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CreateMolecularMechanicsFile.c

/* CreateMolecularMechanicsFile.c */
/**********************************************************************************************************
Copyright (c) 2002-2007 Abdul-Rahman Allouche. All rights reserved

Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated
documentation files (the Gabedit), to deal in the Software without restriction, including without limitation
the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software,
and to permit persons to whom the Software is furnished to do so, subject to the following conditions:

  The above copyright notice and this permission notice shall be included in all copies or substantial portions
  of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED
TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL
THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF
CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
DEALINGS IN THE SOFTWARE.
************************************************************************************************************/

#include "../../Config.h"
#include <stdlib.h>
#include <stdio.h>
#include <math.h>

#include "../Common/Global.h"
#include "../Utils/Utils.h"

static gchar atomTypesTitle[]       = "Begin  INPUT FOR ATOM TYPES, MASSE AND POLARISABILITIES";
static gchar bondStretchTitle[]     = "Begin INPUT FOR BOND LENGTH PARAMETERS";
static gchar angleBendTitle[]       = "Begin INPUT FOR BOND ANGLE PARAMETERS";
static gchar hydrogenBondedTitle[]  = "Begin INPUT FOR H-BOND 10-12 POTENTIAL PARAMETERS";
static gchar improperTorsionTitle[] ="Begin INPUT FOR IMPROPER DIHEDRAL PARAMETERS";
static gchar nonBondedTitle[]       ="Begin INPUT FOR THE NON-BONDED 6-12 POTENTIAL PARAMETERS";
static gchar dihedralAngleTitle[]   = "Begin INPUT FOR DIHEDRAL PARAMETERS";
static gchar pairWiseTitle[]   = "Begin INPUT FOR PAIR WISE PARAMETERS";

gboolean createMMFile()
{

      gchar* filename = g_strdup_printf("%s%sMolecularMechanics.prm",gabedit_directory(), G_DIR_SEPARATOR_S);
      FILE* fout = FOpen(filename,"w");

      if(fout==NULL)
      {
            return FALSE;
      }
      fprintf(fout,"Begin Title\n");
      fprintf(fout,"    Atom Types         : Ty(Type) Symbol Numero Masse(C12 UMA) Polarisablities(Ang**3) \n");
      fprintf(fout,"    Bond Length        : N1-N2 Force(Kcal/mol/A**2) Re\n");
      fprintf(fout,"    Bond Angle         : N1-N2-N3 Force(Kcal/mol/rad**2) Angle(Deg) \n");
      fprintf(fout,"    Dihedral           : N1-N2-N3-N4 Idiv Pk Phase(Deg) Pn \n");
      fprintf(fout,"                         E = Pk/Idiv*(1 + cos(P,*Phi - Phase)\n");
      fprintf(fout,"                         Pk = Barrier/2 Kcal/mol\n");
      fprintf(fout,"                         Idiv barrier is divised by Idiv\n");
      fprintf(fout,"                         Pn = periodicity fo the torional barrier\n");
      fprintf(fout,"                         if Pn<0 the tosional potential is \n");
      fprintf(fout,"                         assumed to have more than one term\n");
      fprintf(fout,"                         if Ni=0 => N is a number for any one Type\n");
      fprintf(fout,"    Improper Dihedral  : N1-N2-N3-N4 Pk Phase(Deg) Pn \n");
      fprintf(fout,"    H-Bond             : N1-N2   A(coef. 1/r**12)  B(coef. -B/r**10)\n");
      fprintf(fout,"\tPair Wise          :N1-N2  A(kcal/mol)  B(Ang-1) C6(kcal*Ang**6) C8 C10 b(Ang-1)\n");
      fprintf(fout,"\t                   V(r) = A*exp(-B*r) -Somme(C2n*f2n/r**(2*n))[n=3,4,5]\n");
      fprintf(fout,"\t                   f2n = 1- exp(-b*r)*Somme((b*r)**k/k!,k=1..2*n)\n");
      fprintf(fout,"End\n");
      fprintf(fout,"%s\n",atomTypesTitle);
      fprintf(fout,"C   C     1     12.010       0.616            sp2 C carbonyl group \n");
      fprintf(fout,"CA  C     2     12.010       0.360            sp2 C pure aromatic (benzene)\n");
      fprintf(fout,"CB  C     3     12.010       0.360            sp2 aromatic C, 5&6 membered ring junction\n");
      fprintf(fout,"CC  C     4     12.010       0.360            sp2 aromatic C, 5 memb. ring HIS\n");
      fprintf(fout,"CD  C     5     12.010       0.360            sp2 C atom in the middle of: C=CD-CD=C\n");
      fprintf(fout,"CK  C     6     12.010       0.360            sp2 C 5 memb.ring in purines\n");
      fprintf(fout,"CM  C     7     12.010       0.360            sp2 C  pyrimidines in pos. 5 & 6\n");
      fprintf(fout,"CN  C     8     12.010       0.360            sp2 C aromatic 5&6 memb.ring junct.(TRP)\n");
      fprintf(fout,"CQ  C     9     12.010       0.360            sp2 C in 5 mem.ring of purines between 2 N\n");
      fprintf(fout,"CR  C     10    12.010       0.360            sp2 arom as CQ but in HIS\n");
      fprintf(fout,"CT  C     11    12.010       0.878            sp3 aliphatic C\n");
      fprintf(fout,"CV  C     12    12.010       0.360            sp2 arom. 5 memb.ring w/1 N and 1 H (HIS)\n");
      fprintf(fout,"CW  C     13    12.010       0.360            sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS)\n");
      fprintf(fout,"C*  C     14    12.010       0.360            sp2 arom. 5 memb.ring w/1 subst. (TRP)\n");
      fprintf(fout,"CY  C     15    12.010       0.360            nitrile C (Howard et al.JCC,16,243,1995)\n");
      fprintf(fout,"CZ  C     16    12.010       0.360            sp C (Howard et al.JCC,16,243,1995)\n");
      fprintf(fout,"C0  Ca    17    40.080       0.000            calcium\n");
      fprintf(fout,"H   H     18     1.008       0.161            H bonded to nitrogen atoms\n");
      fprintf(fout,"HC  H     19     1.008       0.135            H aliph. bond. to C without electrwd.group\n");
      fprintf(fout,"H1  H     20     1.008       0.135            H aliph. bond. to C with 1 electrwd. group\n");
      fprintf(fout,"H2  H     21     1.008       0.135            H aliph. bond. to C with 2 electrwd.groups\n");
      fprintf(fout,"H3  H     22     1.008       0.135            H aliph. bond. to C with 3 eletrwd.groups\n");
      fprintf(fout,"HA  H     23     1.008       0.167            H arom. bond. to C without elctrwd. groups\n");
      fprintf(fout,"H4  H     24     1.008       0.167            H arom. bond. to C with 1 electrwd. group\n");
      fprintf(fout,"H5  H     25     1.008       0.167            H arom.at C with 2 elctrwd. gr,+HCOO group\n");
      fprintf(fout,"HO  H     26     1.008       0.135            hydroxyl group\n");
      fprintf(fout,"HS  H     27     1.008       0.135            hydrogen bonded to sulphur (pol?)\n");
      fprintf(fout,"HW  H     28     1.008       0.000            H in TIP3P water\n");
      fprintf(fout,"HP  H     29     1.008       0.135            H bonded to C next to positively charged gr\n");
      fprintf(fout,"HZ  H     30     1.008       0.161            H bond sp C (Howard et al.JCC,16,243,1995)\n");
      fprintf(fout,"F   F     31    19.000       0.320            fluorine\n");
      fprintf(fout,"Cl  Cl    32    35.450       1.910            chlorine  (Applequist)\n");
      fprintf(fout,"Br  Br    33    79.900       2.880            bromine  (Applequist)\n");
      fprintf(fout,"I   I     34    126.900      4.690            iodine   (Applequist)\n");
      fprintf(fout,"IM  Cl    35    35.450       3.235            assumed to be Cl- (ion minus)\n");
      fprintf(fout,"IB  I     36    131.000      0.000            'big ion w/ waters' for vacuum (Na+, 6H2O)\n");
      fprintf(fout,"MG  Mg    37    24.305       0.120            magnesium\n");
      fprintf(fout,"N   N     38    14.010       0.530            sp2 nitrogen in amide groups\n");
      fprintf(fout,"NA  N     39    14.010       0.530            sp2 N in 5 memb.ring w/H atom (HIS)\n");
      fprintf(fout,"NB  N     40    14.010       0.530            sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA)\n");
      fprintf(fout,"NC  N     41    14.010       0.530            sp2 N in 6 memb.ring w/LP (ADE,GUA)\n");
      fprintf(fout,"N2  N     42    14.010       0.530            sp2 N in amino groups\n");
      fprintf(fout,"N3  N     43    14.010       0.530            sp3 N for charged amino groups (Lys, etc)\n");
      fprintf(fout,"NT  N     44    14.010       0.530            sp3 N for amino groups amino groups \n");
      fprintf(fout,"N*  N     45    14.010       0.530            sp2 N \n");
