From: Rossen Apostolov Date: Thu, 20 Feb 2014 15:34:45 +0000 (+0100) Subject: Removed the deprecated gmx.ff and gmx2.ff. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=b175dd2c7c24cc5ea2c94a801055ea0fbfbbfe26;p=alexxy%2Fgromacs.git Removed the deprecated gmx.ff and gmx2.ff. There are still a few places in the manual that need to be fixed. Change-Id: I5c265470c1b73cb755918c5a000208da3d1e7b22 --- diff --git a/manual/forcefield.tex b/manual/forcefield.tex index 7b5cb6ce68..0b66aee2d6 100644 --- a/manual/forcefield.tex +++ b/manual/forcefield.tex @@ -2801,16 +2801,11 @@ to be the so-called ``{\gromacs} force field,'' which was based on \gromosv{87}~\cite{biomos}\index{GROMOS87}, with a small modification concerning the interaction between water oxygens and carbon atoms~\cite{Buuren93b,Mark94}, as well as 10 extra atom -types~\cite{Jorgensen83,Buuren93a,Buuren93b,Mark94,Liu95}. Whenever -using this force field, please cite the above references, and {\bf do not} -call it the ``{\gromacs} force field,'' instead name it -\gromosv{87}~\cite{biomos} with corrections as detailed -in~\cite{Buuren93b,Mark94}. As noted by {\tt pdb2gmx}, this force field is -``deprecated,'' indicating that newer, perhaps more reliable, versions of this -parameter set are available. For backwards compatibility, it is maintained -in the current release. Should you have a justifiable reason to use this -force field, all necessary files are provided in the {\tt gmx.ff} sub-directory -of the {\gromacs} library. See also the note in~\ssecref{atomtype}. +types~\cite{Jorgensen83,Buuren93a,Buuren93b,Mark94,Liu95}. + +Since version 5.0 this force field has been ``deprecated''. Should +you have a justifiable reason to use this force field please +use eariler versions of {\gromacs}. \subsubsection{All-hydrogen force field} The \gromosv{87}-based all-hydrogen force field is almost identical to the diff --git a/manual/special.tex b/manual/special.tex index 621b9a2d4d..ce495bf6e5 100644 --- a/manual/special.tex +++ b/manual/special.tex @@ -2005,7 +2005,7 @@ Adaptive water SOL 8507 \end{verbatim}} The $\sigma$ and $\epsilon$ values correspond to $C_6=1$ and $C_{12}=1$ and thus the table file should contain the coarse-grained interaction in either the $C_6$ or $C_{12}$ column. In the example the OPLS force field is used where $\sigma$ and $\epsilon$ are specified. -Note that for force fields which define atomtypes directly in terms of $C_6$ and $C_{12}$ ( like {\tt gmx.ff} ) one can simply set $C_6=0$ and $C_{12}=1$. See section \ssecref{userpot} for more details on tabulated interactions. Since now the water molecule has a virtual site the coordinate file also needs to include that. +Note that for force fields which define atomtypes directly in terms of $C_6$ and $C_{12}$ ( like {\tt gromos43a1.ff} ) one can simply set $C_6=0$ and $C_{12}=1$. See section \ssecref{userpot} for more details on tabulated interactions. Since now the water molecule has a virtual site the coordinate file also needs to include that. {\small \begin{verbatim} adaptive water coordinates diff --git a/manual/topology.tex b/manual/topology.tex index 6c4d9922e2..2dea60f87b 100644 --- a/manual/topology.tex +++ b/manual/topology.tex @@ -99,24 +99,24 @@ which have a characteristic name or number, and mass (in a.m.u.). These listings are found in the {\tt atomtypes.atp} file (.atp = {\bf a}tom {\bf t}ype {\bf p}arameter file). Therefore, it is in this file that you can begin to change -and/or add an atom type. A sample from the deprecated -{\tt gmx.ff} force field is listed below. +and/or add an atom type. A sample from the {\tt gromos43a1.ff} +force field is listed below. {\small \begin{verbatim} O 15.99940 ; carbonyl oxygen (C=O) OM 15.99940 ; carboxyl oxygen (CO-) - OA 15.99940 ; hydroxyl oxygen (OH) + OA 15.99940 ; hydroxyl, sugar or ester oxygen OW 15.99940 ; water oxygen N 14.00670 ; peptide nitrogen (N or NH) NT 14.00670 ; terminal nitrogen (NH2) NL 14.00670 ; terminal nitrogen (NH3) - NR5 14.00670 ; aromatic N (5-ring,2 bonds) - NR5* 14.00670 ; aromatic N (5-ring,3 bonds) - NP 14.00670 ; porphyrin nitrogen - C 12.01100 ; bare carbon (peptide,C=O,C-N) - CH1 13.01900 ; aliphatic CH-group - CH2 14.02700 ; aliphatic CH2-group + NR 14.00670 ; aromatic nitrogen + NZ 14.00670 ; Arg NH (NH2) + NE 14.00670 ; Arg NE (NH) + C 12.01100 ; bare carbon + CH1 13.01900 ; aliphatic or sugar CH-group + CH2 14.02700 ; aliphatic or sugar CH2-group CH3 15.03500 ; aliphatic CH3-group \end{verbatim}} @@ -753,11 +753,10 @@ files. These strings are copied to the topology file and can be replaced by force field parameters by the C-preprocessor in {\tt grompp} using {\tt \#define} statements. -{\tt pdb2gmx} automatically generates all angles. This means that for the -{\tt gmx.ff} force field, -the {\tt [~angles~]} field is only useful for overriding {\tt .itp} -parameters. For the \gromosv{96} force field the interaction number -of all angles need to be specified. +{\tt pdb2gmx} automatically generates all angles. This means that for +most force fields the {\tt [~angles~]} field is only useful for overriding +{\tt .itp} parameters. For the \gromosv{96} force field the interaction +number of all angles needs to be specified. {\tt pdb2gmx} automatically generates one proper dihedral for every rotatable bond, preferably on heavy atoms. When the {\tt [~dihedrals~]} field is used, @@ -952,27 +951,32 @@ The \swapindex{termini}{database}s are stored in {\tt aminoacids.n.tdb} and {\tt aminoacids.c.tdb} for the N- and C-termini respectively. They contain information for the {\tt pdb2gmx} program on how to connect new atoms to existing ones, which atoms should be removed or changed, and which -bonded interactions should be added. The format of the is as follows -(from {\tt gmx.ff/aminoacids.c.tdb}): +bonded interactions should be added. Their format is as follows +(from {\tt gromos43a1.ff/aminoacids.c.tdb}): {\small \begin{verbatim} -[ COO- ] +[ None ] +[ COO- ] [ replace ] -C C C 12.011 0.27 - +C C C 12.011 0.27 +O O1 OM 15.9994 -0.635 +OXT O2 OM 15.9994 -0.635 [ add ] -2 8 O C CA N - OM 15.9994 -0.635 - -[ delete ] -O - +2 8 O C CA N + OM 15.9994 -0.635 +[ bonds ] +C O1 gb_5 +C O2 gb_5 +[ angles ] +O1 C O2 ga_37 +CA C O1 ga_21 +CA C O2 ga_21 +[ dihedrals ] +N CA C O2 gd_20 [ impropers ] -C O1 O2 CA - -[ None ] +C CA O2 O1 gi_1 \end{verbatim}} The file is organized in blocks, each with a header specifying the @@ -1930,17 +1934,17 @@ A force field is included at the beginning of a topology file with an {\tt \#include} statement followed by {\tt .ff/forcefield.itp}. This statement includes the force field file, which, in turn, may include other force field files. All the force fields -are organized in the same way. As an example, we show the {\tt gmx.ff/forcefield.itp} +are organized in the same way. As an example, we show the {\tt gromos43a1.ff/forcefield.itp} file: {\small \begin{verbatim} -#define _FF_GROMACS -#define _FF_GROMACS1 +#define _FF_GROMOS96 +#define _FF_GROMOS43A1 [ defaults ] -; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ - 1 1 no 1.0 1.0 +; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ + 1 1 no 1.0 1.0 #include "ffnonbonded.itp" #include "ffbonded.itp" @@ -1992,22 +1996,6 @@ added in the {\tt [~atomtypes~]} section of the force field files, because all non-bonded parameters above the last {\tt [~atomtypes~]} section would be overwritten using the standard combination rules. -\section{{\tt gmx.ff} documentation} -For backward compatibility we retain here some reference to parameters -present in the {\tt gmx.ff} force field. The last 10 atom types were -not part of the original \gromosv{87} force field~\cite{biomos}, so -if you use them you should refer to one or more of the following -papers: -\begin{itemize} -\item F was taken from ref.~\cite{Buuren93a}, -\item CP2 and CP3 from ref.~\cite{Buuren93b} and references cited therein, -\item CR5, CR6 and HCR from ref.~\cite{Spoel96c} -\item OWT3 from ref.~\cite{Jorgensen83} -\item SD, OD and CD from ref.~\cite{Liu95} -\end{itemize} -{\bf Note that we recommend against using these parameters in new projects -since they are not well-tested.} - % LocalWords: parameterized fffiles ptype polarizable gromacs atp ype arameter % LocalWords: lll carboxyl OA hydroxyl NL porphyrin OPLS CP HCR OWT fd funct % LocalWords: grompp statprop atomtype rtp esidue opology pdb gmx kJ mol gro diff --git a/share/top/ffgmx.itp b/share/top/ffgmx.itp deleted file mode 100644 index 76d0b7053a..0000000000 --- a/share/top/ffgmx.itp +++ /dev/null @@ -1,3 +0,0 @@ -; This file is for backward compatibility only. -; Please directly include the file below in your .top file. -#include "gmx.ff/forcefield.itp" diff --git a/share/top/ffgmx2.itp b/share/top/ffgmx2.itp deleted file mode 100644 index 793b3c92ae..0000000000 --- a/share/top/ffgmx2.itp +++ /dev/null @@ -1,3 +0,0 @@ -; This file is for backward compatibility only. -; Please directly include the file below in your .top file. -#include "gmx2.ff/forcefield.itp" diff --git a/share/top/gmx.ff/1mlg.itp b/share/top/gmx.ff/1mlg.itp deleted file mode 100644 index 0fef074488..0000000000 --- a/share/top/gmx.ff/1mlg.itp +++ /dev/null @@ -1,135 +0,0 @@ -; topology for 1-lauroyl-glycerol. Peter Tieleman, April 2 1995 - -[ moleculetype ] -;name nrexcl -M1G 3 - -[ atoms ] -; nr type resnr residu atom cgnr charge ; total charge - 1 CH2 1 M1G C1 1 0.1500 ; 0.15 - 2 OA 1 M1G OA2 1 -0.5480 ; -0.4 - 3 HO 1 M1G HO3 1 0.3980 ; 0 - 4 CH1 1 M1G C4 2 0.1500 ; 0.15 - 5 OA 1 M1G O1 2 -0.5480 ; -0.4 - 6 HO 1 M1G H1 2 0.3980 ; 0 - 7 CH2 1 M1G C19 3 0.1000 ; 0.1 - 8 OS 1 M1G OS2 3 -0.1800 ; -0.08 - 9 C 1 M1G C21 3 0.2700 ; 0.19 - 10 O 1 M1G O22 3 -0.1900 ; 0 - 11 CP2 1 M1G C23 4 0 - 12 CP2 1 M1G C24 5 0 - 13 CP2 1 M1G C25 6 0 - 14 CP2 1 M1G C26 7 0 - 15 CP2 1 M1G C27 8 0 - 16 CP2 1 M1G C28 9 0 - 17 CP2 1 M1G C29 10 0 - 18 CP2 1 M1G C30 11 0 - 19 CP2 1 M1G C31 12 0 - 20 CP2 1 M1G C32 13 0 - 21 CP3 1 M1G C33 14 0 - -[ bonds ] -; ai aj funct - 3 2 1 - 1 2 1 - 1 4 1 - 4 5 1 - 5 6 1 - 4 7 1 - 7 8 1 - 8 9 1 - 9 10 1 - 9 11 1 - 11 12 1 - 12 13 1 - 13 14 1 - 14 15 1 - 15 16 1 - 16 17 1 - 17 18 1 - 18 19 1 - 19 20 1 - 20 21 1 - -[ pairs ] -; ai aj funct - 1 6 1 - 1 8 1 - 2 5 1 - 2 7 1 - 3 4 1 - 4 9 1 - 7 10 1 - 7 11 1 - 8 12 1 - 9 13 1 - 10 12 1 - -[ angles ] -; ai aj ak funct - 3 2 1 1 - 4 1 2 1 - 1 4 5 1 - 4 5 6 1 - 5 4 7 1 - 4 7 8 1 - 7 8 9 1 - 8 9 10 1 - 8 9 11 1 - 10 9 11 1 - 9 11 12 1 - 11 12 13 1 - 12 13 14 1 - 13 14 15 1 - 14 15 16 1 - 15 16 17 1 - 16 17 18 1 - 17 18 19 1 - 18 19 20 1 - 19 20 21 1 - -[ dihedrals ] -; ai aj ak al funct - 4 1 2 3 1 - 2 1 4 5 1 - 2 1 4 7 1 - 8 7 4 1 1 - 8 7 4 5 1 - 1 4 5 6 1 - 7 4 5 6 1 - 9 8 7 4 1 - 10 9 8 7 1 - 11 9 8 7 1 - 12 11 9 8 1 - 12 11 9 10 1 - 9 11 12 13 1 - 11 12 13 14 3 - 12 13 14 15 3 - 13 14 15 16 3 - 14 15 16 17 3 - 15 16 17 18 3 - 16 17 18 19 3 - 17 18 19 20 3 - 18 19 20 21 3 - -[ dihedrals ] -; ai aj ak al funct - 4 1 7 5 2 - 9 8 11 10 2 - - - - - - - - - - - - - - - - - diff --git a/share/top/gmx.ff/2mlg.itp b/share/top/gmx.ff/2mlg.itp deleted file mode 100644 index 958bba3668..0000000000 --- a/share/top/gmx.ff/2mlg.itp +++ /dev/null @@ -1,139 +0,0 @@ -; topology for 2-lauroyl-glycerol. Peter Tieleman, April 2 1995 - -[ moleculetype ] -;name nrexcl -M2G 3 - -[ atoms ] -; nr type resnr residu atom cgnr charge ; total charge - 1 CH2 1 M2G C1 1 0.1500 ; 0.15 - 2 OA 1 M2G OA2 1 -0.5480 ; -0.4 - 3 HO 1 M2G HO3 1 0.3980 ; 0 - 4 CH1 1 M2G C4 2 0.1000 ; 0.10 - 5 OS 1 M2G OS5 2 -0.1800 ; -0.09 - 6 C 1 M2G C6 2 0.2700 ; 0.19 - 7 O 1 M2G O7 2 -0.1900 ; 0 - 8 CP2 1 M2G C8 3 0 - 9 CP2 1 M2G C9 4 0 - 10 CP2 1 M2G C10 5 0 - 11 CP2 1 M2G C11 6 0 - 12 CP2 1 M2G C12 7 0 - 13 CP2 1 M2G C13 8 0 - 14 CP2 1 M2G C14 9 0 - 15 CP2 1 M2G C15 10 0 - 16 CP2 1 M2G C16 11 0 - 17 CP2 1 M2G C17 12 0 - 18 CP3 1 M2G C18 13 0 - 19 CH2 1 M2G C19 14 0.1500 - 20 OA 1 M2G O1 14 -0.5480 - 21 HO 1 M2G H1 14 0.3980 - -[ bonds ] -; ai aj funct - 3 2 1 - 2 1 1 - 1 4 1 - 4 5 1 - 5 6 1 - 6 7 1 - 6 8 1 - 8 9 1 - 9 10 1 - 10 11 1 - 11 12 1 - 12 13 1 - 13 14 1 - 14 15 1 - 15 16 1 - 16 17 1 - 17 18 1 - 4 19 1 - 19 20 1 - 20 21 1 - -[ pairs ] -; ai aj funct - 1 6 1 - 1 20 1 - 2 5 1 - 2 19 1 - 3 4 1 - 4 7 1 - 4 8 1 - 4 21 1 - 5 9 1 - 5 20 1 - 6 10 1 - 6 19 1 - 7 9 1 - -[ angles ] -; ai aj ak funct - 3 2 1 1 - 2 1 4 1 - 1 4 5 1 - 1 4 19 1 - 4 5 6 1 - 4 19 20 1 - 5 6 7 1 - 5 6 8 1 - 7 6 8 1 - 6 8 9 1 - 8 9 10 1 - 9 10 11 1 - 10 11 12 1 - 11 12 13 1 - 12 13 14 1 - 13 14 15 1 - 14 15 16 1 - 15 16 17 1 - 16 17 18 1 - 19 4 5 1 - 19 20 21 1 - -[ dihedrals ] -; ai aj ak al funct - 4 1 2 3 1 - 2 1 4 5 1 - 2 1 4 19 1 - 20 19 4 1 1 - 20 19 4 5 1 - 1 4 5 6 1 - 19 4 5 6 1 - 7 6 5 4 1 - 8 6 5 4 1 - 9 8 6 5 1 - 9 8 6 7 1 - 6 8 9 10 1 - 8 9 10 11 3 - 9 10 11 12 3 - 10 11 12 13 3 - 11 12 13 14 3 - 12 13 14 15 3 - 13 14 15 16 3 - 14 15 16 17 3 - 15 16 17 18 3 - 21 20 19 4 1 - -[ dihedrals ] -; ai aj ak al funct - 4 1 5 19 2 - 6 5 8 7 2 - - - - - - - - - - - - - - - - - - diff --git a/share/top/gmx.ff/aminoacids.c.tdb b/share/top/gmx.ff/aminoacids.c.tdb deleted file mode 100644 index 259d3823f4..0000000000 --- a/share/top/gmx.ff/aminoacids.c.tdb +++ /dev/null @@ -1,24 +0,0 @@ -[ None ] - -[ COO- ] -[ replace ] -C C C 12.011 0.27 -O O1 OM 15.9994 -0.635 -OXT O2 OM 15.9994 -0.635 -[ add ] -2 8 O C CA N - OM 15.9994 -0.635 -[ impropers ] -C O1 O2 CA - -[ COOH ] -[ replace ] -C C C 12.011 0.53 -O O OA 15.9994 -0.548 -OXT OT O 15.9994 -0.38 -[ add ] -1 2 OT C CA N - O 15.9994 -0.38 -1 2 HO O C CA - HO 1.008 0.398 - diff --git a/share/top/gmx.ff/aminoacids.hdb b/share/top/gmx.ff/aminoacids.hdb deleted file mode 100644 index 6d36967f40..0000000000 --- a/share/top/gmx.ff/aminoacids.hdb +++ /dev/null @@ -1,146 +0,0 @@ -ABU 1 -1 1 H N -C CA -ACEH 1 -3 4 HA CA C O -AIB 1 -1 1 H N -C CA -ALA 1 -1 1 H N -C CA -ARG 4 -1 1 H N -C CA -1 1 HE NE CD CZ -2 3 HH1 NH1 CZ NE -2 3 HH2 NH2 CZ NE -ARGN 4 -1 1 H N -C CA -1 1 HE NE CD CZ -1 2 HH1 NH1 CZ NE -2 3 HH2 NH2 CZ NE -ASN 2 -1 1 H N -C CA -2 3 HD2 ND2 CG CB -ASP 1 -1 1 H N -C CA -ASP1 2 -1 1 H N -C CA -1 2 HD1 OD1 CG CB -ASPH 2 -1 1 H N -C CA -1 2 HD2 OD2 CG CB -BEN 7 -1 1 H2 C2 C1 C3 -1 1 H3 C3 C2 C4 -1 1 H4 C4 C3 C5 -1 1 H5 C5 C4 C6 -1 1 H6 C6 C5 C1 -2 3 H1 N1 C7 C1 -2 3 H2 N2 C7 C1 -CYS2 1 -1 1 H N -C CA -CYSH 2 -1 1 H N -C CA -1 2 HG SG CB CA -FAD 7 -2 3 HN6 AN6 AC6 AC5 -1 2 HO2* AO2* AC2* AC1* -1 2 HO3* AO3* AC3* AC2* -1 2 H4* O4* C4* C5* -1 2 H3* O3* C3* C4* -1 2 H2* O2* C2* C3* -1 2 H3 N3 C4 C4A -GLN 2 -1 1 H N -C CA -2 3 HE2 NE2 CD CG -GLU 1 -1 1 H N -C CA -GLUH 2 -1 1 H N -C CA -1 2 HE2 OE2 CD CG -GLY 1 -1 1 H N -C CA -HIS1 2 -1 1 H N -C CA -1 1 HD1 ND1 CG CE1 -HISA 2 -1 1 H N -C CA -1 1 HD1 ND1 CG CE1 -HISB 2 -1 1 H N -C CA -1 1 HE2 NE2 CE1 CD2 -HISH 3 -1 1 H N -C CA -1 1 HD1 ND1 CG CE1 -1 1 HE2 NE2 CE1 CD2 -HO4 1 -3 10 HW OW -HOH 1 -2 7 HW OW -HYP 1 -1 2 HD1 OD1 CG CB -ILE 1 -1 1 H N -C CA -LEU 1 -1 1 H N -C CA -LYS 2 -1 1 H N -C CA -2 4 HZ NZ CE CD -LYSH 2 -1 1 H N -C CA -3 4 HZ NZ CE CD -MET 1 -1 1 H N -C CA -NAC 1 -1 1 H N -C CA -NACH 2 -1 1 H N -C CA -3 4 HA CA N NH -NH2 1 -2 3 H N -C -CA -PHE 6 -1 1 H N -C CA -1 1 HD1 CD1 CG CE1 -1 1 HD2 CD2 CG CE2 -1 1 HE1 CE1 CD1 CZ -1 1 HE2 CE2 CD2 CZ -1 1 HZ CZ CE1 CE2 -PHEU 1 -1 1 H N -C CA -PHL 7 -1 1 H N -C CA -1 1 HD1 CD1 CG CE1 -1 1 HD2 CD2 CG CE2 -1 1 HE1 CE1 CD1 CZ -1 1 HE2 CE2 CD2 CZ -1 1 HZ CZ CE1 CE2 -1 2 HY OY CX CA -SER 2 -1 1 H N -C CA -1 2 HG OG CB CA -TFE 1 -1 2 H O CH2 C -THR 2 -1 1 H N -C CA -1 2 HG1 OG1 CB CA -TRP 7 -1 1 H N -C CA -1 1 HD1 CD1 CG NE1 -1 1 HE1 NE1 CD1 CE2 -1 1 HE3 CE3 CD2 CZ3 -1 1 HZ3 CZ3 CE3 CH2 -1 1 HH2 CH2 CZ3 CZ2 -1 1 HZ2 CZ2 CE2 CH2 -TRPU 2 -1 1 H N -C CA -1 1 HE1 NE1 CD1 CE2 -TYR 6 -1 1 H N -C CA -1 1 HD1 CD1 CG CE1 -1 1 HD2 CD2 CG CE2 -1 1 HE1 CE1 CD1 CZ -1 1 HE2 CE2 CD2 CZ -1 2 HH OH CZ CE1 -TYRU 2 -1 1 H N -C CA -1 2 HH OH CZ CE1 -VAL 1 -1 1 H N -C CA diff --git a/share/top/gmx.ff/aminoacids.n.tdb b/share/top/gmx.ff/aminoacids.n.tdb deleted file mode 100644 index 7ce46cd41f..0000000000 --- a/share/top/gmx.ff/aminoacids.n.tdb +++ /dev/null @@ -1,45 +0,0 @@ -[ None ] - -[ NH3+ ] -[ replace ] -N NL 14.0067 0.129 -CA CH1 13.019 0.127 0 -[ add ] -3 4 H N CA C - H 1.008 0.248 -[ delete ] -H - -[ NH2 ] -[ replace ] -N NL 14.0067 -0.83 -[ add ] -2 4 H N CA C - H 1.008 0.415 -[ delete ] -H - -[ PRO-NH2+ ] -[ replace ] -N NT 14.0067 0.2 -[ add ] -2 4 H N CA C - H 1.008 0.4 - -[ PRO-NH ] -[ replace ] -N N 14.0067 -0.28 -[ add ] -1 4 H N CA C - H 1.008 0.28 - -[ GLY-NH3+ ] -[ replace ] -N NL 14.0067 0.129 -CA CH2 14.027 0.127 0 -[ add ] -3 4 H N CA C - H 1.008 0.248 -[ delete ] -H - diff --git a/share/top/gmx.ff/aminoacids.rtp b/share/top/gmx.ff/aminoacids.rtp deleted file mode 100644 index 0a89b9bdf3..0000000000 --- a/share/top/gmx.ff/aminoacids.rtp +++ /dev/null @@ -1,5143 +0,0 @@ -; -; -; This source code is part of -; -; G R O M A C S -; -; GROningen MAchine for Chemical Simulations -; -; VERSION 3.0b -; -; Copyright (c) 1991-2001 -; BIOSON Research Institute, Dept. of Biophysical Chemistry -; University of Groningen, The Netherlands -; -; Please use these references in all publications using GROMACS: -; GROMACS: A message-passing parallel molecular dynamics implementation -; H.J.C. Berendsen, D. van der Spoel and R. van Drunen -; Comp. Phys. Comm. 91, 43-56 (1995) -; -; GROMACS 3.0: A package for molecular simulation and trajectory analysis -; Erik Lindahl, Berk Hess and David van der Spoel -; J. Mol. Mod. 7 pp. 306-317 (2001) -; -; Also check out our WWW page: -; http://www.gromacs.org -; or e-mail to: -; gromacs@gromacs.org -; -; And Hey: -; GROningen MAchine for Chemical Simulation -; -[ bondedtypes ] -; Column 1 : default bondtype -; Column 2 : default angletype -; Column 3 : default proper dihedraltype -; Column 4 : default improper dihedraltype -; Column 5 : This controls the generation of dihedrals from the bonding. -; All possible dihedrals are generated automatically. A value of -; 1 here means that all these are retained. A value of -; 0 here requires generated dihedrals be removed if -; * there are any dihedrals on the same central atoms -; specified in the residue topology, or -; * there are other identical generated dihedrals -; sharing the same central atoms, or -; * there are other generated dihedrals sharing the -; same central bond that have fewer hydrogen atoms -; Column 6 : number of neighbors to exclude from non-bonded interactions -; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms -; 0 = do not generate such -; Column 8 : 1 = remove proper dihedrals if found centered on the same -; bond as an improper dihedral -; 0 = do not generate such -; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih - 1 1 1 2 0 3 0 1 - -[ ABU ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH3 0.000 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ ACE ] - [ atoms ] - CA CH3 0.000 0 - C C 0.380 1 - O O -0.380 1 - [ bonds ] - C CA - C O - -[ ADE ] - [ atoms ] - P P 0.990 0 - O1P OM -0.635 0 - O2P OM -0.635 0 - O5* OS -0.360 0 - C5* CS2 0.000 1 - C4* CS1 0.160 2 - O4* OS -0.360 2 - C1* CS1 0.200 2 - N9 NR5* -0.200 3 - C4 CB 0.200 3 - N3 NR6 -0.360 4 - C2 CR61 0.360 4 - N1 NR6 -0.360 5 - C6 CB 0.360 5 - N6 NT -0.830 6 - H61 H 0.415 6 - H62 H 0.415 6 - C5 CB 0.000 7 - N7 NR5 -0.360 8 - C8 CR51 0.360 8 - C2* CS1 0.150 9 - O2* OA -0.548 9 - H2* HO 0.398 9 - C3* CS1 0.000 10 - O3* OS -0.360 11 - [ bonds ] - P O1P - P O2P - P O5* - O5* C5* - C5* C4* - C4* O4* - C4* C3* - O4* C1* - C1* N9 - C1* C2* - N9 C4 - N9 C8 - C4 N3 - C4 C5 - N3 C2 - C2 N1 - N1 C6 - C6 N6 - C6 C5 - N6 H61 - N6 H62 - C5 N7 - N7 C8 - C2* O2* - C2* C3* - O2* H2* - C3* O3* - -O3* P - [ impropers ] - C4* O4* C5* C3* - C3* C2* O3* C4* - C1* N9 O4* C2* - N9 C8 C4 C1* - C4 N9 C8 N7 - C8 N9 C4 C5 - N9 C8 N7 C5 - N9 C4 C5 N7 - C8 N7 C5 C4 - C4 N9 N3 C5 - C5 C6 N7 C4 - N3 C4 C5 C6 - C4 C5 C6 N1 - C5 C4 N3 C2 - C5 C6 N1 C2 - C4 N3 C2 N1 - N3 C2 N1 C6 - C6 C5 N1 N6 - N6 H61 H62 C6 - C2* O2* C3* C1* - -[ AIB ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB1 CH3 0.000 2 - CB2 CH3 0.000 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB1 - CA CB2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB1 - -[ ALA ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH3 0.000 2 - C C 0.380 3 - O O -0.380 3 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ ARG ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH2 0.000 3 - CD CH2 0.090 4 - NE NE -0.110 4 - HE H 0.240 4 - CZ C 0.340 4 - NH1 NZ -0.260 4 - HH11 H 0.240 4 - HH12 H 0.240 4 - NH2 NZ -0.260 4 - HH21 H 0.240 4 - HH22 H 0.240 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD - CD NE - NE HE - NE CZ - CZ NH1 - CZ NH2 - NH1 HH11 - NH1 HH12 - NH2 HH21 - NH2 HH22 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - NE CD CZ HE - CZ NH1 NH2 NE - NH1 HH11 HH12 CZ - NH2 HH21 HH22 CZ - -[ ARGN ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH2 0.000 3 - CD CH2 0.000 4 - NE NE -0.280 5 - HE H 0.280 5 - CZ C 0.150 6 - NH1 NE -0.548 6 - HH1 H 0.398 6 - NH2 NZ -0.830 7 - HH21 H 0.415 7 - HH22 H 0.415 7 - C C 0.380 8 - O O -0.380 8 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD - CD NE - NE HE - NE CZ - CZ NH1 - CZ NH2 - NH1 HH1 - NH2 HH21 - NH2 HH22 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - NE CD CZ HE - CZ NH1 NH2 NE - NH2 HH21 HH22 CZ - -[ ASN ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG C 0.380 3 - OD1 O -0.380 3 - ND2 NT -0.830 4 - HD21 H 0.415 4 - HD22 H 0.415 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG OD1 - CG ND2 - ND2 HD21 - ND2 HD22 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG OD1 ND2 CB - ND2 HD21 HD22 CG - -[ ASP ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG C 0.270 3 - OD1 OM -0.635 3 - OD2 OM -0.635 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG OD1 - CG OD2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG OD1 OD2 CB - -[ ASPH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG C 0.530 3 - OD1 O -0.380 3 - OD2 OA -0.548 3 - HD2 HO 0.398 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG OD1 - CG OD2 - OD2 HD2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG OD1 OD2 CB - -[ ATP ] - [ atoms ] - AN9 NR5* -0.200 0 - AC4 CB 0.200 0 - AN3 NR6 -0.360 1 - AC2 CR61 0.360 1 - AN1 NR6 -0.360 2 - AC6 CB 0.360 2 - AN6 NT -0.830 3 - AH61 H 0.415 3 - AH62 H 0.415 3 - AC5 CB 0.000 4 - AN7 NR5 -0.360 5 - AC8 CR51 0.360 5 - AC1* CS1 0.200 6 - AO4* OS -0.360 6 - AC4* CS1 0.160 6 - AC2* CS1 0.150 7 - AO2* OA -0.548 7 - AH2* HO 0.398 7 - AC3* CS1 0.150 8 - AO3* OA -0.548 8 - AH3* HO 0.398 8 - AC5* CS2 0.000 9 - AO5* OS -0.360 10 - APA P 0.705 10 - AO1PA OM -0.635 10 - AO2PA OM -0.635 10 - AO3PA OS -0.360 11 - APB P 0.705 11 - AO1PB OM -0.635 11 - AO2PB OM -0.635 11 - AO3PB OS -0.360 12 - APG P 0.630 12 - AO1PG OM -0.635 12 - AO2PG OM -0.635 12 - AO3PG OA -0.548 12 - AH3PG HO 0.398 12 - [ bonds ] - AN9 AC4 - AN9 AC8 - AN9 AC1* - AC4 AN3 - AC4 AC5 - AN3 AC2 - AC2 AN1 - AN1 AC6 - AC6 AN6 - AC6 AC5 - AN6 AH61 - AN6 AH62 - AC5 AN7 - AN7 AC8 - AC1* AO4* - AC1* AC2* - AO4* AC4* - AC4* AC3* - AC4* AC5* - AC2* AO2* - AC2* AC3* - AO2* AH2* - AC3* AO3* - AO3* AH3* - AC5* AO5* - AO5* APA - APA AO1PA - APA AO2PA - APA AO3PA - AO3PA APB - APB AO1PB - APB AO2PB - APB AO3PB - AO3PB APG - APG AO1PG - APG AO2PG - APG AO3PG - AO3PG AH3PG - [ impropers ] - AN9 AC8 AC4 AC1* - AC4 AN9 AC8 AN7 - AC8 AN9 AC4 AC5 - AN9 AC8 AN7 AC5 - AN9 AC4 AC5 AN7 - AC8 AN7 AC5 AC4 - AC4 AN9 AN3 AC5 - AC5 AC6 AN7 AC4 - AN3 AC4 AC5 AC6 - AC4 AC5 AC6 AN1 - AC5 AC4 AN3 AC2 - AC5 AC6 AN1 AC2 - AC4 AN3 AC2 AN1 - AN3 AC2 AN1 AC6 - AC6 AC5 AN1 AN6 - AN6 AH61 AH62 AC6 - AC1* AN9 AO4* AC2* - AC4* AO4* AC5* AC3* - AC2* AO2* AC3* AC1* - AC3* AC2* AO3* AC4* - -[ BEN ] - [ atoms ] - C1 CB 0.000 0 - C2 CR6 -0.140 1 - H2 HCR 0.140 1 - C3 CR6 -0.140 2 - H3 HCR 0.140 2 - C4 CR6 -0.140 3 - H4 HCR 0.140 4 - C5 CR6 -0.140 5 - H5 HCR 0.140 6 - C6 CR6 -0.140 7 - H6 HCR 0.140 7 - C7 C 0.560 8 - N1 NZ -0.260 8 - H11 H 0.240 8 - H12 H 0.240 8 - N2 NZ -0.260 8 - H21 H 0.240 8 - H22 H 0.240 8 - [ bonds ] - C1 C2 - C2 C3 - C3 C4 - C4 C5 - C5 C6 - C6 C1 - C1 C7 - C7 N1 - C7 N2 - C2 H2 - C3 H3 - C4 H4 - C5 H5 - C6 H6 - N1 H11 - N1 H12 - N2 H21 - N2 H22 - [ impropers ] - C1 C2 C3 C4 - C2 C3 C4 C5 - C3 C4 C5 C6 - C4 C5 C6 C1 - C5 C6 C1 C2 - C6 C1 C2 C3 - C2 C1 C3 H2 - C3 C2 C4 H3 - C4 C3 C5 H4 - C5 C4 C6 H5 - C6 C5 C1 H6 - C1 C6 C2 C7 - C7 N1 N2 C1 - C6 C1 C7 N2 - C2 C1 C7 N1 - N1 H11 H12 C7 - N2 H21 H22 C7 - -[ C10 ] - [ atoms ] - C1 CP3 0.000 0 - C2 CP2 0.000 1 - C3 CP2 0.000 2 - C4 CP2 0.000 3 - C5 CP2 0.000 4 - C6 CP2 0.000 5 - C7 CP2 0.000 6 - C8 CP2 0.000 7 - C9 CP2 0.000 8 - C10 CP3 0.000 9 - [ bonds ] - C1 C2 - C2 C3 - C3 C4 - C4 C5 - C5 C6 - C6 C7 - C7 C8 - C8 C9 - C9 C10 - -[ CA ] - [ atoms ] - CA CA 2.000 0 - -[ CL ] - [ atoms ] - CL CL -1.000 0 - -[ CYS2 ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - SG S 0.000 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB SG - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ CYSH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - SG S -0.064 3 - HG HS 0.064 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB SG - SG HG - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ CYT ] - [ atoms ] - P P 0.990 0 - O1P OM -0.635 0 - O2P OM -0.635 0 - O5* OS -0.360 0 - C5* CS2 0.000 1 - C4* CS1 0.160 2 - O4* OS -0.360 2 - C1* CS1 0.200 2 - N1 NR6* -0.200 3 - C6 CR61 0.200 3 - C2 CB 0.380 4 - O2 O -0.380 4 - N3 NR6 -0.360 5 - C4 CB 0.360 5 - N4 NT -0.830 6 - H41 H 0.415 6 - H42 H 0.415 6 - C5 CR61 0.000 7 - C2* CS1 0.150 8 - O2* OA -0.548 8 - H2* HO 0.398 8 - C3* CS1 0.000 9 - O3* OS -0.360 10 - [ bonds ] - P O1P - P O2P - P O5* - O5* C5* - C5* C4* - C4* O4* - C4* C3* - O4* C1* - C1* N1 - C1* C2* - N1 C6 - N1 C2 - C6 C5 - C2 O2 - C2 N3 - N3 C4 - C4 N4 - C4 C5 - N4 H41 - N4 H42 - C2* O2* - C2* C3* - O2* H2* - C3* O3* - -O3* P - [ impropers ] - C4* O4* C5* C3* - C3* C2* O3* C4* - C1* N1 O4* C2* - N1 C6 C2 C1* - C2 N1 C6 C5 - C6 N1 C2 N3 - N1 C6 C5 C4 - N1 C2 N3 C4 - C6 C5 C4 N3 - C2 N3 C4 C5 - C2 N3 N1 O2 - C4 C5 N3 N4 - N4 H41 H42 C4 - C2* O2* C3* C1* - -[ CYT* ] - [ atoms ] - C4* CS1 0.160 0 - O4* OS -0.360 0 - C1* CS1 0.200 0 - N1 NR6* -0.200 1 - C6 CR61 0.200 1 - C2 CB 0.380 2 - O2 O -0.380 2 - N3 NR6 -0.360 3 - C4 CB 0.360 3 - N4 NT -0.830 4 - H41 H 0.415 4 - H42 H 0.415 4 - C5 CR61 0.000 5 - C2* CS1 0.150 6 - O2* OA -0.548 6 - H2* HO 0.398 6 - C3* CS1 0.000 7 - O3* OS -0.360 8 - SI1 SI 0.540 8 - OSI OS -0.360 8 - SI2 SI 0.540 8 - O5* OS -0.360 8 - C5* CS2 0.000 9 - C11 CH1 0.000 10 - C111 CH3 0.000 11 - C112 CH3 0.000 12 - C12 CH1 0.000 13 - C121 CH3 0.000 14 - C122 CH3 0.000 15 - C21 CH1 0.000 16 - C211 CH3 0.000 17 - C212 CH3 0.000 18 - C22 CH1 0.000 19 - C221 CH3 0.000 20 - C222 CH3 0.000 21 - [ bonds ] - C4* O4* - C4* C3* - C4* C5* - O4* C1* - C1* N1 - C1* C2* - N1 C6 - N1 C2 - C6 C5 - C2 O2 - C2 N3 - N3 C4 - C4 N4 - C4 C5 - N4 H41 - N4 H42 - C2* O2* - C2* C3* - O2* H2* - C3* O3* - O3* SI1 - SI1 OSI - SI1 C11 - SI1 C12 - OSI SI2 - SI2 O5* - SI2 C21 - SI2 C22 - O5* C5* - C11 C111 - C11 C112 - C12 C121 - C12 C122 - C21 C211 - C21 C212 - C22 C221 - C22 C222 - [ impropers ] - C4* O4* C5* C3* - C3* C2* O3* C4* - C2* O2* C3* C1* - C1* N1 O4* C2* - N1 C6 C2 C1* - C2 N1 C6 C5 - C6 N1 C2 N3 - N1 C6 C5 C4 - N1 C2 N3 C4 - C6 C5 C4 N3 - C2 N3 C4 C5 - C2 N3 N1 O2 - C4 C5 N3 N4 - N4 H41 H42 C4 - C11 C112 C111 SI1 - C12 C122 C121 SI1 - C21 C212 C211 SI2 - C22 C222 C221 SI2 - -[ DADE ] - [ atoms ] - P P 0.990 0 - O1P OM -0.635 0 - O2P OM -0.635 0 - O5* OS -0.360 0 - C5* CS2 0.000 1 - C4* CS1 0.160 2 - O4* OS -0.360 2 - C1* CS1 0.200 2 - N9 NR5* -0.200 3 - C4 CB 0.200 3 - N3 NR6 -0.360 4 - C2 CR61 0.360 4 - N1 NR6 -0.360 5 - C6 CB 0.360 5 - N6 NT -0.830 6 - H61 H 0.415 6 - H62 H 0.415 6 - C5 CB 0.000 7 - N7 NR5 -0.360 8 - C8 CR51 0.360 8 - C2* CS2 0.000 9 - C3* CS1 0.000 10 - O3* OS -0.360 11 - [ bonds ] - P O1P - P O2P - P O5* - O5* C5* - C5* C4* - C4* O4* - C4* C3* - O4* C1* - C1* N9 - C1* C2* - N9 C4 - N9 C8 - C4 N3 - C4 C5 - N3 C2 - C2 N1 - N1 C6 - C6 N6 - C6 C5 - N6 H61 - N6 H62 - C5 N7 - N7 C8 - C2* C3* - C3* O3* - -O3* P - [ impropers ] - C4* O4* C5* C3* - C3* C2* O3* C4* - C1* N9 O4* C2* - N9 C8 C4 C1* - C4 N9 C8 N7 - C8 N9 C4 C5 - N9 C8 N7 C5 - N9 C4 C5 N7 - C8 N7 C5 C4 - C4 N9 N3 C5 - C5 C6 N7 C4 - N3 C4 C5 C6 - C4 C5 C6 N1 - C5 C4 N3 C2 - C5 C6 N1 C2 - C4 N3 C2 N1 - N3 C2 N1 C6 - C6 C5 N1 N6 - N6 H61 H62 C6 - -[ DCYT ] - [ atoms ] - P P 0.990 0 - O1P OM -0.635 0 - O2P OM -0.635 0 - O5* OS -0.360 0 - C5* CS2 0.000 1 - C4* CS1 0.160 2 - O4* OS -0.360 2 - C1* CS1 0.200 2 - N1 NR6* -0.200 3 - C6 CR61 0.200 3 - C2 CB 0.380 4 - O2 O -0.380 4 - N3 NR6 -0.360 5 - C4 CB 0.360 5 - N4 NT -0.830 6 - H41 H 0.415 6 - H42 H 0.415 6 - C5 CR61 0.000 7 - C2* CS2 0.000 8 - C3* CS1 0.000 9 - O3* OS -0.360 10 - [ bonds ] - P O1P - P O2P - P O5* - O5* C5* - C5* C4* - C4* O4* - C4* C3* - O4* C1* - C1* N1 - C1* C2* - N1 C6 - N1 C2 - C6 C5 - C2 O2 - C2 N3 - N3 C4 - C4 N4 - C4 C5 - N4 H41 - N4 H42 - C2* C3* - C3* O3* - -O3* P - [ impropers ] - C4* O4* C5* C3* - C3* C2* O3* C4* - C1* N1 O4* C2* - N1 C6 C2 C1* - C2 N1 C6 C5 - C6 N1 C2 N3 - N1 C6 C5 C4 - N1 C2 N3 C4 - C6 C5 C4 N3 - C2 N3 C4 C5 - C2 N3 N1 O2 - C4 C5 N3 N4 - N4 H41 H42 C4 - -[ DDPC ] - [ atoms ] - C1 CH3 0.124 0 - C2 CH3 0.124 0 - C3 CH3 0.124 0 - N4 NL 0.004 0 - C5 CH2 0.124 0 - C6 CH2 0.000 1 - O7 OS -0.180 2 - P8 P 0.500 2 - O9 OM -0.320 2 - O10 OM -0.320 2 - O11 OS -0.180 2 - C12 CH2 0.000 3 - C13 CH1 0.100 4 - O14 OS -0.180 4 - C15 C 0.270 4 - O16 O -0.190 4 - C17 CH2 0.000 5 - C18 CH2 0.000 6 - C19 CH2 0.000 7 - C20 CH2 0.000 8 - C21 CH2 0.000 9 - C22 CH2 0.000 10 - C23 CH2 0.000 11 - C24 CH2 0.000 12 - C25 CH3 0.000 13 - C26 CH2 0.100 14 - O27 OS -0.180 14 - C28 C 0.270 14 - O29 O -0.190 14 - C30 CH2 0.000 15 - C31 CH2 0.000 16 - C32 CH2 0.000 17 - C33 CH2 0.000 18 - C34 CH2 0.000 19 - C35 CH2 0.000 20 - C36 CH2 0.000 21 - C37 CH2 0.000 22 - C38 CH3 0.000 23 - [ bonds ] - C1 N4 - C2 N4 - C3 N4 - N4 C5 - C5 C6 - C6 O7 - O7 P8 - P8 O9 - P8 O10 - P8 O11 - O11 C12 - C12 C13 - C13 O14 - O14 C15 - C15 O16 - C15 C17 - C17 C18 - C18 C19 - C19 C20 - C20 C21 - C21 C22 - C22 C23 - C23 C24 - C24 C25 - C13 C26 - C26 O27 - O27 C28 - C28 O29 - C28 C30 - C30 C31 - C31 C32 - C32 C33 - C33 C34 - C34 C35 - C35 C36 - C36 C37 - C37 C38 - [ impropers ] - C13 O14 C26 C12 - C15 O14 C17 O16 - C28 O27 C30 O29 - -[ DGUA ] - [ atoms ] - P P 0.990 0 - O1P OM -0.635 0 - O2P OM -0.635 0 - O5* OS -0.360 0 - C5* CS2 0.000 1 - C4* CS1 0.160 2 - O4* OS -0.360 2 - C1* CS1 0.200 2 - N9 NR5* -0.200 3 - C4 CB 0.200 3 - N3 NR6 -0.360 4 - C2 CB 0.360 4 - N2 NT -0.830 5 - H21 H 0.415 5 - H22 H 0.415 5 - N1 NR6* -0.280 6 - H1 H 0.280 6 - C6 CB 0.380 7 - O6 O -0.380 7 - C5 CB 0.000 8 - N7 NR5 -0.360 9 - C8 CR51 0.360 9 - C2* CS2 0.000 10 - C3* CS1 0.000 11 - O3* OS -0.360 12 - [ bonds ] - P O1P - P O2P - P O5* - O5* C5* - C5* C4* - C4* O4* - C4* C3* - O4* C1* - C1* N9 - C1* C2* - N9 C4 - N9 C8 - C4 N3 - C4 C5 - N3 C2 - C2 N2 - C2 N1 - N2 H21 - N2 H22 - N1 H1 - N1 C6 - C6 O6 - C6 C5 - C5 N7 - N7 C8 - C2* C3* - C3* O3* - -O3* P - [ impropers ] - C4* O4* C5* C3* - C3* C2* O3* C4* - C1* N9 O4* C2* - N9 C8 C4 C1* - C4 N9 C8 N7 - C8 N9 C4 C5 - N9 C8 N7 C5 - N9 C4 C5 N7 - C8 N7 C5 C4 - C4 N9 N3 C5 - C5 C6 N7 C4 - N3 C4 C5 C6 - C4 C5 C6 N1 - C5 C4 N3 C2 - C5 C6 N1 C2 - C4 N3 C2 N1 - N3 C2 N1 C6 - C2 N1 N3 N2 - N2 H21 H22 C2 - N1 C6 C2 H1 - C6 C5 N1 O6 - -[ DHF ] - [ atoms ] - N1 NR6 -0.360 0 - C2 CB 0.360 0 - NA2 NT -0.830 1 - HA21 H 0.415 1 - HA22 H 0.415 1 - N3 NR6* -0.280 2 - HA3 H 0.280 2 - C4 CB 0.380 3 - OA4 O -0.380 3 - C4A CB 0.000 4 - N5 NR6 -0.360 5 - C6 CB 0.360 5 - C7 CS2 0.000 6 - N8 NR6* -0.280 7 - HA8 H 0.280 7 - C8A CB 0.000 8 - C9 CH2 0.000 9 - N10 NR6* -0.280 10 - H10 H 0.280 10 - C14 CB 0.000 11 - C13 CR61 0.000 12 - C15 CR61 0.000 13 - C12 CR61 0.000 14 - C16 CR61 0.000 15 - C11 CB 0.000 16 - C C 0.380 17 - O O -0.380 17 - N N -0.280 18 - H H 0.280 18 - CA CH1 0.000 19 - CB CH2 0.000 20 - CG CH2 0.000 21 - CD C 0.270 22 - OE1 OM -0.635 22 - OE2 OM -0.635 22 - CT C 0.270 23 - O1 OM -0.635 23 - O2 OM -0.635 23 - [ bonds ] - N1 C2 - N1 C8A - C2 NA2 - C2 N3 - NA2 HA21 - NA2 HA22 - N3 HA3 - N3 C4 - C4 OA4 - C4 C4A - C4A N5 - C4A C8A - N5 C6 - C6 C7 - C6 C9 - C7 N8 - N8 HA8 - N8 C8A - C9 N10 - N10 H10 - N10 C14 - C14 C13 - C14 C15 - C13 C12 - C15 C16 - C12 C11 - C16 C11 - C11 C - C O - C N - N H - N CA - CA CB - CA CT - CB CG - CG CD - CD OE1 - CD OE2 - CT O1 - CT O2 - [ impropers ] - C2 N1 N3 NA2 - NA2 HA21 HA22 C2 - N3 C2 C4 HA3 - C4 N3 C4A OA4 - N1 C2 N3 C4 - C2 N3 C4 C4A - N3 C4 C4A C8A - C4 C4A C8A N1 - C4A C8A N1 C2 - C8A N1 C2 N3 - C4A C4 N5 C8A - C8A N1 N8 C4A - C4A N5 C6 C7 - N5 C6 C7 N8 - C6 C7 N8 C8A - C7 N8 C8A C4A - N8 C8A C4A N5 - C8A C4A N5 C6 - N8 C7 C8A HA8 - C6 N5 C7 C9 - N10 C9 C14 H10 - C14 C13 C15 N10 - C14 C13 C12 C11 - C14 C15 C16 C11 - C13 C14 C15 C16 - C15 C14 C13 C12 - C13 C12 C11 C16 - C15 C16 C11 C12 - C11 C12 C16 C - C C11 N O - N C CA H - CA N CT CB - CD OE1 OE2 CG - CT CA O2 O1 - -[ DMSO ] - [ atoms ] - DS S 0.540 0 - DO O -0.540 0 - DC1 CH3 0.000 1 - DC2 CH3 0.000 2 - [ bonds ] - DS DO - DS DC1 - DS DC2 - -[ DPPC ] - [ atoms ] - C1 CH3 0.124 0 - C2 CH3 0.124 0 - C3 CH3 0.124 0 - N4 NL 0.004 0 - C5 CH2 0.124 0 - C6 CH2 0.000 1 - O7 OS -0.180 2 - P8 P 0.500 2 - O9 OM -0.320 2 - O10 OM -0.320 2 - O11 OS -0.180 2 - C12 CH2 0.000 3 - C13 CH1 0.100 4 - O14 OS -0.180 4 - C15 C 0.270 4 - O16 O -0.190 4 - C17 CH2 0.000 5 - C18 CH2 0.000 6 - C19 CH2 0.000 7 - C20 CH2 0.000 8 - C21 CH2 0.000 9 - C22 CH2 0.000 10 - C23 CH2 0.000 11 - C24 CH2 0.000 12 - C25 CH2 0.000 13 - C26 CH2 0.000 14 - C27 CH2 0.000 15 - C28 CH2 0.000 16 - C29 CH2 0.000 17 - C30 CH2 0.000 18 - C31 CH3 0.000 19 - C32 CH2 0.100 20 - O33 OS -0.180 20 - C34 C 0.270 20 - O35 O -0.190 20 - C36 CH2 0.000 21 - C37 CH2 0.000 22 - C38 CH2 0.000 23 - C39 CH2 0.000 24 - C40 CH2 0.000 25 - C41 CH2 0.000 26 - C42 CH2 0.000 27 - C43 CH2 0.000 28 - C44 CH2 0.000 29 - C45 CH2 0.000 30 - C46 CH2 0.000 31 - C47 CH2 0.000 32 - C48 CH2 0.000 33 - C49 CH2 0.000 34 - C50 CH3 0.000 35 - [ bonds ] - C1 N4 - C2 N4 - C3 N4 - N4 C5 - C5 C6 - C6 O7 - O7 P8 - P8 O9 - P8 O10 - P8 O11 - O11 C12 - C12 C13 - C13 O14 - O14 C15 - C15 O16 - C15 C17 - C17 C18 - C18 C19 - C19 C20 - C20 C21 - C21 C22 - C22 C23 - C23 C24 - C24 C25 - C25 C26 - C26 C27 - C27 C28 - C28 C29 - C29 C30 - C30 C31 - C13 C32 - C32 O33 - O33 C34 - C34 O35 - C34 C36 - C36 C37 - C37 C38 - C38 C39 - C39 C40 - C40 C41 - C41 C42 - C42 C43 - C43 C44 - C44 C45 - C45 C46 - C46 C47 - C47 C48 - C48 C49 - C49 C50 - [ impropers ] - C13 O14 C32 C12 - C15 O14 C17 O16 - C34 O33 C36 O35 - -[ DTHY ] - [ atoms ] - P P 0.990 0 - O1P OM -0.635 0 - O2P OM -0.635 0 - O5* OS -0.360 0 - C5* CS2 0.000 1 - C4* CS1 0.160 2 - O4* OS -0.360 2 - C1* CS1 0.200 2 - N1 NR6* -0.200 3 - C6 CR61 0.200 3 - C2 CB 0.380 4 - O2 O -0.380 4 - N3 NR6* -0.280 5 - H3 H 0.280 5 - C4 CB 0.380 6 - O4 O -0.380 6 - C5 CB 0.000 7 - C5M CH3 0.000 8 - C2* CS2 0.000 9 - C3* CS1 0.000 10 - O3* OS -0.360 11 - [ bonds ] - P O1P - P O2P - P O5* - O5* C5* - C5* C4* - C4* O4* - C4* C3* - O4* C1* - C1* N1 - C1* C2* - N1 C6 - N1 C2 - C6 C5 - C2 O2 - C2 N3 - N3 H3 - N3 C4 - C4 O4 - C4 C5 - C5 C5M - C2* C3* - C3* O3* - -O3* P - [ impropers ] - C4* O4* C5* C3* - C3* C2* O3* C4* - C1* N1 O4* C2* - N1 C6 C2 C1* - C2 N1 C6 C5 - C6 N1 C2 N3 - N1 C6 C5 C4 - N1 C2 N3 C4 - C6 C5 C4 N3 - C2 N3 C4 C5 - C2 N3 N1 O2 - N3 C4 C2 H3 - C4 C5 N3 O4 - C5 C6 C4 C5M - -[ ETH ] - [ atoms ] - EO OM -0.600 0 - EC1 CH2 -0.400 0 - EC2 CH3 0.000 1 - [ bonds ] - EO EC1 - EC1 EC2 - -[ ETHH ] - [ atoms ] - EH HO 0.398 0 - EO OA -0.548 0 - EC1 CH2 0.150 0 - EC2 CH3 0.000 1 - [ bonds ] - EH EO - EO EC1 - EC1 EC2 - -[ F ] - [ atoms ] - F F -1.000 0 - -[ FAD ] - [ atoms ] - AP P 1.560 0 - AO1 OM -1.000 0 - AO2 OM -1.000 0 - AO5* OS -0.560 0 - AC5* CS2 0.000 1 - AC4* CS1 0.160 2 - AO4* OS -0.360 2 - AC1* CS1 0.200 2 - AN9 NR5* -0.200 3 - AC4 CB 0.200 3 - AN3 NR6 -0.360 4 - AC2 CR61 0.360 4 - AN1 NR6 -0.360 5 - AC6 CB 0.360 5 - AN6 NT -0.830 6 - HN61 H 0.415 6 - HN62 H 0.415 6 - AC5 CB 0.000 7 - AN7 NR5 -0.360 8 - AC8 CR51 0.360 8 - AC2* CS1 0.150 9 - AO2* OA -0.548 9 - HO2* HO 0.398 9 - AC3* CS1 0.150 10 - AO3* OA -0.548 10 - HO3* HO 0.398 10 - O3 OS 0.000 11 - P P 1.560 12 - OP1 OM -1.000 12 - OP2 OM -1.000 12 - O5* OS -0.560 12 - C5* CH2 0.000 13 - C4* CH1 0.150 14 - O4* OA -0.548 14 - H4* HO 0.398 14 - C3* CH1 0.150 15 - O3* OA -0.548 15 - H3* HO 0.398 15 - C2* CH1 0.150 16 - O2* OA -0.548 16 - H2* HO 0.398 16 - C1* CH2 0.000 17 - N10 NR6* -0.200 18 - C9A CB 0.200 18 - C10 CB 0.360 19 - N1 NR6 -0.360 19 - C9 CB 0.000 20 - C8 CB 0.000 21 - C8M CH3 0.000 22 - C7 CB 0.000 23 - C7M CH3 0.000 24 - C6 CR61 0.000 25 - C5A CB 0.100 26 - N5 NR6 -0.280 26 - C4A CB 0.180 26 - C4 C 0.380 27 - O4 O -0.380 27 - N3 NR6* -0.280 28 - H3 H 0.280 28 - C2 C 0.380 29 - O2 O -0.380 29 - [ bonds ] - AP AO1 - AP AO2 - AP AO5* - AO5* AC5* - AC5* AC4* - AC4* AO4* - AC4* AC3* - AO4* AC1* - AC1* AN9 - AC1* AC2* - AN9 AC4 - AN9 AC8 - AC4 AN3 - AC4 AC5 - AN3 AC2 - AC2 AN1 - AN1 AC6 - AC6 AN6 - AC6 AC5 - AN6 AH61 - AN6 AH62 - AC5 AN7 - AN7 AC8 - AC2* AO2* - AC2* AC3* - AO2* HO2* - AC3* AO3* - AO3* HO3* - N1 C2 - C2 O2 - C2 N3 - N3 H3 - N3 C4 - C4 O4 - C4 C4A - C4A C10 - C4A N5 - N5 C5A - C5A C9A - C5A C6 - C6 C7 - C7 C7M - C7 C8 - C8 C8M - C8 C9 - C9 C9A - C9A N10 - N10 C1* - N10 C10 - C10 C1 - C1* C2* - C2* O2* - C2* C3* - O2* H2* - C3* O3* - C3* C4* - O3* H3* - C4* O4* - C4* C5* - O4* H4* - C5* O5* - O5* P - P OP1 - P OP2 - P O3 - O3 Ap - [ impropers ] - AC4* AO4* AC5* AC3* - AC3* AC2* AO3* AC4* - AC1* AN9 AO4* AC2* - AN9 AC8 AC4 AC1* - AC4 AN9 AC8 AN7 - AC8 AN9 AC4 AC5 - AN9 AC8 AN7 AC5 - AN9 AC4 AC5 AN7 - AC8 AN7 AC5 AC4 - AC4 AN9 AN3 AC5 - AC5 AC6 AN7 AC4 - AN3 AC4 AC5 AC6 - AC4 AC5 AC6 AN1 - AC5 AC4 AN3 AC2 - AC5 AC6 AN1 AC2 - AC4 AN3 AC2 AN1 - AN3 AC2 AN1 AC6 - AC6 AC5 AN1 AN6 - AN6 AH61 AH62 AC6 - AC2* AO2* AC3* AC1* - AC3* AO3* AC2* AC4* - C2 N3 C4 C4A - C2 N1 N3 O2 - N3 C2 C4 H3 - C4 N3 C4A O4 - N1 C2 N3 C4 - N3 C4 C4A C10 - C4 C4A C10 N1 - C4A C10 N1 C2 - C10 N1 C2 N3 - C4A C4 N5 C10 - C10 N1 N10 C4A - N10 C10 C4A N5 - N10 C9A C5A N5 - C5A N5 C6 C9A - C9A N10 C9 C5A - C5A C6 C7 C8 - C6 C7 C8 C9 - C7 C8 C9 C9A - C8 C9 C9A C5A - C9 C9A C5A C6 - C9A C5A C6 C7 - C7 C6 C8 CM7 - C8 C7 C9 CM8 - N10 C10 C9A C1* - -[ FMNO ] - [ atoms ] - FC9A CB 0.200 0 - FN10 NR6* -0.200 0 - FC10A CB 0.360 1 - FN1 NR6 -0.360 1 - FC2 CB 0.380 2 - FO2 O -0.380 2 - FN3 NR6* -0.280 3 - FH3 H 0.280 3 - FC4 CB 0.380 4 - FO4 O -0.380 4 - FC4A CB 0.180 5 - FN5 NR6 -0.280 5 - FC5A CB 0.100 5 - FC6 CR61 0.000 6 - FC7 CB 0.000 7 - FCM7 CH3 0.000 8 - FC8 CB 0.000 9 - FCM8 CH3 0.000 10 - FC9 CR61 0.000 11 - FCA CH2 0.000 12 - FCB CH1 0.150 13 - FOB OA -0.548 13 - FHB HO 0.398 13 - FCG CH1 0.150 14 - FOG OA -0.548 14 - FHG HO 0.398 14 - FCD CH1 0.150 15 - FOD OA -0.548 15 - FHD HO 0.398 15 - FCE CH2 0.150 16 - FOZ OS -0.360 16 - FPH P 0.630 16 - FOH OA -0.548 16 - FHH HO 0.398 16 - FOT1 OM -0.635 16 - FOT2 OM -0.635 16 - [ bonds ] - FC9A FN10 - FC9A FC5A - FC9A FC9 - FN10 FC10A - FN10 FCA - FC10A FN1 - FC10A FC4A - FN1 FC2 - FC2 FO2 - FC2 FN3 - FN3 FH3 - FN3 FC4 - FC4 FO4 - FC4 FC4A - FC4A FN5 - FN5 FC5A - FC5A FC6 - FC6 FC7 - FC7 FCM7 - FC7 FC8 - FC8 FCM8 - FC8 FC9 - FCA FCB - FCB FOB - FCB FCG - FOB FHB - FCG FOG - FCG FCD - FOG FHG - FCD FOD - FCD FCE - FOD FHD - FCE FOZ - FOZ FPH - FPH FOH - FPH FOT1 - FPH FOT2 - FOH FHH - [ impropers ] - FC2 FN1 FN3 FO2 - FN3 FC2 FC4 FH3 - FC4 FN3 FC4A FO4 - FN1 FC2 FN3 FC4 - FC2 FN3 FC4 FC4A - FN3 FC4 FC4A FC10A - FC4 FC4A FC10A FN1 - FC4A FC10A FN1 FC2 - FC10A FN1 FC2 FN3 - FC4A FC4 FN5 FC10A - FC10A FN1 FN10 FC4A - FN10 FC10A FC4A FN5 - FN10 FC9A FC5A FN5 - FC5A FN5 FC6 FC9A - FC9A FN10 FC9 FC5A - FC5A FC6 FC7 FC8 - FC6 FC7 FC8 FC9 - FC7 FC8 FC9 FC9A - FC8 FC9 FC9A FC5A - FC9 FC9A FC5A FC6 - FC9A FC5A FC6 FC7 - FC7 FC6 FC8 FCM7 - FC8 FC7 FC9 FCM8 - FCB FOB FCG FCA - FCG FOG FCD FCB - FCD FOD FCE FCG - -[ FMNR ] - [ atoms ] - FC9A CB 0.100 0 - FN10 NR6* -0.200 0 - FC10A CB 0.100 0 - FN1 NR6* -0.280 1 - FH1 H 0.280 1 - FC2 CB 0.380 2 - FO2 O -0.380 2 - FN3 NR6* -0.280 3 - FH3 H 0.280 3 - FC4 CB 0.380 4 - FO4 O -0.380 4 - FC4A CB 0.000 5 - FN5 NR6* -0.280 6 - FH5 H 0.280 6 - FC5A CB 0.000 7 - FC6 CR61 0.000 8 - FC7 CB 0.000 9 - FCM7 CH3 0.000 10 - FC8 CB 0.000 11 - FCM8 CH3 0.000 12 - FC9 CR61 0.000 13 - FCA CH2 0.000 14 - FCB CH1 0.150 15 - FOB OA -0.548 15 - FHB HO 0.398 15 - FCG CH1 0.150 16 - FOG OA -0.548 16 - FHG HO 0.398 16 - FCD CH1 0.150 17 - FOD OA -0.548 17 - FHD HO 0.398 17 - FCE CH2 0.150 18 - FOZ OS -0.360 18 - FPH P 0.630 18 - FOH OA -0.548 18 - FHH HO 0.398 18 - FOT1 OM -0.635 18 - FOT2 OM -0.635 18 - [ bonds ] - FC9A FN10 - FC9A FC5A - FC9A FC9 - FN10 FC10A - FN10 FCA - FC10A FN1 - FC10A FC4A - FN1 FH1 - FN1 FC2 - FC2 FO2 - FC2 FN3 - FN3 FH3 - FN3 FC4 - FC4 FO4 - FC4 FC4A - FC4A FN5 - FN5 FH5 - FN5 FC5A - FC5A FC6 - FC6 FC7 - FC7 FCM7 - FC7 FC8 - FC8 FCM8 - FC8 FC9 - FCA FCB - FCB FOB - FCB FCG - FOB FHB - FCG FOG - FCG FCD - FOG FHG - FCD FOD - FCD FCE - FOD FHD - FCE FOZ - FOZ FPH - FPH FOH - FPH FOT1 - FPH FOT2 - FOH FHH - [ impropers ] - FN1 FC10A FC2 FH1 - FC2 FN1 FN3 FO2 - FN3 FC2 FC4 FH3 - FC4 FN3 FC4A FO4 - FN1 FC2 FN3 FC4 - FC2 FN3 FC4 FC4A - FN3 FC4 FC4A FC10A - FC4 FC4A FC10A FN1 - FC4A FC10A FN1 FC2 - FC10A FN1 FC2 FN3 - FC4A FC4 FN5 FC10A - FC10A FN1 FN10 FC4A - FN10 FC10A FC4A FN5 - FN10 FC9A FC5A FN5 - FC5A FN5 FC6 FC9A - FC9A FN10 FC9 FC5A - FC5A FC6 FC7 FC8 - FC6 FC7 FC8 FC9 - FC7 FC8 FC9 FC9A - FC8 FC9 FC9A FC5A - FC9 FC9A FC5A FC6 - FC9A FC5A FC6 FC7 - FC7 FC6 FC8 FCM7 - FC8 FC7 FC9 FCM8 - FCB FOB FCG FCA - FCG FOG FCD FCB - FCD FOD FCE FCG - -[ FMNS ] - [ atoms ] - FC9A CB 0.200 0 - FN10 NR6* -0.200 0 - FC10A CB 0.360 1 - FN1 NR6 -0.360 1 - FC2 CB 0.380 2 - FO2 O -0.380 2 - FN3 NR6* -0.280 3 - FH3 H 0.280 3 - FC4 CB 0.380 4 - FO4 O -0.380 4 - FC4A CB 0.000 5 - FN5 NR6* -0.280 6 - FH5 H 0.280 6 - FC5A CB 0.000 7 - FC6 CR61 0.000 8 - FC7 CB 0.000 9 - FCM7 CH3 0.000 10 - FC8 CB 0.000 11 - FCM8 CH3 0.000 12 - FC9 CR61 0.000 13 - FCA CH2 0.000 14 - FCB CH1 0.150 15 - FOB OA -0.548 15 - FHB HO 0.398 15 - FCG CH1 0.150 16 - FOG OA -0.548 16 - FHG HO 0.398 16 - FCD CH1 0.150 17 - FOD OA -0.548 17 - FHD HO 0.398 17 - FCE CH2 0.150 18 - FOZ OS -0.360 18 - FPH P 0.630 18 - FOH OA -0.548 18 - FHH HO 0.398 18 - FOT1 OM -0.635 18 - FOT2 OM -0.635 18 - [ bonds ] - FC9A FN10 - FC9A FC5A - FC9A FC9 - FN10 FC10A - FN10 FCA - FC10A FN1 - FC10A FC4A - FN1 FC2 - FC2 FO2 - FC2 FN3 - FN3 FH3 - FN3 FC4 - FC4 FO4 - FC4 FC4A - FC4A FN5 - FN5 FH5 - FN5 FC5A - FC5A FC6 - FC6 FC7 - FC7 FCM7 - FC7 FC8 - FC8 FCM8 - FC8 FC9 - FCA FCB - FCB FOB - FCB FCG - FOB FHB - FCG FOG - FCG FCD - FOG FHG - FCD FOD - FCD FCE - FOD FHD - FCE FOZ - FOZ FPH - FPH FOH - FPH FOT1 - FPH FOT2 - FOH FHH - [ impropers ] - FC2 FN1 FN3 FO2 - FN3 FC2 FC4 FH3 - FC4 FN3 FC4A FO4 - FN1 FC2 FN3 FC4 - FC2 FN3 FC4 FC4A - FN3 FC4 FC4A FC10A - FC4 FC4A FC10A FN1 - FC4A FC10A FN1 FC2 - FC10A FN1 FC2 FN3 - FC4A FC4 FN5 FC10A - FC10A FN1 FN10 FC4A - FN10 FC10A FC4A FN5 - FN10 FC9A FC5A FN5 - FC5A FN5 FC6 FC9A - FC9A FN10 FC9 FC5A - FC5A FC6 FC7 FC8 - FC6 FC7 FC8 FC9 - FC7 FC8 FC9 FC9A - FC8 FC9 FC9A FC5A - FC9 FC9A FC5A FC6 - FC9A FC5A FC6 FC7 - FC7 FC6 FC8 FCM7 - FC8 FC7 FC9 FCM8 - FCB FOB FCG FCA - FCG FOG FCD FCB - FCD FOD FCE FCG - -[ FOL ] - [ atoms ] - N1 NR6 -0.360 0 - C2 CB 0.360 0 - NA2 NT -0.830 1 - HA21 H 0.415 1 - HA22 H 0.415 1 - N3 NR6* -0.280 2 - HA3 H 0.280 2 - C4 CB 0.380 3 - OA4 O -0.380 3 - C4A CB 0.000 4 - N5 NR6 -0.360 5 - C6 CB 0.360 5 - C7 CR61 0.360 6 - N8 NR6 -0.360 6 - C8A CB 0.000 7 - C9 CH2 0.000 8 - N10 NR6* -0.280 9 - H10 H 0.280 9 - C14 CB 0.000 10 - C13 CR61 0.000 11 - C15 CR61 0.000 12 - C12 CR61 0.000 13 - C16 CR61 0.000 14 - C11 CB 0.000 15 - C C 0.380 16 - O O -0.380 16 - N N -0.280 17 - H H 0.280 17 - CA CH1 0.000 18 - CB CH2 0.000 19 - CG CH2 0.000 20 - CD C 0.270 21 - OE1 OM -0.635 21 - OE2 OM -0.635 21 - CT C 0.270 22 - O1 OM -0.635 22 - O2 OM -0.635 22 - [ bonds ] - N1 C2 - N1 C8A - C2 NA2 - C2 N3 - NA2 HA21 - NA2 HA22 - N3 HA3 - N3 C4 - C4 OA4 - C4 C4A - C4A N5 - C4A C8A - N5 C6 - C6 C7 - C6 C9 - C7 N8 - N8 C8A - C9 N10 - N10 H10 - N10 C14 - C14 C13 - C14 C15 - C13 C12 - C15 C16 - C12 C11 - C16 C11 - C11 C - C O - C N - N H - N CA - CA CB - CA CT - CB CG - CG CD - CD OE1 - CD OE2 - CT O1 - CT O2 - [ impropers ] - C2 N1 N3 NA2 - NA2 HA21 HA22 C2 - N3 C2 C4 HA3 - C4 N3 C4A OA4 - N1 C2 N3 C4 - C2 N3 C4 C4A - N3 C4 C4A C8A - C4 C4A C8A N1 - C4A C8A N1 C2 - C8A N1 C2 N3 - C4A C4 N5 C8A - C8A N1 N8 C4A - C4A N5 C6 C7 - N5 C6 C7 N8 - C6 C7 N8 C8A - C7 N8 C8A C4A - N8 C8A C4A N5 - C8A C4A N5 C6 - C6 N5 C7 C9 - N10 C9 C14 H10 - C14 C13 C15 N10 - C14 C13 C12 C11 - C14 C15 C16 C11 - C13 C14 C15 C16 - C15 C14 C13 C12 - C13 C12 C11 C16 - C15 C16 C11 C12 - C11 C12 C16 C - C C11 N O - N C CA H - CA N CT CB - CD OE1 OE2 CG - CT CA O2 O1 - -[ GALB ] - [ atoms ] - C1 CS1 0.400 0 - O5 OS -0.360 0 - C5 CS1 0.160 0 - C6 CS2 0.150 1 - O6 OA -0.548 1 - H6 HO 0.398 1 - C2 CS1 0.150 2 - O2 OA -0.548 2 - H2 HO 0.398 2 - C4 CS1 0.150 3 - O4 OA -0.548 3 - H4 HO 0.398 3 - C3 CS1 0.160 4 - O3 OS -0.360 4 - [ bonds ] - C1 O5 - C1 C2 - O5 C5 - C5 C6 - C5 C4 - C6 O6 - O6 H6 - C2 O2 - C2 C3 - O2 H2 - C4 O4 - C4 C3 - O4 H4 - C3 O3 - -O3 C1 - [ impropers ] - C1 -O3 O5 C2 - C5 O5 C6 C4 - C2 O2 C3 C1 - C4 O4 C3 C5 - C3 O3 C2 C4 - -[ GLCA ] - [ atoms ] - C1 CS1 0.400 0 - O5 OS -0.360 0 - C5 CS1 0.160 0 - C6 CS2 0.150 1 - O6 OA -0.548 1 - H6 HO 0.398 1 - C2 CS1 0.150 2 - O2 OA -0.548 2 - H2 HO 0.398 2 - C3 CS1 0.150 3 - O3 OA -0.548 3 - H3 HO 0.398 3 - C4 CS1 0.160 4 - O4 OS -0.360 4 - [ bonds ] - C1 O5 - C1 C2 - O5 C5 - C5 C6 - C5 C4 - C6 O6 - O6 H6 - C2 O2 - C2 C3 - O2 H2 - C3 O3 - C3 C4 - O3 H3 - C4 O4 - -O4 C1 - [ impropers ] - C1 O5 -O4 C2 - C5 O5 C6 C4 - C2 O2 C3 C1 - C3 O3 C2 C4 - C4 C3 O4 C5 - -[ GLCB ] - [ atoms ] - C1 CS1 0.400 0 - O5 OS -0.360 0 - C5 CS1 0.160 0 - C6 CS2 0.150 1 - O6 OA -0.548 1 - H6 HO 0.398 1 - C3 CS1 0.150 2 - O3 OA -0.548 2 - H3 HO 0.398 2 - C4 CS1 0.150 3 - O4 OA -0.548 3 - H4 HO 0.398 3 - C2 CS1 0.160 4 - O2 OS -0.360 4 - [ bonds ] - C1 O5 - C1 C2 - O5 C5 - C5 C6 - C5 C4 - C6 O6 - O6 H6 - C3 O3 - C3 C4 - C3 C2 - O3 H3 - C4 O4 - O4 H4 - C2 O2 - -O2 C1 - [ impropers ] - C1 -O2 O5 C2 - C5 O5 C6 C4 - C3 O3 C2 C4 - C4 C3 O4 C5 - C2 O2 C3 C1 - -[ GLN ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH2 0.000 3 - CD C 0.380 4 - OE1 O -0.380 4 - NE2 NT -0.830 5 - HE21 H 0.415 5 - HE22 H 0.415 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD - CD OE1 - CD NE2 - NE2 HE21 - NE2 HE22 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CD OE1 NE2 CG - NE2 HE21 HE22 CD - -[ GLU ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH2 0.000 3 - CD C 0.270 4 - OE1 OM -0.635 4 - OE2 OM -0.635 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD - CD OE1 - CD OE2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CD OE1 OE2 CG - -[ GLUH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH2 0.000 3 - CD C 0.530 4 - OE1 O -0.380 4 - OE2 OA -0.548 4 - HE2 HO 0.398 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD - CD OE1 - CD OE2 - OE2 HE2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CD OE1 OE2 CG - -[ GLY ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH2 0.000 1 - C C 0.380 2 - O O -0.380 2 - [ bonds ] - N H - N CA - CA C - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - -[ GUA ] - [ atoms ] - P P 0.990 0 - O1P OM -0.635 0 - O2P OM -0.635 0 - O5* OS -0.360 0 - C5* CS2 0.000 1 - C4* CS1 0.160 2 - O4* OS -0.360 2 - C1* CS1 0.200 2 - N9 NR5* -0.200 3 - C4 CB 0.200 3 - N3 NR6 -0.360 4 - C2 CB 0.360 4 - N2 NT -0.830 5 - H21 H 0.415 5 - H22 H 0.415 5 - N1 NR6* -0.280 6 - H1 H 0.280 6 - C6 CB 0.380 7 - O6 O -0.380 7 - C5 CB 0.000 8 - N7 NR5 -0.360 9 - C8 CR51 0.360 9 - C2* CS1 0.150 10 - O2* OA -0.548 10 - H2* HO 0.398 10 - C3* CS1 0.000 11 - O3* OS -0.360 12 - [ bonds ] - P O1P - P O2P - P O5* - O5* C5* - C5* C4* - C4* O4* - C4* C3* - O4* C1* - C1* N9 - C1* C2* - N9 C4 - N9 C8 - C4 N3 - C4 C5 - N3 C2 - C2 N2 - C2 N1 - N2 H21 - N2 H22 - N1 H1 - N1 C6 - C6 O6 - C6 C5 - C5 N7 - N7 C8 - C2* O2* - C2* C3* - O2* H2* - C3* O3* - -O3* P - [ impropers ] - C4* O4* C5* C3* - C3* C2* O3* C4* - C1* N9 O4* C2* - N9 C8 C4 C1* - C4 N9 C8 N7 - C8 N9 C4 C5 - N9 C8 N7 C5 - N9 C4 C5 N7 - C8 N7 C5 C4 - C4 N9 N3 C5 - C5 C6 N7 C4 - N3 C4 C5 C6 - C4 C5 C6 N1 - C5 C4 N3 C2 - C5 C6 N1 C2 - C4 N3 C2 N1 - N3 C2 N1 C6 - C2 N1 N3 N2 - N2 H21 H22 C2 - N1 C6 C2 H1 - C6 C5 N1 O6 - C2* O2* C3* C1* - -[ H2O ] - [ atoms ] - OW OW -0.820 0 - HW1 HW 0.410 0 - HW2 HW 0.410 0 - [ bonds ] - OW HW1 - OW HW2 - -[ HEME ] - [ atoms ] - FE FE 0.400 0 - NA NP -0.100 0 - NB NP -0.100 0 - NC NP -0.100 0 - ND NP -0.100 0 - CHA CR61 0.000 1 - C1A CHE 0.000 2 - C2A CHE 0.000 3 - C3A CHE 0.000 4 - C4A CHE 0.000 5 - CMA CH3 0.000 6 - CAA CH2 0.000 7 - CBA CH2 0.000 8 - CGA C 0.270 9 - O1A OM -0.635 9 - O2A OM -0.635 9 - CHB CR61 0.000 10 - C1B CHE 0.000 11 - C2B CHE 0.000 12 - C3B CHE 0.000 13 - C4B CHE 0.000 14 - CMB CH3 0.000 15 - CAB CR61 0.000 16 - CBB CH2 0.000 17 - CHC CR61 0.000 18 - C1C CHE 0.000 19 - C2C CHE 0.000 20 - C3C CHE 0.000 21 - C4C CHE 0.000 22 - CMC CH3 0.000 23 - CAC CR61 0.000 24 - CBC CH2 0.000 25 - CHD CR61 0.000 26 - C1D CHE 0.000 27 - C2D CHE 0.000 28 - C3D CHE 0.000 29 - C4D CHE 0.000 30 - CMD CH3 0.000 31 - CAD CH2 0.000 32 - CBD CH2 0.000 33 - CGD C 0.270 34 - O1D OM -0.635 34 - O2D OM -0.635 34 - [ bonds ] - FE NA - FE NB - FE NC - FE ND - NA C1A - C1A C2A - C2A C3A - C3A C4A - NA C4A - C2A CAA - CAA CBA - CBA CGA - CGA O1A - CGA O2A - C3A CMA - C4A CHB - CHB C1B - NB C1B - C1B C2B - C2B C3B - C3B C4B - NB C4B - C2B CMB - C3B CAB - CAB CBB - C4B CHC - CHC C1C - NC C1C - C1C C2C - C2C C3C - C3C C4C - NC C4C - C2C CMC - C3C CAC - CAC CBC - C4C CHD - CHD C1D - ND C1D - C1D C2D - C2D C3D - C3D C4D - ND C4D - C2D CMD - C3D CAD - CAD CBD - CBD CGD - CGD O1D - CGD O2D - CHA C4D - CHA C1A - [ angles ] -; ai aj ak - NA FE NC ANG_180_0 - NB FE ND ANG_180_0 - [ dihedrals ] -; ai aj ak al - ND FE NA C1A DIH_0_0_2 - NA FE NB C1B DIH_0_0_2 - NB FE NC C1C DIH_0_0_2 - NC FE ND C1D DIH_0_0_2 - FE NA C1A CHA DIH_0_0_2 - FE NA C4A C3A DIH_0_0_2 - FE NB C1B CHB DIH_0_0_2 - FE NB C4B C3B DIH_0_0_2 - FE NC C1C CHC DIH_0_0_2 - FE NC C4C C3C DIH_0_0_2 - FE ND C1D CHD DIH_0_0_2 - FE ND C4D CHA DIH_0_0_2 - NA C1A C2A C3A DIH_0_0_2 - C1A C2A C3A C4A DIH_0_0_2 - C2A C3A C4A NA DIH_0_0_2 - NB C1B C2B C3B DIH_0_0_2 - C1B C2B C3B C4B DIH_0_0_2 - C2B C3B C4B NB DIH_0_0_2 - NC C1C C2C C3C DIH_0_0_2 - C1C C2C C3C C4C DIH_0_0_2 - C2C C3C C4C NC DIH_0_0_2 - ND C1D C2D C3D DIH_0_0_2 - C1D C2D C3D C4D DIH_0_0_2 - C2D C3D C4D ND DIH_0_0_2 - [ impropers ] - FE C1A C4A NA - FE C1B C4B NB - FE C1C C4C NC - FE C1D C4D ND - CHA NA C2A C1A - CHB NA C3A C4A - CHB NB C2B C1B - CHC NB C3B C4B - CHC NC C2C C1C - CHD NC C3C C4C - CHD ND C2D C1D - CHA ND C3D C4D - C2A C1A C3A CAA - C3A C2A C4A CMA - C2B C1B C3B CMB - C3B C2B C4B CAB - C2C C1C C3C CMC - C3C C2C C4C CAC - C2D C1D C3D CMD - C3D C2D C4D CAD - CBA O1A O2A CGA - CBD O1D O2D CGD - -[ HIS1 ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB 0.000 3 - ND1 NR5* 0.000 4 - HD1 H 0.190 5 - CD2 CR51 0.130 5 - CE1 CR51 0.260 5 - NE2 NR5 -0.580 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG ND1 - CG CD2 - ND1 HD1 - ND1 CE1 - CD2 NE2 - CE1 NE2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG ND1 CD2 CB - CD2 CG ND1 CE1 - ND1 CG CD2 NE2 - CG ND1 CE1 NE2 - CG CD2 NE2 CE1 - CD2 NE2 CE1 ND1 - ND1 CG CE1 HD1 - -[ HISA ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB 0.000 3 - ND1 NR5* 0.000 4 - HD1 H 0.190 5 - CD2 CR51 0.130 5 - CE1 CR51 0.260 5 - NE2 NR5 -0.580 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG ND1 - CG CD2 - ND1 HD1 - ND1 CE1 - CD2 NE2 - CE1 NE2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG ND1 CD2 CB - CD2 CG ND1 CE1 - ND1 CG CD2 NE2 - CG ND1 CE1 NE2 - CG CD2 NE2 CE1 - CD2 NE2 CE1 ND1 - ND1 CG CE1 HD1 - -[ HISB ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB 0.130 3 - ND1 NR5 -0.580 3 - CD2 CR51 0.000 3 - CE1 CR51 0.260 3 - NE2 NR5* 0.000 3 - HE2 H 0.190 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG ND1 - CG CD2 - ND1 CE1 - CD2 NE2 - CE1 NE2 - NE2 HE2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG ND1 CD2 CB - CD2 CG ND1 CE1 - ND1 CG CD2 NE2 - CG ND1 CE1 NE2 - CG CD2 NE2 CE1 - CD2 NE2 CE1 ND1 - NE2 CD2 CE1 HE2 - -[ HISH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB -0.050 3 - ND1 NR5* 0.380 3 - HD1 H 0.300 3 - CD2 CR51 0.000 3 - CE1 CR51 -0.240 3 - NE2 NR5* 0.310 3 - HE2 H 0.300 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG ND1 - CG CD2 - ND1 HD1 - ND1 CE1 - CD2 NE2 - CE1 NE2 - NE2 HE2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG ND1 CD2 CB - CD2 CG ND1 CE1 - ND1 CG CD2 NE2 - CG ND1 CE1 NE2 - CG CD2 NE2 CE1 - CD2 NE2 CE1 ND1 - ND1 CG CE1 HD1 - NE2 CD2 CE1 HE2 - -[ HOH ] - [ atoms ] - OW OW -0.820 0 - HW1 HW 0.410 0 - HW2 HW 0.410 0 - [ bonds ] - OW HW1 - OW HW2 - -[ HO4 ] - [ atoms ] - OW OWT4 0.0 0 - HW1 HW 0.52 0 - HW2 HW 0.52 0 - MW IW -1.04 0 - [ bonds ] - OW HW1 gb_35 - OW HW2 gb_35 - -[ HYP ] - [ atoms ] - N N 0.000 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH1 0.150 3 - OD1 OA -0.548 3 - HD1 HO 0.398 3 - CD2 CH2 0.000 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N CA - CA C - C O - -C N - CA CB - CB CG - CG OD1 - OD1 HD1 - CG CD2 - CD2 N - [ impropers ] - N -C CA CD2 - -C -CA N -O - CA N C CB - CG CD2 CB OD1 - -[ ILE ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH1 0.000 2 - CG1 CH2 0.000 3 - CG2 CH3 0.000 4 - CD CH3 0.000 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG1 - CB CG2 - CG1 CD - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CB CG1 CG2 CA - -[ LEU ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH1 0.000 3 - CD1 CH3 0.000 4 - CD2 CH3 0.000 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD1 - CG CD2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD2 CD1 CB - -[ LYS ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH2 0.000 3 - CD CH2 0.000 4 - CE CH2 0.000 5 - NZ NL -0.830 5 - HZ1 H 0.415 5 - HZ2 H 0.415 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD - CD CE - CE NZ - NZ HZ1 - NZ HZ2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - NZ CE HZ2 HZ1 - -[ LYSH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH2 0.000 3 - CD CH2 0.000 4 - CE CH2 0.127 5 - NZ NL 0.129 5 - HZ1 H 0.248 5 - HZ2 H 0.248 5 - HZ3 H 0.248 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD - CD CE - CE NZ - NZ HZ1 - NZ HZ2 - NZ HZ3 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - NZ CE HZ2 HZ1 - NZ CE HZ1 HZ3 - -[ MEBMT ] - [ atoms ] - N N 0.000 0 - CN CH3 0.000 1 - CA CH1 0.000 2 - CB CH1 0.150 3 - OG1 OA -0.548 3 - HG1 HO 0.398 3 - CG2 CH1 0.000 4 - CD1 CH3 0.000 5 - CD2 CH2 0.000 6 - CE CR61 0.000 7 - CZ CR61 0.000 8 - CH CH3 0.000 9 - C C 0.380 10 - O O -0.380 10 - [ bonds ] - N CN - N CA - CA C - C O - -C N - CA CB - CB OG1 - OG1 HG1 - CB CG2 - CG2 CD1 - CG2 CD2 - CD2 CE - CE CZ - CZ CH - [ impropers ] - N -C CA CN - -C -CA N -O - CA N C CB - CB OG1 CG2 CA - CG2 CD1 CD2 CB - -[ MELEU ] - [ atoms ] - N N 0.000 0 - CN CH3 0.000 1 - CA CH1 0.000 2 - CB CH2 0.000 3 - CG CH1 0.000 4 - CD1 CH3 0.000 5 - CD2 CH3 0.000 6 - C C 0.380 7 - O O -0.380 7 - [ bonds ] - N CN - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD1 - CG CD2 - [ impropers ] - N -C CA CN - -C -CA N -O - CA N C CB - CG CD1 CD2 CB - -[ MET ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH2 0.000 3 - SD S 0.000 4 - CE CH3 0.000 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG SD - SD CE - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ MEVAL ] - [ atoms ] - N N 0.000 0 - CN CH3 0.000 1 - CA CH1 0.000 2 - CB CH1 0.000 3 - CG1 CH3 0.000 4 - CG2 CH3 0.000 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N CN - N CA - CA C - C O - -C N - CA CB - CB CG1 - CB CG2 - [ impropers ] - N -C CA CN - -C -CA N -O - CA N C CB - CB CG1 CG2 CA - -[ MG ] - [ atoms ] - MG MG 2.000 0 - -[ MTH ] - [ atoms ] - MH HO 0.398 0 - MO OA -0.548 0 - MC CH3 0.150 0 - [ bonds ] - MH MO - MO MC - -[ MTXH ] - [ atoms ] - N1 NR6* -0.280 0 - HA1 H 0.280 0 - C2 CB 0.000 1 - NA2 NT -0.830 2 - HA21 H 0.415 2 - HA22 H 0.415 2 - N3 NR6 -0.360 3 - C4 CB 0.360 3 - NA4 NT -0.830 4 - HA41 H 0.415 4 - HA42 H 0.415 4 - C4A CB 0.000 5 - N5 NR6 -0.360 6 - C6 CB 0.360 6 - C7 CR61 0.360 7 - N8 NR6 -0.360 7 - C8A CB 0.000 8 - C9 CH2 0.000 9 - N10 NR6* 0.000 10 - CM10 CH3 0.000 11 - C14 CB 0.000 12 - C13 CR61 0.000 13 - C15 CR61 0.000 14 - C12 CR61 0.000 15 - C16 CR61 0.000 16 - C11 CB 0.000 17 - C C 0.380 18 - O O -0.380 18 - N N -0.280 19 - H H 0.280 19 - CA CH1 0.000 20 - CB CH2 0.000 21 - CG CH2 0.000 22 - CD C 0.270 23 - OE1 OM -0.635 23 - OE2 OM -0.635 23 - CT C 0.270 24 - O1 OM -0.635 24 - O2 OM -0.635 24 - [ bonds ] - N1 HA1 - N1 C2 - N1 C8A - C2 NA2 - C2 N3 - NA2 HA21 - NA2 HA22 - N3 C4 - C4 NA4 - C4 C4A - NA4 HA41 - NA4 HA42 - C4A N5 - C4A C8A - N5 C6 - C6 C7 - C6 C9 - C7 N8 - N8 C8A - C9 N10 - N10 CM10 - N10 C14 - C14 C13 - C14 C15 - C13 C12 - C15 C16 - C12 C11 - C16 C11 - C11 C - C O - C N - N H - N CA - CA CB - CA CT - CB CG - CG CD - CD OE1 - CD OE2 - CT O1 - CT O2 - [ impropers ] - N1 C2 C8A HA1 - C2 N1 N3 NA2 - NA2 HA21 HA22 C2 - C4 N3 C4A NA4 - NA4 HA41 HA42 C4 - N1 C2 N3 C4 - C2 N3 C4 C4A - N3 C4 C4A C8A - C4 C4A C8A N1 - C4A C8A N1 C2 - C8A N1 C2 N3 - C4A C4 N5 C8A - C8A N1 N8 C4A - C4A N5 C6 C7 - N5 C6 C7 N8 - C6 C7 N8 C8A - C7 N8 C8A C4A - N8 C8A C4A N5 - C8A C4A N5 C6 - C6 N5 C7 C9 - N10 C9 C14 CM10 - C14 C13 C15 N10 - C14 C13 C12 C11 - C14 C15 C16 C11 - C13 C14 C15 C16 - C15 C14 C13 C12 - C13 C12 C11 C16 - C15 C16 C11 C12 - C11 C12 C16 C - C C11 N O - N C CA H - CA N CT CB - CD OE1 OE2 CG - CT CA O2 O1 - -[ NA ] - [ atoms ] - NA NA 1.000 0 - -[ NAC ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH3 0.000 1 - [ bonds ] - N H - N CA - -C N - [ impropers ] - N -C CA H - -[ NADH ] - [ atoms ] - AP P 0.760 0 - AO1P OM -0.635 0 - AO2P OM -0.635 0 - AO5* OS -0.360 0 - O3P OS -0.260 0 - NP P 0.760 0 - NO1P OM -0.635 0 - NO2P OM -0.635 0 - NO5* OS -0.360 0 - AC5* CS2 0.000 1 - AC4* CS1 0.160 2 - AO4* OS -0.360 2 - AC1* CS1 0.200 2 - AN9 NR5* -0.200 3 - AC4 CB 0.200 3 - AN3 NR6 -0.360 4 - AC2 CR61 0.360 4 - AN1 NR6 -0.360 5 - AC6 CB 0.360 5 - AN6 NT -0.830 6 - AH61 H 0.415 6 - AH62 H 0.415 6 - AC5 CB 0.000 7 - AN7 NR5 -0.360 8 - AC8 CR51 0.360 8 - AC2* CS1 0.150 9 - AO2* OA -0.548 9 - AH2* HO 0.398 9 - AC3* CS1 0.150 10 - AO3* OA -0.548 10 - AH3* HO 0.398 10 - NC5* CS2 0.000 11 - NC4* CS1 0.160 12 - NO4* OS -0.360 12 - NC1* CS1 0.200 12 - NN1 NR6* -0.200 13 - NC6 CR61 0.200 13 - NC2 CR61 0.000 13 - NC3 CB 0.000 13 - NC4 CS2 0.000 13 - NC5 CR61 0.000 13 - NC7 C 0.380 14 - NO7 O -0.380 14 - NN7 NT -0.830 15 - NH71 H 0.415 15 - NH72 H 0.415 15 - NC2* CS1 0.150 16 - NO2* OA -0.548 16 - NH2* HO 0.398 16 - NC3* CS1 0.150 17 - NO3* OA -0.548 17 - NH3* HO 0.398 17 - [ bonds ] - AP AO1P - AP AO2P - AP AO5* - AP O3P - AO5* AC5* - O3P NP - NP NO1P - NP NO2P - NP NO5* - NO5* NC5* - AC5* AC4* - AC4* AO4* - AC4* AC3* - AO4* AC1* - AC1* AN9 - AC1* AC2* - AN9 AC4 - AN9 AC8 - AC4 AN3 - AC4 AC5 - AN3 AC2 - AC2 AN1 - AN1 AC6 - AC6 AN6 - AC6 AC5 - AN6 AH61 - AN6 AH62 - AC5 AN7 - AN7 AC8 - AC2* AO2* - AC2* AC3* - AO2* AH2* - AC3* AO3* - AO3* AH3* - NC5* NC4* - NC4* NO4* - NC4* NC3* - NO4* NC1* - NC1* NN1 - NC1* NC2* - NN1 NC6 - NN1 NC2 - NC6 NC5 - NC2 NC3 - NC3 NC4 - NC3 NC7 - NC4 NC5 - NC7 NO7 - NC7 NN7 - NN7 NH71 - NN7 NH72 - NC2* NO2* - NC2* NC3* - NO2* NH2* - NC3* NO3* - NO3* NH3* - [ impropers ] - AC4* AO4* AC5* AC3* - AC3* AC2* AO3* AC4* - AC2* AO2* AC3* AC1* - AC1* AN9 AO4* AC2* - AN9 AC8 AC4 AC1* - AC4 AN9 AC8 AN7 - AC8 AN9 AC4 AC5 - AN9 AC8 AN7 AC5 - AN9 AC4 AC5 AN7 - AC8 AN7 AC5 AC4 - AC4 AN9 AN3 AC5 - AC5 AC6 AN7 AC4 - AN3 AC4 AC5 AC6 - AC4 AC5 AC6 AN1 - AC5 AC4 AN3 AC2 - AC5 AC6 AN1 AC2 - AC4 AN3 AC2 AN1 - AN3 AC2 AN1 AC6 - AC6 AC5 AN1 AN6 - AN6 AH61 AH62 AC6 - NC4* NO4* NC5* NC3* - NC3* NC2* NO3* NC4* - NC2* NO2* NC3* NC1* - NC1* NN1 NO4* NC2* - NN1 NC6 NC2 NC1* - NC2 NN1 NC6 NC5 - NC6 NN1 NC2 NC3 - NN1 NC6 NC5 NC4 - NN1 NC2 NC3 NC4 - NC6 NC5 NC4 NC3 - NC2 NC3 NC4 NC5 - NC3 NC4 NC2 NC7 - NC7 NO7 NN7 NC3 - NN7 NH71 NH72 NC7 - -[ NADP ] - [ atoms ] - AP P 0.760 0 - AO1P OM -0.635 0 - AO2P OM -0.635 0 - AO5* OS -0.360 0 - O3P OS -0.260 0 - NP P 0.760 0 - NO1P OM -0.635 0 - NO2P OM -0.635 0 - NO5* OS -0.360 0 - AC5* CS2 0.000 1 - AC4* CS1 0.160 2 - AO4* OS -0.360 2 - AC1* CS1 0.200 2 - AN9 NR5* -0.200 3 - AC4 CB 0.200 3 - AN3 NR6 -0.360 4 - AC2 CR61 0.360 4 - AN1 NR6 -0.360 5 - AC6 CB 0.360 5 - AN6 NT -0.830 6 - AH61 H 0.415 6 - AH62 H 0.415 6 - AC5 CB 0.000 7 - AN7 NR5 -0.360 8 - AC8 CR51 0.360 8 - AC2* CS1 0.150 9 - AO2* OA -0.548 9 - AH2* HO 0.398 9 - AC3* CS1 0.150 10 - AO3* OA -0.548 10 - AH3* HO 0.398 10 - NC5* CS2 0.000 11 - NC4* CS1 0.160 12 - NO4* OS -0.360 12 - NC1* CS1 0.200 12 - NN1 NR6* 0.100 13 - NC6 CR61 0.300 13 - NC2 CR61 0.250 13 - NC3 CB 0.000 13 - NC4 CR61 0.250 13 - NC5 CR61 0.100 13 - NC7 C 0.380 14 - NO7 O -0.380 14 - NN7 NT -0.830 15 - NH71 H 0.415 15 - NH72 H 0.415 15 - NC2* CS1 0.150 16 - NO2* OA -0.548 16 - NH2* HO 0.398 16 - NC3* CS1 0.150 17 - NO3* OA -0.548 17 - NH3* HO 0.398 17 - [ bonds ] - AP AO1P - AP AO2P - AP AO5* - AP O3P - AO5* AC5* - O3P NP - NP NO1P - NP NO2P - NP NO5* - NO5* NC5* - AC5* AC4* - AC4* AO4* - AC4* AC3* - AO4* AC1* - AC1* AN9 - AC1* AC2* - AN9 AC4 - AN9 AC8 - AC4 AN3 - AC4 AC5 - AN3 AC2 - AC2 AN1 - AN1 AC6 - AC6 AN6 - AC6 AC5 - AN6 AH61 - AN6 AH62 - AC5 AN7 - AN7 AC8 - AC2* AO2* - AC2* AC3* - AO2* AH2* - AC3* AO3* - AO3* AH3* - NC5* NC4* - NC4* NO4* - NC4* NC3* - NO4* NC1* - NC1* NN1 - NC1* NC2* - NN1 NC6 - NN1 NC2 - NC6 NC5 - NC2 NC3 - NC3 NC4 - NC3 NC7 - NC4 NC5 - NC7 NO7 - NC7 NN7 - NN7 NH71 - NN7 NH72 - NC2* NO2* - NC2* NC3* - NO2* NH2* - NC3* NO3* - NO3* NH3* - [ impropers ] - AC4* AO4* AC5* AC3* - AC3* AC2* AO3* AC4* - AC2* AO2* AC3* AC1* - AC1* AN9 AO4* AC2* - AN9 AC8 AC4 AC1* - AC4 AN9 AC8 AN7 - AC8 AN9 AC4 AC5 - AN9 AC8 AN7 AC5 - AN9 AC4 AC5 AN7 - AC8 AN7 AC5 AC4 - AC4 AN9 AN3 AC5 - AC5 AC6 AN7 AC4 - AN3 AC4 AC5 AC6 - AC4 AC5 AC6 AN1 - AC5 AC4 AN3 AC2 - AC5 AC6 AN1 AC2 - AC4 AN3 AC2 AN1 - AN3 AC2 AN1 AC6 - AC6 AC5 AN1 AN6 - AN6 AH61 AH62 AC6 - NC4* NO4* NC5* NC3* - NC3* NC2* NO3* NC4* - NC2* NO2* NC3* NC1* - NC1* NN1 NO4* NC2* - NN1 NC6 NC2 NC1* - NC2 NN1 NC6 NC5 - NC6 NN1 NC2 NC3 - NN1 NC6 NC5 NC4 - NN1 NC2 NC3 NC4 - NC6 NC5 NC4 NC3 - NC2 NC3 NC4 NC5 - NC3 NC4 NC2 NC7 - NC7 NO7 NN7 NC3 - NN7 NH71 NH72 NC7 - -[ NDPH ] - [ atoms ] - AP P 0.760 0 - AO1P OM -0.635 0 - AO2P OM -0.635 0 - AO5* OS -0.360 0 - O3P OS -0.260 0 - NP P 0.760 0 - NO1P OM -0.635 0 - NO2P OM -0.635 0 - NO5* OS -0.360 0 - AC5* CS2 0.000 1 - AC4* CS1 0.160 2 - AO4* OS -0.360 2 - AC1* CS1 0.200 2 - AN9 NR5* -0.200 3 - AC4 CB 0.200 3 - AN3 NR6 -0.360 4 - AC2 CR61 0.360 4 - AN1 NR6 -0.360 5 - AC6 CB 0.360 5 - AN6 NT -0.830 6 - AH61 H 0.415 6 - AH62 H 0.415 6 - AC5 CB 0.000 7 - AN7 NR5 -0.360 8 - AC8 CR51 0.360 8 - AC2* CS1 0.150 9 - AO2* OS -0.360 9 - AP2* P 0.630 9 - AO6* OM -0.635 9 - AO7* OM -0.635 9 - AO8* OA -0.548 9 - AH8* HO 0.398 9 - AC3* CS1 0.150 10 - AO3* OA -0.548 10 - AH3* HO 0.398 10 - NC5* CS2 0.000 11 - NC4* CS1 0.160 12 - NO4* OS -0.360 12 - NC1* CS1 0.200 12 - NN1 NR6* -0.200 13 - NC6 CR61 0.200 13 - NC2 CR61 0.000 13 - NC3 CB 0.000 13 - NC4 CS2 0.000 13 - NC5 CR61 0.000 13 - NC7 C 0.380 14 - NO7 O -0.380 14 - NN7 NT -0.830 15 - NH71 H 0.415 15 - NH72 H 0.415 15 - NC2* CS1 0.150 16 - NO2* OA -0.548 16 - NH2* HO 0.398 16 - NC3* CS1 0.150 17 - NO3* OA -0.548 17 - NH3* HO 0.398 17 - [ bonds ] - AP AO1P - AP AO2P - AP AO5* - AP O3P - AO5* AC5* - O3P NP - NP NO1P - NP NO2P - NP NO5* - NO5* NC5* - AC5* AC4* - AC4* AO4* - AC4* AC3* - AO4* AC1* - AC1* AN9 - AC1* AC2* - AN9 AC4 - AN9 AC8 - AC4 AN3 - AC4 AC5 - AN3 AC2 - AC2 AN1 - AN1 AC6 - AC6 AN6 - AC6 AC5 - AN6 AH61 - AN6 AH62 - AC5 AN7 - AN7 AC8 - AC2* AO2* - AC2* AC3* - AO2* AP2* - AP2* AO6* - AP2* AO7* - AP2* AO8* - AO8* AH8* - AC3* AO3* - AO3* AH3* - NC5* NC4* - NC4* NO4* - NC4* NC3* - NO4* NC1* - NC1* NN1 - NC1* NC2* - NN1 NC6 - NN1 NC2 - NC6 NC5 - NC2 NC3 - NC3 NC4 - NC3 NC7 - NC4 NC5 - NC7 NO7 - NC7 NN7 - NN7 NH71 - NN7 NH72 - NC2* NO2* - NC2* NC3* - NO2* NH2* - NC3* NO3* - NO3* NH3* - [ impropers ] - AC4* AO4* AC5* AC3* - AC3* AC2* AO3* AC4* - AC2* AO2* AC3* AC1* - AC1* AN9 AO4* AC2* - AN9 AC8 AC4 AC1* - AC4 AN9 AC8 AN7 - AC8 AN9 AC4 AC5 - AN9 AC8 AN7 AC5 - AN9 AC4 AC5 AN7 - AC8 AN7 AC5 AC4 - AC4 AN9 AN3 AC5 - AC5 AC6 AN7 AC4 - AN3 AC4 AC5 AC6 - AC4 AC5 AC6 AN1 - AC5 AC4 AN3 AC2 - AC5 AC6 AN1 AC2 - AC4 AN3 AC2 AN1 - AN3 AC2 AN1 AC6 - AC6 AC5 AN1 AN6 - AN6 AH61 AH62 AC6 - NC4* NO4* NC5* NC3* - NC3* NC2* NO3* NC4* - NC2* NO2* NC3* NC1* - NC1* NN1 NO4* NC2* - NN1 NC6 NC2 NC1* - NC2 NN1 NC6 NC5 - NC6 NN1 NC2 NC3 - NN1 NC6 NC5 NC4 - NN1 NC2 NC3 NC4 - NC6 NC5 NC4 NC3 - NC2 NC3 NC4 NC5 - NC3 NC4 NC2 NC7 - NC7 NO7 NN7 NC3 - NN7 NH71 NH72 NC7 - -[ NDPHN ] - [ atoms ] - AP P 1.020 0 - AO1P OA -0.548 0 - AH1P HO 0.398 0 - AO2P O -0.380 0 - AO5* OS -0.360 0 - O3P OS -0.260 0 - NP P 1.020 0 - NO1P OA -0.548 0 - NH1P HO 0.398 0 - NO2P O -0.380 0 - NO5* OS -0.360 0 - AC5* CS2 0.000 1 - AC4* CS1 0.160 2 - AO4* OS -0.360 2 - AC1* CS1 0.200 2 - AN9 NR5* -0.200 3 - AC4 CB 0.200 3 - AN3 NR6 -0.360 4 - AC2 CR61 0.360 4 - AN1 NR6 -0.360 5 - AC6 CB 0.360 5 - AN6 NT -0.830 6 - AH61 H 0.415 6 - AH62 H 0.415 6 - AC5 CB 0.000 7 - AN7 NR5 -0.360 8 - AC8 CR51 0.360 8 - AC2* CS1 0.150 9 - AO2* OS -0.360 9 - AP2* P 0.890 9 - AO6* O -0.380 9 - AO7* OA -0.548 9 - AH7* HO 0.398 9 - AO8* OA -0.548 9 - AH8* HO 0.398 9 - AC3* CS1 0.150 10 - AO3* OA -0.548 10 - AH3* HO 0.398 10 - NC5* CS2 0.000 11 - NC4* CS1 0.160 12 - NO4* OS -0.360 12 - NC1* CS1 0.200 12 - NN1 NR6* -0.200 13 - NC6 CR61 0.200 13 - NC2 CR61 0.000 13 - NC3 CB 0.000 13 - NC4 CS2 0.000 13 - NC5 CR61 0.000 13 - NC7 C 0.380 14 - NO7 O -0.380 14 - NN7 NT -0.830 15 - NH71 H 0.415 15 - NH72 H 0.415 15 - NC2* CS1 0.150 16 - NO2* OA -0.548 16 - NH2* HO 0.398 16 - NC3* CS1 0.150 17 - NO3* OA -0.548 17 - NH3* HO 0.398 17 - [ bonds ] - AP AO1P - AO1P AH1P - AP AO2P - AP AO5* - AP O3P - AO5* AC5* - O3P NP - NP NO1P - NO1P NH1P - NP NO2P - NP NO5* - NO5* NC5* - AC5* AC4* - AC4* AO4* - AC4* AC3* - AO4* AC1* - AC1* AN9 - AC1* AC2* - AN9 AC4 - AN9 AC8 - AC4 AN3 - AC4 AC5 - AN3 AC2 - AC2 AN1 - AN1 AC6 - AC6 AN6 - AC6 AC5 - AN6 AH61 - AN6 AH62 - AC5 AN7 - AN7 AC8 - AC2* AO2* - AC2* AC3* - AO2* AP2* - AP2* AO6* - AP2* AO7* - AP2* AO8* - AO7* AH7* - AO8* AH8* - AC3* AO3* - AO3* AH3* - NC5* NC4* - NC4* NO4* - NC4* NC3* - NO4* NC1* - NC1* NN1 - NC1* NC2* - NN1 NC6 - NN1 NC2 - NC6 NC5 - NC2 NC3 - NC3 NC4 - NC3 NC7 - NC4 NC5 - NC7 NO7 - NC7 NN7 - NN7 NH71 - NN7 NH72 - NC2* NO2* - NC2* NC3* - NO2* NH2* - NC3* NO3* - NO3* NH3* - [ impropers ] - AC4* AO4* AC5* AC3* - AC3* AC2* AO3* AC4* - AC2* AO2* AC3* AC1* - AC1* AN9 AO4* AC2* - AN9 AC8 AC4 AC1* - AC4 AN9 AC8 AN7 - AC8 AN9 AC4 AC5 - AN9 AC8 AN7 AC5 - AN9 AC4 AC5 AN7 - AC8 AN7 AC5 AC4 - AC4 AN9 AN3 AC5 - AC5 AC6 AN7 AC4 - AN3 AC4 AC5 AC6 - AC4 AC5 AC6 AN1 - AC5 AC4 AN3 AC2 - AC5 AC6 AN1 AC2 - AC4 AN3 AC2 AN1 - AN3 AC2 AN1 AC6 - AC6 AC5 AN1 AN6 - AN6 AH61 AH62 AC6 - NC4* NO4* NC5* NC3* - NC3* NC2* NO3* NC4* - NC2* NO2* NC3* NC1* - NC1* NN1 NO4* NC2* - NN1 NC6 NC2 NC1* - NC2 NN1 NC6 NC5 - NC6 NN1 NC2 NC3 - NN1 NC6 NC5 NC4 - NN1 NC2 NC3 NC4 - NC6 NC5 NC4 NC3 - NC2 NC3 NC4 NC5 - NC3 NC4 NC2 NC7 - NC7 NO7 NN7 NC3 - NN7 NH71 NH72 NC7 - -[ NDPP ] - [ atoms ] - AP P 0.760 0 - AO1P OM -0.635 0 - AO2P OM -0.635 0 - AO5* OS -0.360 0 - O3P OS -0.260 0 - NP P 0.760 0 - NO1P OM -0.635 0 - NO2P OM -0.635 0 - NO5* OS -0.360 0 - AC5* CS2 0.000 1 - AC4* CS1 0.160 2 - AO4* OS -0.360 2 - AC1* CS1 0.200 2 - AN9 NR5* -0.200 3 - AC4 CB 0.200 3 - AN3 NR6 -0.360 4 - AC2 CR61 0.360 4 - AN1 NR6 -0.360 5 - AC6 CB 0.360 5 - AN6 NT -0.830 6 - AH61 H 0.415 6 - AH62 H 0.415 6 - AC5 CB 0.000 7 - AN7 NR5 -0.360 8 - AC8 CR51 0.360 8 - AC2* CS1 0.150 9 - AO2* OS -0.360 9 - AP2* P 0.630 9 - AO6* OM -0.635 9 - AO7* OM -0.635 9 - AO8* OA -0.548 9 - AH8* HO 0.398 9 - AC3* CS1 0.150 10 - AO3* OA -0.548 10 - AH3* HO 0.398 10 - NC5* CS2 0.000 11 - NC4* CS1 0.160 12 - NO4* OS -0.360 12 - NC1* CS1 0.200 12 - NN1 NR6* 0.100 13 - NC6 CR61 0.300 13 - NC2 CR61 0.250 13 - NC3 CB 0.000 13 - NC4 CR61 0.250 13 - NC5 CR61 0.100 13 - NC7 C 0.380 14 - NO7 O -0.380 14 - NN7 NT -0.830 15 - NH71 H 0.415 15 - NH72 H 0.415 15 - NC2* CS1 0.150 16 - NO2* OA -0.548 16 - NH2* HO 0.398 16 - NC3* CS1 0.150 17 - NO3* OA -0.548 17 - NH3* HO 0.398 17 - [ bonds ] - AP AO1P - AP AO2P - AP AO5* - AP O3P - AO5* AC5* - O3P NP - NP NO1P - NP NO2P - NP NO5* - NO5* NC5* - AC5* AC4* - AC4* AO4* - AC4* AC3* - AO4* AC1* - AC1* AN9 - AC1* AC2* - AN9 AC4 - AN9 AC8 - AC4 AN3 - AC4 AC5 - AN3 AC2 - AC2 AN1 - AN1 AC6 - AC6 AN6 - AC6 AC5 - AN6 AH61 - AN6 AH62 - AC5 AN7 - AN7 AC8 - AC2* AO2* - AC2* AC3* - AO2* AP2* - AP2* AO6* - AP2* AO7* - AP2* AO8* - AO8* AH8* - AC3* AO3* - AO3* AH3* - NC5* NC4* - NC4* NO4* - NC4* NC3* - NO4* NC1* - NC1* NN1 - NC1* NC2* - NN1 NC6 - NN1 NC2 - NC6 NC5 - NC2 NC3 - NC3 NC4 - NC3 NC7 - NC4 NC5 - NC7 NO7 - NC7 NN7 - NN7 NH71 - NN7 NH72 - NC2* NO2* - NC2* NC3* - NO2* NH2* - NC3* NO3* - NO3* NH3* - [ impropers ] - AC4* AO4* AC5* AC3* - AC3* AC2* AO3* AC4* - AC2* AO2* AC3* AC1* - AC1* AN9 AO4* AC2* - AN9 AC8 AC4 AC1* - AC4 AN9 AC8 AN7 - AC8 AN9 AC4 AC5 - AN9 AC8 AN7 AC5 - AN9 AC4 AC5 AN7 - AC8 AN7 AC5 AC4 - AC4 AN9 AN3 AC5 - AC5 AC6 AN7 AC4 - AN3 AC4 AC5 AC6 - AC4 AC5 AC6 AN1 - AC5 AC4 AN3 AC2 - AC5 AC6 AN1 AC2 - AC4 AN3 AC2 AN1 - AN3 AC2 AN1 AC6 - AC6 AC5 AN1 AN6 - AN6 AH61 AH62 AC6 - NC4* NO4* NC5* NC3* - NC3* NC2* NO3* NC4* - NC2* NO2* NC3* NC1* - NC1* NN1 NO4* NC2* - NN1 NC6 NC2 NC1* - NC2 NN1 NC6 NC5 - NC6 NN1 NC2 NC3 - NN1 NC6 NC5 NC4 - NN1 NC2 NC3 NC4 - NC6 NC5 NC4 NC3 - NC2 NC3 NC4 NC5 - NC3 NC4 NC2 NC7 - NC7 NO7 NN7 NC3 - NN7 NH71 NH72 NC7 - -[ NH2 ] - [ atoms ] - N NT -0.830 0 - H1 H 0.415 0 - H2 H 0.415 0 - [ bonds ] - -C N - N H1 - N H2 - [ impropers ] - -C H1 H2 N - -C -O N -CA - -[ PDG ] - [ atoms ] - P P 0.630 0 - O1P OM -0.635 0 - O2P OM -0.635 0 - O3P OA -0.548 0 - H3P HO 0.398 0 - O4P OS -0.360 0 - C1 CH2 0.150 0 - C2 CH1 0.150 1 - O2 OA -0.548 1 - H2 HO 0.398 1 - C3 C 0.270 2 - OT1 OM -0.635 2 - OT2 OM -0.635 2 - [ bonds ] - P O1P - P O2P - P O3P - P O4P - O3P H3P - O4P C1 - C1 C2 - C2 O2 - C2 C3 - O2 H2 - C3 OT1 - C3 OT2 - [ impropers ] - C2 C1 C3 O2 - C3 C2 OT2 OT1 - -[ PFN ] - [ atoms ] - FC9A CB 0.000 0 - FC10 CR61 0.000 1 - FC10A CB 0.000 2 - FC1 CR61 0.000 3 - FC2 CR61 0.000 4 - FC3 CB 0.000 5 - FN3 NT -0.830 6 - FH31 H 0.415 6 - FH32 H 0.415 6 - FC4 CR61 0.000 7 - FC4A CB 0.150 8 - FN5 NR6* 0.285 8 - FH5 H 0.415 8 - FC5A CB 0.150 8 - FC6 CR61 0.000 9 - FC7 CB 0.000 10 - FN7 NT -0.830 11 - FH71 H 0.415 11 - FH72 H 0.415 11 - FC8 CR61 0.000 12 - FC9 CR61 0.000 13 - [ bonds ] - FC9A FC10 - FC9A FC5A - FC9A FC9 - FC10 FC10A - FC10A FC1 - FC10A FC4A - FC1 FC2 - FC2 FC3 - FC3 FN3 - FC3 FC4 - FN3 FH31 - FN3 FH32 - FC4 FC4A - FC4A FN5 - FN5 FH5 - FN5 FC5A - FC5A FC6 - FC6 FC7 - FC7 FN7 - FC7 FC8 - FN7 FH71 - FN7 FH72 - FC8 FC9 - [ impropers ] - FC9A FC10 FC10A FC4A - FC10 FC10A FC4A FN5 - FC10A FC4A FN5 FC5A - FC4A FN5 FC5A FC9A - FN5 FC5A FC9A FC10 - FC5A FC9A FC10 FC10A - FN5 FC4A FC5A FH5 - FC10A FC1 FC10 FC4A - FC4A FC4 FN5 FC10A - FC4A FC10A FC1 FC2 - FC10A FC1 FC2 FC3 - FC1 FC2 FC3 FC4 - FC2 FC3 FC4 FC4A - FC3 FC4 FC4A FC10A - FC4 FC4A FC10A FC1 - FC3 FC2 FC4 FN3 - FN3 FH31 FH32 FC3 - FC5A FN5 FC6 FC9A - FC9A FC10 FC9 FC5A - FC5A FC6 FC7 FC8 - FC6 FC7 FC8 FC9 - FC7 FC8 FC9 FC9A - FC8 FC9 FC9A FC5A - FC9 FC9A FC5A FC6 - FC9A FC5A FC6 FC7 - FC7 FC8 FC6 FN7 - FN7 FH71 FH72 FC7 - -[ PHE ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB 0.000 3 - CD1 CR6 -0.140 4 - HD1 HCR 0.140 4 - CD2 CR6 -0.140 5 - HD2 HCR 0.140 5 - CE1 CR6 -0.140 6 - HE1 HCR 0.140 6 - CE2 CR6 -0.140 7 - HE2 HCR 0.140 7 - CZ CR6 -0.140 8 - HZ HCR 0.140 8 - C C 0.380 9 - O O -0.380 9 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD1 - CG CD2 - CD1 HD1 - CD1 CE1 - CD2 HD2 - CD2 CE2 - CE1 HE1 - CE1 CZ - CE2 HE2 - CE2 CZ - CZ HZ - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 CE1 - CD1 CG CD2 CE2 - CG CD1 CE1 CZ - CG CD2 CE2 CZ - CD1 CE1 CZ CE2 - CD2 CE2 CZ CE1 - CD1 HD1 CG CE1 - CD2 HD2 CG CE2 - CE1 HE1 CD1 CZ - CE2 HE2 CD2 CZ - CZ HZ CE1 CE2 - -[ PHL ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB 0.000 3 - CD1 CR6 -0.140 4 - HD1 HCR 0.140 4 - CD2 CR6 -0.140 5 - HD2 HCR 0.140 5 - CE1 CR6 -0.140 6 - HE1 HCR 0.140 6 - CE2 CR6 -0.140 7 - HE2 HCR 0.140 7 - CZ CR6 -0.140 8 - HZ HCR 0.140 8 - CX CH2 0.150 9 - OY OA -0.548 9 - HY HO 0.398 9 - [ bonds ] - N H - N CA - CA CX - CX OY - HY1 OY - -C N - CA CB - CB CG - CG CD1 - CG CD2 - CD1 HD1 - CD1 CE1 - CD2 HD2 - CD2 CE2 - CE1 HE1 - CE1 CZ - CE2 HE2 - CE2 CZ - CZ HZ - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 CE1 - CD1 CG CD2 CE2 - CG CD1 CE1 CZ - CG CD2 CE2 CZ - CD1 CE1 CZ CE2 - CD2 CE2 CZ CE1 - CD1 HD1 CG CE1 - CD2 HD2 CG CE2 - CE1 HE1 CD1 CZ - CE2 HE2 CD2 CZ - CZ HZ CE1 CE2 - -[ PHEU ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB 0.000 3 - CD1 CR61 0.000 4 - CD2 CR61 0.000 5 - CE1 CR61 0.000 6 - CE2 CR61 0.000 7 - CZ CR61 0.000 8 - C C 0.380 9 - O O -0.380 9 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD1 - CG CD2 - CD1 CE1 - CD2 CE2 - CE1 CZ - CE2 CZ - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 CE1 - CD1 CG CD2 CE2 - CG CD1 CE1 CZ - CG CD2 CE2 CZ - CD1 CE1 CZ CE2 - CD2 CE2 CZ CE1 - -[ PMB ] - [ atoms ] - PC8 CH3 0.000 0 - PC5 CB 0.000 1 - PC4 CR61 0.000 2 - PC6 CR61 0.000 3 - PC3 CR61 0.000 4 - PC7 CR61 0.000 5 - PC2 CB 0.000 6 - PC1 CH2 0.000 7 - PO OM -0.600 7 - PHC1 H -0.200 7 - PHC2 H -0.200 7 - [ bonds ] - PC8 PC5 - PC5 PC4 - PC5 PC6 - PC4 PC3 - PC6 PC7 - PC3 PC2 - PC7 PC2 - PC2 PC1 - PC1 PO - PC1 PHC1 - PC1 PHC2 - [ impropers ] - PC5 PC4 PC6 PC8 - PC6 PC5 PC4 PC3 - PC4 PC5 PC6 PC7 - PC5 PC4 PC3 PC2 - PC5 PC6 PC7 PC2 - PC4 PC3 PC2 PC7 - PC6 PC7 PC2 PC3 - PC2 PC3 PC7 PC1 - -[ PMBH ] - [ atoms ] - PC8 CH3 0.000 0 - PC5 CB 0.000 1 - PC4 CR61 0.000 2 - PC6 CR61 0.000 3 - PC3 CR61 0.000 4 - PC7 CR61 0.000 5 - PC2 CB 0.000 6 - PC1 CH2 -0.050 7 - PO OA -0.548 7 - PH HO 0.398 7 - PHC1 H 0.100 7 - PHC2 H 0.100 7 - [ bonds ] - PC8 PC5 - PC5 PC4 - PC5 PC6 - PC4 PC3 - PC6 PC7 - PC3 PC2 - PC7 PC2 - PC2 PC1 - PC1 PO - PO PH - PC1 PHC1 - PC1 PHC2 - [ impropers ] - PC5 PC4 PC6 PC8 - PC6 PC5 PC4 PC3 - PC4 PC5 PC6 PC7 - PC5 PC4 PC3 PC2 - PC5 PC6 PC7 PC2 - PC4 PC3 PC2 PC7 - PC6 PC7 PC2 PC3 - PC2 PC3 PC7 PC1 - -[ PRO ] - [ atoms ] - N N 0.000 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CH2 0.000 3 - CD CH2 0.000 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD - CD N - [ impropers ] - -C -CA N -O - CA N C CB - N -C CA CD - -[ RTOL ] - [ atoms ] - C18 CH3 0.000 0 - C17 CH3 0.000 1 - C1 CB 0.000 2 - C2 CH2 0.000 3 - C3 CH2 0.000 4 - C4 CH2 0.000 5 - C5 CB 0.000 6 - C16 CH3 0.000 7 - C6 CB 0.000 8 - C7 CR61 0.000 9 - C8 CR61 0.000 10 - C9 CB 0.000 11 - C19 CH3 0.000 12 - C10 CR61 0.000 13 - C11 CR61 0.000 14 - C12 CR61 0.000 15 - C13 CB 0.000 16 - C20 CH3 0.000 17 - C14 CR61 0.000 18 - C15 CH2 0.150 19 - O21 OA -0.548 19 - H21 HO 0.398 19 - [ bonds ] - C18 C1 - C17 C1 - C1 C2 - C1 C6 - C2 C3 - C3 C4 - C4 C5 - C5 C16 - C5 C6 - C6 C7 - C7 C8 - C8 C9 - C9 C19 - C9 C10 - C10 C11 - C11 C12 - C12 C13 - C13 C20 - C13 C14 - C14 C15 - C15 O21 - O21 H21 - [ impropers ] - C5 C4 C6 C16 - C6 C1 C7 C5 - C9 C8 C10 C19 - C13 C12 C14 C20 - -[ SAR ] - [ atoms ] - N N 0.000 0 - CN CH3 0.000 1 - CA CH2 0.000 2 - C C 0.380 3 - O O -0.380 3 - [ bonds ] - N CN - N CA - CA C - C O - -C N - [ impropers ] - N -C CA CN - -C -CA N -O - -[ SER ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.150 2 - OG OA -0.548 2 - HG HO 0.398 2 - C C 0.380 3 - O O -0.380 3 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB OG - OG HG - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ SO4 ] - [ atoms ] - S S 0.540 0 - O1 OM -0.635 0 - O2 OM -0.635 0 - O3 OM -0.635 0 - O4 OM -0.635 0 - [ bonds ] - S O1 - S O2 - S O3 - S O4 - -[ TEMP ] - [ atoms ] - O1 O -0.200 0 - N1 NR5* -0.036 0 - C1 CB 0.118 0 - C4 CB 0.118 0 - CA CB 0.000 1 - C3 CR51 0.000 2 - C6 CH3 0.000 3 - C7 CH3 0.000 4 - C8 CH3 0.000 5 - C9 CH3 0.000 6 - C5 C 0.380 7 - O5 O -0.380 7 - [ bonds ] - O1 N1 - N1 C1 - N1 C4 - C1 CA - C1 C6 - C1 C7 - C4 C3 - C4 C8 - C4 C9 - CA C3 - CA C5 - C5 O5 - -C5 O1 - [ impropers ] - N1 C1 C4 O1 - N1 C1 CA C3 - C1 CA C3 C4 - CA C3 C4 N1 - C3 C4 N1 C1 - C4 N1 C1 CA - CA C1 C3 C5 - -C5 -CA O1 -O5 - -[ TFE ] - [ atoms ] - C C 0.590 0 - F1 F -0.200 0 - F2 F -0.200 0 - F3 F -0.200 0 - CH2 CH2 0.260 1 - OA OA -0.550 2 - OH HO 0.300 2 - [ bonds ] - C F1 - C F2 - C F3 - C CH2 - CH2 OA - OA OH - -[ THF ] - [ atoms ] - N1 NR6 -0.360 0 - C2 CB 0.360 0 - NA2 NT -0.830 1 - HA21 H 0.415 1 - HA22 H 0.415 1 - N3 NR6* -0.280 2 - HA3 H 0.280 2 - C4 CB 0.380 3 - OA4 O -0.380 3 - C4A CB 0.000 4 - N5 NR6* -0.280 5 - HA5 H 0.280 5 - C6 CS1 0.000 6 - C7 CS2 0.000 7 - N8 NR6* -0.280 8 - HA8 H 0.280 8 - C8A CB 0.000 9 - C9 CH2 0.000 10 - N10 NR6* -0.280 11 - H10 H 0.280 11 - C14 CB 0.000 12 - C13 CR61 0.000 13 - C15 CR61 0.000 14 - C12 CR61 0.000 15 - C16 CR61 0.000 16 - C11 CB 0.000 17 - C C 0.380 18 - O O -0.380 18 - N N -0.280 19 - H H 0.280 19 - CA CH1 0.000 20 - CB CH2 0.000 21 - CG CH2 0.000 22 - CD C 0.270 23 - OE1 OM -0.635 23 - OE2 OM -0.635 23 - CT C 0.270 24 - O1 OM -0.635 24 - O2 OM -0.635 24 - [ bonds ] - N1 C2 - N1 C8A - C2 NA2 - C2 N3 - NA2 HA21 - NA2 HA22 - N3 HA3 - N3 C4 - C4 OA4 - C4 C4A - C4A N5 - C4A C8A - N5 HA5 - N5 C6 - C6 C7 - C6 C9 - C7 N8 - N8 HA8 - N8 C8A - C9 N10 - N10 H10 - N10 C14 - C14 C13 - C14 C15 - C13 C12 - C15 C16 - C12 C11 - C16 C11 - C11 C - C O - C N - N H - N CA - CA CB - CA CT - CB CG - CG CD - CD OE1 - CD OE2 - CT O1 - CT O2 - [ impropers ] - C2 N1 N3 NA2 - NA2 HA21 HA22 C2 - N3 C2 C4 HA3 - C4 N3 C4A OA4 - N1 C2 N3 C4 - C2 N3 C4 C4A - N3 C4 C4A C8A - C4 C4A C8A N1 - C4A C8A N1 C2 - C8A N1 C2 N3 - C4A C4 N5 C8A - C8A N1 N8 C4A - C4A N5 C6 C7 - N5 C6 C7 N8 - C6 C7 N8 C8A - C7 N8 C8A C4A - N8 C8A C4A N5 - C8A C4A N5 C6 - N5 C4A C6 HA5 - N8 C7 C8A HA8 - C6 N5 C7 C9 - N10 C9 C14 H10 - C14 C13 C15 N10 - C14 C13 C12 C11 - C14 C15 C16 C11 - C13 C14 C15 C16 - C15 C14 C13 C12 - C13 C12 C11 C16 - C15 C16 C11 C12 - C11 C12 C16 C - C C11 N O - N C CA H - CA N CT CB - CD OE1 OE2 CG - CT CA O2 O1 - -[ THR ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH1 0.150 2 - OG1 OA -0.548 2 - HG1 HO 0.398 2 - CG2 CH3 0.000 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB OG1 - CB CG2 - OG1 HG1 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CB OG1 CG2 CA - -[ TMP ] - [ atoms ] - N1 NR6 -0.360 0 - C2 CB 0.360 0 - NA2 NT -0.830 1 - HA21 H 0.415 1 - HA22 H 0.415 1 - N3 NR6 -0.360 2 - C4 CB 0.360 2 - NA4 NT -0.830 3 - HA41 H 0.415 3 - HA42 H 0.415 3 - C5 CB 0.000 4 - C6 CR61 0.000 5 - C7 CH2 0.000 6 - C11 CB 0.000 7 - C12 CR61 0.000 8 - C16 CR61 0.000 9 - C13 CB 0.180 10 - O13 OS -0.360 10 - CM13 CH3 0.180 10 - C15 CB 0.180 11 - O15 OS -0.360 11 - CM15 CH3 0.180 11 - C14 CB 0.180 12 - O14 OS -0.360 12 - CM14 CH3 0.180 12 - [ bonds ] - N1 C2 - N1 C6 - C2 NA2 - C2 N3 - NA2 HA21 - NA2 HA22 - N3 C4 - C4 NA4 - C4 C5 - NA4 HA41 - NA4 HA42 - C5 C6 - C5 C7 - C7 C11 - C11 C12 - C11 C16 - C12 C13 - C16 C15 - C13 O13 - C13 C14 - O13 CM13 - C15 O15 - C15 C14 - O15 CM15 - C14 O14 - O14 CM14 - [ impropers ] - C2 N1 N3 NA2 - NA2 HA21 HA22 C2 - C4 N3 C5 NA4 - NA4 HA41 HA42 C4 - N1 C2 N3 C4 - C2 N3 C4 C5 - N3 C4 C5 C6 - C4 C5 C6 N1 - C5 C6 N1 C2 - C6 N1 C2 N3 - C5 C4 C6 C7 - C11 C12 C16 C7 - C11 C12 C13 C14 - C11 C16 C15 C14 - C12 C13 C14 C15 - C12 C11 C16 C15 - C16 C15 C14 C13 - C16 C11 C12 C13 - C13 C12 O13 C14 - C15 C16 O15 C14 - C14 C13 O14 C15 - -[ TMPH ] - [ atoms ] - N1 NR6* -0.280 0 - HA1 H 0.280 0 - C2 CB 0.000 1 - NA2 NT -0.830 2 - HA21 H 0.415 2 - HA22 H 0.415 2 - N3 NR6 -0.360 3 - C4 CB 0.360 3 - NA4 NT -0.830 4 - HA41 H 0.415 4 - HA42 H 0.415 4 - C5 CB 0.000 5 - C6 CR61 0.000 6 - C7 CH2 0.000 7 - C11 CB 0.000 8 - C12 CR61 0.000 9 - C16 CR61 0.000 10 - C13 CB 0.180 11 - O13 OS -0.360 11 - CM13 CH3 0.180 11 - C15 CB 0.180 12 - O15 OS -0.360 12 - CM15 CH3 0.180 12 - C14 CB 0.180 13 - O14 OS -0.360 13 - CM14 CH3 0.180 13 - [ bonds ] - N1 HA1 - N1 C2 - N1 C6 - C2 NA2 - C2 N3 - NA2 HA21 - NA2 HA22 - N3 C4 - C4 NA4 - C4 C5 - NA4 HA41 - NA4 HA42 - C5 C6 - C5 C7 - C7 C11 - C11 C12 - C11 C16 - C12 C13 - C16 C15 - C13 O13 - C13 C14 - O13 CM13 - C15 O15 - C15 C14 - O15 CM15 - C14 O14 - O14 CM14 - [ impropers ] - N1 C2 C6 HA1 - C2 N1 N3 NA2 - NA2 HA21 HA22 C2 - C4 N3 C5 NA4 - NA4 HA41 HA42 C4 - N1 C2 N3 C4 - C2 N3 C4 C5 - N3 C4 C5 C6 - C4 C5 C6 N1 - C5 C6 N1 C2 - C6 N1 C2 N3 - C5 C4 C6 C7 - C11 C12 C16 C7 - C11 C12 C13 C14 - C11 C16 C15 C14 - C12 C13 C14 C15 - C12 C11 C16 C15 - C16 C15 C14 C13 - C16 C11 C12 C13 - C13 C12 O13 C14 - C15 C16 O15 C14 - C14 C13 O14 C15 - -[ TMPHP ] - [ atoms ] - N1 NR6* -0.360 0 - HA1 H 0.360 0 - C2 CB 0.600 1 - NA2 NT -0.730 1 - HA21 H 0.415 1 - HA22 H 0.415 1 - N3 NR6 -0.360 2 - C4 CB 0.360 2 - NA4 NT -0.830 3 - HA41 H 0.415 3 - HA42 H 0.415 3 - C5 CB 0.100 4 - C6 CR61 0.200 4 - C7 CH2 0.000 5 - C11 CB 0.000 6 - C12 CR61 0.000 7 - C16 CR61 0.000 8 - C13 CB 0.180 9 - O13 OS -0.360 9 - CM13 CH3 0.180 9 - C15 CB 0.180 10 - O15 OS -0.360 10 - CM15 CH3 0.180 10 - C14 CB 0.180 11 - O14 OS -0.360 11 - CM14 CH3 0.180 11 - [ bonds ] - N1 HA1 - N1 C2 - N1 C6 - C2 NA2 - C2 N3 - NA2 