There are still a few places in the manual that need to be fixed.
Change-Id: I5c265470c1b73cb755918c5a000208da3d1e7b22
\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
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
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}}
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,
{\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
{\tt \#include} statement followed by {\tt <name>.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"
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
+++ /dev/null
-; This file is for backward compatibility only.
-; Please directly include the file below in your .top file.
-#include "gmx.ff/forcefield.itp"
+++ /dev/null
-; This file is for backward compatibility only.
-; Please directly include the file below in your .top file.
-#include "gmx2.ff/forcefield.itp"
+++ /dev/null
-; 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
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
+++ /dev/null
-; 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
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
+++ /dev/null
-[ 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
-
+++ /dev/null
-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
+++ /dev/null
-[ 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
-
+++ /dev/null
-;
-;
-; 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
+++ /dev/null
-; 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
+++ /dev/null
- 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.
+++ /dev/null
-[ 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
+++ /dev/null
-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
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- 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
-
+++ /dev/null
-; 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
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
+++ /dev/null
-; 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
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
+++ /dev/null
-; 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
+++ /dev/null
-[ 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
+++ /dev/null
-[ 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
+++ /dev/null
-[DEPRECATED] Gromacs force field (see manual)
+++ /dev/null
-#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"
-
+++ /dev/null
-; 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
+++ /dev/null
-;
-; 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
+++ /dev/null
-;
-; 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
-
+++ /dev/null
-[ 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
+++ /dev/null
-[ 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
+++ /dev/null
-[ 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
+++ /dev/null
-[ 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
-
+++ /dev/null
-[ 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
+++ /dev/null
-;
-; 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
-
+++ /dev/null
-spc SPC simple point charge, recommended
-spce SPC/E extended simple point charge
-tip3p TIP3P TIP 3-point
-tip4p TIP4P TIP 4-point
+++ /dev/null
-[ 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
-
+++ /dev/null
-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
+++ /dev/null
-[ 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
-
+++ /dev/null
-;
-;
-; 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
-
-
+++ /dev/null
-[ 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
+++ /dev/null
- 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.
+++ /dev/null
-; 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
+++ /dev/null
-[ 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
-
+++ /dev/null
-[ 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
+++ /dev/null
-[DEPRECATED] Gromacs force field with hydrogens for NMR
+++ /dev/null
-#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"
-
+++ /dev/null
-[ 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
+++ /dev/null
-[ 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
+++ /dev/null
-[ 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
+++ /dev/null
-[ 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
+++ /dev/null
-;
-; 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
-
+++ /dev/null
-spc SPC simple point charge, recommended
-spce SPC/E extended simple point charge
-tip3p TIP3P TIP 3-point
-tip4p TIP4P TIP 4-point
; 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
; 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
; 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
; 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
; 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
; 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
+++ /dev/null
-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
*
* 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.
}
/* 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);
*/
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
{
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.",
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff