# -----------------------------------------------------------------
# define parameters for the fit: constants, coefficients, exponents
# -----------------------------------------------------------------
# constants
# a common constant to all amino acids
CONST     53.72431E+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   33.70603E+0 60.50707E+0 69.72154E+0 85.01703E+0 25.26532E+0 54.91611E+0 13.34390E+0 5.226801E-7 0.000064E+0 74.03408E+0 0.000020E+0 55.91605E+0 -12.91679E+0 65.94613E+0 -0.000013E+0 -11.15723E+0 55.84905E+0 93.68694E+0 -91.27444E+0 192.7388E+0 
# coefficients
# for atom distances along the backbone
COBB      4050.839E+0 635001.3E+0 -4919.436E+0 .0E+0 -79834.76E+0 634790.2E+0 -2791.142E+0 5748.631E+0 -144.6977E+0 41.21132E+0 -193.8805E+0 659.0010E+0 
# for atom distances along the various amino acid side chains
#		CB,  HB1, HB2, HB3
COSCALA   12539.80E+0 -375.6064E+0 -753.9449E+0 1195.396E+0 
#	   	CB,  CG,  CD,  NE,  CZ,  NH1, NH2, HB1, HB2, HG1, HG2, HD1, HD2, HE,  HH11, HH12, HH21, HH22
COSCARG   6032.487E+0 73.69310E+0 932.8913E+0 20.97248E+0 -478.3708E+0 -229.8058E+0 496.8002E+0 -23.14761E+0 -36.95162E+0 -64.17810E+0 -63.59595E+0 -332.7980E+0 -343.0009E+0 -89.67020E+0 130.1556E+0 131.2589E+0 -114.6879E+0 -133.1622E+0 
#		CB, CG, OD1, ND2, HB1, HB2, HD21, HD22
COSCASN   11962.28E+0 -20.55161E+0 -111.2448E+0 -115.0495E+0 -250.6262E+0 -261.4872E+0 52.96244E+0 -17.32986E+0 
#	    	CB, CG, OD1, OD2, HB1, HB2
COSCASP   12212.95E+0 -118.0988E+0 -85.89554E+0 -79.75080E+0 -280.6996E+0 -329.0946E+0 
#		CB, SG, HB1, HB2, HG1
COSCCYS   2811.949E+0 -1481.001E+0 -84.71934E+0 -22.37371E+0 4001.166E+0 
#		CB, CG, CD, OE1, OE2, HB1, HB2, HG1, HG2
COSCGLU   6895.047E+0 463.2729E+0 0.256765E+0 -23.31931E+0 -42.64773E+0 36.87955E+0 71.11521E+0 -112.3458E+0 -107.9006E+0 
#		CB, CG, CD, OE1, NE2, HB1, HB2, HG1, HG2, HE21, HE22
COSCGLN   12635.05E+0 715.8498E+0 -449.9296E+0 48.89375E+0 212.9662E+0 -240.2374E+0 -264.9900E+0 -342.1482E+0 -327.3892E+0 -64.94484E+0 -88.36078E+0 
#		HA2
COSCGLY   6.446315E-7 
#		CB, CG, ND1, CD2, CE1, NE2, HB1, HB2, HD1, HD2, HE1, HE2
COSCHIS   5.596179E-6 1.669652E-6 -0.000014E+0 -5.922726E-6 6.476080E-6 -2.177052E-7 6.771418E-6 3.437622E-6 5.058728E-6 -4.506451E-6 -8.191835E-7 -4.987947E-6 
#		CB, CG1, CG2, CD, HB, HG11, HG12, HG21, HG22, HG23, HD1, HD2, HD3
COSCILE   8367.230E+0 996.1766E+0 1471.344E+0 3758.813E+0 -287.8486E+0 -406.4808E+0 -346.6858E+0 -1058.100E+0 -359.7811E+0 -703.5796E+0 -3111.496E+0 -892.2660E+0 -1005.864E+0 
