README for SDAT (SAGUARO DATA)

The aparm94.dat are AMBER PARAMETERS for amino acids and nucleic
acids. Please note the format of this file.

The files amino94.dat camino94.dat and namino94.dat are the amino
acid types and charges file. They were obtained from AMBER6.

amino94.dat provides the charges and atom types for regular amino acids
namino94.dat provides the charges and types for n-terminal amino acids
camino94.dat provides the charges and types for c-terminal amino acids

Please note the following changes were made to the original
AMBER6 files.

1) NO BLANKS BETWEEN LINES. (DELETE BLANKS)
2) NO "LOOP" or "CHARGE" INFO (DELETE THESE)
3) TWO AMINO ACIDS HAD THEIR ATOM ORDERS CHANGED.
   (A) THR (THREONINE)
       PROPER ORDER SHOULD BE 
       (OG1 AND HG1 SHOULD COME BEFORE CG2 HG21 ..)
   4  N     N     M    3   2   1     1.335   116.600   180.000  -0.41570
   5  H     H     E    4   3   2     1.010   119.800     0.000   0.27190
   6  CA    CT    M    4   3   2     1.449   121.900   180.000  -0.03890
   7  HA    H1    E    6   4   3     1.090   109.500   300.000   0.10070
   8  CB    CT    3    6   4   3     1.525   111.100    60.000   0.36540
   9  HB    H1    E    8   6   4     1.090   109.500   180.000   0.00430
  10  OG1   OH    S    8   6   4     1.430   109.470    60.000  -0.67610
  11  HG1   HO    E   14   8   6     0.960   109.470   180.000   0.41020
  12  CG2   CT    3    8   6   4     1.525   109.470   300.000  -0.24380
  13  HG21  HC    E   10   8   6     1.090   109.500    60.000   0.06420
  14  HG22  HC    E   10   8   6     1.090   109.500   180.000   0.06420
  15  HG23  HC    E   10   8   6     1.090   109.500   300.000   0.06420
  16  C     C     M    6   4   3     1.522   111.100   180.000   0.59730
  17  O     O     E   16   6   4     1.229   120.500     0.000  -0.56790
   (B) PRO (PROLINE)
       PROPER ORDER SHOULD BE
   4  N     N     M    3   2   1     1.337   117.000   180.000  -0.25480
   5  CA    CT    M    4   3   2     1.451   120.600   175.200  -0.02660
   6  HA    H1    E   14   4   3     1.090   109.500    60.000   0.06410
   7  CB    CT    B    8   5   4     1.510   106.000   338.300  -0.00700
   8  HB2   HC    E   11   8   5     1.090   109.500   256.300   0.02530
   9  HB3   HC    E   11   8   5     1.090   109.500   136.300   0.02530
  10  CG    CT    3    5   4   3     1.500   103.200   200.100   0.01890
  11  HG2   HC    E    8   5   4     1.090   109.500   218.000   0.02130
  12  HG3   HC    E    8   5   4     1.090   109.500    98.000   0.02130
  13  CD    CT    3    4   3   2     1.458   126.100   356.100   0.01920
  14  HD2   H1    E    5   4   3     1.090   109.500    80.000   0.03910
  15  HD3   H1    E    5   4   3     1.090   109.500   320.000   0.03910
  16  C     C     M   14   4   3     1.522   109.500   300.000   0.58960
  17  O     O     E   16  14   4     1.229   120.500     0.000  -0.57480
END README 