      fprintf(fout,"NY  N     46    14.010       0.530            nitrile N (Howard et al.JCC,16,243,1995)\n");
      fprintf(fout,"O   O     47    16.000       0.434            carbonyl group oxygen\n");
      fprintf(fout,"O2  O     48    16.000       0.434            carboxyl and phosphate group oxygen\n");
      fprintf(fout,"OW  O     49    16.000       0.000            oxygen in TIP3P water\n");
      fprintf(fout,"OH  O     50    16.000       0.465            oxygen in hydroxyl group\n");
      fprintf(fout,"OS  O     51    16.000       0.465            ether and ester oxygen\n");
      fprintf(fout,"P   P     52    30.970       1.538            phosphate,pol:JACS,112,8543,90,K.J.Miller\n");
      fprintf(fout,"S   S     53    32.060       2.900            S in disulfide linkage,pol:JPC,102,2399,98\n");
      fprintf(fout,"SH  S     54    32.060       2.900            S in cystine\n");
      fprintf(fout,"CU  Cu    55    63.550       0.000            copper\n");
      fprintf(fout,"FE  Fe    56    55.000       0.000            iron\n");
      fprintf(fout,"Li  Li    57     6.940       0.029            lithium, ions pol:J.PhysC,11,1541,(1978)\n");
      fprintf(fout,"IP  Na    58    22.990       0.250            assumed to be Na+ (ion plus)\n");
      fprintf(fout,"Na  Na    59    22.990       0.250            Na+, ions pol:J.PhysC,11,1541,(1978)\n");
      fprintf(fout,"K   K     60    39.100       1.060            potassium\n");
      fprintf(fout,"Rb  Rb    61    85.470       0.000            rubidium\n");
      fprintf(fout,"Cs  Cs    62    132.910      0.000            cesium\n");
      fprintf(fout,"Zn  Zn    63    65.400       0.000            Zn2+ \n");
      fprintf(fout,"Ba  Ba    64    137.327      0.000            Ba\n");
      fprintf(fout,"End\n");
      fprintf(fout,"%s\n",bondStretchTitle);
      fprintf(fout,"49  28     553.0       0.9572           TIP3P water\n");
      fprintf(fout,"28  28     553.0       1.5136           TIP3P water\n");
      fprintf(fout,"1   1      310.0       1.5250           Junmei et al, 1999\n");
      fprintf(fout,"1   2      469.0       1.4090           JCC,7,(1986),230; (not used any more in TYR)\n");
      fprintf(fout,"1   3      447.0       1.4190           JCC,7,(1986),230; GUA\n");
      fprintf(fout,"1   7      410.0       1.4440           JCC,7,(1986),230; THY,URA\n");
      fprintf(fout,"1   11     317.0       1.5220           JCC,7,(1986),230; AA\n");
      fprintf(fout,"1   38     490.0       1.3350           JCC,7,(1986),230; AA\n");
      fprintf(fout,"1   45     424.0       1.3830           JCC,7,(1986),230; CYT,URA\n");
      fprintf(fout,"1   39     418.0       1.3880           JCC,7,(1986),230; GUA.URA\n");
      fprintf(fout,"1   41     457.0       1.3580           JCC,7,(1986),230; CYT\n");
      fprintf(fout,"1   47     570.0       1.2290           JCC,7,(1986),230; AA,CYT,GUA,THY,URA\n");
      fprintf(fout,"1   48     656.0       1.2500           JCC,7,(1986),230; GLU,ASP\n");
      fprintf(fout,"1   50     450.0       1.3640           JCC,7,(1986),230; (not used any more for TYR) \n");
      fprintf(fout,"1   51     450.0       1.3230           Junmei et al, 1999\n");
      fprintf(fout,"1   24     367.0       1.0800           Junmei et al, 1999\n");
      fprintf(fout,"1   25     367.0       1.0800           Junmei et al, 1999\n");
      fprintf(fout,"2   2      469.0       1.4000           JCC,7,(1986),230; BENZENE,PHE,TRP,TYR\n");
      fprintf(fout,"2   3      469.0       1.4040           JCC,7,(1986),230; ADE,TRP\n");
      fprintf(fout,"2   7      427.0       1.4330           JCC,7,(1986),230; CYT\n");
      fprintf(fout,"2   8      469.0       1.4000           JCC,7,(1986),230; TRP\n");
      fprintf(fout,"2   11     317.0       1.5100           JCC,7,(1986),230; PHE,TYR\n");
      fprintf(fout,"2   23     367.0       1.0800           changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR\n");
      fprintf(fout,"2   24     367.0       1.0800           changed from 340. bsd on C6H6 nmodes; no assigned\n");
      fprintf(fout,"2   42     481.0       1.3400           JCC,7,(1986),230; ARG,CYT,GUA\n");
      fprintf(fout,"2   39     427.0       1.3810           JCC,7,(1986),230; GUA\n");
      fprintf(fout,"2   41     483.0       1.3390           JCC,7,(1986),230; ADE,CYT,GUA\n");
      fprintf(fout,"2   50     450.0       1.3640           substituted for C-OH in tyr \n");
      fprintf(fout,"3   3      520.0       1.3700           JCC,7,(1986),230; ADE,GUA\n");
      fprintf(fout,"3   45     436.0       1.3740           JCC,7,(1986),230; ADE,GUA\n");
      fprintf(fout,"3   40     414.0       1.3910           JCC,7,(1986),230; ADE,GUA\n");
      fprintf(fout,"3   41     461.0       1.3540           JCC,7,(1986),230; ADE,GUA\n");
      fprintf(fout,"5   23     367.0       1.0800           Junmei et al, 1999 \n");
      fprintf(fout,"5   5      469.0       1.4000           Junmei et al, 1999\n");
      fprintf(fout,"5   7      549.0       1.3500           Junmei et al, 1999\n");
      fprintf(fout,"5   11     317.0       1.5100           Junmei et al, 1999\n");
      fprintf(fout,"6   25     367.0       1.0800           changed from 340. bsd on C6H6 nmodes; ADE,GUA\n");
      fprintf(fout,"6   45     440.0       1.3710           JCC,7,(1986),230; ADE,GUA\n");
      fprintf(fout,"6   40     529.0       1.3040           JCC,7,(1986),230; ADE,GUA\n");
      fprintf(fout,"7   7      549.0       1.3500           JCC,7,(1986),230; CYT,THY,URA\n");
      fprintf(fout,"7   11     317.0       1.5100           JCC,7,(1986),230; THY\n");
      fprintf(fout,"7   23     367.0       1.0800           changed from 340. bsd on C6H6 nmodes; CYT,URA\n");
      fprintf(fout,"7   24     367.0       1.0800           changed from 340. bsd on C6H6 nmodes; CYT,URA\n");
      fprintf(fout,"7   25     367.0       1.0800           changed from 340. bsd on C6H6 nmodes; not assigned\n");
      fprintf(fout,"7   45     448.0       1.3650           JCC,7,(1986),230; CYT,THY,URA\n");
      fprintf(fout,"7   51     480.0       1.2400           Junmei et al, 1999\n");
      fprintf(fout,"9   25     367.0       1.0800           changed from 340. bsd on C6H6 nmodes; ADE\n");
      fprintf(fout,"9   41     502.0       1.3240           JCC,7,(1986),230; ADE\n");
      fprintf(fout,"11  11     310.0       1.5260           JCC,7,(1986),230; AA, SUGARS\n");
      fprintf(fout,"11  19     340.0       1.0900           changed from 331 bsd on NMA nmodes; AA, SUGARS\n");
      fprintf(fout,"11  20     340.0       1.0900           changed from 331 bsd on NMA nmodes; AA, RIBOSE\n");
      fprintf(fout,"11  21     340.0       1.0900           changed from 331 bsd on NMA nmodes; SUGARS\n");
      fprintf(fout,"11  22     340.0       1.0900           changed from 331 bsd on NMA nmodes; not assigned\n");
      fprintf(fout,"11  29     340.0       1.0900           changed from 331; AA-lysine, methyl ammonium cation\n");
      fprintf(fout,"11  45     337.0       1.4750           JCC,7,(1986),230; ADE,CYT,GUA,THY,URA\n");
      fprintf(fout,"11  42     337.0       1.4630           JCC,7,(1986),230; ARG\n");
      fprintf(fout,"11  50     320.0       1.4100           JCC,7,(1986),230; SUGARS\n");
      fprintf(fout,"11  51     320.0       1.4100           JCC,7,(1986),230; NUCLEIC ACIDS\n");
      fprintf(fout,"14  19     367.0       1.0800           changed from 340. bsd on C6H6 nmodes, not needed AA\n");
      fprintf(fout,"14  3      388.0       1.4590           JCC,7,(1986),230; TRP\n");
      fprintf(fout,"14  11     317.0       1.4950           JCC,7,(1986),230; TRP\n");
      fprintf(fout,"14  13     546.0       1.3520           JCC,7,(1986),230; TRP\n");
      fprintf(fout,"3   8      447.0       1.4190           JCC,7,(1986),230; TRP\n");
      fprintf(fout,"4   11     317.0       1.5040           JCC,7,(1986),230; HIS\n");
      fprintf(fout,"4   12     512.0       1.3750           JCC,7,(1986),230; HIS(delta)\n");
      fprintf(fout,"4   13     518.0       1.3710           JCC,7,(1986),230; HIS(epsilon)\n");
      fprintf(fout,"4   39     422.0       1.3850           JCC,7,(1986),230; HIS\n");
      fprintf(fout,"4   40     410.0       1.3940           JCC,7,(1986),230; HIS\n");
      fprintf(fout,"8   39     428.0       1.3800           JCC,7,(1986),230; TRP\n");
      fprintf(fout,"10  25     367.0       1.0800           changed from 340. bsd on C6H6 nmodes;HIS\n");
      fprintf(fout,"10  39     477.0       1.3430           JCC,7,(1986),230; HIS\n");
      fprintf(fout,"10  40     488.0       1.3350           JCC,7,(1986),230; HIS\n");
      fprintf(fout,"11  38     337.0       1.4490           JCC,7,(1986),230; AA\n");
      fprintf(fout,"11  43     367.0       1.4710           JCC,7,(1986),230; LYS\n");
      fprintf(fout,"11  44     367.0       1.4710           for neutral amines \n");
      fprintf(fout,"11  53     227.0       1.8100           changed from 222.0 based on dimethylS nmodes\n");
      fprintf(fout,"11  54     237.0       1.8100           changed from 222.0 based on methanethiol nmodes\n");
      fprintf(fout,"11  15     400.0       1.4580           Howard et al JCC.16,243,1995\n");
      fprintf(fout,"11  16     400.0       1.4590           Howard et al JCC,16,243,1995\n");
      fprintf(fout,"12  24     367.0       1.0800           changed from 340. bsd on C6H6 nmodes; HIS\n");
      fprintf(fout,"12  40     410.0       1.3940           JCC,7,(1986),230; HIS\n");
      fprintf(fout,"13  24     367.0       1.0800           changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+)\n");
      fprintf(fout,"13  39     427.0       1.3810           JCC,7,(1986),230; HIS,TRP\n");
      fprintf(fout,"15  46     600.0       1.1500           Howard et al JCC,16,243,1995\n");
      fprintf(fout,"16  16     600.0       1.2060           Howard et al JCC,16,243,1995\n");
      fprintf(fout,"16  30     400.0       1.0560           Howard et al JCC,16,243,1995\n");
      fprintf(fout,"48  52     525.0       1.4800           JCC,7,(1986),230; NA PHOSPHATES\n");
      fprintf(fout,"50  52     230.0       1.6100           JCC,7,(1986),230; NA PHOSPHATES\n");
      fprintf(fout,"51  52     230.0       1.6100           JCC,7,(1986),230; NA PHOSPHATES\n");
      fprintf(fout,"18  42     434.0       1.0100           JCC,7,(1986),230; ADE,CYT,GUA,ARG\n");
      fprintf(fout,"18  45     434.0       1.0100           for plain unmethylated bases ADE,CYT,GUA,ARG\n");
      fprintf(fout,"18  39     434.0       1.0100           JCC,7,(1986),230; GUA,URA,HIS\n");
      fprintf(fout,"18  38     434.0       1.0100           JCC,7,(1986),230; AA\n");
      fprintf(fout,"18  43     434.0       1.0100           JCC,7,(1986),230; LYS    \n");
      fprintf(fout,"18  44     434.0       1.0100           for neutral amines \n");
      fprintf(fout,"26  50     553.0       0.9600           JCC,7,(1986),230; SUGARS,SER,TYR\n");
      fprintf(fout,"26  51     553.0       0.9600           JCC,7,(1986),230; NUCLEOTIDE ENDS\n");
      fprintf(fout,"27  54     274.0       1.3360           JCC,7,(1986),230; CYS\n");
      fprintf(fout,"53  53     166.0       2.0380           JCC,7,(1986),230; CYX   (SCHERAGA)\n");
      fprintf(fout,"31  11     367.0       1.3800           JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3\n");
      fprintf(fout,"32  11     232.0       1.7660           6-31g* opt\n");
      fprintf(fout,"33  11     159.0       1.9440           Junmei et al,99 \n");
      fprintf(fout,"34  11     148.0       2.1660           Junmei et al,99 \n");
      fprintf(fout,"31  2      386.0       1.3590           Junmei et al,99 \n");
      fprintf(fout,"32  2      193.0       1.7270           Junmei et al,99 \n");
      fprintf(fout,"34  2      171.0       2.0750           Junmei et al,99 \n");
      fprintf(fout,"33  2      172.0       1.8900           Junmei et al,99\n");
      fprintf(fout,"End\n");
      fprintf(fout,"%s\n",angleBendTitle);
      fprintf(fout,"28  49    28    100.000     104.52            TIP3P water\n");
      fprintf(fout,"28  28    49     0.000      127.74            (found in crystallographic water with 3 bonds)\n");
      fprintf(fout,"1   1     47    80.000      120.00            Junmei et al, 1999 acrolein\n");
      fprintf(fout,"1   1     50    80.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"2   1     2     63.000      120.00            changed from 85.0  bsd on C6H6 nmodes; AA\n");
      fprintf(fout,"2   1     50    70.000      120.00            AA (not used in tyr)\n");
      fprintf(fout,"3   1     39    70.000      111.30            NA\n");
      fprintf(fout,"3   1     47    80.000      128.80             \n");
      fprintf(fout,"7   1     39    70.000      114.10             \n");
      fprintf(fout,"7   1     47    80.000      125.30             \n");
      fprintf(fout,"11  1     47    80.000      120.40             \n");
      fprintf(fout,"11  1     48    70.000      117.00             \n");
      fprintf(fout,"11  1     38    70.000      116.60            AA general\n");
      fprintf(fout,"11  1     11    63.000      117.00            Junmei et al, 1999\n");
      fprintf(fout,"11  1     51    80.000      115.00            Junmei et al, 1999\n");
      fprintf(fout,"11  1     50    80.000      110.00            Junmei et al, 1999\n");
      fprintf(fout,"45  1     39    70.000      115.40             \n");
      fprintf(fout,"45  1     41    70.000      118.60             \n");
      fprintf(fout,"45  1     47    80.000      120.90             \n");
      fprintf(fout,"39  1     47    80.000      120.60             \n");
      fprintf(fout,"41  1     47    80.000      122.50             \n");
      fprintf(fout,"38  1     47    80.000      122.90            AA general\n");
      fprintf(fout,"47  1     47    80.000      126.00            AA COO- terminal residues\n");
      fprintf(fout,"47  1     50    80.000      120.00            (check with Junmei for: theta0:120.0?)\n");
      fprintf(fout,"47  1     51    80.000      125.00            Junmei et al, 1999\n");
      fprintf(fout,"48  1     48    80.000      126.00            AA GLU            (SCH JPC 79,2379)\n");
      fprintf(fout,"24  1     1     50.000      120.00            Junmei et al, 1999 \n");
      fprintf(fout,"24  1     7     50.000      115.00            Junmei et al, 1999 \n");
      fprintf(fout,"24  1     11    50.000      115.00            Junmei et al, 1999\n");
      fprintf(fout,"24  1     47    50.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"24  1     50    50.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"25  1     38    50.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"25  1     47    50.000      119.00            Junmei et al, 1999\n");
      fprintf(fout,"25  1     50    50.000      107.00            Junmei et al, 1999\n");
      fprintf(fout,"25  1     51    50.000      107.00            Junmei et al, 1999\n");
      fprintf(fout,"1   2     2     63.000      120.00            changed from 85.0  bsd on C6H6 nmodes\n");
      fprintf(fout,"1   2     23    50.000      120.00            AA (not used in tyr)\n");
      fprintf(fout,"2   2     2     63.000      120.00            changed from 85.0  bsd on C6H6 nmodes\n");
      fprintf(fout,"2   2     3     63.000      120.00            changed from 85.0  bsd on C6H6 nmodes\n");
      fprintf(fout,"2   2     11    70.000      120.00             \n");
      fprintf(fout,"2   2     23    50.000      120.00             \n");
      fprintf(fout,"2   2     24    50.000      120.00             \n");
      fprintf(fout,"2   2     50    70.000      120.00            replacement in tyr\n");
      fprintf(fout,"2   2     8     63.000      120.00            changed from 85.0  bsd on C6H6 nmodes; AA trp\n");
      fprintf(fout,"3   2     23    50.000      120.00             \n");
      fprintf(fout,"3   2     24    50.000      120.00             \n");
      fprintf(fout,"3   2     42    70.000      123.50             \n");
      fprintf(fout,"3   2     41    70.000      117.30             \n");
      fprintf(fout,"7   2     42    70.000      120.10             \n");
      fprintf(fout,"7   2     41    70.000      121.50             \n");
      fprintf(fout,"8   2     23    50.000      120.00            AA trp\n");
      fprintf(fout,"39  2     41    70.000      123.30             \n");
      fprintf(fout,"42  2     39    70.000      116.00             \n");
      fprintf(fout,"42  2     41    70.000      119.30             \n");
      fprintf(fout,"42  2     42    70.000      120.00            AA arg\n");
      fprintf(fout,"31  2     2     70.000      121.00            Junmei et al,99 \n");
      fprintf(fout,"32  2     2     70.000      118.80            Junmei et al,99 \n");
      fprintf(fout,"33  2     2     70.000      118.80            Junmei et al,99\n");
