The QCPE MS file must be in the long format: The Fortran format for this file and the information contained in it are listed below:

           (3I5, I2, 3F9.3, 4F7.3, I2)

           n1, n2, n3, shape, x, y, z, area, xn, yn, zn, buried

n1

atom number of atom that surface point is on or closest to

n2

other atom that probe touches (0 for convex)

n3

third atom that probe touches, n3>n2 (0 for convex and saddle)

shape

1: convex, 2: saddle, 3: concave

x, y, z

coordinates of surface point

area

solvent-accessible area

xn, yn, zn

components of the unit vector normal

buried

0: exposed, 1: buried, blank: not determined

The MS format that sphgen reads and the information that it contains are listed below:

           (A3, I5, 2X, A3, 3(F8.3, X), X, A3, 4F7.3)

           resnm, nres, atnm, x, y, z, srftag, area, xn, yn, zn

resnm

residue name of the closest atom, or the atom itself (if srftag = A)

nres

residue number of the closest atom, or the atom itself (if srftag = A)

atnm

name of the closest atom, or the atom itself (if srftag = A)

x, y, z

coordinates of the point or atom

srftag

A: atom, SR0: reentrant point, SS0: saddle point, SC0: convex point

area

solvent-accessible area (blank if srftag = A)

xn, yn, zn

components of the unit vector normal (blank if srftag = A)