&INFO
histidine-440 amino acid extracted from catalytic triade.
geometry optimization of the hydrogen positions.
to convert the pdb coordinates with vi, you can use:
%s,^\(ATOM.*HISAX 440 \)\(.*\) 1\.00  0\.00.*,\2 \1,
&END

&CPMD
  OPTIMIZE GEOMETRY XYZ
  HESSIAN UNITY
  ODIIS NO_RESET=50
   5
  CONVERGENCE INITIAL
   1.0d-5
  CONVERGENCE ORBITALS
   1.0d-7  
  CONVERGENCE GEOMETRY
   1.0d-3
  CONVERGENCE ADAPT
   0.02
  CONVERGENCE ENERGY
   0.05
  MAXSTEP
   100 
  STRUCTURE BONDS ANGLES
&END

&DFT
  FUNCTIONAL BLYP
  GC-CUTOFF
  5.0E-06
&END

&SYSTEM
  SYMMETRY
   8
  ANGSTROM
  CELL ABSOLUTE
   6.5 6.9 7.3  0.0  0.0  0.0  
  DUAL
   5.0
  CUTOFF
   25.0
&END

&ATOMS


*N_VDB_BLYP.psp FORMATTED
  LMAX=P
   2
      3.860   2.270   2.580  ATOM      9  ND1 HISAX 440 
      1.650   1.970   2.280  ATOM     15  NE2 HISAX 440 

*C_VDB_BLYP.psp FORMATTED
  LMAX=P
   5
      4.200   5.100   4.630  ATOM      3  CA  HISAX 440 
      3.860   3.630   4.720  ATOM      5  CB  HISAX 440 
      3.170   3.020   3.510  ATOM      8  CG  HISAX 440 
      1.810   2.760   3.420  ATOM     11  CD2 HISAX 440 
      2.920   1.670   1.830  ATOM     13  CE1 HISAX 440 

*H_VDB_BLYP.psp FORMATTED
  LMAX=S
   8
      4.940   5.530   5.820  ATOM      1  H   HISAX 440 
      4.770   5.190   3.710  ATOM      4  HA  HISAX 440 
      4.780   3.060   4.850  ATOM      6  HB1 HISAX 440 
      3.190   3.450   5.570  ATOM      7  HB2 HISAX 440 
      4.840   2.060   2.530  ATOM     10  HD1 HISAX 440 
      1.000   3.070   4.060  ATOM     12  HD2 HISAX 440 
      3.110   1.000   1.000  ATOM     14  HE1 HISAX 440 
      2.920   5.860   4.220  ATOM     16  H   HISAX 440 

CONSTRAINTS
FIX ATOMS
7 1 2 3 4 5 6 7
END CONSTRAINTS
&END