NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655192 |
6yy4   |
34516 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6yy4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 6.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 6.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.868
_Stereo_assign_list.Total_e_high_states 28.783
_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' 2 yes 100.0 91.4 0.968 1.059 0.091 11 4 no 0.562 0 3
1 1 DG Q2 30 no 100.0 100.0 2.199 2.199 0.000 1 0 no 0.006 0 0
1 1 DG Q5' 1 no 70.0 99.1 0.173 0.175 0.002 13 4 no 0.113 0 0
1 2 DG Q2' 4 no 60.0 94.9 0.058 0.061 0.003 10 2 no 0.526 0 2
1 2 DG Q2 29 no 100.0 100.0 2.428 2.428 0.000 1 0 no 0.000 0 0
1 2 DG Q5' 10 no 100.0 0.0 0.000 0.066 0.066 6 2 no 0.526 0 2
1 3 DG Q2 28 no 100.0 100.0 1.777 1.777 0.000 1 0 no 0.000 0 0
1 5 DG Q2' 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 5 DG Q2 27 no 100.0 100.0 2.295 2.295 0.000 1 0 no 0.000 0 0
1 5 DG Q5' 15 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.149 0 0
1 6 DG Q2 26 no 100.0 100.0 1.971 1.971 0.000 1 0 no 0.000 0 0
1 6 DG Q5' 12 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.319 0 0
1 7 DG Q2 25 no 100.0 100.0 2.444 2.444 0.000 1 0 no 0.004 0 0
1 10 DG Q2 24 no 100.0 100.0 1.877 1.877 0.000 1 0 no 0.000 0 0
1 11 DG Q2' 6 no 85.0 21.8 0.061 0.279 0.218 9 2 yes 0.657 0 10
1 11 DG Q2 23 no 100.0 100.0 1.799 1.799 0.000 1 0 no 0.000 0 0
1 11 DG Q5' 18 no 100.0 0.0 0.000 0.224 0.224 2 2 yes 0.704 0 11
1 12 DG Q2 22 no 100.0 100.0 1.933 1.933 0.000 1 0 no 0.007 0 0
1 13 DT Q5' 8 no 100.0 0.0 0.000 0.029 0.029 8 0 no 0.293 0 0
1 14 DG Q2' 5 no 100.0 93.9 0.336 0.357 0.022 9 2 no 0.347 0 0
1 14 DG Q2 21 no 100.0 100.0 1.962 1.962 0.000 1 0 no 0.000 0 0
1 14 DG Q5' 17 no 100.0 0.0 0.000 0.019 0.019 2 2 no 0.347 0 0
1 15 DG Q2' 7 yes 100.0 95.2 1.611 1.692 0.081 8 0 no 0.576 0 2
1 15 DG Q2 20 no 100.0 100.0 1.689 1.689 0.000 1 0 no 0.023 0 0
1 15 DG Q5' 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 16 DG Q2' 3 no 95.0 76.1 0.154 0.202 0.048 10 2 no 0.632 0 2
1 16 DG Q2 19 no 100.0 100.0 2.178 2.178 0.000 1 0 no 0.000 0 0
1 16 DG Q5' 9 no 100.0 0.0 0.000 0.045 0.045 8 2 no 0.632 0 2
1 17 DA Q2' 13 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 DA Q5' 11 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.052 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 4:36:53 AM GMT (wattos1)