Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545078 | 2lub RC | 18515 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lub
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 10
_Stereo_assign_list.Total_e_low_states 0.263
_Stereo_assign_list.Total_e_high_states 46.566
_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 1 G Q2 43 no 100.0 100.0 1.116 1.116 0.000 1 0 no 0.000 0 0
1 1 G Q5' 36 no 40.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 2 G Q2 35 no 100.0 100.0 0.838 0.838 0.000 2 0 no 0.000 0 0
1 2 G Q5' 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 G Q2 16 no 100.0 93.8 0.861 0.918 0.057 6 0 no 0.272 0 0
1 5 G Q2 42 no 100.0 100.0 1.567 1.567 0.000 1 0 no 0.000 0 0
1 6 A Q6 13 no 100.0 98.2 1.588 1.618 0.030 7 0 no 0.214 0 0
1 7 A Q6 12 no 100.0 99.5 2.673 2.686 0.013 7 0 no 0.146 0 0
1 8 A Q6 19 no 100.0 100.0 2.188 2.188 0.000 5 0 no 0.014 0 0
1 9 C Q4 11 no 100.0 99.4 1.545 1.555 0.010 7 0 no 0.132 0 0
1 9 C Q5' 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 G Q5' 33 no 40.0 91.8 0.030 0.033 0.003 2 0 no 0.141 0 0
1 11 G Q2 26 no 100.0 100.0 1.279 1.280 0.000 3 0 no 0.067 0 0
1 12 A Q6 21 no 100.0 99.9 3.109 3.111 0.002 4 0 no 0.068 0 0
1 13 G Q2 25 no 100.0 100.0 0.439 0.439 0.000 3 0 no 0.024 0 0
1 13 G Q5' 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 G Q2 24 no 100.0 100.0 0.664 0.664 0.000 3 0 no 0.000 0 0
1 14 G Q5' 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 A Q6 15 no 100.0 100.0 1.760 1.760 0.000 6 0 no 0.000 0 0
1 16 C Q4 3 no 100.0 98.7 3.282 3.325 0.043 10 0 no 0.341 0 0
1 16 C Q5' 32 no 90.0 31.9 0.001 0.002 0.002 2 0 no 0.115 0 0
1 17 U Q5' 44 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 U Q5' 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 C Q4 18 no 100.0 100.0 0.022 0.022 0.000 6 1 no 0.188 0 0
1 19 C Q5' 1 no 70.0 98.6 0.067 0.068 0.001 11 2 no 0.082 0 0
1 20 G Q5' 17 no 100.0 100.0 1.851 1.851 0.000 6 1 no 0.000 0 0
1 21 G Q2 7 no 100.0 99.5 2.012 2.023 0.011 8 0 no 0.173 0 0
1 21 G Q5' 27 no 100.0 100.0 0.034 0.034 0.000 3 1 no 0.000 0 0
1 22 U Q5' 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 C Q4 10 no 100.0 99.9 2.508 2.509 0.001 7 0 no 0.050 0 0
1 24 C Q4 6 no 100.0 99.9 3.377 3.381 0.004 8 0 no 0.083 0 0
1 26 C Q4 9 no 100.0 99.9 1.511 1.512 0.001 7 0 no 0.058 0 0
1 27 A Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 A Q5' 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 G Q2 22 no 100.0 100.0 1.700 1.700 0.000 3 0 no 0.018 0 0
1 29 G Q5' 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 C Q4 8 no 100.0 95.5 1.601 1.676 0.075 8 1 no 0.338 0 0
1 34 A Q5' 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 A Q6 2 no 100.0 100.0 1.837 1.837 0.000 11 3 no 0.016 0 0
1 35 C Q4 4 no 100.0 99.4 1.918 1.930 0.012 10 2 no 0.130 0 0
1 35 C Q5' 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 C Q4 14 no 100.0 100.0 2.157 2.157 0.000 6 0 no 0.000 0 0
1 37 C Q4 5 no 100.0 100.0 2.760 2.761 0.000 8 0 no 0.031 0 0
1 37 C Q5' 28 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
stop_
save_