Br  C   CT   109.00000   75.00000     wlj
Br  C   O    119.00000   75.00000     wlj
Br  CA  CA   120.00000   75.00000     wlj
Br  CM  CM   120.00000   75.00000     wlj
Br  CM  HC   114.00000   60.00000     wlj
Br  CT  Br   111.70000   78.00000     wlj
Br  CT  C    109.80000   69.00000     wlj
Br  CT  CA   110.00000   69.00000     wlj
Br  CT  CT   110.00000   69.00000     wlj
Br  CT  HC   107.60000   51.00000     wlj
Br  Si  CT   110.50000   35.00000     wlj
C   C   CT   117.20000   80.00000     (JP 1-6-91)  SKF8
C   C   N    116.60000   70.00000     (JP 1-5-91) SKF8
C   C   O    121.40000   80.00000     ketone (JP 1-5-91) SKF8
C   C2  C2   112.40000   63.00000     GLU
C   C2  CH   112.40000   63.00000     ASP
C   C2  N    110.30000   80.00000     GLY   WORK DONE ON 6/23/82
C   C2  NT   111.20000   80.00000     GLY   JCP 76, 1439
C   C=  CM   118.70000   70.00000     wlj
C   CA  CA   120.00000   85.00000     TYR(OL)
C   CA  CT   119.70000   70.00000     wlj
C   CA  HA   120.00000   35.00000
C   CB  CB   119.20000   85.00000     GUA
C   CB  CW   130.00000   70.00000     wj
C   CB  NB   130.00000   70.00000     GUA
C   CD  CD   120.00000   85.00000     TYR(OL)
C   CH  C2   111.10000   63.00000     AA
C   CH  C3   111.10000   63.00000     ALA
C   CH  CH   111.10000   63.00000     ILE
C   CH  N    110.10000   63.00000     AA     WORK DONE ON 6/23/82
C   CH  NT   109.70000   80.00000     AA
C   CJ  CJ   120.70000   85.00000     URA
C   CM  C3   119.70000   85.00000     THY
C   CM  CJ   120.70000   85.00000     THY
C   CM  CM   120.70000   85.00000
C   CM  CT   119.70000   70.00000
C   CM  CY   119.70000   70.00000     hept,                   copy from C -CM-CT      rcr HIVRT
C   CM  F    121.50000   80.00000     wlj
C   CM  HC   119.70000   35.00000
C   CS  CW   130.00000   70.00000     wj
C   CT  C    111.10000   63.00000     lac,                    copy from C -CT-CT      rcr HIVRT
C   CT  C2   111.10000   63.00000     Added DSM (from C3-CT-C )
C   CT  C3   109.50000   63.00000     from CA-CT-CT
C   CT  CA   112.00000   63.00000     wlj
C   CT  CT   111.10000   63.00000     AA
C   CT  Cl   109.80000   69.00000     wlj
C   CT  F    109.50000   50.00000     bhap,                   copy from CT-CT-F       rcr HIVRT
C   CT  HC   109.50000   35.00000
C   CT  N    110.10000   63.00000     AA     WORK DONE ON 6/23/82
C   CT  N$   113.00000   80.00000     "
C   CT  N3   111.20000   80.00000     Amino terminal residues
C   CT  NC   110.10000   63.00000     wj
C   CT  NT   111.20000   80.00000     wlj
C   CT  OS   109.50000   50.00000     lac,                    copy from CT-CT-OS      rcr HIVRT
C   CW  CS   120.00000   85.00000     bhap,                   copy from C -CA-CA      rcr HIVRT
C   CW  NA   120.00000   85.00000     bhap,                   copy from C -CA-CA      rcr HIVRT
C   N   C    126.40000   70.00000     wlj
C   N   C2   121.90000   50.00000     PRO(OL)
C   N   C3   121.90000   50.00000     TEST!!!!!!!!
C   N   CA   121.90000   50.00000     wlj
C   N   CH   121.90000   50.00000     AA(OL)
C   N   CQ   125.20000   70.00000     wj
C   N   CT   121.90000   50.00000
C   N   CY   128.00000   55.00000     "
C   N   H    119.80000   35.00000     AA(OL)
C   N   H2   120.00000   35.00000     GLN,ASN                 **
C   N   OH   115.70000   46.00000     wlj
C   N   Zn   126.00000   20.00000     Merz, JACS 113, 8262 (1991)
C   N*  CH   117.60000   70.00000     URA,CYT
C   N*  CJ   121.60000   70.00000     URA,CYT
C   N*  CM   121.60000   70.00000
C   N*  CO   117.60000   70.00000     jtr 12/11/01
C   N*  CT   117.60000   70.00000
C   N*  H    119.20000   35.00000
C   NA  C    126.40000   70.00000     URA
C   NA  CA   125.20000   70.00000     GUA
C   NA  CM   121.60000   70.00000     copy from above for CytH+ (jtr 5-14-91)
C   NA  H    116.80000   35.00000     GUA,URA(2)
C   NC  CA   120.50000   70.00000     CYT
C   NM  CT   121.90000   50.00000
C   NT  CA   112.00000   63.00000     nev,                    copy from CA-CT-C       rcr HIVRT
C   NT  CT   111.10000   63.00000     bhap,                   copy from C -CT-CT      rcr HIVRT
C   OH  HO   113.00000   35.00000     TYR(PHENOL)     HARMONY MEOH
C   OS  C2   116.90000   83.00000
C   OS  C3   116.90000   83.00000
C   OS  CA   116.90000   83.00000     wlj
C   OS  CH   116.90000   83.00000     from FK506 C -OS-CZ for SKF8
C   OS  CT   116.90000   83.00000     "
C!  C!  CA   120.00000   63.00000     wlj
C!  C!  NC   124.00000   70.00000     wlj   "     "    "     "
C!  CA  CA   120.00000   63.00000     wlj
C!  CA  HA   120.00000   35.00000     wlj
C!  CA  NC   124.00000   70.00000     wlj   "     "    "     "
C!  CS  CS   127.50000   70.00000     "
C!  CS  CW   125.70000   70.00000     "
C!  CW  CS   132.10000   70.00000     "
C!  CW  NA   121.60000   70.00000     wlj
C!  CW  OS   121.60000   70.00000     wlj
C!  NC  CA   117.00000   70.00000     wlj   "     "    "     "
C$  CY  CY    85.00000   63.00000     "
C$  CY  HC   110.00000   37.50000     "
C$  CY  N    117.00000   70.00000     "
C$  N$  CT   127.00000   55.00000     "
C$  N$  CY    94.00000   50.00000     "
C*  C2  CH   115.60000   63.00000     TRP(OL)
C*  CB  CA   134.90000   85.00000     TRP(OL)
C*  CB  CC   108.80000   85.00000     TRP(OL)
C*  CB  CD   134.90000   85.00000     TRP(OL)
C*  CB  CN   108.80000   85.00000     TRP(OL)
C*  CC  NA   108.70000   70.00000     TRP(OL)
C*  CG  NA   108.70000   70.00000     TRP(OL)
C*  CT  CT   115.60000   63.00000     TRP(OL)
C*  CT  HC   109.50000   35.00000
C*  CW  HA   120.00000   35.00000
C*  CW  NA   108.70000   70.00000     TRP(OL)
C+  CT  CT   105.00000   63.00000     wlj
C+  CT  HC   105.00000   35.00000     wlj
C2  C   N    116.60000   70.00000     GLY             GELIN
C2  C   O    120.40000   80.00000     ASN(OL)         GELIN
C2  C   O2   117.00000   70.00000     GLU(OL)          SCH JPC 79,2379
C2  C*  CB   128.60000   70.00000     TRP(OL)
