#include <stdlib.h> #include <stdio.h> #include <string.h> #include <math.h> /************************************************************/ void createTitleResidueTpl(FILE* fout) { fprintf(fout,"Begin Title\n"); fprintf(fout," Residue : PDB type atom Amber type atom charge of atom\n"); fprintf(fout,"End\n"); } /************************************************************/ void createListResidueTpl(FILE* fout) { fprintf(fout,"Begin Residue List\n"); fprintf(fout,"HOH\n"); fprintf(fout,"T3P\n"); fprintf(fout,"T3H\n"); fprintf(fout,"T4P\n"); fprintf(fout,"T4E\n"); fprintf(fout,"T5P\n"); fprintf(fout,"IB+\n"); fprintf(fout,"Ca+\n"); fprintf(fout,"Cl-\n"); fprintf(fout,"Na+\n"); fprintf(fout,"Mg+\n"); fprintf(fout,"K+\n"); fprintf(fout,"Rb+\n"); fprintf(fout,"Cs+\n"); fprintf(fout,"Li+\n"); fprintf(fout,"Zn+\n"); fprintf(fout,"Sr+\n"); fprintf(fout,"Ba+\n"); fprintf(fout,"URE\n"); fprintf(fout,"ACE\n"); fprintf(fout,"NME\n"); fprintf(fout,"NHE\n"); fprintf(fout,"NH2\n"); fprintf(fout,"ALA\n"); fprintf(fout,"GLY\n"); fprintf(fout,"SER\n"); fprintf(fout,"THR\n"); fprintf(fout,"LEU\n"); fprintf(fout,"ILE\n"); fprintf(fout,"VAL\n"); fprintf(fout,"ASN\n"); fprintf(fout,"GLN\n"); fprintf(fout,"ARG\n"); fprintf(fout,"HID\n"); fprintf(fout,"HIE\n"); fprintf(fout,"HIP\n"); fprintf(fout,"TRP\n"); fprintf(fout,"PHE\n"); fprintf(fout,"TYR\n"); fprintf(fout,"GLU\n"); fprintf(fout,"ASP\n"); fprintf(fout,"LYP\n"); fprintf(fout,"ORN\n"); fprintf(fout,"DAB\n"); fprintf(fout,"LYN\n"); fprintf(fout,"PRO\n"); fprintf(fout,"HYP\n"); fprintf(fout,"CYN\n"); fprintf(fout,"CYM\n"); fprintf(fout,"CYX\n"); fprintf(fout,"CYS2\n"); fprintf(fout,"MET\n"); fprintf(fout,"ASH\n"); fprintf(fout,"GLH\n"); fprintf(fout,"CALA\n"); fprintf(fout,"CGLY\n"); fprintf(fout,"CSER\n"); fprintf(fout,"CTHR\n"); fprintf(fout,"CLEU\n"); fprintf(fout,"CILE\n"); fprintf(fout,"CVAL\n"); fprintf(fout,"CASN\n"); fprintf(fout,"CGLN\n"); fprintf(fout,"CARG\n"); fprintf(fout,"CHID\n"); fprintf(fout,"CHIE\n"); fprintf(fout,"CHIP\n"); fprintf(fout,"CTRP\n"); fprintf(fout,"CPHE\n"); fprintf(fout,"CTYR\n"); fprintf(fout,"CGLU\n"); fprintf(fout,"CASP\n"); fprintf(fout,"CLYP\n"); fprintf(fout,"CPRO\n"); fprintf(fout,"CCYN\n"); fprintf(fout,"CCYX\n"); fprintf(fout,"CMET\n"); fprintf(fout,"NALA\n"); fprintf(fout,"NGLY\n"); fprintf(fout,"NSER\n"); fprintf(fout,"NTHR\n"); fprintf(fout,"NLEU\n"); fprintf(fout,"NILE\n"); fprintf(fout,"NVAL\n"); fprintf(fout,"NASN\n"); fprintf(fout,"NGLN\n"); fprintf(fout,"NARG\n"); fprintf(fout,"NHID\n"); fprintf(fout,"NHIE\n"); fprintf(fout,"NHIP\n"); fprintf(fout,"NTRP\n"); fprintf(fout,"NPHE\n"); fprintf(fout,"NTYR\n"); fprintf(fout,"NGLU\n"); fprintf(fout,"NASP\n"); fprintf(fout,"NLYP\n"); fprintf(fout,"NPRO\n"); fprintf(fout,"NCYN\n"); fprintf(fout,"NCYX\n"); fprintf(fout,"NMET\n"); fprintf(fout,"DA5\n"); fprintf(fout,"DA\n"); fprintf(fout,"DA3\n"); fprintf(fout,"DAN\n"); fprintf(fout,"RA5\n"); fprintf(fout,"RA\n"); fprintf(fout,"RA3\n"); fprintf(fout,"RAN\n"); fprintf(fout,"DT5\n"); fprintf(fout,"DT\n"); fprintf(fout,"DT3\n"); fprintf(fout,"DTN\n"); fprintf(fout,"RU5\n"); fprintf(fout,"RU\n"); fprintf(fout,"RU3\n"); fprintf(fout,"RUN\n"); fprintf(fout,"DG5\n"); fprintf(fout,"DG\n"); fprintf(fout,"DG3\n"); fprintf(fout,"DGN\n"); fprintf(fout,"RG5\n"); fprintf(fout,"RG\n"); fprintf(fout,"RG3\n"); fprintf(fout,"RGN\n"); fprintf(fout,"DC5\n"); fprintf(fout,"DC\n"); fprintf(fout,"DC3\n"); fprintf(fout,"DCN\n"); fprintf(fout,"RC5\n"); fprintf(fout,"RC\n"); fprintf(fout,"RC3\n"); fprintf(fout,"RCN\n"); fprintf(fout,"End\n"); } /************************************************************/ void createResidueTpl(FILE* fout) { fprintf(fout,"Begin HOH Residue\n"); fprintf(fout,"OW OW -0.834\n"); fprintf(fout,"HW1 HW 0.417 \n"); fprintf(fout,"HW2 HW 0.417 \n"); fprintf(fout,"End\n"); fprintf(fout,"Begin T3P Residue\n"); fprintf(fout,"OW OW -0.834\n"); fprintf(fout,"HW1 HW 0.417 \n"); fprintf(fout,"HW2 HW 0.417 \n"); fprintf(fout,"End\n"); fprintf(fout,"Begin T3H Residue\n"); fprintf(fout,"OW OW -0.834\n"); fprintf(fout,"HW1 HW 0.417 \n"); fprintf(fout,"HW2 HW 0.417 \n"); fprintf(fout,"End\n"); fprintf(fout,"Begin T4P Residue\n"); fprintf(fout,"OW OW 0.000 \n"); fprintf(fout,"HW2 HW 0.520 \n"); fprintf(fout,"HW3 HW 0.520 \n"); fprintf(fout,"MW4 MW -1.040\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin T4E Residue\n"); fprintf(fout,"OW OW 0.000 \n"); fprintf(fout,"HW1 HW 0.52422\n"); fprintf(fout,"HW2 HW 0.52422\n"); fprintf(fout,"MW MW -1.04844\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin T5P Residue\n"); fprintf(fout,"OW OW 0.000 \n"); fprintf(fout,"HW1 HW 0.241 \n"); fprintf(fout,"HW2 HW 0.241 \n"); fprintf(fout,"LP1 MW -0.241\n"); fprintf(fout,"LP2 MW -0.241\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin IB+ Residue\n"); fprintf(fout,"IB IB 1.00000\n"); fprintf(fout,"IB IB 1.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Ca+ Residue\n"); fprintf(fout,"Ca Ca 2.00000\n"); fprintf(fout,"Ca Ca 2.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Cl- Residue\n"); fprintf(fout,"Cl Cl -1.00000\n"); fprintf(fout,"Cl Cl -1.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Na+ Residue\n"); fprintf(fout,"Na Na 1.00000\n"); fprintf(fout,"Na Na 1.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Mg+ Residue\n"); fprintf(fout,"Mg Mg 2.00000\n"); fprintf(fout,"Mg Mg 2.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin K+ Residue\n"); fprintf(fout,"K K 1.00000\n"); fprintf(fout,"K K 1.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Rb+ Residue\n"); fprintf(fout,"Rb Rb 1.00000\n"); fprintf(fout,"Rb Rb 1.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Cs+ Residue\n"); fprintf(fout,"CS Cs 1.00000\n"); fprintf(fout,"CS Cs 1.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Li+ Residue\n"); fprintf(fout,"Li Li 1.00000\n"); fprintf(fout,"Li Li 1.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Zn+ Residue\n"); fprintf(fout,"Zn Zn 2.00000\n"); fprintf(fout,"Zn Zn 2.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Sr+ Residue\n"); fprintf(fout,"Sr Sr 2.00000\n"); fprintf(fout,"Sr Sr 2.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin Ba+ Residue\n"); fprintf(fout,"Ba Ba 2.00000\n"); fprintf(fout,"Ba Ba 2.00000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin URE Residue\n"); fprintf(fout,"C C 0.880229\n"); fprintf(fout,"O O -0.613359\n"); fprintf(fout,"N1 N -0.923545\n"); fprintf(fout,"H11 H 0.395055\n"); fprintf(fout,"H12 H 0.395055\n"); fprintf(fout,"N2 N -0.923545\n"); fprintf(fout,"H21 H 0.395055\n"); fprintf(fout,"H22 H 0.395055\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin ACE Residue\n"); fprintf(fout,"HH31 HC 0.11230\n"); fprintf(fout,"CH3 CT -0.36620\n"); fprintf(fout,"HH32 HC 0.11230\n"); fprintf(fout,"HH33 HC 0.11230\n"); fprintf(fout,"C C 0.59720\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NME Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CH3 CT -0.14900\n"); fprintf(fout,"HH31 H1 0.09760\n"); fprintf(fout,"HH32 H1 0.09760\n"); fprintf(fout,"HH33 H1 0.09760\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NHE Residue\n"); fprintf(fout,"N N -0.46300\n"); fprintf(fout,"H1 H 0.23150\n"); fprintf(fout,"H2 H 0.23150\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NH2 Residue\n"); fprintf(fout,"N N -0.46300\n"); fprintf(fout,"H1 H 0.23150\n"); fprintf(fout,"H2 H 0.23150\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin ALA Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT 0.03370\n"); fprintf(fout,"HA H1 0.08230\n"); fprintf(fout,"CB CT -0.18250\n"); fprintf(fout,"HB1 HC 0.06030\n"); fprintf(fout,"HB2 HC 0.06030\n"); fprintf(fout,"HB3 HC 