      fprintf(fout,"34  2     2     70.000      118.80            Junmei et al,99 \n");
      fprintf(fout,"1   3     3     63.000      119.20            changed from 85.0  bsd on C6H6 nmodes; NA gua\n");
      fprintf(fout,"1   3     40    70.000      130.00             \n");
      fprintf(fout,"2   3     3     63.000      117.30            changed from 85.0  bsd on C6H6 nmodes; NA ade\n");
      fprintf(fout,"2   3     40    70.000      132.40            \n");
      fprintf(fout,"3   3     45    70.000      106.20             \n");
      fprintf(fout,"3   3     40    70.000      110.40             \n");
      fprintf(fout,"3   3     41    70.000      127.70             \n");
      fprintf(fout,"14  3     2     63.000      134.90            changed from 85.0  bsd on C6H6 nmodes; AA trp\n");
      fprintf(fout,"14  3     8     63.000      108.80            changed from 85.0  bsd on C6H6 nmodes; AA trp\n");
      fprintf(fout,"2   3     8     63.000      116.20            changed from 85.0  bsd on C6H6 nmodes; AA trp\n");
      fprintf(fout,"45  3     41    70.000      126.20             \n");
      fprintf(fout,"5   5     7     63.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"5   5     11    70.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"7   5     11    70.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"23  5     23    35.000      119.00            Junmei et al, 1999\n");
      fprintf(fout,"23  5     5     50.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"23  5     7     50.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"25  6     45    50.000      123.05             \n");
      fprintf(fout,"25  6     40    50.000      123.05             \n");
      fprintf(fout,"45  6     40    70.000      113.90             \n");
      fprintf(fout,"1   7     7     63.000      120.70            changed from 85.0  bsd on C6H6 nmodes; NA thy\n");
      fprintf(fout,"1   7     11    70.000      119.70             \n");
      fprintf(fout,"1   7     23    50.000      119.70             \n");
      fprintf(fout,"1   7     24    50.000      119.70             \n");
      fprintf(fout,"2   7     7     63.000      117.00            changed from 85.0  bsd on C6H6 nmodes; NA cyt\n");
      fprintf(fout,"2   7     23    50.000      123.30             \n");
      fprintf(fout,"2   7     24    50.000      123.30             \n");
      fprintf(fout,"7   7     11    70.000      119.70             \n");
      fprintf(fout,"7   7     23    50.000      119.70             \n");
      fprintf(fout,"7   7     24    50.000      119.70             \n");
      fprintf(fout,"7   7     45    70.000      121.20             \n");
      fprintf(fout,"7   7     51    80.000      125.00            Junmei et al, 1999\n");
      fprintf(fout,"24  7     45    50.000      119.10             \n");
      fprintf(fout,"24  7     51    50.000      113.00            Junmei et al, 1999\n");
      fprintf(fout,"23  7     23    35.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"23  7     5     50.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"23  7     11    50.000      120.00            Junmei et al, 1999\n");
      fprintf(fout,"41  9     41    70.000      129.10             \n");
      fprintf(fout,"25  9     41    50.000      115.45             \n");
      fprintf(fout,"20  11    20    35.000      109.50             \n");
      fprintf(fout,"20  11    45    50.000      109.50            changed based on NMA nmodes\n");
      fprintf(fout,"20  11    50    50.000      109.50            changed based on NMA nmodes \n");
      fprintf(fout,"20  11    51    50.000      109.50            changed based on NMA nmodes \n");
      fprintf(fout,"20  11    7     50.000      109.50            Junmei et al, 1999 \n");
      fprintf(fout,"20  11    15    50.000      110.00            Junmei et al, 1999\n");
      fprintf(fout,"20  11    16    50.000      110.00            Junmei et al, 1999\n");
      fprintf(fout,"20  11    38    50.000      109.50            AA general  changed based on NMA nmodes\n");
      fprintf(fout,"20  11    53    50.000      109.50            AA cys     changed based on NMA nmodes\n");
      fprintf(fout,"20  11    54    50.000      109.50            AA cyx     changed based on NMA nmodes\n");
      fprintf(fout,"20  11    42    50.000      109.50            AA arg     changed based on NMA nmodes\n");
      fprintf(fout,"20  11    44    50.000      109.50            neutral amines \n");
      fprintf(fout,"21  11    21    35.000      109.50            AA lys\n");
      fprintf(fout,"21  11    45    50.000      109.50            changed based on NMA nmodes\n");
      fprintf(fout,"21  11    51    50.000      109.50            changed based on NMA nmodes\n");
      fprintf(fout,"29  11    29    35.000      109.50            AA lys, ch3nh4+\n");
      fprintf(fout,"29  11    43    50.000      109.50            AA lys, ch3nh3+, changed based on NMA nmodes\n");
      fprintf(fout,"19  11    19    35.000      109.50             \n");
      fprintf(fout,"19  11    7     50.000      109.50            changed based on NMA nmodes\n");
      fprintf(fout,"19  11    5     50.000      109.50            Junmei et al, 1999\n");
      fprintf(fout,"19  11    16    50.000      110.00            Junmei et al, 1999\n");
      fprintf(fout,"1   11    20    50.000      109.50            AA general  changed based on NMA nmodes\n");
      fprintf(fout,"1   11    29    50.000      109.50            AA zwitterion  changed based on NMA nmodes\n");
      fprintf(fout,"1   11    19    50.000      109.50            AA gln      changed based on NMA nmodes\n");
      fprintf(fout,"1   11    38    63.000      110.10            AA general\n");
      fprintf(fout,"1   11    43    80.000      111.20            AA amino terminal residues\n");
      fprintf(fout,"1   11    11    63.000      111.10            AA general\n");
      fprintf(fout,"1   11    51    60.000      109.50            Junmei et al, 1999\n");
      fprintf(fout,"2   11    19    50.000      109.50            AA tyr     changed based on NMA nmodes\n");
      fprintf(fout,"4   11    11    63.000      113.10            AA his\n");
      fprintf(fout,"4   11    19    50.000      109.50            AA his     changed based on NMA nmodes\n");
      fprintf(fout,"7   11    11    63.000      111.00            Junmei et al, 1999 (last change: Mar24,99)\n");
      fprintf(fout,"7   11    51    50.000      109.50            Junmei et al, 1999\n");
      fprintf(fout,"11  11    11    40.000      109.50             \n");
      fprintf(fout,"11  11    19    50.000      109.50            changed based on NMA nmodes\n");
      fprintf(fout,"11  11    20    50.000      109.50            changed based on NMA nmodes\n");
      fprintf(fout,"11  11    21    50.000      109.50            changed based on NMA nmodes\n");
      fprintf(fout,"11  11    29    50.000      109.50            changed based on NMA nmodes\n");
      fprintf(fout,"11  11    45    50.000      109.50             \n");
      fprintf(fout,"11  11    50    50.000      109.50             \n");
      fprintf(fout,"11  11    51    50.000      109.50             \n");
      fprintf(fout,"11  11    53    50.000      114.70            AA cyx            (SCHERAGA  JPC 79,1428)\n");
      fprintf(fout,"11  11    54    50.000      108.60            AA cys\n");
      fprintf(fout,"11  11    2     63.000      114.00            AA phe tyr          (SCH JPC  79,2379)\n");
      fprintf(fout,"11  11    42    80.000      111.20            AA arg             (JCP 76, 1439)\n");
      fprintf(fout,"11  11    38    80.000      109.70            AA ala, general    (JACS 94, 2657)\n");
      fprintf(fout,"11  11    43    80.000      111.20            AA lys             (JCP 76, 1439)\n");
      fprintf(fout,"11  11    44    80.000      111.20            neutral amines \n");
      fprintf(fout,"11  11    15    63.000      110.00            Junmei et al, 1999    \n");
      fprintf(fout,"11  11    16    63.000      110.00            Junmei et al, 1999\n");
      fprintf(fout,"14  11    11    63.000      115.60            AA trp\n");
      fprintf(fout,"14  11    19    50.000      109.50            AA trp    changed based on NMA nmodes\n");
      fprintf(fout,"51  11    51    160.000     101.00            Junmei et al, 1999\n");
      fprintf(fout,"51  11    15    50.000      110.00            Junmei et al, 1999\n");
