Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
546949 | 2li4 RC | 17877 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2li4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 0.030
_Stereo_assign_list.Total_e_high_states 47.791
_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 53 no 100.0 100.0 1.926 1.926 0.000 1 0 no 0.002 0 0
1 1 G Q5' 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 G Q2 38 no 100.0 99.9 1.386 1.387 0.001 2 0 no 0.083 0 0
1 2 G Q5' 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 A Q5' 36 no 80.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 3 A Q6 52 no 100.0 100.0 1.580 1.580 0.000 1 0 no 0.016 0 0
1 4 C Q4 15 no 100.0 100.0 2.453 2.453 0.000 3 0 no 0.033 0 0
1 4 C Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 C Q4 8 no 100.0 99.8 0.744 0.746 0.001 4 0 no 0.054 0 0
1 5 C Q5' 51 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 6 G Q2 34 no 100.0 99.9 1.620 1.622 0.001 2 0 no 0.067 0 0
1 6 G Q5' 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 A Q5' 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 A Q6 7 no 100.0 99.9 2.446 2.448 0.002 4 0 no 0.079 0 0
1 8 U Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 A Q5' 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 A Q6 31 no 100.0 100.0 1.533 1.533 0.001 2 0 no 0.063 0 0
1 10 A Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 A Q6 29 no 100.0 99.9 1.456 1.457 0.001 2 0 no 0.072 0 0
1 11 G Q2 48 no 100.0 99.9 1.506 1.508 0.002 1 0 no 0.083 0 0
1 11 G Q5' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 G Q2 47 no 100.0 99.9 1.261 1.262 0.001 1 0 no 0.090 0 0
1 12 G Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 U Q5' 6 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
1 14 A Q5' 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 A Q6 14 no 100.0 100.0 1.653 1.654 0.000 3 0 no 0.044 0 0
1 15 G Q2 46 no 100.0 100.0 0.912 0.912 0.000 1 0 no 0.000 0 0
1 15 G Q5' 45 no 20.0 100.0 0.041 0.041 0.000 1 0 no 0.000 0 0
1 16 A Q5' 13 no 100.0 99.3 0.125 0.126 0.001 3 0 no 0.070 0 0
1 17 A Q5' 25 no 40.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 18 A Q5' 3 no 100.0 100.0 3.407 3.408 0.001 5 0 no 0.050 0 0
1 19 U Q5' 12 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 G Q2 24 no 100.0 99.9 1.147 1.148 0.001 2 0 no 0.049 0 0
1 20 G Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 C Q4 2 no 100.0 100.0 3.252 3.252 0.000 5 0 no 0.036 0 0
1 21 C Q5' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 C Q4 11 no 100.0 100.0 4.091 4.092 0.002 3 0 no 0.075 0 0
1 23 U Q5' 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 U Q5' 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 A Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 A Q6 5 no 100.0 100.0 2.093 2.093 0.000 4 0 no 0.004 0 0
1 26 U Q5' 42 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 C Q4 1 no 100.0 100.0 4.752 4.753 0.001 5 0 no 0.066 0 0
1 27 C Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 G Q2 19 no 100.0 99.9 1.546 1.548 0.002 2 0 no 0.075 0 0
1 28 G Q5' 41 no 20.0 100.0 0.023 0.023 0.000 1 0 no 0.000 0 0
1 29 G Q2 40 no 100.0 100.0 1.786 1.786 0.000 1 0 no 0.029 0 0
1 29 G Q5' 18 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.105 0 0
1 30 U Q5' 17 no 80.0 34.9 0.004 0.013 0.008 2 0 no 0.170 0 0
1 31 C Q4 4 no 100.0 100.0 2.467 2.468 0.000 4 0 no 0.034 0 0
1 31 C Q5' 10 no 100.0 100.0 0.273 0.273 0.000 3 0 no 0.000 0 0
1 32 C Q4 9 no 100.0 100.0 2.260 2.260 0.000 3 0 no 0.000 0 0
1 32 C Q5' 16 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.084 0 0
stop_
save_