HA21 - NA2 HA22 - N3 C4 - C4 NA4 - C4 C5 - NA4 HA41 - NA4 HA42 - C5 C6 - C5 C7 - C7 C11 - C11 C12 - C11 C16 - C12 C13 - C16 C15 - C13 O13 - C13 C14 - O13 CM13 - C15 O15 - C15 C14 - O15 CM15 - C14 O14 - O14 CM14 - [ impropers ] - N1 C2 C6 HA1 - C2 N1 N3 NA2 - NA2 HA21 HA22 C2 - C4 N3 C5 NA4 - NA4 HA41 HA42 C4 - N1 C2 N3 C4 - C2 N3 C4 C5 - N3 C4 C5 C6 - C4 C5 C6 N1 - C5 C6 N1 C2 - C6 N1 C2 N3 - C5 C4 C6 C7 - C11 C12 C16 C7 - C11 C12 C13 C14 - C11 C16 C15 C14 - C12 C13 C14 C15 - C12 C11 C16 C15 - C16 C15 C14 C13 - C16 C11 C12 C13 - C13 C12 O13 C14 - C15 C16 O15 C14 - C14 C13 O14 C15 - -[ TN2 ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB 0.000 3 - CD2 CR6 -0.140 4 - HD2 HCR 0.140 4 - CD1 CR6 -0.450 5 - HD1 HCR 0.280 5 - CE1 CR6 -0.110 5 - NE1 N 0.880 5 - OE2 O -0.600 5 - OE3 O -0.600 5 - CZ CB 0.700 5 - OH OA -0.760 5 - CE2 CR6 -0.490 5 - HE2 HCR 0.150 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD1 - CG CD2 - CD1 HD1 - CD1 CE1 - CD2 HD2 - CD2 CE2 - CE1 NE1 - NE1 OE2 - NE1 OE3 - CE1 CZ - CE2 HE2 - CE2 CZ - CZ OH - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 CE1 - CD1 CG CD2 CE2 - CG CD1 CE1 CZ - CG CD2 CE2 CZ - CD1 CE1 CZ CE2 - CD2 CE2 CZ CE1 - CZ CE1 CE2 OH - CD1 HD1 CG CE1 - CD2 HD2 CG CE2 - CE2 HE2 CD2 CZ - CE1 NE1 CD1 CZ - CZ CE1 NE1 OE2 - CD1 CE1 NE2 OE3 - -[ TRP ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB -0.140 3 - CD1 CR5 -0.140 3 - HD1 HCR 0.140 3 - CD2 CB 0.000 3 - NE1 NR5* -0.050 3 - HE1 H 0.190 3 - CE2 CB 0.000 4 - CE3 CR6 -0.140 5 - HE3 HCR 0.140 5 - CZ2 CR6 -0.140 6 - HZ2 HCR 0.140 6 - CZ3 CR6 -0.140 7 - HZ3 HCR 0.140 7 - CH2 CR6 -0.140 8 - HH2 HCR 0.140 8 - C C 0.380 9 - O O -0.380 9 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD1 - CG CD2 - CD1 HD1 - CD1 NE1 - CD2 CE2 - CD2 CE3 - NE1 HE1 - NE1 CE2 - CE2 CZ2 - CE3 HE3 - CE3 CZ3 - CZ2 HZ2 - CZ2 CH2 - CZ3 HZ3 - CZ3 CH2 - CH2 HH2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 NE1 - CD1 CG CD2 CE2 - CG CD1 NE1 CE2 - CG CD2 CE2 NE1 - CD1 NE1 CE2 CD2 - NE1 CD1 CE2 HE1 - CD2 CE2 CE3 CG - CE2 CD2 CZ2 NE1 - CE3 CD2 CE2 CZ2 - CD2 CE2 CZ2 CH2 - CE2 CD2 CE3 CZ3 - CE2 CZ2 CH2 CZ3 - CD2 CE3 CZ3 CH2 - CE3 CZ3 CH2 CZ2 - CD1 HD1 NE1 CG - CE3 HE3 CD2 CZ3 - CZ3 HZ3 CE3 CH2 - CZ2 HZ2 CE2 CH2 - CH2 HH2 CZ2 CZ3 - -[ TRPU ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB -0.140 3 - CD1 CR51 0.000 3 - CD2 CB 0.000 3 - NE1 NR5* -0.050 3 - HE1 H 0.190 3 - CE2 CB 0.000 4 - CE3 CR61 0.000 5 - CZ2 CR61 0.000 6 - CZ3 CR61 0.000 7 - CH2 CR61 0.000 8 - C C 0.380 9 - O O -0.380 9 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD1 - CG CD2 - CD1 NE1 - CD2 CE2 - CD2 CE3 - NE1 HE1 - NE1 CE2 - CE2 CZ2 - CE3 CZ3 - CZ2 CH2 - CZ3 CH2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 NE1 - CD1 CG CD2 CE2 - CG CD1 NE1 CE2 - CG CD2 CE2 NE1 - CD1 NE1 CE2 CD2 - NE1 CD1 CE2 HE1 - CD2 CE2 CE3 CG - CE2 CD2 CZ2 NE1 - CE3 CD2 CE2 CZ2 - CD2 CE2 CZ2 CH2 - CE2 CD2 CE3 CZ3 - CE2 CZ2 CH2 CZ3 - CD2 CE3 CZ3 CH2 - CE3 CZ3 CH2 CZ2 - -[ TYR ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB 0.000 3 - CD1 CR6 -0.140 4 - HD1 HCR 0.140 4 - CD2 CR6 -0.140 5 - HD2 HCR 0.140 5 - CE1 CR6 -0.140 6 - HE1 HCR 0.140 6 - CE2 CR6 -0.140 7 - HE2 HCR 0.140 7 - CZ CB 0.150 8 - OH OA -0.548 8 - HH HO 0.398 8 - C C 0.380 9 - O O -0.380 9 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD1 - CG CD2 - CD1 HD1 - CD1 CE1 - CD2 HD2 - CD2 CE2 - CE1 HE1 - CE1 CZ - CE2 HE2 - CE2 CZ - CZ OH - OH HH - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 CE1 - CD1 CG CD2 CE2 - CG CD1 CE1 CZ - CG CD2 CE2 CZ - CD1 CE1 CZ CE2 - CD2 CE2 CZ CE1 - CZ CE1 CE2 OH - CD1 HD1 CG CE1 - CD2 HD2 CG CE2 - CE1 HE1 CD1 CZ - CE2 HE2 CD2 CZ - -[ TYRU ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH2 0.000 2 - CG CB 0.000 3 - CD1 CR61 0.000 4 - CD2 CR61 0.000 5 - CE1 CR61 0.000 6 - CE2 CR61 0.000 7 - CZ CB 0.150 8 - OH OA -0.548 8 - HH HO 0.398 8 - C C 0.380 9 - O O -0.380 9 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG - CG CD1 - CG CD2 - CD1 CE1 - CD2 CE2 - CE1 CZ - CE2 CZ - CZ OH - OH HH - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 CE1 - CD1 CG CD2 CE2 - CG CD1 CE1 CZ - CG CD2 CE2 CZ - CD1 CE1 CZ CE2 - CD2 CE2 CZ CE1 - CZ CE1 CE2 OH - -[ URA ] - [ atoms ] - P P 0.990 0 - O1P OM -0.635 0 - O2P OM -0.635 0 - O5* OS -0.360 0 - C5* CS2 0.000 1 - C4* CS1 0.160 2 - O4* OS -0.360 2 - C1* CS1 0.200 2 - N1 NR6* -0.200 3 - C6 CR61 0.200 3 - C2 CB 0.380 4 - O2 O -0.380 4 - N3 NR6* -0.280 5 - H3 H 0.280 5 - C4 CB 0.380 6 - O4 O -0.380 6 - C5 CR61 0.000 7 - C2* CS1 0.150 8 - O2* OA -0.548 8 - H2* HO 0.398 8 - C3* CS1 0.000 9 - O3* OS -0.360 10 - [ bonds ] - P O1P - P O2P - P O5* - O5* C5* - C5* C4* - C4* O4* - C4* C3* - O4* C1* - C1* N1 - C1* O2* - N1 C6 - N1 C2 - C6 C5 - C2 O2 - C2 N3 - N3 H3 - N3 C4 - C4 O4 - C4 C5 - C2* O2* - C2* C3* - O2* H2* - C3* O3* - -O3* P - [ impropers ] - C4* O4* C5* C3* - C3* C2* O3* C4* - C1* N1 O4* C2* - N1 C6 C2 C1* - C2 N1 C6 C5 - C6 N1 C2 N3 - N1 C6 C5 C4 - N1 C2 N3 C4 - C6 C5 C4 N3 - C2 N3 C4 C5 - C2 N3 N1 O2 - N3 C4 C2 H3 - C4 C5 N3 O4 - C2* O2* C3* C1* - -[ VAL ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA CH1 0.000 1 - CB CH1 0.000 2 - CG1 CH3 0.000 3 - CG2 CH3 0.000 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA C - C O - -C N - CA CB - CB CG1 - CB CG2 - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CB CG2 CG1 CA - -[ ZN ] - [ atoms ] - ZN ZN 2.000 0 diff --git a/share/top/gmx.ff/aminoacids.vsd b/share/top/gmx.ff/aminoacids.vsd deleted file mode 100644 index 615089e9be..0000000000 --- a/share/top/gmx.ff/aminoacids.vsd +++ /dev/null @@ -1,173 +0,0 @@ -; no CH3 groups - ffgmx is a united atom forcefield -[ NH3 ] - NL C MNH3 - NL CB MNH3 - NL CHE MNH3 - NL CH1 MNH3 - NL CH2 MNH3 -[ NH2 ] - NT planar - NZ planar - NL C MNH3 - NL CB MNH3 - NL CHE MNH3 - NL CH1 MNH3 - NL CH2 MNH3 - -; Data for generating dummy aromatic rings. -; Actually we dont need all these bonds and angles, -; but by specifying them here it is easier to improve -; the dummy generation code later. -[ PHE ] - CG CD1 0.139 - CG CD2 0.139 - CD1 CE1 0.139 - CD2 CE2 0.139 - CE1 CZ 0.139 - CE2 CZ 0.139 - CD1 HD1 0.108 - CD2 HD2 0.108 - CE1 HE1 0.108 - CE2 HE2 0.108 - CZ HZ 0.108 - CG CD1 CE1 120.0 - CD1 CE1 CZ 120.0 - CE1 CZ CE2 120.0 - CZ CE2 CD2 120.0 - CE2 CD2 CG 120.0 - CD2 CG CD1 120.0 - CG CD1 HD1 120.0 - CG CD2 HD2 120.0 - HD1 CD1 CE1 120.0 - CD1 CE1 HE1 120.0 - HE1 CE1 CZ 120.0 - CE1 CZ HZ 120.0 - HZ CZ CE2 120.0 - CZ CE2 HE2 120.0 - HE2 CE2 CD2 120.0 - HD2 CD2 CG 120.0 - -[ TYR ] - CG CD1 0.139 - CG CD2 0.139 - CD1 CE1 0.139 - CD2 CE2 0.139 - CE1 CZ 0.139 - CE2 CZ 0.139 - CD1 HD1 0.108 - CD2 HD2 0.108 - CE1 HE1 0.108 - CE2 HE2 0.108 - CZ OH 0.136 - OH HH 0.100 - CG CD1 CE1 120.0 - CD1 CE1 CZ 120.0 - CE1 CZ CE2 120.0 - CZ CE2 CD2 120.0 - CE2 CD2 CG 120.0 - CD2 CG CD1 120.0 - CG CD1 HD1 120.0 - CG CD2 HD2 120.0 - HD1 CD1 CE1 120.0 - CD1 CE1 HE1 120.0 - HE1 CE1 CZ 120.0 - CE1 CZ OH 120.0 - CZ OH HH 109.5 - OH CZ CE2 120.0 - CZ CE2 HE2 120.0 - HE2 CE2 CD2 120.0 - HD2 CD2 CG 120.0 - -[ TRP ] - CB CG 0.153 - CG CD1 0.139 - CD1 NE1 0.133 - NE1 CE2 0.133 - CE2 CD2 0.139 - CD2 CG 0.139 - CE2 CZ2 0.139 - CZ2 CH2 0.139 - CH2 CZ3 0.139 - CZ3 CE3 0.139 - CE3 CD2 0.139 - CD1 HD1 0.108 - NE1 HE1 0.100 - CE3 HE3 0.108 - CZ2 HZ2 0.108 - CZ3 HZ3 0.108 - CH2 HH2 0.108 - CB CG CD1 126.0 - CB CG CD2 126.0 - CG CD1 NE1 108.0 - CD1 NE1 CE2 108.0 - NE1 CE2 CD2 108.0 - CE2 CD2 CG 108.0 - CD2 CG CD1 108.0 - NE1 CE2 CZ2 132.0 - CE2 CZ2 CH2 120.0 - CZ2 CH2 CZ3 120.0 - CH2 CZ3 CE3 120.0 - CZ3 CE3 CD2 120.0 - CE3 CD2 CG 132.0 - CE2 CD2 CE3 120.0 - CD2 CE2 CZ2 120.0 - CG CD1 HD1 126.0 - HD1 CD1 NE1 126.0 - CD1 NE1 HE1 126.0 - HE1 NE1 CE2 126.0 - CZ3 CE3 HE3 120.0 - HE3 CE3 CD2 120.0 - CE2 CZ2 HZ2 120.0 - HZ2 CZ2 CH2 120.0 - CH2 CZ3 HZ3 120.0 - HZ3 CZ3 CE3 120.0 - CZ2 CH2 HH2 120.0 - HH2 CH2 CZ3 120.0 - -[ HISA ] - CG ND1 0.133 - ND1 CE1 0.133 - CE1 NE2 0.133 - NE2 CD2 0.133 - CD2 CG 0.133 - ND1 HD1 0.100 - CG ND1 CE1 108.0 - ND1 CE1 NE2 108.0 - CE1 NE2 CD2 108.0 - NE2 CD2 CG 108.0 - CD2 CG ND1 108.0 - CG ND1 HD1 126.0 - HD1 ND1 CE1 126.0 - -[ HISB ] - CG ND1 0.133 - ND1 CE1 0.133 - CE1 NE2 0.133 - NE2 CD2 0.133 - CD2 CG 0.133 - NE2 HE2 0.100 - CG ND1 CE1 108.0 - ND1 CE1 NE2 108.0 - CE1 NE2 CD2 108.0 - NE2 CD2 CG 108.0 - CD2 CG ND1 108.0 - CE1 NE2 HE2 126.0 - HE2 NE2 CD2 126.0 - -[ HISH ] - CG ND1 0.133 - ND1 CE1 0.133 - CE1 NE2 0.133 - NE2 CD2 0.133 - CD2 CG 0.133 - ND1 HD1 0.100 - NE2 HE2 0.100 - CG ND1 CE1 108.0 - ND1 CE1 NE2 108.0 - CE1 NE2 CD2 108.0 - NE2 CD2 CG 108.0 - CD2 CG ND1 108.0 - CG ND1 HD1 126.0 - HD1 ND1 CE1 126.0 - CE1 NE2 HE2 126.0 - HE2 NE2 CD2 126.0 diff --git a/share/top/gmx.ff/atomtypes.atp b/share/top/gmx.ff/atomtypes.atp deleted file mode 100644 index 2e06aee382..0000000000 --- a/share/top/gmx.ff/atomtypes.atp +++ /dev/null @@ -1,53 +0,0 @@ - O 15.99940 ; CARBONYL OXYGEN (C=O) - OM 15.99940 ; CARBOXYL OXYGEN (CO-) - OA 15.99940 ; HYDROXYL OXYGEN (OH) - OW 15.99940 ; WATER OXYGEN - N 14.00670 ; PEPTIDE NITROGEN (N OR NH) - NT 14.00670 ; TERMINAL NITROGEN (NH2) - NL 14.00670 ; TERMINAL NITROGEN (NH3) - NR5 14.00670 ; AROMATIC N (5-RING,2 BONDS) - NR5* 14.00670 ; AROMATIC N (5-RING,3 BONDS) - NP 14.00670 ; PORPHYRIN NITROGEN - C 12.01100 ; BARE CARBON (PEPTIDE,C=O,C-N) - CH1 13.01900 ; ALIPHATIC CH-GROUP - CH2 14.02700 ; ALIPHATIC CH2-GROUP - CH3 15.03500 ; ALIPHATIC CH3-GROUP - CR51 13.01900 ; AROMATIC CH-GROUP (5-RING), united - CR61 13.01900 ; AROMATIC CH-GROUP (6-RING), united - CB 12.01100 ; BARE CARBON (5-,6-RING) - H 1.00800 ; HYDROGEN BONDED TO NITROGEN - HO 1.00800 ; HYDROXYL HYDROGEN - HW 1.00800 ; WATER HYDROGEN - HS 1.00800 ; HYDROGEN BONDED TO SULFUR - S 32.06000 ; SULFUR - FE 55.84700 ; IRON - ZN 65.37000 ; ZINC - NZ 14.00670 ; ARG NH (NH2) - NE 14.00670 ; ARG NE (NH) - P 30.97380 ; PHOSPHOR - OS 15.99940 ; SUGAR OR ESTER OXYGEN - CS1 13.01900 ; SUGAR CH-GROUP - NR6 14.00670 ; AROMATIC N (6-RING,2 BONDS) - NR6* 14.00670 ; AROMATIC N (6-RING,3 BONDS) - CS2 14.02700 ; SUGAR CH2-GROUP - SI 28.08000 ; SILICON - NA 22.98980 ; SODIUM (1+) - K 39.10000 ; POTASSIUM (1+) (proefschrift Straatsma) - CL 35.45300 ; CHLORINE (1-) - CA 40.08000 ; CALCIUM (2+) - MG 24.30500 ; MAGNESIUM (2+) - F 18.99840 ; FLUORINE (COV. BOUND) - CP2 14.02700 ; ALIPHATIC CH2-GROUP USING Ryckaert- - CP3 15.03500 ; ALIPHATIC CH3-GROUP USING Ryckaert- - CR5 12.01100 ; AROMATIC CH-GROUP (5-RING)+H - CR6 12.01100 ; AROMATIC C- bonded to H (6-RING)+H - HCR 1.00800 ; H attached to aromatic C (5 or 6 ri - OWT3 15.99940 ; TIP3P WATER OXYGEN - OWT4 15.99940 ; TIP4P WATER OXYGEN - SD 32.06000 ; DMSO Sulphur - OD 15.99940 ; DMSO Oxygen - CD 15.03500 ; DMSO Carbon - CHE 12.01100 ; HEME RING CARBON - MNH3 0 ; Dummy mass in rigid tetraedrical NH3 group - MW 0 ; Dummy mass in rigid tyrosine rings - IW 0 ; Dummy particle in TIP4P etc. diff --git a/share/top/gmx.ff/decane.itp b/share/top/gmx.ff/decane.itp deleted file mode 100644 index d48d23ef5f..0000000000 --- a/share/top/gmx.ff/decane.itp +++ /dev/null @@ -1,49 +0,0 @@ -[ moleculetype ] -; Name nrexcl -C10 3 - -[ atoms ] -; nr type resnr residu atom cgnr charge -1 CP3 1 C10 C1 1 0.0 -2 CP2 1 C10 C2 2 0.0 -3 CP2 1 C10 C3 3 0.0 -4 CP2 1 C10 C4 4 0.0 -5 CP2 1 C10 C5 5 0.0 -6 CP2 1 C10 C6 6 0.0 -7 CP2 1 C10 C7 7 0.0 -8 CP2 1 C10 C8 8 0.0 -9 CP2 1 C10 C9 9 0.0 -10 CP3 1 C10 C10 10 0.0 - -[ bonds ] -; i j -1 2 -2 3 -3 4 -4 5 -5 6 -6 7 -7 8 -8 9 -9 10 - -[ angles ] -; i j k -1 2 3 -2 3 4 -3 4 5 -4 5 6 -5 6 7 -6 7 8 -7 8 9 -8 9 10 - -[ dihedrals ] -; i j k l type -1 2 3 4 3 -2 3 4 5 3 -3 4 5 6 3 -4 5 6 7 3 -5 6 7 8 3 -6 7 8 9 3 -7 8 9 10 3 diff --git a/share/top/gmx.ff/decane50.gro b/share/top/gmx.ff/decane50.gro deleted file mode 100644 index 6eadaf4805..0000000000 --- a/share/top/gmx.ff/decane50.gro +++ /dev/null @@ -1,503 +0,0 @@ -Oil - 500 - 1C10 C1 1 0.369 0.263 0.248 0.0000 0.0000 0.0000 - 1C10 C2 2 0.494 0.184 0.281 0.0000 0.0000 0.0000 - 1C10 C3 3 0.613 0.271 0.242 0.0000 0.0000 0.0000 - 1C10 C4 4 0.742 0.198 0.274 0.0000 0.0000 0.0000 - 1C10 C5 5 0.859 0.286 0.234 0.0000 0.0000 0.0000 - 1C10 C6 6 0.989 0.214 0.266 0.0000 0.0000 0.0000 - 1C10 C7 7 1.106 0.303 0.225 0.0000 0.0000 0.0000 - 1C10 C8 8 1.232 0.227 0.258 0.0000 0.0000 0.0000 - 1C10 C9 9 1.355 0.306 0.218 0.0000 0.0000 0.0000 - 1C10 C10 10 1.469 0.213 0.251 0.0000 0.0000 0.0000 - 2C10 C1 11 0.369 0.250 0.763 0.0000 0.0000 0.0000 - 2C10 C2 12 0.495 0.227 0.680 0.0000 0.0000 0.0000 - 2C10 C3 13 0.614 0.255 0.771 0.0000 0.0000 0.0000 - 2C10 C4 14 0.744 0.232 0.695 0.0000 0.0000 0.0000 - 2C10 C5 15 0.862 0.261 0.787 0.0000 0.0000 0.0000 - 2C10 C6 16 0.993 0.239 0.712 0.0000 0.0000 0.0000 - 2C10 C7 17 1.112 0.268 0.802 0.0000 0.0000 0.0000 - 2C10 C8 18 1.242 0.244 0.727 0.0000 0.0000 0.0000 - 2C10 C9 19 1.361 0.274 0.817 0.0000 0.0000 0.0000 - 2C10 C10 20 1.491 0.241 0.744 0.0000 0.0000 0.0000 - 3C10 C1 21 0.370 0.249 1.237 0.0000 0.0000 0.0000 - 3C10 C2 22 0.495 0.273 1.320 0.0000 0.0000 0.0000 - 3C10 C3 23 0.614 0.245 1.229 0.0000 0.0000 0.0000 - 3C10 C4 24 0.744 0.268 1.305 0.0000 0.0000 0.0000 - 3C10 C5 25 0.863 0.238 1.214 0.0000 0.0000 0.0000 - 3C10 C6 26 0.993 0.262 1.289 0.0000 0.0000 0.0000 - 3C10 C7 27 1.113 0.231 1.200 0.0000 0.0000 0.0000 - 3C10 C8 28 1.245 0.257 1.272 0.0000 0.0000 0.0000 - 3C10 C9 29 1.360 0.223 1.177 0.0000 0.0000 0.0000 - 3C10 C10 30 1.495 0.263 1.235 0.0000 0.0000 0.0000 - 4C10 C1 31 0.369 0.261 1.744 0.0000 0.0000 0.0000 - 4C10 C2 32 0.495 0.201 1.806 0.0000 0.0000 0.0000 - 4C10 C3 33 0.613 0.265 1.736 0.0000 0.0000 0.0000 - 4C10 C4 34 0.743 0.211 1.793 0.0000 0.0000 0.0000 - 4C10 C5 35 0.861 0.277 1.721 0.0000 0.0000 0.0000 - 4C10 C6 36 0.991 0.223 1.779 0.0000 0.0000 0.0000 - 4C10 C7 37 1.109 0.287 1.706 0.0000 0.0000 0.0000 - 4C10 C8 38 1.237 0.233 1.767 0.0000 0.0000 0.0000 - 4C10 C9 39 1.358 0.297 1.702 0.0000 0.0000 0.0000 - 4C10 C10 40 1.479 0.239 1.774 0.0000 0.0000 0.0000 - 5C10 C1 41 0.369 0.238 2.254 0.0000 0.0000 0.0000 - 5C10 C2 42 0.495 0.315 2.217 0.0000 0.0000 0.0000 - 5C10 C3 43 0.613 0.229 2.258 0.0000 0.0000 0.0000 - 5C10 C4 44 0.743 0.302 2.224 0.0000 0.0000 0.0000 - 5C10 C5 45 0.861 0.215 2.266 0.0000 0.0000 0.0000 - 5C10 C6 46 0.990 0.288 2.232 0.0000 0.0000 0.0000 - 5C10 C7 47 1.107 0.201 2.275 0.0000 0.0000 0.0000 - 5C10 C8 48 1.240 0.266 2.243 0.0000 0.0000 0.0000 - 5C10 C9 49 1.346 0.168 2.291 0.0000 0.0000 0.0000 - 5C10 C10 50 1.485 0.218 2.257 0.0000 0.0000 0.0000 - 6C10 C1 51 0.369 0.738 0.248 0.0000 0.0000 0.0000 - 6C10 C2 52 0.495 0.824 0.248 0.0000 0.0000 0.0000 - 6C10 C3 53 0.614 0.728 0.249 0.0000 0.0000 0.0000 - 6C10 C4 54 0.744 0.807 0.249 0.0000 0.0000 0.0000 - 6C10 C5 55 0.862 0.711 0.250 0.0000 0.0000 0.0000 - 6C10 C6 56 0.992 0.790 0.250 0.0000 0.0000 0.0000 - 6C10 C7 57 1.111 0.695 0.253 0.0000 0.0000 0.0000 - 6C10 C8 58 1.242 0.773 0.250 0.0000 0.0000 0.0000 - 6C10 C9 59 1.360 0.678 0.251 0.0000 0.0000 0.0000 - 6C10 C10 60 1.489 0.758 0.235 0.0000 0.0000 0.0000 - 7C10 C1 61 0.369 0.756 0.739 0.0000 0.0000 0.0000 - 7C10 C2 62 0.494 0.742 0.823 0.0000 0.0000 0.0000 - 7C10 C3 63 0.613 0.754 0.729 0.0000 0.0000 0.0000 - 7C10 C4 64 0.742 0.743 0.807 0.0000 0.0000 0.0000 - 7C10 C5 65 0.859 0.756 0.711 0.0000 0.0000 0.0000 - 7C10 C6 66 0.989 0.745 0.789 0.0000 0.0000 0.0000 - 7C10 C7 67 1.106 0.756 0.693 0.0000 0.0000 0.0000 - 7C10 C8 68 1.233 0.745 0.776 0.0000 0.0000 0.0000 - 7C10 C9 69 1.354 0.753 0.685 0.0000 0.0000 0.0000 - 7C10 C10 70 1.474 0.750 0.778 0.0000 0.0000 0.0000 - 8C10 C1 71 0.369 0.763 1.252 0.0000 0.0000 0.0000 - 8C10 C2 72 0.495 0.677 1.256 0.0000 0.0000 0.0000 - 8C10 C3 73 0.614 0.772 1.250 0.0000 0.0000 0.0000 - 8C10 C4 74 0.744 0.693 1.255 0.0000 0.0000 0.0000 - 8C10 C5 75 0.862 0.789 1.248 0.0000 0.0000 0.0000 - 8C10 C6 76 0.993 0.711 1.254 0.0000 0.0000 0.0000 - 8C10 C7 77 1.112 0.805 1.245 0.0000 0.0000 0.0000 - 8C10 C8 78 1.241 0.725 1.246 0.0000 0.0000 0.0000 - 8C10 C9 79 1.359 0.816 1.213 0.0000 0.0000 0.0000 - 8C10 C10 80 1.487 0.732 1.207 0.0000 0.0000 0.0000 - 9C10 C1 81 0.369 0.741 1.742 0.0000 0.0000 0.0000 - 9C10 C2 82 0.494 0.816 1.784 0.0000 0.0000 0.0000 - 9C10 C3 83 0.613 0.731 1.739 0.0000 0.0000 0.0000 - 9C10 C4 84 0.742 0.801 1.776 0.0000 0.0000 0.0000 - 9C10 C5 85 0.859 0.715 1.731 0.0000 0.0000 0.0000 - 9C10 C6 86 0.988 0.786 1.767 0.0000 0.0000 0.0000 - 9C10 C7 87 1.105 0.698 1.725 0.0000 0.0000 0.0000 - 9C10 C8 88 1.231 0.773 1.764 0.0000 0.0000 0.0000 - 9C10 C9 89 1.352 0.684 1.742 0.0000 0.0000 0.0000 - 9C10 C10 90 1.471 0.768 1.783 0.0000 0.0000 0.0000 - 10C10 C1 91 0.369 0.756 2.261 0.0000 0.0000 0.0000 - 10C10 C2 92 0.495 0.703 2.193 0.0000 0.0000 0.0000 - 10C10 C3 93 0.613 0.763 2.268 0.0000 0.0000 0.0000 - 10C10 C4 94 0.743 0.714 2.205 0.0000 0.0000 0.0000 - 10C10 C5 95 0.860 0.775 2.280 0.0000 0.0000 0.0000 - 10C10 C6 96 0.990 0.726 2.219 0.0000 0.0000 0.0000 - 10C10 C7 97 1.106 0.784 2.299 0.0000 0.0000 0.0000 - 10C10 C8 98 1.236 0.729 2.244 0.0000 0.0000 0.0000 - 10C10 C9 99 1.350 0.775 2.333 0.0000 0.0000 0.0000 - 10C10 C10 100 1.476 0.723 2.267 0.0000 0.0000 0.0000 - 11C10 C1 101 0.369 1.238 0.256 0.0000 0.0000 0.0000 - 11C10 C2 102 0.495 1.307 0.205 0.0000 0.0000 0.0000 - 11C10 C3 103 0.614 1.231 0.262 0.0000 0.0000 0.0000 - 11C10 C4 104 0.743 1.296 0.217 0.0000 0.0000 0.0000 - 11C10 C5 105 0.861 1.217 0.272 0.0000 0.0000 0.0000 - 11C10 C6 106 0.991 1.281 0.228 0.0000 0.0000 0.0000 - 11C10 C7 107 1.109 1.201 0.282 0.0000 0.0000 0.0000 - 11C10 C8 108 1.238 1.269 0.239 0.0000 0.0000 0.0000 - 11C10 C9 109 1.360 1.195 0.291 0.0000 0.0000 0.0000 - 11C10 C10 110 1.480 1.282 0.255 0.0000 0.0000 0.0000 - 12C10 C1 111 0.369 1.260 0.742 0.0000 0.0000 0.0000 - 12C10 C2 112 0.495 1.205 0.806 0.0000 0.0000 0.0000 - 12C10 C3 113 0.614 1.264 0.733 0.0000 0.0000 0.0000 - 12C10 C4 114 0.745 1.215 0.795 0.0000 0.0000 0.0000 - 12C10 C5 115 0.863 1.275 0.719 0.0000 0.0000 0.0000 - 12C10 C6 116 0.994 1.226 0.781 0.0000 0.0000 0.0000 - 12C10 C7 117 1.113 1.284 0.706 0.0000 0.0000 0.0000 - 12C10 C8 118 1.245 1.232 0.763 0.0000 0.0000 0.0000 - 12C10 C9 119 1.363 1.289 0.683 0.0000 0.0000 0.0000 - 12C10 C10 120 1.496 1.230 0.730 0.0000 0.0000 0.0000 - 13C10 C1 121 0.369 1.247 1.264 0.0000 0.0000 0.0000 - 13C10 C2 122 0.494 1.245 1.178 0.0000 0.0000 0.0000 - 13C10 C3 123 0.613 1.250 1.273 0.0000 0.0000 0.0000 - 13C10 C4 124 0.743 1.247 1.193 0.0000 0.0000 0.0000 - 13C10 C5 125 0.861 1.251 1.289 0.0000 0.0000 0.0000 - 13C10 C6 126 0.990 1.248 1.209 0.0000 0.0000 0.0000 - 13C10 C7 127 1.107 1.254 1.306 0.0000 0.0000 0.0000 - 13C10 C8 128 1.237 1.249 1.227 0.0000 0.0000 0.0000 - 13C10 C9 129 1.352 1.255 1.326 0.0000 0.0000 0.0000 - 13C10 C10 130 1.482 1.236 1.250 0.0000 0.0000 0.0000 - 14C10 C1 131 0.369 1.261 1.742 0.0000 0.0000 0.0000 - 14C10 C2 132 0.495 1.207 1.808 0.0000 0.0000 0.0000 - 14C10 C3 133 0.614 1.265 1.732 0.0000 0.0000 0.0000 - 14C10 C4 134 0.743 1.217 1.796 0.0000 0.0000 0.0000 - 14C10 C5 135 0.861 1.275 1.719 0.0000 0.0000 0.0000 - 14C10 C6 136 0.991 1.227 1.784 0.0000 0.0000 0.0000 - 14C10 C7 137 1.110 1.282 1.706 0.0000 0.0000 0.0000 - 14C10 C8 138 1.239 1.230 1.768 0.0000 0.0000 0.0000 - 14C10 C9 139 1.354 1.273 1.678 0.0000 0.0000 0.0000 - 14C10 C10 140 1.484 1.213 1.727 0.0000 0.0000 0.0000 - 15C10 C1 141 0.369 1.249 2.264 0.0000 0.0000 0.0000 - 15C10 C2 142 0.495 1.248 2.179 0.0000 0.0000 0.0000 - 15C10 C3 143 0.614 1.249 2.273 0.0000 0.0000 0.0000 - 15C10 C4 144 0.744 1.248 2.194 0.0000 0.0000 0.0000 - 15C10 C5 145 0.863 1.250 2.289 0.0000 0.0000 0.0000 - 15C10 C6 146 0.994 1.249 2.210 0.0000 0.0000 0.0000 - 15C10 C7 147 1.113 1.251 2.306 0.0000 0.0000 0.0000 - 15C10 C8 148 1.244 1.252 2.228 0.0000 0.0000 0.0000 - 15C10 C9 149 1.361 1.254 2.326 0.0000 0.0000 0.0000 - 15C10 C10 150 1.494 1.260 2.251 0.0000 0.0000 0.0000 - 16C10 C1 151 0.369 1.762 0.256 0.0000 0.0000 0.0000 - 16C10 C2 152 0.494 1.681 0.228 0.0000 0.0000 0.0000 - 16C10 C3 153 0.613 1.771 0.258 0.0000 0.0000 0.0000 - 16C10 C4 154 0.743 1.696 0.233 0.0000 0.0000 0.0000 - 16C10 C5 155 0.860 1.787 0.264 0.0000 0.0000 0.0000 - 16C10 C6 156 0.991 1.714 0.237 0.0000 0.0000 0.0000 - 16C10 C7 157 1.107 1.807 0.269 0.0000 0.0000 0.0000 - 16C10 C8 158 1.236 1.736 0.233 0.0000 0.0000 0.0000 - 16C10 C9 159 1.358 1.823 0.261 0.0000 0.0000 0.0000 - 16C10 C10 160 1.478 1.745 0.208 0.0000 0.0000 0.0000 - 17C10 C1 161 0.369 1.762 0.753 0.0000 0.0000 0.0000 - 17C10 C2 162 0.495 1.676 0.745 0.0000 0.0000 0.0000 - 17C10 C3 163 0.614 1.771 0.753 0.0000 0.0000 0.0000 - 17C10 C4 164 0.744 1.693 0.746 0.0000 0.0000 0.0000 - 17C10 C5 165 0.862 1.789 0.754 0.0000 0.0000 0.0000 - 17C10 C6 166 0.992 1.710 0.747 0.0000 0.0000 0.0000 - 17C10 C7 167 1.114 1.802 0.752 0.0000 0.0000 0.0000 - 17C10 C8 168 1.242 1.720 0.746 0.0000 0.0000 0.0000 - 17C10 C9 169 1.363 1.812 0.740 0.0000 0.0000 0.0000 - 17C10 C10 170 1.495 1.735 0.742 0.0000 0.0000 0.0000 - 18C10 C1 171 0.369 1.740 1.242 0.0000 0.0000 0.0000 - 18C10 C2 172 0.495 1.812 1.286 0.0000 0.0000 0.0000 - 18C10 C3 173 0.614 1.731 1.238 0.0000 0.0000 0.0000 - 18C10 C4 174 0.744 1.799 1.278 0.0000 0.0000 0.0000 - 18C10 C5 175 0.862 1.715 1.230 0.0000 0.0000 0.0000 - 18C10 C6 176 0.992 1.784 1.269 0.0000 0.0000 0.0000 - 18C10 C7 177 1.111 1.699 1.224 0.0000 0.0000 0.0000 - 18C10 C8 178 1.240 1.770 1.261 0.0000 0.0000 0.0000 - 18C10 C9 179 1.362 1.690 1.216 0.0000 0.0000 0.0000 - 18C10 C10 180 1.485 1.775 1.247 0.0000 0.0000 0.0000 - 19C10 C1 181 0.369 1.754 1.737 0.0000 0.0000 0.0000 - 19C10 C2 182 0.495 1.741 1.820 0.0000 0.0000 0.0000 - 19C10 C3 183 0.614 1.754 1.727 0.0000 0.0000 0.0000 - 19C10 C4 184 0.744 1.743 1.805 0.0000 0.0000 0.0000 - 19C10 C5 185 0.863 1.755 1.711 0.0000 0.0000 0.0000 - 19C10 C6 186 0.993 1.744 1.789 0.0000 0.0000 0.0000 - 19C10 C7 187 1.112 1.754 1.694 0.0000 0.0000 0.0000 - 19C10 C8 188 1.244 1.750 1.772 0.0000 0.0000 0.0000 - 19C10 C9 189 1.362 1.765 1.676 0.0000 0.0000 0.0000 - 19C10 C10 190 1.490 1.794 1.754 0.0000 0.0000 0.0000 - 20C10 C1 191 0.369 1.753 2.265 0.0000 0.0000 0.0000 - 20C10 C2 192 0.494 1.722 2.185 0.0000 0.0000 0.0000 - 20C10 C3 193 0.614 1.757 2.273 0.0000 0.0000 0.0000 - 20C10 C4 194 0.743 1.729 2.197 0.0000 0.0000 0.0000 - 20C10 C5 195 0.862 1.763 2.286 0.0000 0.0000 0.0000 - 20C10 C6 196 0.991 1.736 2.210 0.0000 0.0000 0.0000 - 20C10 C7 197 1.108 1.767 2.302 0.0000 0.0000 0.0000 - 20C10 C8 198 1.243 1.737 2.238 0.0000 0.0000 0.0000 - 20C10 C9 199 1.348 1.771 2.344 0.0000 0.0000 0.0000 - 20C10 C10 200 1.491 1.752 2.295 0.0000 0.0000 0.0000 - 21C10 C1 201 0.369 2.245 0.238 0.0000 0.0000 0.0000 - 21C10 C2 202 0.495 2.297 0.307 0.0000 0.0000 0.0000 - 21C10 C3 203 0.613 2.237 0.232 0.0000 0.0000 0.0000 - 21C10 C4 204 0.743 2.286 0.294 0.0000 0.0000 0.0000 - 21C10 C5 205 0.860 2.225 0.218 0.0000 0.0000 0.0000 - 21C10 C6 206 0.991 2.274 0.279 0.0000 0.0000 0.0000 - 21C10 C7 207 1.109 2.214 0.204 0.0000 0.0000 0.0000 - 21C10 C8 208 1.236 2.264 0.271 0.0000 0.0000 0.0000 - 21C10 C9 209 1.362 2.207 0.208 0.0000 0.0000 0.0000 - 21C10 C10 210 1.477 2.251 0.297 0.0000 0.0000 0.0000 - 22C10 C1 211 0.369 2.245 0.739 0.0000 0.0000 0.0000 - 22C10 C2 212 0.495 2.306 0.799 0.0000 0.0000 0.0000 - 22C10 C3 213 0.613 2.236 0.735 0.0000 0.0000 0.0000 - 22C10 C4 214 0.743 2.293 0.788 0.0000 0.0000 0.0000 - 22C10 C5 215 0.861 2.221 0.723 0.0000 0.0000 0.0000 - 22C10 C6 216 0.991 2.279 0.777 0.0000 0.0000 0.0000 - 22C10 C7 217 1.108 2.207 0.711 0.0000 0.0000 0.0000 - 22C10 C8 218 1.237 2.266 0.765 0.0000 0.0000 0.0000 - 22C10 C9 219 1.357 2.203 0.696 0.0000 0.0000 0.0000 - 22C10 C10 220 1.480 2.276 0.749 0.0000 0.0000 0.0000 - 23C10 C1 221 0.369 2.263 1.246 0.0000 0.0000 0.0000 - 23C10 C2 222 0.495 2.186 1.282 0.0000 0.0000 0.0000 - 23C10 C3 223 0.614 2.271 1.242 0.0000 0.0000 0.0000 - 23C10 C4 224 0.744 2.200 1.275 0.0000 0.0000 0.0000 - 23C10 C5 225 0.863 2.286 1.234 0.0000 0.0000 0.0000 - 23C10 C6 226 0.994 2.215 1.267 0.0000 0.0000 0.0000 - 23C10 C7 227 1.113 2.300 1.225 0.0000 0.0000 0.0000 - 23C10 C8 228 1.244 2.228 1.256 0.0000 0.0000 0.0000 - 23C10 C9 229 1.364 2.310 1.209 0.0000 0.0000 0.0000 - 23C10 C10 230 1.493 2.234 1.237 0.0000 0.0000 0.0000 - 24C10 C1 231 0.369 2.249 1.762 0.0000 0.0000 0.0000 - 24C10 C2 232 0.495 2.237 1.677 0.0000 0.0000 0.0000 - 24C10 C3 233 0.614 2.252 1.772 0.0000 0.0000 0.0000 - 24C10 C4 234 0.744 2.240 1.694 0.0000 0.0000 0.0000 - 24C10 C5 235 0.862 2.256 1.789 0.0000 0.0000 0.0000 - 24C10 C6 236 0.992 2.244 1.711 0.0000 0.0000 0.0000 - 24C10 C7 237 1.111 2.260 1.806 0.0000 0.0000 0.0000 - 24C10 C8 238 1.240 2.247 1.727 0.0000 0.0000 0.0000 - 24C10 C9 239 1.359 2.263 1.821 0.0000 0.0000 0.0000 - 24C10 C10 240 1.487 2.244 1.740 0.0000 0.0000 0.0000 - 25C10 C1 241 0.370 2.250 2.261 0.0000 0.0000 0.0000 - 25C10 C2 242 0.495 2.238 2.177 0.0000 0.0000 0.0000 - 25C10 C3 243 0.614 2.252 2.271 0.0000 0.0000 0.0000 - 25C10 C4 244 0.744 2.241 2.193 0.0000 0.0000 0.0000 - 25C10 C5 245 0.863 2.254 2.289 0.0000 0.0000 0.0000 - 25C10 C6 246 0.994 2.245 2.211 0.0000 0.0000 0.0000 - 25C10 C7 247 1.113 2.259 2.306 0.0000 0.0000 0.0000 - 25C10 C8 248 1.245 2.258 2.229 0.0000 0.0000 0.0000 - 25C10 C9 249 1.363 2.267 2.325 0.0000 0.0000 0.0000 - 25C10 C10 250 1.497 2.270 2.250 0.0000 0.0000 0.0000 - 26C10 C1 251 0.042 0.242 0.240 0.0000 0.0000 0.0000 - 26C10 C2 252 4.505 0.271 0.321 0.0000 0.0000 0.0000 - 26C10 C3 253 4.386 0.242 0.231 0.0000 0.0000 0.0000 - 26C10 C4 254 4.256 0.267 0.305 0.0000 0.0000 0.0000 - 26C10 C5 255 4.138 0.237 0.214 0.0000 0.0000 0.0000 - 26C10 C6 256 4.007 0.263 0.288 0.0000 0.0000 0.0000 - 26C10 C7 257 3.889 0.230 0.196 0.0000 0.0000 0.0000 - 26C10 C8 258 3.756 0.266 0.262 0.0000 0.0000 0.0000 - 26C10 C9 259 3.641 0.230 0.167 0.0000 0.0000 0.0000 - 26C10 C10 260 3.508 0.287 0.217 0.0000 0.0000 0.0000 - 27C10 C1 261 0.042 0.259 0.739 0.0000 0.0000 0.0000 - 27C10 C2 262 4.505 0.191 0.792 0.0000 0.0000 0.0000 - 27C10 C3 263 4.386 0.268 0.736 0.0000 0.0000 0.0000 - 27C10 C4 264 4.256 0.204 0.783 0.0000 0.0000 0.0000 - 27C10 C5 265 4.137 0.281 0.726 0.0000 0.0000 0.0000 - 27C10 C6 266 4.006 0.217 0.772 0.0000 0.0000 0.0000 - 27C10 C7 267 3.886 0.296 0.720 0.0000 0.0000 0.0000 - 27C10 C8 268 3.756 0.232 0.769 0.0000 0.0000 0.0000 - 27C10 C9 269 3.636 0.320 0.732 0.0000 0.0000 0.0000 - 27C10 C10 270 3.503 0.257 0.777 0.0000 0.0000 0.0000 - 28C10 C1 271 0.042 0.256 1.261 0.0000 0.0000 0.0000 - 28C10 C2 272 4.506 0.229 1.180 0.0000 0.0000 0.0000 - 28C10 C3 273 4.388 0.258 1.271 0.0000 0.0000 0.0000 - 28C10 C4 274 4.258 0.234 1.196 0.0000 0.0000 0.0000 - 28C10 C5 275 4.141 0.262 1.289 0.0000 0.0000 0.0000 - 28C10 C6 276 4.013 0.239 1.210 0.0000 0.0000 0.0000 - 28C10 C7 277 3.890 0.261 1.298 0.0000 0.0000 0.0000 - 28C10 C8 278 3.769 0.238 1.209 0.0000 0.0000 0.0000 - 28C10 C9 279 3.644 0.247 1.294 0.0000 0.0000 0.0000 - 28C10 C10 280 3.521 0.239 1.205 0.0000 0.0000 0.0000 - 29C10 C1 281 0.042 0.238 1.747 0.0000 0.0000 0.0000 - 29C10 C2 282 4.505 0.313 1.789 0.0000 0.0000 0.0000 - 29C10 C3 283 4.387 0.231 1.740 0.0000 0.0000 0.0000 - 29C10 C4 284 4.257 0.299 1.780 0.0000 0.0000 0.0000 - 29C10 C5 285 4.138 0.217 1.731 0.0000 0.0000 0.0000 - 29C10 C6 286 4.008 0.286 1.770 0.0000 0.0000 0.0000 - 29C10 C7 287 3.890 0.202 1.722 0.0000 0.0000 0.0000 - 29C10 C8 288 3.757 0.265 1.763 0.0000 0.0000 0.0000 - 29C10 C9 289 3.645 0.170 1.721 0.0000 0.0000 0.0000 - 29C10 C10 290 3.507 0.219 1.764 0.0000 0.0000 0.0000 - 30C10 C1 291 0.041 0.244 2.240 0.0000 0.0000 0.0000 - 30C10 C2 292 4.505 0.283 2.316 0.0000 0.0000 0.0000 - 30C10 C3 293 4.386 0.239 2.231 0.0000 0.0000 0.0000 - 30C10 C4 294 4.256 0.276 2.301 0.0000 0.0000 0.0000 - 30C10 C5 295 4.139 0.231 2.215 0.0000 0.0000 0.0000 - 30C10 C6 296 4.008 0.270 2.284 0.0000 0.0000 0.0000 - 30C10 C7 297 3.890 0.222 2.200 0.0000 0.0000 0.0000 - 30C10 C8 298 3.761 0.262 2.270 0.0000 0.0000 0.0000 - 30C10 C9 299 3.642 0.205 2.195 0.0000 0.0000 0.0000 - 30C10 C10 300 3.516 0.253 2.265 0.0000 0.0000 0.0000 - 31C10 C1 301 0.042 0.763 0.250 0.0000 0.0000 0.0000 - 31C10 C2 302 4.505 0.679 0.233 0.0000 0.0000 0.0000 - 31C10 C3 303 4.386 0.771 0.253 0.0000 0.0000 0.0000 - 31C10 C4 304 4.256 0.694 0.237 0.0000 0.0000 0.0000 - 31C10 C5 305 4.139 0.788 0.257 0.0000 0.0000 0.0000 - 31C10 C6 306 4.008 0.711 0.243 0.0000 0.0000 0.0000 - 31C10 C7 307 3.890 0.806 0.261 0.0000 0.0000 0.0000 - 31C10 C8 308 3.760 0.728 0.251 0.0000 0.0000 0.0000 - 31C10 C9 309 3.641 0.822 0.266 0.0000 0.0000 0.0000 - 31C10 C10 310 3.515 0.736 0.263 0.0000 0.0000 0.0000 - 32C10 C1 311 0.042 0.738 0.749 0.0000 0.0000 0.0000 - 32C10 C2 312 4.505 0.814 0.787 0.0000 0.0000 0.0000 - 32C10 C3 313 4.386 0.730 0.741 0.0000 0.0000 0.0000 - 32C10 C4 314 4.256 0.800 0.778 0.0000 0.0000 0.0000 - 32C10 C5 315 4.138 0.716 0.732 0.0000 0.0000 0.0000 - 32C10 C6 316 4.008 0.786 0.769 0.0000 0.0000 0.0000 - 32C10 C7 317 3.890 0.703 0.721 0.0000 0.0000 0.0000 - 32C10 C8 318 3.758 0.769 0.761 0.0000 0.0000 0.0000 - 32C10 C9 319 3.644 0.681 0.710 0.0000 0.0000 0.0000 - 32C10 C10 320 3.510 0.725 0.767 0.0000 0.0000 0.0000 - 33C10 C1 321 0.042 0.736 1.248 0.0000 0.0000 0.0000 - 33C10 C2 322 4.505 0.816 1.279 0.0000 0.0000 0.0000 - 33C10 C3 323 4.386 0.729 1.243 0.0000 0.0000 0.0000 - 33C10 C4 324 4.256 0.803 1.273 0.0000 0.0000 0.0000 - 33C10 C5 325 4.137 0.715 1.235 0.0000 0.0000 0.0000 - 33C10 C6 326 4.006 0.787 1.267 0.0000 0.0000 0.0000 - 33C10 C7 327 3.888 0.699 1.227 0.0000 0.0000 0.0000 - 33C10 C8 328 3.753 0.760 1.263 0.0000 0.0000 0.0000 - 33C10 C9 329 3.644 0.662 1.216 0.0000 0.0000 0.0000 - 33C10 C10 330 3.502 0.703 1.252 0.0000 0.0000 0.0000 - 34C10 C1 331 0.042 0.739 1.752 0.0000 0.0000 0.0000 - 34C10 C2 332 4.505 0.824 1.758 0.0000 0.0000 0.0000 - 34C10 C3 333 4.387 0.729 1.749 0.0000 0.0000 0.0000 - 34C10 C4 334 4.257 0.808 1.756 0.0000 0.0000 0.0000 - 34C10 C5 335 4.139 0.712 1.747 0.0000 0.0000 0.0000 - 34C10 C6 336 4.010 0.792 1.753 0.0000 0.0000 0.0000 - 34C10 C7 337 3.893 0.694 1.747 0.0000 0.0000 0.0000 - 34C10 C8 338 3.761 0.769 1.747 0.0000 0.0000 0.0000 - 34C10 C9 339 3.654 0.663 1.745 0.0000 0.0000 0.0000 - 34C10 C10 340 3.518 0.724 1.722 0.0000 0.0000 0.0000 - 35C10 C1 341 0.042 0.754 2.261 0.0000 0.0000 0.0000 - 35C10 C2 342 4.506 0.741 2.176 0.0000 0.0000 0.0000 - 35C10 C3 343 4.388 0.755 2.271 0.0000 0.0000 0.0000 - 35C10 C4 344 4.258 0.742 2.193 0.0000 0.0000 0.0000 - 35C10 C5 345 4.141 0.756 2.289 0.0000 0.0000 0.0000 - 35C10 C6 346 4.013 0.739 2.208 0.0000 0.0000 0.0000 - 35C10 C7 347 3.893 0.761 2.299 0.0000 0.0000 0.0000 - 35C10 C8 348 3.766 0.742 2.217 0.0000 0.0000 0.0000 - 35C10 C9 349 3.654 0.806 2.298 0.0000 0.0000 0.0000 - 35C10 C10 350 3.520 0.775 2.235 0.0000 0.0000 0.0000 - 36C10 C1 351 0.041 1.245 0.240 0.0000 0.0000 0.0000 - 36C10 C2 352 4.505 1.276 0.319 0.0000 0.0000 0.0000 - 36C10 C3 353 4.386 1.241 0.231 0.0000 0.0000 0.0000 - 36C10 C4 354 4.255 1.270 0.304 0.0000 0.0000 0.0000 - 36C10 C5 355 4.137 1.235 0.214 0.0000 0.0000 0.0000 - 36C10 C6 356 4.006 1.264 0.287 0.0000 0.0000 0.0000 - 36C10 C7 357 3.887 1.230 0.197 0.0000 0.0000 0.0000 - 36C10 C8 358 3.755 1.257 0.269 0.0000 0.0000 0.0000 - 36C10 C9 359 3.638 1.224 0.177 0.0000 0.0000 0.0000 - 36C10 C10 360 3.504 1.252 0.244 0.0000 0.0000 0.0000 - 37C10 C1 361 0.041 1.245 0.739 0.0000 0.0000 0.0000 - 37C10 C2 362 4.505 1.257 0.824 0.0000 0.0000 0.0000 - 37C10 C3 363 4.386 1.246 0.729 0.0000 0.0000 0.0000 - 37C10 C4 364 4.255 1.257 0.807 0.0000 0.0000 0.0000 - 37C10 C5 365 4.137 1.245 0.711 0.0000 0.0000 0.0000 - 37C10 C6 366 4.006 1.255 0.789 0.0000 0.0000 0.0000 - 37C10 C7 367 3.886 1.244 0.695 0.0000 0.0000 0.0000 - 37C10 C8 368 3.755 1.254 0.773 0.0000 0.0000 0.0000 - 37C10 C9 369 3.636 1.240 0.678 0.0000 0.0000 0.0000 - 37C10 C10 370 3.504 1.250 0.753 0.0000 0.0000 0.0000 - 38C10 C1 371 0.042 1.256 1.239 0.0000 0.0000 0.0000 - 38C10 C2 372 4.506 1.204 1.307 0.0000 0.0000 0.0000 - 38C10 C3 373 4.387 1.263 1.233 0.0000 0.0000 0.0000 - 38C10 C4 374 4.258 1.213 1.295 0.0000 0.0000 0.0000 - 38C10 C5 375 4.141 1.274 1.220 0.0000 0.0000 0.0000 - 38C10 C6 376 4.011 1.224 1.282 0.0000 0.0000 0.0000 - 38C10 C7 377 3.896 1.287 1.205 0.0000 0.0000 0.0000 - 38C10 C8 378 3.764 1.244 1.265 0.0000 0.0000 0.0000 - 38C10 C9 379 3.658 1.314 1.182 0.0000 0.0000 0.0000 - 38C10 C10 380 3.523 1.285 1.243 0.0000 0.0000 0.0000 - 39C10 C1 381 0.042 1.240 1.743 0.0000 0.0000 0.0000 - 39C10 C2 382 4.505 1.294 1.809 0.0000 0.0000 0.0000 - 39C10 C3 383 4.387 1.236 1.734 0.0000 0.0000 0.0000 - 39C10 C4 384 4.257 1.285 1.796 0.0000 0.0000 0.0000 - 39C10 C5 385 4.139 1.226 1.720 0.0000 0.0000 0.0000 - 39C10 C6 386 4.009 1.274 1.784 0.0000 0.0000 0.0000 - 39C10 C7 387 3.891 1.219 1.704 0.0000 0.0000 0.0000 - 39C10 C8 388 3.759 1.269 1.762 0.0000 0.0000 0.0000 - 39C10 C9 389 3.651 1.235 1.660 0.0000 0.0000 0.0000 - 39C10 C10 390 3.514 1.277 1.711 0.0000 0.0000 0.0000 - 40C10 C1 391 0.042 1.244 2.239 0.0000 0.0000 0.0000 - 40C10 C2 392 4.505 1.269 2.321 0.0000 0.0000 0.0000 - 40C10 C3 393 4.387 1.243 2.230 0.0000 0.0000 0.0000 - 40C10 C4 394 4.257 1.265 2.306 0.0000 0.0000 0.0000 - 40C10 C5 395 4.139 1.238 2.213 0.0000 0.0000 0.0000 - 40C10 C6 396 4.008 1.260 2.288 0.0000 0.0000 0.0000 - 40C10 C7 397 3.890 1.232 2.196 0.0000 0.0000 0.0000 - 40C10 C8 398 3.760 1.259 2.269 0.0000 0.0000 0.0000 - 40C10 C9 399 3.641 1.235 2.177 0.0000 0.0000 0.0000 - 40C10 C10 400 3.517 1.290 2.246 0.0000 0.0000 0.0000 - 41C10 C1 401 0.042 1.744 0.261 0.0000 0.0000 0.0000 - 41C10 C2 402 4.505 1.796 0.193 0.0000 0.0000 0.0000 - 41C10 C3 403 4.386 1.738 0.269 0.0000 0.0000 0.0000 - 41C10 C4 404 4.256 1.784 0.205 0.0000 0.0000 0.0000 - 41C10 C5 405 4.138 1.727 0.283 0.0000 0.0000 0.0000 - 41C10 C6 406 4.009 1.772 0.215 0.0000 0.0000 0.0000 - 41C10 C7 407 3.885 1.725 0.291 0.0000 0.0000 0.0000 - 41C10 C8 408 3.760 1.768 0.216 0.0000 0.0000 0.0000 - 41C10 C9 409 3.636 1.742 0.302 0.0000 0.0000 0.0000 - 41C10 C10 410 3.505 1.761 0.226 0.0000 0.0000 0.0000 - 42C10 C1 411 0.042 1.741 0.758 0.0000 0.0000 0.0000 - 42C10 C2 412 4.505 1.811 0.709 0.0000 0.0000 0.0000 - 42C10 C3 413 4.387 1.733 0.763 0.0000 0.0000 0.0000 - 42C10 C4 414 4.256 1.798 0.717 0.0000 0.0000 0.0000 - 42C10 C5 415 4.139 1.718 0.772 0.0000 0.0000 0.0000 - 42C10 C6 416 4.008 1.783 0.727 0.0000 0.0000 0.0000 - 42C10 C7 417 3.891 1.702 0.780 0.0000 0.0000 0.0000 - 42C10 C8 418 3.760 1.767 0.738 0.0000 0.0000 0.0000 - 42C10 C9 419 3.644 1.686 0.795 0.0000 0.0000 0.0000 - 42C10 C10 420 3.516 1.763 0.768 0.0000 0.0000 0.0000 - 43C10 C1 421 0.041 1.759 1.242 0.0000 0.0000 0.0000 - 43C10 C2 422 4.505 1.688 1.291 0.0000 0.0000 0.0000 - 43C10 C3 423 4.386 1.767 1.237 0.0000 0.0000 0.0000 - 43C10 C4 424 4.255 1.702 1.282 0.0000 0.0000 0.0000 - 43C10 C5 425 4.137 1.782 1.227 0.0000 0.0000 0.0000 - 43C10 C6 426 4.005 1.718 1.272 0.0000 0.0000 0.0000 - 43C10 C7 427 3.886 1.796 1.218 0.0000 0.0000 0.0000 - 43C10 C8 428 3.754 1.733 1.264 0.0000 0.0000 0.0000 - 43C10 C9 429 3.634 1.811 1.210 0.0000 0.0000 0.0000 - 43C10 C10 430 3.502 1.747 1.255 0.0000 0.0000 0.0000 - 44C10 C1 431 0.041 1.760 1.744 0.0000 0.0000 0.0000 - 44C10 C2 432 4.504 1.684 1.782 0.0000 0.0000 0.0000 - 44C10 C3 433 4.386 1.769 1.739 0.0000 0.0000 0.0000 - 44C10 C4 434 4.255 1.699 1.774 0.0000 0.0000 0.0000 - 44C10 C5 435 4.137 1.785 1.732 0.0000 0.0000 0.0000 - 44C10 C6 436 4.006 1.715 1.768 0.0000 0.0000 0.0000 - 44C10 C7 437 3.887 1.800 1.726 0.0000 0.0000 0.0000 - 44C10 C8 438 3.755 1.730 1.761 0.0000 0.0000 0.0000 - 44C10 C9 439 3.636 1.816 1.719 0.0000 0.0000 0.0000 - 44C10 C10 440 3.505 1.746 1.753 0.0000 0.0000 0.0000 - 45C10 C1 441 0.042 1.740 2.242 0.0000 0.0000 0.0000 - 45C10 C2 442 4.506 1.798 2.305 0.0000 0.0000 0.0000 - 45C10 C3 443 4.387 1.735 2.234 0.0000 0.0000 0.0000 - 45C10 C4 444 4.258 1.788 2.294 0.0000 0.0000 0.0000 - 45C10 C5 445 4.140 1.725 2.222 0.0000 0.0000 0.0000 - 45C10 C6 446 4.012 1.780 2.283 0.0000 0.0000 0.0000 - 45C10 C7 447 3.896 1.712 2.211 0.0000 0.0000 0.0000 - 45C10 C8 448 3.763 1.763 2.259 0.0000 0.0000 0.0000 - 45C10 C9 449 3.661 1.683 2.175 0.0000 0.0000 0.0000 - 45C10 C10 450 3.526 1.743 2.181 0.0000 0.0000 0.0000 - 46C10 C1 451 0.041 2.239 0.254 0.0000 0.0000 0.0000 - 46C10 C2 452 4.505 2.324 0.253 0.0000 0.0000 0.0000 - 46C10 C3 453 4.386 2.229 0.251 0.0000 0.0000 0.0000 - 46C10 C4 454 4.255 2.307 0.252 0.0000 0.0000 0.0000 - 46C10 C5 455 4.137 2.211 0.250 0.0000 0.0000 0.0000 - 46C10 C6 456 4.006 2.289 0.252 0.0000 0.0000 0.0000 - 46C10 C7 457 3.886 2.196 0.246 0.0000 0.0000 0.0000 - 46C10 C8 458 3.756 2.276 0.249 0.0000 0.0000 0.0000 - 46C10 C9 459 3.635 2.184 0.231 0.0000 0.0000 0.0000 - 46C10 C10 460 3.504 2.262 0.243 0.0000 0.0000 0.0000 - 47C10 C1 461 0.042 2.240 0.758 0.0000 0.0000 0.0000 - 47C10 C2 462 4.505 2.317 0.722 0.0000 0.0000 0.0000 - 47C10 C3 463 4.386 2.230 0.759 0.0000 0.0000 0.0000 - 47C10 C4 464 4.255 2.302 0.728 0.0000 0.0000 0.0000 - 47C10 C5 465 4.137 2.214 0.766 0.0000 0.0000 0.0000 - 47C10 C6 466 4.006 2.286 0.734 0.0000 0.0000 0.0000 - 47C10 C7 467 3.886 2.199 0.771 0.0000 0.0000 0.0000 - 47C10 C8 468 3.755 2.271 0.739 0.0000 0.0000 0.0000 - 47C10 C9 469 3.635 2.186 0.778 0.0000 0.0000 0.0000 - 47C10 C10 470 3.504 2.259 0.744 0.0000 0.0000 0.0000 - 48C10 C1 471 0.041 2.249 1.262 0.0000 0.0000 0.0000 - 48C10 C2 472 4.505 2.272 1.179 0.0000 0.0000 0.0000 - 48C10 C3 473 4.386 2.245 1.271 0.0000 0.0000 0.0000 - 48C10 C4 474 4.256 2.266 1.195 0.0000 0.0000 0.0000 - 48C10 C5 475 4.138 2.240 1.287 0.0000 0.0000 0.0000 - 48C10 C6 476 4.008 2.261 1.211 0.0000 0.0000 0.0000 - 48C10 C7 477 3.890 2.234 1.304 0.0000 0.0000 0.0000 - 48C10 C8 478 3.760 2.256 1.227 0.0000 0.0000 0.0000 - 48C10 C9 479 3.641 2.232 1.319 0.0000 0.0000 0.0000 - 48C10 C10 480 3.514 2.259 1.241 0.0000 0.0000 0.0000 - 49C10 C1 481 0.042 2.260 1.756 0.0000 0.0000 0.0000 - 49C10 C2 482 4.505 2.203 1.692 0.0000 0.0000 0.0000 - 49C10 C3 483 4.387 2.265 1.765 0.0000 0.0000 0.0000 - 49C10 C4 484 4.256 2.214 1.705 0.0000 0.0000 0.0000 - 49C10 C5 485 4.138 2.275 1.780 0.0000 0.0000 0.0000 - 49C10 C6 486 4.008 2.224 1.719 0.0000 0.0000 0.0000 - 49C10 C7 487 3.890 2.283 1.795 0.0000 0.0000 0.0000 - 49C10 C8 488 3.758 2.238 1.734 0.0000 0.0000 0.0000 - 49C10 C9 489 3.644 2.301 1.814 0.0000 0.0000 0.0000 - 49C10 C10 490 3.512 2.283 1.740 0.0000 0.0000 0.0000 - 50C10 C1 491 0.041 2.246 2.261 0.0000 0.0000 0.0000 - 50C10 C2 492 4.505 2.290 2.188 0.0000 0.0000 0.0000 - 50C10 C3 493 4.386 2.240 2.269 0.0000 0.0000 0.0000 - 50C10 C4 494 4.256 2.281 2.202 0.0000 0.0000 0.0000 - 50C10 C5 495 4.137 2.230 2.284 0.0000 0.0000 0.0000 - 50C10 C6 496 4.007 2.270 2.217 0.0000 0.0000 0.0000 - 50C10 C7 497 3.888 2.220 2.298 0.0000 0.0000 0.0000 - 50C10 C8 498 3.757 2.261 2.230 0.0000 0.0000 0.0000 - 50C10 C9 499 3.637 2.211 2.310 0.0000 0.0000 0.0000 - 50C10 C10 500 3.509 2.256 2.239 0.0000 0.0000 0.0000 - diff --git a/share/top/gmx.ff/dlg.itp b/share/top/gmx.ff/dlg.itp deleted file mode 100644 index c18343a46f..0000000000 --- a/share/top/gmx.ff/dlg.itp +++ /dev/null @@ -1,208 +0,0 @@ -; topology for 1,2-dilauroyl-sn-glycerol. Peter Tieleman, April 2 1995 - -[ moleculetype ] -;name nrexcl -DLG 3 - -[ atoms ] -; nr type resnr residu atom cgnr charge ; total charge - 1 CH2 1 DLG C1 1 0.1500 ; 0.15 - 2 OA 1 DLG OA2 1 -0.5480 ; -0.4 - 3 HO 1 DLG HO3 1 0.3980 ; 0 - 4 CH1 1 DLG C4 2 0.1000 ; 0.10 - 5 OS 1 DLG OS5 2 -0.1800 ; -0.08 - 6 C 1 DLG C6 2 0.2700 ; 0.19 - 7 O 1 DLG O7 2 -0.1900 ; 0 - 8 CP2 1 DLG C8 3 0 - 9 CP2 1 DLG C9 4 0 - 10 CP2 1 DLG C10 5 0 - 11 CP2 1 DLG C11 6 0 - 12 CP2 1 DLG C12 7 0 - 13 CP2 1 DLG C13 8 0 - 14 CP2 1 DLG C14 9 0 - 15 CP2 1 DLG C15 10 0 - 16 CP2 1 DLG C16 11 0 - 17 CP2 1 DLG C17 12 0 - 18 CP3 1 DLG C18 13 0 - 19 CH2 1 DLG C19 14 0.1000 - 20 OS 1 DLG OS2 14 -0.1800 - 21 C 1 DLG C21 14 0.2700 - 22 O 1 DLG O22 14 -0.1900 - 23 CP2 1 DLG C23 15 0 - 24 CP2 1 DLG C24 16 0 - 25 CP2 1 DLG C25 17 0 - 26 CP2 1 DLG C26 18 0 - 27 CP2 1 DLG C27 19 0 - 28 CP2 1 DLG C28 20 0 - 29 CP2 1 DLG C29 21 0 - 30 CP2 1 DLG C30 22 0 - 31 CP2 1 DLG C31 23 0 - 32 CP2 1 DLG C32 24 0 - 33 CP3 1 DLG C33 25 0 - -[ bonds ] -; ai aj funct c0 c1 - 3 2 1 - 1 2 1 - 1 4 1 - 4 5 1 - 6 5 1 - 6 7 1 - 8 6 1 - 8 9 1 - 9 10 1 - 10 11 1 - 11 12 1 - 12 13 1 - 13 14 1 - 14 15 1 - 15 16 1 - 16 17 1 - 17 18 1 - 19 4 1 - 19 20 1 - 20 21 1 - 21 22 1 - 23 21 1 - 23 24 1 - 24 25 1 - 25 26 1 - 26 27 1 - 27 28 1 - 28 29 1 - 29 30 1 - 30 31 1 - 31 32 1 - 32 33 1 - -[ pairs ] -; ai aj funct - 1 6 1 ; - 1 20 1 ; - 2 5 1 ; - 2 19 1 ; - 3 4 1 ; - 4 7 1 ; - 4 8 1 ; - 4 21 1 ; - 5 9 1 ; - 5 20 1 ; - 6 10 1 ; - 6 19 1 ; - 7 9 1 ; -; 8 11 1 ; Not used for Ryckaert-Bellemans potential -; 9 12 1 ; -; 10 13 1 ; -; 11 14 1 ; -; 12 15 1 ; -; 13 16 1 ; -; 14 17 1 ; -; 15 18 1 ; - 19 22 1 ; - 19 23 1 ; - 20 24 1 ; - 21 25 1 ; - 22 24 1 ; -; 23 26 1 ; -; 24 27 1 ; -; 25 28 1 ; -; 26 29 1 ; -; 27 30 1 ; -; 28 31 1 ; -; 29 32 1 ; -; 30 33 1 - -[ angles ] -; ai aj ak funct c0 c1 - 3 2 1 1 - 4 1 2 1 - 1 4 5 1 - 4 5 6 1 - 5 6 7 1 - 8 6 7 1 - 9 8 6 1 - 8 9 10 1 - 9 10 11 1 - 10 11 12 1 - 11 12 13 1 - 12 13 14 1 - 13 14 15 1 - 14 15 16 1 - 15 16 17 1 - 16 17 18 1 - 1 4 19 1 - 19 4 5 1 - 4 19 20 1 - 19 20 21 1 - 20 21 22 1 - 23 21 22 1 - 21 23 24 1 - 23 24 25 1 - 24 25 26 1 - 25 26 27 1 - 26 27 28 1 - 27 28 29 1 - 28 29 30 1 - 29 30 31 1 - 30 31 32 1 - 31 32 33 1 - -[ dihedrals ] -; ai aj ak al funct c0 c1 c2 - 4 1 2 3 1 - 2 1 4 5 1 - 2 1 4 19 1 - 20 19 4 1 1 - 20 19 4 5 1 - 1 4 5 6 1 - 19 4 5 6 1 - 7 6 5 4 1 - 8 6 5 4 1 - 9 8 6 5 1 - 9 8 6 7 1 - 6 8 9 10 1 - 8 9 10 11 3 - 9 10 11 12 3 - 10 11 12 13 3 - 11 12 13 14 3 - 12 13 14 15 3 - 13 14 15 16 3 - 14 15 16 17 3 - 15 16 17 18 3 - 21 20 19 4 1 - 22 21 20 19 1 - 23 21 20 19 1 - 24 23 21 20 1 - 24 23 21 22 1 - 21 23 24 25 1 - 23 24 25 26 3 - 24 25 26 27 3 - 25 26 27 28 3 - 26 27 28 29 3 - 27 28 29 30 3 - 28 29 30 31 3 - 29 30 31 32 3 - 30 31 32 33 3 - -[ dihedrals ] -; ai aj ak al funct - 4 1 19 5 2 - 6 5 8 7 2 - 21 20 23 22 2 - - - - - - - - - - - - - - - - - diff --git a/share/top/gmx.ff/fa.itp b/share/top/gmx.ff/fa.itp deleted file mode 100644 index 9344c58b48..0000000000 --- a/share/top/gmx.ff/fa.itp +++ /dev/null @@ -1,103 +0,0 @@ -; topology voor lauroic acid. Peter Tieleman, April 2 1995 - -[ moleculetype ] -;name nrexcl -LAU 3 - -[ atoms ] -; nr type resnr residu atom cgnr charge ; total charge - 1 HO 1 LAU H2 1 0.398 ; 0.398 Lading van GLUH PT 21/4/95 - 2 OA 1 LAU O4 1 -0.548 ; -0.150 - 3 C 1 LAU C3 1 0.53 ; 0.38 - 4 O 1 LAU O5 1 -0.38 ; 0 - 5 CP2 1 LAU C4 2 0 - 6 CP2 1 LAU C5 3 0 - 7 CP2 1 LAU C6 4 0 - 8 CP2 1 LAU C7 5 0 - 9 CP2 1 LAU C8 6 0 - 10 CP2 1 LAU C9 7 0 - 11 CP2 1 LAU C10 8 0 - 12 CP2 1 LAU C11 9 0 - 13 CP2 1 LAU C12 10 0 - 14 CP2 1 LAU C13 11 0 - 15 CP3 1 LAU C14 12 0 - -[ bonds ] -; -; ai aj funct c0 c1 - 1 2 1 ; - 2 3 1 ; - 3 4 1 ; - 3 5 1 ; - 5 6 1 ; - 6 7 1 ; - 7 8 1 ; - 8 9 1 ; - 9 10 1 ; - 10 11 1 ; - 11 12 1 ; - 12 13 1 ; - 13 14 1 ; - 14 15 1 ; - -[ pairs ] -; ai aj funct c0 c1 -; 1 4 1 ; taken out, causes trouble when using SHAKE - 1 5 1 ; - 2 6 1 ; - 3 7 1 ; - 4 6 1 ; -; Klopt dit? - -[ angles ] -; ai aj ak funct - 1 2 3 1 - 2 3 4 1 - 2 3 5 1 - 4 3 5 1 - 3 5 6 1 - 5 6 7 1 - 6 7 8 1 - 7 8 9 1 - 8 9 10 1 - 9 10 11 1 - 10 11 12 1 - 11 12 13 1 - 12 13 14 1 - 13 14 15 1 - -[ dihedrals ] -; ai aj ak al funct - 1 2 3 5 1 - 1 2 3 4 1 - 2 3 5 6 1 - 4 3 5 6 1 - 3 5 6 7 1 - 5 6 7 8 3 - 6 7 8 9 3 - 7 8 9 10 3 - 8 9 10 11 3 - 9 10 11 12 3 - 10 11 12 13 3 - 11 12 13 14 3 - 12 13 14 15 3 - -[ dihedrals ] -; ai aj ak al funct - 3 2 5 4 2 - - - - - - - - - - - - - - - - diff --git a/share/top/gmx.ff/ff_dum.itp b/share/top/gmx.ff/ff_dum.itp deleted file mode 100644 index 6532598eb7..0000000000 --- a/share/top/gmx.ff/ff_dum.itp +++ /dev/null @@ -1,35 +0,0 @@ -; These constraints are used for vsite constructions as generated by pdb2gmx. -; Values depend on the details of the forcefield, vis. bondlengths and angles -; These parameters are designed to be used with the GROMACS forcefields -; ffgmx and ffgmx2 and with the GROMOS96 forcefields G43a1, G43a2 and G43b1. - -; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, -; since an increased hydrogen mass translates into increased momentum of -; inertia which translates into a larger distance between the dummy masses. -#ifdef HEAVY_H -; now the constraints for the rigid NH3 groups -#define DC_MNC1 0.175695 -#define DC_MNC2 0.188288 -#define DC_MNMN 0.158884 -; now the constraints for the rigid CH3 groups -#define DC_MCN 0.198911 -#define DC_MCS 0.226838 -#define DC_MCC 0.204247 -#define DC_MCNR 0.199798 -#define DC_MCMC 0.184320 -#else -; now the constraints for the rigid NH3 groups -#define DC_MNC1 0.144494 -#define DC_MNC2 0.158002 -#define DC_MNMN 0.079442 -; now the constraints for the rigid CH3 groups -#define DC_MCN 0.161051 -#define DC_MCS 0.190961 -#define DC_MCC 0.166809 -#define DC_MCNR 0.162009 -#define DC_MCMC 0.092160 -#endif -; and the angle-constraints for OH and SH groups in proteins: -#define DC_CS 0.23721 -#define DC_CO 0.19849 -#define DC_PO 0.21603 diff --git a/share/top/gmx.ff/ffbonded.itp b/share/top/gmx.ff/ffbonded.itp deleted file mode 100644 index df422181d4..0000000000 --- a/share/top/gmx.ff/ffbonded.itp +++ /dev/null @@ -1,753 +0,0 @@ -[ bondtypes ] - ; i j func b0 kb - C O 1 0.12300 502080. - C OM 1 0.12500 418400. - C OA 1 0.13600 376560. - C N 1 0.13300 418400. - C NT 1 0.13300 376560. - C NL 1 0.13300 376560. - CH1 OA 1 0.14300 334720. - CH1 N 1 0.14700 376560. - CH1 NT 1 0.14700 376560. - CH1 NL 1 0.14700 376560. - CH1 C 1 0.15300 334720. - CH1 CH1 1 0.15300 334720. - CH2 OM 1 0.14300 376560. - CH2 OA 1 0.14300 334720. - CH2 N 1 0.14700 376560. - CH2 NT 1 0.14700 376560. - CH2 NL 1 0.14700 376560. - CH2 C 1 0.15300 334720. - CH2 CH1 1 0.15300 334720. - CH2 CH2 1 0.15300 334720. - CH3 N 1 0.14700 376560. - CH3 C 1 0.15300 334720. - CH3 CH1 1 0.15300 334720. - CH3 CH2 1 0.15300 334720. - CR51 NR5 1 0.13300 418400. - CR51 NR5* 1 0.13300 418400. - CR61 CH2 1 0.13900 418400. - CR61 CR61 1 0.13900 418400. - CB O 1 0.12300 502080. - CB OA 1 0.13600 376560. - CB NT 1 0.13300 376560. - CB NR5 1 0.13300 418400. - CB NR5* 1 0.13300 418400. - CB NP 1 0.13800 418400. - CB C 1 0.15300 334720. - CB CH2 1 0.15300 334720. - CB CH3 1 0.15300 334720. - CB CR51 1 0.13300 418400. - CB CR61 1 0.13900 418400. - CB CB 1 0.13900 418400. - CHE O 1 0.12300 502080. - CHE OA 1 0.13600 376560. - CHE NT 1 0.13300 376560. - CHE NR5 1 0.13300 418400. - CHE NR5* 1 0.13300 418400. - CHE NP 1 0.13800 418400. - CHE C 1 0.15300 334720. - CHE CH2 1 0.15300 334720. - CHE CH3 1 0.15300 334720. - CHE CR51 1 0.13300 418400. - CHE CR61 1 0.13900 418400. - CHE CB 1 0.13900 418400. - CHE CHE 1 0.13900 418400. - H N 1 0.10000 374468. - H NT 1 0.10000 374468. - H NL 1 0.10000 374468. - H NR5* 1 0.10000 374468. - HO OA 1 0.10000 313800. - HW OW 1 0.10000 418400. - S O 1 0.15000 376560. - S CH2 1 0.18300 376560. - S CH3 1 0.17800 376560. - S HS 1 0.13300 313800. - S S 1 0.20400 418400. - FE NR5 1 0.19800 418400. - FE NP 1 0.20900 418400. - NZ C 1 0.13400 376560. - NZ H 1 0.10000 374468. - NE C 1 0.13400 376560. - NE CH2 1 0.14700 376560. - NE H 1 0.10000 374468. - P OM 1 0.14800 376560. - P OA 1 0.16100 251040. - OS CH2 1 0.14300 251040. - OS P 1 0.16100 251040. - CS1 OA 1 0.14300 251040. - CS1 NR5* 1 0.14800 251040. - CS1 CH2 1 0.15300 251040. - CS1 OS 1 0.14350 251040. - CS1 CS1 1 0.15200 251040. - NR6 CR61 1 0.13200 418400. - NR6 CB 1 0.13400 418400. - NR6 CHE 1 0.13400 418400. - NR6* CH2 1 0.14800 334720. - NR6* CH3 1 0.14800 334720. - NR6* CR61 1 0.14000 334720. - NR6* CB 1 0.14000 334720. - NR6* CHE 1 0.14000 334720. - NR6* H 1 0.10000 374468. - NR6* CS1 1 0.14800 334720. - CS2 OA 1 0.14300 251040. - CS2 CR61 1 0.13900 334720. - CS2 CB 1 0.13900 334720. - CS2 CHE 1 0.13900 334720. - CS2 OS 1 0.14350 251040. - CS2 CS1 1 0.15200 251040. - CS2 NR6* 1 0.14000 334720. - SI CH1 1 0.18700 251040. - SI OS 1 0.16300 251040. - F C 1 0.13600 418400. - CR5 HCR 1 0.10800 292880. - CR6 HCR 1 0.10800 292880. - CB CR6 1 0.13900 418400. - CHE CR6 1 0.13900 418400. - CR51 CR51 1 0.13300 418400. - NR6 CH2 1 0.13400 418400. -; NR6* CH2 1 0.13400 418400. - NR6* CR5 1 0.13400 418400. - CB CR5 1 0.13900 418400. - CHE CR5 1 0.13900 418400. - CR5 NR5 1 0.13300 418400. - CR5 NR5* 1 0.13300 418400. - CR6 CH2 1 0.13900 418400. - CR6 CR6 1 0.13900 418400. - CP2 CP2 1 0.15300 334720. - CP3 CP2 1 0.15300 334720. - C CP2 1 0.15300 334720. - OS C 1 0.14350 251040. - CH1 OS 1 0.14350 251040. - OM S 1 0.15000 376650. - -; get the constraint distances: -#include "ff_dum.itp" - -[ constrainttypes ] -; now the constraints for the rigid NH3 groups - MNH3 C 2 DC_MNC1 - MNH3 CB 2 DC_MNC1 - MNH3 CHE 2 DC_MNC1 - MNH3 CH1 2 DC_MNC2 - MNH3 CH2 2 DC_MNC2 - MNH3 MNH3 2 DC_MNMN -; and the angle-constraints for OH and SH groups in proteins: - CH2 HS 2 DC_CS - CH2 HO 2 DC_CO - CH1 HO 2 DC_CO - CB HO 2 DC_CO - C HO 2 DC_CO - P HO 2 DC_PO - -[ angletypes ] - ; i j k func th0 cth - HO OA C 1 109.500 397.480 - HO OA CH1 1 109.500 397.480 - HO OA CH2 1 109.500 397.480 - HO OA CB 1 109.500 397.480 - HO OA CHE 1 109.500 397.480 - P OA HO 1 109.500 397.480 - CS1 OA HO 1 109.500 397.480 - CS2 OA HO 1 109.500 397.480 - HW OW HW 1 109.500 502.080 - CH1 N C 1 122.000 502.080 - CH2 N C 1 122.000 502.080 - CH2 N CH1 1 116.000 502.080 - CH3 N C 1 117.000 502.080 - CH3 N CH1 1 125.000 502.080 - CH3 N CH2 1 125.000 502.080 - H N C 1 123.000 292.880 - H N CH1 1 115.000 376.560 - H N CH2 1 115.000 376.560 - H N CH3 1 120.000 376.560 - H NT C 1 120.000 292.880 - H NT CH1 1 120.000 376.560 - H NT CH2 1 120.000 376.560 - H NT CB 1 120.000 292.880 - H NT CHE 1 120.000 292.880 - H NT H 1 120.000 334.720 - H NL C 1 109.500 376.560 - H NL CH1 1 109.500 376.560 - H NL CH2 1 109.500 376.560 - H NL H 1 109.500 334.720 - CR51 NR5 CR51 1 108.000 418.400 - CB NR5 CR51 1 108.000 418.400 - CHE NR5 CR51 1 108.000 418.400 - FE NR5 CR51 1 125.000 251.040 - CR51 NR5* CR51 1 108.000 418.400 - CB NR5* CR51 1 108.000 418.400 - CHE NR5* CR51 1 108.000 418.400 - CS1 NR5* CR51 1 126.000 418.400 - CS1 NR5* CB 1 126.000 418.400 - CS1 NR5* CHE 1 126.000 418.400 - H NR5* CR51 1 126.000 376.560 - H NR5* CB 1 126.000 376.560 - CB NP CB 1 108.000 418.400 - FE NP CB 1 126.000 418.400 - H NR5* CHE 1 126.000 376.560 - CB NP CHE 1 108.000 418.400 - FE NP CHE 1 126.000 418.400 - CHE NP CHE 1 108.000 418.400 - OM C OM 1 126.000 502.080 - OA C O 1 124.000 502.080 - N C O 1 124.000 502.080 - NT C O 1 124.000 502.080 - NL C O 1 124.000 502.080 - CH1 C O 1 121.000 502.080 - CH1 C OM 1 117.000 502.080 - CH1 C OA 1 115.000 502.080 - CH1 C N 1 115.000 502.080 - CH1 C NT 1 115.000 502.080 - CH2 C O 1 121.000 502.080 - CH2 C OM 1 117.000 502.080 - CH2 C OA 1 115.000 502.080 - CH2 C N 1 115.000 502.080 - CH2 C NT 1 115.000 502.080 - CH2 C NL 1 115.000 502.080 - CH3 C O 1 121.000 502.080 - CH3 C N 1 115.000 502.080 - CB C O 1 121.000 502.080 - CB C N 1 115.000 502.080 - CB C NT 1 115.000 502.080 - CHE C O 1 121.000 502.080 - CHE C N 1 115.000 502.080 - CHE C NT 1 115.000 502.080 - NZ C NZ 1 120.000 502.080 - NE C NZ 1 120.000 502.080 - C CH1 N 1 109.500 460.240 - C CH1 NT 1 109.500 460.240 - C CH1 NL 1 109.500 460.240 - CH1 CH1 OA 1 109.500 460.240 - CH1 CH1 N 1 109.500 460.240 - CH1 CH1 NT 1 109.500 460.240 - CH1 CH1 NL 1 109.500 460.240 - CH1 CH1 C 1 109.500 460.240 - CH1 CH1 CH1 1 111.000 460.240 - CH2 CH1 OA 1 109.500 460.240 - CH2 CH1 N 1 109.500 460.240 - CH2 CH1 NT 1 109.500 460.240 - CH2 CH1 NL 1 109.500 460.240 - CH2 CH1 C 1 109.500 460.240 - CH2 CH1 CH1 1 111.000 460.240 - CH2 CH1 CH2 1 109.500 460.240 - CH3 CH1 OA 1 111.000 460.240 - CH3 CH1 N 1 109.500 460.240 - CH3 CH1 NT 1 109.500 460.240 - CH3 CH1 NL 1 109.500 460.240 - CH3 CH1 C 1 109.500 460.240 - CH3 CH1 CH1 1 111.000 460.240 - CH3 CH1 CH2 1 111.000 460.240 - CH3 CH1 CH3 1 111.000 460.240 - SI CH1 CH3 1 109.500 460.240 - C CH2 N 1 109.500 460.240 - C CH2 NT 1 109.500 460.240 - C CH2 NL 1 109.500 460.240 - CH1 CH2 OA 1 109.500 460.240 - CH1 CH2 N 1 109.500 460.240 - CH1 CH2 C 1 111.000 460.240 - CH1 CH2 CH1 1 109.500 460.240 - CH2 CH2 OM 1 109.500 460.240 - CH2 CH2 OA 1 109.500 460.240 - CH2 CH2 N 1 109.500 460.240 - CH2 CH2 NT 1 109.500 460.240 - CH2 CH2 NL 1 109.500 460.240 - CH2 CH2 C 1 111.000 460.240 - CH2 CH2 CH1 1 111.000 460.240 - CH2 CH2 CH2 1 111.000 460.240 - CH3 CH2 OM 1 109.500 460.240 - CH3 CH2 OA 1 111.000 460.240 - CH3 CH2 CH2 1 111.000 460.240 - CH3 CH2 CH1 1 111.000 460.240 - CB CH2 OM 1 109.500 460.240 - CB CH2 CH1 1 111.000 460.240 - CB CH2 CH2 1 111.000 460.240 - CHE CH2 OM 1 109.500 460.240 - CHE CH2 CH1 1 111.000 460.240 - CHE CH2 CH2 1 111.000 460.240 - S CH2 CH1 1 113.000 460.240 - S CH2 CH2 1 113.000 460.240 - NE CH2 CH2 1 109.500 460.240 - OS CH2 CH1 1 111.000 460.240 - NR6* CH2 CH1 1 111.000 460.240 - NR6* CH2 CB 1 109.500 460.240 - NR6* CH2 CHE 1 109.500 460.240 - NR6* CH2 CS1 1 109.500 460.240 - NR5* CR51 NR5 1 108.000 418.400 - NR5* CR51 NR5* 1 108.000 418.400 - CB CR51 NR5 1 108.000 418.400 - CB CR51 NR5* 1 108.000 418.400 - CHE CR51 NR5 1 108.000 418.400 - CHE CR51 NR5* 1 108.000 418.400 - CR61 CR61 CR61 1 120.000 418.400 - CB CR61 CH2 1 126.000 418.400 - CB CR61 CR61 1 120.000 418.400 - CB CR61 CB 1 120.000 418.400 - CHE CR61 CH2 1 126.000 418.400 - CHE CR61 CR61 1 120.000 418.400 - CHE CR61 CB 1 120.000 418.400 - NR6 CR61 CB 1 120.000 418.400 - NR6 CR61 CHE 1 120.000 418.400 - NR6 CR61 NR6 1 120.000 418.400 - NR6* CR61 CR61 1 120.000 418.400 - NR6* CR61 CB 1 120.000 418.400 - NR6* CR61 CHE 1 120.000 418.400 - CS2 CR61 CR61 1 120.000 418.400 - CH2 CB NR5 1 126.000 418.400 - CH2 CB NR5* 1 126.000 418.400 - CR51 CB NR5 1 108.000 418.400 - CR51 CB NR5* 1 108.000 418.400 - CR51 CB CH2 1 126.000 418.400 - CR61 CB OA 1 120.000 418.400 - CR61 CB NT 1 120.000 418.400 - CR61 CB NR5* 1 132.000 418.400 - CR61 CB NP 1 126.000 418.400 - CR61 CB C 1 120.000 418.400 - CR61 CB CH2 1 120.000 418.400 - CR61 CB CH3 1 120.000 418.400 - CR61 CB CR61 1 120.000 418.400 - CB CB O 1 120.000 418.400 - CB CB NT 1 120.000 418.400 - CB CB NR5 1 108.000 418.400 - CB CB NR5* 1 108.000 418.400 - CB CB NP 1 108.000 418.400 - CB CB CH2 1 126.000 418.400 - CB CB CH3 1 120.000 418.400 - CB CB CR51 1 108.000 418.400 - CB CB CR61 1 120.000 418.400 - CB CB CB 1 120.000 418.400 - NR6 CB O 1 120.000 418.400 - NR6 CB NT 1 120.000 418.400 - NR6 CB NR5* 1 132.000 418.400 - NR6 CB CH2 1 120.000 418.400 - NR6 CB CR61 1 120.000 418.400 - NR6 CB CB 1 120.000 418.400 - NR6 CB NR6 1 120.000 418.400 - NR6* CB O 1 120.000 418.400 - NR6* CB NT 1 120.000 418.400 - NR6* CB CR61 1 120.000 418.400 - NR6* CB CB 1 120.000 418.400 - NR6* CB NR6 1 120.000 418.400 - NR6* CB NR6* 1 120.000 418.400 - CS2 CB C 1 120.000 418.400 - CS2 CB CH2 1 120.000 418.400 - CS2 CB CR61 1 120.000 418.400 - CS2 CB NR6 1 120.000 418.400 - CH2 CHE NR5 1 126.000 418.400 - CH2 CHE NR5* 1 126.000 418.400 - CR51 CHE NR5 1 108.000 418.400 - CR51 CHE NR5* 1 108.000 418.400 - CR51 CHE CH2 1 126.000 418.400 - CR61 CHE OA 1 120.000 418.400 - CR61 CHE NT 1 120.000 418.400 - CR61 CHE NR5* 1 132.000 418.400 - CR61 CHE NP 1 126.000 418.400 - CR61 CHE C 1 120.000 418.400 - CR61 CHE CH2 1 120.000 418.400 - CR61 CHE CH3 1 120.000 418.400 - CR61 CHE CR61 1 120.000 418.400 - CB CHE O 1 120.000 418.400 - CB CHE NT 1 120.000 418.400 - CB CHE NR5 1 108.000 418.400 - CB CHE NR5* 1 108.000 418.400 - CB CHE NP 1 108.000 418.400 - CB CHE CH2 1 126.000 418.400 - CB CHE CH3 1 120.000 418.400 - CB CHE CR51 1 108.000 418.400 - CB CHE CR61 1 120.000 418.400 - CB CHE CB 1 120.000 418.400 - CHE CHE O 1 120.000 418.400 - CHE CHE NT 1 120.000 418.400 - CHE CHE NR5 1 108.000 418.400 - CHE CHE NR5* 1 108.000 418.400 - CHE CHE NP 1 108.000 418.400 - CHE CHE CH2 1 126.000 418.400 - CHE CHE CR51 1 108.000 418.400 - CHE CHE CB 1 120.000 418.400 - NR6 CHE O 1 120.000 418.400 - NR6 CHE NT 1 120.000 418.400 - NR6 CHE NR5* 1 132.000 418.400 - NR6 CHE CH2 1 120.000 418.400 - NR6 CHE CR61 1 120.000 418.400 - NR6 CHE CB 1 120.000 418.400 - NR6 CHE CHE 1 120.000 418.400 - NR6 CHE NR6 1 120.000 418.400 - NR6* CHE O 1 120.000 418.400 - NR6* CHE NT 1 120.000 418.400 - NR6* CHE CR61 1 120.000 418.400 - NR6* CHE CB 1 120.000 418.400 - NR6* CHE NR6 1 120.000 418.400 - NR6* CHE NR6* 1 120.000 418.400 - CS2 CHE C 1 120.000 418.400 - CS2 CHE CH2 1 120.000 418.400 - CS2 CHE CR61 1 120.000 418.400 - CS2 CHE NR6 1 120.000 418.400 - CH3 S O 1 107.000 460.240 - CH3 S CH2 1 100.000 460.240 - CH3 S CH3 1 97.000 460.240 - HS S CH2 1 96.000 397.480 - S S CH2 1 104.000 460.240 - NP FE NR5 1 115.000 41.840 - NP FE NP 1 90.000 418.400 - H NZ C 1 120.000 292.880 - H NZ H 1 120.000 334.720 - CH2 NE C 1 124.000 502.080 - H NE C 1 120.000 292.880 - H NE CH2 1 116.000 376.560 - OM P OM 1 120.000 585.760 - OA P OM 1 109.600 397.480 - OS P OM 1 109.600 397.480 - OS P OA 1 103.000 397.480 - OS P OS 1 103.000 397.480 - P OS CH2 1 120.000 397.480 - P OS P 1 120.000 397.480 - CS1 OS P 1 120.000 397.480 - CS1 OS CS1 1 109.500 334.720 - CS2 OS P 1 120.000 397.480 - SI OS CS1 1 120.000 397.480 - SI OS CS2 1 120.000 397.480 - SI OS SI 1 155.000 397.480 - OS CS1 NR5* 1 109.500 284.512 - CS1 CS1 OA 1 109.500 284.512 - CS1 CS1 NR5* 1 109.500 284.512 - CS1 CS1 OS 1 109.500 284.512 - CS1 CS1 CS1 1 109.500 251.040 - NR6* CS1 CH2 1 109.500 251.040 - NR6* CS1 OS 1 109.500 284.512 - NR6* CS1 CS1 1 109.500 251.040 - CS2 CS1 OA 1 109.500 284.512 - CS2 CS1 NR5* 1 109.500 284.512 - CS2 CS1 CH2 1 109.500 251.040 - CS2 CS1 OS 1 109.500 284.512 - CS2 CS1 CS1 1 109.500 251.040 - CS2 CS1 NR6* 1 109.500 251.040 - CB NR6 CR61 1 120.000 418.400 - CB NR6 CB 1 120.000 418.400 - CHE NR6 CR61 1 120.000 418.400 - CHE NR6 CB 1 120.000 418.400 - CHE NR6 CHE 1 120.000 418.400 - CH3 NR6* CH2 1 120.000 418.400 - CR61 NR6* CR61 1 120.000 418.400 - CB NR6* CH2 1 120.000 418.400 - CB NR6* CH3 1 120.000 418.400 - CB NR6* CR61 1 120.000 418.400 - CB NR6* CB 1 120.000 418.400 - CHE NR6* CH2 1 120.000 418.400 - CHE NR6* CH3 1 120.000 418.400 - CHE NR6* CR61 1 120.000 418.400 - CHE NR6* CB 1 120.000 418.400 - CHE NR6* CHE 1 120.000 418.400 - H NR6* CH2 1 120.000 376.560 - H NR6* CB 1 120.000 376.560 - H NR6* CHE 1 120.000 376.560 - CS1 NR6* CR61 1 120.000 418.400 - CS1 NR6* CB 1 120.000 418.400 - CS1 NR6* CHE 1 120.000 418.400 - CS1 NR6* H 1 120.000 376.560 - CS2 NR6* CB 1 120.000 418.400 - CS2 NR6* CHE 1 120.000 418.400 - CS2 NR6* H 1 120.000 376.560 - CB CS2 CR61 1 120.000 418.400 - CHE CS2 CR61 1 120.000 418.400 - CS1 CS2 OA 1 109.500 284.512 - CS1 CS2 OS 1 109.500 284.512 - CS1 CS2 CS1 1 109.500 251.040 - NR6* CS2 CB 1 120.000 418.400 - NR6* CS2 CHE 1 120.000 418.400 - NR6* CS2 CS1 1 120.000 418.400 - CH1 SI CH1 1 109.500 397.480 - OS SI CH1 1 109.500 397.480 - OS SI OS 1 109.500 397.480 - F C F 1 107.600 460.240 - CH2 C F 1 111.400 460.240 - C CH2 OA 1 110.900 460.240 - CS1 OS CH2 1 112.900 397.480 - OS CH2 CH2 1 107.900 460.240 - CR6 CR6 HCR 1 120.000 376.560 - CR5 CR6 HCR 1 120.000 376.560 - CB CR6 HCR 1 120.000 376.560 - CB CR5 HCR 1 120.000 376.560 - CHE CR6 HCR 1 120.000 376.560 - CHE CR5 HCR 1 120.000 376.560 - NR5* CR5 HCR 1 120.000 376.560 - NR5* CR6 HCR 1 120.000 376.560 - CB CR51 CR51 1 108.000 418.400 - CHE CR51 CR51 1 108.000 418.400 - H N H 1 109.500 334.720 - C CH1 OA 1 109.500 460.240 - NL CH1 CH3 1 109.500 460.240 - CH2 S S 1 104.000 460.240 - NR5* CB CR61 1 132.000 418.400 - CH1 CB NR5 1 126.000 418.400 -; CB NR5 CR51 1 125.000 251.040 - CB C NR6* 1 120.000 418.400 - NR5* CHE CR61 1 132.000 418.400 - CH1 CHE NR5 1 126.000 418.400 -; CHE NR5 CR51 1 125.000 251.040 - CHE C NR6* 1 120.000 418.400 - O C NR6* 1 120.000 418.400 - C NR6* H 1 120.000 376.560 - CB CB C 1 120.000 418.400 - NR6 CB C 1 120.000 418.400 - CHE CB C 1 120.000 418.400 - CB CHE C 1 120.000 418.400 - CHE CHE C 1 120.000 418.400 - NR6 CHE C 1 120.000 418.400 - C NR6* C 1 120.000 418.400 - NR6 CB NR6* 1 120.000 418.400 - NR6 CB O 1 120.000 418.400 - NR6 CHE NR6* 1 120.000 418.400 - NR6 CHE O 1 120.000 418.400 - CH2 NT CH1 1 116.000 502.080 - CR5 CB CH2 1 126.000 418.400 - CR5 CHE CH2 1 126.000 418.400 - CB CB CR5 1 108.000 418.400 - CHE CB CR5 1 108.000 418.400 - CB CHE CR5 1 108.000 418.400 - CHE CHE CR5 1 108.000 418.400 - CB CR5 NR5* 1 108.000 418.400 - CHE CR5 NR5* 1 108.000 418.400 - CB CB CR6 1 120.000 418.400 - CB CHE CR6 1 120.000 418.400 - CHE CB CR6 1 120.000 418.400 - CHE CHE CR6 1 120.000 418.400 - H NR5* CR5 1 126.000 376.560 - CB NR5* CR5 1 108.000 418.400 - CHE NR5* CR5 1 108.000 418.400 - CR6 CB NR5* 1 132.000 418.400 - CR6 CHE NR5* 1 132.000 418.400 - CB CR6 CH2 1 126.000 418.400 - CHE CR6 CH2 1 126.000 418.400 - CB CR6 CR6 1 120.000 418.400 - CHE CR6 CR6 1 120.000 418.400 - CB CR6 CB 1 120.000 418.400 - CB CR6 CHE 1 120.000 418.400 - CHE CR6 CB 1 120.000 418.400 - CHE CR6 CHE 1 120.000 418.400 - NR6 CR6 CB 1 120.000 418.400 - CR6 CR6 CR6 1 120.000 418.400 - CR6 CB CH2 1 120.000 418.400 - CR6 CHE CH2 1 120.000 418.400 - CR6 CB CR6 1 120.000 418.400 - CR6 CHE CR6 1 120.000 418.400 - CB CR6 CH2 1 126.000 418.400 - CHE CR6 CH2 1 126.000 418.400 - CB CR6 CR6 1 120.000 418.400 - CHE CR6 CR6 1 120.000 418.400 - CB CR6 CB 1 120.000 418.400 - CB CR6 CHE 1 120.000 418.400 - CHE CR6 CB 1 120.000 418.400 - CHE CR6 CHE 1 120.000 418.400 - NR6 CR6 CB 1 120.000 418.400 - NR6 CR6 CHE 1 120.000 418.400 - NR6 CR6 NR6 1 120.000 418.400 - NR6* CR6 CR6 1 120.000 418.400 - NR6* CR6 CB 1 120.000 418.400 - NR6* CR6 CHE 1 120.000 418.400 - CS2 CR6 CR6 1 120.000 418.400 - CR6 CB OA 1 120.000 418.400 - CR6 CB NT 1 120.000 418.400 - CR6 CB NR5* 1 132.000 418.400 - CR6 CB NP 1 126.000 418.400 - CR6 CB C 1 120.000 418.400 - CR6 CB CH2 1 120.000 418.400 - CR6 CB CH3 1 120.000 418.400 - CR6 CB CR6 1 120.000 418.400 - CR6 CHE OA 1 120.000 418.400 - CR6 CHE NT 1 120.000 418.400 - CR6 CHE NR5* 1 132.000 418.400 - CR6 CHE NP 1 126.000 418.400 - CR6 CHE C 1 120.000 418.400 - CR6 CHE CH2 1 120.000 418.400 - CR6 CHE CH3 1 120.000 418.400 - CR6 CHE CR6 1 120.000 418.400 - CP2 CP2 CP2 1 111.000 460.240 - CP2 CP2 CP3 1 111.000 460.240 - C CP2 CP2 1 111.000 460.240 - O C CP2 1 121.000 502.080 - OA C CP2 1 115.000 502.080 - OS C CP2 1 121.000 502.080 - CH1 CH2 OS 1 111.000 460.240 - CH1 OS C 1 119.000 397.480 - CH2 CH1 OS 1 106.000 397.480 - OS C O 1 124.000 397.480 - CH2 OS C 1 119.000 397.480 - NE C NE 1 120.000 502.080 - CR61 CHE CHE 1 126.000 418.400 - CHE CHE CHE 1 108.000 418.400 - CHE CHE CH3 1 126.000 418.400 - CHE CR61 CHE 1 126.000 418.400 - OM S OM 1 109.500 520.000 - -[ dihedraltypes ] - ; i l func q0 cq - NR5* NR5 2 0.000 167.360 - NR5* NR5* 2 0.000 167.360 - C O 2 0.000 167.360 - C OM 2 0.000 167.360 - C NT 2 0.000 167.360 - CH1 OA 2 35.264 334.720 - CH1 CH1 2 35.264 334.720 - CH2 N 2 0.000 167.360 - CH2 NT 2 0.000 167.360 - CH2 C 2 0.000 167.360 - CH2 CH1 2 35.264 334.720 - CH3 CH1 2 35.264 334.720 - CR51 NR5 2 0.000 167.360 - CR51 NR5* 2 0.000 167.360 - CR51 CR51 2 0.000 167.360 - CR61 CR61 2 0.000 167.360 - CB O 2 0.000 167.360 - CB OA 2 0.000 167.360 - CB NT 2 0.000 167.360 - CB NR5 2 0.000 167.360 - CB NR5* 2 0.000 167.360 - CB NP 2 0.000 167.360 - CB C 2 0.000 167.360 - CB CH2 2 0.000 167.360 - CB CH3 2 0.000 167.360 - CB CR51 2 0.000 167.360 - CB CR61 2 0.000 167.360 - CB CB 2 0.000 167.360 - CHE O 2 0.000 167.360 - CHE OA 2 0.000 167.360 - CHE NT 2 0.000 167.360 - CHE NR5 2 0.000 167.360 - CHE NR5* 2 0.000 167.360 - CHE NP 2 0.000 167.360 - CHE C 2 0.000 167.360 - CHE CH2 2 0.000 167.360 - CHE CH3 2 0.000 167.360 - CHE CR51 2 0.000 167.360 - CHE CR61 2 0.000 167.360 - CHE CB 2 0.000 167.360 - CHE CHE 2 0.000 167.360 - H N 2 0.000 167.360 - H NT 2 0.000 167.360 - H NL 2 35.264 334.720 - H NR5* 2 0.000 167.360 - FE NP 2 0.000 167.360 - NZ C 2 0.000 167.360 - NE C 2 0.000 167.360 - NE H 2 0.000 167.360 - CS1 NR5* 2 0.000 167.360 - CS1 CH2 2 35.264 334.720 - CS1 CB 2 0.000 167.360 - CS1 CHE 2 0.000 167.360 - CS1 CS1 2 35.264 334.720 - NR6 CR61 2 0.000 167.360 - NR6 CB 2 0.000 167.360 - NR6 CHE 2 0.000 167.360 - NR6 NR6 2 0.000 167.360 - NR6* CH2 2 0.000 167.360 - NR6* CH3 2 0.000 167.360 - NR6* CR61 2 0.000 167.360 - NR6* CB 2 0.000 167.360 - NR6* CHE 2 0.000 167.360 - NR6* H 2 0.000 167.360 - NR6* CS1 2 0.000 167.360 - NR6* NR6 2 0.000 167.360 - NR6* NR6* 2 0.000 167.360 - CS2 CB 2 0.000 167.360 - CS2 CHE 2 0.000 167.360 - CS2 CS1 2 35.264 334.720 - CS2 NR6* 2 0.000 167.360 - SI CH1 2 35.264 334.720 - C CH1 2 0.000 167.360 - NR6 C 2 0.000 167.360 - C C 2 0.000 167.360 - C NR6* 2 0.000 167.360 - NR6 CH2 2 0.000 167.360 - CR5 HCR 2 0.000 167.360 - CR6 HCR 2 0.000 167.360 - CR5 CR5 2 0.000 167.360 - CB CR5 2 0.000 167.360 - CHE CR5 2 0.000 167.360 - NR6 CR5 2 0.000 167.360 - NR6* CR5 2 0.000 167.360 - CR5 NR5 2 0.000 167.360 - CR5 NR5* 2 0.000 167.360 - CR5 CR5 2 0.000 167.360 - CB CR5 2 0.000 167.360 - CB CR6 2 0.000 167.360 - CHE CR5 2 0.000 167.360 - CHE CR6 2 0.000 167.360 - CR6 CR6 2 0.000 167.360 - OS C 2 0.000 167.360 - C O 2 0.000 167.360 - CH1 OS 2 35.264 334.720 - CH1 OA 2 35.264 334.720 - -[ dihedraltypes ] - ; j k func phi0 cp mult - C OA 1 180.000 16.736 2 - C N 1 180.000 33.472 2 - C NT 1 180.000 33.472 2 - C NL 1 0.000 3.766 3 - CH1 OA 1 0.000 1.255 3 - CH1 N 1 180.000 0.418 6 - CH1 NT 1 0.000 3.766 6 - CH1 NL 1 0.000 3.766 3 - CH1 C 1 0.000 0.418 6 - CH1 CH1 1 0.000 5.858 3 - CH2 OA 1 0.000 1.255 3 - CH2 N 1 180.000 0.418 6 - CH2 NT 1 0.000 3.766 6 - CH2 NL 1 0.000 3.766 3 - CH2 C 1 0.000 0.418 6 - CH2 CH1 1 0.000 5.858 3 - CH2 CH2 1 0.000 5.858 3 - CB OA 1 180.000 7.113 2 - CB NT 1 180.000 33.472 2 - CB C 1 180.000 5.858 2 - CB CH2 1 0.000 0.418 6 - CB CR61 1 180.000 41.840 2 - CHE OA 1 180.000 7.113 2 - CHE NT 1 180.000 33.472 2 - CHE C 1 180.000 5.858 2 - CHE CH2 1 0.000 0.418 6 - CHE CR61 1 180.000 41.840 2 - S CH2 1 0.000 2.929 3 - S S 1 0.000 16.736 2 - FE NR5 1 0.000 0.000 4 - NZ C 1 180.000 33.472 2 - NE C 1 180.000 33.472 2 - NE CH2 1 180.000 0.418 6 -; two or three dihedral potentials are needed over some bonds, -; put the parameters in your topology manually -; P OA 1 0.000 1.046 3 -; P OA 1 0.000 3.138 2 - OS CH2 1 0.000 3.766 3 -; OS P 1 0.000 1.046 3 -; OS P 1 0.000 3.138 2 - CS1 OA 1 0.000 1.255 3 - CS1 NR5* 1 0.000 0.000 2 - CS1 CH2 1 0.000 5.858 3 - CS1 OS 1 0.000 3.766 3 -; CS1 CS1 1 0.000 5.858 3 -; CS1 CS1 1 0.000 0.418 2 -; CS1 CS1 1 0.000 2.092 2 - NR6 CB 1 180.000 33.472 2 - NR6 CHE 1 180.000 33.472 2 - NR6* CH2 1 0.000 0.418 6 - NR6* CB 1 180.000 33.472 2 - NR6* CHE 1 180.000 33.472 2 - NR6* CS1 1 0.000 0.000 2 - CS2 OA 1 0.000 1.255 3 - CS2 OS 1 0.000 3.766 3 -; CS2 CS1 1 0.000 5.858 3 -; CS2 CS1 1 0.000 0.418 2 -; CS2 CS1 1 0.000 2.092 2 - SI CH1 1 0.000 5.858 3 - SI OS 1 0.000 3.766 3 - C CP2 1 0.000 0.418 6 - CH1 OS 1 0.000 3.766 3 - C OS 1 0.000 3.766 3 - CP2 CP2 1 0.000 0.418 6 - -[ dihedraltypes ] - CP2 CP2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 - CH2 CH2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 - -#define ANG_180_0 180 0 -#define DIH_0_0_2 0 0 2 diff --git a/share/top/gmx.ff/ffnonbonded.itp b/share/top/gmx.ff/ffnonbonded.itp deleted file mode 100644 index a84979a8f0..0000000000 --- a/share/top/gmx.ff/ffnonbonded.itp +++ /dev/null @@ -1,1447 +0,0 @@ -[ atomtypes ] -;name at.num mass charge ptype c6 c12 - O 8 15.99940 0.000 A 0.22617E-02 0.74158E-06 - OM 8 15.99940 0.000 A 0.22617E-02 0.74158E-06 - OA 8 15.99940 0.000 A 0.22617E-02 0.15062E-05 -#ifdef HEAVY_H - OW 8 9.95140 0.000 A 0.26171E-02 0.26331E-05 -#else - OW 8 15.99940 0.000 A 0.26171E-02 0.26331E-05 -#endif - N 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NT 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NL 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NR5 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NR5* 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NP 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - C 6 12.01100 0.000 A 0.23402E-02 0.33740E-05 - CH1 6 13.01900 0.000 A 0.12496E-01 0.71747E-04 - CH2 6 14.02700 0.000 A 0.90975E-02 0.35333E-04 - CH3 6 15.03500 0.000 A 0.88765E-02 0.26150E-04 - CR51 6 13.01900 0.000 A 0.55132E-02 0.15120E-04 - CR61 6 13.01900 0.000 A 0.55132E-02 0.15120E-04 - CB 6 12.01100 0.000 A 0.23402E-02 0.33740E-05 - H 1 1.00800 0.000 A 0.00000E+00 0.00000E+00 - HO 1 1.00800 0.000 A 0.00000E+00 0.00000E+00 -#ifdef HEAVY_H - HW 1 4.03200 0.000 A 0.00000E+00 0.00000E+00 -#else - HW 1 1.00800 0.000 A 0.00000E+00 0.00000E+00 -#endif - HS 1 1.00800 0.000 A 0.00000E+00 0.00000E+00 - S 16 32.06000 0.000 A 0.99844E-02 0.13078E-04 - FE 26 55.84700 0.000 A 0.00000E+00 0.00000E+00 - ZN 30 65.37000 0.000 A 0.00000E+00 0.94402E-08 - NZ 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NE 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - P 15 30.97380 0.000 A 0.14738E-01 0.22191E-04 - OS 8 15.99940 0.000 A 0.22617E-02 0.74158E-06 - CS1 6 13.01900 0.000 A 0.12496E-01 0.71747E-04 - NR6 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NR6* 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - CS2 6 14.02700 0.000 A 0.90975E-02 0.35333E-04 - SI 14 28.08000 0.000 A 0.14738E-01 0.22191E-04 - NA 11 22.98980 0.000 A 0.72059E-04 0.21014E-07 - K 19 39.10000 0.000 A 1.63787E-05 1.18384E-06 - CL 17 35.45300 0.000 A 0.13804E-01 0.10691E-03 - CA 20 40.08000 0.000 A 0.10052E-02 0.49800E-06 - MG 12 24.30500 0.000 A 0.65281E-04 0.34080E-08 - F 9 18.99840 0.000 A 0.78301E-02 0.25209E-04 - CP2 6 14.02700 0.000 A 0.47095E-02 0.12884E-04 - CP3 6 15.03500 0.000 A 0.68357E-02 0.18702E-04 - CR5 6 12.01100 0.000 A 0.55132E-02 0.15120E-04 - CR6 6 12.01100 0.000 A 0.55132E-02 0.15120E-04 - HCR 1 1.00800 0.000 A 0.84726E-04 0.15113E-07 - OWT3 8 15.99940 0.000 A 0.24889E-02 0.24352E-05 - OWT4 8 15.99940 0.000 A 0.25519e-02 0.25104e-05 - SD 16 32.06000 0.000 A 0.10561E-01 0.21499E-04 - OD 8 15.99940 0.000 A 0.22715E-02 0.75147E-06 - CD 6 15.03500 0.000 A 0.90507E-02 0.21758E-04 - CHE 6 12.01100 0.000 A 0.23402E-02 0.33740E-05 - MNH3 0 0.0 0.000 A 0.0 0.0 - MW 0 0.0 0.000 D 0.0 0.0 - DUM 0 0.0 0.000 D 0.0 0.0 - IW 0 0.0 0.000 D 0.0 0.0 - -[ nonbond_params ] - ; i j func c6 c12 - O O 1 0.22617E-02 0.74158E-06 - O OA 1 0.22617E-02 0.13807E-05 - O OW 1 0.24329E-02 0.18255E-05 - O N 1 0.23473E-02 0.21861E-05 - O NT 1 0.23473E-02 0.25313E-05 - O NL 1 0.23473E-02 0.34518E-05 - O NR5* 1 0.23473E-02 0.20711E-05 - O ZN 1 0.00000E+00 0.10931E-06 - O NZ 1 0.23473E-02 0.24163E-05 - O NE 1 0.23473E-02 0.22322E-05 - O P 1 0.57734E-02 0.52997E-05 - O NR6* 1 0.23473E-02 0.20711E-05 - O SI 1 0.57734E-02 0.52997E-05 - O NA 1 0.40370E-03 0.16309E-06 - O CA 1 0.15078E-02 0.79391E-06 - O MG 1 0.38425E-03 0.65676E-07 - O OWT3 1 0.23726E-02 0.17556E-05 - OM OM 1 0.22617E-02 0.74158E-06 - OM OA 1 0.22617E-02 0.22594E-05 - OM OW 1 0.24329E-02 0.29873E-05 - OM N 1 0.23473E-02 0.35773E-05 - OM NT 1 0.23473E-02 0.41422E-05 - OM NL 1 0.23473E-02 0.94140E-05 - OM NR5* 1 0.23473E-02 0.33890E-05 - OM ZN 1 0.00000E+00 0.17887E-06 - OM NZ 1 0.23473E-02 0.65898E-05 - OM NE 1 0.23473E-02 0.60877E-05 - OM P 1 0.57734E-02 0.14454E-04 - OM NR6* 1 0.23473E-02 0.33890E-05 - OM SI 1 0.57734E-02 0.86722E-05 - OM NA 1 0.40370E-03 0.44478E-06 - OM CA 1 0.15078E-02 0.21652E-05 - OM MG 1 0.38425E-03 0.17912E-06 - OM OWT3 1 0.23726E-02 0.28728E-05 - OA OA 1 0.22617E-02 0.15062E-05 - OA OW 1 0.24329E-02 0.19915E-05 - OA N 1 0.23473E-02 0.23849E-05 - OA NT 1 0.23473E-02 0.27614E-05 - OA NL 1 0.23473E-02 0.37656E-05 - OA NR5 1 0.23473E-02 0.22594E-05 - OA NR5* 1 0.23473E-02 0.22594E-05 - OA ZN 1 0.00000E+00 0.11924E-06 - OA NZ 1 0.23473E-02 0.26359E-05 - OA NE 1 0.23473E-02 0.24351E-05 - OA P 1 0.57734E-02 0.57815E-05 - OA OS 1 0.22617E-02 0.15062E-05 - OA NR6 1 0.23473E-02 0.22594E-05 - OA NR6* 1 0.23473E-02 0.22594E-05 - OA SI 1 0.57734E-02 0.57815E-05 - OA NA 1 0.40370E-03 0.17791E-06 - OA CL 1 0.55876E-02 0.12690E-04 - OA CA 1 0.15078E-02 0.86609E-06 - OA MG 1 0.38425E-03 0.71647E-07 - OA OWT3 1 0.23726E-02 0.19152E-05 - OA OD 1 0.22666E-02 0.10639E-05 - OW OW 1 0.26171E-02 0.26331E-05 - OW N 1 0.25250E-02 0.31532E-05 - OW NT 1 0.25250E-02 0.36511E-05 - OW NL 1 0.25250E-02 0.49788E-05 - OW NR5 1 0.25250E-02 0.29873E-05 - OW NR5* 1 0.25250E-02 0.29873E-05 - OW ZN 1 0.00000E+00 0.15766E-06 - OW NZ 1 0.25250E-02 0.34851E-05 - OW NE 1 0.25250E-02 0.32196E-05 - OW P 1 0.62105E-02 0.76440E-05 - OW OS 1 0.24329E-02 0.19915E-05 - OW NR6 1 0.25250E-02 0.29873E-05 - OW NR6* 1 0.25250E-02 0.29873E-05 - OW SI 1 0.62105E-02 0.76440E-05 - OW NA 1 0.43426E-03 0.23523E-06 - OW CL 1 0.60106E-02 0.16778E-04 - OW CA 1 0.16219E-02 0.11451E-05 - OW MG 1 0.41334E-03 0.94729E-07 - OW OWT3 1 0.25522E-02 0.25322E-05 - OW OD 1 0.24382E-02 0.14067E-05 - N N 1 0.24362E-02 0.16924E-05 - N NR5 1 0.24362E-02 0.35773E-05 - N OS 1 0.23473E-02 0.23849E-05 - N NR6 1 0.24362E-02 0.35773E-05 - N CL 1 0.57991E-02 0.20093E-04 - N OWT3 1 0.24624E-02 0.30324E-05 - N OD 1 0.23524E-02 0.16845E-05 - NT NT 1 0.24362E-02 0.16924E-05 - NT NR5 1 0.24362E-02 0.41422E-05 - NT OS 1 0.23473E-02 0.27614E-05 - NT NR6 1 0.24362E-02 0.41422E-05 - NT CL 1 0.57991E-02 0.23265E-04 - NT OWT3 1 0.24624E-02 0.35112E-05 - NT OD 1 0.23524E-02 0.19505E-05 - NL NL 1 0.24362E-02 0.16924E-05 - NL NR5 1 0.24362E-02 0.56484E-05 - NL OS 1 0.23473E-02 0.37656E-05 - NL NR6 1 0.24362E-02 0.56484E-05 - NL CL 1 0.57991E-02 0.31725E-04 - NL OWT3 1 0.24624E-02 0.47880E-05 - NL OD 1 0.23524E-02 0.26598E-05 - NR5 NR5 1 0.24362E-02 0.16924E-05 - NR5 NR5* 1 0.24362E-02 0.33890E-05 - NR5 ZN 1 0.00000E+00 0.17887E-06 - NR5 NZ 1 0.24362E-02 0.39539E-05 - NR5 NE 1 0.24362E-02 0.36526E-05 - NR5 P 1 0.59920E-02 0.86722E-05 - NR5 NR6* 1 0.24362E-02 0.33890E-05 - NR5 SI 1 0.59920E-02 0.86722E-05 - NR5 NA 1 0.41898E-03 0.26687E-06 - NR5 CA 1 0.15649E-02 0.12991E-05 - NR5 MG 1 0.39879E-03 0.10747E-06 - NR5 OWT3 1 0.24624E-02 0.28728E-05 - NR5* NR5* 1 0.24362E-02 0.16924E-05 - NR5* OS 1 0.23473E-02 0.22594E-05 - NR5* NR6 1 0.24362E-02 0.33890E-05 - NR5* CL 1 0.57991E-02 0.19035E-04 - NR5* OWT3 1 0.24624E-02 0.28728E-05 - NR5* OD 1 0.23524E-02 0.15959E-05 - NP NP 1 0.24362E-02 0.16924E-05 - C C 1 0.23402E-02 0.33740E-05 - CH1 CH1 1 0.12496E-01 0.71747E-04 - CH2 CH2 1 0.90975E-02 0.35333E-04 - CH3 CH3 1 0.88765E-02 0.26150E-04 - CR51 CR51 1 0.55132E-02 0.15120E-04 - CR61 CR61 1 0.55132E-02 0.15120E-04 - CB CB 1 0.23402E-02 0.33740E-05 - CHE CHE 1 0.23402E-02 0.33740E-05 - CHE CB 1 0.23402E-02 0.33740E-05 - S S 1 0.99844E-02 0.13078E-04 - ZN ZN 1 0.00000E+00 0.94402E-08 - ZN OS 1 0.00000E+00 0.11924E-06 - ZN NR6 1 0.00000E+00 0.17887E-06 - ZN CL 1 0.00000E+00 0.10046E-05 - ZN OWT3 1 0.00000E+00 0.15162E-06 - ZN OD 1 0.00000E+00 0.84226E-07 - NZ NZ 1 0.24362E-02 0.16924E-05 - NZ OS 1 0.23473E-02 0.26359E-05 - NZ NR6 1 0.24362E-02 0.39539E-05 - NZ CL 1 0.57991E-02 0.22208E-04 - NZ OWT3 1 0.24624E-02 0.33516E-05 - NZ OD 1 0.23524E-02 0.18618E-05 - NE NE 1 0.24362E-02 0.16924E-05 - NE OS 1 0.23473E-02 0.24351E-05 - NE NR6 1 0.24362E-02 0.36526E-05 - NE CL 1 0.57991E-02 0.20516E-04 - NE OWT3 1 0.24624E-02 0.30962E-05 - NE OD 1 0.23524E-02 0.17200E-05 - P P 1 0.14738E-01 0.22191E-04 - P OS 1 0.57734E-02 0.57815E-05 - P NR6 1 0.59920E-02 0.86722E-05 - P CL 1 0.14264E-01 0.48709E-04 - P OWT3 1 0.60565E-02 0.73511E-05 - P OD 1 0.57859E-02 0.40836E-05 - OS OS 1 0.22617E-02 0.74158E-06 - OS NR6* 1 0.23473E-02 0.22594E-05 - OS SI 1 0.57734E-02 0.57815E-05 - OS NA 1 0.40370E-03 0.17791E-06 - OS CA 1 0.15078E-02 0.86609E-06 - OS MG 1 0.38425E-03 0.71647E-07 - OS OWT3 1 0.23726E-02 0.19152E-05 - CS1 CS1 1 0.12496E-01 0.71747E-04 - NR6 NR6 1 0.24362E-02 0.16924E-05 - NR6 NR6* 1 0.24362E-02 0.33890E-05 - NR6 SI 1 0.59920E-02 0.86722E-05 - NR6 NA 1 0.41898E-03 0.26687E-06 - NR6 CA 1 0.15649E-02 0.12991E-05 - NR6 MG 1 0.39879E-03 0.10747E-06 - NR6 OWT3 1 0.24624E-02 0.28728E-05 - NR6* NR6* 1 0.24362E-02 0.16924E-05 - NR6* CL 1 0.57991E-02 0.19035E-04 - NR6* OWT3 1 0.24624E-02 0.28728E-05 - NR6* OD 1 0.23524E-02 0.15959E-05 - CS2 CS2 1 0.90975E-02 0.35333E-04 - SI SI 1 0.14738E-01 0.22191E-04 - SI CL 1 0.14264E-01 0.48709E-04 - SI OWT3 1 0.60565E-02 0.73511E-05 - SI OD 1 0.57859E-02 0.40836E-05 - NA NA 1 0.72059E-04 0.21014E-07 - NA CL 1 0.99737E-03 0.14989E-05 - NA OWT3 1 0.42350E-03 0.22622E-06 - NA OD 1 0.40457E-03 0.12567E-06 - CL CL 1 0.13804E-01 0.10691E-03 - CL CA 1 0.37251E-02 0.72968E-05 - CL MG 1 0.94930E-03 0.60362E-06 - CL OWT3 1 0.58616E-02 0.16135E-04 - CA CA 1 0.10052E-02 0.49800E-06 - CA OWT3 1 0.15817E-02 0.11012E-05 - CA OD 1 0.15111E-02 0.61175E-06 - MG MG 1 0.65281E-04 0.34080E-08 - MG OWT3 1 0.40309E-03 0.91099E-07 - MG OD 1 0.38507E-03 0.50607E-07 - F F 1 0.78301E-02 0.25209E-04 - F OWT3 1 0.44146E-02 0.00000E+00 - CP2 CP2 1 0.47095E-02 0.12884E-04 - CP3 CP3 1 0.68357E-02 0.18702E-04 - CR5 CR5 1 0.55132E-02 0.15120E-04 - CR6 CR6 1 0.55132E-02 0.15120E-04 - HCR HCR 1 0.84726E-04 0.15113E-07 - HCR OWT3 1 0.45921E-03 0.19184E-06 - HCR OD 1 0.43869E-03 0.10657E-06 - OWT3 OWT3 1 0.24889E-02 0.24352E-05 - OWT3 OD 1 0.23777E-02 0.13528E-05 - SD SD 1 0.10561E-01 0.21499E-04 - OD OD 1 0.22715E-02 0.75147E-06 - CD CD 1 0.90507E-02 0.21758E-04 - -[ pairtypes ] - ; i j func cs6 cs12 - O O 1 0.22617E-02 0.74158E-06 - O OM 1 0.22617E-02 0.74158E-06 - O OA 1 0.22617E-02 0.74158E-06 - O OW 1 0.24329E-02 0.74158E-06 - O N 1 0.23473E-02 0.11203E-05 - O NT 1 0.23473E-02 0.11203E-05 - O NL 1 0.23473E-02 0.11203E-05 - O NR5 1 0.23473E-02 0.11203E-05 - O NR5* 1 0.23473E-02 0.11203E-05 - O NP 1 0.23473E-02 0.11203E-05 - O C 1 0.23006E-02 0.15818E-05 - O CH1 1 0.25662E-02 0.16646E-05 - O CH2 1 0.32685E-02 0.22969E-05 - O CH3 1 0.39368E-02 0.29910E-05 - O CR51 1 0.35361E-02 0.24854E-05 - O CR61 1 0.35361E-02 0.24854E-05 - O CB 1 0.23006E-02 0.15818E-05 - O CHE 1 0.23006E-02 0.15818E-05 - O H 1 0.00000E+00 0.00000E+00 - O HO 1 0.00000E+00 0.00000E+00 - O HW 1 0.00000E+00 0.00000E+00 - O HS 1 0.00000E+00 0.00000E+00 - O S 1 0.47520E-02 0.31143E-05 - O FE 1 0.00000E+00 0.00000E+00 - O ZN 1 0.00000E+00 0.83670E-07 - O NZ 1 0.23473E-02 0.11203E-05 - O NE 1 0.23473E-02 0.11203E-05 - O P 1 0.57734E-02 0.40567E-05 - O OS 1 0.22617E-02 0.74158E-06 - O CS1 1 0.25662E-02 0.16646E-05 - O NR6 1 0.23473E-02 0.11203E-05 - O NR6* 1 0.23473E-02 0.11203E-05 - O CS2 1 0.32685E-02 0.22969E-05 - O SI 1 0.57734E-02 0.40567E-05 - O NA 1 0.40370E-03 0.12483E-06 - O CL 1 0.55876E-02 0.89042E-05 - O CA 1 0.15078E-02 0.60771E-06 - O MG 1 0.38425E-03 0.50272E-07 - O F 1 0.42082E-02 0.43237E-05 - O CP2 1 0.32637E-02 0.30910E-05 - O CP3 1 0.39320E-02 0.37241E-05 - O CR5 1 0.35361E-02 0.24854E-05 - O CR6 1 0.35361E-02 0.24854E-05 - O HCR 1 0.43775E-03 0.10586E-06 - O OWT3 1 0.23726E-02 0.13438E-05 - O SD 1 0.48872E-02 0.39929E-05 - O OD 1 0.22666E-02 0.74651E-06 - O CD 1 0.45244E-02 0.40168E-05 - OM OM 1 0.22617E-02 0.74158E-06 - OM OA 1 0.22617E-02 0.74158E-06 - OM OW 1 0.24329E-02 0.74158E-06 - OM N 1 0.23473E-02 0.11203E-05 - OM NT 1 0.23473E-02 0.11203E-05 - OM NL 1 0.23473E-02 0.11203E-05 - OM NR5 1 0.23473E-02 0.11203E-05 - OM NR5* 1 0.23473E-02 0.11203E-05 - OM NP 1 0.23473E-02 0.11203E-05 - OM C 1 0.23006E-02 0.15818E-05 - OM CH1 1 0.25662E-02 0.16646E-05 - OM CH2 1 0.32685E-02 0.22969E-05 - OM CH3 1 0.39368E-02 0.29910E-05 - OM CR51 1 0.35361E-02 0.24854E-05 - OM CR61 1 0.35361E-02 0.24854E-05 - OM CB 1 0.23006E-02 0.15818E-05 - OM CHE 1 0.23006E-02 0.15818E-05 - OM H 1 0.00000E+00 0.00000E+00 - OM HO 1 0.00000E+00 0.00000E+00 - OM HW 1 0.00000E+00 0.00000E+00 - OM HS 1 0.00000E+00 0.00000E+00 - OM S 1 0.47520E-02 0.31143E-05 - OM FE 1 0.00000E+00 0.00000E+00 - OM ZN 1 0.00000E+00 0.83670E-07 - OM NZ 1 0.23473E-02 0.11203E-05 - OM NE 1 0.23473E-02 0.11203E-05 - OM P 1 0.57734E-02 0.40567E-05 - OM OS 1 0.22617E-02 0.74158E-06 - OM CS1 1 0.25662E-02 0.16646E-05 - OM NR6 1 0.23473E-02 0.11203E-05 - OM NR6* 1 0.23473E-02 0.11203E-05 - OM CS2 1 0.32685E-02 0.22969E-05 - OM SI 1 0.57734E-02 0.40567E-05 - OM NA 1 0.40370E-03 0.12483E-06 - OM CL 1 0.55876E-02 0.89042E-05 - OM CA 1 0.15078E-02 0.60771E-06 - OM MG 1 0.38425E-03 0.50272E-07 - OM F 1 0.42082E-02 0.43237E-05 - OM CP2 1 0.32637E-02 0.30910E-05 - OM CP3 1 0.39320E-02 0.37241E-05 - OM CR5 1 0.35361E-02 0.24854E-05 - OM CR6 1 0.35361E-02 0.24854E-05 - OM HCR 1 0.43775E-03 0.10586E-06 - OM OWT3 1 0.23726E-02 0.13438E-05 - OM SD 1 0.48872E-02 0.39929E-05 - OM OD 1 0.22666E-02 0.74651E-06 - OM CD 1 0.45244E-02 0.40168E-05 - OA OA 1 0.22617E-02 0.74158E-06 - OA OW 1 0.24329E-02 0.74158E-06 - OA N 1 0.23473E-02 0.11203E-05 - OA NT 1 0.23473E-02 0.11203E-05 - OA NL 1 0.23473E-02 0.11203E-05 - OA NR5 1 0.23473E-02 0.11203E-05 - OA NR5* 1 0.23473E-02 0.11203E-05 - OA NP 1 0.23473E-02 0.11203E-05 - OA C 1 0.23006E-02 0.15818E-05 - OA CH1 1 0.25662E-02 0.16646E-05 - OA CH2 1 0.32685E-02 0.22969E-05 - OA CH3 1 0.39368E-02 0.29910E-05 - OA CR51 1 0.35361E-02 0.24854E-05 - OA CR61 1 0.35361E-02 0.24854E-05 - OA CB 1 0.23006E-02 0.15818E-05 - OA CHE 1 0.23006E-02 0.15818E-05 - OA H 1 0.00000E+00 0.00000E+00 - OA HO 1 0.00000E+00 0.00000E+00 - OA HW 1 0.00000E+00 0.00000E+00 - OA HS 1 0.00000E+00 0.00000E+00 - OA S 1 0.47520E-02 0.31143E-05 - OA FE 1 0.00000E+00 0.00000E+00 - OA ZN 1 0.00000E+00 0.83670E-07 - OA NZ 1 0.23473E-02 0.11203E-05 - OA NE 1 0.23473E-02 0.11203E-05 - OA P 1 0.57734E-02 0.40567E-05 - OA OS 1 0.22617E-02 0.74158E-06 - OA CS1 1 0.25662E-02 0.16646E-05 - OA NR6 1 0.23473E-02 0.11203E-05 - OA NR6* 1 0.23473E-02 0.11203E-05 - OA CS2 1 0.32685E-02 0.22969E-05 - OA SI 1 0.57734E-02 0.40567E-05 - OA NA 1 0.40370E-03 0.12483E-06 - OA CL 1 0.55876E-02 0.89042E-05 - OA CA 1 0.15078E-02 0.60771E-06 - OA MG 1 0.38425E-03 0.50272E-07 - OA F 1 0.42082E-02 0.43237E-05 - OA CP2 1 0.32637E-02 0.30910E-05 - OA CP3 1 0.39320E-02 0.37241E-05 - OA CR5 1 0.35361E-02 0.24854E-05 - OA CR6 1 0.35361E-02 0.24854E-05 - OA HCR 1 0.43775E-03 0.10586E-06 - OA OWT3 1 0.23726E-02 0.13438E-05 - OA SD 1 0.48872E-02 0.39929E-05 - OA OD 1 0.22666E-02 0.74651E-06 - OA CD 1 0.45244E-02 0.40168E-05 - OW OW 1 0.26171E-02 0.74158E-06 - OW N 1 0.25250E-02 0.11203E-05 - OW NT 1 0.25250E-02 0.11203E-05 - OW NL 1 0.25250E-02 0.11203E-05 - OW NR5 1 0.25250E-02 0.11203E-05 - OW NR5* 1 0.25250E-02 0.11203E-05 - OW NP 1 0.25250E-02 0.11203E-05 - OW C 1 0.24748E-02 0.15818E-05 - OW CH1 1 0.27605E-02 0.16646E-05 - OW CH2 1 0.35160E-02 0.22969E-05 - OW CH3 1 0.42349E-02 0.29910E-05 - OW CR51 1 0.38037E-02 0.24854E-05 - OW CR61 1 0.38037E-02 0.24854E-05 - OW CB 1 0.24748E-02 0.15818E-05 - OW CHE 1 0.24748E-02 0.15818E-05 - OW H 1 0.00000E+00 0.00000E+00 - OW HO 1 0.00000E+00 0.00000E+00 - OW HW 1 0.00000E+00 0.00000E+00 - OW HS 1 0.00000E+00 0.00000E+00 - OW S 1 0.51118E-02 0.31143E-05 - OW FE 1 0.00000E+00 0.00000E+00 - OW ZN 1 0.00000E+00 0.83670E-07 - OW NZ 1 0.25250E-02 0.11203E-05 - OW NE 1 0.25250E-02 0.11203E-05 - OW P 1 0.62105E-02 0.40567E-05 - OW OS 1 0.24329E-02 0.74158E-06 - OW CS1 1 0.27605E-02 0.16646E-05 - OW NR6 1 0.25250E-02 0.11203E-05 - OW NR6* 1 0.25250E-02 0.11203E-05 - OW CS2 1 0.35160E-02 0.22969E-05 - OW SI 1 0.62105E-02 0.40567E-05 - OW NA 1 0.43426E-03 0.12483E-06 - OW CL 1 0.60106E-02 0.89042E-05 - OW CA 1 0.16219E-02 0.60771E-06 - OW MG 1 0.41334E-03 0.50272E-07 - OW F 1 0.45268E-02 0.43237E-05 - OW CP2 1 0.35107E-02 0.30910E-05 - OW CP3 1 0.42296E-02 0.37241E-05 - OW CR5 1 0.38037E-02 0.24854E-05 - OW CR6 1 0.38037E-02 0.24854E-05 - OW HCR 1 0.47089E-03 0.10586E-06 - OW OWT3 1 0.25522E-02 0.13438E-05 - OW SD 1 0.52572E-02 0.39929E-05 - OW OD 1 0.24382E-02 0.74651E-06 - OW CD 1 0.48669E-02 0.40168E-05 - N N 1 0.24362E-02 0.16924E-05 - N NT 1 0.24362E-02 0.16924E-05 - N NL 1 0.24362E-02 0.16924E-05 - N NR5 1 0.24362E-02 0.16924E-05 - N NR5* 1 0.24362E-02 0.16924E-05 - N NP 1 0.24362E-02 0.16924E-05 - N C 1 0.23877E-02 0.23896E-05 - N CH1 1 0.26633E-02 0.25147E-05 - N CH2 1 0.33923E-02 0.34700E-05 - N CH3 1 0.40858E-02 0.45184E-05 - N CR51 1 0.36699E-02 0.37547E-05 - N CR61 1 0.36699E-02 0.37547E-05 - N CB 1 0.23877E-02 0.23896E-05 - N CHE 1 0.23877E-02 0.23896E-05 - N H 1 0.00000E+00 0.00000E+00 - N HO 1 0.00000E+00 0.00000E+00 - N HW 1 0.00000E+00 0.00000E+00 - N HS 1 0.00000E+00 0.00000E+00 - N S 1 0.49319E-02 0.47047E-05 - N FE 1 0.00000E+00 0.00000E+00 - N ZN 1 0.00000E+00 0.12640E-06 - N NZ 1 0.24362E-02 0.16924E-05 - N NE 1 0.24362E-02 0.16924E-05 - N P 1 0.59920E-02 0.61283E-05 - N OS 1 0.23473E-02 0.11203E-05 - N CS1 1 0.26633E-02 0.25147E-05 - N NR6 1 0.24362E-02 0.16924E-05 - N NR6* 1 0.24362E-02 0.16924E-05 - N CS2 1 0.33923E-02 0.34700E-05 - N SI 1 0.59920E-02 0.61283E-05 - N NA 1 0.41898E-03 0.18859E-06 - N CL 1 0.57991E-02 0.13451E-04 - N CA 1 0.15649E-02 0.91805E-06 - N MG 1 0.39879E-03 0.75946E-07 - N F 1 0.43675E-02 0.65317E-05 - N CP2 1 0.33872E-02 0.46696E-05 - N CP3 1 0.40808E-02 0.56259E-05 - N CR5 1 0.36699E-02 0.37547E-05 - N CR6 1 0.36699E-02 0.37547E-05 - N HCR 1 0.45432E-03 0.15993E-06 - N OWT3 1 0.24624E-02 0.20301E-05 - N SD 1 0.50722E-02 0.60320E-05 - N OD 1 0.23524E-02 0.11277E-05 - N CD 1 0.46956E-02 0.60682E-05 - NT NT 1 0.24362E-02 0.16924E-05 - NT NL 1 0.24362E-02 0.16924E-05 - NT NR5 1 0.24362E-02 0.16924E-05 - NT NR5* 1 0.24362E-02 0.16924E-05 - NT NP 1 0.24362E-02 0.16924E-05 - NT C 1 0.23877E-02 0.23896E-05 - NT CH1 1 0.26633E-02 0.25147E-05 - NT CH2 1 0.33923E-02 0.34700E-05 - NT CH3 1 0.40858E-02 0.45184E-05 - NT CR51 1 0.36699E-02 0.37547E-05 - NT CR61 1 0.36699E-02 0.37547E-05 - NT CB 1 0.23877E-02 0.23896E-05 - NT CHE 1 0.23877E-02 0.23896E-05 - NT H 1 0.00000E+00 0.00000E+00 - NT HO 1 0.00000E+00 0.00000E+00 - NT HW 1 0.00000E+00 0.00000E+00 - NT HS 1 0.00000E+00 0.00000E+00 - NT S 1 0.49319E-02 0.47047E-05 - NT FE 1 0.00000E+00 0.00000E+00 - NT ZN 1 0.00000E+00 0.12640E-06 - NT NZ 1 0.24362E-02 0.16924E-05 - NT NE 1 0.24362E-02 0.16924E-05 - NT P 1 0.59920E-02 0.61283E-05 - NT OS 1 0.23473E-02 0.11203E-05 - NT CS1 1 0.26633E-02 0.25147E-05 - NT NR6 1 0.24362E-02 0.16924E-05 - NT NR6* 1 0.24362E-02 0.16924E-05 - NT CS2 1 0.33923E-02 0.34700E-05 - NT SI 1 0.59920E-02 0.61283E-05 - NT NA 1 0.41898E-03 0.18859E-06 - NT CL 1 0.57991E-02 0.13451E-04 - NT CA 1 0.15649E-02 0.91805E-06 - NT MG 1 0.39879E-03 0.75946E-07 - NT F 1 0.43675E-02 0.65317E-05 - NT CP2 1 0.33872E-02 0.46696E-05 - NT CP3 1 0.40808E-02 0.56259E-05 - NT CR5 1 0.36699E-02 0.37547E-05 - NT CR6 1 0.36699E-02 0.37547E-05 - NT HCR 1 0.45432E-03 0.15993E-06 - NT OWT3 1 0.24624E-02 0.20301E-05 - NT SD 1 0.50722E-02 0.60320E-05 - NT OD 1 0.23524E-02 0.11277E-05 - NT CD 1 0.46956E-02 0.60682E-05 - NL NL 1 0.24362E-02 0.16924E-05 - NL NR5 1 0.24362E-02 0.16924E-05 - NL NR5* 1 0.24362E-02 0.16924E-05 - NL NP 1 0.24362E-02 0.16924E-05 - NL C 1 0.23877E-02 0.23896E-05 - NL CH1 1 0.26633E-02 0.25147E-05 - NL CH2 1 0.33923E-02 0.34700E-05 - NL CH3 1 0.40858E-02 0.45184E-05 - NL CR51 1 0.36699E-02 0.37547E-05 - NL CR61 1 0.36699E-02 0.37547E-05 - NL CB 1 0.23877E-02 0.23896E-05 - NL CHE 1 0.23877E-02 0.23896E-05 - NL H 1 0.00000E+00 0.00000E+00 - NL HO 1 0.00000E+00 0.00000E+00 - NL HW 1 0.00000E+00 0.00000E+00 - NL HS 1 0.00000E+00 0.00000E+00 - NL S 1 0.49319E-02 0.47047E-05 - NL FE 1 0.00000E+00 0.00000E+00 - NL ZN 1 0.00000E+00 0.12640E-06 - NL NZ 1 0.24362E-02 0.16924E-05 - NL NE 1 0.24362E-02 0.16924E-05 - NL P 1 0.59920E-02 0.61283E-05 - NL OS 1 0.23473E-02 0.11203E-05 - NL CS1 1 0.26633E-02 0.25147E-05 - NL NR6 1 0.24362E-02 0.16924E-05 - NL NR6* 1 0.24362E-02 0.16924E-05 - NL CS2 1 0.33923E-02 0.34700E-05 - NL SI 1 0.59920E-02 0.61283E-05 - NL NA 1 0.41898E-03 0.18859E-06 - NL CL 1 0.57991E-02 0.13451E-04 - NL CA 1 0.15649E-02 0.91805E-06 - NL MG 1 0.39879E-03 0.75946E-07 - NL F 1 0.43675E-02 0.65317E-05 - NL CP2 1 0.33872E-02 0.46696E-05 - NL CP3 1 0.40808E-02 0.56259E-05 - NL CR5 1 0.36699E-02 0.37547E-05 - NL CR6 1 0.36699E-02 0.37547E-05 - NL HCR 1 0.45432E-03 0.15993E-06 - NL OWT3 1 0.24624E-02 0.20301E-05 - NL SD 1 0.50722E-02 0.60320E-05 - NL OD 1 0.23524E-02 0.11277E-05 - NL CD 1 0.46956E-02 0.60682E-05 - NR5 NR5 1 0.24362E-02 0.16924E-05 - NR5 NR5* 1 0.24362E-02 0.16924E-05 - NR5 NP 1 0.24362E-02 0.16924E-05 - NR5 C 1 0.23877E-02 0.23896E-05 - NR5 CH1 1 0.26633E-02 0.25147E-05 - NR5 CH2 1 0.33923E-02 0.34700E-05 - NR5 CH3 1 0.40858E-02 0.45184E-05 - NR5 CR51 1 0.36699E-02 0.37547E-05 - NR5 CR61 1 0.36699E-02 0.37547E-05 - NR5 CB 1 0.23877E-02 0.23896E-05 - NR5 CHE 1 0.23877E-02 0.23896E-05 - NR5 H 1 0.00000E+00 0.00000E+00 - NR5 HO 1 0.00000E+00 0.00000E+00 - NR5 HW 1 0.00000E+00 0.00000E+00 - NR5 HS 1 0.00000E+00 0.00000E+00 - NR5 S 1 0.49319E-02 0.47047E-05 - NR5 FE 1 0.00000E+00 0.00000E+00 - NR5 ZN 1 0.00000E+00 0.12640E-06 - NR5 NZ 1 0.24362E-02 0.16924E-05 - NR5 NE 1 0.24362E-02 0.16924E-05 - NR5 P 1 0.59920E-02 0.61283E-05 - NR5 OS 1 0.23473E-02 0.11203E-05 - NR5 CS1 1 0.26633E-02 0.25147E-05 - NR5 NR6 1 0.24362E-02 0.16924E-05 - NR5 NR6* 1 0.24362E-02 0.16924E-05 - NR5 CS2 1 0.33923E-02 0.34700E-05 - NR5 SI 1 0.59920E-02 0.61283E-05 - NR5 NA 1 0.41898E-03 0.18859E-06 - NR5 CL 1 0.57991E-02 0.13451E-04 - NR5 CA 1 0.15649E-02 0.91805E-06 - NR5 MG 1 0.39879E-03 0.75946E-07 - NR5 F 1 0.43675E-02 0.65317E-05 - NR5 CP2 1 0.33872E-02 0.46696E-05 - NR5 CP3 1 0.40808E-02 0.56259E-05 - NR5 CR5 1 0.36699E-02 0.37547E-05 - NR5 CR6 1 0.36699E-02 0.37547E-05 - NR5 HCR 1 0.45432E-03 0.15993E-06 - NR5 OWT3 1 0.24624E-02 0.20301E-05 - NR5 SD 1 0.50722E-02 0.60320E-05 - NR5 OD 1 0.23524E-02 0.11277E-05 - NR5 CD 1 0.46956E-02 0.60682E-05 - NR5* NR5* 1 0.24362E-02 0.16924E-05 - NR5* NP 1 0.24362E-02 0.16924E-05 - NR5* C 1 0.23877E-02 0.23896E-05 - NR5* CH1 1 0.26633E-02 0.25147E-05 - NR5* CH2 1 0.33923E-02 0.34700E-05 - NR5* CH3 1 0.40858E-02 0.45184E-05 - NR5* CR51 1 0.36699E-02 0.37547E-05 - NR5* CR61 1 0.36699E-02 0.37547E-05 - NR5* CB 1 0.23877E-02 0.23896E-05 - NR5* CHE 1 0.23877E-02 0.23896E-05 - NR5* H 1 0.00000E+00 0.00000E+00 - NR5* HO 1 0.00000E+00 0.00000E+00 - NR5* HW 1 0.00000E+00 0.00000E+00 - NR5* HS 1 0.00000E+00 0.00000E+00 - NR5* S 1 0.49319E-02 0.47047E-05 - NR5* FE 1 0.00000E+00 0.00000E+00 - NR5* ZN 1 0.00000E+00 0.12640E-06 - NR5* NZ 1 0.24362E-02 0.16924E-05 - NR5* NE 1 0.24362E-02 0.16924E-05 - NR5* P 1 0.59920E-02 0.61283E-05 - NR5* OS 1 0.23473E-02 0.11203E-05 - NR5* CS1 1 0.26633E-02 0.25147E-05 - NR5* NR6 1 0.24362E-02 0.16924E-05 - NR5* NR6* 1 0.24362E-02 0.16924E-05 - NR5* CS2 1 0.33923E-02 0.34700E-05 - NR5* SI 1 0.59920E-02 0.61283E-05 - NR5* NA 1 0.41898E-03 0.18859E-06 - NR5* CL 1 0.57991E-02 0.13451E-04 - NR5* CA 1 0.15649E-02 0.91805E-06 - NR5* MG 1 0.39879E-03 0.75946E-07 - NR5* F 1 0.43675E-02 0.65317E-05 - NR5* CP2 1 0.33872E-02 0.46696E-05 - NR5* CP3 1 0.40808E-02 0.56259E-05 - NR5* CR5 1 0.36699E-02 0.37547E-05 - NR5* CR6 1 0.36699E-02 0.37547E-05 - NR5* HCR 1 0.45432E-03 0.15993E-06 - NR5* OWT3 1 0.24624E-02 0.20301E-05 - NR5* SD 1 0.50722E-02 0.60320E-05 - NR5* OD 1 0.23524E-02 0.11277E-05 - NR5* CD 1 0.46956E-02 0.60682E-05 - NP NP 1 0.24362E-02 0.16924E-05 - NP C 1 0.23877E-02 0.23896E-05 - NP CH1 1 0.26633E-02 0.25147E-05 - NP CH2 1 0.33923E-02 0.34700E-05 - NP CH3 1 0.40858E-02 0.45184E-05 - NP CR51 1 0.36699E-02 0.37547E-05 - NP CR61 1 0.36699E-02 0.37547E-05 - NP CB 1 0.23877E-02 0.23896E-05 - NP CHE 1 0.23877E-02 0.23896E-05 - NP H 1 0.00000E+00 0.00000E+00 - NP HO 1 0.00000E+00 0.00000E+00 - NP HW 1 0.00000E+00 0.00000E+00 - NP HS 1 0.00000E+00 0.00000E+00 - NP S 1 0.49319E-02 0.47047E-05 - NP FE 1 0.00000E+00 0.00000E+00 - NP ZN 1 0.00000E+00 0.12640E-06 - NP NZ 1 0.24362E-02 0.16924E-05 - NP NE 1 0.24362E-02 0.16924E-05 - NP P 1 0.59920E-02 0.61283E-05 - NP OS 1 0.23473E-02 0.11203E-05 - NP CS1 1 0.26633E-02 0.25147E-05 - NP NR6 1 0.24362E-02 0.16924E-05 - NP NR6* 1 0.24362E-02 0.16924E-05 - NP CS2 1 0.33923E-02 0.34700E-05 - NP SI 1 0.59920E-02 0.61283E-05 - NP NA 1 0.41898E-03 0.18859E-06 - NP CL 1 0.57991E-02 0.13451E-04 - NP CA 1 0.15649E-02 0.91805E-06 - NP MG 1 0.39879E-03 0.75946E-07 - NP F 1 0.43675E-02 0.65317E-05 - NP CP2 1 0.33872E-02 0.46696E-05 - NP CP3 1 0.40808E-02 0.56259E-05 - NP CR5 1 0.36699E-02 0.37547E-05 - NP CR6 1 0.36699E-02 0.37547E-05 - NP HCR 1 0.45432E-03 0.15993E-06 - NP OWT3 1 0.24624E-02 0.20301E-05 - NP SD 1 0.50722E-02 0.60320E-05 - NP OD 1 0.23524E-02 0.11277E-05 - NP CD 1 0.46956E-02 0.60682E-05 - C C 1 0.23402E-02 0.33740E-05 - C CH1 1 0.26103E-02 0.35506E-05 - C CH2 1 0.33248E-02 0.48994E-05 - C CH3 1 0.40046E-02 0.63798E-05 - C CR51 1 0.35969E-02 0.53015E-05 - C CR61 1 0.35969E-02 0.53015E-05 - C CB 1 0.23402E-02 0.33740E-05 - C CHE 1 0.23402E-02 0.33740E-05 - C H 1 0.00000E+00 0.00000E+00 - C HO 1 0.00000E+00 0.00000E+00 - C HW 1 0.00000E+00 0.00000E+00 - C HS 1 0.00000E+00 0.00000E+00 - C S 1 0.48338E-02 0.66428E-05 - C FE 1 0.00000E+00 0.00000E+00 - C ZN 1 0.00000E+00 0.17847E-06 - C NZ 1 0.23877E-02 0.23896E-05 - C NE 1 0.23877E-02 0.23896E-05 - C P 1 0.58728E-02 0.86529E-05 - C OS 1 0.23006E-02 0.15818E-05 - C CS1 1 0.26103E-02 0.35506E-05 - C NR6 1 0.23877E-02 0.23896E-05 - C NR6* 1 0.23877E-02 0.23896E-05 - C CS2 1 0.33248E-02 0.48994E-05 - C SI 1 0.58728E-02 0.86529E-05 - C NA 1 0.41065E-03 0.26628E-06 - C CL 1 0.56838E-02 0.18993E-04 - C CA 1 0.15337E-02 0.12962E-05 - C MG 1 0.39086E-03 0.10723E-06 - C F 1 0.42806E-02 0.92225E-05 - C CP2 1 0.33198E-02 0.65932E-05 - C CP3 1 0.39996E-02 0.79435E-05 - C CR5 1 0.35969E-02 0.53015E-05 - C CR6 1 0.35969E-02 0.53015E-05 - C HCR 1 0.44528E-03 0.22581E-06 - C OWT3 1 0.24134E-02 0.28664E-05 - C SD 1 0.49713E-02 0.85169E-05 - C OD 1 0.23056E-02 0.15923E-05 - C CD 1 0.46022E-02 0.85680E-05 - CH1 CH1 1 0.29117E-02 0.37364E-05 - CH1 CH2 1 0.37086E-02 0.51559E-05 - CH1 CH3 1 0.44668E-02 0.67137E-05 - CH1 CR51 1 0.40121E-02 0.55789E-05 - CH1 CR61 1 0.40121E-02 0.55789E-05 - CH1 CB 1 0.26103E-02 0.35506E-05 - CH1 CHE 1 0.26103E-02 0.35506E-05 - CH1 H 1 0.00000E+00 0.00000E+00 - CH1 HO 1 0.00000E+00 0.00000E+00 - CH1 HW 1 0.00000E+00 0.00000E+00 - CH1 HS 1 0.00000E+00 0.00000E+00 - CH1 S 1 0.53918E-02 0.69905E-05 - CH1 FE 1 0.00000E+00 0.00000E+00 - CH1 ZN 1 0.00000E+00 0.18781E-06 - CH1 NZ 1 0.26633E-02 0.25147E-05 - CH1 NE 1 0.26633E-02 0.25147E-05 - CH1 P 1 0.65507E-02 0.91058E-05 - CH1 OS 1 0.25662E-02 0.16646E-05 - CH1 CS1 1 0.29117E-02 0.37364E-05 - CH1 NR6 1 0.26633E-02 0.25147E-05 - CH1 NR6* 1 0.26633E-02 0.25147E-05 - CH1 CS2 1 0.37086E-02 0.51559E-05 - CH1 SI 1 0.65507E-02 0.91058E-05 - CH1 NA 1 0.45805E-03 0.28021E-06 - CH1 CL 1 0.63399E-02 0.19987E-04 - CH1 CA 1 0.17108E-02 0.13641E-05 - CH1 MG 1 0.43598E-03 0.11284E-06 - CH1 F 1 0.47748E-02 0.97052E-05 - CH1 CP2 1 0.37030E-02 0.69383E-05 - CH1 CP3 1 0.44613E-02 0.83593E-05 - CH1 CR5 1 0.40121E-02 0.55789E-05 - CH1 CR6 1 0.40121E-02 0.55789E-05 - CH1 HCR 1 0.49668E-03 0.23763E-06 - CH1 OWT3 1 0.26920E-02 0.30164E-05 - CH1 SD 1 0.55452E-02 0.89627E-05 - CH1 OD 1 0.25717E-02 0.16757E-05 - CH1 CD 1 0.51335E-02 0.90164E-05 - CH2 CH2 1 0.47236E-02 0.71145E-05 - CH2 CH3 1 0.56894E-02 0.92642E-05 - CH2 CR51 1 0.51102E-02 0.76983E-05 - CH2 CR61 1 0.51102E-02 0.76983E-05 - CH2 CB 1 0.33248E-02 0.48994E-05 - CH2 CHE 1 0.33248E-02 0.48994E-05 - CH2 H 1 0.00000E+00 0.00000E+00 - CH2 HO 1 0.00000E+00 0.00000E+00 - CH2 HW 1 0.00000E+00 0.00000E+00 - CH2 HS 1 0.00000E+00 0.00000E+00 - CH2 S 1 0.68675E-02 0.96461E-05 - CH2 FE 1 0.00000E+00 0.00000E+00 - CH2 ZN 1 0.00000E+00 0.25916E-06 - CH2 NZ 1 0.33923E-02 0.34700E-05 - CH2 NE 1 0.33923E-02 0.34700E-05 - CH2 P 1 0.83436E-02 0.12565E-04 - CH2 OS 1 0.32685E-02 0.22969E-05 - CH2 CS1 1 0.37086E-02 0.51559E-05 - CH2 NR6 1 0.33923E-02 0.34700E-05 - CH2 NR6* 1 0.33923E-02 0.34700E-05 - CH2 CS2 1 0.47236E-02 0.71145E-05 - CH2 SI 1 0.83436E-02 0.12565E-04 - CH2 NA 1 0.58342E-03 0.38666E-06 - CH2 CL 1 0.80751E-02 0.27580E-04 - CH2 CA 1 0.21790E-02 0.18823E-05 - CH2 MG 1 0.55530E-03 0.15571E-06 - CH2 F 1 0.60816E-02 0.13392E-04 - CH2 CP2 1 0.47165E-02 0.95741E-05 - CH2 CP3 1 0.56823E-02 0.11535E-04 - CH2 CR5 1 0.51102E-02 0.76983E-05 - CH2 CR6 1 0.51102E-02 0.76983E-05 - CH2 HCR 1 0.63262E-03 0.32790E-06 - CH2 OWT3 1 0.34288E-02 0.41623E-05 - CH2 SD 1 0.70629E-02 0.12368E-04 - CH2 OD 1 0.32756E-02 0.23122E-05 - CH2 CD 1 0.65385E-02 0.12442E-04 - CH3 CH3 1 0.68526E-02 0.12063E-04 - CH3 CR51 1 0.61550E-02 0.10024E-04 - CH3 CR61 1 0.61550E-02 0.10024E-04 - CH3 CB 1 0.40046E-02 0.63798E-05 - CH3 CHE 1 0.40046E-02 0.63798E-05 - CH3 H 1 0.00000E+00 0.00000E+00 - CH3 HO 1 0.00000E+00 0.00000E+00 - CH3 HW 1 0.00000E+00 0.00000E+00 - CH3 HS 1 0.00000E+00 0.00000E+00 - CH3 S 1 0.82716E-02 0.12561E-04 - CH3 FE 1 0.00000E+00 0.00000E+00 - CH3 ZN 1 0.00000E+00 0.33746E-06 - CH3 NZ 1 0.40858E-02 0.45184E-05 - CH3 NE 1 0.40858E-02 0.45184E-05 - CH3 P 1 0.10050E-01 0.16362E-04 - CH3 OS 1 0.39368E-02 0.29910E-05 - CH3 CS1 1 0.44668E-02 0.67137E-05 - CH3 NR6 1 0.40858E-02 0.45184E-05 - CH3 NR6* 1 0.40858E-02 0.45184E-05 - CH3 CS2 1 0.56894E-02 0.92642E-05 - CH3 SI 1 0.10050E-01 0.16362E-04 - CH3 NA 1 0.70270E-03 0.50349E-06 - CH3 CL 1 0.97261E-02 0.35913E-04 - CH3 CA 1 0.26246E-02 0.24510E-05 - CH3 MG 1 0.66884E-03 0.20276E-06 - CH3 F 1 0.73251E-02 0.17439E-04 - CH3 CP2 1 0.56809E-02 0.12467E-04 - CH3 CP3 1 0.68442E-02 0.15020E-04 - CH3 CR5 1 0.61550E-02 0.10024E-04 - CH3 CR6 1 0.61550E-02 0.10024E-04 - CH3 HCR 1 0.76197E-03 0.42698E-06 - CH3 OWT3 1 0.41299E-02 0.54200E-05 - CH3 SD 1 0.85070E-02 0.16104E-04 - CH3 OD 1 0.39453E-02 0.30109E-05 - CH3 CD 1 0.78754E-02 0.16201E-04 - CR51 CR51 1 0.55284E-02 0.83300E-05 - CR51 CR61 1 0.55284E-02 0.83300E-05 - CR51 CB 1 0.35969E-02 0.53015E-05 - CR51 CHE 1 0.35969E-02 0.53015E-05 - CR51 H 1 0.00000E+00 0.00000E+00 - CR51 HO 1 0.00000E+00 0.00000E+00 - CR51 HW 1 0.00000E+00 0.00000E+00 - CR51 HS 1 0.00000E+00 0.00000E+00 - CR51 S 1 0.74295E-02 0.10438E-04 - CR51 FE 1 0.00000E+00 0.00000E+00 - CR51 ZN 1 0.00000E+00 0.28042E-06 - CR51 NZ 1 0.36699E-02 0.37547E-05 - CR51 NE 1 0.36699E-02 0.37547E-05 - CR51 P 1 0.90264E-02 0.13596E-04 - CR51 OS 1 0.35361E-02 0.24854E-05 - CR51 CS1 1 0.40121E-02 0.55789E-05 - CR51 NR6 1 0.36699E-02 0.37547E-05 - CR51 NR6* 1 0.36699E-02 0.37547E-05 - CR51 CS2 1 0.51102E-02 0.76983E-05 - CR51 SI 1 0.90264E-02 0.13596E-04 - CR51 NA 1 0.63117E-03 0.41839E-06 - CR51 CL 1 0.87360E-02 0.29843E-04 - CR51 CA 1 0.23574E-02 0.20368E-05 - CR51 MG 1 0.60075E-03 0.16849E-06 - CR51 F 1 0.65793E-02 0.14491E-04 - CR51 CP2 1 0.51026E-02 0.10360E-04 - CR51 CP3 1 0.61474E-02 0.12481E-04 - CR51 CR5 1 0.55284E-02 0.83300E-05 - CR51 CR6 1 0.55284E-02 0.83300E-05 - CR51 HCR 1 0.68440E-03 0.35481E-06 - CR51 OWT3 1 0.37094E-02 0.45039E-05 - CR51 SD 1 0.76409E-02 0.13382E-04 - CR51 OD 1 0.35437E-02 0.25020E-05 - CR51 CD 1 0.70736E-02 0.13463E-04 - CR61 CR61 1 0.55284E-02 0.83300E-05 - CR61 CB 1 0.35969E-02 0.53015E-05 - CR61 CHE 1 0.35969E-02 0.53015E-05 - CR61 H 1 0.00000E+00 0.00000E+00 - CR61 HO 1 0.00000E+00 0.00000E+00 - CR61 HW 1 0.00000E+00 0.00000E+00 - CR61 HS 1 0.00000E+00 0.00000E+00 - CR61 S 1 0.74295E-02 0.10438E-04 - CR61 FE 1 0.00000E+00 0.00000E+00 - CR61 ZN 1 0.00000E+00 0.28042E-06 - CR61 NZ 1 0.36699E-02 0.37547E-05 - CR61 NE 1 0.36699E-02 0.37547E-05 - CR61 P 1 0.90264E-02 0.13596E-04 - CR61 OS 1 0.35361E-02 0.24854E-05 - CR61 CS1 1 0.40121E-02 0.55789E-05 - CR61 NR6 1 0.36699E-02 0.37547E-05 - CR61 NR6* 1 0.36699E-02 0.37547E-05 - CR61 CS2 1 0.51102E-02 0.76983E-05 - CR61 SI 1 0.90264E-02 0.13596E-04 - CR61 NA 1 0.63117E-03 0.41839E-06 - CR61 CL 1 0.87360E-02 0.29843E-04 - CR61 CA 1 0.23574E-02 0.20368E-05 - CR61 MG 1 0.60075E-03 0.16849E-06 - CR61 F 1 0.65793E-02 0.14491E-04 - CR61 CP2 1 0.51026E-02 0.10360E-04 - CR61 CP3 1 0.61474E-02 0.12481E-04 - CR61 CR5 1 0.55284E-02 0.83300E-05 - CR61 CR6 1 0.55284E-02 0.83300E-05 - CR61 HCR 1 0.68440E-03 0.35481E-06 - CR61 OWT3 1 0.37094E-02 0.45039E-05 - CR61 SD 1 0.76409E-02 0.13382E-04 - CR61 OD 1 0.35437E-02 0.25020E-05 - CR61 CD 1 0.70736E-02 0.13463E-04 - CB CB 1 0.23402E-02 0.33740E-05 - CHE CHE 1 0.23402E-02 0.33740E-05 - CHE CB 1 0.23402E-02 0.33740E-05 - CB H 1 0.00000E+00 0.00000E+00 - CB HO 1 0.00000E+00 0.00000E+00 - CB HW 1 0.00000E+00 0.00000E+00 - CB HS 1 0.00000E+00 0.00000E+00 - CB S 1 0.48338E-02 0.66428E-05 - CB FE 1 0.00000E+00 0.00000E+00 - CB ZN 1 0.00000E+00 0.17847E-06 - CB NZ 1 0.23877E-02 0.23896E-05 - CB NE 1 0.23877E-02 0.23896E-05 - CB P 1 0.58728E-02 0.86529E-05 - CB OS 1 0.23006E-02 0.15818E-05 - CB CS1 1 0.26103E-02 0.35506E-05 - CB NR6 1 0.23877E-02 0.23896E-05 - CB NR6* 1 0.23877E-02 0.23896E-05 - CB CS2 1 0.33248E-02 0.48994E-05 - CB SI 1 0.58728E-02 0.86529E-05 - CB NA 1 0.41065E-03 0.26628E-06 - CB CL 1 0.56838E-02 0.18993E-04 - CB CA 1 0.15337E-02 0.12962E-05 - CB MG 1 0.39086E-03 0.10723E-06 - CB F 1 0.42806E-02 0.92225E-05 - CB CP2 1 0.33198E-02 0.65932E-05 - CB CP3 1 0.39996E-02 0.79435E-05 - CB CR5 1 0.35969E-02 0.53015E-05 - CB CR6 1 0.35969E-02 0.53015E-05 - CB HCR 1 0.44528E-03 0.22581E-06 - CB OWT3 1 0.24134E-02 0.28664E-05 - CB SD 1 0.49713E-02 0.85169E-05 - CB OD 1 0.23056E-02 0.15923E-05 - CB CD 1 0.46022E-02 0.85680E-05 - CHE H 1 0.00000E+00 0.00000E+00 - CHE HO 1 0.00000E+00 0.00000E+00 - CHE HW 1 0.00000E+00 0.00000E+00 - CHE HS 1 0.00000E+00 0.00000E+00 - CHE S 1 0.48338E-02 0.66428E-05 - CHE FE 1 0.00000E+00 0.00000E+00 - CHE ZN 1 0.00000E+00 0.17847E-06 - CHE NZ 1 0.23877E-02 0.23896E-05 - CHE NE 1 0.23877E-02 0.23896E-05 - CHE P 1 0.58728E-02 0.86529E-05 - CHE OS 1 0.23006E-02 0.15818E-05 - CHE CS1 1 0.26103E-02 0.35506E-05 - CHE NR6 1 0.23877E-02 0.23896E-05 - CHE NR6* 1 0.23877E-02 0.23896E-05 - CHE CS2 1 0.33248E-02 0.48994E-05 - CHE SI 1 0.58728E-02 0.86529E-05 - CHE NA 1 0.41065E-03 0.26628E-06 - CHE CL 1 0.56838E-02 0.18993E-04 - CHE CA 1 0.15337E-02 0.12962E-05 - CHE MG 1 0.39086E-03 0.10723E-06 - CHE F 1 0.42806E-02 0.92225E-05 - CHE CP2 1 0.33198E-02 0.65932E-05 - CHE CP3 1 0.39996E-02 0.79435E-05 - CHE CR5 1 0.35969E-02 0.53015E-05 - CHE CR6 1 0.35969E-02 0.53015E-05 - CHE HCR 1 0.44528E-03 0.22581E-06 - CHE OWT3 1 0.24134E-02 0.28664E-05 - CHE SD 1 0.49713E-02 0.85169E-05 - CHE OD 1 0.23056E-02 0.15923E-05 - CHE CD 1 0.46022E-02 0.85680E-05 - H H 1 0.00000E+00 0.00000E+00 - H HO 1 0.00000E+00 0.00000E+00 - H HW 1 0.00000E+00 0.00000E+00 - H HS 1 0.00000E+00 0.00000E+00 - H S 1 0.00000E+00 0.00000E+00 - H FE 1 0.00000E+00 0.00000E+00 - H ZN 1 0.00000E+00 0.00000E+00 - H NZ 1 0.00000E+00 0.00000E+00 - H NE 1 0.00000E+00 0.00000E+00 - H P 1 0.00000E+00 0.00000E+00 - H OS 1 0.00000E+00 0.00000E+00 - H CS1 1 0.00000E+00 0.00000E+00 - H NR6 1 0.00000E+00 0.00000E+00 - H NR6* 1 0.00000E+00 0.00000E+00 - H CS2 1 0.00000E+00 0.00000E+00 - H SI 1 0.00000E+00 0.00000E+00 - H NA 1 0.00000E+00 0.00000E+00 - H CL 1 0.00000E+00 0.00000E+00 - H CA 1 0.00000E+00 0.00000E+00 - H MG 1 0.00000E+00 0.00000E+00 - H F 1 0.00000E+00 0.00000E+00 - H CP2 1 0.00000E+00 0.00000E+00 - H CP3 1 0.00000E+00 0.00000E+00 - H CR5 1 0.00000E+00 0.00000E+00 - H CR6 1 0.00000E+00 0.00000E+00 - H HCR 1 0.00000E+00 0.00000E+00 - H OWT3 1 0.00000E+00 0.00000E+00 - H SD 1 0.00000E+00 0.00000E+00 - H OD 1 0.00000E+00 0.00000E+00 - H CD 1 0.00000E+00 0.00000E+00 - HO HO 1 0.00000E+00 0.00000E+00 - HO HW 1 0.00000E+00 0.00000E+00 - HO HS 1 0.00000E+00 0.00000E+00 - HO S 1 0.00000E+00 0.00000E+00 - HO FE 1 0.00000E+00 0.00000E+00 - HO ZN 1 0.00000E+00 0.00000E+00 - HO NZ 1 0.00000E+00 0.00000E+00 - HO NE 1 0.00000E+00 0.00000E+00 - HO P 1 0.00000E+00 0.00000E+00 - HO OS 1 0.00000E+00 0.00000E+00 - HO CS1 1 0.00000E+00 0.00000E+00 - HO NR6 1 0.00000E+00 0.00000E+00 - HO NR6* 1 0.00000E+00 0.00000E+00 - HO CS2 1 0.00000E+00 0.00000E+00 - HO SI 1 0.00000E+00 0.00000E+00 - HO NA 1 0.00000E+00 0.00000E+00 - HO CL 1 0.00000E+00 0.00000E+00 - HO CA 1 0.00000E+00 0.00000E+00 - HO MG 1 0.00000E+00 0.00000E+00 - HO F 1 0.00000E+00 0.00000E+00 - HO CP2 1 0.00000E+00 0.00000E+00 - HO CP3 1 0.00000E+00 0.00000E+00 - HO CR5 1 0.00000E+00 0.00000E+00 - HO CR6 1 0.00000E+00 0.00000E+00 - HO HCR 1 0.00000E+00 0.00000E+00 - HO OWT3 1 0.00000E+00 0.00000E+00 - HO SD 1 0.00000E+00 0.00000E+00 - HO OD 1 0.00000E+00 0.00000E+00 - HO CD 1 0.00000E+00 0.00000E+00 - HW HW 1 0.00000E+00 0.00000E+00 - HW HS 1 0.00000E+00 0.00000E+00 - HW S 1 0.00000E+00 0.00000E+00 - HW FE 1 0.00000E+00 0.00000E+00 - HW ZN 1 0.00000E+00 0.00000E+00 - HW NZ 1 0.00000E+00 0.00000E+00 - HW NE 1 0.00000E+00 0.00000E+00 - HW P 1 0.00000E+00 0.00000E+00 - HW OS 1 0.00000E+00 0.00000E+00 - HW CS1 1 0.00000E+00 0.00000E+00 - HW NR6 1 0.00000E+00 0.00000E+00 - HW NR6* 1 0.00000E+00 0.00000E+00 - HW CS2 1 0.00000E+00 0.00000E+00 - HW SI 1 0.00000E+00 0.00000E+00 - HW NA 1 0.00000E+00 0.00000E+00 - HW CL 1 0.00000E+00 0.00000E+00 - HW CA 1 0.00000E+00 0.00000E+00 - HW MG 1 0.00000E+00 0.00000E+00 - HW F 1 0.00000E+00 0.00000E+00 - HW CP2 1 0.00000E+00 0.00000E+00 - HW CP3 1 0.00000E+00 0.00000E+00 - HW CR5 1 0.00000E+00 0.00000E+00 - HW CR6 1 0.00000E+00 0.00000E+00 - HW HCR 1 0.00000E+00 0.00000E+00 - HW OWT3 1 0.00000E+00 0.00000E+00 - HW SD 1 0.00000E+00 0.00000E+00 - HW OD 1 0.00000E+00 0.00000E+00 - HW CD 1 0.00000E+00 0.00000E+00 - HS HS 1 0.00000E+00 0.00000E+00 - HS S 1 0.00000E+00 0.00000E+00 - HS FE 1 0.00000E+00 0.00000E+00 - HS ZN 1 0.00000E+00 0.00000E+00 - HS NZ 1 0.00000E+00 0.00000E+00 - HS NE 1 0.00000E+00 0.00000E+00 - HS P 1 0.00000E+00 0.00000E+00 - HS OS 1 0.00000E+00 0.00000E+00 - HS CS1 1 0.00000E+00 0.00000E+00 - HS NR6 1 0.00000E+00 0.00000E+00 - HS NR6* 1 0.00000E+00 0.00000E+00 - HS CS2 1 0.00000E+00 0.00000E+00 - HS SI 1 0.00000E+00 0.00000E+00 - HS NA 1 0.00000E+00 0.00000E+00 - HS CL 1 0.00000E+00 0.00000E+00 - HS CA 1 0.00000E+00 0.00000E+00 - HS MG 1 0.00000E+00 0.00000E+00 - HS F 1 0.00000E+00 0.00000E+00 - HS CP2 1 0.00000E+00 0.00000E+00 - HS CP3 1 0.00000E+00 0.00000E+00 - HS CR5 1 0.00000E+00 0.00000E+00 - HS CR6 1 0.00000E+00 0.00000E+00 - HS HCR 1 0.00000E+00 0.00000E+00 - HS OWT3 1 0.00000E+00 0.00000E+00 - HS SD 1 0.00000E+00 0.00000E+00 - HS OD 1 0.00000E+00 0.00000E+00 - HS CD 1 0.00000E+00 0.00000E+00 - S S 1 0.99844E-02 0.13078E-04 - S FE 1 0.00000E+00 0.00000E+00 - S ZN 1 0.00000E+00 0.35137E-06 - S NZ 1 0.49319E-02 0.47047E-05 - S NE 1 0.49319E-02 0.47047E-05 - S P 1 0.12130E-01 0.17036E-04 - S OS 1 0.47520E-02 0.31143E-05 - S CS1 1 0.53918E-02 0.69905E-05 - S NR6 1 0.49319E-02 0.47047E-05 - S NR6* 1 0.49319E-02 0.47047E-05 - S CS2 1 0.68675E-02 0.96461E-05 - S SI 1 0.12130E-01 0.17036E-04 - S NA 1 0.84821E-03 0.52425E-06 - S CL 1 0.11740E-01 0.37393E-04 - S CA 1 0.31680E-02 0.25521E-05 - S MG 1 0.80733E-03 0.21112E-06 - S F 1 0.88418E-02 0.18157E-04 - S CP2 1 0.68572E-02 0.12981E-04 - S CP3 1 0.82614E-02 0.15639E-04 - S CR5 1 0.74295E-02 0.10438E-04 - S CR6 1 0.74295E-02 0.10438E-04 - S HCR 1 0.91975E-03 0.44458E-06 - S OWT3 1 0.49850E-02 0.56434E-05 - S SD 1 0.10268E-01 0.16768E-04 - S OD 1 0.47622E-02 0.31350E-05 - S CD 1 0.95061E-02 0.16869E-04 - FE FE 1 0.00000E+00 0.00000E+00 - FE ZN 1 0.00000E+00 0.00000E+00 - FE NZ 1 0.00000E+00 0.00000E+00 - FE NE 1 0.00000E+00 0.00000E+00 - FE P 1 0.00000E+00 0.00000E+00 - FE OS 1 0.00000E+00 0.00000E+00 - FE CS1 1 0.00000E+00 0.00000E+00 - FE NR6 1 0.00000E+00 0.00000E+00 - FE NR6* 1 0.00000E+00 0.00000E+00 - FE CS2 1 0.00000E+00 0.00000E+00 - FE SI 1 0.00000E+00 0.00000E+00 - FE NA 1 0.00000E+00 0.00000E+00 - FE CL 1 0.00000E+00 0.00000E+00 - FE CA 1 0.00000E+00 0.00000E+00 - FE MG 1 0.00000E+00 0.00000E+00 - FE F 1 0.00000E+00 0.00000E+00 - FE CP2 1 0.00000E+00 0.00000E+00 - FE CP3 1 0.00000E+00 0.00000E+00 - FE CR5 1 0.00000E+00 0.00000E+00 - FE CR6 1 0.00000E+00 0.00000E+00 - FE HCR 1 0.00000E+00 0.00000E+00 - FE OWT3 1 0.00000E+00 0.00000E+00 - FE SD 1 0.00000E+00 0.00000E+00 - FE OD 1 0.00000E+00 0.00000E+00 - FE CD 1 0.00000E+00 0.00000E+00 - ZN ZN 1 0.00000E+00 0.94402E-08 - ZN NZ 1 0.00000E+00 0.12640E-06 - ZN NE 1 0.00000E+00 0.12640E-06 - ZN P 1 0.00000E+00 0.45770E-06 - ZN OS 1 0.00000E+00 0.83670E-07 - ZN CS1 1 0.00000E+00 0.18781E-06 - ZN NR6 1 0.00000E+00 0.12640E-06 - ZN NR6* 1 0.00000E+00 0.12640E-06 - ZN CS2 1 0.00000E+00 0.25916E-06 - ZN SI 1 0.00000E+00 0.45770E-06 - ZN NA 1 0.00000E+00 0.14085E-07 - ZN CL 1 0.00000E+00 0.10046E-05 - ZN CA 1 0.00000E+00 0.68565E-07 - ZN MG 1 0.00000E+00 0.56720E-08 - ZN F 1 0.00000E+00 0.48783E-06 - ZN CP2 1 0.00000E+00 0.34875E-06 - ZN CP3 1 0.00000E+00 0.42018E-06 - ZN CR5 1 0.00000E+00 0.28042E-06 - ZN CR6 1 0.00000E+00 0.28042E-06 - ZN HCR 1 0.00000E+00 0.11944E-07 - ZN OWT3 1 0.00000E+00 0.15162E-06 - ZN SD 1 0.00000E+00 0.45050E-06 - ZN OD 1 0.00000E+00 0.84226E-07 - ZN CD 1 0.00000E+00 0.45321E-06 - NZ NZ 1 0.24362E-02 0.16924E-05 - NZ NE 1 0.24362E-02 0.16924E-05 - NZ P 1 0.59920E-02 0.61283E-05 - NZ OS 1 0.23473E-02 0.11203E-05 - NZ CS1 1 0.26633E-02 0.25147E-05 - NZ NR6 1 0.24362E-02 0.16924E-05 - NZ NR6* 1 0.24362E-02 0.16924E-05 - NZ CS2 1 0.33923E-02 0.34700E-05 - NZ SI 1 0.59920E-02 0.61283E-05 - NZ NA 1 0.41898E-03 0.18859E-06 - NZ CL 1 0.57991E-02 0.13451E-04 - NZ CA 1 0.15649E-02 0.91805E-06 - NZ MG 1 0.39879E-03 0.75946E-07 - NZ F 1 0.43675E-02 0.65317E-05 - NZ CP2 1 0.33872E-02 0.46696E-05 - NZ CP3 1 0.40808E-02 0.56259E-05 - NZ CR5 1 0.36699E-02 0.37547E-05 - NZ CR6 1 0.36699E-02 0.37547E-05 - NZ HCR 1 0.45432E-03 0.15993E-06 - NZ OWT3 1 0.24624E-02 0.20301E-05 - NZ SD 1 0.50722E-02 0.60320E-05 - NZ OD 1 0.23524E-02 0.11277E-05 - NZ CD 1 0.46956E-02 0.60682E-05 - NE NE 1 0.24362E-02 0.16924E-05 - NE P 1 0.59920E-02 0.61283E-05 - NE OS 1 0.23473E-02 0.11203E-05 - NE CS1 1 0.26633E-02 0.25147E-05 - NE NR6 1 0.24362E-02 0.16924E-05 - NE NR6* 1 0.24362E-02 0.16924E-05 - NE CS2 1 0.33923E-02 0.34700E-05 - NE SI 1 0.59920E-02 0.61283E-05 - NE NA 1 0.41898E-03 0.18859E-06 - NE CL 1 0.57991E-02 0.13451E-04 - NE CA 1 0.15649E-02 0.91805E-06 - NE MG 1 0.39879E-03 0.75946E-07 - NE F 1 0.43675E-02 0.65317E-05 - NE CP2 1 0.33872E-02 0.46696E-05 - NE CP3 1 0.40808E-02 0.56259E-05 - NE CR5 1 0.36699E-02 0.37547E-05 - NE CR6 1 0.36699E-02 0.37547E-05 - NE HCR 1 0.45432E-03 0.15993E-06 - NE OWT3 1 0.24624E-02 0.20301E-05 - NE SD 1 0.50722E-02 0.60320E-05 - NE OD 1 0.23524E-02 0.11277E-05 - NE CD 1 0.46956E-02 0.60682E-05 - P P 1 0.14738E-01 0.22191E-04 - P OS 1 0.57734E-02 0.40567E-05 - P CS1 1 0.65507E-02 0.91058E-05 - P NR6 1 0.59920E-02 0.61283E-05 - P NR6* 1 0.59920E-02 0.61283E-05 - P CS2 1 0.83436E-02 0.12565E-04 - P SI 1 0.14738E-01 0.22191E-04 - P NA 1 0.10305E-02 0.68289E-06 - P CL 1 0.14264E-01 0.48709E-04 - P CA 1 0.38490E-02 0.33243E-05 - P MG 1 0.98087E-03 0.27500E-06 - P F 1 0.10742E-01 0.23652E-04 - P CP2 1 0.83311E-02 0.16909E-04 - P CP3 1 0.10037E-01 0.20372E-04 - P CR5 1 0.90264E-02 0.13596E-04 - P CR6 1 0.90264E-02 0.13596E-04 - P HCR 1 0.11174E-02 0.57911E-06 - P OWT3 1 0.60565E-02 0.73511E-05 - P SD 1 0.12476E-01 0.21842E-04 - P OD 1 0.57859E-02 0.40836E-05 - P CD 1 0.11549E-01 0.21973E-04 - OS OS 1 0.22617E-02 0.74158E-06 - OS CS1 1 0.25662E-02 0.16646E-05 - OS NR6 1 0.23473E-02 0.11203E-05 - OS NR6* 1 0.23473E-02 0.11203E-05 - OS CS2 1 0.32685E-02 0.22969E-05 - OS SI 1 0.57734E-02 0.40567E-05 - OS NA 1 0.40370E-03 0.12483E-06 - OS CL 1 0.55876E-02 0.89042E-05 - OS CA 1 0.15078E-02 0.60771E-06 - OS MG 1 0.38425E-03 0.50272E-07 - OS F 1 0.42082E-02 0.43237E-05 - OS CP2 1 0.32637E-02 0.30910E-05 - OS CP3 1 0.39320E-02 0.37241E-05 - OS CR5 1 0.35361E-02 0.24854E-05 - OS CR6 1 0.35361E-02 0.24854E-05 - OS HCR 1 0.43775E-03 0.10586E-06 - OS OWT3 1 0.23726E-02 0.13438E-05 - OS SD 1 0.48872E-02 0.39929E-05 - OS OD 1 0.22666E-02 0.74651E-06 - OS CD 1 0.45244E-02 0.40168E-05 - CS1 CS1 1 0.29117E-02 0.37364E-05 - CS1 NR6 1 0.26633E-02 0.25147E-05 - CS1 NR6* 1 0.26633E-02 0.25147E-05 - CS1 CS2 1 0.37086E-02 0.51559E-05 - CS1 SI 1 0.65507E-02 0.91058E-05 - CS1 NA 1 0.45805E-03 0.28021E-06 - CS1 CL 1 0.63399E-02 0.19987E-04 - CS1 CA 1 0.17108E-02 0.13641E-05 - CS1 MG 1 0.43598E-03 0.11284E-06 - CS1 F 1 0.47748E-02 0.97052E-05 - CS1 CP2 1 0.37030E-02 0.69383E-05 - CS1 CP3 1 0.44613E-02 0.83593E-05 - CS1 CR5 1 0.40121E-02 0.55789E-05 - CS1 CR6 1 0.40121E-02 0.55789E-05 - CS1 HCR 1 0.49668E-03 0.23763E-06 - CS1 OWT3 1 0.26920E-02 0.30164E-05 - CS1 SD 1 0.55452E-02 0.89627E-05 - CS1 OD 1 0.25717E-02 0.16757E-05 - CS1 CD 1 0.51335E-02 0.90164E-05 - NR6 NR6 1 0.24362E-02 0.16924E-05 - NR6 NR6* 1 0.24362E-02 0.16924E-05 - NR6 CS2 1 0.33923E-02 0.34700E-05 - NR6 SI 1 0.59920E-02 0.61283E-05 - NR6 NA 1 0.41898E-03 0.18859E-06 - NR6 CL 1 0.57991E-02 0.13451E-04 - NR6 CA 1 0.15649E-02 0.91805E-06 - NR6 MG 1 0.39879E-03 0.75946E-07 - NR6 F 1 0.43675E-02 0.65317E-05 - NR6 CP2 1 0.33872E-02 0.46696E-05 - NR6 CP3 1 0.40808E-02 0.56259E-05 - NR6 CR5 1 0.36699E-02 0.37547E-05 - NR6 CR6 1 0.36699E-02 0.37547E-05 - NR6 HCR 1 0.45432E-03 0.15993E-06 - NR6 OWT3 1 0.24624E-02 0.20301E-05 - NR6 SD 1 0.50722E-02 0.60320E-05 - NR6 OD 1 0.23524E-02 0.11277E-05 - NR6 CD 1 0.46956E-02 0.60682E-05 - NR6* NR6* 1 0.24362E-02 0.16924E-05 - NR6* CS2 1 0.33923E-02 0.34700E-05 - NR6* SI 1 0.59920E-02 0.61283E-05 - NR6* NA 1 0.41898E-03 0.18859E-06 - NR6* CL 1 0.57991E-02 0.13451E-04 - NR6* CA 1 0.15649E-02 0.91805E-06 - NR6* MG 1 0.39879E-03 0.75946E-07 - NR6* F 1 0.43675E-02 0.65317E-05 - NR6* CP2 1 0.33872E-02 0.46696E-05 - NR6* CP3 1 0.40808E-02 0.56259E-05 - NR6* CR5 1 0.36699E-02 0.37547E-05 - NR6* CR6 1 0.36699E-02 0.37547E-05 - NR6* HCR 1 0.45432E-03 0.15993E-06 - NR6* OWT3 1 0.24624E-02 0.20301E-05 - NR6* SD 1 0.50722E-02 0.60320E-05 - NR6* OD 1 0.23524E-02 0.11277E-05 - NR6* CD 1 0.46956E-02 0.60682E-05 - CS2 CS2 1 0.47236E-02 0.71145E-05 - CS2 SI 1 0.83436E-02 0.12565E-04 - CS2 NA 1 0.58342E-03 0.38666E-06 - CS2 CL 1 0.80751E-02 0.27580E-04 - CS2 CA 1 0.21790E-02 0.18823E-05 - CS2 MG 1 0.55530E-03 0.15571E-06 - CS2 F 1 0.60816E-02 0.13392E-04 - CS2 CP2 1 0.47165E-02 0.95741E-05 - CS2 CP3 1 0.56823E-02 0.11535E-04 - CS2 CR5 1 0.51102E-02 0.76983E-05 - CS2 CR6 1 0.51102E-02 0.76983E-05 - CS2 HCR 1 0.63262E-03 0.32790E-06 - CS2 OWT3 1 0.34288E-02 0.41623E-05 - CS2 SD 1 0.70629E-02 0.12368E-04 - CS2 OD 1 0.32756E-02 0.23122E-05 - CS2 CD 1 0.65385E-02 0.12442E-04 - SI SI 1 0.14738E-01 0.22191E-04 - SI NA 1 0.10305E-02 0.68289E-06 - SI CL 1 0.14264E-01 0.48709E-04 - SI CA 1 0.38490E-02 0.33243E-05 - SI MG 1 0.98087E-03 0.27500E-06 - SI F 1 0.10742E-01 0.23652E-04 - SI CP2 1 0.83311E-02 0.16909E-04 - SI CP3 1 0.10037E-01 0.20372E-04 - SI CR5 1 0.90264E-02 0.13596E-04 - SI CR6 1 0.90264E-02 0.13596E-04 - SI HCR 1 0.11174E-02 0.57911E-06 - SI OWT3 1 0.60565E-02 0.73511E-05 - SI SD 1 0.12476E-01 0.21842E-04 - SI OD 1 0.57859E-02 0.40836E-05 - SI CD 1 0.11549E-01 0.21973E-04 - NA NA 1 0.72059E-04 0.21014E-07 - NA CL 1 0.99737E-03 0.14989E-05 - NA CA 1 0.26914E-03 0.10230E-06 - NA MG 1 0.68586E-04 0.84627E-08 - NA F 1 0.75115E-03 0.72784E-06 - NA CP2 1 0.58255E-03 0.52033E-06 - NA CP3 1 0.70184E-03 0.62690E-06 - NA CR5 1 0.63117E-03 0.41839E-06 - NA CR6 1 0.63117E-03 0.41839E-06 - NA HCR 1 0.78136E-04 0.17821E-07 - NA OWT3 1 0.42350E-03 0.22622E-06 - NA SD 1 0.87235E-03 0.67215E-06 - NA OD 1 0.40457E-03 0.12567E-06 - NA CD 1 0.80758E-03 0.67618E-06 - CL CL 1 0.13804E-01 0.10691E-03 - CL CA 1 0.37251E-02 0.72968E-05 - CL MG 1 0.94930E-03 0.60362E-06 - CL F 1 0.10397E-01 0.51915E-04 - CL CP2 1 0.80630E-02 0.37114E-04 - CL CP3 1 0.97141E-02 0.44716E-04 - CL CR5 1 0.87360E-02 0.29843E-04 - CL CR6 1 0.87360E-02 0.29843E-04 - CL HCR 1 0.10815E-02 0.12711E-05 - CL OWT3 1 0.58616E-02 0.16135E-04 - CL SD 1 0.12074E-01 0.47943E-04 - CL OD 1 0.55997E-02 0.89634E-05 - CL CD 1 0.11178E-01 0.48231E-04 - CA CA 1 0.10052E-02 0.49800E-06 - CA MG 1 0.25617E-03 0.41197E-07 - CA F 1 0.28055E-02 0.35432E-05 - CA CP2 1 0.21758E-02 0.25330E-05 - CA CP3 1 0.26213E-02 0.30518E-05 - CA CR5 1 0.23574E-02 0.20368E-05 - CA CR6 1 0.23574E-02 0.20368E-05 - CA HCR 1 0.29183E-03 0.86753E-07 - CA OWT3 1 0.15817E-02 0.11012E-05 - CA SD 1 0.32582E-02 0.32721E-05 - CA OD 1 0.15111E-02 0.61175E-06 - CA CD 1 0.30163E-02 0.32917E-05 - MG MG 1 0.65281E-04 0.34080E-08 - MG F 1 0.71495E-03 0.29311E-06 - MG CP2 1 0.55447E-03 0.20954E-06 - MG CP3 1 0.66801E-03 0.25246E-06 - MG CR5 1 0.60075E-03 0.16849E-06 - MG CR6 1 0.60075E-03 0.16849E-06 - MG HCR 1 0.74371E-04 0.71766E-08 - MG OWT3 1 0.40309E-03 0.91099E-07 - MG SD 1 0.83031E-03 0.27068E-06 - MG OD 1 0.38507E-03 0.50607E-07 - MG CD 1 0.76866E-03 0.27231E-06 - F F 1 0.78301E-02 0.25209E-04 - F CP2 1 0.60725E-02 0.18022E-04 - F CP3 1 0.73160E-02 0.21713E-04 - F CR5 1 0.65793E-02 0.14491E-04 - F CR6 1 0.65793E-02 0.14491E-04 - F HCR 1 0.81450E-03 0.61723E-06 - F OWT3 1 0.44146E-02 0.78350E-05 - F SD 1 0.90934E-02 0.23280E-04 - F OD 1 0.42173E-02 0.43524E-05 - F CD 1 0.84183E-02 0.23420E-04 - CP2 CP2 1 0.47095E-02 0.12884E-04 - CP2 CP3 1 0.56739E-02 0.15523E-04 - CP2 CR5 1 0.51026E-02 0.10360E-04 - CP2 CR6 1 0.51026E-02 0.10360E-04 - CP2 HCR 1 0.63168E-03 0.44126E-06 - CP2 OWT3 1 0.34237E-02 0.56013E-05 - CP2 SD 1 0.70523E-02 0.16643E-04 - CP2 OD 1 0.32707E-02 0.31116E-05 - CP2 CD 1 0.65288E-02 0.16743E-04 - CP3 CP3 1 0.68357E-02 0.18702E-04 - CP3 CR5 1 0.61474E-02 0.12481E-04 - CP3 CR6 1 0.61474E-02 0.12481E-04 - CP3 HCR 1 0.76103E-03 0.53163E-06 - CP3 OWT3 1 0.41248E-02 0.67485E-05 - CP3 SD 1 0.84965E-02 0.20052E-04 - CP3 OD 1 0.39404E-02 0.37489E-05 - CP3 CD 1 0.78656E-02 0.20172E-04 - CR5 CR5 1 0.55284E-02 0.83300E-05 - CR5 CR6 1 0.55284E-02 0.83300E-05 - CR5 HCR 1 0.68440E-03 0.35481E-06 - CR5 OWT3 1 0.37094E-02 0.45039E-05 - CR5 SD 1 0.76409E-02 0.13382E-04 - CR5 OD 1 0.35437E-02 0.25020E-05 - CR5 CD 1 0.70736E-02 0.13463E-04 - CR6 CR6 1 0.55284E-02 0.83300E-05 - CR6 HCR 1 0.68440E-03 0.35481E-06 - CR6 OWT3 1 0.37094E-02 0.45039E-05 - CR6 SD 1 0.76409E-02 0.13382E-04 - CR6 OD 1 0.35437E-02 0.25020E-05 - CR6 CD 1 0.70736E-02 0.13463E-04 - HCR HCR 1 0.84726E-04 0.15113E-07 - HCR OWT3 1 0.45921E-03 0.19184E-06 - HCR SD 1 0.94592E-03 0.57001E-06 - HCR OD 1 0.43869E-03 0.10657E-06 - HCR CD 1 0.87569E-03 0.57343E-06 - OWT3 OWT3 1 0.24889E-02 0.24352E-05 - OWT3 SD 1 0.51269E-02 0.72356E-05 - OWT3 OD 1 0.23777E-02 0.13528E-05 - OWT3 CD 1 0.47462E-02 0.72790E-05 - SD SD 1 0.10561E-01 0.21499E-04 - SD OD 1 0.48978E-02 0.40194E-05 - SD CD 1 0.97766E-02 0.21628E-04 - OD OD 1 0.22715E-02 0.75147E-06 - OD CD 1 0.45341E-02 0.40436E-05 - CD CD 1 0.90507E-02 0.21758E-04 diff --git a/share/top/gmx.ff/forcefield.doc b/share/top/gmx.ff/forcefield.doc deleted file mode 100644 index a4bd38d909..0000000000 --- a/share/top/gmx.ff/forcefield.doc +++ /dev/null @@ -1 +0,0 @@ -[DEPRECATED] Gromacs force field (see manual) diff --git a/share/top/gmx.ff/forcefield.itp b/share/top/gmx.ff/forcefield.itp deleted file mode 100644 index 3cc4fe4cc7..0000000000 --- a/share/top/gmx.ff/forcefield.itp +++ /dev/null @@ -1,10 +0,0 @@ -#define _FF_GROMACS -#define _FF_GROMACS1 - -[ defaults ] -; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ - 1 1 no 1.0 1.0 - -#include "ffnonbonded.itp" -#include "ffbonded.itp" - diff --git a/share/top/gmx.ff/h2p4o13.itp b/share/top/gmx.ff/h2p4o13.itp deleted file mode 100644 index 2e060a3596..0000000000 --- a/share/top/gmx.ff/h2p4o13.itp +++ /dev/null @@ -1,114 +0,0 @@ -; Tetra Phosphate h2p4o13(4-) -[ moleculetype ] -; name nrexcl -h2p4o13 1 - -[ atoms ] -; nr type resnr residu atom cgnr charge mass -;use charges from Gaussian 92 - 1 P 1 PI P1 1 1.85 - 2 OA 1 PI O2 1 -1.02 - 3 HO 1 PI H3 1 0.58 - 4 OM 1 PI O4 1 -1.0 - 5 OM 1 PI O5 1 -1.0 - 6 OS 1 PI O6 1 -0.92 - 7 P 1 PI P7 2 1.95 - 8 OM 1 PI O8 2 -0.96 - 9 OM 1 PI O9 2 -1.04 - 10 OS 1 PI O10 2 -0.88 - 11 P 1 PI P11 2 1.95 - 12 OM 1 PI O12 2 -1.04 - 13 OM 1 PI O13 2 -0.96 - 14 OS 1 PI O14 3 -0.92 - 15 P 1 PI P15 3 1.85 - 16 OM 1 PI O16 3 -1.0 - 17 OM 1 PI O17 3 -1.0 - 18 OA 1 PI O18 3 -1.02 - 19 HO 1 PI H19 3 0.58 - -#ifdef BONDS -[ bonds ] -; ai aj funct c0 c1 - 2 1 1 0.16432 - 3 2 1 0.10134 - 4 1 1 0.15525 - 5 1 1 0.15525 - 6 1 1 0.16731 - 7 6 1 0.16459 - 8 7 1 0.15564 - 9 7 1 0.15564 - 10 7 1 0.16415 - 11 10 1 0.16415 - 12 11 1 0.15564 - 13 11 1 0.15564 - 14 11 1 0.16459 - 15 14 1 0.16731 - 16 15 1 0.15525 - 17 15 1 0.15525 - 18 15 1 0.16432 - 19 18 1 0.10134 -#else -[ constraints ] -; ai aj funct dist - 2 1 1 0.16432 - 3 2 1 0.10134 - 4 1 1 0.15525 - 5 1 1 0.15525 - 6 1 1 0.16731 - 7 6 1 0.16459 - 8 7 1 0.15564 - 9 7 1 0.15564 - 10 7 1 0.16415 - 11 10 1 0.16415 - 12 11 1 0.15564 - 13 11 1 0.15564 - 14 11 1 0.16459 - 15 14 1 0.16731 - 16 15 1 0.15525 - 17 15 1 0.15525 - 18 15 1 0.16432 - 19 18 1 0.10134 -#endif - -[ angles ] -; ai aj ak funct c0 c1 - 1 2 3 1 113.4 - 1 6 7 1 137.1 400 - 2 1 4 1 110.8 - 2 1 5 1 110.0 - 2 1 6 1 97.4 - 4 1 5 1 117.3 - 4 1 6 1 109.8 - 5 1 6 1 109.8 - 6 7 8 1 110.9 - 6 7 9 1 103.6 - 6 7 10 1 102.4 - 7 10 11 1 147.3 400 - 8 7 9 1 118.4 - 8 7 10 1 110.8 - 9 7 10 1 109.3 - 10 11 12 1 109.3 - 10 11 13 1 110.8 - 10 11 14 1 102.4 - 11 14 15 1 137.1 400 - 12 11 13 1 118.4 - 12 11 14 1 103.6 - 13 11 14 1 110.9 - 14 15 16 1 109.8 - 14 15 17 1 109.8 - 14 15 18 1 97.4 - 15 18 19 1 113.4 - 16 15 17 1 117.3 - 16 15 18 1 110.0 - 17 15 18 1 110.8 - -[ dihedrals ] -; ai aj ak al funct c0 c1 c2 - 6 1 2 3 1 ; 3 - 7 6 1 2 1 -19 3.0 3 - 10 7 6 1 1 -222 3.0 3 - 11 10 7 6 1 -147 3.0 3 - 14 11 10 7 1 -147 3.0 3 - 15 14 11 10 1 -222 3.0 3 - 18 15 14 11 1 -19 3.0 3 - 19 18 15 14 1 ; 3 diff --git a/share/top/gmx.ff/h2p8o25.itp b/share/top/gmx.ff/h2p8o25.itp deleted file mode 100644 index a1491025ff..0000000000 --- a/share/top/gmx.ff/h2p8o25.itp +++ /dev/null @@ -1,197 +0,0 @@ -; -; Force field based on GROMOS with new charges as described in -; D. van der Spoel, K.A. Feenstra, M.A. Hemminga and H.J.C. Berendsen: -; Molecular modeling of the RNA binding N-terminal part of cowpea chlorotic -; mottle virus coat protein in solution with phosphate ions -; Biophys. J. 71 pp. 2920-2932 (1996) -; -; Octa Phosphate h2p8o25(5-) -; Anton Feenstra, June 23 '95 -; based on ab-initio full geometry opt. by Gaussian '92 on tetra phosphate -; charge densities by Gaussian '92 -; Gaussian '92 output manually symmetrized and muliplied (and adjusted) -; -; 4 5 8 9 12 13 16 17 20 21 24 25 28 29 32 33 -; \ / \ / \ / \ / \ / \ / \ / \ / -; 1 7 11 15 19 23 27 31 -; / \ / \ / \ / \ / \ / \ / \ / \ -; 3-2 6 10 14 18 22 26 30 34-35 -; -; * * * * * * * -; OM OM*OM OM*OM OM*OM OM*OM OM*OM OM*OM OM*OM OM -; \ / * \ / * \ / * \ / * \ / * \ / * \ / * \ / -; P1 * P2 * P2 * P2 * * P2 * P2 * P2 * P1 -; / \ / \ / \ / \ / \ / \ / \ / \ -; HO-OA *OS1 *OS2 *OS2 *OS2* OS2* OS2* OS1* OA-HO -; * * * * * * * * -; 1 * 2 * 3 * 4 * 5 * 6 * 7 * 8 * 9 -; -; charge groups (see * above) -; [HPO3] [PO3] [PO3] .. [O] .. [PO3] [PO3] [PO3H] -; -0.59 -0.97 -0.97 .. -0.88 .. -0.97 -0.97 -0.59 -; -; bond-lengths: angles: dihedrals: -; P-OM 