manual.3a.html
来自「最经典的分子对结软件」· HTML 代码 · 共 150 行
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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML EXPERIMENTAL 970324//EN"><HTML><HEAD><META NAME="GENERATOR" CONTENT="Adobe FrameMaker 5.5/HTML Export Filter"><LINK REL="STYLESHEET" HREF="Manual.css"><TITLE> reformatms</TITLE></HEAD><BODY BGCOLOR="#ffffff"><H2 CLASS="Heading-3"><A NAME="pgfId=3969"> </A><A NAME="22646"> </A><A NAME="marker=15102"> </A>reformatms</H2><P CLASS="Body"><A NAME="pgfId=3973"> </A>Author: Renee DesJarlais</P><P CLASS="Body"><A NAME="pgfId=3979"> </A>reformatms converts an ms file of qcpe format to an ms file of the format read by <A HREF="Manual.20.html#17338" CLASS="XRef">sphgen</A>. reformatms requires a Brookhaven Protein Data Bank coordinate file as well as the QCPE ms file as input. The program is interactive. </P><P CLASS="Body"><A NAME="pgfId=3983"> </A>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:</P><P CLASS="Body"><A NAME="pgfId=3985"> </A> </P><P CLASS="Body"><A NAME="pgfId=3987"> </A> (3I5, I2, 3F9.3, 4F7.3, I2)</P><P CLASS="Body"><A NAME="pgfId=3989"> </A> </P><P CLASS="Body"><A NAME="pgfId=3991"> </A> n1, n2, n3, shape, x, y, z, area, xn, yn, zn, buried</P><P CLASS="Body"><A NAME="pgfId=3993"> </A> </P><P CLASS="Body"><A NAME="pgfId=3995"> </A> n1 atom number of atom that surface point is on or closest to</P><P CLASS="Body"><A NAME="pgfId=3997"> </A> n2 other atom that probe touches (0 for convex)</P><P CLASS="Body"><A NAME="pgfId=3999"> </A> n3 third atom that probe touches, n3>n2 (0 for convex and saddle)</P><P CLASS="Body"><A NAME="pgfId=4001"> </A> shape 1: convex, 2: saddle, 3: concave</P><P CLASS="Body"><A NAME="pgfId=4003"> </A> x, y, z coordinates of surface point</P><P CLASS="Body"><A NAME="pgfId=4005"> </A> area solvent-accessible area</P><P CLASS="Body"><A NAME="pgfId=4007"> </A> xn, yn, zn components of the unit vector normal</P><P CLASS="Body"><A NAME="pgfId=4009"> </A> buried 0: exposed, 1: buried, blank: not determined</P><P CLASS="Body"><A NAME="pgfId=4011"> </A> </P><P CLASS="Body"><A NAME="pgfId=4013"> </A> The lines must be sorted by n1.</P><P CLASS="Body"><A NAME="pgfId=4015"> </A> </P><P CLASS="Body"><A NAME="pgfId=4017"> </A> </P><P CLASS="Body"><A NAME="pgfId=4019"> </A>The ms format that sphgen reads and the information that it contains are listed below:</P><P CLASS="Body"><A NAME="pgfId=4021"> </A> </P><P CLASS="Body"><A NAME="pgfId=4023"> </A> (A3, I5, 2X, A3, 3(F8.3, X), X, A3, 4F7.3)</P><P CLASS="Body"><A NAME="pgfId=4025"> </A> </P><P CLASS="Body"><A NAME="pgfId=4027"> </A> resnm, nres, atnm, x, y, z, srftag, area, xn, yn, zn</P><P CLASS="Body"><A NAME="pgfId=4029"> </A> </P><P CLASS="Body"><A NAME="pgfId=4031"> </A> resnm residue name of the closest atom, or the atom itself (if srftag = A)</P><P CLASS="Body"><A NAME="pgfId=4033"> </A> nres residue number of the closest atom, or the atom itself (if srftag = A)</P><P CLASS="Body"><A NAME="pgfId=4035"> </A> atnm name of the closest atom, or the atom itself (if srftag = A)</P><P CLASS="Body"><A NAME="pgfId=4037"> </A> x, y, z coordinates of the point or atom</P><P CLASS="Body"><A NAME="pgfId=4039"> </A> srftag A: atom, SR0: reentrant point, SS0: saddle point, SC0: convex point</P><P CLASS="Body"><A NAME="pgfId=4041"> </A> area solvent-accessible area (blank if srftag = A)</P><P CLASS="Body"><A NAME="pgfId=4043"> </A> xn, yn, zn components of the unit vector normal (blank if srftag = A)</P><CENTER><P>⌨️ 快捷键说明
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