Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613333 | 5u9y RC | 30216 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u9y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.240
_Stereo_assign_list.Total_e_high_states 20.667
_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 1 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 2 VAL QG 7 no 100.0 0.0 0.000 0.014 0.014 12 0 no 0.105 0 0
1 3 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.024 0 0
1 4 ASP QB 13 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.086 0 0
1 5 ILE QG 25 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 6 LEU QB 37 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.094 0 0
1 6 LEU QD 24 no 100.0 100.0 0.112 0.112 0.000 6 0 no 0.000 0 0
1 7 LYS QB 2 no 100.0 93.0 0.480 0.516 0.036 20 7 no 0.140 0 0
1 7 LYS QD 22 no 100.0 99.4 7.107 7.148 0.041 8 4 no 0.150 0 0
1 7 LYS QE 35 no 100.0 99.9 1.934 1.936 0.002 3 3 no 0.047 0 0
1 7 LYS QG 11 no 100.0 93.7 0.450 0.481 0.030 11 4 no 0.150 0 0
1 8 GLY QA 18 no 60.0 98.8 0.235 0.238 0.003 9 0 no 0.072 0 0
1 11 LYS QB 23 no 80.0 62.6 0.087 0.139 0.052 7 2 no 0.171 0 0
1 11 LYS QD 30 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 11 LYS QE 38 no 50.0 100.0 0.064 0.064 0.000 2 2 no 0.000 0 0
1 11 LYS QG 9 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 12 ASP QB 4 no 100.0 100.0 0.050 0.050 0.000 16 0 no 0.000 0 0
1 13 ILE QG 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 15 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 16 HIS QB 17 no 100.0 100.0 1.828 1.828 0.000 9 0 no 0.000 0 0
1 17 LEU QB 3 no 100.0 82.2 2.357 2.868 0.511 17 2 yes 0.695 0 10
1 17 LEU QD 16 no 100.0 82.3 2.231 2.713 0.481 10 2 yes 1.690 10 10
1 19 SER QB 21 no 100.0 100.0 0.789 0.789 0.000 8 1 no 0.019 0 0
1 20 LYS QB 14 no 20.0 42.8 0.003 0.007 0.004 10 1 no 0.132 0 0
1 20 LYS QD 36 no 30.0 100.0 0.377 0.377 0.000 2 0 no 0.010 0 0
1 20 LYS QE 34 no 50.0 100.0 0.076 0.076 0.000 3 3 no 0.000 0 0
1 20 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 21 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 22 MET QB 10 no 100.0 86.4 0.219 0.254 0.035 11 4 no 0.199 0 0
1 22 MET QG 8 no 20.0 100.0 0.008 0.008 0.000 12 4 no 0.000 0 0
1 23 ASN QB 1 no 100.0 97.2 0.405 0.417 0.012 21 3 no 0.171 0 0
1 23 ASN QD 27 no 10.0 100.0 0.022 0.022 0.000 6 4 no 0.003 0 0
1 24 LYS QB 15 no 100.0 91.9 0.045 0.048 0.004 10 2 no 0.161 0 0
1 24 LYS QD 32 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.011 0 0
1 24 LYS QE 33 no 30.0 100.0 0.036 0.036 0.000 3 3 no 0.000 0 0
1 24 LYS QG 19 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 25 LEU QB 29 no 100.0 97.4 0.503 0.516 0.013 4 0 no 0.137 0 0
1 25 LEU QD 31 no 40.0 50.0 0.001 0.003 0.001 3 0 no 0.070 0 0
stop_
save_