# -----------------------------------------------------------------
# define parameters for the fit: constants, coefficients, exponents
# -----------------------------------------------------------------
# constants
# a common constant to all amino acids
CONST     47.05802E+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   56.85284E+0 43.92548E+0 42.17264E+0 44.93997E+0 55.69270E+0 43.79684E+0 45.48729E+0 -1.000950E-10 -5.997430E-11 50.25033E+0 3.363677E-10 47.04084E+0 41.37716E+0 40.14101E+0 -6.399639E-10 47.63529E+0 50.31947E+0 47.26802E+0 45.02374E+0 44.97788E+0 
# coefficients
# for atom distances along the backbone
COBB      27.29974E+0 26.24555E+0 -7.034375E+0 -6.804274E+8 6.192687E+0 247.0861E+0 .0E+0 5.949971E+9 -14.03456E+0 6.335653E+0 -6.312014E+0 -0.623429E+0 
# for atom distances along the various amino acid side chains
#		CB,  HB1, HB2, HB3
COSCALA   2.686015E+10 31.06628E+0 -83.53405E+0 -46.17144E+0 
#	   	CB,  CG,  CD,  NE,  CZ,  NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE,  HH11, HH12, HH21, HH22
COSCARG   4.564774E+9 -4.633809E+0 31.85496E+0 -27.07468E+0 141.2920E+0 -118.0573E+0 -142.8949E+0 3.371391E+0 5.613834E+0 3.915435E+0 5.384256E+0 -6.938487E+0 -7.226413E+0 -0.799712E+0 27.15955E+0 27.24846E+0 40.53623E+0 33.65386E+0 
#		CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
COSCASN   5.940038E+9 17.40911E+0 -2.776038E+0 13.08176E+0 7.442784E+0 7.845236E+0 -5.196359E+0 -5.481985E+0 
#	    	CB, CG, OD1, OD2, HB1, HB2
COSCASP   9.716335E+9 15.73216E+0 -6.280575E+0 -5.921666E+0 0.739858E+0 2.890518E+0 
#		CB, SG, HB1, HB2, HG1
COSCCYS   1.920089E+9 14.30573E+0 -11.64845E+0 -9.262821E+0 -142.1039E+0 
#		CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
COSCGLU   2.571685E+9 35.65721E+0 -0.775562E+0 -6.723820E+0 -7.584563E+0 0.941698E+0 0.043674E+0 -11.61985E+0 -13.47236E+0 
#		CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
COSCGLN   -1.060306E+9 31.50952E+0 12.83790E+0 -12.62604E+0 -26.64932E+0 2.255196E+0 4.880713E+0 -9.206130E+0 -8.054090E+0 12.67636E+0 6.874597E+0 
#		HA2
COSCGLY   -2.343689E-11 
#		CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
COSCHIS   -1.769007E-10 -9.183780E-11 -1.935245E-10 -1.086989E-10 -1.948364E-10 5.357391E-11 -2.390747E-10 4.422900E-11 1.650171E-11 -1.300149E-10 1.863877E-10 -2.834476E-10 
#		CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
COSCILE   9.027861E+9 -94.66923E+0 313.7655E+0 1.955006E+0 -12.98997E+0 30.48044E+0 25.09117E+0 -189.5637E+0 -96.19610E+0 -128.3049E+0 65.62618E+0 3.339858E+0 2.328357E+0 
#		CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
COSCLEU   -8.854521E-11 3.868568E-11 1.110695E-10 1.242601E-10 1.337484E-10 1.544355E-10 9.572771E-11 -1.296996E-10 -1.243452E-11 -7.288412E-11 -2.494401E-10 3.585162E-11 1.844850E-10 
#		CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
COSCLYS   7.006751E+9 3.587523E+0 -2.211616E+0 9.815870E+0 -102.1626E+0 -3.832398E+0 -2.808378E+0 -1.646445E+0 -1.426537E+0 1.759503E+0 1.461907E+0 0.763136E+0 5.336612E+0 31.32486E+0 23.83439E+0 31.26097E+0 
#		CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
COSCMET   -3.619622E+9 27.55143E+0 -6.662000E+0 -71.58065E+0 7.273794E+0 11.39878E+0 -3.298268E+0 -3.290981E+0 72.58020E+0 11.93338E+0 16.70306E+0 
#		CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
COSCPHE   -7.956227E+9 71.24271E+0 36.54409E+0 -185.9800E+0 -638.5705E+0 1035.813E+0 -172.7877E+0 13.59165E+0 19.11546E+0 -8.585904E+0 27.70289E+0 706.4748E+0 -514.3240E+0 -539.1329E+0 
#		CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
COSCPRO   -9.220700E-13 -1.993169E-12 8.196655E-13 2.903033E-12 -1.202093E-12 2.465062E-12 -1.188900E-12 -2.770316E-13 7.435271E-15 
#		CB, OG, HB1, HB2, HG1
COSCSER   1.343444E+10 -15.83418E+0 -7.151059E+0 -3.452623E+0 18.82841E+0 
#		CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
COSCTHR   1.224036E+10 -2.607688E+0 -59.39882E+0 7.094278E+0 -140.5441E+0 -140.5441E+0 48.15736E+0 50.16150E+0 
#		CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
COSCTRP   2.792140E+9 86.35494E+0 -311.6045E+0 -241.9300E+0 1126.451E+0 -117.0851E+0 680.5591E+0 2346.958E+0 -1991.188E+0 -1703.393E+0 0.273516E+0 -0.129640E+0 63.25015E+0 -433.9794E+0 -72.11506E+0 -3752.310E+0 546.9818E+0 3716.286E+0 
#		CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
COSCTYR   2.168048E+9 -14.65845E+0 144.0287E+0 140.8543E+0 -772.6612E+0 -818.8749E+0 1483.087E+0 -627.4218E+0 4.936549E+0 7.582530E+0 -10.03187E+0 -6.032619E+0 163.2986E+0 186.1979E+0 22.74437E+0 
#		CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
COSCVAL   7.499961E+9 98.33276E+0 -471.9644E+0 -13.87076E+0 546.6530E+0 -111.8868E+0 -93.61013E+0 -286.5398E+0 203.3460E+0 276.4195E+0 
#                for atoms within a certain cut off distance
#                Type C, H, N, O, S
SPHERE    -180.3050E+0 19.20023E+0 -0.578574E+0 154.4093E+0 145.3762E+0 
#                for ring current effects
#                Phe, Tyr, Trp_1, Trp_2, His
RINGS     0.027622E+0 0.027388E+0 -1.277809E+0 1.236620E+0 0.012079E+0 
# exponents
EXP       -30.0 -32.0 -32.0 -2.0 -6.0 -1.0 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 3 3 2 3 1 0 2 3 3 3 3