Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393992 | 1r2l RC | 5979 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1r2l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 64.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 3.848
_Stereo_assign_list.Total_e_high_states 46.092
_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 3 DA Q6 28 no 100.0 100.0 1.441 1.441 0.000 1 0 no 0.000 0 0
1 4 DT Q2' 6 yes 100.0 91.3 0.744 0.815 0.071 4 0 no 0.257 0 0
1 5 DA Q2' 5 yes 100.0 100.0 0.814 0.815 0.000 4 0 no 0.014 0 0
1 5 DA Q6 27 no 100.0 100.0 1.958 1.958 0.000 1 0 no 0.004 0 0
1 6 DA Q2' 14 no 100.0 62.3 0.084 0.135 0.051 2 0 no 0.368 0 0
1 6 DA Q6 26 no 100.0 70.7 8.005 11.330 3.325 1 0 yes 1.824 1 1
1 7 DT Q2' 9 yes 100.0 100.0 1.598 1.598 0.000 3 0 no 0.000 0 0
1 8 DT Q2' 8 yes 100.0 100.0 1.399 1.399 0.000 3 0 no 0.022 0 0
1 9 DT Q2' 4 yes 100.0 90.7 1.558 1.717 0.159 4 0 no 0.296 0 0
1 10 DA Q6 25 no 100.0 100.0 1.563 1.563 0.000 1 0 no 0.000 0 0
2 1 DC Q2' 13 yes 100.0 99.6 1.613 1.619 0.006 2 0 no 0.077 0 0
2 1 DC Q4 24 yes 100.0 100.0 2.183 2.183 0.000 1 0 no 0.000 0 0
2 2 DC Q2' 23 yes 100.0 97.5 0.321 0.329 0.008 1 0 no 0.090 0 0
2 2 DC Q4 22 yes 100.0 100.0 1.998 1.998 0.000 1 0 no 0.000 0 0
2 3 DT Q2' 7 yes 100.0 98.6 0.495 0.502 0.007 3 0 no 0.084 0 0
2 4 DA Q2' 21 no 100.0 100.0 0.012 0.012 0.000 1 0 no 0.111 0 0
2 4 DA Q6 20 no 100.0 100.0 2.264 2.265 0.001 1 0 no 0.022 0 0
2 5 DT Q2' 12 yes 100.0 99.1 0.471 0.475 0.004 2 0 no 0.066 0 0
2 6 DG Q2' 11 yes 100.0 100.0 0.509 0.509 0.000 2 0 no 0.000 0 0
2 7 DA Q2' 2 yes 100.0 85.1 0.970 1.140 0.170 5 0 no 0.365 0 0
2 7 DA Q6 19 no 100.0 100.0 2.154 2.154 0.000 1 0 no 0.016 0 0
2 8 DA Q2' 3 yes 100.0 99.9 0.490 0.491 0.000 4 0 no 0.018 0 0
2 8 DA Q6 18 no 100.0 100.0 1.951 1.951 0.000 1 0 no 0.000 0 0
2 9 DA Q2' 1 yes 100.0 96.1 1.128 1.173 0.045 5 0 no 0.190 0 0
2 9 DA Q6 17 no 100.0 100.0 1.513 1.513 0.000 1 0 no 0.000 0 0
2 10 DT Q2' 10 yes 100.0 100.0 1.022 1.022 0.000 2 0 no 0.002 0 0
2 11 DC Q4 16 yes 100.0 100.0 1.989 1.989 0.000 1 0 no 0.000 0 0
2 12 DC Q4 15 yes 100.0 100.0 1.997 1.997 0.000 1 0 no 0.000 0 0
stop_
save_