0.06030\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin GLY Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.02520\n"); fprintf(fout,"HA1 H1 0.06980\n"); fprintf(fout,"HA2 H1 0.06980\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin SER Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.02490\n"); fprintf(fout,"HA H1 0.08430\n"); fprintf(fout,"CB CT 0.21170\n"); fprintf(fout,"HB1 H1 0.03520\n"); fprintf(fout,"HB2 H1 0.03520\n"); fprintf(fout,"OG OH -0.65460\n"); fprintf(fout,"HG HO 0.42750\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin THR Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.03890\n"); fprintf(fout,"HA H1 0.10070\n"); fprintf(fout,"CB CT 0.36540\n"); fprintf(fout,"HB H1 0.00430\n"); fprintf(fout,"CG2 CT -0.24380\n"); fprintf(fout,"HG21 HC 0.06420\n"); fprintf(fout,"HG22 HC 0.06420\n"); fprintf(fout,"HG23 HC 0.06420\n"); fprintf(fout,"OG1 OH -0.67610\n"); fprintf(fout,"HG1 HO 0.41020\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin LEU Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.05180\n"); fprintf(fout,"HA H1 0.09220\n"); fprintf(fout,"CB CT -0.11020\n"); fprintf(fout,"HB1 HC 0.04570\n"); fprintf(fout,"HB2 HC 0.04570\n"); fprintf(fout,"CG CT 0.35310\n"); fprintf(fout,"HG HC -0.03610\n"); fprintf(fout,"CD1 CT -0.41210\n"); fprintf(fout,"HD11 HC 0.10000\n"); fprintf(fout,"HD12 HC 0.10000\n"); fprintf(fout,"HD13 HC 0.10000\n"); fprintf(fout,"CD2 CT -0.41210\n"); fprintf(fout,"HD21 HC 0.10000\n"); fprintf(fout,"HD22 HC 0.10000\n"); fprintf(fout,"HD23 HC 0.10000\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin ILE Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.05970\n"); fprintf(fout,"HA H1 0.08690\n"); fprintf(fout,"CB CT 0.13030\n"); fprintf(fout,"HB HC 0.01870\n"); fprintf(fout,"CG2 CT -0.32040\n"); fprintf(fout,"HG21 HC 0.08820\n"); fprintf(fout,"HG22 HC 0.08820\n"); fprintf(fout,"HG23 HC 0.08820\n"); fprintf(fout,"CG1 CT -0.04300\n"); fprintf(fout,"HG11 HC 0.02360\n"); fprintf(fout,"HG12 HC 0.02360\n"); fprintf(fout,"CD CT -0.06600\n"); fprintf(fout,"HD1 HC 0.01860\n"); fprintf(fout,"HD2 HC 0.01860\n"); fprintf(fout,"HD3 HC 0.01860\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin VAL Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.08750\n"); fprintf(fout,"HA H1 0.09690\n"); fprintf(fout,"CB CT 0.29850\n"); fprintf(fout,"HB HC -0.02970\n"); fprintf(fout,"CG1 CT -0.31920\n"); fprintf(fout,"HG11 HC 0.07910\n"); fprintf(fout,"HG12 HC 0.07910\n"); fprintf(fout,"HG13 HC 0.07910\n"); fprintf(fout,"CG2 CT -0.31920\n"); fprintf(fout,"HG21 HC 0.07910\n"); fprintf(fout,"HG22 HC 0.07910\n"); fprintf(fout,"HG23 HC 0.07910\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin ASN Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT 0.01430\n"); fprintf(fout,"HA H1 0.10480\n"); fprintf(fout,"CB CT -0.20410\n"); fprintf(fout,"HB1 HC 0.07970\n"); fprintf(fout,"HB2 HC 0.07970\n"); fprintf(fout,"CG C 0.71300\n"); fprintf(fout,"OD1 O -0.59310\n"); fprintf(fout,"ND2 N -0.91910\n"); fprintf(fout,"HD21 H 0.41960\n"); fprintf(fout,"HD22 H 0.41960\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin GLN Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.00310\n"); fprintf(fout,"HA H1 0.08500\n"); fprintf(fout,"CB CT -0.00360\n"); fprintf(fout,"HB1 HC 0.01710\n"); fprintf(fout,"HB2 HC 0.01710\n"); fprintf(fout,"CG CT -0.06450\n"); fprintf(fout,"HG1 HC 0.03520\n"); fprintf(fout,"HG2 HC 0.03520\n"); fprintf(fout,"CD C 0.69510\n"); fprintf(fout,"OE1 O -0.60860\n"); fprintf(fout,"NE2 N -0.94070\n"); fprintf(fout,"HE21 H 0.42510\n"); fprintf(fout,"HE22 H 0.42510\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin ARG Residue\n"); fprintf(fout,"N N -0.34790\n"); fprintf(fout,"H H 0.27470\n"); fprintf(fout,"CA CT -0.26370\n"); fprintf(fout,"HA H1 0.15600\n"); fprintf(fout,"CB CT -0.00070\n"); fprintf(fout,"HB1 HC 0.03270\n"); fprintf(fout,"HB2 HC 0.03270\n"); fprintf(fout,"CG CT 0.03900\n"); fprintf(fout,"HG1 HC 0.02850\n"); fprintf(fout,"HG2 HC 0.02850\n"); fprintf(fout,"CD CT 0.04860\n"); fprintf(fout,"HD1 H1 0.06870\n"); fprintf(fout,"HD2 H1 0.06870\n"); fprintf(fout,"NE N2 -0.52950\n"); fprintf(fout,"HE H 0.34560\n"); fprintf(fout,"CZ CA 0.80760\n"); fprintf(fout,"NH1 N2 -0.86270\n"); fprintf(fout,"HH11 H 0.44780\n"); fprintf(fout,"HH12 H 0.44780\n"); fprintf(fout,"NH2 N2 -0.86270\n"); fprintf(fout,"HH21 H 0.44780\n"); fprintf(fout,"HH22 H 0.44780\n"); fprintf(fout,"C C 0.73410\n"); fprintf(fout,"O O -0.58940\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin HID Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT 0.01880\n"); fprintf(fout,"HA H1 0.08810\n"); fprintf(fout,"CB CT -0.04620\n"); fprintf(fout,"HB1 HC 0.04020\n"); fprintf(fout,"HB2 HC 0.04020\n"); fprintf(fout,"CG CC -0.02660\n"); fprintf(fout,"ND1 NA -0.38110\n"); fprintf(fout,"HD1 H 0.36490\n"); fprintf(fout,"CE1 CR 0.20570\n"); fprintf(fout,"HE1 H5 0.13920\n"); fprintf(fout,"NE2 NB -0.57270\n"); fprintf(fout,"CD2 CV 0.12920\n"); fprintf(fout,"HD2 H4 0.11470\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin HIE Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.05810\n"); fprintf(fout,"HA H1 0.13600\n"); fprintf(fout,"CB CT -0.00740\n"); fprintf(fout,"HB1 HC 0.03670\n"); fprintf(fout,"HB2 HC 0.03670\n"); fprintf(fout,"CG CC 0.18680\n"); fprintf(fout,"ND1 NB -0.54320\n"); fprintf(fout,"CE1 CR 0.16350\n"); fprintf(fout,"HE1 H5 0.14350\n"); fprintf(fout,"NE2 NA -0.27950\n"); fprintf(fout,"HE2 H 0.33390\n"); fprintf(fout,"CD2 CW -0.22070\n"); fprintf(fout,"HD2 H4 0.18620\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin HIP Residue\n"); fprintf(fout,"N N -0.34790\n"); fprintf(fout,"H H 0.27470\n"); fprintf(fout,"CA CT -0.13540\n"); fprintf(fout,"HA H1 0.12120\n"); fprintf(fout,"CB CT -0.04140\n"); fprintf(fout,"HB1 HC 0.08100\n"); fprintf(fout,"HB2 HC 0.08100\n"); fprintf(fout,"CG CC -0.00120\n"); fprintf(fout,"ND1 NA -0.15130\n"); fprintf(fout,"HD1 H 0.38660\n"); fprintf(fout,"CE1 CR -0.01700\n"); fprintf(fout,"HE1 H5 0.26810\n"); fprintf(fout,"NE2 NA -0.17180\n"); fprintf(fout,"HE2 H 0.39110\n"); fprintf(fout,"CD2 CW -0.11410\n"); fprintf(fout,"HD2 H4 0.23170\n"); fprintf(fout,"C C 0.73410\n"); fprintf(fout,"O O -0.58940\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin TRP Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.02750\n"); fprintf(fout,"HA H1 0.11230\n"); fprintf(fout,"CB CT -0.00500\n"); fprintf(fout,"HB1 HC 0.03390\n"); fprintf(fout,"HB2 HC 0.03390\n"); fprintf(fout,"CG C* -0.14150\n"); fprintf(fout,"CD1 CW -0.16380\n"); fprintf(fout,"HD1 H4 0.20620\n"); fprintf(fout,"NE1 NA -0.34180\n"); fprintf(fout,"HE1 H 0.34120\n"); fprintf(fout,"CE2 CN 0.13800\n"); fprintf(fout,"CZ2 CA -0.26010\n"); fprintf(fout,"HZ2 HA 0.15720\n"); fprintf(fout,"CH2 CA -0.11340\n"); fprintf(fout,"HH2 HA 0.14170\n"); fprintf(fout,"CZ3 CA -0.19720\n"); fprintf(fout,"HZ3 HA 0.14470\n"); fprintf(fout,"CE3 CA -0.23870\n"); fprintf(fout,"HE3 HA 0.17000\n"); fprintf(fout,"CD2 CB 0.12430\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin PHE Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.00240\n"); fprintf(fout,"HA H1 0.09780\n"); fprintf(fout,"CB CT -0.03430\n"); fprintf(fout,"HB1 HC 0.02950\n"); fprintf(fout,"HB2 HC 0.02950\n"); fprintf(fout,"CG CA 0.01180\n"); fprintf(fout,"CD1 CA -0.12560\n"); fprintf(fout,"HD1 HA 0.13300\n"); fprintf(fout,"CE1 CA -0.17040\n"); fprintf(fout,"HE1 HA 0.14300\n"); fprintf(fout,"CZ CA -0.10720\n"); fprintf(fout,"HZ HA 0.12970\n"); fprintf(fout,"CE2 CA -0.17040\n"); fprintf(fout,"HE2 HA 0.14300\n"); fprintf(fout,"CD2 CA -0.12560\n"); fprintf(fout,"HD2 HA 0.13300\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin TYR Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.00140\n"); fprintf(fout,"HA H1 0.08760\n"); fprintf(fout,"CB CT -0.01520\n"); fprintf(fout,"HB1 HC 0.02950\n"); fprintf(fout,"HB2 HC 0.02950\n"); fprintf(fout,"CG CA -0.00110\n"); fprintf(fout,"CD1 CA -0.19060\n"); fprintf(fout,"HD1 HA 0.16990\n"); fprintf(fout,"CE1 CA -0.23410\n"); fprintf(fout,"HE1 HA 0.16560\n"); fprintf(fout,"CZ C 0.32260\n"); fprintf(fout,"OH OH -0.55790\n"); fprintf(fout,"HH HO 0.39920\n"); fprintf(fout,"CE2 CA -0.23410\n"); fprintf(fout,"HE2 HA 0.16560\n"); fprintf(fout,"CD2 CA -0.19060\n"); fprintf(fout,"HD2 HA 0.16990\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin GLU Residue\n"); fprintf(fout,"N N -0.51630\n"); fprintf(fout,"H H 0.29360\n"); fprintf(fout,"CA CT 0.03970\n"); fprintf(fout,"HA H1 0.11050\n"); fprintf(fout,"CB CT 0.05600\n"); fprintf(fout,"HB1 HC -0.01730\n"); fprintf(fout,"HB2 HC -0.01730\n"); fprintf(fout,"CG CT 0.01360\n"); fprintf(fout,"HG1 HC -0.04250\n"); fprintf(fout,"HG2 HC -0.04250\n"); fprintf(fout,"CD C 0.80540\n"); fprintf(fout,"OE1 O2 -0.81880\n"); fprintf(fout,"OE2 O2 -0.81880\n"); fprintf(fout,"C C 0.53660\n"); fprintf(fout,"O O -0.58190\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin ASP Residue\n"); fprintf(fout,"N N -0.51630\n"); fprintf(fout,"H H 0.29360\n"); fprintf(fout,"CA CT 0.03810\n"); fprintf(fout,"HA H1 0.08800\n"); fprintf(fout,"CB CT -0.03030\n"); fprintf(fout,"HB1 HC -0.01220\n"); fprintf(fout,"HB2 HC -0.01220\n"); fprintf(fout,"CG C 0.79940\n"); fprintf(fout,"OD1 O2 -0.80140\n"); fprintf(fout,"OD2 O2 -0.80140\n"); fprintf(fout,"C C 0.53660\n"); fprintf(fout,"O O -0.58190\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin LYP Residue\n"); fprintf(fout,"N N -0.34790\n"); fprintf(fout,"H H 0.27470\n"); fprintf(fout,"CA CT -0.24000\n"); fprintf(fout,"HA H1 0.14260\n"); fprintf(fout,"CB CT -0.00940\n"); fprintf(fout,"HB1 HC 0.03620\n"); fprintf(fout,"HB2 HC 0.03620\n"); fprintf(fout,"CG CT 0.01870\n"); fprintf(fout,"HG1 HC 0.01030\n"); fprintf(fout,"HG2 HC 0.01030\n"); fprintf(fout,"CD CT -0.04790\n"); fprintf(fout,"HD1 HC 0.06210\n"); fprintf(fout,"HD2 HC 0.06210\n"); fprintf(fout,"CE CT -0.01430\n"); fprintf(fout,"HE1 HP 0.11350\n"); fprintf(fout,"HE2 HP 0.11350\n"); fprintf(fout,"NZ N3 -0.38540\n"); fprintf(fout,"HZ1 H 0.34000\n"); fprintf(fout,"HZ2 H 0.34000\n"); fprintf(fout,"HZ3 H 0.34000\n"); fprintf(fout,"C C 0.73410\n"); fprintf(fout,"O O -0.58940\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin ORN Residue\n"); fprintf(fout,"N N -0.34790\n"); fprintf(fout,"H H 0.27470\n"); fprintf(fout,"CA CT -0.24000\n"); fprintf(fout,"HA H1 0.14260\n"); fprintf(fout,"CB CT 0.00990\n"); fprintf(fout,"HB1 HC 0.03620\n"); fprintf(fout,"HB2 HC 0.03620\n"); fprintf(fout,"CG CT -0.02790\n"); fprintf(fout,"HG1 HC 0.06210\n"); fprintf(fout,"HG2 HC 0.06210\n"); fprintf(fout,"CD CT -0.01430\n"); fprintf(fout,"HD1 HP 0.11350\n"); fprintf(fout,"HD2 HP 0.11350\n"); fprintf(fout,"NE N3 -0.38540\n"); fprintf(fout,"HE1 H 0.34000\n"); fprintf(fout,"HE2 H 0.34000\n"); fprintf(fout,"HE3 H 0.34000\n"); fprintf(fout,"C C 0.73410\n"); fprintf(fout,"O O -0.58940\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DAB Residue\n"); fprintf(fout,"N N -0.34790\n"); fprintf(fout,"H H 0.27470\n"); fprintf(fout,"CA CT -0.24000\n"); fprintf(fout,"HA H1 0.14260\n"); fprintf(fout,"CB CT 0.02920\n"); fprintf(fout,"HB1 HC 0.07470\n"); fprintf(fout,"HB2 HC 0.07470\n"); fprintf(fout,"CG CT -0.01430\n"); fprintf(fout,"HG1 HP 0.11350\n"); fprintf(fout,"HG2 HP 0.11350\n"); fprintf(fout,"ND N3 -0.38540\n"); fprintf(fout,"HD1 H 0.34000\n"); fprintf(fout,"HD2 H 0.34000\n"); fprintf(fout,"HD3 H 0.34000\n"); fprintf(fout,"C C 0.73410\n"); fprintf(fout,"O O -0.58940\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin LYN Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.07206\n"); fprintf(fout,"HA H1 0.09940\n"); fprintf(fout,"CB CT -0.04845\n"); fprintf(fout,"HB1 HC 0.03400\n"); fprintf(fout,"HB2 HC 0.03400\n"); fprintf(fout,"CG CT 0.06612\n"); fprintf(fout,"HG1 HC 0.01041\n"); fprintf(fout,"HG2 HC 0.01041\n"); fprintf(fout,"CD CT -0.03768\n"); fprintf(fout,"HD1 HC 0.01155\n"); fprintf(fout,"HD2 HC 0.01155\n"); fprintf(fout,"CE CT 0.32604\n"); fprintf(fout,"HE1 HP -0.03358\n"); fprintf(fout,"HE2 HP -0.03358\n"); fprintf(fout,"NZ N3 -1.03581\n"); fprintf(fout,"HZ1 H 0.38604\n"); fprintf(fout,"HZ2 H 0.38604\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin PRO Residue\n"); fprintf(fout,"N N -0.25480\n"); fprintf(fout,"CD CT 0.01920\n"); fprintf(fout,"HD1 H1 0.03910\n"); fprintf(fout,"HD2 H1 0.03910\n"); fprintf(fout,"CG CT 0.01890\n"); fprintf(fout,"HG1 HC 0.02130\n"); fprintf(fout,"HG2 HC 0.02130\n"); fprintf(fout,"CB CT -0.00700\n"); fprintf(fout,"HB1 HC 0.02530\n"); fprintf(fout,"HB2 HC 0.02530\n"); fprintf(fout,"CA CT -0.02660\n"); fprintf(fout,"HA H1 0.06410\n"); fprintf(fout,"C C 0.58960\n"); fprintf(fout,"O O -0.57480\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin HYP Residue\n"); fprintf(fout,"N N -0.25480\n"); fprintf(fout,"CD2 CT 0.05950\n"); fprintf(fout,"HD21 H1 0.07000\n"); fprintf(fout,"HD22 H1 0.07000\n"); fprintf(fout,"CG CT 0.04000\n"); fprintf(fout,"HG H1 0.04160\n"); fprintf(fout,"OD1 OH -0.61340\n"); fprintf(fout,"HD1 HO 0.38510\n"); fprintf(fout,"CB CT 0.02030\n"); fprintf(fout,"HB1 HC 0.04260\n"); fprintf(fout,"HB2 HC 0.04260\n"); fprintf(fout,"CA CT 0.00470\n"); fprintf(fout,"HA H1 0.07700\n"); fprintf(fout,"C C 0.58960\n"); fprintf(fout,"O O -0.57480\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CYN Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT 0.02130\n"); fprintf(fout,"HA H1 0.11240\n"); fprintf(fout,"CB CT -0.12310\n"); fprintf(fout,"HB1 H1 0.11120\n"); fprintf(fout,"HB2 H1 0.11120\n"); fprintf(fout,"SG SH -0.31190\n"); fprintf(fout,"HG HS 0.19330\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CYM Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.03510\n"); fprintf(fout,"HA H1 0.05080\n"); fprintf(fout,"CB CT -0.24130\n"); fprintf(fout,"HB1 H1 0.11220\n"); fprintf(fout,"HB2 H1 0.11220\n"); fprintf(fout,"SG SH -0.88440\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CYX Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT 0.04290\n"); fprintf(fout,"HA H1 0.07660\n"); fprintf(fout,"CB CT -0.07900\n"); fprintf(fout,"HB1 H1 0.09100\n"); fprintf(fout,"HB2 H1 0.09100\n"); fprintf(fout,"SG S -0.10810\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CYS2 Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT 0.04290\n"); fprintf(fout,"HA H1 0.07660\n"); fprintf(fout,"CB CT -0.07900\n"); fprintf(fout,"HB1 H1 0.09100\n"); fprintf(fout,"HB2 H1 0.09100\n"); fprintf(fout,"SG S -0.10810\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin MET Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT -0.02370\n"); fprintf(fout,"HA H1 0.08800\n"); fprintf(fout,"CB CT 0.03420\n"); fprintf(fout,"HB1 HC 0.02410\n"); fprintf(fout,"HB2 HC 0.02410\n"); fprintf(fout,"CG CT 0.00180\n"); fprintf(fout,"HG1 H1 0.04400\n"); fprintf(fout,"HG2 H1 0.04400\n"); fprintf(fout,"SD S -0.27370\n"); fprintf(fout,"CE CT -0.05360\n"); fprintf(fout,"HE1 H1 0.06840\n"); fprintf(fout,"HE2 H1 0.06840\n"); fprintf(fout,"HE3 H1 0.06840\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin ASH Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT 0.03410\n"); fprintf(fout,"HA H1 0.08640\n"); fprintf(fout,"CB CT -0.03160\n"); fprintf(fout,"HB1 HC 0.04880\n"); fprintf(fout,"HB2 HC 0.04880\n"); fprintf(fout,"CG C 0.64620\n"); fprintf(fout,"OD1 O -0.55540\n"); fprintf(fout,"OD2 OH -0.63760\n"); fprintf(fout,"HD2 HO 0.47470\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin GLH Residue\n"); fprintf(fout,"N N -0.41570\n"); fprintf(fout,"H H 0.27190\n"); fprintf(fout,"CA CT 0.01450\n"); fprintf(fout,"HA H1 0.07790\n"); fprintf(fout,"CB CT -0.00710\n"); fprintf(fout,"HB1 HC 0.02560\n"); fprintf(fout,"HB2 HC 0.02560\n"); fprintf(fout,"CG CT -0.01740\n"); fprintf(fout,"HG1 HC 0.04300\n"); fprintf(fout,"HG2 HC 0.04300\n"); fprintf(fout,"CD C 0.68010\n"); fprintf(fout,"OE1 O -0.58380\n"); fprintf(fout,"OE2 OH -0.65110\n"); fprintf(fout,"HE2 HO 0.46410\n"); fprintf(fout,"C C 0.59730\n"); fprintf(fout,"O O -0.56790\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CALA Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.17470\n"); fprintf(fout,"HA H1 0.10670\n"); fprintf(fout,"CB CT -0.20930\n"); fprintf(fout,"HB1 HC 0.07640\n"); fprintf(fout,"HB2 HC 0.07640\n"); fprintf(fout,"HB3 HC 0.07640\n"); fprintf(fout,"C C 0.77310\n"); fprintf(fout,"OC1 O2 -0.80550\n"); fprintf(fout,"OC2 O2 -0.80550\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CGLY Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.24930\n"); fprintf(fout,"HA1 H1 0.10560\n"); fprintf(fout,"HA2 H1 0.10560\n"); fprintf(fout,"C C 0.72310\n"); fprintf(fout,"OC1 O2 -0.78550\n"); fprintf(fout,"OC2 O2 -0.78550\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CSER Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.27220\n"); fprintf(fout,"HA H1 0.13040\n"); fprintf(fout,"CB CT 0.11230\n"); fprintf(fout,"HB1 H1 0.08130\n"); fprintf(fout,"HB2 H1 0.08130\n"); fprintf(fout,"OG OH -0.65140\n"); fprintf(fout,"HG HO 0.44740\n"); fprintf(fout,"C C 0.81130\n"); fprintf(fout,"OC1 O2 -0.81320\n"); fprintf(fout,"OC2 O2 -0.81320\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CTHR Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.24200\n"); fprintf(fout,"HA H1 0.12070\n"); fprintf(fout,"CB CT 0.30250\n"); fprintf(fout,"HB H1 0.00780\n"); fprintf(fout,"CG2 CT -0.18530\n"); fprintf(fout,"HG21 HC 0.05860\n"); fprintf(fout,"HG22 HC 0.05860\n"); fprintf(fout,"HG23 HC 0.05860\n"); fprintf(fout,"OG1 OH -0.64960\n"); fprintf(fout,"HG1 HO 0.41190\n"); fprintf(fout,"C C 0.78100\n"); fprintf(fout,"OC1 O2 -0.80440\n"); fprintf(fout,"OC2 O2 -0.80440\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CLEU Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.28470\n"); fprintf(fout,"HA H1 0.13460\n"); fprintf(fout,"CB CT -0.24690\n"); fprintf(fout,"HB1 HC 0.09740\n"); fprintf(fout,"HB2 HC 0.09740\n"); fprintf(fout,"CG CT 0.37060\n"); fprintf(fout,"HG HC -0.03740\n"); fprintf(fout,"CD1 CT -0.41630\n"); fprintf(fout,"HD11 HC 0.10380\n"); fprintf(fout,"HD12 HC 0.10380\n"); fprintf(fout,"HD13 HC 0.10380\n"); fprintf(fout,"CD2 CT -0.41630\n"); fprintf(fout,"HD21 HC 0.10380\n"); fprintf(fout,"HD22 HC 0.10380\n"); fprintf(fout,"HD23 HC 0.10380\n"); fprintf(fout,"C C 0.83260\n"); fprintf(fout,"OC1 O2 -0.81990\n"); fprintf(fout,"OC2 O2 -0.81990\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CILE Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.31000\n"); fprintf(fout,"HA H1 0.13750\n"); fprintf(fout,"CB CT 0.03630\n"); fprintf(fout,"HB HC 0.07660\n"); fprintf(fout,"CG2 CT -0.34980\n"); fprintf(fout,"HG21 HC 0.10210\n"); fprintf(fout,"HG22 HC 0.10210\n"); fprintf(fout,"HG23 HC 0.10210\n"); fprintf(fout,"CG1 CT -0.03230\n"); fprintf(fout,"HG11 HC 0.03210\n"); fprintf(fout,"HG12 HC 0.03210\n"); fprintf(fout,"CD CT -0.06990\n"); fprintf(fout,"HD1 HC 0.01960\n"); fprintf(fout,"HD2 HC 0.01960\n"); fprintf(fout,"HD3 HC 0.01960\n"); fprintf(fout,"C C 0.83430\n"); fprintf(fout,"OC1 O2 -0.81900\n"); fprintf(fout,"OC2 O2 -0.81900\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CVAL Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.34380\n"); fprintf(fout,"HA H1 0.14380\n"); fprintf(fout,"CB CT 0.19400\n"); fprintf(fout,"HB HC 0.03080\n"); fprintf(fout,"CG1 CT -0.30640\n"); fprintf(fout,"HG11 HC 0.08360\n"); fprintf(fout,"HG12 HC 0.08360\n"); fprintf(fout,"HG13 HC 0.08360\n"); fprintf(fout,"CG2 CT -0.30640\n"); fprintf(fout,"HG21 HC 0.08360\n"); fprintf(fout,"HG22 HC 0.08360\n"); fprintf(fout,"HG23 HC 0.08360\n"); fprintf(fout,"C C 0.83500\n"); fprintf(fout,"OC1 O2 -0.81730\n"); fprintf(fout,"OC2 O2 -0.81730\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CASN Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.20800\n"); fprintf(fout,"HA H1 0.13580\n"); fprintf(fout,"CB CT -0.22990\n"); fprintf(fout,"HB1 HC 0.10230\n"); fprintf(fout,"HB2 HC 0.10230\n"); fprintf(fout,"CG C 0.71530\n"); fprintf(fout,"OD1 O -0.60100\n"); fprintf(fout,"ND2 N -0.90840\n"); fprintf(fout,"HD21 H 0.41500\n"); fprintf(fout,"HD22 H 0.41500\n"); fprintf(fout,"C C 0.80500\n"); fprintf(fout,"OC1 O2 -0.81470\n"); fprintf(fout,"OC2 O2 -0.81470\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CGLN Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.22480\n"); fprintf(fout,"HA H1 0.12320\n"); fprintf(fout,"CB CT -0.06640\n"); fprintf(fout,"HB1 HC 0.04520\n"); fprintf(fout,"HB2 HC 0.04520\n"); fprintf(fout,"CG CT -0.02100\n"); fprintf(fout,"HG1 HC 0.02030\n"); fprintf(fout,"HG2 HC 0.02030\n"); fprintf(fout,"CD C 0.70930\n"); fprintf(fout,"OE1 O -0.60980\n"); fprintf(fout,"NE2 N -0.95740\n"); fprintf(fout,"HE21 H 0.43040\n"); fprintf(fout,"HE22 H 0.43040\n"); fprintf(fout,"C C 0.77750\n"); fprintf(fout,"OC1 O2 -0.80420\n"); fprintf(fout,"OC2 O2 -0.80420\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CARG Residue\n"); fprintf(fout,"N N -0.34810\n"); fprintf(fout,"H H 0.27640\n"); fprintf(fout,"CA CT -0.30680\n"); fprintf(fout,"HA H1 0.14470\n"); fprintf(fout,"CB CT -0.03740\n"); fprintf(fout,"HB1 HC 0.03710\n"); fprintf(fout,"HB2 HC 0.03710\n"); fprintf(fout,"CG CT 0.07440\n"); fprintf(fout,"HG1 HC 0.01850\n"); fprintf(fout,"HG2 HC 0.01850\n"); fprintf(fout,"CD CT 0.11140\n"); fprintf(fout,"HD1 H1 0.04680\n"); fprintf(fout,"HD2 H1 0.04680\n"); fprintf(fout,"NE N2 -0.55640\n"); fprintf(fout,"HE H 0.34790\n"); fprintf(fout,"CZ CA 0.83680\n"); fprintf(fout,"NH1 N2 -0.87370\n"); fprintf(fout,"HH11 H 0.44930\n"); fprintf(fout,"HH12 H 0.44930\n"); fprintf(fout,"NH2 N2 -0.87370\n"); fprintf(fout,"HH21 H 0.44930\n"); fprintf(fout,"HH22 H 0.44930\n"); fprintf(fout,"C C 0.85570\n"); fprintf(fout,"OC1 O2 -0.82660\n"); fprintf(fout,"OC2 O2 -0.82660\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CHID Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.17390\n"); fprintf(fout,"HA H1 0.11000\n"); fprintf(fout,"CB CT -0.10460\n"); fprintf(fout,"HB1 HC 0.05650\n"); fprintf(fout,"HB2 HC 0.05650\n"); fprintf(fout,"CG CC 0.02930\n"); fprintf(fout,"ND1 NA -0.38920\n"); fprintf(fout,"HD1 H 0.37550\n"); fprintf(fout,"CE1 CR 0.19250\n"); fprintf(fout,"HE1 H5 0.14180\n"); fprintf(fout,"NE2 NB -0.56290\n"); fprintf(fout,"CD2 CV 0.10010\n"); fprintf(fout,"HD2 H4 0.12410\n"); fprintf(fout,"C C 0.76150\n"); fprintf(fout,"OC1 O2 -0.80160\n"); fprintf(fout,"OC2 O2 -0.80160\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CHIE Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.26990\n"); fprintf(fout,"HA H1 0.16500\n"); fprintf(fout,"CB CT -0.10680\n"); fprintf(fout,"HB1 HC 0.06200\n"); fprintf(fout,"HB2 HC 0.06200\n"); fprintf(fout,"CG CC 0.27240\n"); fprintf(fout,"ND1 NB -0.55170\n"); fprintf(fout,"CE1 CR 0.15580\n"); fprintf(fout,"HE1 H5 0.14480\n"); fprintf(fout,"NE2 NA -0.26700\n"); fprintf(fout,"HE2 H 0.33190\n"); fprintf(fout,"CD2 CW -0.25880\n"); fprintf(fout,"HD2 H4 0.19570\n"); fprintf(fout,"C C 0.79160\n"); fprintf(fout,"OC1 O2 -0.80650\n"); fprintf(fout,"OC2 O2 -0.80650\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CHIP Residue\n"); fprintf(fout,"N N -0.34810\n"); fprintf(fout,"H H 0.27640\n"); fprintf(fout,"CA CT -0.14450\n"); fprintf(fout,"HA H1 0.11150\n"); fprintf(fout,"CB CT -0.08000\n"); fprintf(fout,"HB1 