0.155 OA-P-OS 97 H-OA-P-OS 3 -; P-OS 0.165 OS-P-OS 102 OA-P-OS-P -19 -; P-OA 0.164 OS-P-OM 109 OS-P-OS-P -222 / -147 -; OA-H 0.101 OA-P-OM 110 - -; !!! ATTENTION: file has not (yet) been tested in simulation !!! - -[ moleculetype ] -; name nrexcl -h2p8o25 3 - -[ atoms ] -; nr type resnr residu atom cgnr charge mass - 1 P 1 PI P1 1 1.85 - 2 OA 1 PI O2 1 -1.02 - 3 HO 1 PI H3 1 0.58 - 4 OM 1 PI O4 1 -1.0 - 5 OM 1 PI O5 1 -1.0 - 6 OS 1 PI O6 2 -0.92 - 7 P 1 PI P7 2 1.95 - 8 OM 1 PI O8 2 -1.0 - 9 OM 1 PI O9 2 -1.0 - 10 OS 1 PI O10 3 -0.88 - 11 P 1 PI P11 3 1.95 - 12 OM 1 PI O12 3 -1.0 - 13 OM 1 PI O13 3 -1.0 - 14 OS 1 PI O14 4 -0.88 - 15 P 1 PI P15 4 1.95 - 16 OM 1 PI O16 4 -1.0 - 17 OM 1 PI O17 4 -1.0 - 18 OS 1 PI O18 5 -0.88 - 19 P 1 PI P19 6 1.95 - 20 OM 1 PI O20 6 -1.0 - 21 OM 1 PI O21 6 -1.0 - 22 OS 1 PI O22 6 -0.88 - 23 P 1 PI P23 7 1.95 - 24 OM 1 PI O24 7 -1.0 - 25 OM 1 PI O25 7 -1.0 - 26 OS 1 PI O26 7 -0.88 - 27 P 1 PI P27 8 1.95 - 28 OM 1 PI O28 8 -1.0 - 29 OM 1 PI O29 8 -1.0 - 30 OS 1 PI O30 8 -0.92 - 31 P 1 PI P31 9 1.85 - 32 OM 1 PI O32 9 -1.0 - 33 OM 1 PI O33 9 -1.0 - 34 OA 1 PI O34 9 -1.02 - 35 HO 1 PI H35 9 0.58 - -[ bonds ] -; ai aj funct c0 c1 - 2 1 1 0.164 - 3 2 1 0.101 - 4 1 1 0.155 - 5 1 1 0.155 - 6 1 1 0.165 - 7 6 1 0.165 - 8 7 1 0.155 - 9 7 1 0.155 - 10 7 1 0.165 - 11 10 1 0.165 - 12 11 1 0.155 - 13 11 1 0.155 - 14 11 1 0.165 - 15 14 1 0.165 - 16 15 1 0.155 - 17 15 1 0.155 - 18 15 1 0.165 - 19 18 1 0.165 - 20 19 1 0.155 - 21 19 1 0.155 - 22 19 1 0.165 - 23 22 1 0.165 - 24 23 1 0.155 - 25 23 1 0.155 - 26 23 1 0.165 - 27 26 1 0.165 - 28 27 1 0.155 - 29 27 1 0.155 - 30 27 1 0.165 - 31 30 1 0.165 - 32 31 1 0.155 - 33 31 1 0.155 - 34 31 1 0.164 - 35 34 1 0.101 - -[ angles ] -; ai aj ak funct c0 c1 - 1 2 3 1 113.0 - 1 6 7 1 137.0 400 - 2 1 4 1 110.0 - 2 1 5 1 110.0 - 2 1 6 1 97.0 - 4 1 5 1 118.0 - 4 1 6 1 109.0 - 5 1 6 1 109.0 - 6 7 8 1 109.0 - 6 7 9 1 109.0 - 6 7 10 1 102.0 - 7 10 11 1 147.0 400 - 8 7 9 1 118.0 - 8 7 10 1 109.0 - 9 7 10 1 109.0 - 10 11 12 1 109.0 - 10 11 13 1 109.0 - 10 11 14 1 102.0 - 11 14 15 1 147.0 400 - 12 11 13 1 118.0 - 12 11 14 1 109.0 - 13 11 14 1 109.0 - 14 15 16 1 109.0 - 14 15 17 1 109.0 - 14 15 18 1 102.0 - 15 18 19 1 147.0 400 - 16 15 17 1 118.0 - 16 15 18 1 109.0 - 17 15 18 1 109.0 - 18 19 20 1 109.0 - 18 19 21 1 109.0 - 18 19 22 1 102.0 - 19 22 23 1 147.0 400 - 20 19 21 1 118.0 - 20 19 22 1 109.0 - 21 19 22 1 109.0 - 22 23 24 1 109.0 - 22 23 25 1 109.0 - 22 23 26 1 102.0 - 23 26 27 1 147.0 400 - 24 23 25 1 118.0 - 24 23 26 1 109.0 - 25 23 26 1 109.0 - 26 27 28 1 109.0 - 26 27 29 1 109.0 - 26 27 30 1 102.0 - 27 30 31 1 137.0 400 - 28 27 29 1 118.0 - 28 27 30 1 109.0 - 29 27 30 1 109.0 - 30 31 32 1 109.0 - 30 31 33 1 109.0 - 30 31 34 1 97.0 - 31 34 35 1 113.0 - 32 31 33 1 118.0 - 32 31 34 1 110.0 - 33 31 34 1 110.0 - -[ dihedrals ] -; ai aj ak al funct c0 c1 c2 - 6 1 2 3 1 ; 3 - 7 6 1 2 1 -19 3.0 3 - 10 7 6 1 1 -222 3.0 3 - 11 10 7 6 1 -147 3.0 3 - 14 11 10 7 1 -222 3.0 3 - 15 14 11 10 1 -147 3.0 3 - 18 15 14 11 1 -222 3.0 3 - 19 18 15 14 1 -147 3.0 3 - 22 19 18 15 1 -147 3.0 3 - 23 22 19 18 1 -222 3.0 3 - 26 23 22 19 1 -147 3.0 3 - 27 26 23 22 1 -222 3.0 3 - 30 27 26 23 1 -147 3.0 3 - 31 30 27 26 1 -222 3.0 3 - 34 31 30 27 1 -19 3.0 3 - 35 34 31 30 1 ; 3 diff --git a/share/top/gmx.ff/h2po4.itp b/share/top/gmx.ff/h2po4.itp deleted file mode 100644 index 55d1ed3948..0000000000 --- a/share/top/gmx.ff/h2po4.itp +++ /dev/null @@ -1,47 +0,0 @@ -; -; Force field based on GROMOS with new charges as described in -; D. van der Spoel, K.A. Feenstra, M.A. Hemminga and H.J.C. Berendsen: -; Molecular modeling of the RNA binding N-terminal part of cowpea chlorotic -; mottle virus coat protein in solution with phosphate ions -; Biophys. J. 71 pp. 2920-2932 (1996) -; -[ moleculetype ] -; name nrexcl -h2po4 4 - -[ atoms ] -; nr type resnr residu atom cgnr charge mass -; use charges from Janez Mavri - 1 OA 1 PI O1 1 -0.777 - 2 OA 1 PI O2 1 -0.777 - 3 OM 1 PI O3 1 -0.943 - 4 OM 1 PI O4 1 -0.943 - 5 P 1 PI P 1 1.596 - 6 HO 1 PI H1 1 0.422 - 7 HO 1 PI H2 1 0.422 - -[ bonds ] -; ai aj funct c0 c1 - 5 1 1 1.637000e-01 - 5 2 1 1.637000e-01 - 5 3 1 1.478000e-01 - 5 4 1 1.478000e-01 - 6 1 1 0.943000e-01 - 7 2 1 0.943000e-01 - -[ angles ] -; ai aj ak funct c0 c1 - 2 5 1 1 1.015000e+02 400 - 3 5 1 1 1.059000e+02 - 4 5 1 1 1.082000e+02 - 3 5 2 1 1.059000e+02 - 4 5 2 1 1.082000e+02 - 4 5 3 1 1.248000e+02 - 6 1 5 1 1.082000e+02 - 7 2 5 1 1.082000e+02 - -[ dihedrals ] -; ai aj ak al funct - 6 1 5 2 1 - 7 2 5 1 1 - diff --git a/share/top/gmx.ff/ions.itp b/share/top/gmx.ff/ions.itp deleted file mode 100644 index 530d309d2e..0000000000 --- a/share/top/gmx.ff/ions.itp +++ /dev/null @@ -1,47 +0,0 @@ -[ moleculetype ] -; molname nrexcl -K 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 K 1 K K 1 1 - -[ moleculetype ] -; molname nrexcl -NA 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 NA 1 NA NA 1 1 - -[ moleculetype ] -; molname nrexcl -CA 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 CA 1 CA CA 1 2 - -[ moleculetype ] -; molname nrexcl -MG 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 MG 1 MG MG 1 2 - -[ moleculetype ] -; molname nrexcl -CL 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 CL 1 CL CL 1 -1 - -[ moleculetype ] -; molname nrexcl -ZN 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 ZN 1 ZN ZN 1 2 diff --git a/share/top/gmx.ff/spc.itp b/share/top/gmx.ff/spc.itp deleted file mode 100644 index 4490262ef8..0000000000 --- a/share/top/gmx.ff/spc.itp +++ /dev/null @@ -1,29 +0,0 @@ -[ moleculetype ] -; molname nrexcl -SOL 2 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass - 1 OW 1 SOL OW 1 -0.82 - 2 HW 1 SOL HW1 1 0.41 - 3 HW 1 SOL HW2 1 0.41 - -#ifndef FLEXIBLE -[ settles ] -; OW funct doh dhh -1 1 0.1 0.16330 - -[ exclusions ] -1 2 3 -2 1 3 -3 1 2 -#else -[ bonds ] -; i j funct length force.c. -1 2 1 0.1 345000 0.1 345000 -1 3 1 0.1 345000 0.1 345000 - -[ angles ] -; i j k funct angle force.c. -2 1 3 1 109.47 383 109.47 383 -#endif diff --git a/share/top/gmx.ff/spce.itp b/share/top/gmx.ff/spce.itp deleted file mode 100644 index d361da9c92..0000000000 --- a/share/top/gmx.ff/spce.itp +++ /dev/null @@ -1,29 +0,0 @@ -[ moleculetype ] -; molname nrexcl -SOL 2 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass - 1 OW 1 SOL OW 1 -0.8476 - 2 HW 1 SOL HW1 1 0.4238 - 3 HW 1 SOL HW2 1 0.4238 - -#ifndef FLEXIBLE -[ settles ] -; OW funct doh dhh -1 1 0.1 0.16330 - -[ exclusions ] -1 2 3 -2 1 3 -3 1 2 -#else -[ bonds ] -; i j funct length force.c. -1 2 1 0.1 345000 0.1 345000 -1 3 1 0.1 345000 0.1 345000 - -[ angles ] -; i j k funct angle force.c. -2 1 3 1 109.47 383 109.47 383 -#endif diff --git a/share/top/gmx.ff/tfe.itp b/share/top/gmx.ff/tfe.itp deleted file mode 100644 index c70e3bdd13..0000000000 --- a/share/top/gmx.ff/tfe.itp +++ /dev/null @@ -1,65 +0,0 @@ -[ moleculetype ] -; name nrexcl -TFE 1 - -[ atoms ] -; nr type resnr residu atom cgnr charge mass -#ifdef DeLoof -; Use Charges from De Loof -; De Loof et al., JACS 114, 1992, 4028-4035 - 1 C 1 TFE C 1 0.74 - 2 F 1 TFE F 1 -0.25 - 3 F 1 TFE F 1 -0.25 - 4 F 1 TFE F 1 -0.25 - 5 CH2 1 TFE CH2 1 0.25 - 6 OA 1 TFE OA 1 -0.65 - 7 HO 1 TFE HO 1 0.41 -#else -; Use Charges from VanB -; Van Buuren & Berendsen, Biopolymers 33, 1993, 1159-1166 - 1 C 1 TFE C 1 0.59 - 2 F 1 TFE F 1 -0.2 - 3 F 1 TFE F 1 -0.2 - 4 F 1 TFE F 1 -0.2 - 5 CH2 1 TFE CH2 1 0.26 - 6 OA 1 TFE OA 1 -0.55 - 7 HO 1 TFE HO 1 0.3 -#endif - -[ bonds ] -; ai aj funct c0 c1 - 6 7 1 1.000000e-01 3.138000e+05 - 1 2 1 1.360000e-01 4.184000e+05 - 1 3 1 1.360000e-01 4.184000e+05 - 1 4 1 1.360000e-01 4.184000e+05 - 1 5 1 1.530000e-01 3.347000e+05 - 5 6 1 1.430000e-01 3.347000e+05 - -[ angles ] -; ai aj ak funct c0 c1 - 5 6 7 1 1.095000e+02 3.975000e+02 - 2 1 3 1 1.076000e+02 4.602000e+02 - 2 1 4 1 1.076000e+02 4.602000e+02 - 3 1 4 1 1.076000e+02 4.602000e+02 - 2 1 5 1 1.114000e+02 4.602000e+02 - 3 1 5 1 1.114000e+02 4.602000e+02 - 4 1 5 1 1.114000e+02 4.602000e+02 - 1 5 6 1 1.109000e+02 4.602000e+02 - -[ dihedrals ] -; ai aj ak al funct c0 c1 c2 - 1 5 6 7 1 0.000000e+00 1.255200e+00 3.000000e+00 - 2 1 5 6 1 0.000000e+00 4.184000e-01 6.000000e+00 - 3 1 5 6 1 0.000000e+00 4.184000e-01 6.000000e+00 - 4 1 5 6 1 0.000000e+00 4.184000e-01 6.000000e+00 - -[ exclusions ] -; i excluded from i - 1 2 3 4 5 6 - 2 1 3 4 5 - 3 1 2 4 5 - 4 1 2 3 5 - 5 1 2 3 4 6 7 - 6 1 5 7 - 7 5 6 - diff --git a/share/top/gmx.ff/tip3p.itp b/share/top/gmx.ff/tip3p.itp deleted file mode 100644 index 2871f120b1..0000000000 --- a/share/top/gmx.ff/tip3p.itp +++ /dev/null @@ -1,30 +0,0 @@ -[ moleculetype ] -; molname nrexcl -SOL 2 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 OWT3 1 SOL OW 1 -0.834 -2 HW 1 SOL HW1 1 0.417 -3 HW 1 SOL HW2 1 0.417 - -#ifndef FLEXIBLE -[ settles ] -; i j funct length -1 1 0.09572 0.15139 - -[ exclusions ] -1 2 3 -2 1 3 -3 1 2 -#else -[ bonds ] -; i j funct length force.c. -1 2 1 0.09572 502416.0 0.09572 502416.0 -1 3 1 0.09572 502416.0 0.09572 502416.0 - - -[ angles ] -; i j k funct angle force.c. -2 1 3 1 104.52 628.02 104.52 628.02 -#endif diff --git a/share/top/gmx.ff/tip4p.itp b/share/top/gmx.ff/tip4p.itp deleted file mode 100644 index 05cc60259f..0000000000 --- a/share/top/gmx.ff/tip4p.itp +++ /dev/null @@ -1,52 +0,0 @@ -; -; Note the strange order of atoms to make it faster in gromacs. -; -[ moleculetype ] -; molname nrexcl -SOL 2 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 OWT4 1 SOL OW 1 0.0 -2 H 1 SOL HW1 1 0.52 -3 H 1 SOL HW2 1 0.52 -4 IW 1 SOL MW 1 -1.04 - -#ifndef FLEXIBLE -[ settles ] -; OW funct doh dhh -1 1 0.09572 0.15139 -#else -[ bonds ] -; i j funct length force.c. -1 2 1 0.09572 502416.0 0.09572 502416.0 -1 3 1 0.09572 502416.0 0.09572 502416.0 - -[ angles ] -; i j k funct angle force.c. -2 1 3 1 104.52 628.02 104.52 628.02 -#endif - -[ exclusions ] -1 2 3 4 -2 1 3 4 -3 1 2 4 -4 1 2 3 - -; The position of the virtual site is computed as follows: -; -; O -; -; D -; -; H H -; -; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ] -; 0.015 nm / [ cos (52.26 deg) * 0.09572 nm ] - -; Vsite pos x4 = x1 + a*(x2-x1) + b*(x3-x1) - -[ virtual_sites3 ] -; Vsite from funct a b -4 1 2 3 1 0.128012065 0.128012065 - diff --git a/share/top/gmx.ff/watermodels.dat b/share/top/gmx.ff/watermodels.dat deleted file mode 100644 index 834a93aac0..0000000000 --- a/share/top/gmx.ff/watermodels.dat +++ /dev/null @@ -1,4 +0,0 @@ -spc SPC simple point charge, recommended -spce SPC/E extended simple point charge -tip3p TIP3P TIP 3-point -tip4p TIP4P TIP 4-point diff --git a/share/top/gmx2.ff/aminoacids.c.tdb b/share/top/gmx2.ff/aminoacids.c.tdb deleted file mode 100644 index 259d3823f4..0000000000 --- a/share/top/gmx2.ff/aminoacids.c.tdb +++ /dev/null @@ -1,24 +0,0 @@ -[ None ] - -[ COO- ] -[ replace ] -C C C 12.011 0.27 -O O1 OM 15.9994 -0.635 -OXT O2 OM 15.9994 -0.635 -[ add ] -2 8 O C CA N - OM 15.9994 -0.635 -[ impropers ] -C O1 O2 CA - -[ COOH ] -[ replace ] -C C C 12.011 0.53 -O O OA 15.9994 -0.548 -OXT OT O 15.9994 -0.38 -[ add ] -1 2 OT C CA N - O 15.9994 -0.38 -1 2 HO O C CA - HO 1.008 0.398 - diff --git a/share/top/gmx2.ff/aminoacids.hdb b/share/top/gmx2.ff/aminoacids.hdb deleted file mode 100644 index 6d2ce5e61b..0000000000 --- a/share/top/gmx2.ff/aminoacids.hdb +++ /dev/null @@ -1,224 +0,0 @@ -ACE 1 -3 4 HA CA C O -ALA 3 -1 1 H N -C CA -1 5 HA CA N C CB -3 4 HB CB CA N -ARG 8 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -2 6 HG CG CD CB -2 6 HD CD NE CG -1 1 HE NE CD CZ -2 3 HH1 NH1 CZ NE -2 3 HH2 NH2 CZ NE -ASN 4 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -2 3 HD2 ND2 CG CB -ASP 3 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -ASPH 4 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -1 2 HD1 OD1 CG CB -CYS2 3 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB SG CA -CYSH 4 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB SG CA -1 2 HG SG CB CA -FAD 7 -2 3 HN6 AN6 AC6 AC5 -1 2 HO2* AO2* AC2* AC1* -1 2 HO3* AO3* AC3* AC2* -1 2 H4* O4* C4* C5* -1 2 H3* O3* C3* C4* -1 2 H2* O2* C2* C3* -1 2 H3 N3 C4 C4A -GLN 5 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -2 6 HG CG CD CB -2 3 HE2 NE2 CD CG -GLU 4 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -2 6 HG CG CD CB -GLUH 5 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -2 6 HG CG CD CB -1 2 HE2 OE2 CD CG -GLY 2 -1 1 H N -C CA -2 6 HA CA C N -HEME 18 -3 4 HMA CMA C3A C4A -3 4 HMB CMB C2B C3B -3 4 HMC CMC C2C C3C -3 4 HMD CMD C2D C1D -3 4 HBC CBC CAC C3C -2 6 HAC CAC C3C CBC -2 6 HAB CAB CBB C3B -3 4 HBB CBB CAB C3B -1 1 HHC CHC C4B C1C -1 1 HHD CHD C4C C1D -1 1 HHB CHB C4A C1B -1 1 HHA CHA C4D C1A -2 6 HBA CBA CAA CGA -2 6 HAA CAA CBA C2A -2 6 HBD CBD CAD CGD -2 6 HAD CAD CBD C2D -1 4 H2A O2A CGA CBA -1 4 H2D O2D CGD CBD -HIS1 6 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -1 1 HD2 CD2 CG NE2 -1 1 HE1 CE1 ND1 NE2 -1 1 HD1 ND1 CG CE1 -HISA 6 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -1 1 HD1 ND1 CG CE1 -1 1 HD2 CD2 CG NE2 -1 1 HE1 CE1 ND1 NE2 -HISB 6 -1 1 H N -C CA -2 6 HB CB CG CA -1 5 HA CA N C CB -1 1 HE2 NE2 CE1 CD2 -1 1 HD2 CD2 CG NE2 -1 1 HE1 CE1 ND1 NE2 -HISH 7 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -1 1 HD2 CD2 CG NE2 -1 1 HE1 CE1 ND1 NE2 -1 1 HD1 ND1 CG CE1 -1 1 HE2 NE2 CE1 CD2 -HO4 1 -3 10 HW OW -HOH 1 -2 7 HW OW -HYP 3 -1 5 HA CA N C CB -1 2 HD1 OD1 CG CB -1 5 HG CG CB OD1 CD2 -ILE 6 -1 1 H N -C CA -1 5 HA CA N C CB -1 5 HB CB CA CG1 CG2 -2 6 HG1 CG1 CD CB -3 4 HG2 CG2 CB CA -3 4 HD CD CG1 CB -LEU 6 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -1 5 HG CG CB CD1 CD2 -3 4 HD1 CD1 CG CB -3 4 HD2 CD2 CG CB -LYS 7 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -2 6 HG CG CD CB -2 6 HD CD CE CG -2 6 HE CE NZ CD -2 4 HZ NZ CE CD -LYSH 7 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -2 6 HG CG CD CB -2 6 HD CD CE CG -2 6 HE CE NZ CD -3 4 HZ NZ CE CD -MET 5 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -2 6 HG CG SD CB -3 4 HE CE SD CG -NAC 2 -1 1 H N -C CA -3 4 HA CA N -C -NH2 1 -2 3 H N -C -CA -OCT 8 -3 4 H1 C1 C2 C3 -2 6 H2 C2 C1 C3 -2 6 H3 C3 C2 C4 -2 6 H4 C4 C3 C5 -2 6 H5 C5 C4 C6 -2 6 H6 C6 C5 C7 -2 6 H7 C7 C6 C8 -2 6 H8 C8 C7 O9 -PHE 8 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -1 1 HD1 CD1 CG CE1 -1 1 HD2 CD2 CG CE2 -1 1 HE1 CE1 CD1 CZ -1 1 HE2 CE2 CD2 CZ -1 1 HZ CZ CE1 CE2 -PRO 4 -1 5 HA CA N C CB -2 6 HB CB CG CA -2 6 HG CG CD CB -2 6 HD CD N CG -SER 4 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB OG CA -1 2 HG OG CB CA -TFE 1 -1 2 H O C2 C1 -THR 5 -1 1 H N -C CA -1 5 HA CA N C CB -1 5 HB CB CA OG1 CG2 -1 2 HG1 OG1 CB CA -3 4 HG2 CG2 CB CA -TRP 9 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -1 1 HD1 CD1 NE1 CG -1 1 HE1 NE1 CD1 CE2 -1 1 HE3 CE3 CD2 CZ3 -1 1 HZ3 CZ3 CE3 CH2 -1 1 HH2 CH2 CZ3 CZ2 -1 1 HZ2 CZ2 CE2 CH2 -TYR 8 -1 1 H N -C CA -1 5 HA CA N C CB -2 6 HB CB CG CA -1 1 HD1 CD1 CG CE1 -1 1 HD2 CD2 CG CE2 -1 1 HE1 CE1 CD1 CZ -1 1 HE2 CE2 CD2 CZ -1 2 HH OH CZ CE1 -VAL 5 -1 1 H N -C CA -1 5 HA CA N C CB -1 5 HB CB CA CG1 CG2 -3 4 HG1 CG1 CB CA -3 4 HG2 CG2 CB CA diff --git a/share/top/gmx2.ff/aminoacids.n.tdb b/share/top/gmx2.ff/aminoacids.n.tdb deleted file mode 100644 index f2585e6738..0000000000 --- a/share/top/gmx2.ff/aminoacids.n.tdb +++ /dev/null @@ -1,45 +0,0 @@ -[ None ] - -[ NH3+ ] -[ replace ] -N NL 14.0067 0.129 -CA C1 12.011 0.127 0 -[ add ] -3 4 H N CA C - H 1.008 0.248 -[ delete ] -H - -[ NH2 ] -[ replace ] -N NT 14.0067 -0.83 -[ add ] -2 4 H N CA C - H 1.008 0.415 -[ delete ] -H - -[ PRO-NH2+ ] -[ replace ] -N NT 14.0067 0.2 -[ add ] -2 4 H N CA C - H 1.008 0.4 - -[ PRO-NH ] -[ replace ] -N N 14.0067 -0.28 -[ add ] -1 4 H N CA C - H 1.008 0.28 - -[ GLY-NH3+ ] -[ replace ] -N NL 14.0067 0.129 -CA C2 12.011 0.127 0 -[ add ] -3 4 H N CA C - H 1.008 0.248 -[ delete ] -H - diff --git a/share/top/gmx2.ff/aminoacids.rtp b/share/top/gmx2.ff/aminoacids.rtp deleted file mode 100644 index 1a1e35d1fd..0000000000 --- a/share/top/gmx2.ff/aminoacids.rtp +++ /dev/null @@ -1,1623 +0,0 @@ -; -; -; This source code is part of -; -; G R O M A C S -; -; GROningen MAchine for Chemical Simulations -; -; VERSION 3.0b -; -; Copyright (c) 1991-2001 -; BIOSON Research Institute, Dept. of Biophysical Chemistry -; University of Groningen, The Netherlands -; -; Please use these references in all publications using GROMACS: -; GROMACS: A message-passing parallel molecular dynamics implementation -; H.J.C. Berendsen, D. van der Spoel and R. van Drunen -; Comp. Phys. Comm. 91, 43-56 (1995) -; -; GROMACS 3.0: A package for molecular simulation and trajectory analysis -; Erik Lindahl, Berk Hess and David van der Spoel -; J. Mol. Mod. 7 pp. 306-317 (2001) -; -; Also check out our WWW page: -; http://www.gromacs.org -; or e-mail to: -; gromacs@gromacs.org -; -; And Hey: -; Gyas ROwers Mature At Cryogenic Speed -; -[ bondedtypes ] -; Column 1 : default bondtype -; Column 2 : default angletype -; Column 3 : default proper dihedraltype -; Column 4 : default improper dihedraltype -; Column 5 : This controls the generation of dihedrals from the bonding. -; All possible dihedrals are generated automatically. A value of -; 1 here means that all these are retained. A value of -; 0 here requires generated dihedrals be removed if -; * there are any dihedrals on the same central atoms -; specified in the residue topology, or -; * there are other identical generated dihedrals -; sharing the same central atoms, or -; * there are other generated dihedrals sharing the -; same central bond that have fewer hydrogen atoms -; Column 6 : number of neighbors to exclude from non-bonded interactions -; Column 7 : 1 = generate 1,4 interactions between pairs of hydrogen atoms -; 0 = do not generate such -; Column 8 : 1 = remove proper dihedrals if found centered on the same -; bond as an improper dihedral -; 0 = do not generate such -; bonds angles dihedrals impropers all_dihedrals nrexcl HH14 RemoveDih - 1 1 1 2 0 3 0 1 - -[ ACE ] - [ atoms ] - CA C3 0.000 1 - HA1 HC 0.000 1 - HA2 HC 0.000 1 - HA3 HC 0.000 1 - C C 0.380 2 - O O -0.380 2 - [ bonds ] - CA HA1 - CA HA2 - CA HA3 - CA C - C O - -[ ALA ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C3 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - HB3 HC 0.000 2 - C C 0.380 3 - O O -0.380 3 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB HB3 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ ARG ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C2 0.000 3 - HG1 HC 0.000 3 - HG2 HC 0.000 3 - CD C2 0.090 4 - HD1 HC 0.000 4 - HD2 HC 0.000 4 - NE NE -0.110 4 - HE H 0.240 4 - CZ C 0.340 4 - NH1 NZ -0.260 4 - HH11 H 0.240 4 - HH12 H 0.240 4 - NH2 NZ -0.260 4 - HH21 H 0.240 4 - HH22 H 0.240 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG HG1 - CG HG2 - CG CD - CD HD1 - CD HD2 - CD NE - NE HE - NE CZ - CZ NH1 - CZ NH2 - NH1 HH11 - NH1 HH12 - NH2 HH21 - NH2 HH22 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - NE CD CZ HE - CZ NH1 NH2 NE - NH1 HH11 HH12 CZ - NH2 HH21 HH22 CZ - -[ ASN ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C 0.380 3 - OD1 O -0.380 3 - ND2 NT -0.830 4 - HD21 H 0.415 4 - HD22 H 0.415 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG OD1 - CG ND2 - ND2 HD21 - ND2 HD22 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG OD1 ND2 CB - ND2 HD21 HD22 CG - -[ ASP ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C 0.270 3 - OD1 OM -0.635 3 - OD2 OM -0.635 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG OD1 - CG OD2 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG OD1 OD2 CB - -[ ASPH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C 0.530 3 - OD1 O -0.380 3 - OD2 OA -0.548 3 - HD2 HO 0.398 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG OD1 - CG OD2 - OD2 HD2 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG OD1 OD2 CB - -[ CYS2 ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - SG S 0.000 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB SG - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ CYSH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - SG S -0.064 3 - HG HS 0.064 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB SG - SG HG - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ GLN ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C2 0.000 3 - HG1 HC 0.000 3 - HG2 HC 0.000 3 - CD C 0.380 4 - OE1 O -0.380 4 - NE2 NT -0.830 5 - HE21 H 0.415 5 - HE22 H 0.415 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG HG1 - CG HG2 - CG CD - CD OE1 - CD NE2 - NE2 HE21 - NE2 HE22 - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CD OE1 NE2 CG - NE2 HE21 HE22 CD - -C -CA N -O - -[ GLU ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C2 0.000 3 - HG1 HC 0.000 3 - HG2 HC 0.000 3 - CD C 0.270 4 - OE1 OM -0.635 4 - OE2 OM -0.635 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG HG1 - CG HG2 - CG CD - CD OE1 - CD OE2 - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CD OE1 OE2 CG - -C -CA N -O - -[ GLUH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C2 0.000 3 - HG1 HC 0.000 3 - HG2 HC 0.000 3 - CD C 0.530 4 - OE1 O -0.380 4 - OE2 OA -0.548 4 - HE2 HO 0.398 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA HA - CA CB - CB CA - CB HB1 - CB HB2 - CB CG - CG HG1 - CG HG2 - CG CD - CD OE1 - CD OE2 - OE2 HE2 - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CD OE1 OE2 CG - -C -CA N -O - -[ GLY ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C2 0.000 1 - HA1 HC 0.000 1 - HA2 HC 0.000 1 - C C 0.380 2 - O O -0.380 2 - [ bonds ] - N H - N CA - CA HA1 - CA HA2 - CA C - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - -[ HIS1 ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG CB 0.000 3 - ND1 NR5* 0.000 3 - HD1 H 0.190 3 - CD2 CR5 0.130 3 - HD2 HC 0.000 3 - CE1 CR5 0.260 3 - HE1 HC 0.000 3 - NE2 NR5* -0.580 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG ND1 - CG CD2 - ND1 HD1 - ND1 CE1 - CD2 HD2 - CD2 NE2 - CE1 HE1 - CE1 NE2 - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CG ND1 CD2 CB - CD2 CG ND1 CE1 - ND1 CG CD2 NE2 - CG ND1 CE1 NE2 - CG CD2 NE2 CE1 - CD2 NE2 CE1 ND1 - ND1 CG CE1 HD1 - CE1 ND1 NE2 HE1 - CD2 CG NE2 HD2 - -C -CA N -O - -[ HISA ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG CB 0.000 3 - ND1 NR5* 0.000 3 - HD1 H 0.190 3 - CD2 CR5 0.130 3 - HD2 HC 0.000 3 - CE1 CR5 0.260 3 - HE1 HC 0.000 3 - NE2 NR5 -0.580 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG ND1 - CG CD2 - ND1 HD1 - ND1 CE1 - CD2 HD2 - CD2 NE2 - CE1 HE1 - CE1 NE2 - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CG ND1 CD2 CB - CD2 CG ND1 CE1 - ND1 CG CD2 NE2 - CG ND1 CE1 NE2 - CG CD2 NE2 CE1 - CD2 NE2 CE1 ND1 - ND1 CG CE1 HD1 - CD2 CG NE2 HD2 - CE1 ND1 NE2 HE1 - -C -CA N -O - -[ HISB ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG CB 0.130 3 - ND1 NR5 -0.580 3 - CD2 CR5 0.000 3 - HD2 HC 0.000 3 - CE1 CR5 0.260 3 - HE1 HC 0.000 3 - NE2 NR5* 0.000 3 - HE2 H 0.190 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG ND1 - CG CD2 - ND1 CE1 - CD2 HD2 - CD2 NE2 - CE1 HE1 - CE1 NE2 - NE2 HE2 - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CG ND1 CD2 CB - CD2 CG ND1 CE1 - ND1 CG CD2 NE2 - CG ND1 CE1 NE2 - CG CD2 NE2 CE1 - CD2 NE2 CE1 ND1 - CE1 ND1 NE2 HE1 - NE2 CD2 CE1 HE2 - CD2 CG NE2 HD2 - -C -CA N -O - -[ HISH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG CB -0.050 3 - ND1 NR5* 0.380 3 - HD1 H 0.300 3 - CD2 CR5 0.000 3 - HD2 HC 0.000 3 - CE1 CR5 -0.240 3 - HE1 HC 0.000 3 - NE2 NR5* 0.310 3 - HE2 H 0.300 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG ND1 - CG CD2 - ND1 HD1 - ND1 CE1 - CD2 HD2 - CD2 NE2 - CE1 HE1 - CE1 NE2 - NE2 HE2 - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CG ND1 CD2 CB - CD2 CG ND1 CE1 - ND1 CG CD2 NE2 - CG ND1 CE1 NE2 - CG CD2 NE2 CE1 - CD2 NE2 CE1 ND1 - ND1 CG CE1 HD1 - CE1 ND1 NE2 HE1 - NE2 CE1 CD2 HE2 - CD2 CG NE2 HD2 - -C -CA N -O - -[ HOH ] - [ atoms ] - OW OW -0.820 0 - HW1 HW 0.410 0 - HW2 HW 0.410 0 - [ bonds ] - OW HW1 - OW HW2 - -[ HO4 ] - [ atoms ] - OW OWT4 0.0 0 - HW1 H 0.52 0 - HW2 H 0.52 0 - MW IW -1.04 0 - [ bonds ] - OW HW1 - OW HW2 - -[ HYP ] - [ atoms ] - N N 0.000 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C1 0.150 3 - HG HC 0.000 3 - OD1 OA -0.548 3 - HD1 HO 0.398 3 - CD2 C2 0.000 4 - HD1 HC 0.000 4 - HD2 HC 0.000 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N CA - CA C - C O - -C N - CA HA - CA CB - CB HB1 - CB HB2 - CB CG - CG HG - CG OD1 - OD1 HD1 - CG CD2 - CD2 HD1 - CD2 HD2 - CD2 N - [ impropers ] - N -C CA CD2 - -C -CA N -O - CA N C CB - CG CD2 CB OD1 - -[ ILE ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C1 0.000 2 - HB HC 0.000 2 - CG1 C2 0.000 3 - HG11 HC 0.000 3 - HG12 HC 0.000 3 - CG2 C3 0.000 4 - HG21 HC 0.000 4 - HG22 HC 0.000 4 - HG23 HC 0.000 4 - CD C3 0.000 5 - HD1 HC 0.000 5 - HD2 HC 0.000 5 - HD3 HC 0.000 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB - CB CG1 - CB CG2 - CG1 HG11 - CG1 HG12 - CG1 CD - CG2 HG21 - CG2 HG22 - CG2 HG23 - CD HD1 - CD HD2 - CD HD3 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CB CG1 CG2 CA - -[ LEU ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C1 0.000 3 - HG HC 0.000 3 - CD1 C3 0.000 4 - HD11 HC 0.000 4 - HD12 HC 0.000 4 - HD13 HC 0.000 4 - CD2 C3 0.000 5 - HD21 HC 0.000 5 - HD22 HC 0.000 5 - HD23 HC 0.000 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG HG - CG CD1 - CG CD2 - CD1 HD11 - CD1 HD12 - CD1 HD13 - CD2 HD21 - CD2 HD22 - CD2 HD23 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CG CD2 CD1 CB - -[ LYS ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C2 0.000 3 - HG1 HC 0.000 3 - HG2 HC 0.000 3 - CD C2 0.000 4 - HD1 HC 0.000 4 - HD2 HC 0.000 4 - CE C2 0.000 5 - HE1 HC 0.000 5 - HE2 HC 0.000 5 - NZ NL -0.830 5 - HZ1 H 0.415 5 - HZ2 H 0.415 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG HG1 - CG HG2 - CG CD - CD HD1 - CD HD2 - CD CE - CE HE1 - CE HE2 - CE NZ - NZ HZ1 - NZ HZ2 - C O - -C N - [ impropers ] - N -C CA H - NZ CE HZ2 NZ - -C -CA N -O - CA N C CB - NZ CE HZ2 HZ1 - -[ LYSH ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C2 0.000 3 - HG1 HC 0.000 3 - HG2 HC 0.000 3 - CD C2 0.000 4 - HD1 HC 0.000 4 - HD2 HC 0.000 4 - CE C2 0.127 5 - HE1 HC 0.000 5 - HE2 HC 0.000 5 - NZ NL 0.129 5 - HZ1 H 0.248 5 - HZ2 H 0.248 5 - HZ3 H 0.248 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG HG1 - CG HG2 - CG CD - CD HD1 - CD HD2 - CD CE - CE HE1 - CE HE2 - CE NZ - NZ HZ1 - NZ HZ2 - NZ HZ3 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ MET ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C2 0.000 3 - HG1 HC 0.000 3 - HG2 HC 0.000 3 - SD S 0.000 4 - CE C3 0.000 5 - HE1 HC 0.000 5 - HE2 HC 0.000 5 - HE3 HC 0.000 5 - C C 0.380 6 - O O -0.380 6 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG HG1 - CG HG2 - CG SD - SD CE - CE HE1 - CE HE2 - CE HE3 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ NAC ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C3 0.000 1 - HA1 HC 0.000 1 - HA2 HC 0.000 1 - HA3 HC 0.000 1 - [ bonds ] - N H - N CA - CA HA1 - CA HA2 - CA HA3 - -C N - [ impropers ] - N -C CA H - -[ NH2 ] - [ atoms ] - N NT -0.830 0 - H1 H 0.415 0 - H2 H 0.415 0 - [ bonds ] - -C N - N H1 - N H2 - [ impropers ] - -C H1 H2 N - -C -O N -CA - -[ PHE ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG CB 0.000 3 - CD1 CR6 -0.140 4 - HD1 HCR 0.140 4 - CD2 CR6 -0.140 5 - HD2 HCR 0.140 5 - CE1 CR6 -0.140 6 - HE1 HCR 0.140 6 - CE2 CR6 -0.140 7 - HE2 HCR 0.140 7 - CZ CR6 -0.140 8 - HZ HCR 0.140 8 - C C 0.380 9 - O O -0.380 9 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG CD1 - CG CD2 - CD1 HD1 - CD1 CE1 - CD2 HD2 - CD2 CE2 - CE1 HE1 - CE1 CZ - CE2 HE2 - CE2 CZ - CZ HZ - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 CE1 - CD1 CG CD2 CE2 - CG CD1 CE1 CZ - CG CD2 CE2 CZ - CD1 CE1 CZ CE2 - CD2 CE2 CZ CE1 - CD1 CE1 CG HD1 - CE1 CZ CD1 HE1 - CZ CE2 CE1 HZ - CE2 CD2 CZ HE2 - CD2 CG CE2 HD2 - -C -CA N -O - -[ PRO ] - [ atoms ] - N N 0.000 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG C2 0.000 3 - HG1 HC 0.000 3 - HG2 HC 0.000 3 - CD C2 0.000 4 - HD1 HC 0.000 4 - HD2 HC 0.000 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG HG1 - CG HG2 - CG CD - CD HD1 - CD HD2 - CD N - C O - -C N - [ impropers ] - N -C CA CD - -C -CA N -O - CA N C CB - -[ SER ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.150 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - OG OA -0.548 2 - HG HO 0.398 2 - C C 0.380 3 - O O -0.380 3 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB OG - OG HG - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - -[ THR ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C1 0.150 2 - HB HC 0.000 2 - OG1 OA -0.548 2 - HG1 HO 0.398 2 - CG2 C3 0.000 3 - HG21 HC 0.000 3 - HG22 HC 0.000 3 - HG23 HC 0.000 3 - C C 0.380 4 - O O -0.380 4 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB - CB OG1 - CB CG2 - OG1 HG1 - CG2 HG21 - CG2 HG22 - CG2 HG23 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CB OG1 CG2 CA - -[ TRP ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG CB -0.140 3 - CD1 CR5 -0.140 3 - HD1 HCR 0.140 3 - CD2 CB 0.000 3 - NE1 NR5* -0.050 3 - HE1 H 0.190 3 - CE2 CB 0.000 4 - CE3 CR6 -0.140 5 - HE3 HCR 0.140 5 - CZ2 CR6 -0.140 6 - HZ2 HCR 0.140 6 - CZ3 CR6 -0.140 7 - HZ3 HCR 0.140 7 - CH2 CR6 -0.140 8 - HH2 HCR 0.140 8 - C C 0.380 9 - O O -0.380 9 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG CD1 - CG CD2 - CD1 HD1 - CD1 NE1 - CD2 CE2 - CD2 CE3 - NE1 HE1 - NE1 CE2 - CE2 CZ2 - CE3 HE3 - CE3 CZ3 - CZ2 HZ2 - CZ2 CH2 - CZ3 HZ3 - CZ3 CH2 - CH2 HH2 - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 NE1 - CD1 CG CD2 CE2 - CG CD1 NE1 CE2 - CG CD2 CE2 NE1 - CD1 NE1 CE2 CD2 - NE1 CD1 CE2 HE1 - CD1 CG NE1 HD1 - CD2 CE2 CE3 CG - CE2 CD2 CZ2 NE1 - CE3 CD2 CE2 CZ2 - CD2 CE2 CZ2 CH2 - CE2 CD2 CE3 CZ3 - CE2 CZ2 CH2 CZ3 - CD2 CE3 CZ3 CH2 - CE3 CZ3 CH2 CZ2 - CE3 CD2 CZ3 HE3 - CZ3 CE3 CH2 HZ3 - CH2 CZ3 CZ2 HH2 - CZ2 CH2 CE2 HZ2 - -C -CA N -O - -[ TYR ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C2 0.000 2 - HB1 HC 0.000 2 - HB2 HC 0.000 2 - CG CB 0.000 3 - CD1 CR6 -0.140 4 - HD1 HCR 0.140 4 - CD2 CR6 -0.140 5 - HD2 HCR 0.140 5 - CE1 CR6 -0.140 6 - HE1 HCR 0.140 6 - CE2 CR6 -0.140 7 - HE2 HCR 0.140 7 - CZ CB 0.150 8 - OH OA -0.548 8 - HH HO 0.398 8 - C C 0.380 9 - O O -0.380 9 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB1 - CB HB2 - CB CG - CG CD1 - CG CD2 - CD1 HD1 - CD1 CE1 - CD2 HD2 - CD2 CE2 - CE1 HE1 - CE1 CZ - CE2 HE2 - CE2 CZ - CZ OH - OH HH - C O - -C N - [ impropers ] - N -C CA H - CA N C CB - CG CD1 CD2 CB - CD2 CG CD1 CE1 - CD1 CG CD2 CE2 - CG CD1 CE1 CZ - CG CD2 CE2 CZ - CD1 CE1 CZ CE2 - CD2 CE2 CZ CE1 - CD1 CE1 CG HD1 - CE1 CD1 CZ HE1 - CZ CE1 CE2 OH - CE2 CZ CD2 HE2 - CD2 CE2 CG HD2 - -C -CA N -O - -[ VAL ] - [ atoms ] - N N -0.280 0 - H H 0.280 0 - CA C1 0.000 1 - HA HC 0.000 1 - CB C1 0.000 2 - HB HC 0.000 2 - CG1 C3 0.000 3 - HG11 HC 0.000 3 - HG12 HC 0.000 3 - HG13 HC 0.000 3 - CG2 C3 0.000 4 - HG21 HC 0.000 4 - HG22 HC 0.000 4 - HG23 HC 0.000 4 - C C 0.380 5 - O O -0.380 5 - [ bonds ] - N H - N CA - CA HA - CA CB - CA C - CB HB - CB CG1 - CB CG2 - CG1 HG11 - CG1 HG12 - CG1 HG13 - CG2 HG21 - CG2 HG22 - CG2 HG23 - C O - -C N - [ impropers ] - N -C CA H - -C -CA N -O - CA N C CB - CB CG2 CG1 CA - -[ HEME ] - [ atoms ] - FE FE 0.400 0 - NA NP -0.100 0 - NB NP -0.100 0 - NC NP -0.100 0 - ND NP -0.100 0 - CHA CR61 0.000 1 - HHA HC 0.000 1 - C1A CHE 0.000 2 - C2A CHE 0.000 3 - C3A CHE 0.000 4 - C4A CHE 0.000 5 - CMA C3 0.000 6 - HMA1 HC 0 6 - HMA2 HC 0 6 - HMA3 HC 0 6 - CAA C2 0.000 7 - HAA1 HC 0 7 - HAA2 HC 0 7 - CBA C2 0.000 8 - HBA1 HC 0 8 - HBA2 HC 0 8 - CGA C 0.270 9 - O1A OM -0.635 9 - O2A OM -0.635 9 - H2A H 0 9 - CHB CR61 0.000 10 - HHB HC 0.000 10 - C1B CHE 0.000 11 - C2B CHE 0.000 12 - H2B HC 0 12 - C3B CHE 0.000 13 - C4B CHE 0.000 14 - CMB C3 0.000 15 - HMB1 HC 0 15 - HMB2 HC 0 15 - HMB3 HC 0 15 - CAB CR61 0.000 16 - HAB1 HC 0.000 16 - HAB2 HC 0.000 16 - CBB C2 0.000 17 - HBB1 HC 0.000 17 - HBB2 HC 0.000 17 - HBB3 HC 0.000 17 - CHC CR61 0.000 18 - HHC HC 0.000 18 - C1C CHE 0.000 19 - C2C CHE 0.000 20 - H2C HC 0 20 - C3C CHE 0.000 21 - C4C CHE 0.000 22 - CMC C3 0.000 23 - HMC1 HC 0 23 - HMC2 HC 0 23 - HMC3 HC 0 23 - CAC CR61 0.000 24 - HAC1 HC 0 24 - HAC2 HC 0 24 - CBC C3 0.000 25 - HBC1 HC 0 25 - HBC2 HC 0 25 - HBC3 HC 0 25 - CHD CR61 0.000 26 - HHD HC 0.000 26 - C1D CHE 0.000 27 - C2D CHE 0.000 28 - C3D CHE 0.000 29 - C4D CHE 0.000 30 - CMD C3 0.000 31 - HMD1 HC 0 31 - HMD2 HC 0 31 - HMD3 HC 0 31 - CAD C2 0.000 32 - HAD1 HC 0 32 - HAD2 HC 0 32 - CBD C2 0.000 33 - HBD1 HC 0 33 - HBD2 HC 0 33 - CGD C 0.270 34 - O1D OM -0.635 34 - O2D OM -0.635 34 - H2D H 0 34 - [ bonds ] - FE NA - FE NB - FE NC - FE ND - NA C1A - C1A C2A - C2A C3A - C3A C4A - NA C4A - C2A CAA - CAA CBA - CBA CGA - CGA O1A - CGA O2A - C3A CMA - CMA HMA1 - CMA HMA2 - CMA HMA3 - C4A CHB - CHB C1B - NB C1B - C1B C2B - C2B C3B - C3B C4B - NB C4B - C2B CMB - CMB HMB1 - CMB HMB2 - CMB HMB3 - C3B CAB - CAB CBB - C4B CHC - CHC C1C - NC C1C - C1C C2C - C2C C3C - C3C C4C - NC C4C - C2C CMC - CMC HMC1 - CMC HMC2 - CMC HMC3 - C3C CAC - CAC CBC - C4C CHD - CHD C1D - ND C1D - C1D C2D - C2D C3D - C3D C4D - ND C4D - C2D CMD - CMD HMD1 - CMD HMD2 - CMD HMD3 - C3D CAD - CAD CBD - CBD CGD - CGD O1D - CGD O2D - CHA C4D - CHA C1A - [ angles ] -; ai aj ak - NA FE NC ANG_180_0 - NB FE ND ANG_180_0 - [ dihedrals ] -; ai aj ak al - ND FE NA C1A DIH_0_0_2 - NA FE NB C1B DIH_0_0_2 - NB FE NC C1C DIH_0_0_2 - NC FE ND C1D DIH_0_0_2 - FE NA C1A CHA DIH_0_0_2 - FE NA C4A C3A DIH_0_0_2 - FE NB C1B CHB DIH_0_0_2 - FE NB C4B C3B DIH_0_0_2 - FE NC C1C CHC DIH_0_0_2 - FE NC C4C C3C DIH_0_0_2 - FE ND C1D CHD DIH_0_0_2 - FE ND C4D CHA DIH_0_0_2 - NA C1A C2A C3A DIH_0_0_2 - C1A C2A C3A C4A DIH_0_0_2 - C2A C3A C4A NA DIH_0_0_2 - NB C1B C2B C3B DIH_0_0_2 - C1B C2B C3B C4B DIH_0_0_2 - C2B C3B C4B NB DIH_0_0_2 - NC C1C C2C C3C DIH_0_0_2 - C1C C2C C3C C4C DIH_0_0_2 - C2C C3C C4C NC DIH_0_0_2 - ND C1D C2D C3D DIH_0_0_2 - C1D C2D C3D C4D DIH_0_0_2 - C2D C3D C4D ND DIH_0_0_2 - [ impropers ] - FE C1A C4A NA - FE C1B C4B NB - FE C1C C4C NC - FE C1D C4D ND - CHA NA C2A C1A - CHB NA C3A C4A - CHB NB C2B C1B - CHC NB C3B C4B - CHC NC C2C C1C - CHD NC C3C C4C - CHD ND C2D C1D - CHA ND C3D C4D - C2A C1A C3A CAA - C3A C2A C4A CMA - C2B C1B C3B CMB - C3B C2B C4B CAB - C2C C1C C3C CMC - C3C C2C C4C CAC - C2D C1D C3D CMD - C3D C2D C4D CAD - CBA O1A O2A CGA - CBD O1D O2D CGD - -[ OCT ] - [ atoms ] - C1 C3 0.0 0 - H11 HC 0.0 0 - H12 HC 0.0 0 - H13 HC 0.0 0 - C2 C2 0.0 1 - H21 HC 0.0 1 - H22 HC 0.0 1 - C3 C2 0.0 2 - H31 HC 0.0 2 - H32 HC 0.0 2 - C4 C2 0.0 3 - H41 HC 0.0 3 - H42 HC 0.0 3 - C5 C2 0.0 4 - H51 HC 0.0 4 - H52 HC 0.0 4 - C6 C2 0.0 5 - H61 HC 0.0 5 - H62 HC 0.0 5 - C7 C2 0.0 6 - H71 HC 0.0 6 - H72 HC 0.0 6 - C8 C2 0.15 7 - H81 HC 0.0 7 - H82 HC 0.0 7 - O9 OA -0.548 7 - H10 HO 0.398 7 - - [ bonds ] -C1 H11 -C1 H12 -C1 H13 -C1 C2 -C2 H21 -C2 H22 -C2 C3 -C3 H31 -C3 H32 -C3 C4 -C4 H41 -C4 H42 -C4 C5 -C5 H51 -C5 H52 -C5 C6 -C6 H61 -C6 H62 -C6 C7 -C7 H71 -C7 H72 -C7 C8 -C8 H81 -C8 H82 -C8 O9 -O9 H10 - - -[ ZN ] - [ atoms ] - ZN ZN 2.000 0 - -[ CA ] - [ atoms ] - CA CA 2.000 0 - - diff --git a/share/top/gmx2.ff/aminoacids.vsd b/share/top/gmx2.ff/aminoacids.vsd deleted file mode 100644 index c3d0926f5d..0000000000 --- a/share/top/gmx2.ff/aminoacids.vsd +++ /dev/null @@ -1,195 +0,0 @@ -[ CH3 ] - C3 N MCH3 - C3 S MCH3 - C3 C MCH3 - C3 CB MCH3 - C3 C1 MCH3 - C3 C2 MCH3 - C3 NR6* MCH3 - -[ NH3 ] - NL C MNH3 - NL C1 MNH3 - NL C2 MNH3 -[ NH2 ] - NT planar - NZ planar - NL C MNH3 - NL C1 MNH3 - NL C2 MNH3 - -; Data for generating dummy aromatic rings. -; Actually we dont need all these bonds and angles, -; but by specifying them here it is easier to improve -; the dummy generation code later. -[ PHE ] - CG CD1 0.139 - CG CD2 0.139 - CD1 CE1 0.139 - CD2 CE2 0.139 - CE1 CZ 0.139 - CE2 CZ 0.139 - CD1 HD1 0.108 - CD2 HD2 0.108 - CE1 HE1 0.108 - CE2 HE2 0.108 - CZ HZ 0.108 - CG CD1 CE1 120.0 - CD1 CE1 CZ 120.0 - CE1 CZ CE2 120.0 - CZ CE2 CD2 120.0 - CE2 CD2 CG 120.0 - CD2 CG CD1 120.0 - CG CD1 HD1 120.0 - CG CD2 HD2 120.0 - HD1 CD1 CE1 120.0 - CD1 CE1 HE1 120.0 - HE1 CE1 CZ 120.0 - CE1 CZ HZ 120.0 - HZ CZ CE2 120.0 - CZ CE2 HE2 120.0 - HE2 CE2 CD2 120.0 - HD2 CD2 CG 120.0 - -[ TYR ] - CG CD1 0.139 - CG CD2 0.139 - CD1 CE1 0.139 - CD2 CE2 0.139 - CE1 CZ 0.139 - CE2 CZ 0.139 - CD1 HD1 0.108 - CD2 HD2 0.108 - CE1 HE1 0.108 - CE2 HE2 0.108 - CZ OH 0.136 - OH HH 0.100 - CG CD1 CE1 120.0 - CD1 CE1 CZ 120.0 - CE1 CZ CE2 120.0 - CZ CE2 CD2 120.0 - CE2 CD2 CG 120.0 - CD2 CG CD1 120.0 - CG CD1 HD1 120.0 - CG CD2 HD2 120.0 - HD1 CD1 CE1 120.0 - CD1 CE1 HE1 120.0 - HE1 CE1 CZ 120.0 - CE1 CZ OH 120.0 - CZ OH HH 109.5 - OH CZ CE2 120.0 - CZ CE2 HE2 120.0 - HE2 CE2 CD2 120.0 - HD2 CD2 CG 120.0 - -[ TRP ] - CB CG 0.153 - CG CD1 0.139 - CD1 NE1 0.133 - NE1 CE2 0.133 - CE2 CD2 0.139 - CD2 CG 0.139 - CE2 CZ2 0.139 - CZ2 CH2 0.139 - CH2 CZ3 0.139 - CZ3 CE3 0.139 - CE3 CD2 0.139 - CD1 HD1 0.108 - NE1 HE1 0.100 - CE3 HE3 0.108 - CZ2 HZ2 0.108 - CZ3 HZ3 0.108 - CH2 HH2 0.108 - CB CG CD1 126.0 - CB CG CD2 126.0 - CG CD1 NE1 108.0 - CD1 NE1 CE2 108.0 - NE1 CE2 CD2 108.0 - CE2 CD2 CG 108.0 - CD2 CG CD1 108.0 - NE1 CE2 CZ2 132.0 - CE2 CD2 CE3 120.0 - CD2 CE2 CZ2 120.0 - CE2 CZ2 CH2 120.0 - CZ2 CH2 CZ3 120.0 - CH2 CZ3 CE3 120.0 - CZ3 CE3 CD2 120.0 - CE3 CD2 CG 132.0 - CG CD1 HD1 126.0 - HD1 CD1 NE1 126.0 - CD1 NE1 HE1 126.0 - HE1 NE1 CE2 126.0 - CZ3 CE3 HE3 120.0 - HE3 CE3 CD2 120.0 - CE2 CZ2 HZ2 120.0 - HZ2 CZ2 CH2 120.0 - CH2 CZ3 HZ3 120.0 - HZ3 CZ3 CE3 120.0 - CZ2 CH2 HH2 120.0 - HH2 CH2 CZ3 120.0 - -[ HISA ] - CG ND1 0.133 - ND1 CE1 0.133 - CE1 NE2 0.133 - NE2 CD2 0.133 - CD2 CG 0.133 - ND1 HD1 0.100 - CE1 HE1 0.109 - CD2 HD2 0.109 - CG ND1 CE1 108.0 - ND1 CE1 NE2 108.0 - CE1 NE2 CD2 108.0 - NE2 CD2 CG 108.0 - CD2 CG ND1 108.0 - CG ND1 HD1 126.0 - HD1 ND1 CE1 126.0 - ND1 CE1 HE1 126.0 - HE1 CE1 NE2 126.0 - CG CD2 HD2 126.0 - HD2 CD2 NE2 126.0 - -[ HISB ] - CG ND1 0.133 - ND1 CE1 0.133 - CE1 NE2 0.133 - NE2 CD2 0.133 - CD2 CG 0.133 - CD2 HD2 0.109 - CE1 HE1 0.109 - NE2 HE2 0.100 - CG ND1 CE1 108.0 - ND1 CE1 NE2 108.0 - CE1 NE2 CD2 108.0 - NE2 CD2 CG 108.0 - CD2 CG ND1 108.0 - NE2 CD2 HD2 126.0 - HD2 CD2 CG 126.0 - ND1 CE1 HE1 126.0 - HE1 CE1 NE2 126.0 - CE1 NE2 HE2 126.0 - HE2 NE2 CD2 126.0 - -[ HISH ] - CG ND1 0.133 - ND1 CE1 0.133 - CE1 NE2 0.133 - NE2 CD2 0.133 - CD2 CG 0.133 - ND1 HD1 0.100 - CE1 HE1 0.109 - CD2 HD2 0.109 - NE2 HE2 0.100 - CG ND1 CE1 108.0 - ND1 CE1 NE2 108.0 - CE1 NE2 CD2 108.0 - NE2 CD2 CG 108.0 - CD2 CG ND1 108.0 - CG ND1 HD1 126.0 - HD1 ND1 CE1 126.0 - ND1 CE1 HE1 126.0 - HE1 CE1 NE2 126.0 - CE1 NE2 HE2 126.0 - HE2 NE2 CD2 126.0 - NE2 CD2 HD2 126.0 - HD2 CD2 CG 126.0 diff --git a/share/top/gmx2.ff/atomtypes.atp b/share/top/gmx2.ff/atomtypes.atp deleted file mode 100644 index 7958a0941c..0000000000 --- a/share/top/gmx2.ff/atomtypes.atp +++ /dev/null @@ -1,56 +0,0 @@ - O 15.99940 ; CARBONYL OXYGEN (C=O) - OM 15.99940 ; CARBOXYL OXYGEN (CO-) - OA 15.99940 ; HYDROXYL OXYGEN (OH) - OW 15.99940 ; WATER OXYGEN - N 14.00670 ; PEPTIDE NITROGEN (N OR NH) - NT 14.00670 ; TERMINAL NITROGEN (NH2) - NL 14.00670 ; TERMINAL NITROGEN (NH3) - NR5 14.00670 ; AROMATIC N (5-RING,2 BONDS) - NR5* 14.00670 ; AROMATIC N (5-RING,3 BONDS) - NP 14.00670 ; PORPHYRIN NITROGEN - C 12.01100 ; BARE CARBON (PEPTIDE,C=O,C-N) - C1 12.01100 ; ALIPHATIC CH-GROUP - C2 12.01100 ; ALIPHATIC CH2-GROUP - C3 12.01100 ; ALIPHATIC CH3-GROUP - CR51 13.01900 ; AROMATIC CH-GROUP (5-RING), united - CR61 13.01900 ; AROMATIC CH-GROUP (6-RING), united - CB 12.01100 ; BARE CARBON (5-,6-RING) - H 1.00800 ; HYDROGEN BONDED TO NITROGEN - HO 1.00800 ; HYDROXYL HYDROGEN - HW 1.00800 ; WATER HYDROGEN - HS 1.00800 ; HYDROGEN BONDED TO SULFUR - S 32.06000 ; SULFUR - FE 55.84700 ; IRON - ZN 65.37000 ; ZINC - NZ 14.00670 ; ARG NH (NH2) - NE 14.00670 ; ARG NE (NH) - P 30.97380 ; PHOSPHOR - OS 15.99940 ; SUGAR OR ESTER OXYGEN - CS1 13.01900 ; SUGAR CH-GROUP - NR6 14.00670 ; AROMATIC N (6-RING,2 BONDS) - NR6* 14.00670 ; AROMATIC N (6-RING,3 BONDS) - CS2 14.02700 ; SUGAR CH2-GROUP - SI 28.08000 ; SILICON - NA 22.98980 ; SODIUM (1+) - CL 35.45300 ; CHLORINE (1-) - CA 40.08000 ; CALCIUM (2+) - MG 24.30500 ; MAGNESIUM (2+) - F 18.99840 ; FLUORINE (COV. BOUND) - CP2 14.02700 ; ALIPHATIC CH2-GROUP USING Ryckaert- - CP3 15.03500 ; ALIPHATIC CH3-GROUP USING Ryckaert- - CR5 12.01100 ; AROMATIC CH-GROUP (5-RING)+H - CR6 12.01100 ; AROMATIC C- bonded to H (6-RING)+H - HCR 1.00800 ; H attached to aromatic C (5 or 6 ri - OWT3 15.99940 ; TIP3P WATER OXYGEN - OWT4 15.99940 ; TIP4P WATER OXYGEN - SD 32.06000 ; DMSO Sulphur - OD 15.99940 ; DMSO Oxygen - CD 15.03500 ; DMSO Carbon - HC 1.00800 ; H attached to aliphatic carbon - MNH3 0 ; Dummy mass in rigid tetraedrical NH3 