Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
411715 | 2awt RC | 6801 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2awt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.2
_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 0.102
_Stereo_assign_list.Total_e_high_states 20.151
_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 6 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 HIS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ILE QG 7 no 100.0 99.9 3.726 3.729 0.003 6 0 no 0.080 0 0
1 19 ASN QB 20 no 0.0 0.0 0.000 0.003 0.003 4 2 no 0.099 0 0
1 19 ASN QD 42 no 100.0 100.0 1.465 1.465 0.000 2 0 no 0.000 0 0
1 20 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 21 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.083 0 0
1 22 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLY QA 3 no 100.0 100.0 2.311 2.312 0.001 7 0 no 0.056 0 0
1 25 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 29 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 31 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 31 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 32 PHE QB 2 no 100.0 99.9 1.638 1.639 0.002 7 0 no 0.171 0 0
1 34 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 HIS QB 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 39 PRO QD 23 no 35.0 100.0 0.048 0.048 0.000 3 0 no 0.000 0 0
1 40 LEU QB 4 no 100.0 100.0 0.560 0.560 0.000 7 2 no 0.000 0 0
1 40 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 43 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 50 ARG QD 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 54 SER QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 57 GLN QB 5 no 100.0 100.0 2.040 2.040 0.000 6 0 no 0.017 0 0
1 60 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 61 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLN QB 29 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 68 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QB 22 no 100.0 98.6 1.445 1.465 0.021 3 0 no 0.452 0 0
1 69 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 71 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QB 1 no 100.0 99.2 2.557 2.578 0.021 9 2 no 0.195 0 0
1 84 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 PHE QB 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 87 PHE QD 21 yes 95.0 98.9 4.260 4.309 0.048 3 0 no 0.981 0 1
1 88 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 TYR QD 46 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.025 0 0
stop_
save_