      fprintf(fout,"51  11    16    50.000      110.00            Junmei et al, 1999\n");
      fprintf(fout,"51  11    16    50.000      110.00            Junmei et al, 1999\n");
      fprintf(fout,"51  11    15    50.000      110.00            Junmei et al, 1999\n");
      fprintf(fout,"51  11    45    50.000      109.50             \n");
      fprintf(fout,"31  11    31    77.000      109.10            JCC,13,(1992),963;\n");
      fprintf(fout,"31  11    20    50.000      109.50            JCC,13,(1992),963;\n");
      fprintf(fout,"31  11    11    50.000      109.00            \n");
      fprintf(fout,"31  11    21    50.000      109.50             \n");
      fprintf(fout,"32  11    11    50.000      108.50            (6-31g* opt value)\n");
      fprintf(fout,"32  11    20    50.000      108.50            (6-31g* opt value)  \n");
      fprintf(fout,"33  11    11    50.000      108.00            Junmei et al 99 \n");
      fprintf(fout,"33  11    20    50.000      106.50            Junmei et al 99 \n");
      fprintf(fout,"34  11    11    50.000      106.00            Junmei et al,99 \n");
      fprintf(fout,"11  4     39    70.000      120.00            AA his\n");
      fprintf(fout,"11  4     12    70.000      120.00            AA his\n");
      fprintf(fout,"11  4     40    70.000      120.00            AA his\n");
      fprintf(fout,"12  4     39    70.000      120.00            AA his\n");
      fprintf(fout,"13  4     39    70.000      120.00            AA his\n");
      fprintf(fout,"13  4     40    70.000      120.00            AA his\n");
      fprintf(fout,"11  4     13    70.000      120.00            AA his\n");
      fprintf(fout,"25  10    39    50.000      120.00            AA his\n");
      fprintf(fout,"25  10    40    50.000      120.00            AA his\n");
      fprintf(fout,"39  10    39    70.000      120.00            AA his\n");
      fprintf(fout,"39  10    40    70.000      120.00            AA his\n");
      fprintf(fout,"4   12    24    50.000      120.00            AA his\n");
      fprintf(fout,"4   12    40    70.000      120.00            AA his\n");
      fprintf(fout,"24  12    40    50.000      120.00            AA his\n");
      fprintf(fout,"4   13    24    50.000      120.00            AA his\n");
      fprintf(fout,"4   13    39    70.000      120.00            AA his\n");
      fprintf(fout,"14  13    24    50.000      120.00            AA trp\n");
      fprintf(fout,"14  13    39    70.000      108.70            AA trp\n");
      fprintf(fout,"24  13    39    50.000      120.00            AA his\n");
      fprintf(fout,"3   14    11    70.000      128.60            AA trp\n");
      fprintf(fout,"3   14    13    63.000      106.40            changed from 85.0  bsd on C6H6 nmodes; AA trp\n");
      fprintf(fout,"11  14    13    70.000      125.00            AA trp\n");
      fprintf(fout,"2   8     3     63.000      122.70            changed from 85.0  bsd on C6H6 nmodes; AA trp\n");
      fprintf(fout,"2   8     39    70.000      132.80            AA trp\n");
      fprintf(fout,"3   8     39    70.000      104.40            AA trp\n");
      fprintf(fout,"11  15    46    80.000      180.00            Junmei et al, 1999\n");
      fprintf(fout,"11  16    16    80.000      180.00            Junmei et al, 1999\n");
      fprintf(fout,"16  16    30    50.000      180.00            Junmei et al, 1999\n");
      fprintf(fout,"1   38    11    50.000      121.90            AA general\n");
      fprintf(fout,"1   38    18    50.000      120.00            AA general, gln, asn,changed based on NMA nmodes\n");
      fprintf(fout,"11  38    18    50.000      118.04            AA general,     changed based on NMA nmodes\n");
      fprintf(fout,"11  38    11    50.000      118.00            AA pro             (DETAR JACS 99,1232)\n");
      fprintf(fout,"18  38    18    35.000      120.00            ade,cyt,gua,gln,asn     **\n");
      fprintf(fout,"1   45    7     70.000      121.60             \n");
      fprintf(fout,"1   45    11    70.000      117.60             \n");
      fprintf(fout,"1   45    18    50.000      119.20            changed based on NMA nmodes\n");
      fprintf(fout,"3   45    6     70.000      105.40             \n");
      fprintf(fout,"3   45    11    70.000      125.80             \n");
      fprintf(fout,"3   45    18    50.000      125.80            for unmethylated n.a. bases,chngd bsd NMA nmodes\n");
      fprintf(fout,"6   45    11    70.000      128.80             \n");
      fprintf(fout,"6   45    18    50.000      128.80            for unmethylated n.a. bases,chngd bsd NMA nmodes\n");
      fprintf(fout,"7   45    11    70.000      121.20             \n");
      fprintf(fout,"7   45    18    50.000      121.20            for unmethylated n.a. bases,chngd bsd NMA nmodes\n");
      fprintf(fout,"2   42    18    50.000      120.00            \n");
      fprintf(fout,"2   42    11    50.000      123.20            AA arg\n");
      fprintf(fout,"11  42    18    50.000      118.40            AA arg\n");
      fprintf(fout,"18  42    18    35.000      120.00            \n");
      fprintf(fout,"11  43    18    50.000      109.50            AA lys,     changed based on NMA nmodes\n");
      fprintf(fout,"11  43    11    50.000      109.50            AA pro/nt\n");
      fprintf(fout,"18  43    18    35.000      109.50            AA lys, AA(end)\n");
      fprintf(fout,"11  44    18    50.000      109.50            neutral amines \n");
      fprintf(fout,"11  44    11    50.000      109.50            neutral amines \n");
      fprintf(fout,"18  44    18    35.000      109.50            neutral amines \n");
      fprintf(fout,"1   39    1     70.000      126.40             \n");
      fprintf(fout,"1   39    2     70.000      125.20             \n");
      fprintf(fout,"1   39    18    50.000      116.80            changed based on NMA nmodes\n");
      fprintf(fout,"2   39    18    50.000      118.00            changed based on NMA nmodes\n");
      fprintf(fout,"4   39    10    70.000      120.00            AA his\n");
      fprintf(fout,"4   39    18    50.000      120.00            AA his,    changed based on NMA nmodes\n");
      fprintf(fout,"10  39    13    70.000      120.00            AA his\n");
      fprintf(fout,"10  39    18    50.000      120.00            AA his,    changed based on NMA nmodes\n");
      fprintf(fout,"13  39    18    50.000      120.00            AA his,    changed based on NMA nmodes\n");
      fprintf(fout,"8   39    13    70.000      111.60            AA trp\n");
      fprintf(fout,"8   39    18    50.000      123.10            AA trp,    changed based on NMA nmodes\n");
      fprintf(fout,"3   40    6     70.000      103.80             \n");
      fprintf(fout,"4   40    10    70.000      117.00            AA his\n");
      fprintf(fout,"10  40    12    70.000      117.00            AA his\n");
      fprintf(fout,"1   41    2     70.000      120.50             \n");
      fprintf(fout,"2   41    3     70.000      112.20             \n");
      fprintf(fout,"2   41    9     70.000      118.60             \n");
      fprintf(fout,"3   41    9     70.000      111.00             \n");
      fprintf(fout,"1   50    26    50.000      113.00            (not used in tyr anymore)\n");
      fprintf(fout,"2   50    26    50.000      113.00            replacement in tyr\n");
      fprintf(fout,"11  50    26    55.000      108.50             \n");
      fprintf(fout,"26  50    52    45.000      108.50             \n");
      fprintf(fout,"1   51    11    60.000      117.00            Junmei et al, 1999\n");
      fprintf(fout,"7   51    11    60.000      117.00            Junmei et al, 1999\n");
      fprintf(fout,"11  51    11    60.000      109.50             \n");
      fprintf(fout,"11  51    52    100.000     120.50             \n");
      fprintf(fout,"52  51    52    100.000     120.50             \n");
      fprintf(fout,"48  52    50    45.000      108.23             \n");
      fprintf(fout,"48  52    48    140.000     119.90             \n");
      fprintf(fout,"48  52    51    100.000     108.23             \n");
      fprintf(fout,"50  52    51    45.000      102.60             \n");
      fprintf(fout,"51  52    51    45.000      102.60             \n");
      fprintf(fout,"11  53    11    62.000       98.90            AA met\n");
      fprintf(fout,"11  53    53    68.000      103.70            AA cyx             (SCHERAGA  JPC 79,1428)\n");