group - MCH3 0 ; Dummy mass in rigid tetraedrical CH3 group - MW 0 ; Dummy mass in rigid tyrosine rings - CHE 12.01100 ; HEME RING CARBON - CH3 15.03500 ; - CH2 14.02700 ; - IW 0 ; Dummy particle in TIP4P etc. diff --git a/share/top/gmx2.ff/ff_dum.itp b/share/top/gmx2.ff/ff_dum.itp deleted file mode 100644 index 6532598eb7..0000000000 --- a/share/top/gmx2.ff/ff_dum.itp +++ /dev/null @@ -1,35 +0,0 @@ -; These constraints are used for vsite constructions as generated by pdb2gmx. -; Values depend on the details of the forcefield, vis. bondlengths and angles -; These parameters are designed to be used with the GROMACS forcefields -; ffgmx and ffgmx2 and with the GROMOS96 forcefields G43a1, G43a2 and G43b1. - -; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, -; since an increased hydrogen mass translates into increased momentum of -; inertia which translates into a larger distance between the dummy masses. -#ifdef HEAVY_H -; now the constraints for the rigid NH3 groups -#define DC_MNC1 0.175695 -#define DC_MNC2 0.188288 -#define DC_MNMN 0.158884 -; now the constraints for the rigid CH3 groups -#define DC_MCN 0.198911 -#define DC_MCS 0.226838 -#define DC_MCC 0.204247 -#define DC_MCNR 0.199798 -#define DC_MCMC 0.184320 -#else -; now the constraints for the rigid NH3 groups -#define DC_MNC1 0.144494 -#define DC_MNC2 0.158002 -#define DC_MNMN 0.079442 -; now the constraints for the rigid CH3 groups -#define DC_MCN 0.161051 -#define DC_MCS 0.190961 -#define DC_MCC 0.166809 -#define DC_MCNR 0.162009 -#define DC_MCMC 0.092160 -#endif -; and the angle-constraints for OH and SH groups in proteins: -#define DC_CS 0.23721 -#define DC_CO 0.19849 -#define DC_PO 0.21603 diff --git a/share/top/gmx2.ff/ffbonded.itp b/share/top/gmx2.ff/ffbonded.itp deleted file mode 100644 index 279bf58dc8..0000000000 --- a/share/top/gmx2.ff/ffbonded.itp +++ /dev/null @@ -1,632 +0,0 @@ -[ bondtypes ] - ; i j func b0 kb - C O 1 0.12300 502080. - C OM 1 0.12500 418400. - C OA 1 0.13600 376560. - C N 1 0.13300 418400. - C NT 1 0.13300 376560. - C NL 1 0.13300 376560. - C1 OA 1 0.14300 334720. - C1 N 1 0.14700 376560. - C1 NT 1 0.14700 376560. - C1 NL 1 0.14700 376560. - C1 C 1 0.15300 334720. - C1 C1 1 0.15300 334720. - C2 OM 1 0.14300 376560. - C2 OA 1 0.14300 334720. - C2 N 1 0.14700 376560. - C2 NT 1 0.14700 376560. - C2 NL 1 0.14700 376560. - C2 C 1 0.15300 334720. - C2 C1 1 0.15300 334720. - C2 C2 1 0.15300 334720. - C3 N 1 0.14700 376560. - C3 C 1 0.15300 334720. - C3 C1 1 0.15300 334720. - C3 C2 1 0.15300 334720. - CR51 NR5 1 0.13300 418400. - CR51 NR5* 1 0.13300 418400. - CR61 C2 1 0.13900 418400. - CR61 CR61 1 0.13900 418400. - CB O 1 0.12300 502080. - CB OA 1 0.13600 376560. - CB NT 1 0.13300 376560. - CB NR5 1 0.13300 418400. - CB NR5* 1 0.13300 418400. - CB NP 1 0.13800 418400. - CB C 1 0.15300 334720. - CB C2 1 0.15300 334720. - CB C3 1 0.15300 334720. - CB CR51 1 0.13300 418400. - CB CR61 1 0.13900 418400. - CB CB 1 0.13900 418400. - H N 1 0.10000 374468. - H NT 1 0.10000 374468. - H NL 1 0.10000 374468. - H NR5* 1 0.10000 374468. - HO OA 1 0.10000 313800. - HW OW 1 0.10000 418400. - S O 1 0.15000 376560. - S C2 1 0.18300 376560. - S C3 1 0.17800 376560. - S HS 1 0.13300 313800. - S S 1 0.20400 418400. - FE NR5 1 0.19800 418400. - FE NP 1 0.20900 418400. - NZ C 1 0.13400 376560. - NZ H 1 0.10000 374468. - NE C 1 0.13400 376560. - NE C2 1 0.14700 376560. - NE H 1 0.10000 374468. - P OM 1 0.14800 376560. - P OA 1 0.16100 251040. - OS C2 1 0.14300 251040. - OS P 1 0.16100 251040. - CS1 OA 1 0.14300 251040. - CS1 NR5* 1 0.14800 251040. - CS1 C2 1 0.15300 251040. - CS1 OS 1 0.14350 251040. - CS1 CS1 1 0.15200 251040. - NR6 CR61 1 0.13200 418400. - NR6 CB 1 0.13400 418400. - NR6* C2 1 0.14800 334720. - NR6* C3 1 0.14800 334720. - NR6* CR61 1 0.14000 334720. - NR6* CB 1 0.14000 334720. - NR6* H 1 0.10000 374468. - NR6* CS1 1 0.14800 334720. - CS2 OA 1 0.14300 251040. - CS2 CR61 1 0.13900 334720. - CS2 CB 1 0.13900 334720. - CS2 OS 1 0.14350 251040. - CS2 CS1 1 0.15200 251040. - CS2 NR6* 1 0.14000 334720. - SI C1 1 0.18700 251040. - SI OS 1 0.16300 251040. - F C 1 0.13600 418400. - CR5 HCR 1 0.10800 292880. - CR6 HCR 1 0.10800 292880. - CB CR6 1 0.13900 418400. - CR51 CR51 1 0.13300 418400. - NR6 C2 1 0.13400 418400. -; NR6* C2 1 0.13400 418400. - NR6* CR5 1 0.13400 418400. - CB CR5 1 0.13900 418400. - CR5 NR5 1 0.13300 418400. - CR5 NR5* 1 0.13300 418400. - CR6 C2 1 0.13900 418400. - CR6 CR6 1 0.13900 418400. - CP2 CP2 1 0.15300 334720. - CP3 CP2 1 0.15300 334720. - C CP2 1 0.15300 334720. - OS C 1 0.14350 251040. - C1 OS 1 0.14350 251040. -; Added by RMS & EAB, Oct 95 - CR5 HC 1 0.10900 292880. - C1 HC 1 0.10900 292880. - C2 HC 1 0.10900 292880. - C3 HC 1 0.10900 292880. - -; get the constraint distances -#include "ff_dum.itp" - -[ constrainttypes ] -; now the constraints for the rigid NH3 groups - MNH3 C 2 DC_MNC1 - MNH3 C1 2 DC_MNC2 - MNH3 C2 2 DC_MNC2 - MNH3 MNH3 2 DC_MNMN -; now the constraints for the rigid CH3 groups - MCH3 N 2 DC_MCN - MCH3 S 2 DC_MCS - MCH3 C 2 DC_MCC - MCH3 CB 2 DC_MCC - MCH3 C1 2 DC_MCC - MCH3 C2 2 DC_MCC - MCH3 NR6* 2 DC_MCNR - MCH3 MCH3 2 DC_MCMC -; and the angle-constraining bonds for OH and SH groups in proteins: - C2 HS 2 DC_CS - C2 HO 2 DC_CO - C1 HO 2 DC_CO - CB HO 2 DC_CO - C HO 2 DC_CO - P HO 2 DC_PO - -[ angletypes ] - ; i j k func tHC cth - HO OA C 1 109.500 397.480 - HO OA C1 1 109.500 397.480 - HO OA C2 1 109.500 397.480 - HO OA CB 1 109.500 397.480 - P OA HO 1 109.500 397.480 - CS1 OA HO 1 109.500 397.480 - CS2 OA HO 1 109.500 397.480 - HW OW HW 1 109.500 502.080 - C1 N C 1 122.000 502.080 - C2 N C 1 122.000 502.080 - C2 N C1 1 116.000 502.080 - C3 N C 1 117.000 502.080 - C3 N C1 1 125.000 502.080 - C3 N C2 1 125.000 502.080 - H N C 1 123.000 292.880 - H N C1 1 115.000 376.560 - H N C2 1 115.000 376.560 - H N C3 1 120.000 376.560 - H NT C 1 120.000 292.880 - H NT C1 1 120.000 376.560 - H NT C2 1 120.000 376.560 - H NT CB 1 120.000 292.880 - H NT H 1 120.000 334.720 - H NL C 1 109.500 376.560 - H NL C1 1 109.500 376.560 - H NL C2 1 109.500 376.560 - H NL H 1 109.500 334.720 - CR51 NR5 CR51 1 108.000 418.400 - CB NR5 CR51 1 108.000 418.400 - FE NR5 CR51 1 125.000 251.040 - CR51 NR5* CR51 1 108.000 418.400 - CB NR5* CR51 1 108.000 418.400 - CS1 NR5* CR51 1 126.000 418.400 - CS1 NR5* CB 1 126.000 418.400 - H NR5* CR51 1 126.000 376.560 - H NR5* CB 1 126.000 376.560 - CB NP CB 1 108.000 418.400 - FE NP CB 1 126.000 418.400 - OM C OM 1 126.000 502.080 - OA C O 1 124.000 502.080 - N C O 1 124.000 502.080 - NT C O 1 124.000 502.080 - NL C O 1 124.000 502.080 - C1 C O 1 121.000 502.080 - C1 C OM 1 117.000 502.080 - C1 C OA 1 115.000 502.080 - C1 C N 1 115.000 502.080 - C1 C NT 1 115.000 502.080 - C2 C O 1 121.000 502.080 - C2 C OM 1 117.000 502.080 - C2 C OA 1 115.000 502.080 - C2 C N 1 115.000 502.080 - C2 C NT 1 115.000 502.080 - C2 C NL 1 115.000 502.080 - C3 C O 1 121.000 502.080 - C3 C N 1 115.000 502.080 - CB C O 1 121.000 502.080 - CB C N 1 115.000 502.080 - CB C NT 1 115.000 502.080 - NZ C NZ 1 120.000 502.080 - NE C NZ 1 120.000 502.080 - C C1 N 1 109.500 460.240 - C C1 NT 1 109.500 460.240 - C C1 NL 1 109.500 460.240 - C1 C1 OA 1 109.500 460.240 - C1 C1 N 1 109.500 460.240 - C1 C1 NT 1 109.500 460.240 - C1 C1 NL 1 109.500 460.240 - C1 C1 C 1 109.500 460.240 - C1 C1 C1 1 111.000 460.240 - C2 C1 OA 1 109.500 460.240 - C2 C1 N 1 109.500 460.240 - C2 C1 NT 1 109.500 460.240 - C2 C1 NL 1 109.500 460.240 - C2 C1 C 1 109.500 460.240 - C2 C1 C1 1 111.000 460.240 - C2 C1 C2 1 109.500 460.240 - C3 C1 OA 1 111.000 460.240 - C3 C1 N 1 109.500 460.240 - C3 C1 NT 1 109.500 460.240 - C3 C1 NL 1 109.500 460.240 - C3 C1 C 1 109.500 460.240 - C3 C1 C1 1 111.000 460.240 - C3 C1 C2 1 111.000 460.240 - C3 C1 C3 1 111.000 460.240 - SI C1 C3 1 109.500 460.240 - C C2 N 1 109.500 460.240 - C C2 NT 1 109.500 460.240 - C C2 NL 1 109.500 460.240 - C1 C2 OA 1 109.500 460.240 - C1 C2 N 1 109.500 460.240 - C1 C2 C 1 111.000 460.240 - C1 C2 C1 1 109.500 460.240 - C2 C2 OM 1 109.500 460.240 - C2 C2 OA 1 109.500 460.240 - C2 C2 N 1 109.500 460.240 - C2 C2 NT 1 109.500 460.240 - C2 C2 NL 1 109.500 460.240 - C2 C2 C 1 111.000 460.240 - C2 C2 C1 1 111.000 460.240 - C2 C2 C2 1 111.000 460.240 - C3 C2 OM 1 109.500 460.240 - C3 C2 OA 1 111.000 460.240 - C3 C2 C2 1 111.000 460.240 - C3 C2 C1 1 111.000 460.240 - CB C2 OM 1 109.500 460.240 - CB C2 C1 1 111.000 460.240 - CB C2 C2 1 111.000 460.240 - S C2 C1 1 113.000 460.240 - S C2 C2 1 113.000 460.240 - NE C2 C2 1 109.500 460.240 - OS C2 C1 1 111.000 460.240 - NR6* C2 C1 1 111.000 460.240 - NR6* C2 CB 1 109.500 460.240 - NR6* C2 CS1 1 109.500 460.240 - NR5* CR51 NR5 1 108.000 418.400 - NR5* CR51 NR5* 1 108.000 418.400 - CB CR51 NR5 1 108.000 418.400 - CB CR51 NR5* 1 108.000 418.400 - CR61 CR61 CR61 1 120.000 418.400 - CB CR61 C2 1 126.000 418.400 - CB CR61 CR61 1 120.000 418.400 - CB CR61 CB 1 120.000 418.400 - NR6 CR61 CB 1 120.000 418.400 - NR6 CR61 NR6 1 120.000 418.400 - NR6* CR61 CR61 1 120.000 418.400 - NR6* CR61 CB 1 120.000 418.400 - CS2 CR61 CR61 1 120.000 418.400 - C2 CB NR5 1 126.000 418.400 - C2 CB NR5* 1 126.000 418.400 - CR51 CB NR5 1 108.000 418.400 - CR51 CB NR5* 1 108.000 418.400 - CR51 CB C2 1 126.000 418.400 - CR61 CB OA 1 120.000 418.400 - CR61 CB NT 1 120.000 418.400 - CR61 CB NR5* 1 132.000 418.400 - CR61 CB NP 1 126.000 418.400 - CR61 CB C 1 120.000 418.400 - CR61 CB C2 1 120.000 418.400 - CR61 CB C3 1 120.000 418.400 - CR61 CB CR61 1 120.000 418.400 - CB CB O 1 120.000 418.400 - CB CB NT 1 120.000 418.400 - CB CB NR5 1 108.000 418.400 - CB CB NR5* 1 108.000 418.400 - CB CB NP 1 108.000 418.400 - CB CB C2 1 126.000 418.400 - CB CB C3 1 120.000 418.400 - CB CB CR51 1 108.000 418.400 - CB CB CR61 1 120.000 418.400 - CB CB CB 1 120.000 418.400 - NR6 CB O 1 120.000 418.400 - NR6 CB NT 1 120.000 418.400 - NR6 CB NR5* 1 132.000 418.400 - NR6 CB C2 1 120.000 418.400 - NR6 CB CR61 1 120.000 418.400 - NR6 CB CB 1 120.000 418.400 - NR6 CB NR6 1 120.000 418.400 - NR6* CB O 1 120.000 418.400 - NR6* CB NT 1 120.000 418.400 - NR6* CB CR61 1 120.000 418.400 - NR6* CB CB 1 120.000 418.400 - NR6* CB NR6 1 120.000 418.400 - NR6* CB NR6* 1 120.000 418.400 - CS2 CB C 1 120.000 418.400 - CS2 CB C2 1 120.000 418.400 - CS2 CB CR61 1 120.000 418.400 - CS2 CB NR6 1 120.000 418.400 - C3 S O 1 107.000 460.240 - C3 S C2 1 100.000 460.240 - C3 S C3 1 97.000 460.240 - HS S C2 1 96.000 397.480 - S S C2 1 104.000 460.240 - NP FE NR5 1 115.000 41.840 - NP FE NP 1 90.000 418.400 - H NZ C 1 120.000 292.880 - H NZ H 1 120.000 334.720 - C2 NE C 1 124.000 502.080 - H NE C 1 120.000 292.880 - H NE C2 1 116.000 376.560 - OM P OM 1 120.000 585.760 - OA P OM 1 109.600 397.480 - OS P OM 1 109.600 397.480 - OS P OA 1 103.000 397.480 - OS P OS 1 103.000 397.480 - P OS C2 1 120.000 397.480 - P OS P 1 120.000 397.480 - CS1 OS P 1 120.000 397.480 - CS1 OS CS1 1 109.500 334.720 - CS2 OS P 1 120.000 397.480 - SI OS CS1 1 120.000 397.480 - SI OS CS2 1 120.000 397.480 - SI OS SI 1 155.000 397.480 - OS CS1 NR5* 1 109.500 284.512 - CS1 CS1 OA 1 109.500 284.512 - CS1 CS1 NR5* 1 109.500 284.512 - CS1 CS1 OS 1 109.500 284.512 - CS1 CS1 CS1 1 109.500 251.040 - NR6* CS1 C2 1 109.500 251.040 - NR6* CS1 OS 1 109.500 284.512 - NR6* CS1 CS1 1 109.500 251.040 - CS2 CS1 OA 1 109.500 284.512 - CS2 CS1 NR5* 1 109.500 284.512 - CS2 CS1 C2 1 109.500 251.040 - CS2 CS1 OS 1 109.500 284.512 - CS2 CS1 CS1 1 109.500 251.040 - CS2 CS1 NR6* 1 109.500 251.040 - CB NR6 CR61 1 120.000 418.400 - CB NR6 CB 1 120.000 418.400 - C3 NR6* C2 1 120.000 418.400 - CR61 NR6* CR61 1 120.000 418.400 - CB NR6* C2 1 120.000 418.400 - CB NR6* C3 1 120.000 418.400 - CB NR6* CR61 1 120.000 418.400 - CB NR6* CB 1 120.000 418.400 - H NR6* C2 1 120.000 376.560 - H NR6* CB 1 120.000 376.560 - CS1 NR6* CR61 1 120.000 418.400 - CS1 NR6* CB 1 120.000 418.400 - CS1 NR6* H 1 120.000 376.560 - CS2 NR6* CB 1 120.000 418.400 - CS2 NR6* H 1 120.000 376.560 - CB CS2 CR61 1 120.000 418.400 - CS1 CS2 OA 1 109.500 284.512 - CS1 CS2 OS 1 109.500 284.512 - CS1 CS2 CS1 1 109.500 251.040 - NR6* CS2 CB 1 120.000 418.400 - NR6* CS2 CS1 1 120.000 418.400 - C1 SI C1 1 109.500 397.480 - OS SI C1 1 109.500 397.480 - OS SI OS 1 109.500 397.480 - F C F 1 107.600 460.240 - C2 C F 1 111.400 460.240 - C C2 OA 1 110.900 460.240 - CS1 OS C2 1 112.900 397.480 - OS C2 C2 1 107.900 460.240 - CR6 CR6 HCR 1 120.000 376.560 - CR5 CR6 HCR 1 120.000 376.560 - CB CR6 HCR 1 120.000 376.560 - CB CR5 HCR 1 120.000 376.560 - NR5* CR5 HCR 1 120.000 376.560 - NR5* CR6 HCR 1 120.000 376.560 - CB CR51 CR51 1 108.000 418.400 - H N H 1 109.500 334.720 - C C1 OA 1 109.500 460.240 - NL C1 C3 1 109.500 460.240 - C2 S S 1 104.000 460.240 - NR5* CB CR61 1 132.000 418.400 - C1 CB NR5 1 126.000 418.400 -; CB NR5 CR51 1 125.000 251.040 - CB C NR6* 1 120.000 418.400 - O C NR6* 1 120.000 418.400 - C NR6* H 1 120.000 376.560 - CB CB C 1 120.000 418.400 - NR6 CB C 1 120.000 418.400 - C NR6* C 1 120.000 418.400 - NR6 CB NR6* 1 120.000 418.400 - NR6 CB O 1 120.000 418.400 - C2 NT C1 1 116.000 502.080 - CR5 CB C2 1 126.000 418.400 - CB CB CR5 1 108.000 418.400 - CB CR5 NR5* 1 108.000 418.400 - CB CB CR6 1 120.000 418.400 - H NR5* CR5 1 126.000 376.560 - CB NR5* CR5 1 108.000 418.400 - CR6 CB NR5* 1 132.000 418.400 - CB CR6 C2 1 126.000 418.400 - CB CR6 CR6 1 120.000 418.400 - CB CR6 CB 1 120.000 418.400 - NR6 CR6 CB 1 120.000 418.400 - CR6 CR6 CR6 1 120.000 418.400 - CR6 CB C2 1 120.000 418.400 - CR6 CB CR6 1 120.000 418.400 - CB CR6 C2 1 126.000 418.400 - CB CR6 CR6 1 120.000 418.400 - CB CR6 CB 1 120.000 418.400 - NR6 CR6 CB 1 120.000 418.400 - NR6 CR6 NR6 1 120.000 418.400 - NR6* CR6 CR6 1 120.000 418.400 - NR6* CR6 CB 1 120.000 418.400 - CS2 CR6 CR6 1 120.000 418.400 - CR6 CB OA 1 120.000 418.400 - CR6 CB NT 1 120.000 418.400 - CR6 CB NR5* 1 132.000 418.400 - CR6 CB NP 1 126.000 418.400 - CR6 CB C 1 120.000 418.400 - CR6 CB C2 1 120.000 418.400 - CR6 CB C3 1 120.000 418.400 - CR6 CB CR6 1 120.000 418.400 - CP2 CP2 CP2 1 111.000 460.240 - CP2 CP2 CP3 1 111.000 460.240 - C CP2 CP2 1 111.000 460.240 - O C CP2 1 121.000 502.080 - OA C CP2 1 115.000 502.080 - OS C CP2 1 121.000 502.080 -; C1 C2 OS 1 121.000 502.080 - C1 OS C 1 119.000 397.480 - C2 C1 OS 1 106.000 397.480 - OS C O 1 124.000 397.480 - C2 OS C 1 119.000 397.480 - -; Added by DvdS, Oct 95 - NL C1 HC 1 109.500 292.880 ; N-terminus - NT C1 HC 1 109.500 292.880 ; N-terminus - NR5* CB CR5 1 108.000 418.400 ; HIS stuff - CB CR5 HC 1 126.000 292.880 - NR5* CR5 HC 1 126.000 292.880 - NR5* CR5 NR5* 1 108.000 418.400 - CR5 NR5* CR5 1 108.000 418.400 - NR5 CB CR5 1 108.000 418.400 - CB NR5 CR5 1 108.000 418.400 - NR5 CR5 HC 1 126.000 292.880 - NR5 CR5 NR5* 1 126.000 292.880 - CB CR5 NR5 1 108.000 418.400 - HC CR5 NR5 1 126.000 292.880 - CR5 NR5 CR5 1 108.000 418.400 - -; Added by RMS & EAB, Oct 95 - C1 C3 HC 1 109.500 292.880 - C2 C3 HC 1 109.500 292.880 - C3 C3 HC 1 109.500 292.880 - S C3 HC 1 109.500 292.880 - HC C3 HC 1 109.500 292.880 - HC C2 HC 1 109.500 292.880 - HC C1 HC 1 109.500 292.880 - N C2 HC 1 109.500 292.880 - NT C2 HC 1 109.500 292.880 - NL C2 HC 1 109.500 292.880 - C C2 HC 1 109.500 292.880 - CB C2 HC 1 109.500 292.880 - C1 C2 HC 1 109.500 292.880 - C2 C2 HC 1 109.500 292.880 - C3 C2 HC 1 109.500 292.880 - S C2 HC 1 109.500 292.880 - C C2 HC 1 109.500 292.880 - NE C2 HC 1 109.500 292.880 - OA C2 HC 1 109.500 292.880 - C C1 HC 1 109.500 292.880 - N C1 HC 1 109.500 292.880 - OA C1 HC 1 109.500 292.880 - C1 C1 HC 1 109.500 292.880 - C2 C1 HC 1 109.500 292.880 - C3 C1 HC 1 109.500 292.880 - C C1 HC 1 109.500 292.880 - -[ dihedraltypes ] - ; i l func q0 cq - NR5* NR5 2 0.000 167.360 - NR5* NR5* 2 0.000 167.360 - C O 2 0.000 167.360 - C OM 2 0.000 167.360 - C NT 2 0.000 167.360 - C1 OA 2 35.264 334.720 - C1 C1 2 35.264 334.720 - C2 N 2 0.000 167.360 - C2 NT 2 0.000 167.360 - C2 C 2 0.000 167.360 - C2 C1 2 35.264 334.720 - C3 C1 2 35.264 334.720 - CR51 NR5 2 0.000 167.360 - CR51 NR5* 2 0.000 167.360 - CR51 CR51 2 0.000 167.360 - CR61 CR61 2 0.000 167.360 - CB O 2 0.000 167.360 - CB OA 2 0.000 167.360 - CB NT 2 0.000 167.360 - CB NR5 2 0.000 167.360 - CB NR5* 2 0.000 167.360 - CB NP 2 0.000 167.360 - CB C 2 0.000 167.360 - CB C2 2 0.000 167.360 - CB C3 2 0.000 167.360 - CB CR51 2 0.000 167.360 - CB CR61 2 0.000 167.360 - CB CB 2 0.000 167.360 - H N 2 0.000 167.360 - H NT 2 0.000 167.360 - H NL 2 35.264 334.720 - H NR5* 2 0.000 167.360 - FE NP 2 0.000 167.360 - NZ C 2 0.000 167.360 - NE C 2 0.000 167.360 - NE H 2 0.000 167.360 - CS1 NR5* 2 0.000 167.360 - CS1 C2 2 35.264 334.720 - CS1 CB 2 0.000 167.360 - CS1 CS1 2 35.264 334.720 - NR6 CR61 2 0.000 167.360 - NR6 CB 2 0.000 167.360 - NR6 NR6 2 0.000 167.360 - NR6* C2 2 0.000 167.360 - NR6* C3 2 0.000 167.360 - NR6* CR61 2 0.000 167.360 - NR6* CB 2 0.000 167.360 - NR6* H 2 0.000 167.360 - NR6* CS1 2 0.000 167.360 - NR6* NR6 2 0.000 167.360 - NR6* NR6* 2 0.000 167.360 - CS2 CB 2 0.000 167.360 - CS2 CS1 2 35.264 334.720 - CS2 NR6* 2 0.000 167.360 - SI C1 2 35.264 334.720 - C C1 2 0.000 167.360 - NR6 C 2 0.000 167.360 - C C 2 0.000 167.360 - C NR6* 2 0.000 167.360 - NR6 C2 2 0.000 167.360 - CR5 HCR 2 0.000 167.360 - CR6 HCR 2 0.000 167.360 - CR5 CR5 2 0.000 167.360 - CB CR5 2 0.000 167.360 - NR6 CR5 2 0.000 167.360 - NR6* CR5 2 0.000 167.360 - CR5 NR5 2 0.000 167.360 - CR5 NR5* 2 0.000 167.360 - CR5 CR5 2 0.000 167.360 - CB CR5 2 0.000 167.360 - CB CR6 2 0.000 167.360 - CR6 CR6 2 0.000 167.360 - OS C 2 0.000 167.360 - C O 2 0.000 167.360 - C1 OS 2 35.264 334.720 - C1 OA 2 35.264 334.720 -; Added DvdS, Oct 95 - CR5 HC 2 0.000 167.360 - -[ dihedraltypes ] - ; j k func phi0 cp mult - C OA 1 180.000 16.736 2 - C N 1 180.000 33.472 2 - C NT 1 180.000 33.472 2 - C NL 1 0.000 3.766 3 - C1 OA 1 0.000 1.255 3 - C1 N 1 180.000 0.418 6 - C1 NT 1 0.000 3.766 6 - C1 NL 1 0.000 3.766 3 - C1 C 1 0.000 0.418 6 - C1 C1 1 0.000 5.858 3 - C2 OA 1 0.000 1.255 3 - C2 N 1 180.000 0.418 6 - C2 NT 1 0.000 3.766 6 - C2 NL 1 0.000 3.766 3 - C2 C 1 0.000 0.418 6 - C2 C1 1 0.000 5.858 3 - C2 C2 1 0.000 5.858 3 - CB OA 1 180.000 7.113 2 - CB NT 1 180.000 33.472 2 - CB C 1 180.000 5.858 2 - CB C2 1 0.000 0.418 6 - CB CR61 1 180.000 41.840 2 - S C2 1 0.000 2.929 3 - S S 1 0.000 16.736 2 - FE NR5 1 0.000 0.000 4 - NZ C 1 180.000 33.472 2 - NE C 1 180.000 33.472 2 - NE C2 1 180.000 0.418 6 -; two or three dihedral potentials are needed over some bonds, -; put the parameters in your topology manually -; P OA 1 0.000 1.046 3 -; P OA 1 0.000 3.138 2 - OS C2 1 0.000 3.766 3 -; OS P 1 0.000 1.046 3 -; OS P 1 0.000 3.138 2 - CS1 OA 1 0.000 1.255 3 - CS1 NR5* 1 0.000 0.000 2 - CS1 C2 1 0.000 5.858 3 - CS1 OS 1 0.000 3.766 3 -; CS1 CS1 1 0.000 5.858 3 -; CS1 CS1 1 0.000 0.418 2 -; CS1 CS1 1 0.000 2.092 2 - NR6 CB 1 180.000 33.472 2 - NR6* C2 1 0.000 0.418 6 - NR6* CB 1 180.000 33.472 2 - NR6* CS1 1 0.000 0.000 2 - CS2 OA 1 0.000 1.255 3 - CS2 OS 1 0.000 3.766 3 -; CS2 CS1 1 0.000 5.858 3 -; CS2 CS1 1 0.000 0.418 2 -; CS2 CS1 1 0.000 2.092 2 - SI C1 1 0.000 5.858 3 - SI OS 1 0.000 3.766 3 - C CP2 1 0.000 0.418 6 - C1 OS 1 0.000 3.766 3 - C OS 1 0.000 3.766 3 - CP2 CP2 1 0.000 0.418 6 - -; Added DvdS - C1 C3 1 180.000 0.418 6 - C2 C3 1 180.000 0.418 6 - S C3 1 180.000 0.418 6 - -[ dihedraltypes ] -CP2 CP2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 - C2 C2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495 - diff --git a/share/top/gmx2.ff/ffnonbonded.itp b/share/top/gmx2.ff/ffnonbonded.itp deleted file mode 100644 index 071a275c6e..0000000000 --- a/share/top/gmx2.ff/ffnonbonded.itp +++ /dev/null @@ -1,1445 +0,0 @@ -[ atomtypes ] -;name at.num mass charge ptype c6 c12 - O 8 15.99940 0.000 A 0.22617E-02 0.74158E-06 - OM 8 15.99940 0.000 A 0.22617E-02 0.74158E-06 - OA 8 15.99940 0.000 A 0.22617E-02 0.15062E-05 -#ifdef HEAVY_H - OW 8 9.95140 0.000 A 0.26171E-02 0.26331E-05 -#else - OW 8 15.99940 0.000 A 0.26171E-02 0.26331E-05 -#endif - N 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NT 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NL 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NR5 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NR5* 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NP 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - C 6 12.01100 0.000 A 0.23402E-02 0.33740E-05 - C1 6 12.01100 0.000 A 0.12496E-01 0.71747E-04 - C2 6 12.01100 0.000 A 0.90975E-02 0.35333E-04 - C3 6 12.01100 0.000 A 0.88765E-02 0.26150E-04 - CR51 6 13.01900 0.000 A 0.55132E-02 0.15120E-04 - CR61 6 13.01900 0.000 A 0.55132E-02 0.15120E-04 - CB 6 12.01100 0.000 A 0.23402E-02 0.33740E-05 - H 1 1.00800 0.000 A 0.00000E+00 0.00000E+00 - HO 1 1.00800 0.000 A 0.00000E+00 0.00000E+00 -#ifdef HEAVY_H - HW 1 4.03200 0.000 A 0.00000E+00 0.00000E+00 -#else - HW 1 1.00800 0.000 A 0.00000E+00 0.00000E+00 -#endif - HS 1 1.00800 0.000 A 0.00000E+00 0.00000E+00 - S 16 32.06000 0.000 A 0.99844E-02 0.13078E-04 - FE 26 55.84700 0.000 A 0.00000E+00 0.00000E+00 - ZN 30 65.37000 0.000 A 0.00000E+00 0.94402E-08 - NZ 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NE 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - P 15 30.97380 0.000 A 0.14738E-01 0.22191E-04 - OS 8 15.99940 0.000 A 0.22617E-02 0.74158E-06 - CS1 6 13.01900 0.000 A 0.12496E-01 0.71747E-04 - NR6 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - NR6* 7 14.00670 0.000 A 0.24362E-02 0.16924E-05 - CS2 6 14.02700 0.000 A 0.90975E-02 0.35333E-04 - SI 14 28.08000 0.000 A 0.14738E-01 0.22191E-04 - NA 11 22.98980 0.000 A 0.72059E-04 0.21014E-07 - CL 17 35.45300 0.000 A 0.13804E-01 0.10691E-03 - CA 20 40.08000 0.000 A 0.10052E-02 0.49800E-06 - MG 12 24.30500 0.000 A 0.65281E-04 0.34080E-08 - F 9 18.99840 0.000 A 0.78301E-02 0.25209E-04 - CP2 6 14.02700 0.000 A 0.47095E-02 0.12884E-04 - CP3 6 15.03500 0.000 A 0.68357E-02 0.18702E-04 - CR5 6 12.01100 0.000 A 0.55132E-02 0.15120E-04 - CR6 6 12.01100 0.000 A 0.55132E-02 0.15120E-04 - HCR 1 1.00800 0.000 A 0.84726E-04 0.15113E-07 - OWT3 8 15.99940 0.000 A 0.24889E-02 0.24352E-05 - OWT4 8 15.99940 0.000 A 0.25519e-02 0.25104e-05 - SD 16 32.06000 0.000 A 0.10561E-01 0.21499E-04 - OD 8 15.99940 0.000 A 0.22715E-02 0.75147E-06 - CD 6 15.03500 0.000 A 0.90507E-02 0.21758E-04 - HC 1 1.00800 0.000 A 0.0 0.0 - CHE 6 12.01100 0.000 A 0.23402E-02 0.33740E-05 - MNH3 0 0.0 0.000 A 0.0 0.0 - MCH3 0 0.0 0.000 A 0.0 0.0 - MW 0 0.0 0.000 D 0.0 0.0 - -[ nonbond_params ] - ; i j func c6 c12 - O O 1 0.22617E-02 0.74158E-06 - O OA 1 0.22617E-02 0.13807E-05 - O OW 1 0.24329E-02 0.18255E-05 - O N 1 0.23473E-02 0.21861E-05 - O NT 1 0.23473E-02 0.25313E-05 - O NL 1 0.23473E-02 0.34518E-05 - O NR5* 1 0.23473E-02 0.20711E-05 - O ZN 1 0.00000E+00 0.10931E-06 - O NZ 1 0.23473E-02 0.24163E-05 - O NE 1 0.23473E-02 0.22322E-05 - O P 1 0.57734E-02 0.52997E-05 - O NR6* 1 0.23473E-02 0.20711E-05 - O SI 1 0.57734E-02 0.52997E-05 - O NA 1 0.40370E-03 0.16309E-06 - O CA 1 0.15078E-02 0.79391E-06 - O MG 1 0.38425E-03 0.65676E-07 - O OWT3 1 0.23726E-02 0.17556E-05 - OM OM 1 0.22617E-02 0.74158E-06 - OM OA 1 0.22617E-02 0.22594E-05 - OM OW 1 0.24329E-02 0.29873E-05 - OM N 1 0.23473E-02 0.35773E-05 - OM NT 1 0.23473E-02 0.41422E-05 - OM NL 1 0.23473E-02 0.94140E-05 - OM NR5* 1 0.23473E-02 0.33890E-05 - OM ZN 1 0.00000E+00 0.17887E-06 - OM NZ 1 0.23473E-02 0.65898E-05 - OM NE 1 0.23473E-02 0.60877E-05 - OM P 1 0.57734E-02 0.14454E-04 - OM NR6* 1 0.23473E-02 0.33890E-05 - OM SI 1 0.57734E-02 0.86722E-05 - OM NA 1 0.40370E-03 0.44478E-06 - OM CA 1 0.15078E-02 0.21652E-05 - OM MG 1 0.38425E-03 0.17912E-06 - OM OWT3 1 0.23726E-02 0.28728E-05 - OA OA 1 0.22617E-02 0.15062E-05 - OA OW 1 0.24329E-02 0.19915E-05 - OA N 1 0.23473E-02 0.23849E-05 - OA NT 1 0.23473E-02 0.27614E-05 - OA NL 1 0.23473E-02 0.37656E-05 - OA NR5 1 0.23473E-02 0.22594E-05 - OA NR5* 1 0.23473E-02 0.22594E-05 - OA ZN 1 0.00000E+00 0.11924E-06 - OA NZ 1 0.23473E-02 0.26359E-05 - OA NE 1 0.23473E-02 0.24351E-05 - OA P 1 0.57734E-02 0.57815E-05 - OA OS 1 0.22617E-02 0.15062E-05 - OA NR6 1 0.23473E-02 0.22594E-05 - OA NR6* 1 0.23473E-02 0.22594E-05 - OA SI 1 0.57734E-02 0.57815E-05 - OA NA 1 0.40370E-03 0.17791E-06 - OA CL 1 0.55876E-02 0.12690E-04 - OA CA 1 0.15078E-02 0.86609E-06 - OA MG 1 0.38425E-03 0.71647E-07 - OA OWT3 1 0.23726E-02 0.19152E-05 - OA OD 1 0.22666E-02 0.10639E-05 - OW OW 1 0.26171E-02 0.26331E-05 - OW N 1 0.25250E-02 0.31532E-05 - OW NT 1 0.25250E-02 0.36511E-05 - OW NL 1 0.25250E-02 0.49788E-05 - OW NR5 1 0.25250E-02 0.29873E-05 - OW NR5* 1 0.25250E-02 0.29873E-05 - OW ZN 1 0.00000E+00 0.15766E-06 - OW NZ 1 0.25250E-02 0.34851E-05 - OW NE 1 0.25250E-02 0.32196E-05 - OW P 1 0.62105E-02 0.76440E-05 - OW OS 1 0.24329E-02 0.19915E-05 - OW NR6 1 0.25250E-02 0.29873E-05 - OW NR6* 1 0.25250E-02 0.29873E-05 - OW SI 1 0.62105E-02 0.76440E-05 - OW NA 1 0.43426E-03 0.23523E-06 - OW CL 1 0.60106E-02 0.16778E-04 - OW CA 1 0.16219E-02 0.11451E-05 - OW MG 1 0.41334E-03 0.94729E-07 - OW OWT3 1 0.25522E-02 0.25322E-05 - OW OD 1 0.24382E-02 0.14067E-05 - N N 1 0.24362E-02 0.16924E-05 - N NR5 1 0.24362E-02 0.35773E-05 - N OS 1 0.23473E-02 0.23849E-05 - N NR6 1 0.24362E-02 0.35773E-05 - N CL 1 0.57991E-02 0.20093E-04 - N OWT3 1 0.24624E-02 0.30324E-05 - N OD 1 0.23524E-02 0.16845E-05 - NT NT 1 0.24362E-02 0.16924E-05 - NT NR5 1 0.24362E-02 0.41422E-05 - NT OS 1 0.23473E-02 0.27614E-05 - NT NR6 1 0.24362E-02 0.41422E-05 - NT CL 1 0.57991E-02 0.23265E-04 - NT OWT3 1 0.24624E-02 0.35112E-05 - NT OD 1 0.23524E-02 0.19505E-05 - NL NL 1 0.24362E-02 0.16924E-05 - NL NR5 1 0.24362E-02 0.56484E-05 - NL OS 1 0.23473E-02 0.37656E-05 - NL NR6 1 0.24362E-02 0.56484E-05 - NL CL 1 0.57991E-02 0.31725E-04 - NL OWT3 1 0.24624E-02 0.47880E-05 - NL OD 1 0.23524E-02 0.26598E-05 - NR5 NR5 1 0.24362E-02 0.16924E-05 - NR5 NR5* 1 0.24362E-02 0.33890E-05 - NR5 ZN 1 0.00000E+00 0.17887E-06 - NR5 NZ 1 0.24362E-02 0.39539E-05 - NR5 NE 1 0.24362E-02 0.36526E-05 - NR5 P 1 0.59920E-02 0.86722E-05 - NR5 NR6* 1 0.24362E-02 0.33890E-05 - NR5 SI 1 0.59920E-02 0.86722E-05 - NR5 NA 1 0.41898E-03 0.26687E-06 - NR5 CA 1 0.15649E-02 0.12991E-05 - NR5 MG 1 0.39879E-03 0.10747E-06 - NR5 OWT3 1 0.24624E-02 0.28728E-05 - NR5* NR5* 1 0.24362E-02 0.16924E-05 - NR5* OS 1 0.23473E-02 0.22594E-05 - NR5* NR6 1 0.24362E-02 0.33890E-05 - NR5* CL 1 0.57991E-02 0.19035E-04 - NR5* OWT3 1 0.24624E-02 0.28728E-05 - NR5* OD 1 0.23524E-02 0.15959E-05 - NP NP 1 0.24362E-02 0.16924E-05 - C C 1 0.23402E-02 0.33740E-05 - C1 C1 1 0.12496E-01 0.71747E-04 - C2 C2 1 0.90975E-02 0.35333E-04 - C3 C3 1 0.88765E-02 0.26150E-04 - CR51 CR51 1 0.55132E-02 0.15120E-04 - CR61 CR61 1 0.55132E-02 0.15120E-04 - CB CB 1 0.23402E-02 0.33740E-05 - S S 1 0.99844E-02 0.13078E-04 - ZN ZN 1 0.00000E+00 0.94402E-08 - ZN OS 1 0.00000E+00 0.11924E-06 - ZN NR6 1 0.00000E+00 0.17887E-06 - ZN CL 1 0.00000E+00 0.10046E-05 - ZN OWT3 1 0.00000E+00 0.15162E-06 - ZN OD 1 0.00000E+00 0.84226E-07 - NZ NZ 1 0.24362E-02 0.16924E-05 - NZ OS 1 0.23473E-02 0.26359E-05 - NZ NR6 1 0.24362E-02 0.39539E-05 - NZ CL 1 0.57991E-02 0.22208E-04 - NZ OWT3 1 0.24624E-02 0.33516E-05 - NZ OD 1 0.23524E-02 0.18618E-05 - NE NE 1 0.24362E-02 0.16924E-05 - NE OS 1 0.23473E-02 0.24351E-05 - NE NR6 1 0.24362E-02 0.36526E-05 - NE CL 1 0.57991E-02 0.20516E-04 - NE OWT3 1 0.24624E-02 0.30962E-05 - NE OD 1 0.23524E-02 0.17200E-05 - P P 1 0.14738E-01 0.22191E-04 - P OS 1 0.57734E-02 0.57815E-05 - P NR6 1 0.59920E-02 0.86722E-05 - P CL 1 0.14264E-01 0.48709E-04 - P OWT3 1 0.60565E-02 0.73511E-05 - P OD 1 0.57859E-02 0.40836E-05 - OS OS 1 0.22617E-02 0.74158E-06 - OS NR6* 1 0.23473E-02 0.22594E-05 - OS SI 1 0.57734E-02 0.57815E-05 - OS NA 1 0.40370E-03 0.17791E-06 - OS CA 1 0.15078E-02 0.86609E-06 - OS MG 1 0.38425E-03 0.71647E-07 - OS OWT3 1 0.23726E-02 0.19152E-05 - CS1 CS1 1 0.12496E-01 0.71747E-04 - NR6 NR6 1 0.24362E-02 0.16924E-05 - NR6 NR6* 1 0.24362E-02 0.33890E-05 - NR6 SI 1 0.59920E-02 0.86722E-05 - NR6 NA 1 0.41898E-03 0.26687E-06 - NR6 CA 1 0.15649E-02 0.12991E-05 - NR6 MG 1 0.39879E-03 0.10747E-06 - NR6 OWT3 1 0.24624E-02 0.28728E-05 - NR6* NR6* 1 0.24362E-02 0.16924E-05 - NR6* CL 1 0.57991E-02 0.19035E-04 - NR6* OWT3 1 0.24624E-02 0.28728E-05 - NR6* OD 1 0.23524E-02 0.15959E-05 - CS2 CS2 1 0.90975E-02 0.35333E-04 - SI SI 1 0.14738E-01 0.22191E-04 - SI CL 1 0.14264E-01 0.48709E-04 - SI OWT3 1 0.60565E-02 0.73511E-05 - SI OD 1 0.57859E-02 0.40836E-05 - NA NA 1 0.72059E-04 0.21014E-07 - NA CL 1 0.99737E-03 0.14989E-05 - NA OWT3 1 0.42350E-03 0.22622E-06 - NA OD 1 0.40457E-03 0.12567E-06 - CL CL 1 0.13804E-01 0.10691E-03 - CL CA 1 0.37251E-02 0.72968E-05 - CL MG 1 0.94930E-03 0.60362E-06 - CL OWT3 1 0.58616E-02 0.16135E-04 - CA CA 1 0.10052E-02 0.49800E-06 - CA OWT3 1 0.15817E-02 0.11012E-05 - CA OD 1 0.15111E-02 0.61175E-06 - MG MG 1 0.65281E-04 0.34080E-08 - MG OWT3 1 0.40309E-03 0.91099E-07 - MG OD 1 0.38507E-03 0.50607E-07 - F F 1 0.78301E-02 0.25209E-04 - F OWT3 1 0.44146E-02 0.00000E+00 - CP2 CP2 1 0.47095E-02 0.12884E-04 - CP3 CP3 1 0.68357E-02 0.18702E-04 - CR5 CR5 1 0.55132E-02 0.15120E-04 - CR6 CR6 1 0.55132E-02 0.15120E-04 - HCR HCR 1 0.84726E-04 0.15113E-07 - HCR OWT3 1 0.45921E-03 0.19184E-06 - HCR OD 1 0.43869E-03 0.10657E-06 - OWT3 OWT3 1 0.24889E-02 0.24352E-05 - OWT3 OD 1 0.23777E-02 0.13528E-05 - SD SD 1 0.10561E-01 0.21499E-04 - OD OD 1 0.22715E-02 0.75147E-06 - CD CD 1 0.90507E-02 0.21758E-04 - -[ pairtypes ] - ; i j func cs6 cs12 - O O 1 0.22617E-02 0.74158E-06 - O OM 1 0.22617E-02 0.74158E-06 - O OA 1 0.22617E-02 0.74158E-06 - O OW 1 0.24329E-02 0.74158E-06 - O N 1 0.23473E-02 0.11203E-05 - O NT 1 0.23473E-02 0.11203E-05 - O NL 1 0.23473E-02 0.11203E-05 - O NR5 1 0.23473E-02 0.11203E-05 - O NR5* 1 0.23473E-02 0.11203E-05 - O NP 1 0.23473E-02 0.11203E-05 - O C 1 0.23006E-02 0.15818E-05 - O C1 1 0.25662E-02 0.16646E-05 - O C2 1 0.32685E-02 0.22969E-05 - O C3 1 0.39368E-02 0.29910E-05 - O CR51 1 0.35361E-02 0.24854E-05 - O CR61 1 0.35361E-02 0.24854E-05 - O CB 1 0.23006E-02 0.15818E-05 - O H 1 0.00000E+00 0.00000E+00 - O HO 1 0.00000E+00 0.00000E+00 - O HW 1 0.00000E+00 0.00000E+00 - O HS 1 0.00000E+00 0.00000E+00 - O S 1 0.47520E-02 0.31143E-05 - O FE 1 0.00000E+00 0.00000E+00 - O ZN 1 0.00000E+00 0.83670E-07 - O NZ 1 0.23473E-02 0.11203E-05 - O NE 1 0.23473E-02 0.11203E-05 - O P 1 0.57734E-02 0.40567E-05 - O OS 1 0.22617E-02 0.74158E-06 - O CS1 1 0.25662E-02 0.16646E-05 - O NR6 1 0.23473E-02 0.11203E-05 - O NR6* 1 0.23473E-02 0.11203E-05 - O CS2 1 0.32685E-02 0.22969E-05 - O SI 1 0.57734E-02 0.40567E-05 - O NA 1 0.40370E-03 0.12483E-06 - O CL 1 0.55876E-02 0.89042E-05 - O CA 1 0.15078E-02 0.60771E-06 - O MG 1 0.38425E-03 0.50272E-07 - O F 1 0.42082E-02 0.43237E-05 - O CP2 1 0.32637E-02 0.30910E-05 - O CP3 1 0.39320E-02 0.37241E-05 - O CR5 1 0.35361E-02 0.24854E-05 - O CR6 1 0.35361E-02 0.24854E-05 - O HCR 1 0.43775E-03 0.10586E-06 - O OWT3 1 0.23726E-02 0.13438E-05 - O SD 1 0.48872E-02 0.39929E-05 - O OD 1 0.22666E-02 0.74651E-06 - O CD 1 0.45244E-02 0.40168E-05 - OM OM 1 0.22617E-02 0.74158E-06 - OM OA 1 0.22617E-02 0.74158E-06 - OM OW 1 0.24329E-02 0.74158E-06 - OM N 1 0.23473E-02 0.11203E-05 - OM NT 1 0.23473E-02 0.11203E-05 - OM NL 1 0.23473E-02 0.11203E-05 - OM NR5 1 0.23473E-02 0.11203E-05 - OM NR5* 1 0.23473E-02 0.11203E-05 - OM NP 1 0.23473E-02 0.11203E-05 - OM C 1 0.23006E-02 0.15818E-05 - OM C1 1 0.25662E-02 0.16646E-05 - OM C2 1 0.32685E-02 0.22969E-05 - OM C3 1 0.39368E-02 0.29910E-05 - OM CR51 1 0.35361E-02 0.24854E-05 - OM CR61 1 0.35361E-02 0.24854E-05 - OM CB 1 0.23006E-02 0.15818E-05 - OM H 1 0.00000E+00 0.00000E+00 - OM HO 1 0.00000E+00 0.00000E+00 - OM HW 1 0.00000E+00 0.00000E+00 - OM HS 1 0.00000E+00 0.00000E+00 - OM S 1 0.47520E-02 0.31143E-05 - OM FE 1 0.00000E+00 0.00000E+00 - OM ZN 1 0.00000E+00 0.83670E-07 - OM NZ 1 0.23473E-02 0.11203E-05 - OM NE 1 0.23473E-02 0.11203E-05 - OM P 1 0.57734E-02 0.40567E-05 - OM OS 1 0.22617E-02 0.74158E-06 - OM CS1 1 0.25662E-02 0.16646E-05 - OM NR6 1 0.23473E-02 0.11203E-05 - OM NR6* 1 0.23473E-02 0.11203E-05 - OM CS2 1 0.32685E-02 0.22969E-05 - OM SI 1 0.57734E-02 0.40567E-05 - OM NA 1 0.40370E-03 0.12483E-06 - OM CL 1 0.55876E-02 0.89042E-05 - OM CA 1 0.15078E-02 0.60771E-06 - OM MG 1 0.38425E-03 0.50272E-07 - OM F 1 0.42082E-02 0.43237E-05 - OM CP2 1 0.32637E-02 0.30910E-05 - OM CP3 1 0.39320E-02 0.37241E-05 - OM CR5 1 0.35361E-02 0.24854E-05 - OM CR6 1 0.35361E-02 0.24854E-05 - OM HCR 1 0.43775E-03 0.10586E-06 - OM OWT3 1 0.23726E-02 0.13438E-05 - OM SD 1 0.48872E-02 0.39929E-05 - OM OD 1 0.22666E-02 0.74651E-06 - OM CD 1 0.45244E-02 0.40168E-05 - OA OA 1 0.22617E-02 0.74158E-06 - OA OW 1 0.24329E-02 0.74158E-06 - OA N 1 0.23473E-02 0.11203E-05 - OA NT 1 0.23473E-02 0.11203E-05 - OA NL 1 0.23473E-02 0.11203E-05 - OA NR5 1 0.23473E-02 0.11203E-05 - OA NR5* 1 0.23473E-02 0.11203E-05 - OA NP 1 0.23473E-02 0.11203E-05 - OA C 1 0.23006E-02 0.15818E-05 - OA C1 1 0.25662E-02 0.16646E-05 - OA C2 1 0.32685E-02 0.22969E-05 - OA C3 1 0.39368E-02 0.29910E-05 - OA CR51 1 0.35361E-02 0.24854E-05 - OA CR61 1 0.35361E-02 0.24854E-05 - OA CB 1 0.23006E-02 0.15818E-05 - OA H 1 0.00000E+00 0.00000E+00 - OA HO 1 0.00000E+00 0.00000E+00 - OA HW 1 0.00000E+00 0.00000E+00 - OA HS 1 0.00000E+00 0.00000E+00 - OA S 1 0.47520E-02 0.31143E-05 - OA FE 1 0.00000E+00 0.00000E+00 - OA ZN 1 0.00000E+00 0.83670E-07 - OA NZ 1 0.23473E-02 0.11203E-05 - OA NE 1 0.23473E-02 0.11203E-05 - OA P 1 0.57734E-02 0.40567E-05 - OA OS 1 0.22617E-02 0.74158E-06 - OA CS1 1 0.25662E-02 0.16646E-05 - OA NR6 1 0.23473E-02 0.11203E-05 - OA NR6* 1 0.23473E-02 0.11203E-05 - OA CS2 1 0.32685E-02 0.22969E-05 - OA SI 1 0.57734E-02 0.40567E-05 - OA NA 1 0.40370E-03 0.12483E-06 - OA CL 1 0.55876E-02 0.89042E-05 - OA CA 1 0.15078E-02 0.60771E-06 - OA MG 1 0.38425E-03 0.50272E-07 - OA F 1 0.42082E-02 0.43237E-05 - OA CP2 1 0.32637E-02 0.30910E-05 - OA CP3 1 0.39320E-02 0.37241E-05 - OA CR5 1 0.35361E-02 0.24854E-05 - OA CR6 1 0.35361E-02 0.24854E-05 - OA HCR 1 0.43775E-03 0.10586E-06 - OA OWT3 1 0.23726E-02 0.13438E-05 - OA SD 1 0.48872E-02 0.39929E-05 - OA OD 1 0.22666E-02 0.74651E-06 - OA CD 1 0.45244E-02 0.40168E-05 - OW OW 1 0.26171E-02 0.74158E-06 - OW N 1 0.25250E-02 0.11203E-05 - OW NT 1 0.25250E-02 0.11203E-05 - OW NL 1 0.25250E-02 0.11203E-05 - OW NR5 1 0.25250E-02 0.11203E-05 - OW NR5* 1 0.25250E-02 0.11203E-05 - OW NP 1 0.25250E-02 0.11203E-05 - OW C 1 0.24748E-02 0.15818E-05 - OW C1 1 0.27605E-02 0.16646E-05 - OW C2 1 0.35160E-02 0.22969E-05 - OW C3 1 0.42349E-02 0.29910E-05 - OW CR51 1 0.38037E-02 0.24854E-05 - OW CR61 1 0.38037E-02 0.24854E-05 - OW CB 1 0.24748E-02 0.15818E-05 - OW H 1 0.00000E+00 0.00000E+00 - OW HO 1 0.00000E+00 0.00000E+00 - OW HW 1 0.00000E+00 0.00000E+00 - OW HS 1 0.00000E+00 0.00000E+00 - OW S 1 0.51118E-02 0.31143E-05 - OW FE 1 0.00000E+00 0.00000E+00 - OW ZN 1 0.00000E+00 0.83670E-07 - OW NZ 1 0.25250E-02 0.11203E-05 - OW NE 1 0.25250E-02 0.11203E-05 - OW P 1 0.62105E-02 0.40567E-05 - OW OS 1 0.24329E-02 0.74158E-06 - OW CS1 1 0.27605E-02 0.16646E-05 - OW NR6 1 0.25250E-02 0.11203E-05 - OW NR6* 1 0.25250E-02 0.11203E-05 - OW CS2 1 0.35160E-02 0.22969E-05 - OW SI 1 0.62105E-02 0.40567E-05 - OW NA 1 0.43426E-03 0.12483E-06 - OW CL 1 0.60106E-02 0.89042E-05 - OW CA 1 0.16219E-02 0.60771E-06 - OW MG 1 0.41334E-03 0.50272E-07 - OW F 1 0.45268E-02 0.43237E-05 - OW CP2 1 0.35107E-02 0.30910E-05 - OW CP3 1 0.42296E-02 0.37241E-05 - OW CR5 1 0.38037E-02 0.24854E-05 - OW CR6 1 0.38037E-02 0.24854E-05 - OW HCR 1 0.47089E-03 0.10586E-06 - OW OWT3 1 0.25522E-02 0.13438E-05 - OW SD 1 0.52572E-02 0.39929E-05 - OW OD 1 0.24382E-02 0.74651E-06 - OW CD 1 0.48669E-02 0.40168E-05 - N N 1 0.24362E-02 0.16924E-05 - N NT 1 0.24362E-02 0.16924E-05 - N NL 1 0.24362E-02 0.16924E-05 - N NR5 1 0.24362E-02 0.16924E-05 - N NR5* 1 0.24362E-02 0.16924E-05 - N NP 1 0.24362E-02 0.16924E-05 - N C 1 0.23877E-02 0.23896E-05 - N C1 1 0.26633E-02 0.25147E-05 - N C2 1 0.33923E-02 0.34700E-05 - N C3 1 0.40858E-02 0.45184E-05 - N CR51 1 0.36699E-02 0.37547E-05 - N CR61 1 0.36699E-02 0.37547E-05 - N CB 1 0.23877E-02 0.23896E-05 - N H 1 0.00000E+00 0.00000E+00 - N HO 1 0.00000E+00 0.00000E+00 - N HW 1 0.00000E+00 0.00000E+00 - N HS 1 0.00000E+00 0.00000E+00 - N S 1 0.49319E-02 0.47047E-05 - N FE 1 0.00000E+00 0.00000E+00 - N ZN 1 0.00000E+00 0.12640E-06 - N NZ 1 0.24362E-02 0.16924E-05 - N NE 1 0.24362E-02 0.16924E-05 - N P 1 0.59920E-02 0.61283E-05 - N OS 1 0.23473E-02 0.11203E-05 - N CS1 1 0.26633E-02 0.25147E-05 - N NR6 1 0.24362E-02 0.16924E-05 - N NR6* 1 0.24362E-02 0.16924E-05 - N CS2 1 0.33923E-02 0.34700E-05 - N SI 1 0.59920E-02 0.61283E-05 - N NA 1 0.41898E-03 0.18859E-06 - N CL 1 0.57991E-02 0.13451E-04 - N CA 1 0.15649E-02 0.91805E-06 - N MG 1 0.39879E-03 0.75946E-07 - N F 1 0.43675E-02 0.65317E-05 - N CP2 1 0.33872E-02 0.46696E-05 - N CP3 1 0.40808E-02 0.56259E-05 - N CR5 1 0.36699E-02 0.37547E-05 - N CR6 1 0.36699E-02 0.37547E-05 - N HCR 1 0.45432E-03 0.15993E-06 - N OWT3 1 0.24624E-02 0.20301E-05 - N SD 1 0.50722E-02 0.60320E-05 - N OD 1 0.23524E-02 0.11277E-05 - N CD 1 0.46956E-02 0.60682E-05 - NT NT 1 0.24362E-02 0.16924E-05 - NT NL 1 0.24362E-02 0.16924E-05 - NT NR5 1 0.24362E-02 0.16924E-05 - NT NR5* 1 0.24362E-02 0.16924E-05 - NT NP 1 0.24362E-02 0.16924E-05 - NT C 1 0.23877E-02 0.23896E-05 - NT C1 1 0.26633E-02 0.25147E-05 - NT C2 1 0.33923E-02 0.34700E-05 - NT C3 1 0.40858E-02 0.45184E-05 - NT CR51 1 0.36699E-02 0.37547E-05 - NT CR61 1 0.36699E-02 0.37547E-05 - NT CB 1 0.23877E-02 0.23896E-05 - NT H 1 0.00000E+00 0.00000E+00 - NT HO 1 0.00000E+00 0.00000E+00 - NT HW 1 0.00000E+00 0.00000E+00 - NT HS 1 0.00000E+00 0.00000E+00 - NT S 1 0.49319E-02 0.47047E-05 - NT FE 1 0.00000E+00 0.00000E+00 - NT ZN 1 0.00000E+00 0.12640E-06 - NT NZ 1 0.24362E-02 0.16924E-05 - NT NE 1 0.24362E-02 0.16924E-05 - NT P 1 0.59920E-02 0.61283E-05 - NT OS 1 0.23473E-02 0.11203E-05 - NT CS1 1 0.26633E-02 0.25147E-05 - NT NR6 1 0.24362E-02 0.16924E-05 - NT NR6* 1 0.24362E-02 0.16924E-05 - NT CS2 1 0.33923E-02 0.34700E-05 - NT SI 1 0.59920E-02 0.61283E-05 - NT NA 1 0.41898E-03 0.18859E-06 - NT CL 1 0.57991E-02 0.13451E-04 - NT CA 1 0.15649E-02 0.91805E-06 - NT MG 1 0.39879E-03 0.75946E-07 - NT F 1 0.43675E-02 0.65317E-05 - NT CP2 1 0.33872E-02 0.46696E-05 - NT CP3 1 0.40808E-02 0.56259E-05 - NT CR5 1 0.36699E-02 0.37547E-05 - NT CR6 1 0.36699E-02 0.37547E-05 - NT HCR 1 0.45432E-03 0.15993E-06 - NT OWT3 1 0.24624E-02 0.20301E-05 - NT SD 1 0.50722E-02 0.60320E-05 - NT OD 1 0.23524E-02 0.11277E-05 - NT CD 1 0.46956E-02 0.60682E-05 - NL NL 1 0.24362E-02 0.16924E-05 - NL NR5 1 0.24362E-02 0.16924E-05 - NL NR5* 1 0.24362E-02 0.16924E-05 - NL NP 1 0.24362E-02 0.16924E-05 - NL C 1 0.23877E-02 0.23896E-05 - NL C1 1 0.26633E-02 0.25147E-05 - NL C2 1 0.33923E-02 0.34700E-05 - NL C3 1 0.40858E-02 0.45184E-05 - NL CR51 1 0.36699E-02 0.37547E-05 - NL CR61 1 0.36699E-02 0.37547E-05 - NL CB 1 0.23877E-02 0.23896E-05 - NL H 1 0.00000E+00 0.00000E+00 - NL HO 1 0.00000E+00 0.00000E+00 - NL HW 1 0.00000E+00 0.00000E+00 - NL HS 1 0.00000E+00 0.00000E+00 - NL S 1 0.49319E-02 0.47047E-05 - NL FE 1 0.00000E+00 0.00000E+00 - NL ZN 1 0.00000E+00 0.12640E-06 - NL NZ 1 0.24362E-02 0.16924E-05 - NL NE 1 0.24362E-02 0.16924E-05 - NL P 1 0.59920E-02 0.61283E-05 - NL OS 1 0.23473E-02 0.11203E-05 - NL CS1 1 0.26633E-02 0.25147E-05 - NL NR6 1 0.24362E-02 0.16924E-05 - NL NR6* 1 0.24362E-02 0.16924E-05 - NL CS2 1 0.33923E-02 0.34700E-05 - NL SI 1 0.59920E-02 0.61283E-05 - NL NA 1 0.41898E-03 0.18859E-06 - NL CL 1 0.57991E-02 0.13451E-04 - NL CA 1 0.15649E-02 0.91805E-06 - NL MG 1 0.39879E-03 0.75946E-07 - NL F 1 0.43675E-02 0.65317E-05 - NL CP2 1 0.33872E-02 0.46696E-05 - NL CP3 1 0.40808E-02 0.56259E-05 - NL CR5 1 0.36699E-02 0.37547E-05 - NL CR6 1 0.36699E-02 0.37547E-05 - NL HCR 1 0.45432E-03 0.15993E-06 - NL OWT3 1 0.24624E-02 0.20301E-05 - NL SD 1 0.50722E-02 0.60320E-05 - NL OD 1 0.23524E-02 0.11277E-05 - NL CD 1 0.46956E-02 0.60682E-05 - NR5 NR5 1 0.24362E-02 0.16924E-05 - NR5 NR5* 1 0.24362E-02 0.16924E-05 - NR5 NP 1 0.24362E-02 0.16924E-05 - NR5 C 1 0.23877E-02 0.23896E-05 - NR5 C1 1 0.26633E-02 0.25147E-05 - NR5 C2 1 0.33923E-02 0.34700E-05 - NR5 C3 1 0.40858E-02 0.45184E-05 - NR5 CR51 1 0.36699E-02 0.37547E-05 - NR5 CR61 1 0.36699E-02 0.37547E-05 - NR5 CB 1 0.23877E-02 0.23896E-05 - NR5 H 1 0.00000E+00 0.00000E+00 - NR5 HO 1 0.00000E+00 0.00000E+00 - NR5 HW 1 0.00000E+00 0.00000E+00 - NR5 HS 1 0.00000E+00 0.00000E+00 - NR5 S 1 0.49319E-02 0.47047E-05 - NR5 FE 1 0.00000E+00 0.00000E+00 - NR5 ZN 1 0.00000E+00 0.12640E-06 - NR5 NZ 1 0.24362E-02 0.16924E-05 - NR5 NE 1 0.24362E-02 0.16924E-05 - NR5 P 1 0.59920E-02 0.61283E-05 - NR5 OS 1 0.23473E-02 0.11203E-05 - NR5 CS1 1 0.26633E-02 0.25147E-05 - NR5 NR6 1 0.24362E-02 0.16924E-05 - NR5 NR6* 1 