Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620475 | 5t4r RC | 30164 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5t4r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 0.123
_Stereo_assign_list.Total_e_high_states 6.392
_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 CYS QB 8 no 45.0 29.1 0.007 0.023 0.016 10 1 no 0.139 0 0
1 3 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.024 0 0
1 4 TYR QB 24 no 100.0 99.1 0.025 0.026 0.000 5 2 no 0.167 0 0
1 5 MET QB 4 no 100.0 100.0 0.003 0.003 0.000 13 2 no 0.061 0 0
1 5 MET QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 ASP QB 14 no 65.0 6.6 0.002 0.029 0.027 7 0 no 0.175 0 0
1 10 GLU QB 23 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.067 0 0
1 11 LYS QB 33 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.119 0 0
1 11 LYS QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 11 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 17 no 85.0 96.2 0.020 0.020 0.001 6 0 no 0.062 0 0
1 13 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ASP QB 6 no 100.0 96.1 0.542 0.564 0.022 11 0 no 0.214 0 0
1 15 CYS QB 10 no 100.0 100.0 0.003 0.003 0.000 9 4 no 0.074 0 0
1 16 CYS QB 9 no 100.0 99.3 0.026 0.026 0.000 9 1 no 0.211 0 0
1 17 LYS QB 22 no 100.0 99.7 0.271 0.272 0.001 5 0 no 0.065 0 0
1 17 LYS QG 26 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.194 0 0
1 18 HIS QB 16 no 70.0 99.9 0.132 0.132 0.000 6 0 no 0.036 0 0
1 19 LEU QB 5 no 100.0 100.0 1.499 1.500 0.001 13 7 no 0.040 0 0
1 19 LEU QD 1 no 100.0 0.0 0.000 0.004 0.004 30 10 no 0.083 0 0
1 20 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 2 no 100.0 100.0 3.133 3.134 0.001 15 0 no 0.093 0 0
1 22 LYS QB 13 no 100.0 98.7 0.001 0.001 0.000 7 0 no 0.098 0 0
1 22 LYS QG 11 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.227 0 0
1 23 ARG QB 21 no 100.0 100.0 0.315 0.315 0.000 5 0 no 0.000 0 0
1 25 MET QB 7 no 100.0 100.0 0.017 0.017 0.000 10 0 no 0.161 0 0
1 25 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 26 LYS QB 20 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.075 0 0
1 27 TYR QB 12 no 100.0 100.0 0.006 0.006 0.000 7 0 no 0.106 0 0
1 28 CYS QB 3 no 100.0 100.0 0.265 0.265 0.000 15 5 no 0.018 0 0
1 30 TRP QB 15 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.105 0 0
1 34 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_