0.114 0 0
1 9 ARG QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 3 no 50.0 23.6 0.016 0.066 0.050 5 0 no 0.270 0 0
1 10 LYS QG 18 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.092 0 0
1 11 LEU QB 11 no 100.0 99.7 1.011 1.015 0.003 3 0 no 0.146 0 0
1 11 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 13 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 2 yes 95.0 66.2 0.301 0.455 0.154 6 0 no 0.915 0 1
1 14 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QB 1 no 50.0 49.8 0.179 0.359 0.181 6 0 no 0.505 0 5
1 15 ARG QG 16 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.068 0 0
1 16 ASN QB 4 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.117 0 0
1 18 LEU QB 9 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.110 0 0
1 20 LYS QG 15 no 0.0 0.0 0.000 0.019 0.019 2 0 no 0.177 0 0
1 21 LYS QG 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 13 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.242 0 0
1 25 GLU QG 12 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.124 0 0
stop_
save_