Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
470361 | 1ale RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ale
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 1.048
_Stereo_assign_list.Total_e_high_states 18.506
_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 11 no 60.0 54.4 0.000 0.000 0.000 5 0 no 0.017 0 0
1 4 LYS QB 12 no 100.0 100.0 1.099 1.100 0.000 4 1 no 0.019 0 0
1 4 LYS QG 14 no 100.0 100.0 0.044 0.044 0.000 3 1 no 0.004 0 0
1 5 LEU QD 5 no 100.0 69.4 2.141 3.085 0.944 7 0 yes 0.783 0 10
1 6 LYS QB 9 no 100.0 100.0 5.381 5.382 0.001 6 0 no 0.046 0 0
1 6 LYS QG 10 no 100.0 99.5 2.000 2.009 0.009 5 0 no 0.145 0 0
1 7 GLU QG 13 no 100.0 99.2 0.607 0.612 0.005 3 0 no 0.083 0 0
1 8 PHE QB 1 no 100.0 100.0 2.074 2.075 0.001 10 0 no 0.035 0 0
1 9 GLY QA 2 no 100.0 98.7 0.203 0.205 0.003 10 1 no 0.069 0 0
1 10 ASN QB 4 no 100.0 100.0 0.500 0.500 0.000 7 0 no 0.012 0 0
1 12 LEU QB 6 no 100.0 99.9 1.254 1.255 0.001 7 1 no 0.028 0 0
1 13 GLU QG 3 no 100.0 100.0 1.193 1.194 0.000 7 0 no 0.021 0 0
1 14 ASP QB 8 no 100.0 94.7 0.177 0.186 0.010 6 0 no 0.090 0 0
1 17 ARG QB 7 no 100.0 100.0 0.351 0.351 0.000 6 0 no 0.013 0 0
1 18 GLU QB 15 no 100.0 100.0 0.375 0.375 0.000 2 0 no 0.021 0 0
1 18 GLU QG 16 no 80.0 44.0 0.058 0.133 0.074 1 0 no 0.609 0 1
stop_
save_