proton_info.kollua_polh

c++编写的并行拉马克遗传算法的程序。实现分析对接程序

amide backbone:HN  :HN1 :HN2 :HN3 :
ACE  3
 CH3 C   O
 1
 5  1  2  3    HT1  HT2  HT3
AME  3
 N   H   CT
 1
 5  3  2  1    HT1  HT2  HT3
ALA  5
 CA  N   C   O   CB
 0
ARG 11
 CA  N   C   O   CB  CG  CD  NE  CZ  NH1 NH2
 3
 8  8  7  9    HE
 9 10  9  8 11 HH11 HH12
 9 11  9  8 10 HH21 HH22
ASN  8
 CA  N   C   O   CB  CG  OD1 ND2
 1
 9  8  6  5  7 HD22 HD21
ASP  8
 CA  N   C   O   CB  CG  OD1 OD2
 0
CYH  9
 CA  N   C   O   CB  SG  SG2 CB2  CA2
 0
CYS  6
 CA  N   C   O   CB  SG
 0
GLN  9
 CA  N   C   O   CB  CG  CD  OE1 NE2
 1
 9  9  7  6  8 HE22 HE21
GLU  9
 CA  N   C   O   CB  CG  CD  OE1 OE2
 0
GLY  4
 CA  N   C   O
 0
HEM 44
 CHA C1A C2A CAA CBA CGA C3A CMA C4A CHB C1B C2B CMB C3B CAB CBB C4B CHC C1C C2C
 CMC C3C CAC CBC C4C CHD C1D C2D CMD C3D CAD CBD CGD C4D CA  N   C   O   CB  CG  
 ND1 CE1 NE2 CD2
21
 1  1  2 34    HGM
 2  4  3  5    HP71 HP72
 2  5  4  6    HP73 HP74
 6  8  7  3  9 HM81 HM82 HM83
 1 10  9 11    HDM
 6 13 12 11 14 HM11 HM12 HM13
 1 15 14 16    HV2A
 4 16 15 14 12 HV2T HV2C
 1 18 17 19    HAM
 6 21 20 19 22 HM31 HM32 HM33
 1 23 22 24    HV4A
 4 24 23 22 20 HV4T HV4C
 1 26 25 27    HBM
 6 29 28 27 30 HM51 HM52 HM53
 2 31 30 32    HP61 HP62
 2 32 31 33    HP63 HP64
12 35 36 37 42 HA
 2 39 35 40    HB3  HB2
 8 41 40 42    HD1
 1 42 41 43    HE1
 1 44 43 40    HD2
HID 10
 CA  N   C   O   CB  CG  ND1 CE1 NE2 CD2
 1
 8  7  6  8    HD1
HIE 10
 CA  N   C   O   CB  CG  ND1 CE1 NE2 CD2
 1
 8  9  8 10    HE2
HIP 10
 CA  N   C   O   CB  CG  ND1 CE1 NE2 CD2
 2
 8  7  6  8    HD1
 8  9  8 10    HE2
HIC 11
 CA  N   C   O   CB  CG  ND1 CU  CE1 NE2 CD2
 0
HIS 10
 CA  N   C   O   CB  CG  ND1 CE1 NE2 CD2
 1
 8  9  8 10    HE2
ILE  8
 CA  N   C   O   CB  CG2 CG1 CD1
 0
LEU  8
 CA  N   C   O   CB  CG  CD1 CD2
 0
LYS  9
 CA  N   C   O   CB  CG  CD  CE  NZ
 1
10  9  8  7    HZ1  HZ2  HZ3
MET  8
 CA  N   C   O   CB  CG  SD  CE
 0
MTX 33
 CA  N   CT  O1  O2  CB  CG  CD  OE1 OE2 C   O   C11 C12 C13 C14 C15 C16 N10 CM  
 C9  C6  N5  C4A C4  NA4 N3  C2  NA2 N1  C8A N8  C7
13
12  1  2  3  6
 2  6  1  7
 2  7  6  8
 1 14 13 15
 1 15 14 16
 1 17 16 18
 1 18 13 17
 5 20 19 16
 2 21 19 22
 9 26 25 24
 9 29 28 27
 8 30 28 31
 1 33 22 32
PHE 11
 CA  N   C   O   CB  CG  CD1 CE1 CZ  CE2 CD2
 0
PRO  7
 CA  N   C   O   CB  CG  CD
 0
SER  6
 CA  N   C   O   CB  OG
 1
 7  6  5  1    HG
THR  7
 CA  N   C   O   CB  CG2 OG1
 1
 7  7  5  1    HG1
TRP 14
 CA  N   C   O   CB  CG  CD1 NE1 CE2 CZ2 CH2 CZ3 CE3 CD2
 1
 8  8  7  9    HE1
TYR 12
 CA  N   C   O   CB  CG  CD1 CE1 CZ  CE2 CD2 OH
 1
 7 12  9  8    HH
VAL  7
 CA  N   C   O   CB  CG1 CG2
 0