Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434047 | 2jvx RC | 15499 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jvx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 13.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.452
_Stereo_assign_list.Total_e_high_states 41.279
_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 5 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 CYS QB 3 no 100.0 99.8 0.168 0.168 0.000 19 6 no 0.040 0 0
1 7 PRO QB 20 no 90.0 78.1 0.335 0.429 0.094 5 2 no 0.693 0 2
1 7 PRO QD 10 no 80.0 89.1 0.800 0.898 0.098 12 7 no 0.693 0 2
1 8 LYS QB 13 no 80.0 99.8 0.171 0.172 0.000 9 3 no 0.039 0 0
1 8 LYS QD 21 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 8 LYS QE 18 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 8 LYS QG 7 no 50.0 0.2 0.000 0.000 0.000 14 10 no 0.013 0 0
1 9 CYS QB 12 no 100.0 98.4 0.361 0.367 0.006 9 3 no 0.105 0 0
1 10 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 11 TYR QB 6 no 100.0 99.9 0.674 0.675 0.000 14 3 no 0.058 0 0
1 12 GLN QB 23 no 70.0 11.7 0.001 0.008 0.007 4 0 no 0.226 0 0
1 12 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QB 15 no 50.0 21.1 0.040 0.187 0.148 8 4 no 0.027 0 0
1 14 PRO QD 4 no 50.0 16.0 0.031 0.193 0.162 15 4 yes 0.561 0 5
1 16 MET QG 29 no 40.0 67.7 0.203 0.300 0.097 1 1 yes 1.416 1 2
1 17 ASP QB 26 no 100.0 97.4 0.453 0.465 0.012 2 0 no 0.188 0 0
1 19 LEU QB 5 yes 100.0 100.0 0.421 0.421 0.000 15 6 no 0.031 0 0
1 19 LEU QD 1 no 100.0 99.0 28.606 28.908 0.302 35 12 yes 1.518 1 2
1 20 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 21 ILE QG 11 no 100.0 100.0 2.428 2.429 0.000 11 0 no 0.033 0 0
1 22 HIS QB 8 no 100.0 99.1 0.090 0.091 0.001 13 2 no 0.058 0 0
1 23 VAL QG 2 no 100.0 94.4 4.926 5.219 0.293 22 8 yes 0.708 0 7
1 24 MET QG 16 no 80.0 25.5 0.073 0.286 0.213 7 3 no 0.000 0 0
1 25 GLU QB 14 no 80.0 36.8 0.007 0.018 0.011 8 0 no 0.305 0 0
1 25 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 CYS QB 9 no 40.0 93.3 0.015 0.016 0.001 12 0 no 0.068 0 0
1 27 ILE QG 22 no 20.0 80.4 0.024 0.029 0.006 4 0 no 0.171 0 0
1 28 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_