Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573820 | 2mle RC | 19816 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mle
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 0.047
_Stereo_assign_list.Total_e_high_states 4.370
_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 8 LEU QB 11 no 100.0 86.6 0.003 0.003 0.000 10 2 no 0.178 0 0
1 8 LEU QD 10 no 100.0 0.0 0.000 0.012 0.012 10 2 no 0.226 0 0
1 11 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PHE QB 7 no 100.0 100.0 0.003 0.003 0.000 11 0 no 0.234 0 0
1 14 MET QB 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 15 PHE QB 14 no 65.0 98.9 0.156 0.157 0.002 9 0 no 0.121 0 0
1 17 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 20 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 TYR QB 3 no 95.0 100.0 0.487 0.487 0.000 13 0 no 0.057 0 0
1 24 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASP QB 13 no 70.0 95.6 0.112 0.117 0.005 9 0 no 0.229 0 0
1 28 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 33 GLN QG 5 no 70.0 99.6 0.220 0.220 0.001 12 0 no 0.072 0 0
1 36 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QB 15 no 75.0 100.0 0.213 0.213 0.000 9 2 no 0.036 0 0
1 47 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 MET QB 20 no 45.0 89.7 0.010 0.011 0.001 5 0 no 0.123 0 0
1 48 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 9 no 45.0 94.5 0.041 0.043 0.002 10 0 no 0.116 0 0
1 51 GLY QA 2 no 85.0 99.6 0.378 0.380 0.002 13 0 no 0.132 0 0
1 52 ASP QB 18 no 60.0 99.0 0.489 0.494 0.005 6 0 no 0.260 0 0
1 53 LYS QG 27 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.147 0 0
1 55 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLY QA 12 no 55.0 99.9 0.154 0.155 0.000 9 0 no 0.061 0 0
1 58 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASP QB 8 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.064 0 0
1 61 TYR QB 16 no 100.0 96.4 0.153 0.159 0.006 8 0 no 0.333 0 0
1 63 GLU QB 6 no 85.0 99.7 1.821 1.825 0.005 12 2 no 0.147 0 0
1 64 PHE QB 1 no 100.0 100.0 0.085 0.085 0.000 13 0 no 0.000 0 0
1 65 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.108 0 0
1 71 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_