C2  C*  CC   125.00000   70.00000     TRP(OL)
C2  C*  CG   125.00000   70.00000     TRP(OL)
C2  C*  CW   125.00000   70.00000     TRP(OL)
C2  C2  C2   112.40000   63.00000     PRO,LYS
C2  C2  C3   112.40000   63.00000     alkanes
C2  C2  CA   112.40000   63.00000     from C2-C2-C3 alkanes for SKF8
C2  C2  CH   112.40000   63.00000     MET
C2  C2  CO   112.40000   63.00000     "
C2  C2  F    109.50000   50.00000
C2  C2  N    111.20000   80.00000     PRO   JCP 76, 1439
C2  C2  N2   111.20000   80.00000     ARG   JCP 76, 1439
C2  C2  N3   111.20000   80.00000     LYS(OL)   JCP 76, 1439
C2  C2  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
C2  C2  OH   109.50000   80.00000     alcohols
C2  C2  OS   109.50000   80.00000     THF fit
C2  C2  S    114.70000   50.00000     MET            SCHERAGA  JPC 79,1428
C2  C7  C2   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C7  C3   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C7  C7   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C7  C8   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C7  C9   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C7  CH   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C7  CT   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C8  C2   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C8  C3   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C8  C8   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C8  C9   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C8  CH   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  C8  CT   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C2  CA  CA   120.00000   70.00000     PHE(OL)
C2  CA  CB   128.60000   70.00000     TRP(OL)
C2  CA  CD   120.00000   70.00000     PHE(OL)
C2  CC  CF   131.90000   70.00000     HIS(OL)
C2  CC  CG   129.05000   70.00000     HIS(OL)
C2  CC  CV   131.90000   70.00000     HIS(OL)
C2  CC  CW   129.05000   70.00000     HIS(OL)
C2  CC  NA   122.20000   70.00000     HIS(OL)
C2  CC  NB   121.05000   70.00000     HIS(OL)
C2  CD  CD   120.00000   70.00000     PHE(OL)
C2  CH  C2   112.40000   63.00000     alkanes
C2  CH  C3   112.40000   63.00000     alkanes
C2  CH  CA   112.40000   63.00000     from C2-CH-C3 alkanes for SKF8
C2  CH  CH   111.50000   63.00000     SUG,ILE
C2  CH  N    109.70000   80.00000     ALA    JACS 94, 2657
C2  CH  N*   109.50000   80.00000     SUG
C2  CH  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
C2  CH  OH   109.50000   80.00000     alcohols
C2  CH  OS   109.50000   80.00000     SUG
C2  CO  OS   109.50000   80.00000     "
C2  CS  CC   125.00000   70.00000
C2  CS  CG   125.00000   70.00000
C2  CS  CW   125.00000   70.00000
C2  CT  C2   109.50000   40.00000
C2  CT  C3   109.50000   40.00000
C2  CT  CA   114.00000   63.00000     "
C2  CT  HC   109.50000   35.00000     Added DSM (from C -CT-HC)
C2  CT  N    109.70000   80.00000     Added DSM (from N -CT-C3)
C2  CT  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
C2  N   C3   121.90000   50.00000
C2  N   CH   118.00000   50.00000     PRO(OL)         DETAR JACS 99,1232
C2  N   H    118.40000   38.00000     AA(OL)
C2  N2  CA   123.20000   50.00000     ARG(OL)
C2  N2  H2   118.40000   35.00000     ARG(OL)
C2  N2  H3   118.40000   35.00000     ARG(OL)
C2  N3  H3   109.50000   35.00000     LYS
C2  NT  C2   107.20000   51.80000     "
C2  NT  C3   107.20000   51.80000     "
C2  NT  CH   107.20000   51.80000     "
C2  NT  CT   107.20000   51.80000     "
C2  NT  H    108.10000   43.20000     wlj MM3 based
C2  OH  HO   108.50000   55.00000     SUG,SER(OL,mod)
C2  OS  C2   111.80000  100.00000     DME based
C2  OS  C3   111.80000  100.00000     DME based
C2  OS  CA   111.80000  100.00000     AMBER(MMOD) 9/9/91
C2  OS  CO   113.00000  100.00000     "
C2  OS  HO   108.50000   55.00000     SUG
C2  OS  P    120.50000  100.00000     SUG(OL)
C2  S   C3    98.90000   62.00000     MET(OL)
C2  S   LP    96.70000  150.00000
C2  S   S    103.70000   68.00000     CYX(OL)        SCHERAGA  JPC 79,1428
C2  SH  HS    96.00000   44.00000     CYS(OL)
C2  SH  LP    96.70000  150.00000
C3  C   N    116.60000   70.00000     ACET(OL)        BENEDETTI
C3  C   O    120.40000   80.00000     ACET(OL)
C3  C   O2   117.00000   70.00000     GLU(OL)          SCH JPC 79,2379
C3  C2  C3   112.40000   63.00000     alkanes
C3  C2  CH   112.40000   63.00000     ILE
C3  C2  CO   112.40000   63.00000     "
C3  C2  CT   112.40000   63.00000     from C3-C2-CH ILE, alkanes for SKF8
C3  C2  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
C3  C2  OH   109.50000   80.00000     alcohols
C3  C2  OS   109.50000   80.00000     MEE
C3  C7  C3   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C7  C7   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C7  C8   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C7  C9   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C7  CH   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C7  CT   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C8  C3   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C8  C8   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C8  C9   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C8  CH   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  C8  CT   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C3  CH  C3   111.50000   63.00000     VAL
C3  CH  CH   111.50000   63.00000     ILE
C3  CH  N    109.50000   80.00000     **
C3  CH  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
C3  CH  OH   109.50000   80.00000     THR
C3  CH  OS   109.50000   80.00000     wlj - guess
C3  CM  CJ   119.70000   85.00000     THY
C3  CO  C3   109.50000   40.00000     "
C3  CO  OS   109.50000   80.00000     "
C3  CT  C3   109.50000   40.00000
C3  CT  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
C3  N   H    118.40000   38.00000     TEST!!!!!!!
C3  N*  CB   125.80000   70.00000     9 methylated guan,aden
C3  N*  CE   128.80000   70.00000     Methylated purines
C3  N*  CK   128.80000   70.00000
C3  N2  CA   123.20000   50.00000     ARG(OL)
C3  N2  H2   118.40000   35.00000     ARG(OL)
C3  N3  H3   109.50000   35.00000
C3  NT  C3   107.20000   51.80000     "
C3  NT  CH   107.20000   51.80000     "
C3  NT  CT   107.20000   51.80000     "
C3  NT  H    108.10000   43.20000     wlj MM3 based
C3  OH  HO   108.50000   55.00000     SUG,SER(OL,mod)
C3  OS  CO   113.00000  100.00000     "
C3  OS  P    120.50000  100.00000     DMPhos based
C3  S   LP    96.70000  150.00000
C3  S   S    103.70000   68.00000     CYX(OL)        SCHERAGA  JPC 79,1428
C3  SH  HS    96.00000   44.00000     CYS(OL)
C3  SH  LP    96.70000  150.00000
C3  SY  C8    98.90000   62.00000
C7  C7  C7   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C7  C7  C8   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C7  C7  C9   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C7  C7  CH   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C7  C7  CT   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C7  C8  C8   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C7  C8  C9   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C8  C7  C8   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C8  C7  C9   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C8  C7  CH   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C8  C7  CT   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C8  C8  C8   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C8  C8  C9   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C8  C8  CH   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C8  C8  CT   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C9  C7  CH   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C9  C7  CT   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C9  C8  CH   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C9  C8  CT   118.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
C9  C8  SY   118.00000   70.00000
C=  C   CT   116.00000   70.00000     wlj
C=  C   HC   116.00000   80.00000     wlj
C=  C   O    124.00000   80.00000     wlj
C=  C=  CM   124.00000   70.00000     wlj
C=  C=  CT   124.00000   70.00000     wlj
C=  C=  CW   106.00000   35.00000     wlj
C=  C=  HC   120.00000   35.00000     wlj
C=  CM  CT   124.00000   70.00000     mwm
C=  CM  HC   120.00000   35.00000     wlj
C=  CM  OH   123.00000   70.00000     wlj
C=  CM  OS   123.00000   70.00000     wlj
C=  CT  HC   109.50000   35.00000     wlj
C=  CW  HA   130.70000   35.00000     wlj
C=  CW  OS   110.00000   70.00000     wlj  furan
CA  C   CA   120.00000   85.00000     TYR(OL)         GELIN
CA  C   CT   116.00000   70.00000     wlj
CA  C   HC   115.00000   35.00000     wlj
CA  C   N    115.50000   70.00000     wlj 8/97 benzamide
CA  C   O    120.40000   80.00000     wlj
CA  C   O2   117.00000   70.00000     GLU(OL)     SCH JPC 79,2379
CA  C   OH   120.00000   70.00000     TYR(OL)        GELIN
CA  C   OS   111.40000   81.00000     wlj
CA  C!  CA   120.00000   63.00000     wlj
CA  C!  CR   120.00000   63.00000     wlj
CA  C!  CS   120.00000   63.00000     wlj
CA  C!  CU   120.00000   63.00000     wlj
CA  C!  CV   120.00000   63.00000     wlj
CA  C!  CW   120.00000   63.00000     wlj
CA  C!  NC   124.00000   70.00000     wlj   "     "    "     "
CA  C2  CH   114.00000   63.00000     PHE(OL)         SCH JPC  79,2379
CA  CA  CA   120.00000   63.00000     PHE(OL)
CA  CA  CB   120.00000   63.00000     TRP(OL)
CA  CA  CC   120.00000   85.00000     Added DSM (from CA-CA-CA)
CA  CA  CH   120.00000   70.00000     from C2-CA-CA PHE(OL) for SKF8
CA  CA  CM   124.00000   70.00000     wlj/mp
CA  CA  CN   120.00000   85.00000     TRP(OL)
CA  CA  CT   120.00000   70.00000     PHE(OL)
CA  CA  CW   107.40000   70.00000     wlj  1/97 based on pyrrole
CA  CA  CZ   120.00000   70.00000     wlj
CA  CA  Cl   120.00000   75.00000     wlj
CA  CA  DM    90.00000   35.00000     dummy
CA  CA  F    120.00000   80.00000     wlj
CA  CA  HA   120.00000   35.00000
CA  CA  I    120.00000   75.00000     wlj
CA  CA  N    120.00000   70.00000     Added DSM (from CA-CA-NA)
CA  CA  N2   120.10000   70.00000     wlj
CA  CA  N3   120.10000   70.00000     wlj    anilinium
CA  CA  NA   108.70000   70.00000     TRP(OL)
CA  CA  NB   108.70000   70.00000     Added DSM (from CA-CA-NA)
CA  CA  NC   124.00000   70.00000     wlj   "     "    "     "
CA  CA  NO   120.00000   85.00000     wlj  nitro
CA  CA  NT   120.10000   70.00000     wlj/rr anilines
CA  CA  NZ   120.00000   80.00000     wlj  10/04   "
CA  CA  OH   120.00000   70.00000
CA  CA  OS   120.00000   70.00000     wlj
CA  CA  P    119.40000   85.00000
CA  CA  S    119.40000   85.00000     thioanisole             copy from SY-CA-CA      rcr HIVRT
CA  CA  SH   120.00000   70.00000     wlj
CA  CA  SY   119.40000   85.00000
CA  CB  CA   134.90000   85.00000     TRP(OL)
CA  CB  CB   117.30000   85.00000     ADE
CA  CB  CC   108.80000   85.00000     TRP(OL)
CA  CB  CN   116.20000   85.00000     TRP
CA  CB  CS   134.90000   85.00000
CA  CB  CT   120.00000   70.00000     Added DSM (from CA-CA-CT)
CA  CB  NB   132.40000   70.00000     ADE
CA  CC  CB   122.70000   85.00000     TRP
CA  CC  NA   132.80000   70.00000     TRP(OL)
CA  CD  CD   120.00000   85.00000     PHE
CA  CH  OS   109.50000   80.00000     SUG from AMBER/BOSS for SKF8
CA  CJ  CJ   117.00000   85.00000     CYT
CA  CM  CM   117.00000   85.00000
CA  CM  CT   119.70000   85.00000     wlj/mp
CA  CM  HC   123.30000   35.00000
CA  CN  CB   122.70000   85.00000     TRP
CA  CN  NA   132.80000   70.00000     TRP(OL)
CA  CT  CA   109.50000   40.00000     "
CA  CT  CM   109.50000   40.00000     hept,                   copy from CA-CT-CA      rcr HIVRT
CA  CT  CT   114.00000   63.00000     PHE(OL)         SCH JPC  79,2379
CA  CT  F    109.50000   50.00000     wlj
CA  CT  HC   109.50000   35.00000
CA  CT  NA   111.20000   80.00000     wlj
CA  CT  NT   111.20000   80.00000     wlj
CA  CT  OH   109.50000   50.00000     wlj
CA  CT  OS   109.50000   50.00000
CA  CT  P    109.50000   43.00000     "
CA  CT  S    114.70000   50.00000     wlj
