Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543061 | 2lse RC | 18429 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lse
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 0.033
_Stereo_assign_list.Total_e_high_states 5.642
_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 MET QG 29 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.176 0 0
1 5 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 7 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 8 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 9 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QD 18 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.142 0 0
1 13 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 LEU QB 10 no 100.0 100.0 0.323 0.323 0.000 9 0 no 0.000 0 0
1 16 LEU QD 1 no 100.0 0.0 0.000 0.004 0.004 22 0 no 0.222 0 0
1 17 ASP QB 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.186 0 0
1 18 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 2 no 0.0 0.0 0.000 0.004 0.004 18 0 no 0.163 0 0
1 24 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 PRO QG 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 25 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QG 27 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.240 0 0
1 31 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 34 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0
1 36 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 42 LEU QB 20 no 95.0 100.0 0.407 0.407 0.000 8 2 no 0.000 0 0
1 42 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 44 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 7 no 100.0 100.0 0.747 0.747 0.000 11 0 no 0.032 0 0
1 52 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0
1 57 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QG 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 66 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.054 0 0
1 69 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 70 MET QB 30 no 100.0 100.0 1.662 1.662 0.000 6 2 no 0.054 0 0
1 71 GLU QB 25 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 71 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 LEU QB 5 no 80.0 99.9 2.471 2.474 0.003 12 0 no 0.133 0 0
1 74 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 75 GLU QG 22 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.232 0 0
1 76 GLU QB 12 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.165 0 0
1 76 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 77 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 80 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 81 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.135 0 0
1 87 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0
1 89 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_