      fprintf(fout,"11  54    27    43.000       96.00            changed from 44.0 based on methanethiol nmodes\n");
      fprintf(fout,"27  54    27    35.000       92.07            AA cys\n");
      fprintf(fout,"End\n");
      fprintf(fout,"%s\n",dihedralAngleTitle);
      fprintf(fout,"0   1     1     0      4.0  14.500      180.00       2.0        Junmei et al, 1999\n");
      fprintf(fout,"0   1     2     0      4.0  14.500      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   1     3     0      4.0  12.000      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   1     7     0      4.0   8.700      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   1     11    0      6.0   0.000        0.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   1     38    0      4.0  10.000      180.00       2.0        AA,NMA\n");
      fprintf(fout,"0   1     45    0      4.0   5.800      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   1     39    0      4.0   5.400      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   1     41    0      2.0   8.000      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   1     47    0      4.0  11.200      180.00       2.0        Junmei et al, 1999\n");
      fprintf(fout,"0   1     50    0      2.0   4.600      180.00       2.0        Junmei et al, 1999\n");
      fprintf(fout,"0   1     51    0      2.0   5.400      180.00       2.0        Junmei et al, 1999\n");
      fprintf(fout,"0   2     2     0      4.0  14.500      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   2     3     0      4.0  14.000      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   2     7     0      4.0  10.200      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   2     8     0      4.0  14.500      180.00       2.0        reinterpolated 93'\n");
      fprintf(fout,"0   2     11    0      6.0   0.000        0.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   2     42    0      4.0   9.600      180.00       2.0        reinterpolated 93'\n");
      fprintf(fout,"0   2     39    0      4.0   6.000      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   2     41    0      2.0   9.600      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   2     50    0      2.0   1.800      180.00       2.0        Junmei et al, 99\n");
      fprintf(fout,"0   3     3     0      4.0  21.800      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   3     8     0      4.0  12.000      180.00       2.0        reinterpolated 93'\n");
      fprintf(fout,"0   3     45    0      4.0   6.600      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   3     40    0      2.0   5.100      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   3     41    0      2.0   8.300      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   4     11    0      6.0   0.000        0.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   4     12    0      4.0  20.600      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   4     13    0      4.0  21.500      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   4     39    0      4.0   5.600      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   4     40    0      2.0   4.800      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   5     5     0      4.0   4.000      180.00       2.0        Junmei et al, 1999\n");
      fprintf(fout,"0   5     11    0      6.0   0.000        0.00       2.0        Junmei et al, 1999\n");
      fprintf(fout,"0   5     7     0      4.0  26.600      180.00       2.0        Junmei et al, 1999\n");
      fprintf(fout,"0   6     45    0      4.0   6.800      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   6     40    0      2.0  20.000      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   7     7     0      4.0  26.600      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   7     11    0      6.0   0.000        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   7     45    0      4.0   7.400      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   7     51    0      2.0   2.100      180.00       2.0        Junmei et al, 1999\n");
      fprintf(fout,"0   8     39    0      4.0   6.100      180.00       2.0        reinterpolated 93'\n");
      fprintf(fout,"0   9     41    0      2.0  13.600      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    11    0      9.0   1.400        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    15    0      3.0   0.000        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"0   11    16    0      3.0   0.000        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"0   11    38    0      6.0   0.000        0.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    45    0      6.0   0.000        0.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    42    0      6.0   0.000        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    44    0      6.0   1.800        0.00       3.0        Junmei et al, 1999\n");
      fprintf(fout,"0   11    43    0      9.0   1.400        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    50    0      3.0   0.500        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    51    0      3.0   1.150        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    53    0      3.0   1.000        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    54    0      3.0   0.750        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   14    3     0      4.0   6.700      180.00       2.0        intrpol.bsd.onC6H6aa\n");
      fprintf(fout,"0   14    11    0      6.0   0.000        0.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   14    13    0      4.0  26.100      180.00       2.0        intrpol.bsd.on C6H6\n");
      fprintf(fout,"0   10    39    0      4.0   9.300      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   10    40    0      2.0  10.000      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   12    40    0      2.0   4.800      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   13    39    0      4.0   6.000      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   50    52    0      3.0   0.750        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   51    52    0      3.0   0.750        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"38  11    1     38     1.0   1.700      180.00      -1.0         \n");
      fprintf(fout,"38  11    1     38     1.0   2.000      180.00       2.0         \n");
      fprintf(fout,"1   38    11    1      1.0   0.850      180.00      -2.0         \n");
      fprintf(fout,"1   38    11    1      1.0   0.800        0.00       1.0         \n");
      fprintf(fout,"11  11    38    1      1.0   0.500      180.00      -4.0        phi,psi,parm94\n");
      fprintf(fout,"11  11    38    1      1.0   0.150      180.00      -3.0        phi,psi,parm94\n");
      fprintf(fout,"11  11    38    1      1.0   0.530        0.00       1.0        phi,psi,parm94\n");
      fprintf(fout,"11  11    1     38     1.0   0.100        0.00      -4.0        phi,psi,parm94\n");
      fprintf(fout,"11  11    1     38     1.0   0.070        0.00       2.0        phi,psi,parm94\n");
      fprintf(fout,"18  38    1     47     1.0   2.500      180.00      -2.0        JCC,7,(1986),230\n");
      fprintf(fout,"18  38    1     47     1.0   2.000        0.00       1.0        JCC,7,(1986),230\n");
      fprintf(fout,"11  53    53    11     1.0   3.500        0.00      -2.0        JCC,7,(1986),230\n");
      fprintf(fout,"11  53    53    11     1.0   0.600        0.00       3.0        JCC,7,(1986),230\n");
      fprintf(fout,"50  52    51    11     1.0   0.250        0.00      -3.0        JCC,7,(1986),230\n");
      fprintf(fout,"50  52    51    11     1.0   1.200        0.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"51  52    51    11     1.0   0.250        0.00      -3.0        JCC,7,(1986),230\n");
      fprintf(fout,"51  52    51    11     1.0   1.200        0.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"20  11    1     47     1.0   0.800        0.00      -1.0        Junmei et al, 1999\n");
