Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618926 | 5m9u RC | 34059 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5m9u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 30.4
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 21.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 37.007
_Stereo_assign_list.Total_e_high_states 89.155
_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 2 TRP QB 11 no 100.0 100.0 0.373 0.373 0.000 6 0 no 0.000 0 0
1 3 CYS QB 10 no 100.0 100.0 1.661 1.661 0.000 6 0 no 0.012 0 0
1 4 VAL QG 9 yes 100.0 100.0 1.566 1.566 0.001 6 0 no 0.047 0 0
1 5 TYR QB 8 no 100.0 100.0 2.815 2.815 0.001 6 0 no 0.046 0 0
1 8 ARG QD 23 no 85.0 79.6 0.813 1.021 0.209 2 0 yes 1.139 2 3
1 8 ARG QG 21 no 35.0 17.8 0.014 0.081 0.066 4 0 no 0.372 0 0
1 9 ARG QB 5 no 100.0 99.9 3.575 3.578 0.003 7 0 no 0.117 0 0
1 9 ARG QG 3 no 100.0 93.3 1.229 1.316 0.088 9 0 no 0.376 0 0
1 10 VAL QG 4 yes 100.0 99.9 8.211 8.222 0.011 8 0 no 0.117 0 0
1 11 ARG QB 20 yes 100.0 99.6 0.102 0.102 0.000 4 0 no 0.066 0 0
1 13 VAL QG 18 no 100.0 53.7 8.199 15.257 7.058 5 0 yes 2.669 20 69
1 14 LEU QD 1 no 50.0 40.4 0.662 1.640 0.978 16 0 yes 2.215 10 15
1 15 VAL QG 7 yes 100.0 90.0 8.959 9.950 0.991 6 0 yes 1.480 12 16
1 16 ARG QB 17 yes 100.0 100.0 1.064 1.064 0.000 5 0 no 0.052 0 0
1 16 ARG QD 22 no 45.0 10.3 0.012 0.114 0.102 2 0 no 0.513 0 6
1 16 ARG QG 16 yes 100.0 22.4 7.895 35.217 27.322 5 0 yes 4.527 42 45
1 17 TYR QB 15 no 100.0 98.7 0.335 0.340 0.004 5 0 no 0.130 0 0
1 18 ARG QB 19 no 100.0 99.8 1.471 1.474 0.003 4 0 no 0.087 0 0
1 18 ARG QG 14 no 100.0 84.6 0.742 0.876 0.135 5 0 no 0.380 0 0
1 19 ARG QB 6 no 100.0 96.5 0.333 0.345 0.012 6 0 no 0.221 0 0
1 19 ARG QG 2 yes 100.0 94.3 0.381 0.405 0.023 9 0 no 0.270 0 0
1 20 CYS QB 13 no 100.0 100.0 0.750 0.750 0.000 5 0 no 0.019 0 0
1 21 TRP QB 12 no 100.0 100.0 0.986 0.986 0.000 5 0 no 0.000 0 0
stop_
save_