# -----------------------------------------------------------------
# define parameters for the fit: constants, coefficients, exponents
# -----------------------------------------------------------------
# constants
# a common constant to all amino acids
CONST     -12.7354E+0
# amino acid specific constants:
#	 	ALA, ARG, ASN, ASP, CYS, GLU, GLN, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, VAL
CONSTAA   -21.77821E+0 -12.15718E+0 -13.35323E+0 -12.07755E+0 -11.87936E+0 -11.66624E+0 -12.44132E+0 -1.110411E-9 4.369933E-9 -12.24286E+0 3.532862E-9 -11.68726E+0 -11.30640E+0 -8.333601E+0 2.040838E-9 -12.65229E+0 -10.55073E+0 -7.662188E+0 -12.18161E+0 -12.01074E+0 
# coefficients
# for atom distances along the backbone
COBB      -26.66383E+0 121.2404E+0 17.02216E+0 110.7589E+0 .0E+0 67.95440E+0 2.395205E+0 12.25263E+0 -4.787675E+0 -10.29494E+0 3.533633E+0 14.43862E+0 
# for atom distances along the various amino acid side chains
#		CB,  HB1, HB2, HB3
COSCALA   136.1560E+0 -71.96938E+0 -78.04263E+0 174.1029E+0 
#	   	CB,  CG,  CD,  NE,  CZ,  NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE,  HH11, HH12, HH21, HH22
COSCARG   16.24986E+0 17.66055E+0 14.82162E+0 19.02879E+0 -62.93584E+0 13.02668E+0 75.76423E+0 -5.191610E+0 -2.847663E+0 -7.309130E+0 -6.002750E+0 -5.164627E+0 -7.338191E+0 -5.131508E+0 11.32334E+0 3.065091E+0 -26.31997E+0 -24.73037E+0 
#		CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
COSCASN   96.85374E+0 -53.23891E+0 5.917127E+0 12.87509E+0 -28.93692E+0 -33.30728E+0 21.11694E+0 -5.336649E+0 
#	    	CB, CG, OD1, OD2, HB1, HB2
COSCASP   37.77147E+0 -7.815935E+0 -0.485504E+0 -1.627654E+0 -10.37493E+0 -12.12618E+0 
#		CB, SG, HB1, HB2, HG1
COSCCYS   22.86092E+0 10.81292E+0 -5.293697E+0 -2.947335E+0 -23.12240E+0 
#		CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
COSCGLU   25.97298E+0 29.22635E+0 -19.83192E+0 8.600377E+0 7.034291E+0 -8.046361E+0 -6.146707E+0 -11.30796E+0 -11.07053E+0 
#		CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
COSCGLN   4.033766E+0 -3.247280E+0 -36.18885E+0 15.47225E+0 80.56534E+0 0.960856E+0 2.864180E+0 4.133490E+0 4.016194E+0 -31.85218E+0 -23.89066E+0 
#		HA2
COSCGLY   1.393320E-10 
#		CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
COSCHIS   1.487328E-10 2.463401E-10 -4.262118E-10 3.938416E-10 2.470534E-10 2.098678E-10 -4.248669E-10 -6.327383E-10 3.945183E-11 -1.975222E-10 -1.125285E-10 3.183335E-10 
#		CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
COSCILE   51.68536E+0 32.19185E+0 -34.67866E+0 -109.0859E+0 -18.90738E+0 -18.93454E+0 -13.13983E+0 18.33927E+0 3.234789E+0 -0.877117E+0 68.45209E+0 14.97224E+0 35.79000E+0 
#		CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
COSCLEU   -6.252450E-12 -4.231291E-11 8.111660E-11 -2.731237E-11 3.701211E-11 3.675357E-11 -1.873209E-11 -3.915840E-11 -2.696687E-11 -9.748762E-11 9.078855E-13 3.179879E-11 -7.128937E-11 
#		CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
COSCLYS   23.37257E+0 1.645611E+0 -16.07077E+0 -43.79468E+0 -18.09283E+0 -6.748487E+0 -5.340545E+0 -1.149823E+0 -0.611459E+0 6.728607E+0 7.385708E+0 14.37839E+0 17.04259E+0 13.84528E+0 4.832414E+0 10.92272E+0 
#		CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
COSCMET   4.231880E+0 59.35616E+0 -2.793800E+0 256.4598E+0 -4.644836E+0 1.543658E+0 -22.66139E+0 -20.54383E+0 -252.0579E+0 -40.02001E+0 -41.40802E+0 
#		CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
COSCPHE   104.9798E+0 -103.2603E+0 -76.66814E+0 5.876588E+0 964.5570E+0 600.2518E+0 -705.0871E+0 -29.45920E+0 -45.72648E+0 -4.295806E+0 -18.31136E+0 -356.3525E+0 -165.7463E+0 -646.1190E+0 
#		CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
COSCPRO   1.300344E-11 5.616654E-12 -7.424248E-12 -2.779284E-12 1.141733E-11 1.059244E-12 -1.045770E-11 1.383544E-11 -1.311918E-11 
#		CB, OG, HB1, HB2, HG1
COSCSER   34.04210E+0 -17.04906E+0 -10.65757E+0 -6.492874E+0 18.10586E+0 
#		CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
COSCTHR   36.08121E+0 -3.312282E+0 -219.8431E+0 -4.028653E+0 60.30419E+0 60.30419E+0 61.53868E+0 72.86865E+0 
#		CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
COSCTRP   63.39209E+0 -4.692844E+0 -85.25087E+0 6.351448E+0 470.5409E+0 -206.1771E+0 318.8673E+0 -4387.871E+0 -4250.559E+0 12172.10E+0 -21.69046E+0 -23.84684E+0 19.57405E+0 -363.6443E+0 -60.85738E+0 3461.780E+0 2772.933E+0 -11172.02E+0 
#		CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
COSCTYR   -26.41084E+0 56.49081E+0 25.89147E+0 -55.68812E+0 -149.9842E+0 367.2139E+0 -429.0374E+0 -331.4772E+0 10.82488E+0 14.67662E+0 -18.15357E+0 -7.662081E+0 353.0565E+0 -33.09704E+0 239.7171E+0 
#		CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
COSCVAL   36.31025E+0 216.8128E+0 152.3910E+0 -11.31771E+0 -191.0397E+0 -54.58226E+0 -47.66519E+0 -152.6144E+0 -34.93239E+0 -32.76976E+0 
#                for atoms within a certain cut off distance
#                Type C, H, N, O, S
SPHERE    -132.6984E+0 10.13963E+0 -165.4539E+0 36.82659E+0 -275.7479E+0 
#                for ring current effects
#                Phe, Tyr, Trp_1, Trp_2, His
RINGS     -4688.934E+0 -6903.886E+0 -2545.152E+0 -8629.683E+0 4892.127E+0 
# exponents
EXP       -9.0 -1.0 -2.0 -2.0 -6.0 -7.0 0.0
# integer values telling how far the various backbone atoms are away from the central c.s. atom
# required to set the correct exponents
# sequence CA-1 C-1 O-1 N H CA HA C O N+1 H+1 CA+1
DISTBB    3 2 3 1 0 2 3 3 3 3 3 3