Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424322 | 2fs1 RC | 6945 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fs1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 27.3
_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 1.024
_Stereo_assign_list.Total_e_high_states 71.983
_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 4 VAL QG 20 no 60.0 96.1 0.041 0.042 0.002 5 0 no 0.181 0 0
1 5 ASP QB 15 yes 95.0 99.5 0.202 0.203 0.001 12 0 no 0.089 0 0
1 9 LEU QD 8 no 100.0 99.6 8.549 8.583 0.034 18 1 no 0.185 0 0
1 11 GLN QG 17 no 100.0 87.4 0.573 0.655 0.082 9 0 no 0.243 0 0
1 13 LYS QB 5 yes 100.0 98.3 1.261 1.282 0.022 19 0 no 0.163 0 0
1 20 LEU QD 19 no 100.0 95.7 0.259 0.270 0.012 6 0 no 0.191 0 0
1 23 TYR QB 1 yes 100.0 99.7 0.920 0.922 0.002 32 2 no 0.073 0 0
1 24 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLY QA 16 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 28 TYR QB 4 yes 100.0 92.0 0.559 0.608 0.049 20 0 no 0.241 0 0
1 29 TYR QB 9 yes 100.0 91.8 0.814 0.886 0.072 17 0 no 0.252 0 0
1 32 LEU QB 14 no 35.0 0.6 0.001 0.105 0.105 13 2 no 0.318 0 0
1 32 LEU QD 13 no 100.0 98.0 13.011 13.271 0.260 13 2 no 0.307 0 0
1 37 LYS QB 11 no 35.0 18.3 0.002 0.009 0.007 14 0 no 0.175 0 0
1 39 VAL QG 6 no 100.0 94.4 1.090 1.156 0.065 19 1 no 0.147 0 0
1 42 VAL QG 10 no 100.0 99.4 18.119 18.227 0.107 16 0 no 0.258 0 0
1 45 LEU QD 21 no 100.0 99.8 9.116 9.137 0.021 4 0 no 0.147 0 0
1 46 LYS QB 3 yes 100.0 98.4 3.211 3.264 0.053 21 2 no 0.239 0 0
1 46 LYS QG 12 no 100.0 98.7 2.410 2.441 0.031 14 2 no 0.198 0 0
1 50 LEU QB 7 no 100.0 78.4 0.025 0.032 0.007 19 5 no 0.091 0 0
1 50 LEU QD 2 no 100.0 99.1 9.903 9.994 0.091 29 5 no 0.283 0 0
1 53 LEU QD 22 no 90.0 100.0 0.895 0.895 0.000 2 2 no 0.019 0 0
stop_
save_