      fprintf(fout,"20  11    1     47     1.0   0.080      180.00       3.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    1     47     1.0   0.800        0.00      -1.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    1     47     1.0   0.080      180.00       3.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    11    19     1.0   0.150        0.00       3.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    11    11     1.0   0.160        0.00       3.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    7     7      1.0   0.380      180.00      -3.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    7     7      1.0   1.150        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"26  50    11    11     1.0   0.160        0.00      -3.0        Junmei et al, 1999\n");
      fprintf(fout,"26  50    11    11     1.0   0.250        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"26  50    1     47     1.0   2.300      180.00      -2.0        Junmei et al, 1999\n");
      fprintf(fout,"26  50    1     47     1.0   1.900        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"7   7     1     47     1.0   2.175      180.00      -2.0        Junmei et al, 1999\n");
      fprintf(fout,"7   7     1     47     1.0   0.300        0.00       3.0        Junmei et al, 1999\n");
      fprintf(fout,"11  7     7     11     1.0   6.650      180.00      -2.0        Junmei et al, 1999\n");
      fprintf(fout,"11  7     7     11     1.0   1.900      180.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"11  11    11    11     1.0   0.180        0.00      -3.0        Junmei et al, 1999\n");
      fprintf(fout,"11  11    11    11     1.0   0.250      180.00      -2.0        Junmei et al, 1999\n");
      fprintf(fout,"11  11    11    11     1.0   0.200      180.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"11  11    44    11     1.0   0.300        0.00      -3.0        Junmei et al, 1999\n");
      fprintf(fout,"11  11    44    11     1.0   0.480      180.00       2.0        Junmei et al, 1999\n");
      fprintf(fout,"11  11    51    11     1.0   0.383        0.00      -3.0         \n");
      fprintf(fout,"11  11    51    11     1.0   0.100      180.00       2.0         \n");
      fprintf(fout,"11  11    51    1      1.0   0.383        0.00      -3.0        Junmei et al, 1999\n");
      fprintf(fout,"11  11    51    1      1.0   0.800      180.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"11  51    11    51     1.0   0.100        0.00      -3.0        Junmei et al, 1999\n");
      fprintf(fout,"11  51    11    51     1.0   0.850      180.00      -2.0        Junmei et al, 1999\n");
      fprintf(fout,"11  51    11    51     1.0   1.350      180.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"11  51    11    45     1.0   0.383        0.00      -3.0        parm98.dat, TC,PC,PAK\n");
      fprintf(fout,"11  51    11    45     1.0   0.650        0.00       2.0        parm98.dat, TC,PC,PAK\n");
      fprintf(fout,"11  16    16    30     1.0   0.000        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"47  1     51    11     1.0   2.700      180.00      -2.0        Junmei et al, 1999\n");
      fprintf(fout,"47  1     51    11     1.0   1.400      180.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"51  11    45    6      1.0   0.000        0.00      -2.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"51  11    45    6      1.0   2.500        0.00       1.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"51  11    45    7      1.0   0.000        0.00      -2.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"51  11    45    7      1.0   2.500        0.00       1.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"51  11    11    51     1.0   0.144        0.00      -3.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"51  11    11    51     1.0   1.175        0.00       2.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"51  11    11    50     1.0   0.144        0.00      -3.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"51  11    11    50     1.0   1.175        0.00       2.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"50  11    11    50     1.0   0.144        0.00      -3.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"50  11    11    50     1.0   1.175        0.00       2.0        parm98, TC,PC,PAK\n");
      fprintf(fout,"31  11    11    31     1.0   1.200      180.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"32  11    11    32     1.0   0.450      180.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"33  11    11    33     1.0   0.000      180.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"20  11    11    51     1.0   0.250        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"20  11    11    50     1.0   0.250        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"20  11    11    31     1.0   0.190        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"20  11    11    32     1.0   0.250        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"20  11    11    33     1.0   0.550        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    11    51     1.0   0.250        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    11    50     1.0   0.250        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    11    31     1.0   0.190        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    11    32     1.0   0.250        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"19  11    11    33     1.0   0.550        0.00       1.0        Junmei et al, 1999\n");
      fprintf(fout,"End\n");
      fprintf(fout,"%s\n",improperTorsionTitle);
      fprintf(fout,"0   0     1     47    10.500      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   48    1     48    10.500      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   0     38    18     1.000      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   0     42    18     1.000      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   0     39    18     1.000      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   42    2     42    10.500      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   11    38    11     1.000      180.00       2.0        JCC,7,(1986),230\n");
      fprintf(fout,"0   0     2     23     1.100      180.00       2.0        bsd.on C6H6 nmodes\n");
      fprintf(fout,"0   0     13    24     1.100      180.00       2.0         \n");
      fprintf(fout,"0   0     10    25     1.100      180.00       2.0         \n");
      fprintf(fout,"0   0     12    24     1.100      180.00       2.0         \n");
      fprintf(fout,"0   0     9     25     1.100      180.00       2.0         \n");
      fprintf(fout,"0   0     6     25     1.100      180.00       2.0         \n");
      fprintf(fout,"0   0     7     24     1.100      180.00       2.0         \n");
      fprintf(fout,"0   0     7     23     1.100      180.00       2.0         \n");
      fprintf(fout,"0   0     2     24     1.100      180.00       2.0        bsd.on C6H6 nmodes \n");
      fprintf(fout,"0   0     2     25     1.100      180.00       2.0        bsd.on C6H6 nmodes\n");
      fprintf(fout,"6   3     45    11     1.000      180.00       2.0         \n");
      fprintf(fout,"7   1     45    11     1.000      180.00       2.0        dac guess, 9/94\n");
      fprintf(fout,"7   1     7     11     1.100      180.00       2.0         \n");
      fprintf(fout,"11  47    1     50    10.500      180.00       2.0         \n");
      fprintf(fout,"39  12    4     11     1.100      180.00       2.0         \n");
      fprintf(fout,"40  13    4     11     1.100      180.00       2.0         \n");
      fprintf(fout,"39  13    4     11     1.100      180.00       2.0         \n");
      fprintf(fout,"13  3     14    11     1.100      180.00       2.0         \n");
      fprintf(fout,"2   2     2     11     1.100      180.00       2.0         \n");
      fprintf(fout,"1   7     7     11     1.100      180.00       2.0        dac guess, 9/94\n");
      fprintf(fout,"41  7     2     42     1.100      180.00       2.0        dac guess, 9/94\n");
      fprintf(fout,"3   41    2     42     1.100      180.00       2.0        dac, 10/94\n");
      fprintf(fout,"39  41    2     42     1.100      180.00       2.0        dac, 10/94\n");
      fprintf(fout,"2   2     1     50     1.100      180.00       2.0        (not used in tyr!)\n");
      fprintf(fout,"2   2     2     50     1.100      180.00       2.0        in tyr\n");
      fprintf(fout,"25  47    1     50     1.100      180.00       2.0        Junmei et al.1999\n");
