Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
549294 | 2lm9 RC | 18107 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lm9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 13.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.877
_Stereo_assign_list.Total_e_high_states 31.996
_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 12 LYS QD 20 no 60.0 99.8 0.286 0.286 0.000 1 0 no 0.056 0 0
1 12 LYS QG 19 no 40.0 99.2 0.148 0.149 0.001 1 0 no 0.155 0 0
1 14 LEU QD 12 no 35.0 16.0 0.129 0.809 0.680 12 2 yes 1.518 5 9
1 21 VAL QG 8 yes 95.0 28.9 1.617 5.588 3.971 15 1 yes 1.789 39 59
1 24 LEU QD 2 no 95.0 81.5 9.374 11.502 2.128 25 1 yes 1.688 18 22
1 36 LEU QD 10 no 100.0 100.0 0.000 0.000 0.000 13 1 no 0.016 0 0
1 40 LEU QD 3 no 100.0 100.0 3.388 3.389 0.002 25 3 no 0.081 0 0
1 42 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LEU QD 5 no 95.0 99.9 0.896 0.897 0.001 23 2 no 0.057 0 0
1 63 LEU QD 7 no 100.0 13.8 0.000 0.000 0.000 22 2 no 0.080 0 0
1 66 LEU QD 13 no 35.0 84.7 0.055 0.065 0.010 10 0 no 0.257 0 0
1 68 LYS QD 18 no 15.0 96.2 0.007 0.007 0.000 1 0 no 0.060 0 0
1 75 LEU QD 1 no 100.0 92.5 0.000 0.001 0.000 26 0 no 0.097 0 0
1 80 LEU QD 16 no 70.0 98.2 0.965 0.983 0.018 3 0 no 0.266 0 0
1 81 LEU QD 6 no 100.0 100.0 1.677 1.677 0.000 22 1 no 0.000 0 0
1 82 LEU QD 14 no 35.0 100.0 0.063 0.063 0.000 9 0 no 0.000 0 0
1 85 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 23 2 no 0.083 0 0
1 88 LEU QD 11 no 100.0 100.0 1.672 1.672 0.000 12 0 no 0.000 0 0
1 90 LYS QD 17 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 LYS QE 22 no 85.0 99.9 1.451 1.452 0.001 1 1 no 0.081 0 0
1 91 ARG QH2 21 no 10.0 62.9 0.106 0.168 0.062 1 1 no 0.000 0 0
1 92 VAL QG 9 no 100.0 100.0 3.287 3.287 0.000 13 1 no 0.014 0 0
stop_
save_