Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570577 | 2m9v RC | 19311 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 5.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.658
_Stereo_assign_list.Total_e_high_states 4.922
_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 7 LEU QD 16 no 5.0 12.0 0.003 0.024 0.021 4 4 no 0.413 0 0
1 14 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 30 VAL QG 2 no 90.0 50.6 0.003 0.007 0.003 9 8 no 0.284 0 0
1 34 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 39 LEU QD 20 no 5.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 64 VAL QG 14 no 5.0 100.0 0.002 0.002 0.000 4 4 no 0.000 0 0
1 69 VAL QG 7 no 5.0 100.0 0.013 0.013 0.000 6 6 no 0.000 0 0
1 81 LEU QD 10 no 80.0 48.0 0.028 0.058 0.030 5 3 no 0.796 0 2
1 82 VAL QG 17 no 95.0 100.0 0.048 0.048 0.000 3 2 no 0.000 0 0
1 89 VAL QG 5 no 10.0 100.0 0.003 0.003 0.000 6 2 no 0.000 0 0
1 108 LEU QD 13 no 20.0 92.9 0.281 0.302 0.021 4 4 no 0.413 0 0
1 116 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 119 VAL QG 6 no 85.0 41.5 0.004 0.009 0.005 6 6 no 0.318 0 0
1 132 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 141 VAL QG 1 no 35.0 93.7 0.140 0.150 0.009 10 10 no 0.318 0 0
1 143 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 144 LEU QD 3 no 20.0 81.8 0.030 0.037 0.007 7 2 no 0.284 0 0
1 146 VAL QG 18 no 95.0 100.0 0.638 0.638 0.000 2 2 no 0.000 0 0
1 160 LEU QD 11 no 80.0 84.7 3.035 3.581 0.546 4 0 yes 1.226 2 10
1 166 VAL QG 8 no 30.0 69.9 0.034 0.049 0.015 5 0 no 0.350 0 0
stop_
save_