Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583827 | 2mto RC | 25174 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mto
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 28.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.329
_Stereo_assign_list.Total_e_high_states 8.191
_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 GLY QA 17 no 100.0 14.3 0.000 0.003 0.003 3 0 no 0.173 0 0
1 3 CYS QB 10 yes 85.0 99.5 0.850 0.854 0.004 6 0 no 0.147 0 0
1 4 SER QB 21 no 75.0 98.7 0.004 0.004 0.000 2 0 no 0.232 0 0
1 5 ASP QB 4 yes 100.0 78.5 2.394 3.051 0.657 9 3 yes 0.905 0 14
1 6 PRO QB 7 no 100.0 100.0 0.014 0.014 0.000 8 5 no 0.177 0 0
1 6 PRO QD 1 no 100.0 89.2 0.744 0.835 0.091 11 6 no 0.300 0 0
1 6 PRO QG 5 no 100.0 99.9 0.019 0.019 0.000 9 5 no 0.186 0 0
1 7 ARG QB 9 no 80.0 51.0 0.000 0.001 0.000 7 3 no 0.090 0 0
1 7 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 7 ARG QG 15 no 35.0 70.8 0.036 0.050 0.015 5 3 no 0.442 0 0
1 9 ARG QB 2 no 100.0 60.8 0.170 0.279 0.109 10 4 no 0.455 0 0
1 9 ARG QD 14 yes 85.0 96.8 0.134 0.138 0.004 5 3 no 0.153 0 0
1 9 ARG QG 11 no 100.0 90.3 0.241 0.267 0.026 6 3 no 0.222 0 0
1 10 TYR QB 8 yes 90.0 43.8 0.289 0.660 0.371 7 1 no 0.792 0 9
1 11 ARG QB 3 no 100.0 92.2 0.070 0.076 0.006 9 3 no 0.428 0 0
1 11 ARG QD 13 no 95.0 99.4 0.006 0.006 0.000 5 3 no 0.357 0 0
1 11 ARG QG 12 no 40.0 79.7 0.034 0.042 0.009 5 2 no 0.452 0 0
1 12 CYS QB 6 yes 100.0 99.2 1.451 1.463 0.011 8 0 no 0.171 0 0
1 13 ARG QB 16 no 65.0 5.4 0.001 0.010 0.009 4 2 no 0.212 0 0
1 13 ARG QD 19 yes 95.0 98.6 0.402 0.408 0.006 3 2 no 0.162 0 0
1 13 ARG QG 18 no 35.0 12.9 0.001 0.009 0.008 3 2 no 0.178 0 0
stop_
save_