Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
470762 | 1ap4 RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ap4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 40
_Stereo_assign_list.Total_e_low_states 0.001
_Stereo_assign_list.Total_e_high_states 16.352
_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 TYR QB 16 no 30.0 100.0 0.009 0.009 0.000 12 3 no 0.000 0 0
1 9 VAL QG 19 no 100.0 100.0 1.058 1.058 0.000 11 1 no 0.000 0 0
1 11 GLN QB 23 no 87.5 100.0 0.138 0.138 0.000 9 0 no 0.000 0 0
1 11 GLN QE 29 no 2.5 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 12 LEU QB 9 no 100.0 100.0 1.197 1.197 0.000 13 2 no 0.000 0 0
1 12 LEU QD 15 no 10.0 100.0 0.008 0.008 0.000 12 3 no 0.000 0 0
1 15 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 16 GLN QE 36 no 2.5 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 18 ASN QB 10 no 100.0 100.0 2.384 2.384 0.000 13 4 no 0.019 0 0
1 18 ASN QD 21 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.016 0 0
1 24 PHE QB 8 no 87.5 100.0 0.012 0.012 0.000 14 0 no 0.000 0 0
1 25 ASP QB 26 no 47.5 100.0 0.004 0.004 0.000 8 2 no 0.000 0 0
1 27 PHE QB 11 no 50.0 100.0 0.013 0.013 0.000 12 0 no 0.000 0 0
1 28 VAL QG 1 no 100.0 100.0 0.384 0.384 0.000 30 3 no 0.012 0 0
1 29 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 CYS QB 18 no 100.0 100.0 2.585 2.585 0.000 11 1 no 0.019 0 0
1 41 LEU QD 17 no 72.5 100.0 0.111 0.111 0.000 11 0 no 0.027 0 0
1 44 VAL QG 4 no 100.0 99.8 0.065 0.065 0.000 19 2 no 0.058 0 0
1 48 LEU QD 6 no 100.0 57.3 0.000 0.000 0.000 15 2 no 0.077 0 0
1 50 GLN QB 25 no 100.0 100.0 0.305 0.305 0.000 8 0 no 0.040 0 0
1 50 GLN QE 32 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.032 0 0
1 51 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLU QB 31 no 100.0 100.0 0.619 0.619 0.000 5 0 no 0.025 0 0
1 57 LEU QD 30 no 55.0 100.0 0.174 0.174 0.000 5 0 no 0.000 0 0
1 58 GLN QE 24 no 50.0 100.0 0.480 0.480 0.000 8 0 no 0.023 0 0
1 64 VAL QG 7 no 40.0 100.0 0.008 0.008 0.000 14 0 no 0.000 0 0
1 72 VAL QG 2 no 100.0 100.0 2.071 2.071 0.000 22 2 no 0.000 0 0
1 74 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 77 PHE QB 14 no 97.5 100.0 0.082 0.082 0.000 12 2 no 0.019 0 0
1 78 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 78 LEU QD 3 no 100.0 100.0 2.787 2.787 0.000 20 7 no 0.000 0 0
1 79 VAL QG 13 no 12.5 100.0 0.002 0.002 0.000 12 2 no 0.000 0 0
1 81 MET QB 12 no 100.0 100.0 1.838 1.838 0.000 12 2 no 0.040 0 0
1 82 VAL QG 5 no 100.0 0.0 0.000 0.001 0.001 18 1 no 0.080 0 0
1 83 ARG QB 22 no 30.0 100.0 0.013 0.013 0.000 10 0 no 0.000 0 0
stop_
save_