Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425209 | 2ghf RC | 7034 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ghf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 81.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2414.709
_Stereo_assign_list.Total_e_high_states 2619.222
_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 69 HIS QB 2 no 60.0 3.2 3.011 94.074 91.062 9 0 yes 9.460 91 136
1 71 LEU QB 7 no 60.0 13.1 0.780 5.950 5.169 7 0 yes 2.899 34 52
1 72 LYS QB 9 no 65.0 25.8 0.399 1.548 1.149 6 0 yes 1.558 11 27
1 73 TYR QB 8 no 60.0 4.2 2.527 59.604 57.077 6 0 yes 9.913 35 60
1 74 HIS QB 6 no 75.0 3.2 28.037 869.821 841.783 8 1 yes 19.769 118 121
1 79 ASN QB 11 no 100.0 29.0 7.832 26.999 19.167 5 0 yes 4.263 40 40
1 80 PHE QB 5 no 95.0 4.6 5.957 130.758 124.801 8 1 yes 8.974 50 76
1 81 LYS QB 4 yes 100.0 3.0 3.201 105.070 101.868 8 1 yes 6.852 60 88
1 84 MET QB 14 no 100.0 0.0 0.000 0.047 0.047 4 0 no 0.290 0 0
1 86 LYS QB 1 no 100.0 5.3 21.752 410.208 388.456 11 1 yes 11.367 131 151
1 87 ARG QB 15 no 100.0 100.0 0.051 0.051 0.000 3 0 no 0.500 0 0
1 89 ASN QB 16 yes 100.0 20.1 10.096 50.212 40.116 3 1 yes 5.765 20 40
1 90 GLN QB 13 yes 100.0 57.3 0.965 1.684 0.719 4 0 yes 0.791 0 32
1 93 PHE QB 12 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 99 ASP QB 3 no 100.0 60.7 3.265 5.374 2.109 8 1 yes 1.344 15 62
1 100 LEU QB 10 yes 100.0 13.6 116.639 857.822 741.183 6 2 yes 26.292 49 60
stop_
save_