#		CB, CG, CD1, CD2, HB1, HB2, HG1, HD11, HD12, HD13, HD21, HD22, HD23
COSCLEU   2.208092E-6 9.030627E-8 -4.427943E-8 1.683326E-6 -1.253868E-7 1.212129E-7 -3.413769E-7 1.168205E-6 2.900373E-7 9.273271E-8 -5.656010E-7 1.288174E-6 7.913123E-7 
#		CB, CG, CD, CE, NZ, HB1, HB2, HG1, HG2, HD1, HD2, HE1, HE2, HZ1, HZ2, HZ3
COSCLYS   8952.446E+0 638.8877E+0 125.9786E+0 252.4040E+0 -1173.727E+0 -127.1725E+0 -128.3850E+0 -281.1144E+0 -263.9927E+0 -120.9331E+0 -122.4550E+0 -91.02467E+0 -82.37575E+0 353.1311E+0 278.8741E+0 284.5165E+0 
#		CB, CG, SD, CE, HB1, HB2, HG1, HG2, HE1, HE2, HE3
COSCMET   4331.802E+0 1442.452E+0 -627.6692E+0 -98.72290E+0 148.3068E+0 210.9023E+0 -390.9882E+0 -368.9427E+0 618.9889E+0 -77.69034E+0 -78.28895E+0 
#		CB, CG, CD1, CD2, CE1, CE2, CZ, HB1, HB2, HD1, HD2, HE1, HE2, HZ
COSCPHE   10300.39E+0 -515.6005E+0 1626.844E+0 -871.8606E+0 54.35327E+0 7251.111E+0 -7971.176E+0 -108.8819E+0 -151.9479E+0 -419.1728E+0 -175.1774E+0 430.3663E+0 -1137.590E+0 344.3972E+0 
#		CB, CG, CD, HB1, HB2, HG1, HG2, HD1, HD2
COSCPRO   -3.896404E-8 1.208613E-7 -2.724725E-7 -2.008103E-7 -9.309018E-8 5.250435E-9 3.841748E-8 -1.240145E-7 -1.647600E-7 
#		CB, OG, HB1, HB2, HG1
COSCSER   6041.513E+0 -248.9407E+0 35.81283E+0 176.9476E+0 978.8985E+0 
#		CB, OG1, CG2, HB, HG1, HG21, HG22, HG23
COSCTHR   4770.233E+0 308.0853E+0 -1588.363E+0 278.5943E+0 -1604.871E+0 -1604.871E+0 1064.655E+0 962.4965E+0 
#		CB, CG, CD1, CD2, NE1, CE2, CE3, CZ2, CZ3, CH2, HB1, HB2, HD1, HE1, HE3, HZ2, HZ3, HH2
COSCTRP   14741.32E+0 -292.1965E+0 3134.732E+0 -2657.930E+0 -13729.80E+0 5094.395E+0 2247.976E+0 10328.43E+0 -2453.029E+0 -8302.255E+0 -362.6606E+0 -436.1062E+0 -348.0058E+0 1572.561E+0 -675.3873E+0 20157.61E+0 9062.612E+0 -23717.56E+0 
#		CB, CG, CD1, CD2, CE1, CE2, CZ, OH, HB1, HB2, HD1, HD2, HE1, HE2, HH
COSCTYR   3539.438E+0 1769.192E+0 -578.8601E+0 -369.0312E+0 -5522.861E+0 -3528.022E+0 430.1755E+0 -4063.570E+0 361.2373E+0 441.1118E+0 -163.5643E+0 -251.8266E+0 8080.123E+0 5832.097E+0 860.3416E+0 
#		CB, CG1, CG2, HB, HG11, HG12, HG13, HG21, HG22, HG23
COSCVAL   11165.18E+0 -812.9340E+0 -3257.356E+0 125.2493E+0 -2568.940E+0 764.2742E+0 714.9751E+0 -1949.471E+0 1625.442E+0 1621.261E+0 
#                for atoms within a certain cut off distance
#                Type C, H, N, O, S
SPHERE    -634657.3E+0 79855.10E+0 -100474.7E+0 148976.9E+0 1.790397E+6 
#                for ring current effects
#                Phe, Tyr, Trp_1, Trp_2, His
RINGS     2.855632E+16 3.262289E+16 6.972751E+15 -1.107059E+17 5.969254E+15 
# exponents
EXP       -11.0 -5.0 -5.0 -2.0 -11.0 -27.0 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    2 1 2 0 1 1 2 2 3 3 3 3