Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390923 | 1osl RC | 5791 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1osl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.977
_Stereo_assign_list.Total_e_high_states 73.224
_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
4 4 VAL QG 2 no 100.0 99.3 19.157 19.284 0.127 32 9 no 0.378 0 0
4 7 TYR QB 12 no 100.0 67.4 0.027 0.040 0.013 10 0 no 0.150 0 0
4 8 ASP QB 7 no 95.0 43.2 0.053 0.122 0.069 17 5 no 0.433 0 0
4 9 VAL QG 1 no 100.0 99.0 13.862 14.000 0.139 35 6 no 0.271 0 0
4 12 TYR QB 9 no 100.0 97.9 0.216 0.221 0.005 16 0 no 0.084 0 0
4 15 VAL QG 4 no 100.0 95.6 3.702 3.871 0.169 21 0 no 0.308 0 0
4 16 SER QB 15 no 15.0 99.7 0.068 0.068 0.000 6 0 no 0.047 0 0
4 17 TYR QB 10 no 95.0 73.3 0.088 0.120 0.032 15 0 no 0.221 0 0
4 20 VAL QG 3 no 100.0 98.1 5.814 5.930 0.116 22 0 no 0.353 0 0
4 23 VAL QG 5 no 100.0 98.7 7.661 7.765 0.104 20 0 no 0.424 0 0
4 24 VAL QG 11 no 100.0 98.4 2.960 3.008 0.047 14 0 no 0.310 0 0
4 29 HIS QB 14 no 45.0 62.9 0.036 0.057 0.021 6 0 no 0.201 0 0
4 38 VAL QG 8 no 100.0 99.3 18.112 18.236 0.125 16 0 no 0.270 0 0
4 46 ASN QB 13 no 95.0 94.7 0.006 0.007 0.000 6 0 no 0.158 0 0
4 47 TYR QB 6 no 100.0 98.9 0.292 0.295 0.003 18 6 no 0.095 0 0
4 52 CYS QB 17 no 45.0 96.5 0.194 0.201 0.007 1 0 no 0.169 0 0
4 56 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_