Remarks ste_xplor_top.txt
Remarks Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 22:25:47 2008 for A. Nonymous
Remarks Auto-generated by XPLO2D from file ste_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    12.01100 ! assuming C -> 12.01100 + 1.008 * 0 (Hs)
 MASS O_2    15.99900 ! assuming O -> 15.99900 + 1.008 * 0 (Hs)
 MASS O_3    17.00700 ! assuming O -> 15.99900 + 1.008 * 1 (Hs)
 MASS C_4    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_5    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_6    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_7    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_8    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_9    14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_10   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_11   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_12   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_13   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_14   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_15   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_16   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_17   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_18   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_19   14.02700 ! assuming C -> 12.01100 + 1.008 * 2 (Hs)
 MASS C_20   15.03500 ! assuming C -> 12.01100 + 1.008 * 3 (Hs)

 autogenerate angles=true end

RESIdue STE

 { 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  C1   TYPE C_1   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  O1   TYPE O_2   CHARge  0.0  END ! Nr of Hs =  0
 ATOM  O2   TYPE O_3   CHARge  0.0  END ! Nr of Hs =  1
 ATOM  C2   TYPE C_4   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C3   TYPE C_5   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C4   TYPE C_6   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C5   TYPE C_7   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C6   TYPE C_8   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C7   TYPE C_9   CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C8   TYPE C_10  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C9   TYPE C_11  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C10  TYPE C_12  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C11  TYPE C_13  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C12  TYPE C_14  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C13  TYPE C_15  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C14  TYPE C_16  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C15  TYPE C_17  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C16  TYPE C_18  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C17  TYPE C_19  CHARge  0.0  END ! Nr of Hs =  2
 ATOM  C18  TYPE C_20  CHARge  0.0  END ! Nr of Hs =  3

 BOND  C1   O1       BOND  C1   O2       BOND  C1   C2       BOND  C2   C3
 BOND  C3   C4       BOND  C4   C5       BOND  C5   C6       BOND  C6   C7
 BOND  C7   C8       BOND  C8   C9       BOND  C9   C10      BOND  C10  C11
 BOND  C11  C12      BOND  C12  C13      BOND  C13  C14      BOND  C14  C15
 BOND  C15  C16      BOND  C16  C17      BOND  C17  C18

 { Note: edit these DIHEdrals if necessary }
  DIHEdral  O1   C1   C2   C3  ! flat ? (0 degrees = cis)    -0.07
  DIHEdral  O2   C1   C2   C3  ! flat ? (180 degrees = trans)   180.04
  DIHEdral  C1   C2   C3   C4  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C2   C3   C4   C5  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C3   C4   C5   C6  ! flat ? (180 degrees = trans)   180.04
  DIHEdral  C4   C5   C6   C7  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C5   C6   C7   C8  ! flat ? (180 degrees = trans)   179.96
  DIHEdral  C6   C7   C8   C9  ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C7   C8   C9   C10 ! flat ? (180 degrees = trans)   180.04
  DIHEdral  C8   C9   C10  C11 ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C9   C10  C11  C12 ! flat ? (180 degrees = trans)   179.96
  DIHEdral  C10  C11  C12  C13 ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C11  C12  C13  C14 ! flat ? (180 degrees = trans)   180.04
  DIHEdral  C12  C13  C14  C15 ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C13  C14  C15  C16 ! flat ? (180 degrees = trans)   179.96
  DIHEdral  C14  C15  C16  C17 ! flat ? (180 degrees = trans)   180.00
  DIHEdral  C15  C16  C17  C18 ! flat ? (180 degrees = trans)   180.04

 { Note: edit these IMPRopers if necessary }
 IMPRoper  C1   O1   O2   C2  ! chirality or flatness improper     0.07

 { Note: edit any DONOrs and ACCEptors if necessary }
 ACCEptor  O1   C1
 ACCEptor  O2   C1

END { RESIdue STE }