Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651796 | 7jvf RC | 30713 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7jvf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_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 0.582
_Stereo_assign_list.Total_e_high_states 36.055
_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 5 ILE QG 14 no 100.0 0.0 0.000 0.012 0.012 4 4 no 0.307 0 0
1 6 PRO QB 6 no 100.0 95.9 0.856 0.893 0.037 10 6 no 0.313 0 0
1 6 PRO QD 3 no 95.0 82.3 0.621 0.754 0.133 13 6 no 0.898 0 2
1 6 PRO QG 16 no 90.0 84.5 0.223 0.263 0.041 1 0 no 0.408 0 0
1 8 LEU QD 11 no 100.0 99.6 4.269 4.285 0.015 5 1 no 0.288 0 0
1 9 MET QB 5 no 90.0 89.7 0.287 0.320 0.033 10 0 no 0.290 0 0
1 9 MET QG 4 no 45.0 96.9 0.428 0.442 0.014 11 0 no 0.222 0 0
1 11 GLY QA 8 no 25.0 84.6 0.020 0.023 0.004 7 5 no 0.115 0 0
1 12 CYS QB 1 no 55.0 75.4 0.135 0.179 0.044 21 8 no 0.345 0 0
1 13 GLY QA 15 no 100.0 100.0 0.045 0.045 0.000 2 1 no 0.318 0 0
1 14 TRP QB 10 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.139 0 0
1 15 LEU QD 2 no 100.0 99.0 23.227 23.454 0.227 21 10 no 0.898 0 2
1 17 GLY QA 13 no 100.0 99.7 1.196 1.199 0.004 4 2 no 0.187 0 0
1 19 CYS QB 7 no 100.0 100.0 0.003 0.003 0.000 7 5 no 0.115 0 0
1 20 VAL QG 12 no 95.0 99.9 3.401 3.405 0.004 4 0 no 0.126 0 0
1 21 ARG QB 9 no 85.0 99.5 0.763 0.766 0.004 6 0 no 0.127 0 0
stop_
save_