      fprintf(fout,"25  47    1     51     1.100      180.00       2.0        \n");
      fprintf(fout,"7   11    7     23     1.100      180.00       2.0        Junmei et al.1999\n");
      fprintf(fout,"2   2     2     33     1.100      180.00       2.0        Junmei et al.1999\n");
      fprintf(fout,"7   24    1     47     1.100      180.00       2.0        Junmei et al.1999\n");
      fprintf(fout,"1   11    38    18     1.100      180.00       2.0        Junmei et al.1999\n");
      fprintf(fout,"1   11    38    47     1.100      180.00       2.0        Junmei et al.1999\n");
      fprintf(fout,"End\n");
      fprintf(fout,"%s\n",hydrogenBondedTitle);
      fprintf(fout,"18  40      7557.0      2385.0           \n");
      fprintf(fout,"18  41     10238.0      3071.0           \n");
      fprintf(fout,"18  47      7557.0      2385.0           \n");
      fprintf(fout,"18  48      4019.0      1409.0           \n");
      fprintf(fout,"18  50      7557.0      2385.0           \n");
      fprintf(fout,"18  53    265720.0     35429.0           \n");
      fprintf(fout,"18  54    265720.0     35429.0           \n");
      fprintf(fout,"26  40      7557.0      2385.0           \n");
      fprintf(fout,"26  47      7557.0      2385.0           \n");
      fprintf(fout,"26  48      4019.0      1409.0           \n");
      fprintf(fout,"26  50      7557.0      2385.0           \n");
      fprintf(fout,"26  53    265720.0     35429.0           \n");
      fprintf(fout,"26  54    265720.0     35429.0           \n");
      fprintf(fout,"27  40     14184.0      3082.0           \n");
      fprintf(fout,"27  47     14184.0      3082.0           \n");
      fprintf(fout,"27  48      4019.0      1409.0           \n");
      fprintf(fout,"27  50     14184.0      3082.0           \n");
      fprintf(fout,"27  53    265720.0     35429.0           \n");
      fprintf(fout,"27  54    265720.0     35429.0           \n");
      fprintf(fout,"21  40      4019.0      1409.0           \n");
      fprintf(fout,"21  47     10238.0      3071.0           \n");
      fprintf(fout,"21  48      4019.0      1409.0           \n");
      fprintf(fout,"21  50      4019.0      1409.0           \n");
      fprintf(fout,"21  53      7557.0      2385.0           \n");
      fprintf(fout,"21  54      7557.0      2385.0           \n");
      fprintf(fout,"22  40      4019.0      1409.0           \n");
      fprintf(fout,"22  47      4019.0      1409.0           \n");
      fprintf(fout,"22  48      4019.0      1409.0           \n");
      fprintf(fout,"22  50      4019.0      1409.0           \n");
      fprintf(fout,"22  53      7557.0      2385.0           \n");
      fprintf(fout,"22  54      7557.0      2385.0           \n");
      fprintf(fout,"End\n");
      fprintf(fout,"%s\n",nonBondedTitle);
      fprintf(fout,"18    0.6000      0.0157          Ferguson base pair geom.\n");
      fprintf(fout,"26    0.0000      0.0000          OPLS Jorgensen, JACS,110,(1988),1657\n");
      fprintf(fout,"27    0.6000      0.0157          W. Cornell CH3SH --> CH3OH FEP\n");
      fprintf(fout,"19    1.4870      0.0157          OPLS\n");
      fprintf(fout,"20    1.3870      0.0157          Veenstra et al JCC,8,(1992),963 \n");
      fprintf(fout,"21    1.2870      0.0157          Veenstra et al JCC,8,(1992),963 \n");
      fprintf(fout,"22    1.1870      0.0157          Veenstra et al JCC,8,(1992),963 \n");
      fprintf(fout,"29    1.1000      0.0157          Veenstra et al JCC,8,(1992),963\n");
      fprintf(fout,"23    1.4590      0.0150          Spellmeyer \n");
      fprintf(fout,"24    1.4090      0.0150          Spellmeyer, one electrowithdr. neighbor\n");
      fprintf(fout,"25    1.3590      0.0150          Spellmeyer, two electrowithdr. neighbor\n");
      fprintf(fout,"28    0.0000      0.0000          TIP3P water model\n");
      fprintf(fout,"30    1.4590      0.0150          H bonded to sp C (Howard et al JCC 16)\n");
      fprintf(fout,"47    1.6612      0.2100          OPLS\n");
      fprintf(fout,"48    1.6612      0.2100          OPLS\n");
      fprintf(fout,"49    1.7683      0.1520          TIP3P water model\n");
      fprintf(fout,"50    1.7210      0.2104          OPLS \n");
      fprintf(fout,"51    1.6837      0.1700          OPLS ether\n");
      fprintf(fout,"14    1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"2     1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"3     1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"4     1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"5     1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"6     1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"7     1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"8     1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"9     1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"10    1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"12    1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"13    1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"15    1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"16    1.9080      0.0860          Spellmeyer\n");
      fprintf(fout,"11    1.9080      0.1094          Spellmeyer\n");
      fprintf(fout,"1     1.9080      0.0860          OPLS\n");
      fprintf(fout,"38    1.8240      0.1700          OPLS\n");
      fprintf(fout,"39    1.8240      0.1700          OPLS\n");
      fprintf(fout,"42    1.8240      0.1700          OPLS\n");
      fprintf(fout,"45    1.8240      0.1700          OPLS\n");
      fprintf(fout,"41    1.8240      0.1700          OPLS\n");
      fprintf(fout,"40    1.8240      0.1700          OPLS\n");
      fprintf(fout,"43    1.8240      0.1700          OPLS\n");
      fprintf(fout,"44    1.8240      0.1700          OPLS\n");
      fprintf(fout,"46    1.8240      0.1700          OPLS\n");
      fprintf(fout,"46    1.8240      0.1700          N in nitrile\n");
      fprintf(fout,"38    1.8240      0.1700          N in nitrile\n");
      fprintf(fout,"39    1.8240      0.1700          N in nitrile\n");
      fprintf(fout,"42    1.8240      0.1700          N in nitrile\n");
      fprintf(fout,"45    1.8240      0.1700          N in nitrile\n");
      fprintf(fout,"41    1.8240      0.1700          N in nitrile\n");
      fprintf(fout,"40    1.8240      0.1700          N in nitrile\n");
      fprintf(fout,"43    1.8240      0.1700          N in nitrile\n");
      fprintf(fout,"44    1.8240      0.1700          N in nitrile\n");
      fprintf(fout,"53    2.0000      0.2500          W. Cornell CH3SH and CH3SCH3 FEP's\n");
      fprintf(fout,"54    2.0000      0.2500          W. Cornell CH3SH and CH3SCH3 FEP's\n");
      fprintf(fout,"52    2.1000      0.2000          JCC,7,(1986),230; \n");
      fprintf(fout,"35    2.4700      0.1000          Cl- Smith & Dang, JCP 1994,100:5,3757\n");
      fprintf(fout,"57    1.1370      0.0183          Li+ Aqvist JPC 1990,94,8021. (adapted)\n");
      fprintf(fout,"58    1.8680      0.0028          Na+ Aqvist JPC 1990,94,8021. (adapted)\n");
      fprintf(fout,"59    1.8680      0.0028          Na+ Aqvist JPC 1990,94,8021. (adapted)\n");
      fprintf(fout,"60    2.6580      0.0003          K+  Aqvist JPC 1990,94,8021. (adapted)\n");
      fprintf(fout,"61    2.9560      0.0002          Rb+ Aqvist JPC 1990,94,8021. (adapted)\n");
      fprintf(fout,"62    3.3950      0.0001          Cs+ Aqvist JPC 1990,94,8021. (adapted)\n");
      fprintf(fout,"37    0.7926      0.8947          Mg2+ Aqvist JPC 1990,94,8021.(adapted)\n");
      fprintf(fout,"17    1.7131      0.4598          Ca2+ Aqvist JPC 1990,94,8021.(adapted)\n");
      fprintf(fout,"63    1.1000      0.0125          Zn2+, Merz,PAK, JACS,113,8262,(1991) \n");
      fprintf(fout,"31    1.7500      0.0610          Gough et al. JCC 13,(1992),963.\n");
      fprintf(fout,"32    1.9480      0.2650          Fox, JPCB,102,8070,(98),flex.mdl CHCl3\n");
      fprintf(fout,"33    2.2200      0.3200          Junmei(?)\n");
      fprintf(fout,"34    2.3500      0.4000          JCC,7,(1986),230;  \n");
      fprintf(fout,"36    5.0000      0.1000          solvated ion for vacuum approximation\n");
      fprintf(fout,"End\n");
      fprintf(fout,"%s\n",pairWiseTitle);
      fprintf(fout,"64  64    10000.0     1.584 100.0 0.0   0.0   2.168\n");
      fprintf(fout,"End\n");
      fclose(fout);
      return TRUE;
}

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