HC 0.08680\n"); fprintf(fout,"HB2 HC 0.08680\n"); fprintf(fout,"CG CC 0.02980\n"); fprintf(fout,"ND1 NA -0.15010\n"); fprintf(fout,"HD1 H 0.38830\n"); fprintf(fout,"CE1 CR -0.02510\n"); fprintf(fout,"HE1 H5 0.26940\n"); fprintf(fout,"NE2 NA -0.16830\n"); fprintf(fout,"HE2 H 0.39130\n"); fprintf(fout,"CD2 CW -0.12560\n"); fprintf(fout,"HD2 H4 0.23360\n"); fprintf(fout,"C C 0.80320\n"); fprintf(fout,"OC1 O2 -0.81770\n"); fprintf(fout,"OC2 O2 -0.81770\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CTRP Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.20840\n"); fprintf(fout,"HA H1 0.12720\n"); fprintf(fout,"CB CT -0.07420\n"); fprintf(fout,"HB1 HC 0.04970\n"); fprintf(fout,"HB2 HC 0.04970\n"); fprintf(fout,"CG C* -0.07960\n"); fprintf(fout,"CD1 CW -0.18080\n"); fprintf(fout,"HD1 H4 0.20430\n"); fprintf(fout,"NE1 NA -0.33160\n"); fprintf(fout,"HE1 H 0.34130\n"); fprintf(fout,"CE2 CN 0.12220\n"); fprintf(fout,"CZ2 CA -0.25940\n"); fprintf(fout,"HZ2 HA 0.15670\n"); fprintf(fout,"CH2 CA -0.10200\n"); fprintf(fout,"HH2 HA 0.14010\n"); fprintf(fout,"CZ3 CA -0.22870\n"); fprintf(fout,"HZ3 HA 0.15070\n"); fprintf(fout,"CE3 CA -0.18370\n"); fprintf(fout,"HE3 HA 0.14910\n"); fprintf(fout,"CD2 CB 0.10780\n"); fprintf(fout,"C C 0.76580\n"); fprintf(fout,"OC1 O2 -0.80110\n"); fprintf(fout,"OC2 O2 -0.80110\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CPHE Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.18250\n"); fprintf(fout,"HA H1 0.10980\n"); fprintf(fout,"CB CT -0.09590\n"); fprintf(fout,"HB1 HC 0.04430\n"); fprintf(fout,"HB2 HC 0.04430\n"); fprintf(fout,"CG CA 0.05520\n"); fprintf(fout,"CD1 CA -0.13000\n"); fprintf(fout,"HD1 HA 0.14080\n"); fprintf(fout,"CE1 CA -0.18470\n"); fprintf(fout,"HE1 HA 0.14610\n"); fprintf(fout,"CZ CA -0.09440\n"); fprintf(fout,"HZ HA 0.12800\n"); fprintf(fout,"CE2 CA -0.18470\n"); fprintf(fout,"HE2 HA 0.14610\n"); fprintf(fout,"CD2 CA -0.13000\n"); fprintf(fout,"HD2 HA 0.14080\n"); fprintf(fout,"C C 0.76600\n"); fprintf(fout,"OC1 O2 -0.80260\n"); fprintf(fout,"OC2 O2 -0.80260\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CTYR Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.20150\n"); fprintf(fout,"HA H1 0.10920\n"); fprintf(fout,"CB CT -0.07520\n"); fprintf(fout,"HB1 HC 0.04900\n"); fprintf(fout,"HB2 HC 0.04900\n"); fprintf(fout,"CG CA 0.02430\n"); fprintf(fout,"CD1 CA -0.19220\n"); fprintf(fout,"HD1 HA 0.17800\n"); fprintf(fout,"CE1 CA -0.24580\n"); fprintf(fout,"HE1 HA 0.16730\n"); fprintf(fout,"CZ C 0.33950\n"); fprintf(fout,"OH OH -0.56430\n"); fprintf(fout,"HH HO 0.40170\n"); fprintf(fout,"CE2 CA -0.24580\n"); fprintf(fout,"HE2 HA 0.16730\n"); fprintf(fout,"CD2 CA -0.19220\n"); fprintf(fout,"HD2 HA 0.17800\n"); fprintf(fout,"C C 0.78170\n"); fprintf(fout,"OC1 O2 -0.80700\n"); fprintf(fout,"OC2 O2 -0.80700\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CGLU Residue\n"); fprintf(fout,"N N -0.51920\n"); fprintf(fout,"H H 0.30550\n"); fprintf(fout,"CA CT -0.20590\n"); fprintf(fout,"HA H1 0.13990\n"); fprintf(fout,"CB CT 0.00710\n"); fprintf(fout,"HB1 HC -0.00780\n"); fprintf(fout,"HB2 HC -0.00780\n"); fprintf(fout,"CG CT 0.06750\n"); fprintf(fout,"HG1 HC -0.05480\n"); fprintf(fout,"HG2 HC -0.05480\n"); fprintf(fout,"CD C 0.81830\n"); fprintf(fout,"OE1 O2 -0.82200\n"); fprintf(fout,"OE2 O2 -0.82200\n"); fprintf(fout,"C C 0.74200\n"); fprintf(fout,"OC1 O2 -0.79300\n"); fprintf(fout,"OC2 O2 -0.79300\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CASP Residue\n"); fprintf(fout,"N N -0.51920\n"); fprintf(fout,"H H 0.30550\n"); fprintf(fout,"CA CT -0.18170\n"); fprintf(fout,"HA H1 0.10460\n"); fprintf(fout,"CB CT -0.06770\n"); fprintf(fout,"HB1 HC -0.02120\n"); fprintf(fout,"HB2 HC -0.02120\n"); fprintf(fout,"CG C 0.88510\n"); fprintf(fout,"OD1 O2 -0.81620\n"); fprintf(fout,"OD2 O2 -0.81620\n"); fprintf(fout,"C C 0.72560\n"); fprintf(fout,"OC1 O2 -0.78870\n"); fprintf(fout,"OC2 O2 -0.78870\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CLYP Residue\n"); fprintf(fout,"N N -0.34810\n"); fprintf(fout,"H H 0.27640\n"); fprintf(fout,"CA CT -0.29030\n"); fprintf(fout,"HA H1 0.14380\n"); fprintf(fout,"CB CT -0.05380\n"); fprintf(fout,"HB1 HC 0.04820\n"); fprintf(fout,"HB2 HC 0.04820\n"); fprintf(fout,"CG CT 0.02270\n"); fprintf(fout,"HG1 HC 0.01340\n"); fprintf(fout,"HG2 HC 0.01340\n"); fprintf(fout,"CD CT -0.03920\n"); fprintf(fout,"HD1 HC 0.06110\n"); fprintf(fout,"HD2 HC 0.06110\n"); fprintf(fout,"CE CT -0.01760\n"); fprintf(fout,"HE1 HP 0.11210\n"); fprintf(fout,"HE2 HP 0.11210\n"); fprintf(fout,"NZ N3 -0.37410\n"); fprintf(fout,"HZ1 H 0.33740\n"); fprintf(fout,"HZ2 H 0.33740\n"); fprintf(fout,"HZ3 H 0.33740\n"); fprintf(fout,"C C 0.84880\n"); fprintf(fout,"OC1 O2 -0.82520\n"); fprintf(fout,"OC2 O2 -0.82520\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CPRO Residue\n"); fprintf(fout,"N N -0.28020\n"); fprintf(fout,"CD CT 0.04340\n"); fprintf(fout,"HD1 H1 0.03310\n"); fprintf(fout,"HD2 H1 0.03310\n"); fprintf(fout,"CG CT 0.04660\n"); fprintf(fout,"HG1 HC 0.01720\n"); fprintf(fout,"HG2 HC 0.01720\n"); fprintf(fout,"CB CT -0.05430\n"); fprintf(fout,"HB1 HC 0.03810\n"); fprintf(fout,"HB2 HC 0.03810\n"); fprintf(fout,"CA CT -0.13360\n"); fprintf(fout,"HA H1 0.07760\n"); fprintf(fout,"C C 0.66310\n"); fprintf(fout,"OC1 O2 -0.76970\n"); fprintf(fout,"OC2 O2 -0.76970\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CCYN Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.16350\n"); fprintf(fout,"HA H1 0.13960\n"); fprintf(fout,"CB CT -0.19960\n"); fprintf(fout,"HB1 H1 0.14370\n"); fprintf(fout,"HB2 H1 0.14370\n"); fprintf(fout,"SG SH -0.31020\n"); fprintf(fout,"HG HS 0.20680\n"); fprintf(fout,"C C 0.74970\n"); fprintf(fout,"OC1 O2 -0.79810\n"); fprintf(fout,"OC2 O2 -0.79810\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CCYX Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.13180\n"); fprintf(fout,"HA H1 0.09380\n"); fprintf(fout,"CB CT -0.19430\n"); fprintf(fout,"HB1 H1 0.12280\n"); fprintf(fout,"HB2 H1 0.12280\n"); fprintf(fout,"SG S -0.05290\n"); fprintf(fout,"C C 0.76180\n"); fprintf(fout,"OC1 O2 -0.80410\n"); fprintf(fout,"OC2 O2 -0.80410\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin CMET Residue\n"); fprintf(fout,"N N -0.38210\n"); fprintf(fout,"H H 0.26810\n"); fprintf(fout,"CA CT -0.25970\n"); fprintf(fout,"HA H1 0.12770\n"); fprintf(fout,"CB CT -0.02360\n"); fprintf(fout,"HB1 HC 0.04800\n"); fprintf(fout,"HB2 HC 0.04800\n"); fprintf(fout,"CG CT 0.04920\n"); fprintf(fout,"HG1 H1 0.03170\n"); fprintf(fout,"HG2 H1 0.03170\n"); fprintf(fout,"SD S -0.26920\n"); fprintf(fout,"CE CT -0.03760\n"); fprintf(fout,"HE1 H1 0.06250\n"); fprintf(fout,"HE2 H1 0.06250\n"); fprintf(fout,"HE3 H1 0.06250\n"); fprintf(fout,"C C 0.80130\n"); fprintf(fout,"OC1 O2 -0.81050\n"); fprintf(fout,"OC2 O2 -0.81050\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NALA Residue\n"); fprintf(fout,"N N3 0.14140\n"); fprintf(fout,"H1 H 0.19970\n"); fprintf(fout,"H2 H 0.19970\n"); fprintf(fout,"H3 H 0.19970\n"); fprintf(fout,"CA CT 0.09620\n"); fprintf(fout,"HA HP 0.08890\n"); fprintf(fout,"CB CT -0.05970\n"); fprintf(fout,"HB1 HC 0.03000\n"); fprintf(fout,"HB2 HC 0.03000\n"); fprintf(fout,"HB3 HC 0.03000\n"); fprintf(fout,"C C 0.61630\n"); fprintf(fout,"O O -0.57220\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NGLY Residue\n"); fprintf(fout,"N N3 0.29430\n"); fprintf(fout,"H1 H 0.16420\n"); fprintf(fout,"H2 H 0.16420\n"); fprintf(fout,"H3 H 0.16420\n"); fprintf(fout,"CA CT -0.01000\n"); fprintf(fout,"HA1 HP 0.08950\n"); fprintf(fout,"HA2 HP 0.08950\n"); fprintf(fout,"C C 0.61630\n"); fprintf(fout,"O O -0.57220\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NSER