Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
507604 | 2emz RC | 10228 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2emz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.012
_Stereo_assign_list.Total_e_high_states 125.726
_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 10 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QB 19 no 100.0 100.0 1.110 1.110 0.000 12 5 no 0.009 0 0
1 11 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QB 23 no 100.0 100.0 2.409 2.409 0.000 9 0 no 0.009 0 0
1 12 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.014 0 0
1 12 PRO QG 17 no 100.0 100.0 0.594 0.594 0.000 12 3 no 0.000 0 0
1 13 PHE QB 6 no 100.0 100.0 1.716 1.716 0.000 20 11 no 0.005 0 0
1 14 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 14 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 15 CYS QB 5 no 100.0 100.0 1.954 1.954 0.000 24 7 no 0.009 0 0
1 16 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 12 no 100.0 100.0 3.268 3.268 0.000 15 4 no 0.026 0 0
1 17 GLU QG 10 no 100.0 99.9 3.103 3.105 0.002 17 5 no 0.072 0 0
1 18 CYS QB 22 no 100.0 100.0 6.203 6.203 0.000 10 4 no 0.030 0 0
1 19 GLY QA 13 no 100.0 100.0 1.886 1.886 0.000 15 5 no 0.025 0 0
1 20 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.012 0 0
1 20 LYS QD 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 LYS QE 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 20 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 22 PHE QB 9 no 100.0 100.0 3.281 3.281 0.000 18 11 no 0.011 0 0
1 23 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.014 0 0
1 24 ARG QB 20 no 100.0 99.8 1.124 1.127 0.002 11 6 no 0.197 0 0
1 24 ARG QD 29 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.197 0 0
1 25 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 25 ARG QD 30 no 100.0 100.0 2.919 2.920 0.000 7 3 no 0.074 0 0
1 26 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 27 HIS QB 11 no 100.0 100.0 1.864 1.864 0.000 17 6 no 0.017 0 0
1 28 LEU QB 3 no 100.0 100.0 2.598 2.598 0.000 29 13 no 0.041 0 0
1 28 LEU QD 1 no 100.0 100.0 47.230 47.230 0.000 49 17 no 0.017 0 0
1 30 GLY QA 7 no 100.0 100.0 4.042 4.044 0.002 18 3 no 0.062 0 0
1 31 HIS QB 4 no 100.0 100.0 2.757 2.757 0.000 24 6 no 0.021 0 0
1 32 LEU QB 15 no 100.0 100.0 1.706 1.706 0.000 14 5 no 0.054 0 0
1 32 LEU QD 2 no 100.0 100.0 27.705 27.706 0.000 37 12 no 0.036 0 0
1 33 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.020 0 0
1 34 LEU QB 18 no 100.0 100.0 1.270 1.270 0.000 12 4 no 0.006 0 0
1 34 LEU QD 8 no 100.0 100.0 4.811 4.811 0.000 18 5 no 0.026 0 0
1 35 HIS QB 14 no 100.0 100.0 2.161 2.161 0.000 15 7 no 0.011 0 0
1 36 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 37 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 38 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.109 0 0
stop_
save_