Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
561879 | 4bhp RC | 19145 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4bhp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.872
_Stereo_assign_list.Total_e_high_states 210.140
_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 11 LEU QD 14 no 100.0 100.0 7.016 7.016 0.000 19 4 no 0.037 0 0
1 15 LEU QD 7 no 100.0 100.0 12.359 12.362 0.002 30 4 no 0.098 0 0
1 29 LEU QD 11 no 100.0 100.0 17.890 17.898 0.009 25 1 no 0.284 0 0
1 39 LEU QD 5 no 100.0 100.0 16.239 16.242 0.003 33 9 no 0.174 0 0
1 50 LEU QD 9 no 100.0 100.0 19.618 19.623 0.005 27 1 no 0.176 0 0
1 61 LEU QD 18 no 100.0 99.9 12.485 12.494 0.009 14 3 no 0.262 0 0
1 64 LEU QD 12 no 100.0 100.0 2.856 2.856 0.000 21 0 no 0.056 0 0
1 73 LEU QD 17 no 75.0 49.3 13.317 27.033 13.716 15 2 yes 4.763 42 49
1 75 LEU QD 4 no 100.0 100.0 12.078 12.082 0.004 34 10 no 0.105 0 0
1 105 LEU QD 8 no 100.0 100.0 1.545 1.545 0.000 27 1 no 0.000 0 0
1 113 LEU QD 13 no 100.0 100.0 4.854 4.854 0.000 21 6 no 0.006 0 0
1 116 LEU QD 6 no 100.0 100.0 8.881 8.882 0.001 33 11 no 0.105 0 0
1 124 LEU QD 20 no 90.0 99.9 2.985 2.988 0.003 7 0 no 0.174 0 0
1 127 LEU QD 22 no 100.0 97.6 1.929 1.976 0.047 4 0 no 0.665 0 1
1 134 LEU QD 16 no 55.0 47.5 0.045 0.094 0.049 15 2 no 0.515 0 1
1 137 LEU QD 21 no 85.0 95.4 0.419 0.440 0.020 4 0 no 0.478 0 0
1 147 LEU QD 3 no 100.0 100.0 9.250 9.251 0.001 34 10 no 0.074 0 0
1 148 LEU QD 15 no 100.0 100.0 8.772 8.773 0.001 16 0 no 0.077 0 0
1 150 LEU QD 10 no 100.0 100.0 10.035 10.035 0.000 27 3 no 0.033 0 0
1 187 LEU QD 2 no 100.0 100.0 17.801 17.801 0.000 34 8 no 0.000 0 0
1 190 LEU QD 1 no 100.0 100.0 13.317 13.317 0.000 37 9 no 0.000 0 0
1 195 LEU QD 19 no 100.0 100.0 2.577 2.577 0.000 9 2 no 0.000 0 0
stop_
save_