Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
521120 | 2lje RC | 17931 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lje
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_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 15
_Stereo_assign_list.Total_e_low_states 0.087
_Stereo_assign_list.Total_e_high_states 24.038
_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 21 LYS QB 11 no 93.3 97.3 0.195 0.201 0.005 7 0 no 0.130 0 0
1 22 LEU QB 3 no 100.0 99.8 2.592 2.597 0.005 11 3 no 0.137 0 0
1 22 LEU QD 8 no 100.0 100.0 5.244 5.245 0.000 9 3 no 0.042 0 0
1 23 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 HIS QB 9 no 100.0 99.9 2.423 2.426 0.002 8 1 no 0.079 0 0
1 28 ASP QB 1 no 100.0 99.9 1.507 1.508 0.001 12 1 no 0.056 0 0
1 29 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 35 PHE QB 2 no 100.0 99.4 1.296 1.303 0.007 11 1 no 0.175 0 0
1 36 GLU QG 4 no 100.0 99.7 2.491 2.498 0.007 9 1 no 0.114 0 0
1 44 TRP QB 7 no 100.0 99.8 1.570 1.572 0.002 9 2 no 0.169 0 0
1 45 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASN QD 6 no 100.0 99.7 3.119 3.128 0.010 9 2 no 0.160 0 0
1 49 ASN QB 10 no 100.0 99.0 0.794 0.802 0.008 7 0 no 0.143 0 0
1 49 ASN QD 24 no 26.7 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 50 PRO QB 19 no 100.0 100.0 1.024 1.024 0.000 3 1 no 0.000 0 0
1 50 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QG 18 no 100.0 98.3 0.655 0.666 0.011 3 1 no 0.167 0 0
1 51 LEU QB 5 no 100.0 98.5 1.037 1.053 0.016 9 2 no 0.144 0 0
1 53 LYS QB 15 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.194 0 0
1 54 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 57 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
stop_
save_