CA  CU  HA   128.60000   35.00000     "
CA  CV  NB   111.00000   70.00000     wlj
CA  CW  CS   132.10000   70.00000     "
CA  CW  HA   130.70000   35.00000     wlj
CA  CW  NA   121.60000   70.00000     wlj
CA  CZ  CZ   180.00000  160.00000     wlj
CA  CZ  NZ   180.00000  150.00000     wlj
CA  N   CT   118.00000   50.00000     wj
CA  N   H    119.80000   35.00000     Added DSM (from C -N -H)
CA  N2  CT   123.20000   50.00000     ARG(OL)
CA  N2  H    120.00000   35.00000     ARG(OL)
CA  N2  H2   120.00000   35.00000     ADE,CYT,GUA,ARG
CA  N2  H3   120.00000   35.00000     ADE,CYT,GUA,ARG
CA  N3  CT   114.00000   55.00000     wlj
CA  N3  H3   109.50000   35.00000     wlj anilinium
CA  NA  CA   125.20000   70.00000     Added DSM (from C -NA-CA)
CA  NA  CC   111.60000   70.00000     TRP(OL)
CA  NA  CK   109.80000   70.00000     wlj
CA  NA  H    118.00000   35.00000     GUA
CA  NA  NB   118.40000   70.00000     "
CA  NB  CA   125.20000   70.00000     Added DSM (from C -NA-CA)
CA  NC  CA   117.00000   70.00000     wlj   "     "    "     "
CA  NC  CB   112.20000   70.00000     GUA
CA  NC  CI   118.60000   70.00000     ADE
CA  NC  CQ   118.60000   70.00000
CA  NC  CT   118.00000   50.00000     wj
CA  NC  NC   117.00000   70.00000     wlj  pyridazine
CA  NO  ON   117.50000   80.00000     wlj  nitro
CA  NT  CA   109.50000   40.00000     nev,                    copy from CA-CT-CA      rcr HIVRT
CA  NT  CT   109.50000   50.00000     "
CA  NT  CY   109.50000   50.00000     nev,                    copy from CA-NT-CT      rcr HIVRT
CA  NT  H    111.00000   35.00000     wlj/rr anilines
CA  NT  SY   108.60000   50.00000     nev,                    copy from CT-CT-SY      rcr HIVRT
CA  NY  CT   120.50000   50.00000     jtr: neutral ARG
CA  NY  H    112.50000   50.00000     jtr: neutral ARG
CA  NZ  CZ   180.00000  170.00000     wlj  10/04   "
CA  NZ  H    113.00000   35.00000     jtr: neutral ARG
CA  OH  HO   113.00000   35.00000
CA  OS  CM   111.00000   75.00000     hept,                   copy from CT-S -CT      rcr HIVRT
CA  OS  CT   111.00000   75.00000     wlj 9/97
CA  OS  P    120.50000  100.00000     mll
CA  P   O    109.50000   45.00000     wlj 11/95
CA  P   OH   109.50000   45.00000     wlj 11/95
CA  P   OS   109.50000   45.00000     wlj 11/95
CA  S   CM   104.20000   62.00000     hept,                   adjusted from CT-S -CT  rcr HIVRT
CA  S   CT   104.20000   62.00000     thioanisole             adjusted from CT-S -CT  rcr HIVRT
CA  SH  HS    96.00000   50.00000     wlj
CA  SY  CT   102.00000   62.00000
CA  SY  N    103.00000  100.00000
CA  SY  OY   107.20000   74.00000
CB  C   N    111.30000   70.00000     wlj
CB  C   NA   111.30000   70.00000     GUA
CB  C   O    128.80000   80.00000     GUA
CB  C*  CG   106.40000   85.00000     TRP(OL)
CB  C*  CT   128.60000   70.00000     TRP(OL)
CB  C*  CW   106.40000   85.00000     TRP(OL)
CB  C*  HC   126.80000   35.00000
CB  CA  CT   128.60000   70.00000
CB  CA  CW   106.40000   63.00000
CB  CA  HA   120.00000   35.00000
CB  CA  N2   123.50000   70.00000     ADE
CB  CA  NA   108.70000   70.00000     Added DSM (from CA-CA-NA)
CB  CA  NC   117.30000   70.00000     ADE
CB  CB  CC   120.00000   85.00000     Added DSM (from CA-CA-CA)
CB  CB  CT   120.00000   70.00000     Added DSM (from CA-CA-CT)
CB  CB  N    127.70000   70.00000     wj
CB  CB  N*   106.20000   70.00000     GUA,ADE
CB  CB  NA   106.20000   70.00000     wlj
CB  CB  NB   111.00000   70.00000     GUA,ADE
CB  CB  NC   127.70000   70.00000     GUA,ADE
CB  CC  CD   122.70000   85.00000     TRP
CB  CC  NA   104.40000   70.00000
CB  CD  CD   120.00000   85.00000     TRP(OL)
CB  CN  CD   122.70000   85.00000     TRP
CB  CN  NA   104.40000   70.00000
CB  CS  CG   106.40000   85.00000
CB  CS  CT   128.60000   70.00000
CB  CS  CW   106.40000   85.00000
CB  CS  HA   120.00000   35.00000     bhap,                   copy from CB-CA-HA      rcr HIVRT
CB  CS  HC   126.80000   35.00000
CB  CT  CT   114.00000   63.00000     Added DSM (from CA-CT-CT)
CB  CT  HC   109.50000   35.00000     Added DSM (from CA-CT-HC)
CB  N*  CE   105.40000   70.00000     GUA,ADE
CB  N*  CH   125.80000   70.00000     GUA,ADE
CB  N*  CK   105.40000   70.00000
CB  N*  CO   125.80000   70.00000     jtr (12/7/01)
CB  N*  CT   125.80000   70.00000
CB  N*  H    125.80000   30.00000
CB  NA  CK   105.40000   70.00000     wlj
CB  NA  CR   109.80000   70.00000     wlj
CB  NA  CT   125.80000   70.00000     wlj
CB  NA  H    125.80000   30.00000     wlj
CB  NA  NB   113.10000   56.00000     "
CB  NB  CE   103.80000   70.00000     GUA,ADE
CB  NB  CK   103.80000   70.00000
CB  NB  CR   110.00000   70.00000     wlj
CB  NC  CI   111.00000   70.00000     ADE
CB  NC  CQ   111.00000   70.00000
CB  OS  CR   106.50000   70.00000     wlj  furan
CB  OS  CW   106.50000   70.00000     wlj  furan
CC  C2  CH   113.10000   63.00000     HIS(OL)
CC  CA  HA   120.00000   35.00000
CC  CB  CS   108.80000   85.00000
CC  CD  CD   120.00000   85.00000     TRP(OL)
CC  CF  NB   109.90000   70.00000     HIS(OL)
CC  CG  NA   105.90000   70.00000     HIS(OL)
CC  CT  CT   113.10000   63.00000     HIS(OL)
CC  CT  HC   109.50000   35.00000
CC  CV  HA   120.00000   35.00000
CC  CV  NB   120.00000   70.00000     HIS(OL)
CC  CW  HA   120.00000   35.00000
CC  CW  NA   120.00000   70.00000     HIS(OL)
CC  NA  CC   111.60000   70.00000     TRP(OL)
CC  NA  CP   107.30000   70.00000     HIS(OL)
CC  NA  CR   120.00000   70.00000     HIS(OL)
CC  NA  H    120.00000   35.00000     HIS(OL)
CC  NB  CP   105.30000   70.00000     HIS(OL)
CC  NB  CR   117.00000   70.00000     HIS(OL)
CD  C   CD   120.00000   85.00000     TYR(OL)         GELIN
CD  C   OH   120.00000   70.00000     TYR(OL)        GELIN
CD  C2  CH   114.00000   63.00000     PHE(OL)         SCH JPC  79,2379
CD  CA  CD   120.00000   85.00000     PHE(OL)
CD  CB  CN   116.20000   85.00000     TRP
CD  CB  CS   134.90000   85.00000
CD  CC  NA   132.80000   70.00000     TRP(OL)
CD  CD  CD   120.00000   85.00000     PHE(OL)
CD  CD  CN   120.00000   85.00000     TRP(OL)
CD  CN  NA   132.80000   70.00000     TRP(OL)
CE  N*  CH   128.80000   70.00000     GUA,ADE
CE  N*  CT   128.80000   70.00000
CE  N*  H    127.30000   35.00000
CF  CC  NA   105.90000   70.00000     HIS(OL)