Residue\n"); fprintf(fout,"N N3 0.18490\n"); fprintf(fout,"H1 H 0.18980\n"); fprintf(fout,"H2 H 0.18980\n"); fprintf(fout,"H3 H 0.18980\n"); fprintf(fout,"CA CT 0.05670\n"); fprintf(fout,"HA HP 0.07820\n"); fprintf(fout,"CB CT 0.25960\n"); fprintf(fout,"HB1 H1 0.02730\n"); fprintf(fout,"HB2 H1 0.02730\n"); fprintf(fout,"OG OH -0.67140\n"); fprintf(fout,"HG HO 0.42390\n"); fprintf(fout,"C C 0.61630\n"); fprintf(fout,"O O -0.57220\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NTHR Residue\n"); fprintf(fout,"N N3 0.18120\n"); fprintf(fout,"H1 H 0.19340\n"); fprintf(fout,"H2 H 0.19340\n"); fprintf(fout,"H3 H 0.19340\n"); fprintf(fout,"CA CT 0.00340\n"); fprintf(fout,"HA HP 0.10870\n"); fprintf(fout,"CB CT 0.45140\n"); fprintf(fout,"HB H1 -0.03230\n"); fprintf(fout,"CG2 CT -0.25540\n"); fprintf(fout,"HG21 HC 0.06270\n"); fprintf(fout,"HG22 HC 0.06270\n"); fprintf(fout,"HG23 HC 0.06270\n"); fprintf(fout,"OG1 OH -0.67640\n"); fprintf(fout,"HG1 HO 0.40700\n"); fprintf(fout,"C C 0.61630\n"); fprintf(fout,"O O -0.57220\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NLEU Residue\n"); fprintf(fout,"N N3 0.10100\n"); fprintf(fout,"H1 H 0.21480\n"); fprintf(fout,"H2 H 0.21480\n"); fprintf(fout,"H3 H 0.21480\n"); fprintf(fout,"CA CT 0.01040\n"); fprintf(fout,"HA HP 0.10530\n"); fprintf(fout,"CB CT -0.02440\n"); fprintf(fout,"HB1 HC 0.02560\n"); fprintf(fout,"HB2 HC 0.02560\n"); fprintf(fout,"CG CT 0.34210\n"); fprintf(fout,"HG HC -0.03800\n"); fprintf(fout,"CD1 CT -0.41060\n"); fprintf(fout,"HD11 HC 0.09800\n"); fprintf(fout,"HD12 HC 0.09800\n"); fprintf(fout,"HD13 HC 0.09800\n"); fprintf(fout,"CD2 CT -0.41040\n"); fprintf(fout,"HD21 HC 0.09800\n"); fprintf(fout,"HD22 HC 0.09800\n"); fprintf(fout,"HD23 HC 0.09800\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NILE Residue\n"); fprintf(fout,"N N3 0.03110\n"); fprintf(fout,"H1 H 0.23290\n"); fprintf(fout,"H2 H 0.23290\n"); fprintf(fout,"H3 H 0.23290\n"); fprintf(fout,"CA CT 0.02570\n"); fprintf(fout,"HA HP 0.10310\n"); fprintf(fout,"CB CT 0.18850\n"); fprintf(fout,"HB HC 0.02130\n"); fprintf(fout,"CG2 CT -0.37200\n"); fprintf(fout,"HG21 HC 0.09470\n"); fprintf(fout,"HG22 HC 0.09470\n"); fprintf(fout,"HG23 HC 0.09470\n"); fprintf(fout,"CG1 CT -0.03870\n"); fprintf(fout,"HG11 HC 0.02010\n"); fprintf(fout,"HG12 HC 0.02010\n"); fprintf(fout,"CD CT -0.09080\n"); fprintf(fout,"HD1 HC 0.02260\n"); fprintf(fout,"HD2 HC 0.02260\n"); fprintf(fout,"HD3 HC 0.02260\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NVAL Residue\n"); fprintf(fout,"N N3 0.05770\n"); fprintf(fout,"H1 H 0.22720\n"); fprintf(fout,"H2 H 0.22720\n"); fprintf(fout,"H3 H 0.22720\n"); fprintf(fout,"CA CT -0.00540\n"); fprintf(fout,"HA HP 0.10930\n"); fprintf(fout,"CB CT 0.31960\n"); fprintf(fout,"HB HC -0.02210\n"); fprintf(fout,"CG1 CT -0.31290\n"); fprintf(fout,"HG11 HC 0.07350\n"); fprintf(fout,"HG12 HC 0.07350\n"); fprintf(fout,"HG13 HC 0.07350\n"); fprintf(fout,"CG2 CT -0.31290\n"); fprintf(fout,"HG21 HC 0.07350\n"); fprintf(fout,"HG22 HC 0.07350\n"); fprintf(fout,"HG23 HC 0.07350\n"); fprintf(fout,"C C 0.61630\n"); fprintf(fout,"O O -0.57220\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NASN Residue\n"); fprintf(fout,"N N3 0.18010\n"); fprintf(fout,"H1 H 0.19210\n"); fprintf(fout,"H2 H 0.19210\n"); fprintf(fout,"H3 H 0.19210\n"); fprintf(fout,"CA CT 0.03680\n"); fprintf(fout,"HA HP 0.12310\n"); fprintf(fout,"CB CT -0.02830\n"); fprintf(fout,"HB1 HC 0.05150\n"); fprintf(fout,"HB2 HC 0.05150\n"); fprintf(fout,"CG C 0.58330\n"); fprintf(fout,"OD1 O -0.57440\n"); fprintf(fout,"ND2 N -0.86340\n"); fprintf(fout,"HD21 H 0.40970\n"); fprintf(fout,"HD22 H 0.40970\n"); fprintf(fout,"C C 0.61630\n"); fprintf(fout,"O O -0.57220\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NGLN Residue\n"); fprintf(fout,"N N3 0.14930\n"); fprintf(fout,"H1 H 0.19960\n"); fprintf(fout,"H2 H 0.19960\n"); fprintf(fout,"H3 H 0.19960\n"); fprintf(fout,"CA CT 0.05360\n"); fprintf(fout,"HA HP 0.10150\n"); fprintf(fout,"CB CT 0.06510\n"); fprintf(fout,"HB1 HC 0.00500\n"); fprintf(fout,"HB2 HC 0.00500\n"); fprintf(fout,"CG CT -0.09030\n"); fprintf(fout,"HG1 HC 0.03310\n"); fprintf(fout,"HG2 HC 0.03310\n"); fprintf(fout,"CD C 0.73540\n"); fprintf(fout,"OE1 O -0.61330\n"); fprintf(fout,"NE2 N -1.00310\n"); fprintf(fout,"HE21 H 0.44290\n"); fprintf(fout,"HE22 H 0.44290\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NARG Residue\n"); fprintf(fout,"N N3 0.13050\n"); fprintf(fout,"H1 H 0.20830\n"); fprintf(fout,"H2 H 0.20830\n"); fprintf(fout,"H3 H 0.20830\n"); fprintf(fout,"CA CT -0.02230\n"); fprintf(fout,"HA HP 0.12420\n"); fprintf(fout,"CB CT 0.01180\n"); fprintf(fout,"HB1 HC 0.02260\n"); fprintf(fout,"HB2 HC 0.02260\n"); fprintf(fout,"CG CT 0.02360\n"); fprintf(fout,"HG1 HC 0.03090\n"); fprintf(fout,"HG2 HC 0.03090\n"); fprintf(fout,"CD CT 0.09350\n"); fprintf(fout,"HD1 H1 0.05270\n"); fprintf(fout,"HD2 H1 0.05270\n"); fprintf(fout,"NE N2 -0.56500\n"); fprintf(fout,"HE H 0.35920\n"); fprintf(fout,"CZ CA 0.82810\n"); fprintf(fout,"NH1 N2 -0.86930\n"); fprintf(fout,"HH11 H 0.44940\n"); fprintf(fout,"HH12 H 0.44940\n"); fprintf(fout,"NH2 N2 -0.86930\n"); fprintf(fout,"HH21 H 0.44940\n"); fprintf(fout,"HH22 H 0.44940\n"); fprintf(fout,"C C 0.72140\n"); fprintf(fout,"O O -0.60130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NHID Residue\n"); fprintf(fout,"N N3 0.15420\n"); fprintf(fout,"H1 H 0.19630\n"); fprintf(fout,"H2 H 0.19630\n"); fprintf(fout,"H3 H 0.19630\n"); fprintf(fout,"CA CT 0.09640\n"); fprintf(fout,"HA HP 0.09580\n"); fprintf(fout,"CB CT 0.02590\n"); fprintf(fout,"HB1 HC 0.02090\n"); fprintf(fout,"HB2 HC 0.02090\n"); fprintf(fout,"CG CC -0.03990\n"); fprintf(fout,"ND1 NA -0.38190\n"); fprintf(fout,"HD1 H 0.36320\n"); fprintf(fout,"CE1 CR 0.21270\n"); fprintf(fout,"HE1 H5 0.13850\n"); fprintf(fout,"NE2 NB -0.57110\n"); fprintf(fout,"CD2 CV 0.10460\n"); fprintf(fout,"HD2 H4 0.12990\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NHIE Residue\n"); fprintf(fout,"N N3 0.14720\n"); fprintf(fout,"H1 H 0.20160\n"); fprintf(fout,"H2 H 0.20160\n"); fprintf(fout,"H3 H 0.20160\n"); fprintf(fout,"CA CT 0.02360\n"); fprintf(fout,"HA HP 0.13800\n"); fprintf(fout,"CB CT 0.04890\n"); fprintf(fout,"HB1 HC 0.02230\n"); fprintf(fout,"HB2 HC 0.02230\n"); fprintf(fout,"CG CC 0.17400\n"); fprintf(fout,"ND1 NB -0.55790\n"); fprintf(fout,"CE1 CR 0.18040\n"); fprintf(fout,"HE1 H5 0.13970\n"); fprintf(fout,"NE2 NA -0.27810\n"); fprintf(fout,"HE2 H 0.33240\n"); fprintf(fout,"CD2 CW -0.23490\n"); fprintf(fout,"HD2 H4 0.19630\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NHIP Residue\n"); fprintf(fout,"N N3 0.25600\n"); fprintf(fout,"H1 H 0.17040\n"); fprintf(fout,"H2 H 0.17040\n"); fprintf(fout,"H3 H 0.17040\n"); fprintf(fout,"CA CT 0.05810\n"); fprintf(fout,"HA HP 0.10470\n"); fprintf(fout,"CB CT 0.04840\n"); fprintf(fout,"HB1 HC 0.05310\n"); fprintf(fout,"HB2 HC 0.05310\n"); fprintf(fout,"CG CC -0.02360\n"); fprintf(fout,"ND1 NA -0.15100\n"); fprintf(fout,"HD1 H 0.38210\n"); fprintf(fout,"CE1 CR -0.00110\n"); fprintf(fout,"HE1 H5 0.26450\n"); fprintf(fout,"NE2 NA -0.17390\n"); fprintf(fout,"HE2 H 0.39210\n"); fprintf(fout,"CD2 CW -0.14330\n"); fprintf(fout,"HD2 H4 0.24950\n"); fprintf(fout,"C C 0.72140\n"); fprintf(fout,"O O -0.60130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NTRP Residue\n"); fprintf(fout,"N N3 0.19130\n"); fprintf(fout,"H1 H 0.18880\n"); fprintf(fout,"H2 H 0.18880\n"); fprintf(fout,"H3 H 0.18880\n"); fprintf(fout,"CA CT 0.04210\n"); fprintf(fout,"HA HP 0.11620\n"); fprintf(fout,"CB CT 0.05430\n"); fprintf(fout,"HB1 HC 0.02220\n"); fprintf(fout,"HB2 HC 