Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394514 | 1rde RC | 6009 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rde
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 0.284
_Stereo_assign_list.Total_e_high_states 14.415
_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 DG Q2' 10 no 63.6 99.9 0.016 0.016 0.000 6 0 no 0.016 0 0
1 2 DG Q2' 6 no 100.0 100.0 1.041 1.042 0.000 7 0 no 0.030 0 0
1 3 DT Q2' 9 no 72.7 99.1 0.029 0.029 0.000 6 0 no 0.041 0 0
1 3 DT Q5' 21 no 9.1 98.9 0.010 0.011 0.000 2 0 no 0.036 0 0
1 4 DT Q2' 2 no 100.0 98.7 1.490 1.510 0.020 9 0 no 0.163 0 0
1 4 DT Q5' 20 no 63.6 99.1 0.422 0.426 0.004 2 0 no 0.112 0 0
1 5 DG Q2' 8 no 100.0 99.9 0.217 0.218 0.000 6 0 no 0.032 0 0
1 6 DG Q2' 4 no 100.0 98.3 1.596 1.624 0.028 9 4 no 0.208 0 0
1 7 DT Q2' 15 no 100.0 98.3 1.028 1.046 0.018 5 0 no 0.274 0 0
1 7 DT Q5' 11 no 18.2 45.3 0.034 0.075 0.041 6 4 no 0.236 0 0
1 8 DG Q2' 1 no 100.0 91.8 0.953 1.038 0.085 10 4 no 0.356 0 0
1 8 DG Q5' 17 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.156 0 0
1 9 DT Q2' 18 no 100.0 100.0 0.621 0.621 0.000 3 0 no 0.000 0 0
1 9 DT Q5' 3 no 100.0 99.1 2.116 2.134 0.018 9 4 no 0.155 0 0
1 10 DG Q2' 14 no 100.0 99.7 0.371 0.372 0.001 5 0 no 0.089 0 0
1 10 DG Q5' 22 no 90.9 1.7 0.001 0.045 0.044 1 0 no 0.405 0 0
1 11 DG Q2' 13 no 100.0 99.9 0.182 0.182 0.000 5 0 no 0.036 0 0
1 12 DT Q2' 12 no 100.0 96.6 0.178 0.184 0.006 5 0 no 0.112 0 0
1 13 DT Q2' 5 no 100.0 99.2 1.803 1.817 0.014 8 0 no 0.141 0 0
1 13 DT Q5' 19 no 100.0 100.0 1.587 1.587 0.000 2 0 no 0.000 0 0
1 14 DG Q2' 7 no 100.0 98.9 0.183 0.185 0.002 6 0 no 0.103 0 0
1 15 DG Q2' 16 no 100.0 99.9 0.250 0.251 0.000 4 0 no 0.027 0 0
stop_
save_