CF  NB  CP   105.30000   70.00000     HIS(OL)
CF  NB  CR   105.30000   70.00000     HIS(OL)
CG  CC  NA   108.75000   70.00000     HIS(OL)
CG  CC  NB   109.90000   70.00000     HIS(OL)
CG  NA  CN   111.60000   70.00000     TRP(OL)
CG  NA  CP   107.30000   70.00000     HIS(OL)
CG  NA  CR   107.30000   70.00000     HIS(OL)
CG  NA  H    126.35000   35.00000     HIS(OL)
CH  C   N    116.60000   70.00000     AA(OL)
CH  C   O    120.40000   80.00000     AA(OL)
CH  C   O2   117.00000   65.00000     AA(OL)          SCH JPC 79,2379
CH  C   OH   115.00000   70.00000     ACID(OL)        SCH JPC 79,2379
CH  C   OS   111.40000   81.00000     from FK506, SKF8
CH  C2  CH   112.40000   63.00000     SUG,LEU
CH  C2  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
CH  C2  OH   109.50000   80.00000     SER,end sugar
CH  C2  OS   109.50000   80.00000     SUG
CH  C2  S    114.70000   50.00000     CYX            SCHERAGA  JPC 79,1428
CH  C2  SH   108.60000   50.00000     CYS
CH  C7  CH   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
CH  C7  CT   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
CH  C8  CH   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
CH  C8  CT   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
CH  CH  CH   111.50000   63.00000     SUG
CH  CH  N    109.70000   80.00000     ILE    JACS 94, 2657
CH  CH  N*   109.50000   80.00000     SUG
CH  CH  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
CH  CH  OH   109.50000   80.00000     THR,end sugar
CH  CH  OS   109.50000   80.00000     SUG
CH  CT  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
CH  N   H    118.40000   38.00000     AA(OL)
CH  N*  CJ   121.20000   70.00000     URA,CYT
CH  N*  CK   128.80000   70.00000
CH  NT  CH   107.20000   51.80000     "
CH  NT  CT   107.20000   51.80000     "
CH  NT  H    108.10000   43.20000     wlj MM3 based
CH  OH  HO   108.50000   55.00000     THR(OL),SUG
CH  OS  CH   111.80000  100.00000     SUG(dme based)
CH  OS  CO   113.00000  100.00000     "
CH  OS  HO   108.50000   55.00000     SUG
CH  OS  P    120.50000  100.00000     SUG
CJ  C   NA   114.10000   70.00000     URA
CJ  C   O    125.30000   80.00000     URA
CJ  CA  N2   120.10000   70.00000     CYT
CJ  CA  NC   121.50000   70.00000     CYT
CJ  CJ  N*   121.20000   70.00000     CYT
CJ  CM  CT   119.70000   85.00000
CJ  N*  CT   121.20000   70.00000
CJ  N*  H    119.20000   35.00000
CK  N*  CO   128.80000   70.00000     jtr (12/7/01)
CK  N*  CT   128.80000   70.00000
CK  N*  H    128.80000   30.00000
CK  NA  CT   128.80000   70.00000     wlj
CK  NA  H    128.80000   30.00000     wlj
CM  C   N    115.50000   70.00000     wlj
CM  C   NA   114.10000   70.00000     THY
CM  C   O    125.30000   80.00000     THY
CM  C=  CT   124.00000   70.00000     wlj
CM  C=  HC   120.00000   35.00000     wlj
CM  CA  N2   120.10000   70.00000
CM  CA  NA   121.50000   70.00000     copy from above for CytH+ (jtr 5-14-91)
CM  CA  NC   121.50000   70.00000
CM  CJ  N*   121.20000   70.00000     THY
CM  CM  CT   124.00000   70.00000     wlj
CM  CM  CY   124.00000   70.00000     hept,                   copy from CM-CM-CT      rcr HIVRT
CM  CM  Cl   121.50000   75.00000     wlj
CM  CM  F    121.50000   80.00000     wlj
CM  CM  H4   119.70000   35.00000
CM  CM  HC   120.00000   35.00000     wlj
CM  CM  N*   121.20000   70.00000
CM  CM  NA   121.20000   70.00000     copy from above for CytH+ (jtr 5-14-91)
CM  CM  OH   123.00000   70.00000     wlj
CM  CM  OS   123.00000   70.00000     wlj
CM  CM  S    119.40000   85.00000     hept,                   copy from SY-CA-CA      rcr HIVRT
CM  CT  CM   112.40000   63.00000     mwm
CM  CT  CT   111.10000   63.00000     " wlj
CM  CT  F    109.50000   50.00000     wlj
CM  CT  HC   109.50000   35.00000
CM  CY  CY   114.00000   63.00000     hept,                   copy from CA-CT-CT      rcr HIVRT
CM  CY  HC   109.50000   35.00000     hept,                   copy from CM-CT-HC      rcr HIVRT
CM  N*  CO   121.20000   70.00000     jtr 12/11/01
CM  N*  CT   121.20000   70.00000
CM  N*  H    119.20000   35.00000
CM  NA  H    119.20000   35.00000     copy from above for CytH+ (jtr 5-14-91)
CM  OH  HO   109.00000   35.00000     wj
CM  OS  CT   111.00000   75.00000     wlj
CN  CA  HA   120.00000   35.00000
CN  CB  CS   108.80000   85.00000
CN  NA  CW   111.60000   70.00000     TRP(OL)
CN  NA  H    123.10000   35.00000     TRP
CO  CT  CT   112.70000   58.35000     "            :  CT-CT-CT - wd 6/95 Glucose
CO  CT  HC   110.70000   37.50000     "            :  CT-CT-HC - wd 6/95 Glucose
CO  CT  OH   109.50000   50.00000     "            :  CT-CT-OH - wd 6/95 Glucose
CO  OH  HO   108.50000   55.00000     "            :  CT-OH-HO - wd 6/95 Glucose
CO  OS  CT   109.50000   60.00000     "            :  CT-OS-CT - wd 6/95 Glucose
CP  NA  H    126.35000   35.00000     HIS(OL)
CQ  N   H    118.00000   35.00000     wlj
CQ  N2  H    120.00000   35.00000     wlj
CQ  NC  CQ   118.60000   70.00000     wlj 1,3,5-triazine
CQ  NC  CR   111.00000   70.00000     wj
CR  CS  CW   110.40000   70.00000     wj
CR  NA  CW   109.80000   70.00000     wlj   "     "    "
CR  NA  CX   109.80000   70.00000     jtr - copy from CW-NA-CR for HIP
CR  NA  H    120.00000   35.00000     HIS(OL)
CR  NA  NB   113.10000   56.00000     "
CR  NB  CV   110.00000   70.00000     HIS(OL) wlj 1/97
CR  NB  CW   110.00000   70.00000
CR  OS  CW   104.00000   70.00000     "
CR  S   CW    90.00000   74.00000     wlj
CR  SY  CT   102.00000   62.00000
CS  C   O    128.20000   80.00000     wj
CS  CR  NA   106.20000   70.00000     wj
CS  CR  NC   127.70000   70.00000     wj
CS  CS  CW   107.30000   70.00000     "
CS  CS  HA   127.50000   35.00000     "
CS  CT  CT   115.60000   63.00000     wj
CS  CT  HC   109.50000   35.00000     wj
CS  CU  NB   111.90000   70.00000     "
CS  CW  CT   132.10000   70.00000     "
CS  CW  HA   132.10000   35.00000     "
CS  CW  NA   107.70000   70.00000     wj/nm
CS  CW  NB   111.90000   70.00000     "
CS  CW  OS   110.60000   70.00000     wlj
CS  CW  S    111.00000   70.00000     wlj
CT  C   CT   116.00000   70.00000     wlj 7/96
CT  C   Cl   109.00000   75.00000     wlj
CT  C   F    111.00000   80.00000     wlj
CT  C   HC   115.00000   35.00000     wlj
CT  C   N    116.60000   70.00000
