作者的程式編譯完後叫做CE,但因為Mac上大小寫不分,會造成與資料夾同名,故建議編譯出來的名稱叫做ce.exe會比較方面。編出來的程式與比較的結構必須要放在同一個資料夾內,這支程式才能夠順利運行此資料夾的結構如下...
ce CE的資料夾
├── 1hba.pdb 要比對的結構1
├── 4hhb.pdb 要比對的結構2
├── ce.exe CE主程式
├── pom
│ └── mkDB CE主程式需要的程式
└── scratch 計算中暫存程式放置區
上面載到的版本會是
Structure Alignment Calculator, version 1.02, last modified: Jun 15, 2001.
CE Algorithm, version 1.00, 1998.
執行方式有下面兩種:
- ce.exe - 4hhb.pdb A 1hba.pdb B scratch
- ce.exe - 4hhb.pdb - 1hba.pdb - scratch
計算出來的的結果的解釋:
- Alignment length:number of aligned positions
- Rmsd:root mean square deviation (in Angstroms) calculated for the best superposition;
- Z-Score - z-score from CE statistical model. Typical values:
- >4.5 family level similarity
- 4.0-4.5 superfamily level similarities, strong function related similarities or strong recurring fold
- 3.7-4.0 twilight zone where some similarities of biological significance can be seen
- <3.7 similarities of low significance, but still some biologically important similarities can be revealed, but interpretation normally requires additional evidence
- Gaps - number of not aligned position within the alignment
- CPU - computation time in seconds
- Sequence identities - sequence identites for aligned positions
_EOF_
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