Remarks 4bf_xplor_top.txt
Remarks Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 08:35:51 2008 for A. Nonymous
Remarks Auto-generated by XPLO2D from file 4bf_msd.pdb
Remarks You *MUST* check/edit MASSes and CHARges !!!
Remarks Check DONOrs and ACCEptors
Remarks Verify IMPRopers yourself
Remarks DIHEdrals which are not flat are commented out

 set echo=false end

 { Note: edit masses if necessary }
 MASS C_1    13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)
 MASS C_2    13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)
 MASS C_3    12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs)
 MASS BR_4   79.90400 ! assuming BR -> 79.90400 + 1.008 * 0 (Hs)
 MASS C_5    13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)
 MASS C_6    13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)
 MASS C_7    12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs)
 MASS C_8    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_9    13.01900 ! assuming C -> 12.01100 + 1.008 * 1 (Hs)
 MASS N_10   15.01500 ! assuming N -> 14.00700 + 1.008 * 1 (Hs)
 MASS C_11   12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs)
 MASS O_12   17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs)
 MASS O_13   15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs)

 autogenerate angles=true end

RESIdue 4BF

 { Note: electrostatics should normally not be used in }
 { crystallographic refinement since it can produce }
 { artefacts. For this reason, all charges are set to }
 { zero by default. Edit them if necessary }
GROUp
 ATOM  CD1  TYPE C_1   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  CE1  TYPE C_2   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  CZ   TYPE C_3   CHARge  0.0  END ! Nr of Hs =  0
 ATOM BR    TYPE BR_4  CHARge  0.0  END ! Nr of Hs =  0
 ATOM  CE2  TYPE C_5   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  CD2  TYPE C_6   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  CG   TYPE C_7   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  CB   TYPE C_8   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  CA   TYPE C_9   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  N    TYPE N_10  CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C    TYPE C_11  CHARge  0.0  END ! Nr of Hs =  0
 ATOM  OXT  TYPE O_12  CHARge  0.0  END ! Nr of Hs =  1
 ATOM  O    TYPE O_13  CHARge  0.0  END ! Nr of Hs =  0

 BOND  CD1  CE1      BOND  CD1  CG       BOND  CE1  CZ       BOND  CZ  BR
 BOND  CZ   CE2      BOND  CE2  CD2      BOND  CD2  CG       BOND  CG   CB
 BOND  CB   CA       BOND  CA   N        BOND  CA   C        BOND  C    OXT
 BOND  C    O

 { Note: edit these DIHEdrals if necessary }
  DIHEdral  CG   CD1  CE1  CZ  ! flat ? (0 degrees = cis)     0.45
  DIHEdral  CE1  CD1  CG   CD2 ! flat ? (0 degrees = cis)    -0.50
  DIHEdral  CE1  CD1  CG   CB  ! flat ? (180 degrees = trans)   179.78
  DIHEdral  CD1  CE1  CZ  BR   ! flat ? (180 degrees = trans)   179.71
  DIHEdral  CD1  CE1  CZ   CE2 ! flat ? (0 degrees = cis)    -0.17
  DIHEdral  CE1  CZ   CE2  CD2 ! flat ? (0 degrees = cis)    -0.07
  DIHEdral BR    CZ   CE2  CD2 ! flat ? (180 degrees = trans)   180.05
  DIHEdral  CZ   CE2  CD2  CG  ! flat ? (0 degrees = cis)     0.03
  DIHEdral  CE2  CD2  CG   CD1 ! flat ? (0 degrees = cis)     0.26
  DIHEdral  CE2  CD2  CG   CB  ! flat ? (180 degrees = trans)   179.98
! DIHEdral  CD1  CG   CB   CA  ! flexible dihedral ???   -90.22
! DIHEdral  CD2  CG   CB   CA  ! flexible dihedral ???    90.06
! DIHEdral  CG   CB   CA   N   ! flexible dihedral ???   -65.08
  DIHEdral  CG   CB   CA   C   ! flat ? (180 degrees = trans)   175.01
! DIHEdral  CB   CA   C    OXT ! flexible dihedral ???   -80.05
! DIHEdral  CB   CA   C    O   ! flexible dihedral ???    99.96

 { Note: edit these IMPRopers if necessary }
 IMPRoper  CZ   CE1 BR    CE2 ! chirality or flatness improper     0.06
 IMPRoper  CG   CD1  CD2  CB  ! chirality or flatness improper     0.17
 IMPRoper  CA   CB   N    C   ! chirality or flatness improper    35.39
 IMPRoper  C    CA   OXT  O   ! chirality or flatness improper     0.00

 { Note: edit any DONOrs and ACCEptors if necessary }
! DONOr H?1  N
 ACCEptor  OXT  C
 ACCEptor  O    C

END { RESIdue 4BF }