CT  C   NM   116.60000   70.00000
CT  C   NT   116.00000   70.00000     nev,                    copy from CT-C -CT      rcr HIVRT
CT  C   O    120.40000   80.00000
CT  C   O2   117.00000   70.00000     GLU(OL)     SCH JPC 79,2379
CT  C   OH   108.00000   70.00000     RCOOH  wlj 2/15/95
CT  C   OS   111.40000   81.00000     "
CT  C   S=   125.00000   70.00000     wlj
CT  C*  CW   125.00000   70.00000     TRP(OL)
CT  C+  CT   120.00000  172.80000     wlj JACS 94, 4632 (1972)
CT  C+  HC   120.00000  144.00000     wlj          "
CT  C2  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
CT  C7  CT   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
CT  C8  CT   124.00000   70.00000     OPLS hydrocarbons ff (jtr 5-14-91)
CT  CA  NA   120.00000   70.00000     Added DSM (from CT-CC-NA)
CT  CA  NC   116.00000   70.00000     wlj
CT  CC  CV   120.00000   70.00000     HIS(OL)
CT  CC  CW   120.00000   70.00000     HIS(OL)
CT  CC  NA   120.00000   70.00000     HIS(OL)
CT  CC  NB   120.00000   70.00000     HIS(OL)
CT  CH  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
CT  CM  CT   130.00000   70.00000     wlj
CT  CM  HC   117.00000   35.00000     wlj
CT  CM  N*   120.00000   70.00000     hept,                   copy from PHE(OL)       rcr HIVRT
CT  CM  NA   120.00000   70.00000     hept,                   copy from PHE(OL)       rcr HIVRT
CT  CO  HC   110.70000   37.50000     "            :  CT-CT-HC - wd 6/95 Glucose
CT  CO  N*   109.50000   50.00000     jtr (12/7/01)
CT  CO  OH   109.50000   50.00000     "            :  CT-CT-OH - wd 6/95 Glucose
CT  CO  OS   109.50000   50.00000     hexopyranoses :  CT-CT-OS - wd 3/95 Glucose
CT  CQ  NC   115.50000   70.00000     wlj
CT  CR  NA   125.00000   70.00000     wlj
CT  CR  NB   125.00000   70.00000     wlj
CT  CS  CW   125.00000   70.00000     TRP(OL)
CT  CT  CT   112.70000   58.35000     CHARMM 22 parameter file
CT  CT  CV   114.00000   63.00000     jtr: HIE CA-CB-CG
CT  CT  CW   114.00000   63.00000     jtr: HID CA-CB-CG
CT  CT  CX   114.00000   63.00000     jtr: HIP CA-CB-CG
CT  CT  CZ   112.70000   58.35000     wlj
CT  CT  Cl   109.80000   69.00000     wlj - from MM2
CT  CT  F    109.50000   50.00000     PAK F-CT-HC (emd 5-09-94)
CT  CT  HC   110.70000   37.50000     CHARMM 22 parameter file
CT  CT  I    112.00000   75.00000     wlj
CT  CT  N    109.70000   80.00000     ALA    JACS 94, 2657
CT  CT  N$   110.00000   80.00000     "
CT  CT  N*   109.50000   50.00000
CT  CT  N2   111.20000   80.00000     ARG   JCP 76, 1439
CT  CT  N3   111.20000   80.00000     LYS(OL)   JCP 76, 1439
CT  CT  NC   109.00000   65.00000     wlj azide
CT  CT  NM   109.70000   80.00000     ALA    JACS 94, 2657
CT  CT  NO   111.10000   63.00000     wlj  nitro
CT  CT  NT   109.47000   56.20000     wlj - MM3 based - JACS 112, 8314 (90)
CT  CT  NY   111.20000   80.00000     jtr: neutral ARG
CT  CT  OH   109.50000   50.00000
CT  CT  OS   109.50000   50.00000
CT  CT  P    109.50000   43.00000     "
CT  CT  P+   109.50000   43.00000     wlj 9/97
CT  CT  S    114.70000   50.00000     CYX            SCHERAGA  JPC 79,1428
CT  CT  SH   108.60000   50.00000     CYS
CT  CT  SY   108.60000   50.00000
CT  CT  SZ   108.60000   50.00000
CT  CT  Si   112.00000   60.00000     wlj
CT  CU  NB   118.90000   70.00000     "
CT  CV  CW   130.70000   70.00000     jtr: HIE CB-CG-CD2
CT  CV  NB   124.50000   70.00000     wlj
CT  CW  CV   130.70000   70.00000     jtr: HID CB-CG-CD2
CT  CW  CW   120.00000   70.00000
CT  CW  NA   121.60000   70.00000     wlj
CT  CW  NB   118.90000   70.00000     "
CT  CW  OS   121.60000   70.00000     wlj
CT  CX  CX   130.70000   70.00000     jtr: HIP CB-CG-CD2
CT  CX  NA   121.60000   70.00000     jtr - copy from CT-CW-NA for HIP
CT  CY  CY   117.20000   37.50000     "
CT  CY  HC   114.30000   35.00000     "
CT  CY  O$   117.20000   37.50000     "
CT  CZ  CZ   180.00000  150.00000     do 11/98 - JPOC, 9, 191(1996)
CT  CZ  NZ   180.00000  150.00000     wlj
CT  HC  DM   109.47000   37.50000     wlj
CT  N   CT   118.00000   50.00000     PRO(OL)         DETAR JACS 99,1232
CT  N   H    118.40000   38.00000
CT  N   SY   120.00000   50.00000
CT  N$  CY   126.00000   50.00000     "
CT  N2  CT   118.00000   50.00000
CT  N2  H    118.40000   35.00000
CT  N2  H3   118.40000   35.00000     ARG(OL)
CT  N3  CT   113.00000   50.00000     proline j.phys chem 1979 p 2361
CT  N3  H3   109.50000   35.00000     LYS
CT  NA  NB   118.40000   70.00000     "
CT  NC  NC   117.00000   70.00000     wlj  azo
CT  NC  NZ   120.00000   70.00000     wlj azide
CT  NM  CT   118.00000   50.00000     PRO(OL)
CT  NO  ON   117.50000   80.00000     wlj  nitro
CT  NT  CT   107.20000   51.80000     wlj - MM3 based JACS 112, 8314 (90)
CT  NT  H    109.50000   35.00000
CT  NT  SY   108.60000   50.00000     bhap,                   copy from CT-CT-SY      rcr HIVRT
CT  NY  H    109.50000   35.00000     jtr: neutral ARG
CT  NZ  CZ   180.00000  150.00000     wlj  10/04   "
CT  OH  DM   109.47000   10.00000     wlj
CT  OH  HO   108.50000   55.00000
CT  OH  P    120.50000  100.00000     jtr 12/10/01
CT  OS  CT   109.50000   60.00000
CT  OS  DM   109.47000   10.00000     wlj
CT  OS  P    120.50000  100.00000
CT  OS  Si   130.00000   40.00000     wlj
CT  P   O    109.50000   45.00000     wlj 11/95
CT  P   O2   109.50000   45.00000     wlj 11/95
CT  P   OS   109.50000   45.00000     wlj 11/95
CT  P+  CT   109.50000   45.00000     " AMBER OS-P-OS
CT  S   CT    98.90000   62.00000     MET(OL)
CT  S   CY    94.00000   62.00000     "
CT  S   DM   109.47000   10.00000     wlj
CT  S   LP    96.70000  150.00000
CT  S   S    103.70000   68.00000     CYX(OL)        SCHERAGA  JPC 79,1428
CT  SH  DM   109.47000   10.00000     wlj
CT  SH  HS    96.00000   44.00000     CYS(OL)
CT  SH  LP    96.70000  150.00000
CT  SY  CT   102.00000   62.00000
CT  SY  N    103.00000  100.00000
CT  SY  NT   102.00000   62.00000     nev,                    copy from CT-SY-CT      rcr HIVRT
CT  SY  OY   108.90000   74.00000
CT  SZ  CT    96.00000   62.00000
CT  SZ  OY   107.00000   74.00000
CT  Si  CT   110.00000   60.00000     wlj
CT  Si  Cl   110.50000   35.00000     wlj
CT  Si  F    110.50000   35.00000     wlj
CT  Si  H    110.50000   35.00000     wlj
CT  Si  HC   110.50000   35.00000     wlj
