# -----------------------------------------------------------------
# define parameters for the fit: constants, coefficients, exponents
# -----------------------------------------------------------------
# constants
# a common constant to all amino acids
CONST     1117.4663E+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   1187.597E+0 1143.716E+0 1286.409E+0 1120.369E+0 403.1968E+0 1456.436E+0 1223.017E+0 6.299766E-8 -2.467642E-8 1177.188E+0 -7.350438E-8 1188.208E+0 948.1818E+0 1009.351E+0 4.865568E-8 1075.983E+0 954.4474E+0 862.5514E+0 890.1331E+0 1143.192E+0 
# coefficients
# for atom distances along the backbone
COBB      -956.5784E+0 4.074913E+12 -277.5845E+0 -7244.329E+0 6.467604E+8 .0E+0 687.1579E+0 -3754.698E+0 2.285771E+13 1.191488E+12 -37.13534E+0 -19.17553E+0 
# for atom distances along the various amino acid side chains
#		CB,  HB1, HB2, HB3
COSCALA   -2804.020E+0 -164.9470E+0 213.5882E+0 -59.40309E+0 
#	   	CB,  CG,  CD,  NE,  CZ,  NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE,  HH11, HH12, HH21, HH22
COSCARG   -2954.523E+0 50.68349E+0 -750.3402E+0 -63.69159E+0 775.0629E+0 -792.7634E+0 -151.2655E+0 727.5968E+0 -232.7808E+0 -79.84519E+0 -74.51105E+0 203.2507E+0 208.7871E+0 35.13312E+0 138.6825E+0 209.0368E+0 34.84071E+0 -88.22805E+0 
#		CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
COSCASN   -2439.728E+0 -127.2787E+0 12.75750E+0 -211.3495E+0 -948.6751E+0 103.8011E+0 34.27625E+0 45.37640E+0 
#	    	CB, CG, OD1, OD2, HB1, HB2
COSCASP   -2592.104E+0 -321.2249E+0 271.9071E+0 278.9030E+0 -276.1750E+0 259.4778E+0 
#		CB, SG, HB1, HB2, HG1
COSCCYS   -5115.893E+0 -837.3214E+0 755.9669E+0 4211.035E+0 6889.290E+0 
#		CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
COSCGLU   -2904.043E+0 31.22511E+0 -344.0772E+0 139.6257E+0 142.6604E+0 -241.7896E+0 293.1012E+0 -92.63638E+0 -82.27590E+0 
#		CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
COSCGLN   -2189.112E+0 -347.5631E+0 -10.52797E+0 58.12353E+0 -182.0797E+0 -983.2092E+0 -920.9229E+0 48.69635E+0 60.25827E+0 90.56932E+0 61.49827E+0 
#		HA2
COSCGLY   -1.327219E-9 
#		CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
COSCHIS   1.263923E-9 -1.516229E-9 2.100304E-9 -5.400374E-10 -1.069363E-9 1.135555E-10 3.386814E-9 -2.351003E-9 2.548599E-9 1.532408E-9 7.339228E-9 -1.908014E-9 
#		CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
COSCILE   -3175.080E+0 1432.221E+0 -391.9354E+0 -1892.522E+0 388.9684E+0 -639.1640E+0 -469.8392E+0 -519.7162E+0 1231.981E+0 -783.3781E+0 1344.646E+0 145.0503E+0 346.8027E+0 
#		CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
COSCLEU   1.373984E-10 1.051668E-9 -3.955536E-10 1.880482E-10 -1.166267E-10 1.176853E-10 -7.248041E-10 9.693595E-10 2.214148E-11 -1.830685E-9 -1.228126E-10 2.517559E-10 5.279505E-11 
#		CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
COSCLYS   -2800.411E+0 -142.1153E+0 -87.73655E+0 8.101736E+0 30.57359E+0 311.0988E+0 -169.3205E+0 -57.20776E+0 -43.00394E+0 -10.17093E+0 -9.711724E+0 -12.44245E+0 -16.80243E+0 -17.28863E+0 -12.55662E+0 -12.95492E+0 
#		CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
COSCMET   -3463.495E+0 274.9520E+0 -407.3289E+0 -2186.900E+0 1835.159E+0 124.5300E+0 -172.8340E+0 -155.9178E+0 2985.659E+0 191.4989E+0 203.1339E+0 
#		CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
COSCPHE   -3291.155E+0 -48.05446E+0 1425.693E+0 -1712.984E+0 5924.362E+0 -5112.337E+0 -486.1407E+0 2330.732E+0 -964.5243E+0 -128.2091E+0 -37.16377E+0 -10422.33E+0 12156.60E+0 -814.6215E+0 
#		CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
COSCPRO   6.601214E-11 2.866592E-11 -5.125458E-11 1.037099E-11 -8.006011E-11 7.074990E-11 6.550652E-11 -4.464887E-13 3.699057E-11 
#		CB, OG, HB1, HB2, HG1
COSCSER   -2707.050E+0 -654.8047E+0 350.4209E+0 -548.6535E+0 2562.676E+0 
#		CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
COSCTHR   -3369.686E+0 695.6125E+0 1621.788E+0 1500.788E+0 -2113.897E+0 -2113.897E+0 450.6958E+0 -1632.392E+0 
#		CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
COSCTRP   -3281.052E+0 -3.546469E+0 -764.7390E+0 -140.2698E+0 2031.582E+0 961.7763E+0 3952.414E+0 -26042.55E+0 -17773.84E+0 153.8101E+0 1327.088E+0 223.0632E+0 -156.5429E+0 854.8418E+0 -416.8131E+0 26671.08E+0 9134.516E+0 18421.75E+0 
#		CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
COSCTYR   -3586.699E+0 -110.4208E+0 833.2178E+0 1235.049E+0 -2536.105E+0 -10665.41E+0 5653.778E+0 -3029.126E+0 262.5015E+0 2056.594E+0 -316.1775E+0 -618.1040E+0 1648.332E+0 10656.92E+0 -265.3283E+0 
#		CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
COSCVAL   -2437.053E+0 -654.2827E+0 -4343.348E+0 -523.0193E+0 -750.2315E+0 -622.2034E+0 1614.085E+0 2509.545E+0 3439.207E+0 791.5502E+0 
#                for atoms within a certain cut off distance
#                Type C, H, N, O, S
SPHERE    7072.792E+0 -398.3684E+0 13368.83E+0 -3253.636E+0 -4089.768E+0 
#                for ring current effects
#                Phe, Tyr, Trp_1, Trp_2, His
RINGS     -6.413367E+6 -6.965544E+6 -9.064846E+6 -5.235574E+6 -7.528565E+6 
# exponents 	 bond_dist=1 =2 sidechainCB sidechainAll sphere rings h-bonds
EXP       -3.0 -32.0 -3.0 -2.0 -7.0 -11.0 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 2 0 1 1 2 2 3 3