Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469049 | 1ad7 RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ad7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 23.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 35.3
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 53.649
_Stereo_assign_list.Total_e_high_states 63.050
_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 GLU QB 15 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 5 LEU QB 8 yes 100.0 10.5 0.358 3.407 3.049 9 0 yes 1.633 1 1
1 6 GLN QB 11 no 100.0 0.0 0.000 0.176 0.176 8 2 no 0.371 0 0
1 6 GLN QG 10 yes 100.0 98.7 0.113 0.114 0.001 8 2 no 0.038 0 0
1 8 ASN QB 9 yes 100.0 63.8 0.705 1.105 0.400 9 3 no 0.422 0 0
1 8 ASN QD 17 no 100.0 94.3 0.797 0.846 0.048 3 3 no 0.220 0 0
1 9 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 GLN QG 12 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 12 ILE QG 4 yes 100.0 71.4 3.607 5.048 1.441 10 0 yes 1.027 1 1
1 13 ARG QB 1 no 100.0 0.0 0.003 12.953 12.950 16 8 yes 2.835 2 2
1 13 ARG QD 3 no 100.0 10.1 3.543 35.149 31.607 13 10 yes 4.186 2 3
1 13 ARG QG 2 no 100.0 98.6 0.256 0.260 0.004 15 10 no 0.182 0 0
1 15 LYS QB 5 no 100.0 0.0 0.000 1.908 1.908 10 4 yes 1.086 1 2
1 15 LYS QD 6 no 100.0 0.0 0.000 2.065 2.065 10 6 yes 1.422 1 1
1 15 LYS QG 16 no 100.0 100.0 0.019 0.019 0.000 3 2 no 0.000 0 0
1 16 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_