CT  Si  I    110.50000   35.00000     wlj
CT  Si  OS   100.00000   60.00000     wlj
CU  CA  HA   128.20000   35.00000     "
CU  CS  CW   103.80000   70.00000     "
CU  NB  NA   104.10000   70.00000     "
CU  NB  OS   105.30000   70.00000     "
CV  CC  NA   120.00000   70.00000     HIS(OL)
CV  CT  HC   109.50000   35.00000     jtr: HIE HB-CB-CG
CV  CW  HA   130.70000   35.00000     wlj - imidazole
CV  CW  NA   106.30000   70.00000     wlj   "     "  imidazole
CV  CW  OS   108.00000   70.00000     "
CV  CW  S    111.00000   70.00000     wlj
CW  C   NT   116.00000   70.00000     bhap,                   copy from CT-C -CT      rcr HIVRT
CW  C   O    120.40000   80.00000     bhap,                   copy from CA-C -O       rcr HIVRT
CW  C*  HC   126.80000   35.00000
CW  C=  HC   122.00000   35.00000     wlj
CW  CA  HA   126.90000   35.00000     wlj - pyrrole
CW  CC  NA   120.00000   70.00000     HIS(OL)
CW  CC  NB   120.00000   70.00000     HIS(OL)
CW  CS  CW   103.80000   70.00000     "
CW  CS  HA   125.70000   35.00000     "
CW  CS  HC   126.80000   35.00000
CW  CT  HC   109.50000   35.00000     jtr: HID HB-CB-CG
CW  CT  S    114.70000   50.00000     wlj
CW  CV  HA   128.20000   35.00000     wlj
CW  CV  NB   111.00000   70.00000     wlj   "     "    "
CW  CW  NA   120.00000   70.00000
CW  CW  NB   120.00000   70.00000
CW  NA  CW   109.80000   70.00000     wlj   "     "    "     "
CW  NA  H    120.00000   35.00000     HIS(OL)
CW  NA  NB   113.10000   56.00000     "
CW  NB  NA   104.10000   70.00000     "
CW  OS  CW   106.50000   70.00000     wlj  furan
CW  OS  NB   108.90000   70.00000     "
CW  S   CW    97.00000   74.00000     wlj
CX  CT  HC   109.50000   35.00000     jtr: HIP HB-CB-CG
CX  CX  HA   130.70000   35.00000     jtr - copy from HA-CW-CV for HIP
CX  CX  NA   106.30000   70.00000     jtr - copy from CV-CW-NA for HIP
CX  NA  H    120.00000   35.00000     jtr HIP
CY  C$  N$    91.00000   70.00000     "
CY  C$  O    134.00000   80.00000     "
CY  CT  HC   110.70000   37.50000     "
CY  CY  CY    79.20000   30.00000     "
CY  CY  HC   117.20000   37.50000     cyclopropanes - wlj  10/97
CY  CY  N    126.00000   37.50000     "
CY  CY  N$    89.00000   80.00000     small rings - wj
CY  CY  NT   117.20000   37.50000     nev,                    copy from CY-CY-CT      rcr HIVRT
CY  CY  O$    90.00000   50.00000     "
CY  CY  S    128.00000   55.00000     "
CY  N   H    113.00000   40.00000     "
CY  O$  CY    90.00000   60.00000     "
CZ  CT  HC   108.50000   35.00000     wlj
CZ  CZ  HC   180.00000  112.00000     do 1/99  - JPOC, 9, 191(1996)
Cl  C   O    119.00000   75.00000     wlj
Cl  CA  NC   120.00000   75.00000     nev,                    copy from CA-CA-Cl      rcr HIVRT
Cl  CM  HC   114.00000   60.00000     wlj
Cl  CT  Cl   111.70000   78.00000     " Tet 31, 1971 (75)
Cl  CT  HC   107.60000   51.00000     " see also JACS 121,9198
DM  Br  DM   109.47000   33.00000     wlj
DM  CA  HA    90.00000   10.00000     dummy
DM  CZ  NZ    90.00000   10.00000     wlj
DM  Cl  DM   109.47000   33.00000     wlj
DM  F   DM   109.47000   33.00000     wlj
DM  HC  DM   109.47000   33.00000     wlj
DM  HO  DM   109.47000   33.00000     wlj
DM  HO  OH   109.47000   10.00000     wlj
DM  HS  DM   109.47000   33.00000     wlj
DM  HS  SH   109.47000   10.00000     wlj
DM  I   DM   109.47000   33.00000     wlj
DM  OH  DM   109.47000   33.00000     wlj
DM  OS  DM   109.47000   33.00000     wlj
DM  S   DM   109.47000   33.00000     wlj
DM  SH  DM   109.47000   33.00000     wlj
DM  SZ  OY    90.00000   10.00000     dummy
F   C   O    121.00000   80.00000     wlj
F   CM  F    108.00000   80.00000     wlj
F   CM  HC   112.00000   50.00000     wlj
F   CT  F    109.10000   77.00000     PAK F-CT-F  (emd 5-09-94)
F   CT  HC   107.00000   40.00000     wlj
F   CT  SY   109.50000   50.00000     bhap,                   copy from CT-CT-F       rcr HIVRT
H   N   H    120.00000   35.00000     ADE,CYT,GUA,GLN,ASN     **
H   N   OH   110.20000   35.00000     wlj
H   N   SY   111.00000  100.00000
H   N2  H    113.00000   35.00000     wlj
H   N3  H    109.50000   43.60000     wlj
H   NA  NB   118.40000   56.00000     "
H   NT  H    106.40000   43.60000     wlj MM3 based
H   NT  SY   115.00000   35.00000     bhap,                   adjusted from CT-NT-H   rcr HIVRT
H   NY  H    106.40000   43.60000     jtr: neutral ARG
H   Si  H    109.50000   35.00000     wlj
H2  N2  H2   120.00000   35.00000     ADE,CYT,GUA,GLN,ASN,ARG
H3  N   H3   120.00000   35.00000     ADE,CYT,GUA,GLN,ASN     **
H3  N2  H3   120.00000   35.00000     ADE,CYT,GUA,GLN,ASN,ARG
H3  N3  H3   109.50000   35.00000     LYS
H4  CM  N*   119.10000   35.00000     jtr 12/11/01
H4  CM  NA   119.10000   35.00000
H4  CW  NA   120.00000   35.00000
H5  CK  N*   123.05000   35.00000
H5  CK  NA   123.05000   35.00000
H5  CK  NB   123.05000   35.00000
H5  CQ  NC   115.45000   35.00000
HA  CA  N    119.10000   35.00000     wlj
HA  CA  NA   120.00000   35.00000
HA  CA  NB   119.10000   35.00000     Added DSM (from HC-CM-NA)
HA  CA  NC   116.00000   35.00000     wlj 12/96 based on pyridine
HA  CK  N*   120.00000   35.00000
HA  CK  NA   120.00000   35.00000     wlj
HA  CK  NB   120.00000   35.00000     wlj
HA  CQ  NC   115.45000   35.00000
HA  CR  NA   120.00000   35.00000
HA  CR  NB   120.00000   35.00000
HA  CR  OS   117.00000   35.00000     "
HA  CR  S    113.40000   35.00000     wlj
HA  CU  NB   118.90000   35.00000     "
HA  CV  NB   120.00000   35.00000
HA  CW  NA   121.60000   35.00000     wlj
HA  CW  OS   113.40000   35.00000     wlj  furan
HA  CW  S    113.40000   35.00000     wlj
HA  CX  NA   120.00000   35.00000     jtr: HIP HD2-CD2-NE2
HC  C   N    114.00000   40.00000     wlj
HC  C   NC   122.00000   35.00000     wlj
HC  C   O    123.00000   35.00000     wlj
HC  C   OH   115.00000   40.00000     "
HC  C   OS   115.00000   40.00000     "
HC  C   S=   127.00000   35.00000     wlj
HC  CM  HC   117.00000   35.00000     wlj
HC  CM  N*   119.10000   35.00000
HC  CM  NA   119.10000   35.00000     copy from above for CytH+ (jtr 5-14-91)
HC  CM  OS   114.50000   35.00000
HC  CO  HC   109.50000   33.00000     "            :  HC-CT-HC - wd 6/95
HC  CO  N*   109.50000   35.00000
