Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396166 | 1sa8 RC | 6134 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sa8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 18.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.636
_Stereo_assign_list.Total_e_high_states 15.535
_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 GLY QA 16 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.123 0 0
1 19 GLY QA 7 no 50.0 19.9 0.030 0.151 0.121 12 0 no 0.698 0 2
1 24 VAL QG 3 no 100.0 98.7 1.809 1.833 0.025 24 1 no 0.367 0 0
1 35 VAL QG 13 no 60.0 27.0 0.011 0.042 0.030 10 1 no 0.499 0 0
1 36 VAL QG 5 no 100.0 86.7 0.571 0.658 0.087 18 1 no 0.824 0 1
1 39 LEU QD 15 no 90.0 82.2 0.853 1.037 0.185 9 3 no 0.696 0 4
1 40 GLY QA 4 yes 100.0 82.6 5.889 7.132 1.244 23 0 yes 1.028 2 15
1 41 VAL QG 10 no 100.0 99.9 1.011 1.012 0.001 12 3 no 0.088 0 0
1 50 GLY QA 8 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.123 0 0
1 55 GLY QA 1 yes 100.0 95.9 1.482 1.546 0.063 29 2 no 0.288 0 0
1 61 GLY QA 6 no 90.0 32.8 0.145 0.442 0.297 17 4 yes 1.094 1 3
1 66 GLY QA 2 yes 100.0 74.1 0.941 1.269 0.328 26 4 no 0.877 0 4
1 74 GLY QA 11 no 80.0 76.7 0.021 0.028 0.006 11 1 no 0.246 0 0
1 77 LEU QD 12 no 100.0 0.0 0.000 0.014 0.014 11 2 no 0.282 0 0
1 85 GLY QA 9 no 90.0 17.8 0.049 0.275 0.226 12 3 yes 1.098 1 2
1 96 GLY QA 14 no 100.0 99.0 0.087 0.088 0.001 9 1 no 0.592 0 2
stop_
save_