0.24362E-02 0.16924E-05 - NR5 CS2 1 0.33923E-02 0.34700E-05 - NR5 SI 1 0.59920E-02 0.61283E-05 - NR5 NA 1 0.41898E-03 0.18859E-06 - NR5 CL 1 0.57991E-02 0.13451E-04 - NR5 CA 1 0.15649E-02 0.91805E-06 - NR5 MG 1 0.39879E-03 0.75946E-07 - NR5 F 1 0.43675E-02 0.65317E-05 - NR5 CP2 1 0.33872E-02 0.46696E-05 - NR5 CP3 1 0.40808E-02 0.56259E-05 - NR5 CR5 1 0.36699E-02 0.37547E-05 - NR5 CR6 1 0.36699E-02 0.37547E-05 - NR5 HCR 1 0.45432E-03 0.15993E-06 - NR5 OWT3 1 0.24624E-02 0.20301E-05 - NR5 SD 1 0.50722E-02 0.60320E-05 - NR5 OD 1 0.23524E-02 0.11277E-05 - NR5 CD 1 0.46956E-02 0.60682E-05 - NR5* NR5* 1 0.24362E-02 0.16924E-05 - NR5* NP 1 0.24362E-02 0.16924E-05 - NR5* C 1 0.23877E-02 0.23896E-05 - NR5* C1 1 0.26633E-02 0.25147E-05 - NR5* C2 1 0.33923E-02 0.34700E-05 - NR5* C3 1 0.40858E-02 0.45184E-05 - NR5* CR51 1 0.36699E-02 0.37547E-05 - NR5* CR61 1 0.36699E-02 0.37547E-05 - NR5* CB 1 0.23877E-02 0.23896E-05 - NR5* H 1 0.00000E+00 0.00000E+00 - NR5* HO 1 0.00000E+00 0.00000E+00 - NR5* HW 1 0.00000E+00 0.00000E+00 - NR5* HS 1 0.00000E+00 0.00000E+00 - NR5* S 1 0.49319E-02 0.47047E-05 - NR5* FE 1 0.00000E+00 0.00000E+00 - NR5* ZN 1 0.00000E+00 0.12640E-06 - NR5* NZ 1 0.24362E-02 0.16924E-05 - NR5* NE 1 0.24362E-02 0.16924E-05 - NR5* P 1 0.59920E-02 0.61283E-05 - NR5* OS 1 0.23473E-02 0.11203E-05 - NR5* CS1 1 0.26633E-02 0.25147E-05 - NR5* NR6 1 0.24362E-02 0.16924E-05 - NR5* NR6* 1 0.24362E-02 0.16924E-05 - NR5* CS2 1 0.33923E-02 0.34700E-05 - NR5* SI 1 0.59920E-02 0.61283E-05 - NR5* NA 1 0.41898E-03 0.18859E-06 - NR5* CL 1 0.57991E-02 0.13451E-04 - NR5* CA 1 0.15649E-02 0.91805E-06 - NR5* MG 1 0.39879E-03 0.75946E-07 - NR5* F 1 0.43675E-02 0.65317E-05 - NR5* CP2 1 0.33872E-02 0.46696E-05 - NR5* CP3 1 0.40808E-02 0.56259E-05 - NR5* CR5 1 0.36699E-02 0.37547E-05 - NR5* CR6 1 0.36699E-02 0.37547E-05 - NR5* HCR 1 0.45432E-03 0.15993E-06 - NR5* OWT3 1 0.24624E-02 0.20301E-05 - NR5* SD 1 0.50722E-02 0.60320E-05 - NR5* OD 1 0.23524E-02 0.11277E-05 - NR5* CD 1 0.46956E-02 0.60682E-05 - NP NP 1 0.24362E-02 0.16924E-05 - NP C 1 0.23877E-02 0.23896E-05 - NP C1 1 0.26633E-02 0.25147E-05 - NP C2 1 0.33923E-02 0.34700E-05 - NP C3 1 0.40858E-02 0.45184E-05 - NP CR51 1 0.36699E-02 0.37547E-05 - NP CR61 1 0.36699E-02 0.37547E-05 - NP CB 1 0.23877E-02 0.23896E-05 - NP H 1 0.00000E+00 0.00000E+00 - NP HO 1 0.00000E+00 0.00000E+00 - NP HW 1 0.00000E+00 0.00000E+00 - NP HS 1 0.00000E+00 0.00000E+00 - NP S 1 0.49319E-02 0.47047E-05 - NP FE 1 0.00000E+00 0.00000E+00 - NP ZN 1 0.00000E+00 0.12640E-06 - NP NZ 1 0.24362E-02 0.16924E-05 - NP NE 1 0.24362E-02 0.16924E-05 - NP P 1 0.59920E-02 0.61283E-05 - NP OS 1 0.23473E-02 0.11203E-05 - NP CS1 1 0.26633E-02 0.25147E-05 - NP NR6 1 0.24362E-02 0.16924E-05 - NP NR6* 1 0.24362E-02 0.16924E-05 - NP CS2 1 0.33923E-02 0.34700E-05 - NP SI 1 0.59920E-02 0.61283E-05 - NP NA 1 0.41898E-03 0.18859E-06 - NP CL 1 0.57991E-02 0.13451E-04 - NP CA 1 0.15649E-02 0.91805E-06 - NP MG 1 0.39879E-03 0.75946E-07 - NP F 1 0.43675E-02 0.65317E-05 - NP CP2 1 0.33872E-02 0.46696E-05 - NP CP3 1 0.40808E-02 0.56259E-05 - NP CR5 1 0.36699E-02 0.37547E-05 - NP CR6 1 0.36699E-02 0.37547E-05 - NP HCR 1 0.45432E-03 0.15993E-06 - NP OWT3 1 0.24624E-02 0.20301E-05 - NP SD 1 0.50722E-02 0.60320E-05 - NP OD 1 0.23524E-02 0.11277E-05 - NP CD 1 0.46956E-02 0.60682E-05 - C C 1 0.23402E-02 0.33740E-05 - C C1 1 0.26103E-02 0.35506E-05 - C C2 1 0.33248E-02 0.48994E-05 - C C3 1 0.40046E-02 0.63798E-05 - C CR51 1 0.35969E-02 0.53015E-05 - C CR61 1 0.35969E-02 0.53015E-05 - C CB 1 0.23402E-02 0.33740E-05 - C H 1 0.00000E+00 0.00000E+00 - C HO 1 0.00000E+00 0.00000E+00 - C HW 1 0.00000E+00 0.00000E+00 - C HS 1 0.00000E+00 0.00000E+00 - C S 1 0.48338E-02 0.66428E-05 - C FE 1 0.00000E+00 0.00000E+00 - C ZN 1 0.00000E+00 0.17847E-06 - C NZ 1 0.23877E-02 0.23896E-05 - C NE 1 0.23877E-02 0.23896E-05 - C P 1 0.58728E-02 0.86529E-05 - C OS 1 0.23006E-02 0.15818E-05 - C CS1 1 0.26103E-02 0.35506E-05 - C NR6 1 0.23877E-02 0.23896E-05 - C NR6* 1 0.23877E-02 0.23896E-05 - C CS2 1 0.33248E-02 0.48994E-05 - C SI 1 0.58728E-02 0.86529E-05 - C NA 1 0.41065E-03 0.26628E-06 - C CL 1 0.56838E-02 0.18993E-04 - C CA 1 0.15337E-02 0.12962E-05 - C MG 1 0.39086E-03 0.10723E-06 - C F 1 0.42806E-02 0.92225E-05 - C CP2 1 0.33198E-02 0.65932E-05 - C CP3 1 0.39996E-02 0.79435E-05 - C CR5 1 0.35969E-02 0.53015E-05 - C CR6 1 0.35969E-02 0.53015E-05 - C HCR 1 0.44528E-03 0.22581E-06 - C OWT3 1 0.24134E-02 0.28664E-05 - C SD 1 0.49713E-02 0.85169E-05 - C OD 1 0.23056E-02 0.15923E-05 - C CD 1 0.46022E-02 0.85680E-05 - C1 C1 1 0.29117E-02 0.37364E-05 - C1 C2 1 0.37086E-02 0.51559E-05 - C1 C3 1 0.44668E-02 0.67137E-05 - C1 CR51 1 0.40121E-02 0.55789E-05 - C1 CR61 1 0.40121E-02 0.55789E-05 - C1 CB 1 0.26103E-02 0.35506E-05 - C1 H 1 0.00000E+00 0.00000E+00 - C1 HO 1 0.00000E+00 0.00000E+00 - C1 HW 1 0.00000E+00 0.00000E+00 - C1 HS 1 0.00000E+00 0.00000E+00 - C1 S 1 0.53918E-02 0.69905E-05 - C1 FE 1 0.00000E+00 0.00000E+00 - C1 ZN 1 0.00000E+00 0.18781E-06 - C1 NZ 1 0.26633E-02 0.25147E-05 - C1 NE 1 0.26633E-02 0.25147E-05 - C1 P 1 0.65507E-02 0.91058E-05 - C1 OS 1 0.25662E-02 0.16646E-05 - C1 CS1 1 0.29117E-02 0.37364E-05 - C1 NR6 1 0.26633E-02 0.25147E-05 - C1 NR6* 1 0.26633E-02 0.25147E-05 - C1 CS2 1 0.37086E-02 0.51559E-05 - C1 SI 1 0.65507E-02 0.91058E-05 - C1 NA 1 0.45805E-03 0.28021E-06 - C1 CL 1 0.63399E-02 0.19987E-04 - C1 CA 1 0.17108E-02 0.13641E-05 - C1 MG 1 0.43598E-03 0.11284E-06 - C1 F 1 0.47748E-02 0.97052E-05 - C1 CP2 1 0.37030E-02 0.69383E-05 - C1 CP3 1 0.44613E-02 0.83593E-05 - C1 CR5 1 0.40121E-02 0.55789E-05 - C1 CR6 1 0.40121E-02 0.55789E-05 - C1 HCR 1 0.49668E-03 0.23763E-06 - C1 OWT3 1 0.26920E-02 0.30164E-05 - C1 SD 1 0.55452E-02 0.89627E-05 - C1 OD 1 0.25717E-02 0.16757E-05 - C1 CD 1 0.51335E-02 0.90164E-05 - C2 C2 1 0.47236E-02 0.71145E-05 - C2 C3 1 0.56894E-02 0.92642E-05 - C2 CR51 1 0.51102E-02 0.76983E-05 - C2 CR61 1 0.51102E-02 0.76983E-05 - C2 CB 1 0.33248E-02 0.48994E-05 - C2 H 1 0.00000E+00 0.00000E+00 - C2 HO 1 0.00000E+00 0.00000E+00 - C2 HW 1 0.00000E+00 0.00000E+00 - C2 HS 1 0.00000E+00 0.00000E+00 - C2 S 1 0.68675E-02 0.96461E-05 - C2 FE 1 0.00000E+00 0.00000E+00 - C2 ZN 1 0.00000E+00 0.25916E-06 - C2 NZ 1 0.33923E-02 0.34700E-05 - C2 NE 1 0.33923E-02 0.34700E-05 - C2 P 1 0.83436E-02 0.12565E-04 - C2 OS 1 0.32685E-02 0.22969E-05 - C2 CS1 1 0.37086E-02 0.51559E-05 - C2 NR6 1 0.33923E-02 0.34700E-05 - C2 NR6* 1 0.33923E-02 0.34700E-05 - C2 CS2 1 0.47236E-02 0.71145E-05 - C2 SI 1 0.83436E-02 0.12565E-04 - C2 NA 1 0.58342E-03 0.38666E-06 - C2 CL 1 0.80751E-02 0.27580E-04 - C2 CA 1 0.21790E-02 0.18823E-05 - C2 MG 1 0.55530E-03 0.15571E-06 - C2 F 1 0.60816E-02 0.13392E-04 - C2 CP2 1 0.47165E-02 0.95741E-05 - C2 CP3 1 0.56823E-02 0.11535E-04 - C2 CR5 1 0.51102E-02 0.76983E-05 - C2 CR6 1 0.51102E-02 0.76983E-05 - C2 HCR 1 0.63262E-03 0.32790E-06 - C2 OWT3 1 0.34288E-02 0.41623E-05 - C2 SD 1 0.70629E-02 0.12368E-04 - C2 OD 1 0.32756E-02 0.23122E-05 - C2 CD 1 0.65385E-02 0.12442E-04 - C3 C3 1 0.68526E-02 0.12063E-04 - C3 CR51 1 0.61550E-02 0.10024E-04 - C3 CR61 1 0.61550E-02 0.10024E-04 - C3 CB 1 0.40046E-02 0.63798E-05 - C3 H 1 0.00000E+00 0.00000E+00 - C3 HO 1 0.00000E+00 0.00000E+00 - C3 HW 1 0.00000E+00 0.00000E+00 - C3 HS 1 0.00000E+00 0.00000E+00 - C3 S 1 0.82716E-02 0.12561E-04 - C3 FE 1 0.00000E+00 0.00000E+00 - C3 ZN 1 0.00000E+00 0.33746E-06 - C3 NZ 1 0.40858E-02 0.45184E-05 - C3 NE 1 0.40858E-02 0.45184E-05 - C3 P 1 0.10050E-01 0.16362E-04 - C3 OS 1 0.39368E-02 0.29910E-05 - C3 CS1 1 0.44668E-02 0.67137E-05 - C3 NR6 1 0.40858E-02 0.45184E-05 - C3 NR6* 1 0.40858E-02 0.45184E-05 - C3 CS2 1 0.56894E-02 0.92642E-05 - C3 SI 1 0.10050E-01 0.16362E-04 - C3 NA 1 0.70270E-03 0.50349E-06 - C3 CL 1 0.97261E-02 0.35913E-04 - C3 CA 1 0.26246E-02 0.24510E-05 - C3 MG 1 0.66884E-03 0.20276E-06 - C3 F 1 0.73251E-02 0.17439E-04 - C3 CP2 1 0.56809E-02 0.12467E-04 - C3 CP3 1 0.68442E-02 0.15020E-04 - C3 CR5 1 0.61550E-02 0.10024E-04 - C3 CR6 1 0.61550E-02 0.10024E-04 - C3 HCR 1 0.76197E-03 0.42698E-06 - C3 OWT3 1 0.41299E-02 0.54200E-05 - C3 SD 1 0.85070E-02 0.16104E-04 - C3 OD 1 0.39453E-02 0.30109E-05 - C3 CD 1 0.78754E-02 0.16201E-04 - CR51 CR51 1 0.55284E-02 0.83300E-05 - CR51 CR61 1 0.55284E-02 0.83300E-05 - CR51 CB 1 0.35969E-02 0.53015E-05 - CR51 H 1 0.00000E+00 0.00000E+00 - CR51 HO 1 0.00000E+00 0.00000E+00 - CR51 HW 1 0.00000E+00 0.00000E+00 - CR51 HS 1 0.00000E+00 0.00000E+00 - CR51 S 1 0.74295E-02 0.10438E-04 - CR51 FE 1 0.00000E+00 0.00000E+00 - CR51 ZN 1 0.00000E+00 0.28042E-06 - CR51 NZ 1 0.36699E-02 0.37547E-05 - CR51 NE 1 0.36699E-02 0.37547E-05 - CR51 P 1 0.90264E-02 0.13596E-04 - CR51 OS 1 0.35361E-02 0.24854E-05 - CR51 CS1 1 0.40121E-02 0.55789E-05 - CR51 NR6 1 0.36699E-02 0.37547E-05 - CR51 NR6* 1 0.36699E-02 0.37547E-05 - CR51 CS2 1 0.51102E-02 0.76983E-05 - CR51 SI 1 0.90264E-02 0.13596E-04 - CR51 NA 1 0.63117E-03 0.41839E-06 - CR51 CL 1 0.87360E-02 0.29843E-04 - CR51 CA 1 0.23574E-02 0.20368E-05 - CR51 MG 1 0.60075E-03 0.16849E-06 - CR51 F 1 0.65793E-02 0.14491E-04 - CR51 CP2 1 0.51026E-02 0.10360E-04 - CR51 CP3 1 0.61474E-02 0.12481E-04 - CR51 CR5 1 0.55284E-02 0.83300E-05 - CR51 CR6 1 0.55284E-02 0.83300E-05 - CR51 HCR 1 0.68440E-03 0.35481E-06 - CR51 OWT3 1 0.37094E-02 0.45039E-05 - CR51 SD 1 0.76409E-02 0.13382E-04 - CR51 OD 1 0.35437E-02 0.25020E-05 - CR51 CD 1 0.70736E-02 0.13463E-04 - CR61 CR61 1 0.55284E-02 0.83300E-05 - CR61 CB 1 0.35969E-02 0.53015E-05 - CR61 H 1 0.00000E+00 0.00000E+00 - CR61 HO 1 0.00000E+00 0.00000E+00 - CR61 HW 1 0.00000E+00 0.00000E+00 - CR61 HS 1 0.00000E+00 0.00000E+00 - CR61 S 1 0.74295E-02 0.10438E-04 - CR61 FE 1 0.00000E+00 0.00000E+00 - CR61 ZN 1 0.00000E+00 0.28042E-06 - CR61 NZ 1 0.36699E-02 0.37547E-05 - CR61 NE 1 0.36699E-02 0.37547E-05 - CR61 P 1 0.90264E-02 0.13596E-04 - CR61 OS 1 0.35361E-02 0.24854E-05 - CR61 CS1 1 0.40121E-02 0.55789E-05 - CR61 NR6 1 0.36699E-02 0.37547E-05 - CR61 NR6* 1 0.36699E-02 0.37547E-05 - CR61 CS2 1 0.51102E-02 0.76983E-05 - CR61 SI 1 0.90264E-02 0.13596E-04 - CR61 NA 1 0.63117E-03 0.41839E-06 - CR61 CL 1 0.87360E-02 0.29843E-04 - CR61 CA 1 0.23574E-02 0.20368E-05 - CR61 MG 1 0.60075E-03 0.16849E-06 - CR61 F 1 0.65793E-02 0.14491E-04 - CR61 CP2 1 0.51026E-02 0.10360E-04 - CR61 CP3 1 0.61474E-02 0.12481E-04 - CR61 CR5 1 0.55284E-02 0.83300E-05 - CR61 CR6 1 0.55284E-02 0.83300E-05 - CR61 HCR 1 0.68440E-03 0.35481E-06 - CR61 OWT3 1 0.37094E-02 0.45039E-05 - CR61 SD 1 0.76409E-02 0.13382E-04 - CR61 OD 1 0.35437E-02 0.25020E-05 - CR61 CD 1 0.70736E-02 0.13463E-04 - CB CB 1 0.23402E-02 0.33740E-05 - CB H 1 0.00000E+00 0.00000E+00 - CB HO 1 0.00000E+00 0.00000E+00 - CB HW 1 0.00000E+00 0.00000E+00 - CB HS 1 0.00000E+00 0.00000E+00 - CB S 1 0.48338E-02 0.66428E-05 - CB FE 1 0.00000E+00 0.00000E+00 - CB ZN 1 0.00000E+00 0.17847E-06 - CB NZ 1 0.23877E-02 0.23896E-05 - CB NE 1 0.23877E-02 0.23896E-05 - CB P 1 0.58728E-02 0.86529E-05 - CB OS 1 0.23006E-02 0.15818E-05 - CB CS1 1 0.26103E-02 0.35506E-05 - CB NR6 1 0.23877E-02 0.23896E-05 - CB NR6* 1 0.23877E-02 0.23896E-05 - CB CS2 1 0.33248E-02 0.48994E-05 - CB SI 1 0.58728E-02 0.86529E-05 - CB NA 1 0.41065E-03 0.26628E-06 - CB CL 1 0.56838E-02 0.18993E-04 - CB CA 1 0.15337E-02 0.12962E-05 - CB MG 1 0.39086E-03 0.10723E-06 - CB F 1 0.42806E-02 0.92225E-05 - CB CP2 1 0.33198E-02 0.65932E-05 - CB CP3 1 0.39996E-02 0.79435E-05 - CB CR5 1 0.35969E-02 0.53015E-05 - CB CR6 1 0.35969E-02 0.53015E-05 - CB HCR 1 0.44528E-03 0.22581E-06 - CB OWT3 1 0.24134E-02 0.28664E-05 - CB SD 1 0.49713E-02 0.85169E-05 - CB OD 1 0.23056E-02 0.15923E-05 - CB CD 1 0.46022E-02 0.85680E-05 - H H 1 0.00000E+00 0.00000E+00 - H HO 1 0.00000E+00 0.00000E+00 - H HW 1 0.00000E+00 0.00000E+00 - H HS 1 0.00000E+00 0.00000E+00 - H S 1 0.00000E+00 0.00000E+00 - H FE 1 0.00000E+00 0.00000E+00 - H ZN 1 0.00000E+00 0.00000E+00 - H NZ 1 0.00000E+00 0.00000E+00 - H NE 1 0.00000E+00 0.00000E+00 - H P 1 0.00000E+00 0.00000E+00 - H OS 1 0.00000E+00 0.00000E+00 - H CS1 1 0.00000E+00 0.00000E+00 - H NR6 1 0.00000E+00 0.00000E+00 - H NR6* 1 0.00000E+00 0.00000E+00 - H CS2 1 0.00000E+00 0.00000E+00 - H SI 1 0.00000E+00 0.00000E+00 - H NA 1 0.00000E+00 0.00000E+00 - H CL 1 0.00000E+00 0.00000E+00 - H CA 1 0.00000E+00 0.00000E+00 - H MG 1 0.00000E+00 0.00000E+00 - H F 1 0.00000E+00 0.00000E+00 - H CP2 1 0.00000E+00 0.00000E+00 - H CP3 1 0.00000E+00 0.00000E+00 - H CR5 1 0.00000E+00 0.00000E+00 - H CR6 1 0.00000E+00 0.00000E+00 - H HCR 1 0.00000E+00 0.00000E+00 - H OWT3 1 0.00000E+00 0.00000E+00 - H SD 1 0.00000E+00 0.00000E+00 - H OD 1 0.00000E+00 0.00000E+00 - H CD 1 0.00000E+00 0.00000E+00 - HO HO 1 0.00000E+00 0.00000E+00 - HO HW 1 0.00000E+00 0.00000E+00 - HO HS 1 0.00000E+00 0.00000E+00 - HO S 1 0.00000E+00 0.00000E+00 - HO FE 1 0.00000E+00 0.00000E+00 - HO ZN 1 0.00000E+00 0.00000E+00 - HO NZ 1 0.00000E+00 0.00000E+00 - HO NE 1 0.00000E+00 0.00000E+00 - HO P 1 0.00000E+00 0.00000E+00 - HO OS 1 0.00000E+00 0.00000E+00 - HO CS1 1 0.00000E+00 0.00000E+00 - HO NR6 1 0.00000E+00 0.00000E+00 - HO NR6* 1 0.00000E+00 0.00000E+00 - HO CS2 1 0.00000E+00 0.00000E+00 - HO SI 1 0.00000E+00 0.00000E+00 - HO NA 1 0.00000E+00 0.00000E+00 - HO CL 1 0.00000E+00 0.00000E+00 - HO CA 1 0.00000E+00 0.00000E+00 - HO MG 1 0.00000E+00 0.00000E+00 - HO F 1 0.00000E+00 0.00000E+00 - HO CP2 1 0.00000E+00 0.00000E+00 - HO CP3 1 0.00000E+00 0.00000E+00 - HO CR5 1 0.00000E+00 0.00000E+00 - HO CR6 1 0.00000E+00 0.00000E+00 - HO HCR 1 0.00000E+00 0.00000E+00 - HO OWT3 1 0.00000E+00 0.00000E+00 - HO SD 1 0.00000E+00 0.00000E+00 - HO OD 1 0.00000E+00 0.00000E+00 - HO CD 1 0.00000E+00 0.00000E+00 - HW HW 1 0.00000E+00 0.00000E+00 - HW HS 1 0.00000E+00 0.00000E+00 - HW S 1 0.00000E+00 0.00000E+00 - HW FE 1 0.00000E+00 0.00000E+00 - HW ZN 1 0.00000E+00 0.00000E+00 - HW NZ 1 0.00000E+00 0.00000E+00 - HW NE 1 0.00000E+00 0.00000E+00 - HW P 1 0.00000E+00 0.00000E+00 - HW OS 1 0.00000E+00 0.00000E+00 - HW CS1 1 0.00000E+00 0.00000E+00 - HW NR6 1 0.00000E+00 0.00000E+00 - HW NR6* 1 0.00000E+00 0.00000E+00 - HW CS2 1 0.00000E+00 0.00000E+00 - HW SI 1 0.00000E+00 0.00000E+00 - HW NA 1 0.00000E+00 0.00000E+00 - HW CL 1 0.00000E+00 0.00000E+00 - HW CA 1 0.00000E+00 0.00000E+00 - HW MG 1 0.00000E+00 0.00000E+00 - HW F 1 0.00000E+00 0.00000E+00 - HW CP2 1 0.00000E+00 0.00000E+00 - HW CP3 1 0.00000E+00 0.00000E+00 - HW CR5 1 0.00000E+00 0.00000E+00 - HW CR6 1 0.00000E+00 0.00000E+00 - HW HCR 1 0.00000E+00 0.00000E+00 - HW OWT3 1 0.00000E+00 0.00000E+00 - HW SD 1 0.00000E+00 0.00000E+00 - HW OD 1 0.00000E+00 0.00000E+00 - HW CD 1 0.00000E+00 0.00000E+00 - HS HS 1 0.00000E+00 0.00000E+00 - HS S 1 0.00000E+00 0.00000E+00 - HS FE 1 0.00000E+00 0.00000E+00 - HS ZN 1 0.00000E+00 0.00000E+00 - HS NZ 1 0.00000E+00 0.00000E+00 - HS NE 1 0.00000E+00 0.00000E+00 - HS P 1 0.00000E+00 0.00000E+00 - HS OS 1 0.00000E+00 0.00000E+00 - HS CS1 1 0.00000E+00 0.00000E+00 - HS NR6 1 0.00000E+00 0.00000E+00 - HS NR6* 1 0.00000E+00 0.00000E+00 - HS CS2 1 0.00000E+00 0.00000E+00 - HS SI 1 0.00000E+00 0.00000E+00 - HS NA 1 0.00000E+00 0.00000E+00 - HS CL 1 0.00000E+00 0.00000E+00 - HS CA 1 0.00000E+00 0.00000E+00 - HS MG 1 0.00000E+00 0.00000E+00 - HS F 1 0.00000E+00 0.00000E+00 - HS CP2 1 0.00000E+00 0.00000E+00 - HS CP3 1 0.00000E+00 0.00000E+00 - HS CR5 1 0.00000E+00 0.00000E+00 - HS CR6 1 0.00000E+00 0.00000E+00 - HS HCR 1 0.00000E+00 0.00000E+00 - HS OWT3 1 0.00000E+00 0.00000E+00 - HS SD 1 0.00000E+00 0.00000E+00 - HS OD 1 0.00000E+00 0.00000E+00 - HS CD 1 0.00000E+00 0.00000E+00 - S S 1 0.99844E-02 0.13078E-04 - S FE 1 0.00000E+00 0.00000E+00 - S ZN 1 0.00000E+00 0.35137E-06 - S NZ 1 0.49319E-02 0.47047E-05 - S NE 1 0.49319E-02 0.47047E-05 - S P 1 0.12130E-01 0.17036E-04 - S OS 1 0.47520E-02 0.31143E-05 - S CS1 1 0.53918E-02 0.69905E-05 - S NR6 1 0.49319E-02 0.47047E-05 - S NR6* 1 0.49319E-02 0.47047E-05 - S CS2 1 0.68675E-02 0.96461E-05 - S SI 1 0.12130E-01 0.17036E-04 - S NA 1 0.84821E-03 0.52425E-06 - S CL 1 0.11740E-01 0.37393E-04 - S CA 1 0.31680E-02 0.25521E-05 - S MG 1 0.80733E-03 0.21112E-06 - S F 1 0.88418E-02 0.18157E-04 - S CP2 1 0.68572E-02 0.12981E-04 - S CP3 1 0.82614E-02 0.15639E-04 - S CR5 1 0.74295E-02 0.10438E-04 - S CR6 1 0.74295E-02 0.10438E-04 - S HCR 1 0.91975E-03 0.44458E-06 - S OWT3 1 0.49850E-02 0.56434E-05 - S SD 1 0.10268E-01 0.16768E-04 - S OD 1 0.47622E-02 0.31350E-05 - S CD 1 0.95061E-02 0.16869E-04 - FE FE 1 0.00000E+00 0.00000E+00 - FE ZN 1 0.00000E+00 0.00000E+00 - FE NZ 1 0.00000E+00 0.00000E+00 - FE NE 1 0.00000E+00 0.00000E+00 - FE P 1 0.00000E+00 0.00000E+00 - FE OS 1 0.00000E+00 0.00000E+00 - FE CS1 1 0.00000E+00 0.00000E+00 - FE NR6 1 0.00000E+00 0.00000E+00 - FE NR6* 1 0.00000E+00 0.00000E+00 - FE CS2 1 0.00000E+00 0.00000E+00 - FE SI 1 0.00000E+00 0.00000E+00 - FE NA 1 0.00000E+00 0.00000E+00 - FE CL 1 0.00000E+00 0.00000E+00 - FE CA 1 0.00000E+00 0.00000E+00 - FE MG 1 0.00000E+00 0.00000E+00 - FE F 1 0.00000E+00 0.00000E+00 - FE CP2 1 0.00000E+00 0.00000E+00 - FE CP3 1 0.00000E+00 0.00000E+00 - FE CR5 1 0.00000E+00 0.00000E+00 - FE CR6 1 0.00000E+00 0.00000E+00 - FE HCR 1 0.00000E+00 0.00000E+00 - FE OWT3 1 0.00000E+00 0.00000E+00 - FE SD 1 0.00000E+00 0.00000E+00 - FE OD 1 0.00000E+00 0.00000E+00 - FE CD 1 0.00000E+00 0.00000E+00 - ZN ZN 1 0.00000E+00 0.94402E-08 - ZN NZ 1 0.00000E+00 0.12640E-06 - ZN NE 1 0.00000E+00 0.12640E-06 - ZN P 1 0.00000E+00 0.45770E-06 - ZN OS 1 0.00000E+00 0.83670E-07 - ZN CS1 1 0.00000E+00 0.18781E-06 - ZN NR6 1 0.00000E+00 0.12640E-06 - ZN NR6* 1 0.00000E+00 0.12640E-06 - ZN CS2 1 0.00000E+00 0.25916E-06 - ZN SI 1 0.00000E+00 0.45770E-06 - ZN NA 1 0.00000E+00 0.14085E-07 - ZN CL 1 0.00000E+00 0.10046E-05 - ZN CA 1 0.00000E+00 0.68565E-07 - ZN MG 1 0.00000E+00 0.56720E-08 - ZN F 1 0.00000E+00 0.48783E-06 - ZN CP2 1 0.00000E+00 0.34875E-06 - ZN CP3 1 0.00000E+00 0.42018E-06 - ZN CR5 1 0.00000E+00 0.28042E-06 - ZN CR6 1 0.00000E+00 0.28042E-06 - ZN HCR 1 0.00000E+00 0.11944E-07 - ZN OWT3 1 0.00000E+00 0.15162E-06 - ZN SD 1 0.00000E+00 0.45050E-06 - ZN OD 1 0.00000E+00 0.84226E-07 - ZN CD 1 0.00000E+00 0.45321E-06 - NZ NZ 1 0.24362E-02 0.16924E-05 - NZ NE 1 0.24362E-02 0.16924E-05 - NZ P 1 0.59920E-02 0.61283E-05 - NZ OS 1 0.23473E-02 0.11203E-05 - NZ CS1 1 0.26633E-02 0.25147E-05 - NZ NR6 1 0.24362E-02 0.16924E-05 - NZ NR6* 1 0.24362E-02 0.16924E-05 - NZ CS2 1 0.33923E-02 0.34700E-05 - NZ SI 1 0.59920E-02 0.61283E-05 - NZ NA 1 0.41898E-03 0.18859E-06 - NZ CL 1 0.57991E-02 0.13451E-04 - NZ CA 1 0.15649E-02 0.91805E-06 - NZ MG 1 0.39879E-03 0.75946E-07 - NZ F 1 0.43675E-02 0.65317E-05 - NZ CP2 1 0.33872E-02 0.46696E-05 - NZ CP3 1 0.40808E-02 0.56259E-05 - NZ CR5 1 0.36699E-02 0.37547E-05 - NZ CR6 1 0.36699E-02 0.37547E-05 - NZ HCR 1 0.45432E-03 0.15993E-06 - NZ OWT3 1 0.24624E-02 0.20301E-05 - NZ SD 1 0.50722E-02 0.60320E-05 - NZ OD 1 0.23524E-02 0.11277E-05 - NZ CD 1 0.46956E-02 0.60682E-05 - NE NE 1 0.24362E-02 0.16924E-05 - NE P 1 0.59920E-02 0.61283E-05 - NE OS 1 0.23473E-02 0.11203E-05 - NE CS1 1 0.26633E-02 0.25147E-05 - NE NR6 1 0.24362E-02 0.16924E-05 - NE NR6* 1 0.24362E-02 0.16924E-05 - NE CS2 1 0.33923E-02 0.34700E-05 - NE SI 1 0.59920E-02 0.61283E-05 - NE NA 1 0.41898E-03 0.18859E-06 - NE CL 1 0.57991E-02 0.13451E-04 - NE CA 1 0.15649E-02 0.91805E-06 - NE MG 1 0.39879E-03 0.75946E-07 - NE F 1 0.43675E-02 0.65317E-05 - NE CP2 1 0.33872E-02 0.46696E-05 - NE CP3 1 0.40808E-02 0.56259E-05 - NE CR5 1 0.36699E-02 0.37547E-05 - NE CR6 1 0.36699E-02 0.37547E-05 - NE HCR 1 0.45432E-03 0.15993E-06 - NE OWT3 1 0.24624E-02 0.20301E-05 - NE SD 1 0.50722E-02 0.60320E-05 - NE OD 1 0.23524E-02 0.11277E-05 - NE CD 1 0.46956E-02 0.60682E-05 - P P 1 0.14738E-01 0.22191E-04 - P OS 1 0.57734E-02 0.40567E-05 - P CS1 1 0.65507E-02 0.91058E-05 - P NR6 1 0.59920E-02 0.61283E-05 - P NR6* 1 0.59920E-02 0.61283E-05 - P CS2 1 0.83436E-02 0.12565E-04 - P SI 1 0.14738E-01 0.22191E-04 - P NA 1 0.10305E-02 0.68289E-06 - P CL 1 0.14264E-01 0.48709E-04 - P CA 1 0.38490E-02 0.33243E-05 - P MG 1 0.98087E-03 0.27500E-06 - P F 1 0.10742E-01 0.23652E-04 - P CP2 1 0.83311E-02 0.16909E-04 - P CP3 1 0.10037E-01 0.20372E-04 - P CR5 1 0.90264E-02 0.13596E-04 - P CR6 1 0.90264E-02 0.13596E-04 - P HCR 1 0.11174E-02 0.57911E-06 - P OWT3 1 0.60565E-02 0.73511E-05 - P SD 1 0.12476E-01 0.21842E-04 - P OD 1 0.57859E-02 0.40836E-05 - P CD 1 0.11549E-01 0.21973E-04 - OS OS 1 0.22617E-02 0.74158E-06 - OS CS1 1 0.25662E-02 0.16646E-05 - OS NR6 1 0.23473E-02 0.11203E-05 - OS NR6* 1 0.23473E-02 0.11203E-05 - OS CS2 1 0.32685E-02 0.22969E-05 - OS SI 1 0.57734E-02 0.40567E-05 - OS NA 1 0.40370E-03 0.12483E-06 - OS CL 1 0.55876E-02 0.89042E-05 - OS CA 1 0.15078E-02 0.60771E-06 - OS MG 1 0.38425E-03 0.50272E-07 - OS F 1 0.42082E-02 0.43237E-05 - OS CP2 1 0.32637E-02 0.30910E-05 - OS CP3 1 0.39320E-02 0.37241E-05 - OS CR5 1 0.35361E-02 0.24854E-05 - OS CR6 1 0.35361E-02 0.24854E-05 - OS HCR 1 0.43775E-03 0.10586E-06 - OS OWT3 1 0.23726E-02 0.13438E-05 - OS SD 1 0.48872E-02 0.39929E-05 - OS OD 1 0.22666E-02 0.74651E-06 - OS CD 1 0.45244E-02 0.40168E-05 - CS1 CS1 1 0.29117E-02 0.37364E-05 - CS1 NR6 1 0.26633E-02 0.25147E-05 - CS1 NR6* 1 0.26633E-02 0.25147E-05 - CS1 CS2 1 0.37086E-02 0.51559E-05 - CS1 SI 1 0.65507E-02 0.91058E-05 - CS1 NA 1 0.45805E-03 0.28021E-06 - CS1 CL 1 0.63399E-02 0.19987E-04 - CS1 CA 1 0.17108E-02 0.13641E-05 - CS1 MG 1 0.43598E-03 0.11284E-06 - CS1 F 1 0.47748E-02 0.97052E-05 - CS1 CP2 1 0.37030E-02 0.69383E-05 - CS1 CP3 1 0.44613E-02 0.83593E-05 - CS1 CR5 1 0.40121E-02 0.55789E-05 - CS1 CR6 1 0.40121E-02 0.55789E-05 - CS1 HCR 1 0.49668E-03 0.23763E-06 - CS1 OWT3 1 0.26920E-02 0.30164E-05 - CS1 SD 1 0.55452E-02 0.89627E-05 - CS1 OD 1 0.25717E-02 0.16757E-05 - CS1 CD 1 0.51335E-02 0.90164E-05 - NR6 NR6 1 0.24362E-02 0.16924E-05 - NR6 NR6* 1 0.24362E-02 0.16924E-05 - NR6 CS2 1 0.33923E-02 0.34700E-05 - NR6 SI 1 0.59920E-02 0.61283E-05 - NR6 NA 1 0.41898E-03 0.18859E-06 - NR6 CL 1 0.57991E-02 0.13451E-04 - NR6 CA 1 0.15649E-02 0.91805E-06 - NR6 MG 1 0.39879E-03 0.75946E-07 - NR6 F 1 0.43675E-02 0.65317E-05 - NR6 CP2 1 0.33872E-02 0.46696E-05 - NR6 CP3 1 0.40808E-02 0.56259E-05 - NR6 CR5 1 0.36699E-02 0.37547E-05 - NR6 CR6 1 0.36699E-02 0.37547E-05 - NR6 HCR 1 0.45432E-03 0.15993E-06 - NR6 OWT3 1 0.24624E-02 0.20301E-05 - NR6 SD 1 0.50722E-02 0.60320E-05 - NR6 OD 1 0.23524E-02 0.11277E-05 - NR6 CD 1 0.46956E-02 0.60682E-05 - NR6* NR6* 1 0.24362E-02 0.16924E-05 - NR6* CS2 1 0.33923E-02 0.34700E-05 - NR6* SI 1 0.59920E-02 0.61283E-05 - NR6* NA 1 0.41898E-03 0.18859E-06 - NR6* CL 1 0.57991E-02 0.13451E-04 - NR6* CA 1 0.15649E-02 0.91805E-06 - NR6* MG 1 0.39879E-03 0.75946E-07 - NR6* F 1 0.43675E-02 0.65317E-05 - NR6* CP2 1 0.33872E-02 0.46696E-05 - NR6* CP3 1 0.40808E-02 0.56259E-05 - NR6* CR5 1 0.36699E-02 0.37547E-05 - NR6* CR6 1 0.36699E-02 0.37547E-05 - NR6* HCR 1 0.45432E-03 0.15993E-06 - NR6* OWT3 1 0.24624E-02 0.20301E-05 - NR6* SD 1 0.50722E-02 0.60320E-05 - NR6* OD 1 0.23524E-02 0.11277E-05 - NR6* CD 1 0.46956E-02 0.60682E-05 - CS2 CS2 1 0.47236E-02 0.71145E-05 - CS2 SI 1 0.83436E-02 0.12565E-04 - CS2 NA 1 0.58342E-03 0.38666E-06 - CS2 CL 1 0.80751E-02 0.27580E-04 - CS2 CA 1 0.21790E-02 0.18823E-05 - CS2 MG 1 0.55530E-03 0.15571E-06 - CS2 F 1 0.60816E-02 0.13392E-04 - CS2 CP2 1 0.47165E-02 0.95741E-05 - CS2 CP3 1 0.56823E-02 0.11535E-04 - CS2 CR5 1 0.51102E-02 0.76983E-05 - CS2 CR6 1 0.51102E-02 0.76983E-05 - CS2 HCR 1 0.63262E-03 0.32790E-06 - CS2 OWT3 1 0.34288E-02 0.41623E-05 - CS2 SD 1 0.70629E-02 0.12368E-04 - CS2 OD 1 0.32756E-02 0.23122E-05 - CS2 CD 1 0.65385E-02 0.12442E-04 - SI SI 1 0.14738E-01 0.22191E-04 - SI NA 1 0.10305E-02 0.68289E-06 - SI CL 1 0.14264E-01 0.48709E-04 - SI CA 1 0.38490E-02 0.33243E-05 - SI MG 1 0.98087E-03 0.27500E-06 - SI F 1 0.10742E-01 0.23652E-04 - SI CP2 1 0.83311E-02 0.16909E-04 - SI CP3 1 0.10037E-01 0.20372E-04 - SI CR5 1 0.90264E-02 0.13596E-04 - SI CR6 1 0.90264E-02 0.13596E-04 - SI HCR 1 0.11174E-02 0.57911E-06 - SI OWT3 1 0.60565E-02 0.73511E-05 - SI SD 1 0.12476E-01 0.21842E-04 - SI OD 1 0.57859E-02 0.40836E-05 - SI CD 1 0.11549E-01 0.21973E-04 - NA NA 1 0.72059E-04 0.21014E-07 - NA CL 1 0.99737E-03 0.14989E-05 - NA CA 1 0.26914E-03 0.10230E-06 - NA MG 1 0.68586E-04 0.84627E-08 - NA F 1 0.75115E-03 0.72784E-06 - NA CP2 1 0.58255E-03 0.52033E-06 - NA CP3 1 0.70184E-03 0.62690E-06 - NA CR5 1 0.63117E-03 0.41839E-06 - NA CR6 1 0.63117E-03 0.41839E-06 - NA HCR 1 0.78136E-04 0.17821E-07 - NA OWT3 1 0.42350E-03 0.22622E-06 - NA SD 1 0.87235E-03 0.67215E-06 - NA OD 1 0.40457E-03 0.12567E-06 - NA CD 1 0.80758E-03 0.67618E-06 - CL CL 1 0.13804E-01 0.10691E-03 - CL CA 1 0.37251E-02 0.72968E-05 - CL MG 1 0.94930E-03 0.60362E-06 - CL F 1 0.10397E-01 0.51915E-04 - CL CP2 1 0.80630E-02 0.37114E-04 - CL CP3 1 0.97141E-02 0.44716E-04 - CL CR5 1 0.87360E-02 0.29843E-04 - CL CR6 1 0.87360E-02 0.29843E-04 - CL HCR 1 0.10815E-02 0.12711E-05 - CL OWT3 1 0.58616E-02 0.16135E-04 - CL SD 1 0.12074E-01 0.47943E-04 - CL OD 1 0.55997E-02 0.89634E-05 - CL CD 1 0.11178E-01 0.48231E-04 - CA CA 1 0.10052E-02 0.49800E-06 - CA MG 1 0.25617E-03 0.41197E-07 - CA F 1 0.28055E-02 0.35432E-05 - CA CP2 1 0.21758E-02 0.25330E-05 - CA CP3 1 0.26213E-02 0.30518E-05 - CA CR5 1 0.23574E-02 0.20368E-05 - CA CR6 1 0.23574E-02 0.20368E-05 - CA HCR 1 0.29183E-03 0.86753E-07 - CA OWT3 1 0.15817E-02 0.11012E-05 - CA SD 1 0.32582E-02 0.32721E-05 - CA OD 1 0.15111E-02 0.61175E-06 - CA CD 1 0.30163E-02 0.32917E-05 - MG MG 1 0.65281E-04 0.34080E-08 - MG F 1 0.71495E-03 0.29311E-06 - MG CP2 1 0.55447E-03 0.20954E-06 - MG CP3 1 0.66801E-03 0.25246E-06 - MG CR5 1 0.60075E-03 0.16849E-06 - MG CR6 1 0.60075E-03 0.16849E-06 - MG HCR 1 0.74371E-04 0.71766E-08 - MG OWT3 1 0.40309E-03 0.91099E-07 - MG SD 1 0.83031E-03 0.27068E-06 - MG OD 1 0.38507E-03 0.50607E-07 - MG CD 1 0.76866E-03 0.27231E-06 - F F 1 0.78301E-02 0.25209E-04 - F CP2 1 0.60725E-02 0.18022E-04 - F CP3 1 0.73160E-02 0.21713E-04 - F CR5 1 0.65793E-02 0.14491E-04 - F CR6 1 0.65793E-02 0.14491E-04 - F HCR 1 0.81450E-03 0.61723E-06 - F OWT3 1 0.44146E-02 0.78350E-05 - F SD 1 0.90934E-02 0.23280E-04 - F OD 1 0.42173E-02 0.43524E-05 - F CD 1 0.84183E-02 0.23420E-04 - CP2 CP2 1 0.47095E-02 0.12884E-04 - CP2 CP3 1 0.56739E-02 0.15523E-04 - CP2 CR5 1 0.51026E-02 0.10360E-04 - CP2 CR6 1 0.51026E-02 0.10360E-04 - CP2 HCR 1 0.63168E-03 0.44126E-06 - CP2 OWT3 1 0.34237E-02 0.56013E-05 - CP2 SD 1 0.70523E-02 0.16643E-04 - CP2 OD 1 0.32707E-02 0.31116E-05 - CP2 CD 1 0.65288E-02 0.16743E-04 - CP3 CP3 1 0.68357E-02 0.18702E-04 - CP3 CR5 1 0.61474E-02 0.12481E-04 - CP3 CR6 1 0.61474E-02 0.12481E-04 - CP3 HCR 1 0.76103E-03 0.53163E-06 - CP3 OWT3 1 0.41248E-02 0.67485E-05 - CP3 SD 1 0.84965E-02 0.20052E-04 - CP3 OD 1 0.39404E-02 0.37489E-05 - CP3 CD 1 0.78656E-02 0.20172E-04 - CR5 CR5 1 0.55284E-02 0.83300E-05 - CR5 CR6 1 0.55284E-02 0.83300E-05 - CR5 HCR 1 0.68440E-03 0.35481E-06 - CR5 OWT3 1 0.37094E-02 0.45039E-05 - CR5 SD 1 0.76409E-02 0.13382E-04 - CR5 OD 1 0.35437E-02 0.25020E-05 - CR5 CD 1 0.70736E-02 0.13463E-04 - CR6 CR6 1 0.55284E-02 0.83300E-05 - CR6 HCR 1 0.68440E-03 0.35481E-06 - CR6 OWT3 1 0.37094E-02 0.45039E-05 - CR6 SD 1 0.76409E-02 0.13382E-04 - CR6 OD 1 0.35437E-02 0.25020E-05 - CR6 CD 1 0.70736E-02 0.13463E-04 - HCR HCR 1 0.84726E-04 0.15113E-07 - HCR OWT3 1 0.45921E-03 0.19184E-06 - HCR SD 1 0.94592E-03 0.57001E-06 - HCR OD 1 0.43869E-03 0.10657E-06 - HCR CD 1 0.87569E-03 0.57343E-06 - OWT3 OWT3 1 0.24889E-02 0.24352E-05 - OWT3 SD 1 0.51269E-02 0.72356E-05 - OWT3 OD 1 0.23777E-02 0.13528E-05 - OWT3 CD 1 0.47462E-02 0.72790E-05 - SD SD 1 0.10561E-01 0.21499E-04 - SD OD 1 0.48978E-02 0.40194E-05 - SD CD 1 0.97766E-02 0.21628E-04 - OD OD 1 0.22715E-02 0.75147E-06 - OD CD 1 0.45341E-02 0.40436E-05 - CD CD 1 0.90507E-02 0.21758E-04 - -; Added manually - HC O 1 0.0 0.0 - HC OM 1 0.0 0.0 - HC OA 1 0.0 0.0 - HC OW 1 0.0 0.0 - HC N 1 0.0 0.0 - HC NT 1 0.0 0.0 - HC NL 1 0.0 0.0 - HC NR5 1 0.0 0.0 - HC NR5* 1 0.0 0.0 - HC NP 1 0.0 0.0 - HC C 1 0.0 0.0 - HC C1 1 0.0 0.0 - HC C2 1 0.0 0.0 - HC C3 1 0.0 0.0 - HC CR51 1 0.0 0.0 - HC CR61 1 0.0 0.0 - HC CB 1 0.0 0.0 - HC H 1 0.0 0.0 - HC HO 1 0.0 0.0 - HC HW 1 0.0 0.0 - HC HS 1 0.0 0.0 - HC S 1 0.0 0.0 - HC FE 1 0.0 0.0 - HC ZN 1 0.0 0.0 - HC NZ 1 0.0 0.0 - HC NE 1 0.0 0.0 - HC P 1 0.0 0.0 - HC OS 1 0.0 0.0 - HC CS1 1 0.0 0.0 - HC NR6 1 0.0 0.0 - HC NR6* 1 0.0 0.0 - HC CS2 1 0.0 0.0 - HC SI 1 0.0 0.0 - HC NA 1 0.0 0.0 - HC CL 1 0.0 0.0 - HC CA 1 0.0 0.0 - HC MG 1 0.0 0.0 - HC F 1 0.0 0.0 - HC CP2 1 0.0 0.0 - HC CP3 1 0.0 0.0 - HC CR5 1 0.0 0.0 - HC CR6 1 0.0 0.0 - HC HCR 1 0.0 0.0 - HC OWT3 1 0.0 0.0 - HC SD 1 0.0 0.0 - HC OD 1 0.0 0.0 - HC CD 1 0.0 0.0 diff --git a/share/top/gmx2.ff/forcefield.doc b/share/top/gmx2.ff/forcefield.doc deleted file mode 100644 index 5fe17d85e2..0000000000 --- a/share/top/gmx2.ff/forcefield.doc +++ /dev/null @@ -1 +0,0 @@ -[DEPRECATED] Gromacs force field with hydrogens for NMR diff --git a/share/top/gmx2.ff/forcefield.itp b/share/top/gmx2.ff/forcefield.itp deleted file mode 100644 index 1ba6beb3da..0000000000 --- a/share/top/gmx2.ff/forcefield.itp +++ /dev/null @@ -1,10 +0,0 @@ -#define _FF_GROMACS -#define _FF_GROMACS2 - -[ defaults ] -; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ -1 1 no 1.0 1.0 - -#include "ffnonbonded.itp" -#include "ffbonded.itp" - diff --git a/share/top/gmx2.ff/ions.itp b/share/top/gmx2.ff/ions.itp deleted file mode 100644 index 530d309d2e..0000000000 --- a/share/top/gmx2.ff/ions.itp +++ /dev/null @@ -1,47 +0,0 @@ -[ moleculetype ] -; molname nrexcl -K 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 K 1 K K 1 1 - -[ moleculetype ] -; molname nrexcl -NA 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 NA 1 NA NA 1 1 - -[ moleculetype ] -; molname nrexcl -CA 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 CA 1 CA CA 1 2 - -[ moleculetype ] -; molname nrexcl -MG 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 MG 1 MG MG 1 2 - -[ moleculetype ] -; molname nrexcl -CL 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 CL 1 CL CL 1 -1 - -[ moleculetype ] -; molname nrexcl -ZN 1 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 ZN 1 ZN ZN 1 2 diff --git a/share/top/gmx2.ff/spc.itp b/share/top/gmx2.ff/spc.itp deleted file mode 100644 index 4490262ef8..0000000000 --- a/share/top/gmx2.ff/spc.itp +++ /dev/null @@ -1,29 +0,0 @@ -[ moleculetype ] -; molname nrexcl -SOL 2 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass - 1 OW 1 SOL OW 1 -0.82 - 2 HW 1 SOL HW1 1 0.41 - 3 HW 1 SOL HW2 1 0.41 - -#ifndef FLEXIBLE -[ settles ] -; OW funct doh dhh -1 1 0.1 0.16330 - -[ exclusions ] -1 2 3 -2 1 3 -3 1 2 -#else -[ bonds ] -; i j funct length force.c. -1 2 1 0.1 345000 0.1 345000 -1 3 1 0.1 345000 0.1 345000 - -[ angles ] -; i j k funct angle force.c. -2 1 3 1 109.47 383 109.47 383 -#endif diff --git a/share/top/gmx2.ff/spce.itp b/share/top/gmx2.ff/spce.itp deleted file mode 100644 index d361da9c92..0000000000 --- a/share/top/gmx2.ff/spce.itp +++ /dev/null @@ -1,29 +0,0 @@ -[ moleculetype ] -; molname nrexcl -SOL 2 - -[ atoms ] -; nr type resnr residue atom cgnr charge mass - 1 OW 1 SOL OW 1 -0.8476 - 2 HW 1 SOL HW1 1 0.4238 - 3 HW 1 SOL HW2 1 0.4238 - -#ifndef FLEXIBLE -[ settles ] -; OW funct doh dhh -1 1 0.1 0.16330 - -[ exclusions ] -1 2 3 -2 1 3 -3 1 2 -#else -[ bonds ] -; i j funct length force.c. -1 2 1 0.1 345000 0.1 345000 -1 3 1 0.1 345000 0.1 345000 - -[ angles ] -; i j k funct angle force.c. -2 1 3 1 109.47 383 109.47 383 -#endif diff --git a/share/top/gmx2.ff/tip3p.itp b/share/top/gmx2.ff/tip3p.itp deleted file mode 100644 index 2871f120b1..0000000000 --- a/share/top/gmx2.ff/tip3p.itp +++ /dev/null @@ -1,30 +0,0 @@ -[ moleculetype ] -; molname nrexcl -SOL 2 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 OWT3 1 SOL OW 1 -0.834 -2 HW 1 SOL HW1 1 0.417 -3 HW 1 SOL HW2 1 0.417 - -#ifndef FLEXIBLE -[ settles ] -; i j funct length -1 1 0.09572 0.15139 - -[ exclusions ] -1 2 3 -2 1 3 -3 1 2 -#else -[ bonds ] -; i j funct length force.c. -1 2 1 0.09572 502416.0 0.09572 502416.0 -1 3 1 0.09572 502416.0 0.09572 502416.0 - - -[ angles ] -; i j k funct angle force.c. -2 1 3 1 104.52 628.02 104.52 628.02 -#endif diff --git a/share/top/gmx2.ff/tip4p.itp b/share/top/gmx2.ff/tip4p.itp deleted file mode 100644 index 05cc60259f..0000000000 --- a/share/top/gmx2.ff/tip4p.itp +++ /dev/null @@ -1,52 +0,0 @@ -; -; Note the strange order of atoms to make it faster in gromacs. -; -[ moleculetype ] -; molname nrexcl -SOL 2 - -[ atoms ] -; id at type res nr residu name at name cg nr charge -1 OWT4 1 SOL OW 1 0.0 -2 H 1 SOL HW1 1 0.52 -3 H 1 SOL HW2 1 0.52 -4 IW 1 SOL MW 1 -1.04 - -#ifndef FLEXIBLE -[ settles ] -; OW funct doh dhh -1 1 0.09572 0.15139 -#else -[ bonds ] -; i j funct length force.c. -1 2 1 0.09572 502416.0 0.09572 502416.0 -1 3 1 0.09572 502416.0 0.09572 502416.0 - -[ angles ] -; i j k funct angle force.c. -2 1 3 1 104.52 628.02 104.52 628.02 -#endif - -[ exclusions ] -1 2 3 4 -2 1 3 4 -3 1 2 4 -4 1 2 3 - -; The position of the virtual site is computed as follows: -; -; O -; -; D -; -; H H -; -; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ] -; 0.015 nm / [ cos (52.26 deg) * 0.09572 nm ] - -; Vsite pos x4 = x1 + a*(x2-x1) + b*(x3-x1) - -[ virtual_sites3 ] -; Vsite from funct a b -4 1 2 3 1 0.128012065 0.128012065 - diff --git a/share/top/gmx2.ff/watermodels.dat b/share/top/gmx2.ff/watermodels.dat deleted file mode 100644 index 834a93aac0..0000000000 --- a/share/top/gmx2.ff/watermodels.dat +++ /dev/null @@ -1,4 +0,0 @@ -spc SPC simple point charge, recommended -spce SPC/E extended simple point charge -tip3p TIP3P TIP 3-point -tip4p TIP4P TIP 4-point diff --git a/share/top/gromos43a1.ff/ff_dum.itp b/share/top/gromos43a1.ff/ff_dum.itp index 6532598eb7..03197c5416 100644 --- a/share/top/gromos43a1.ff/ff_dum.itp +++ b/share/top/gromos43a1.ff/ff_dum.itp @@ -1,7 +1,7 @@ ; These constraints are used for vsite constructions as generated by pdb2gmx. ; Values depend on the details of the forcefield, vis. bondlengths and angles -; These parameters are designed to be used with the GROMACS forcefields -; ffgmx and ffgmx2 and with the GROMOS96 forcefields G43a1, G43a2 and G43b1. +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. ; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, ; since an increased hydrogen mass translates into increased momentum of diff --git a/share/top/gromos43a2.ff/ff_dum.itp b/share/top/gromos43a2.ff/ff_dum.itp index 6532598eb7..03197c5416 100644 --- a/share/top/gromos43a2.ff/ff_dum.itp +++ b/share/top/gromos43a2.ff/ff_dum.itp @@ -1,7 +1,7 @@ ; These constraints are used for vsite constructions as generated by pdb2gmx. ; Values depend on the details of the forcefield, vis. bondlengths and angles -; These parameters are designed to be used with the GROMACS forcefields -; ffgmx and ffgmx2 and with the GROMOS96 forcefields G43a1, G43a2 and G43b1. +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. ; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, ; since an increased hydrogen mass translates into increased momentum of diff --git a/share/top/gromos45a3.ff/ff_dum.itp b/share/top/gromos45a3.ff/ff_dum.itp index 6532598eb7..03197c5416 100644 --- a/share/top/gromos45a3.ff/ff_dum.itp +++ b/share/top/gromos45a3.ff/ff_dum.itp @@ -1,7 +1,7 @@ ; These constraints are used for vsite constructions as generated by pdb2gmx. ; Values depend on the details of the forcefield, vis. bondlengths and angles -; These parameters are designed to be used with the GROMACS forcefields -; ffgmx and ffgmx2 and with the GROMOS96 forcefields G43a1, G43a2 and G43b1. +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. ; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, ; since an increased hydrogen mass translates into increased momentum of diff --git a/share/top/gromos53a5.ff/ff_dum.itp b/share/top/gromos53a5.ff/ff_dum.itp index 6532598eb7..03197c5416 100644 --- a/share/top/gromos53a5.ff/ff_dum.itp +++ b/share/top/gromos53a5.ff/ff_dum.itp @@ -1,7 +1,7 @@ ; These constraints are used for vsite constructions as generated by pdb2gmx. ; Values depend on the details of the forcefield, vis. bondlengths and angles -; These parameters are designed to be used with the GROMACS forcefields -; ffgmx and ffgmx2 and with the GROMOS96 forcefields G43a1, G43a2 and G43b1. +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. ; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, ; since an increased hydrogen mass translates into increased momentum of diff --git a/share/top/gromos53a6.ff/ff_dum.itp b/share/top/gromos53a6.ff/ff_dum.itp index 6532598eb7..03197c5416 100644 --- a/share/top/gromos53a6.ff/ff_dum.itp +++ b/share/top/gromos53a6.ff/ff_dum.itp @@ -1,7 +1,7 @@ ; These constraints are used for vsite constructions as generated by pdb2gmx. ; Values depend on the details of the forcefield, vis. bondlengths and angles -; These parameters are designed to be used with the GROMACS forcefields -; ffgmx and ffgmx2 and with the GROMOS96 forcefields G43a1, G43a2 and G43b1. +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. ; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, ; since an increased hydrogen mass translates into increased momentum of diff --git a/share/top/gromos54a7.ff/ff_dum.itp b/share/top/gromos54a7.ff/ff_dum.itp index 6532598eb7..03197c5416 100644 --- a/share/top/gromos54a7.ff/ff_dum.itp +++ b/share/top/gromos54a7.ff/ff_dum.itp @@ -1,7 +1,7 @@ ; These constraints are used for vsite constructions as generated by pdb2gmx. ; Values depend on the details of the forcefield, vis. bondlengths and angles -; These parameters are designed to be used with the GROMACS forcefields -; ffgmx and ffgmx2 and with the GROMOS96 forcefields G43a1, G43a2 and G43b1. +; These parameters are designed to be used with the GROMOS96 forcefields +; G43a1, G43a2 and G43b1. ; Constraints for the rigid NH3/CH3 groups depend on the hygrogen mass, ; since an increased hydrogen mass translates into increased momentum of diff --git a/src/contrib/scripts/FF.dat b/src/contrib/scripts/FF.dat deleted file mode 100644 index 54f6db84e6..0000000000 --- a/src/contrib/scripts/FF.dat +++ /dev/null @@ -1,7 +0,0 @@ -6 -ffgmx Gromacs Forcefield (see manual) -ffgmx2 Gromacs Forcefield with all hydrogens (proteins only) -ffG43a1 GROMOS96 43a1 Forcefield (official distribution) -ffG43b1 GROMOS96 43b1 Vacuum Forcefield (official distribution) -ffG43a2 GROMOS96 43a2 Forcefield (development) (improved alkane dihedrals) -ffamber Amber94 Forcefield diff --git a/src/gromacs/gmxpreprocess/genhydro.c b/src/gromacs/gmxpreprocess/genhydro.c index dd4f770708..55122d0c23 100644 --- a/src/gromacs/gmxpreprocess/genhydro.c +++ b/src/gromacs/gmxpreprocess/genhydro.c @@ -3,7 +3,7 @@ * * Copyright (c) 1991-2000, University of Groningen, The Netherlands. * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2013, by the GROMACS development team, led by + * Copyright (c) 2013,2014, by the GROMACS development team, led by * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, * and including many others, as listed in the AUTHORS file in the * top-level source directory and at http://www.gromacs.org. @@ -813,7 +813,7 @@ int protonate(t_atoms **atomsptr, rvec **xptr, t_protonate *protdata) } /* set forcefield to use: */ - strcpy(protdata->FF, "gmx2.ff"); + strcpy(protdata->FF, "oplsaa.ff"); /* get the databases: */ protdata->nah = read_h_db(protdata->FF, &protdata->ah); diff --git a/src/gromacs/gmxpreprocess/genhydro.h b/src/gromacs/gmxpreprocess/genhydro.h index f28f5c2530..ed5b07f37d 100644 --- a/src/gromacs/gmxpreprocess/genhydro.h +++ b/src/gromacs/gmxpreprocess/genhydro.h @@ -65,7 +65,7 @@ int add_h(t_atoms **pdbaptr, rvec *xptr[], */ int protonate(t_atoms **atoms, rvec **x, t_protonate *protdata); -/* Protonate molecule according to gmx2.ff/aminoacids.hdb +/* Protonate molecule according to oplsaa.ff/aminoacids.hdb * when called the first time, new atoms are added to atoms, * second time only coordinates are generated * return the new total number of atoms diff --git a/src/gromacs/gmxpreprocess/protonate.c b/src/gromacs/gmxpreprocess/protonate.c index e2919aff57..818e8cff7d 100644 --- a/src/gromacs/gmxpreprocess/protonate.c +++ b/src/gromacs/gmxpreprocess/protonate.c @@ -58,7 +58,7 @@ int gmx_protonate(int argc, char *argv[]) { const char *desc[] = { "[THISMODULE] reads (a) conformation(s) and adds all missing", - "hydrogens as defined in [TT]gmx2.ff/aminoacids.hdb[tt]. If only [TT]-s[tt] is", + "hydrogens as defined in [TT]oplsaa.ff/aminoacids.hdb[tt]. If only [TT]-s[tt] is", "specified, this conformation will be protonated, if also [TT]-f[tt]", "is specified, the conformation(s) will be read from this file, ", "which can be either a single conformation or a trajectory.",