! (Supplementary Information)
! Decrypting Cryptochrome: Revealing the Molecular Identity of the Photoactivation Reaction
! Ilia A. Solov'yov, Tatiana Domratcheva, Abdul Rehaman Moughal Shahi, Klaus Schulten

MASS     1 HAX    1.00800 H
MASS     2 HX     1.00800 H
MASS     3 HPX    1.00800 H
MASS     4 CAX   12.01100 C
MASS     5 CYX   12.01100 C
MASS     6 CT2X  12.01100 C
MASS     7 CPTX  12.01100 C
MASS     8 NYX   14.00700 N


AUTO ANGLES DIHE   

RESI TRPP         1.00            
GROUP                             
ATOM N    NH1    -0.470           !     |                  HE3                       
ATOM HN   H       0.310           !  HN-N                   |                        
ATOM CA   CT1     0.070           !     |   HB1            CE3                       
ATOM HA   HB      0.090           !     |   |             /  \\                      
GROUP                             !  HA-CA--CB---CG-----CD2   CZ3--HZ3               
ATOM CB   CT2X    0.060           !     |   |    ||     ||     |                     
ATOM HB1  HAX     0.060           !     |   HB2  CD1    CE2   CH2--HH2               
ATOM HB2  HAX     0.060           !   O=C       /   \   / \  //                      
GROUP                             !     |     HD1    NE1   CZ2                       
ATOM CG   CYX    -0.090           !                   |     |                        
ATOM CD1  CAX     0.320           !                  HE1   HZ2                       
ATOM HD1  HPX     0.170                                                              
ATOM NE1  NYX    -0.630                                                              
ATOM HE1  HX      0.450                                                              
ATOM CE2  CPTX    0.450                                                              
ATOM CD2  CPTX    0.040                                                              
GROUP                                                                                
ATOM CE3  CAX    -0.140                                                              
ATOM HE3  HPX     0.200                                                              
GROUP                                                                                
ATOM CZ3  CAX    -0.210                                                              
ATOM HZ3  HPX     0.190                                                              
GROUP                                                                                 
ATOM CZ2  CAX    -0.360                                                               
ATOM HZ2  HPX     0.230                                                          
GROUP                                                                            
ATOM CH2  CAX     0.050                                                          
ATOM HH2  HPX     0.150
GROUP                         
ATOM C    C       0.510
ATOM O    O      -0.510
BOND CB  CA   CG  CB   CD2 CG   NE1 CD1   
BOND CZ2 CE2   
BOND N   HN   N   CA     C   CA   C   +N   
BOND CZ3 CH2  CD2 CE3  NE1   CE2  CA  HA   CB  HB1   
BOND CB  HB2  CD1 HD1  NE1   HE1  CE3 HE3  CZ2 HZ2   
BOND CZ3 HZ3  CH2 HH2
DOUBLE  O   C   CD1 CG   CE2 CD2  CZ3 CE3  CH2 CZ2     
IMPR N -C CA HN  C CA +N O   
CMAP -C  N  CA  C   N  CA  C  +N
DONOR HN N   
DONOR HE1 NE1   
ACCEPTOR O C