Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593378 | 2myt RC | 17077 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 31.3
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 75.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.140
_Stereo_assign_list.Total_e_high_states 90.235
_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 7 VAL QG 8 yes 100.0 59.0 1.981 3.356 1.375 30 4 yes 1.142 10 39
1 10 VAL QG 11 no 100.0 44.1 1.384 3.138 1.754 19 5 yes 1.467 6 32
1 35 VAL QG 2 yes 90.0 18.5 2.271 12.264 9.993 37 1 yes 2.491 43 50
1 45 VAL QG 10 yes 100.0 95.4 9.699 10.168 0.469 24 0 yes 1.179 3 11
1 56 VAL QG 6 no 90.0 21.6 3.144 14.584 11.441 31 0 yes 2.493 94 118
1 78 VAL QG 7 yes 100.0 62.8 4.805 7.650 2.845 31 3 yes 1.366 20 75
1 79 VAL QG 4 no 100.0 87.3 6.598 7.561 0.963 37 5 yes 0.922 0 36
1 87 VAL QG 13 no 55.0 39.8 0.191 0.480 0.289 7 0 yes 1.047 2 7
1 94 VAL QG 9 no 100.0 36.6 1.582 4.322 2.739 27 0 yes 1.942 21 28
1 103 GLN QG 14 no 60.0 99.8 0.692 0.693 0.001 1 0 no 0.133 0 0
1 111 SER QB 16 no 55.0 99.7 0.499 0.501 0.002 1 1 no 0.183 0 0
1 113 GLU QB 15 no 100.0 76.9 0.001 0.002 0.000 1 1 no 0.183 0 0
1 114 VAL QG 5 no 100.0 99.5 5.754 5.785 0.031 36 0 no 0.502 0 1
1 118 VAL QG 12 no 100.0 85.8 4.050 4.717 0.668 15 0 yes 0.922 0 23
1 122 VAL QG 1 no 100.0 92.1 10.780 11.709 0.928 38 2 yes 1.077 4 26
1 126 VAL QG 3 yes 100.0 50.4 1.665 3.305 1.641 37 2 yes 1.255 17 39
stop_
save_