HC  CO  OH   109.50000   35.00000     "            :  HC-CT-OS - wd 6/95 Glucose
HC  CO  OS   109.50000   35.00000     "            :  HC-CT-OS - wd 6/95 Glucose
HC  CT  HC   107.80000   33.00000     CHARMM 22 parameter file
HC  CT  I    111.00000   75.00000     wlj
HC  CT  N    109.50000   35.00000
HC  CT  N$   109.50000   35.00000     "
HC  CT  N*   109.50000   35.00000     jtr (12/7/01)
HC  CT  N2   109.50000   35.00000
HC  CT  N3   109.50000   35.00000
HC  CT  NA   109.50000   35.00000     copy from above for CytH+ (jtr 5-14-91)
HC  CT  NC   109.50000   35.00000
HC  CT  NM   109.50000   35.00000
HC  CT  NO   105.00000   35.00000     wlj  nitro
HC  CT  NT   109.50000   35.00000     JACS 115, 9620 (93)
HC  CT  NY   109.50000   35.00000     jtr: neutral ARG
HC  CT  NZ   108.50000   35.00000     wlj  10/04 isonitrile
HC  CT  OH   109.50000   35.00000
HC  CT  OS   109.50000   35.00000     SUG
HC  CT  P    109.50000   41.00000     wlj 11/95 MM3 based JACS 114, 8536 (92)
HC  CT  P+   109.50000   41.00000     "
HC  CT  S    109.50000   35.00000
HC  CT  SH   109.50000   35.00000
HC  CT  SY   109.50000   35.00000
HC  CT  SZ   109.50000   35.00000
HC  CT  Si   109.50000   35.00000     wlj
HC  CY  HC   114.30000   35.00000     "
HC  CY  N    108.00000   35.00000     "
HC  CY  N$   111.00000   35.00000     "
HC  CY  NT   114.30000   35.00000     nev,                    copy from HC-CY-CT      rcr HIVRT
HC  CY  O$   117.20000   37.50000     "
HC  CY  S    108.00000   37.50000     "
HC  Si  HC   109.50000   35.00000     wlj
HO  OH  N    105.40000   49.00000     wlj
HO  OH  P    108.50000   55.00000     SUG(OL)
HO  OH  Zn   126.00000  100.00000
HS  SH  HS    92.07000   35.00000
HS  SH  LP    96.70000  150.00000
HW  HW  OW     0.00000    0.00000     MJF
HW  OW  HW   104.52000   34.05000     J Phys Chem 91, 3349 (1987) -For TIP3F Water (HW-OW-HW)
LP  S   LP   160.00000    0.00000
LP  S   S     96.70000  150.00000
LP  SH  LP   160.00000    0.00000
N   C   N    114.20000   70.00000     copy from above for Urea (jtr 5-14-91)
N   C   O    122.90000   80.00000     AA(OL)
N   C   OS   111.40000   81.00000     bhap,                   copy from OS-C -CT      rcr HIVRT
N   C   S=   125.00000   70.00000     wlj
N   CB  NB   126.20000   70.00000     wj
N   CQ  N2   116.00000   70.00000     wlj
N   CQ  NC   123.30000   70.00000     wlj
N   CR  NB   126.20000   70.00000     wj
N   CT  OS   109.50000   50.00000     lac,                    copy from CT-CT-OS      rcr HIVRT
N   SY  OY   107.00000  120.00000
N   Zn  N    109.50000   20.00000
N   Zn  O    109.50000   20.00000
N$  C$  O    134.00000   80.00000     "
N$  CY  S    109.00000   55.00000     "
N*  C   NA   115.40000   70.00000     URA
N*  C   NC   118.60000   70.00000     CYT
N*  C   O    120.90000   80.00000     URA,CYT
N*  CB  NC   126.20000   70.00000     GUA,ADE
N*  CE  NB   113.90000   70.00000     ADE,GUA
N*  CH  OS   109.50000   80.00000     SUG
N*  CK  NB   113.90000   70.00000
N*  CM  OS   120.00000   70.00000     hept,                   copy from CA-CA-OS      rcr HIVRT
N*  CM  S    119.40000   85.00000     hept,                   copy from SY-CA-CA      rcr HIVRT
N*  CO  OS   109.50000   50.00000     jtr (12/7/01)
N*  CT  OS   109.50000   50.00000
N2  CA  N2   120.00000   70.00000     ARG(OL)
N2  CA  NA   116.00000   70.00000     GUA
N2  CA  NC   119.30000   70.00000     ADE,GUA
N2  CQ  NC   119.30000   70.00000     wlj
N2  CZ  NZ   180.00000  150.00000     wlj
NA  C   NA   118.60000   70.00000     copy from above for CytH+ (jtr 5-14-91)
NA  C   NC   118.60000   70.00000
NA  C   O    120.60000   80.00000     URA(2),GUA
NA  CA  NB   123.30000   70.00000     Added DSM (from NA-CA-NC)
NA  CA  NC   123.30000   70.00000     GUA
NA  CB  NC   126.20000   70.00000     wlj
NA  CK  NB   113.90000   70.00000     wlj
NA  CM  OS   120.00000   70.00000     hept,                   copy from CA-CA-OS      rcr HIVRT
NA  CM  S    119.40000   85.00000     hept,                   copy from SY-CA-CA      rcr HIVRT
NA  CP  NA   110.75000   70.00000     HISP(OL)
NA  CP  NB   111.60000   70.00000     HIS(OL)
NA  CR  NA   120.00000   70.00000     HISP(OL)
NA  CR  NB   120.00000   70.00000     HIS(OL)
NA  CR  NC   126.20000   70.00000     wj
NA  CR  SY   120.00000   70.00000     wlj
NB  CR  NT   126.10000   70.00000     wlj
NB  CR  OS   115.00000   70.00000     "
NB  CR  S    113.60000   70.00000     wlj # . MJF Duplicate
NB  CR  SY   120.00000   70.00000     wlj
NC  C   O    122.50000   80.00000     CYT
NC  CA  NT   116.00000   70.00000     nev,                    copy from NC-CA-CT      rcr HIVRT
NC  CI  NC   129.10000   70.00000     ADE
NC  CQ  NC   129.10000   70.00000
NC  NZ  NZ   180.00000  100.00000     wlj azide
NM  C   O    122.90000   80.00000
NT  C   O    120.40000   80.00000     nev,                    copy from CT-C -O       rcr HIVRT
NT  CR  S    120.20000   70.00000     wlj
NT  CT  S    114.70000   50.00000     nev,                    copy from CT-CT-S       rcr HIVRT
NT  SY  OY   108.90000   74.00000     nev,                    copy from OY-SY-CT      rcr HIVRT
NY  CA  NY   111.80000   70.00000     jtr: neutral ARG
NY  CA  NZ   124.10000   70.00000     jtr: neutral ARG
O   C   O    126.00000   80.00000     COO- terminal residues
O   C   O2   126.00000   80.00000     adk
O   C   OH   121.00000   80.00000     RCOOH  wlj 2/15/95
O   C   OS   123.40000   83.00000     J.Comp.Chem.1990,11,1181 for SKF8
O   P   OH   108.23000  100.00000     SUG(OL)
O   P   OS   108.23000  100.00000     SUG(OL)
O2  C   O2   126.00000   80.00000     GLU(OL)      SCH JPC 79,2379
O2  P   O2   119.90000  140.00000     SUG(OL)
O2  P   OH   108.23000   45.00000     SUG(OL)
O2  P   OS   108.23000  100.00000     SUG(OL)
OH  CO  OS   111.55000   92.60000     Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94)
OH  P   OH   102.60000   45.00000     SUG(OL)
OH  P   OS   102.60000   45.00000     SUG(OL)
ON  NO  ON   125.00000   80.00000     wlj  nitro
OS  CO  OS   111.55000   92.60000     ACETAL - wlj 2/93
OS  P   OS   102.60000   45.00000     SUG(OL)
OS  Si  OS   110.00000   60.00000     wlj
OU  U   OU   180.00000  150.00000     J Phys Chem 97, 5685 (1993)
OY  SY  OY   119.00000  104.00000
P   OS  P    120.50000  100.00000
Si  OS  Si   145.00000   20.00000     wlj
