Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606632 | 5ks6 RC | 30136 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ks6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 0.665
_Stereo_assign_list.Total_e_high_states 163.916
_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 5 VAL QG 6 no 100.0 100.0 9.526 9.527 0.001 22 0 no 0.066 0 0
1 7 PHE QE 29 no 100.0 96.3 0.004 0.004 0.000 2 0 no 0.206 0 0
1 16 LEU QD 19 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LEU QD 2 no 100.0 99.9 15.303 15.312 0.009 32 18 no 0.152 0 0
1 22 LEU QD 8 no 100.0 100.0 16.564 16.567 0.003 22 8 no 0.110 0 0
1 24 LEU QD 12 no 100.0 99.9 8.779 8.788 0.009 14 12 no 0.149 0 0
1 32 LEU QD 14 no 95.0 100.0 0.231 0.231 0.000 10 8 no 0.012 0 0
1 33 LEU QD 1 no 100.0 100.0 30.199 30.213 0.013 42 26 no 0.149 0 0
1 34 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 VAL QG 18 no 100.0 100.0 2.674 2.674 0.000 6 0 no 0.000 0 0
1 47 VAL QG 7 no 100.0 100.0 7.939 7.940 0.001 22 2 no 0.066 0 0
1 64 VAL QG 3 no 100.0 100.0 22.269 22.276 0.007 28 4 no 0.168 0 0
1 67 TYR QD 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.101 0 0
1 67 TYR QE 25 no 100.0 0.0 0.000 0.185 0.185 4 0 no 0.416 0 0
1 72 LEU QD 9 no 100.0 99.2 14.345 14.463 0.118 18 6 no 0.309 0 0
1 77 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 LEU QD 5 no 100.0 99.4 14.626 14.709 0.083 24 16 no 0.285 0 0
1 81 LEU QD 16 no 100.0 99.4 1.755 1.766 0.011 8 4 no 0.216 0 0
1 82 LEU QD 11 no 100.0 99.0 4.100 4.140 0.040 14 4 no 0.318 0 0
1 86 LEU QD 24 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.227 0 0
1 89 LEU QD 17 no 100.0 0.0 0.000 0.004 0.004 8 8 no 0.152 0 0
1 92 LEU QD 23 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.268 0 0
1 102 LEU QD 4 no 100.0 99.7 9.822 9.855 0.033 26 8 no 0.295 0 0
1 106 TYR QD 22 no 95.0 0.0 0.000 0.056 0.056 4 0 no 0.300 0 0
1 106 TYR QE 21 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.174 0 0
1 109 LEU QD 10 no 100.0 99.5 5.113 5.139 0.026 14 4 no 0.401 0 0
1 113 LEU QD 15 no 100.0 0.0 0.000 0.029 0.029 8 0 no 0.289 0 0
1 114 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 115 VAL QG 13 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.124 0 0
stop_
save_