0.02220\n"); fprintf(fout,"CG C* -0.16540\n"); fprintf(fout,"CD1 CW -0.17880\n"); fprintf(fout,"HD1 H4 0.21950\n"); fprintf(fout,"NE1 NA -0.34440\n"); fprintf(fout,"HE1 H 0.34120\n"); fprintf(fout,"CE2 CN 0.15750\n"); fprintf(fout,"CZ2 CA -0.27100\n"); fprintf(fout,"HZ2 HA 0.15890\n"); fprintf(fout,"CH2 CA -0.10800\n"); fprintf(fout,"HH2 HA 0.14110\n"); fprintf(fout,"CZ3 CA -0.20340\n"); fprintf(fout,"HZ3 HA 0.14580\n"); fprintf(fout,"CE3 CA -0.22650\n"); fprintf(fout,"HE3 HA 0.16460\n"); fprintf(fout,"CD2 CB 0.11320\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NPHE Residue\n"); fprintf(fout,"N N3 0.17370\n"); fprintf(fout,"H1 H 0.19210\n"); fprintf(fout,"H2 H 0.19210\n"); fprintf(fout,"H3 H 0.19210\n"); fprintf(fout,"CA CT 0.07330\n"); fprintf(fout,"HA HP 0.10410\n"); fprintf(fout,"CB CT 0.03300\n"); fprintf(fout,"HB1 HC 0.01040\n"); fprintf(fout,"HB2 HC 0.01040\n"); fprintf(fout,"CG CA 0.00310\n"); fprintf(fout,"CD1 CA -0.13920\n"); fprintf(fout,"HD1 HA 0.13740\n"); fprintf(fout,"CE1 CA -0.16020\n"); fprintf(fout,"HE1 HA 0.14330\n"); fprintf(fout,"CZ CA -0.12080\n"); fprintf(fout,"HZ HA 0.13290\n"); fprintf(fout,"CE2 CA -0.16030\n"); fprintf(fout,"HE2 HA 0.14330\n"); fprintf(fout,"CD2 CA -0.13910\n"); fprintf(fout,"HD2 HA 0.13740\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NTYR Residue\n"); fprintf(fout,"N N3 0.19400\n"); fprintf(fout,"H1 H 0.18730\n"); fprintf(fout,"H2 H 0.18730\n"); fprintf(fout,"H3 H 0.18730\n"); fprintf(fout,"CA CT 0.05700\n"); fprintf(fout,"HA HP 0.09830\n"); fprintf(fout,"CB CT 0.06590\n"); fprintf(fout,"HB1 HC 0.01020\n"); fprintf(fout,"HB2 HC 0.01020\n"); fprintf(fout,"CG CA -0.02050\n"); fprintf(fout,"CD1 CA -0.20020\n"); fprintf(fout,"HD1 HA 0.17200\n"); fprintf(fout,"CE1 CA -0.22390\n"); fprintf(fout,"HE1 HA 0.16500\n"); fprintf(fout,"CZ C 0.31390\n"); fprintf(fout,"OH OH -0.55780\n"); fprintf(fout,"HH HO 0.40010\n"); fprintf(fout,"CE2 CA -0.22390\n"); fprintf(fout,"HE2 HA 0.16500\n"); fprintf(fout,"CD2 CA -0.20020\n"); fprintf(fout,"HD2 HA 0.17200\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NGLU Residue\n"); fprintf(fout,"N N3 0.00170\n"); fprintf(fout,"H1 H 0.23910\n"); fprintf(fout,"H2 H 0.23910\n"); fprintf(fout,"H3 H 0.23910\n"); fprintf(fout,"CA CT 0.05880\n"); fprintf(fout,"HA HP 0.12020\n"); fprintf(fout,"CB CT 0.09090\n"); fprintf(fout,"HB1 HC -0.02320\n"); fprintf(fout,"HB2 HC -0.02320\n"); fprintf(fout,"CG CT -0.02360\n"); fprintf(fout,"HG1 HC -0.03150\n"); fprintf(fout,"HG2 HC -0.03150\n"); fprintf(fout,"CD C 0.80870\n"); fprintf(fout,"OE1 O2 -0.81890\n"); fprintf(fout,"OE2 O2 -0.81890\n"); fprintf(fout,"C C 0.56210\n"); fprintf(fout,"O O -0.58890\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NASP Residue\n"); fprintf(fout,"N N3 0.07820\n"); fprintf(fout,"H1 H 0.22000\n"); fprintf(fout,"H2 H 0.22000\n"); fprintf(fout,"H3 H 0.22000\n"); fprintf(fout,"CA CT 0.02920\n"); fprintf(fout,"HA HP 0.11410\n"); fprintf(fout,"CB CT -0.02350\n"); fprintf(fout,"HB1 HC -0.01690\n"); fprintf(fout,"HB2 HC -0.01690\n"); fprintf(fout,"CG C 0.81940\n"); fprintf(fout,"OD1 O2 -0.80840\n"); fprintf(fout,"OD2 O2 -0.80840\n"); fprintf(fout,"C C 0.56210\n"); fprintf(fout,"O O -0.58890\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NLYP Residue\n"); fprintf(fout,"N N3 0.09660\n"); fprintf(fout,"H1 H 0.21650\n"); fprintf(fout,"H2 H 0.21650\n"); fprintf(fout,"H3 H 0.21650\n"); fprintf(fout,"CA CT -0.00150\n"); fprintf(fout,"HA HP 0.11800\n"); fprintf(fout,"CB CT 0.02120\n"); fprintf(fout,"HB1 HC 0.02830\n"); fprintf(fout,"HB2 HC 0.02830\n"); fprintf(fout,"CG CT -0.00480\n"); fprintf(fout,"HG1 HC 0.01210\n"); fprintf(fout,"HG2 HC 0.01210\n"); fprintf(fout,"CD CT -0.06080\n"); fprintf(fout,"HD1 HC 0.06330\n"); fprintf(fout,"HD2 HC 0.06330\n"); fprintf(fout,"CE CT -0.01810\n"); fprintf(fout,"HE1 HP 0.11710\n"); fprintf(fout,"HE2 HP 0.11710\n"); fprintf(fout,"NZ N3 -0.37640\n"); fprintf(fout,"HZ1 H 0.33820\n"); fprintf(fout,"HZ2 H 0.33820\n"); fprintf(fout,"HZ3 H 0.33820\n"); fprintf(fout,"C C 0.72140\n"); fprintf(fout,"O O -0.60130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NPRO Residue\n"); fprintf(fout,"N N3 -0.20200\n"); fprintf(fout,"H1 H 0.31200\n"); fprintf(fout,"H2 H 0.31200\n"); fprintf(fout,"CD CT -0.01200\n"); fprintf(fout,"HD1 HP 0.10000\n"); fprintf(fout,"HD2 HP 0.10000\n"); fprintf(fout,"CG CT -0.12100\n"); fprintf(fout,"HG1 HC 0.10000\n"); fprintf(fout,"HG2 HC 0.10000\n"); fprintf(fout,"CB CT -0.11500\n"); fprintf(fout,"HB1 HC 0.10000\n"); fprintf(fout,"HB2 HC 0.10000\n"); fprintf(fout,"CA CT 0.10000\n"); fprintf(fout,"HA HP 0.10000\n"); fprintf(fout,"C C 0.52600\n"); fprintf(fout,"O O -0.50000\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NCYN Residue\n"); fprintf(fout,"N N3 0.13250\n"); fprintf(fout,"H1 H 0.20230\n"); fprintf(fout,"H2 H 0.20230\n"); fprintf(fout,"H3 H 0.20230\n"); fprintf(fout,"CA CT 0.09270\n"); fprintf(fout,"HA HP 0.14110\n"); fprintf(fout,"CB CT -0.11950\n"); fprintf(fout,"HB1 H1 0.11880\n"); fprintf(fout,"HB2 H1 0.11880\n"); fprintf(fout,"SG SH -0.32980\n"); fprintf(fout,"HG HS 0.19750\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NCYX Residue\n"); fprintf(fout,"N N3 0.20690\n"); fprintf(fout,"H1 H 0.18150\n"); fprintf(fout,"H2 H 0.18150\n"); fprintf(fout,"H3 H 0.18150\n"); fprintf(fout,"CA CT 0.10550\n"); fprintf(fout,"HA HP 0.09220\n"); fprintf(fout,"CB CT -0.02770\n"); fprintf(fout,"HB1 H1 0.06800\n"); fprintf(fout,"HB2 H1 0.06800\n"); fprintf(fout,"SG S -0.09840\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin NMET Residue\n"); fprintf(fout,"N N3 0.15920\n"); fprintf(fout,"H1 H 0.19840\n"); fprintf(fout,"H2 H 0.19840\n"); fprintf(fout,"H3 H 0.19840\n"); fprintf(fout,"CA CT 0.02210\n"); fprintf(fout,"HA HP 0.11160\n"); fprintf(fout,"CB CT 0.08650\n"); fprintf(fout,"HB1 HC 0.01250\n"); fprintf(fout,"HB2 HC 0.01250\n"); fprintf(fout,"CG CT 0.03340\n"); fprintf(fout,"HG1 H1 0.02920\n"); fprintf(fout,"HG2 H1 0.02920\n"); fprintf(fout,"SD S -0.27740\n"); fprintf(fout,"CE CT -0.03410\n"); fprintf(fout,"HE1 H1 0.05970\n"); fprintf(fout,"HE2 H1 0.05970\n"); fprintf(fout,"HE3 H1 0.05970\n"); fprintf(fout,"C C 0.61230\n"); fprintf(fout,"O O -0.57130\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DA5 Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.04310\n"); fprintf(fout,"H1' H2 0.18380\n"); fprintf(fout,"N9 N* -0.02680\n"); fprintf(fout,"C8 CK 0.16070\n"); fprintf(fout,"H8 H5 0.18770\n"); fprintf(fout,"N7 NB -0.61750\n"); fprintf(fout,"C5 CB 0.07250\n"); fprintf(fout,"C6 CA 0.68970\n"); fprintf(fout,"N6 N2 -0.91230\n"); fprintf(fout,"H61 H 0.41670\n"); fprintf(fout,"H62 H 0.41670\n"); fprintf(fout,"N1 NC -0.76240\n"); fprintf(fout,"C2 CQ 0.57160\n"); fprintf(fout,"H2 H5 0.05980\n"); fprintf(fout,"N3 NC -0.74170\n"); fprintf(fout,"C4 CB 0.38000\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OS -0.52320\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DA Residue\n"); fprintf(fout,"N N -0.34790\n"); fprintf(fout,"H H 0.27470\n"); fprintf(fout,"CA CT -0.24000\n"); fprintf(fout,"HA H1 0.14260\n"); fprintf(fout,"CB CT 0.02920\n"); fprintf(fout,"HB1 HC 0.07470\n"); fprintf(fout,"HB2 HC 0.07470\n"); fprintf(fout,"CG CT -0.01430\n"); fprintf(fout,"HG1 HP 0.11350\n"); fprintf(fout,"HG2 HP 0.11350\n"); fprintf(fout,"ND N3 -0.38540\n"); fprintf(fout,"HD1 H 0.34000\n"); fprintf(fout,"HD2 H 0.34000\n"); fprintf(fout,"HD3 H 0.34000\n"); fprintf(fout,"C C 0.73410\n"); fprintf(fout,"O O -0.58940\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DA3 Residue\n"); fprintf(fout,"P P 1.16590\n"); fprintf(fout,"O1P O2 -0.77610\n"); fprintf(fout,"O2P O2 -0.77610\n"); fprintf(fout,"O5' OS -0.49540\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.04310\n"); fprintf(fout,"H1' H2 0.18380\n"); fprintf(fout,"N9 N* -0.02680\n"); fprintf(fout,"C8 CK 0.16070\n"); fprintf(fout,"H8 H5 0.18770\n"); fprintf(fout,"N7 NB -0.61750\n"); fprintf(fout,"C5 CB 0.07250\n"); fprintf(fout,"C6 CA 0.68970\n"); fprintf(fout,"N6 N2 -0.91230\n"); fprintf(fout,"H61 H 0.41670\n"); fprintf(fout,"H62 H 0.41670\n"); fprintf(fout,"N1 NC -0.76240\n"); fprintf(fout,"C2 CQ 0.57160\n"); fprintf(fout,"H2 H5 0.05980\n"); fprintf(fout,"N3 NC -0.74170\n"); fprintf(fout,"C4 CB 0.38000\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OH -0.65490\n"); fprintf(fout,"H3T HO 0.43960\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DAN Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.04310\n"); fprintf(fout,"H1' H2 0.18380\n"); fprintf(fout,"N9 N* -0.02680\n"); fprintf(fout,"C8 CK 0.16070\n"); fprintf(fout,"H8 H5 0.18770\n"); fprintf(fout,"N7 NB -0.61750\n"); fprintf(fout,"C5 CB 0.07250\n"); fprintf(fout,"C6 CA 0.68970\n"); fprintf(fout,"N6 N2 -0.91230\n"); fprintf(fout,"H61 H 0.41670\n"); fprintf(fout,"H62 H 0.41670\n"); fprintf(fout,"N1 NC -0.76240\n"); fprintf(fout,"C2 CQ 0.57160\n"); fprintf(fout,"H2 H5 0.05980\n"); fprintf(fout,"N3 NC -0.74170\n"); fprintf(fout,"C4 CB 0.38000\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OH -0.65490\n"); fprintf(fout,"H3T HO 0.43960\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RA5 Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.03940\n"); fprintf(fout,"H1' H2 0.20070\n"); fprintf(fout,"N9 N* -0.02510\n"); fprintf(fout,"C8 CK 0.20060\n"); fprintf(fout,"H8 H5 0.15530\n"); fprintf(fout,"N7 NB -0.60730\n"); fprintf(fout,"C5 CB 0.05150\n"); fprintf(fout,"C6 CA 0.70090\n"); fprintf(fout,"N6 N2 -0.90190\n"); fprintf(fout,"H61 H 0.41150\n"); fprintf(fout,"H62 H 0.41150\n"); fprintf(fout,"N1 NC -0.76150\n"); fprintf(fout,"C2 CQ 0.58750\n"); fprintf(fout,"H2 H5 0.04730\n"); fprintf(fout,"N3 NC -0.69970\n"); fprintf(fout,"C4 CB 0.30530\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OS -0.52460\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RA Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.03940\n"); fprintf(fout,"H1' H2 0.20070\n"); fprintf(fout,"N9 N* -0.02510\n"); fprintf(fout,"C8 CK 0.20060\n"); fprintf(fout,"H8 H5 0.15530\n"); fprintf(fout,"N7 NB -0.60730\n"); fprintf(fout,"C5 CB 0.05150\n"); fprintf(fout,"C6 CA 0.70090\n"); fprintf(fout,"N6 N2 -0.90190\n"); fprintf(fout,"H61 H 0.41150\n"); fprintf(fout,"H62 H 0.41150\n"); fprintf(fout,"N1 NC -0.76150\n"); fprintf(fout,"C2 CQ 0.58750\n"); fprintf(fout,"H2 H5 0.04730\n"); fprintf(fout,"N3 NC -0.69970\n"); fprintf(fout,"C4 CB 0.30530\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OS -0.52460\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RA3 Residue\n"); fprintf(fout,"P P 1.16620\n"); fprintf(fout,"O1P O2 -0.77600\n"); fprintf(fout,"O2P O2 -0.77600\n"); fprintf(fout,"O5' OS -0.49890\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.03940\n"); fprintf(fout,"H1' H2 0.20070\n"); fprintf(fout,"N9 N* -0.02510\n"); fprintf(fout,"C8 CK 0.20060\n"); fprintf(fout,"H8 H5 0.15530\n"); fprintf(fout,"N7 NB -0.60730\n"); fprintf(fout,"C5 CB 0.05150\n"); fprintf(fout,"C6 CA 0.70090\n"); fprintf(fout,"N6 N2 -0.90190\n"); fprintf(fout,"H61 H 0.41150\n"); fprintf(fout,"H62 H 0.41150\n"); fprintf(fout,"N1 NC -0.76150\n"); fprintf(fout,"C2 CQ 0.58750\n"); fprintf(fout,"H2 H5 0.04730\n"); fprintf(fout,"N3 NC -0.69970\n"); fprintf(fout,"C4 CB 0.30530\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OH -0.65410\n"); fprintf(fout,"H3T HO 0.43760\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RAN Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.03940\n"); fprintf(fout,"H1' H2 0.20070\n"); fprintf(fout,"N9 N* -0.02510\n"); fprintf(fout,"C8 CK 0.20060\n"); fprintf(fout,"H8 H5 0.15530\n"); fprintf(fout,"N7 NB -0.60730\n"); fprintf(fout,"C5 CB 0.05150\n"); fprintf(fout,"C6 CA 0.70090\n"); fprintf(fout,"N6 N2 -0.90190\n"); fprintf(fout,"H61 H 0.41150\n"); fprintf(fout,"H62 H 0.41150\n"); fprintf(fout,"N1 NC -0.76150\n"); fprintf(fout,"C2 CQ 0.58750\n"); fprintf(fout,"H2 H5 0.04730\n"); fprintf(fout,"N3 NC -0.69970\n"); fprintf(fout,"C4 CB 0.30530\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OH -0.65410\n"); fprintf(fout,"H3T HO 0.43760\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DT5 Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.06800\n"); fprintf(fout,"H1' H2 0.18040\n"); fprintf(fout,"N1 N* -0.02390\n"); fprintf(fout,"C6 CM -0.22090\n"); fprintf(fout,"H6 H4 0.26070\n"); fprintf(fout,"C5 CM 0.00250\n"); fprintf(fout,"C7 CT -0.22690\n"); fprintf(fout,"H71 HC 0.07700\n"); fprintf(fout,"H72 HC 0.07700\n"); fprintf(fout,"H73 HC 0.07700\n"); fprintf(fout,"C4 C 0.51940\n"); fprintf(fout,"O4 O -0.55630\n"); fprintf(fout,"N3 NA -0.43400\n"); fprintf(fout,"H3 H 0.34200\n"); fprintf(fout,"C2 C 0.56770\n"); fprintf(fout,"O O -0.58810\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OS -0.52320\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DT Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.06800\n"); fprintf(fout,"H1' H2 0.18040\n"); fprintf(fout,"N1 N* -0.02390\n"); fprintf(fout,"C6 CM -0.22090\n"); fprintf(fout,"H6 H4 0.26070\n"); fprintf(fout,"C5 CM 0.00250\n"); fprintf(fout,"C7 CT -0.22690\n"); fprintf(fout,"H71 HC 0.07700\n"); fprintf(fout,"H72 HC 0.07700\n"); fprintf(fout,"H73 HC 0.07700\n"); fprintf(fout,"C4 C 0.51940\n"); fprintf(fout,"O4 O -0.55630\n"); fprintf(fout,"N3 NA -0.43400\n"); fprintf(fout,"H3 H 0.34200\n"); fprintf(fout,"C2 C 0.56770\n"); fprintf(fout,"O O -0.58810\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OS -0.52320\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DT3 Residue\n"); fprintf(fout,"P P 1.16590\n"); fprintf(fout,"O1P O2 -0.77610\n"); fprintf(fout,"O2P O2 -0.77610\n"); fprintf(fout,"O5' OS -0.49540\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.06800\n"); fprintf(fout,"H1' H2 0.18040\n"); fprintf(fout,"N1 N* -0.02390\n"); fprintf(fout,"C6 CM -0.22090\n"); fprintf(fout,"H6 H4 0.26070\n"); fprintf(fout,"C5 CM 0.00250\n"); fprintf(fout,"C7 CT -0.22690\n"); fprintf(fout,"H71 HC 0.07700\n"); fprintf(fout,"H72 HC 0.07700\n"); fprintf(fout,"H73 HC 0.07700\n"); fprintf(fout,"C4 C 0.51940\n"); fprintf(fout,"O4 O -0.55630\n"); fprintf(fout,"N3 NA -0.43400\n"); fprintf(fout,"H3 H 0.34200\n"); fprintf(fout,"C2 C 0.56770\n"); fprintf(fout,"O O -0.58810\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OH -0.65490\n"); fprintf(fout,"H3T HO 0.43960\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DTN Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.06800\n"); fprintf(fout,"H1' H2 0.18040\n"); fprintf(fout,"N1 N* -0.02390\n"); fprintf(fout,"C6 CM -0.22090\n"); fprintf(fout,"H6 H4 0.26070\n"); fprintf(fout,"C5 CM 0.00250\n"); fprintf(fout,"C7 CT -0.22690\n"); fprintf(fout,"H71 HC 0.07700\n"); fprintf(fout,"H72 HC 0.07700\n"); fprintf(fout,"H73 HC 0.07700\n"); fprintf(fout,"C4 C 0.51940\n"); fprintf(fout,"O4 O -0.55630\n"); fprintf(fout,"N3 NA -0.43400\n"); fprintf(fout,"H3 H 0.34200\n"); fprintf(fout,"C2 C 0.56770\n"); fprintf(fout,"O O -0.58810\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OH -0.65490\n"); fprintf(fout,"H3T HO 0.43960\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RU5 Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.06740\n"); fprintf(fout,"H1' H2 0.18240\n"); fprintf(fout,"N1 N* 0.04180\n"); fprintf(fout,"C6 CM -0.11260\n"); fprintf(fout,"H6 H4 0.21880\n"); fprintf(fout,"C5 CM -0.36350\n"); fprintf(fout,"H5 HA 0.18110\n"); fprintf(fout,"C4 C 0.59520\n"); fprintf(fout,"O4 O -0.57610\n"); fprintf(fout,"N3 NA -0.35490\n"); fprintf(fout,"H3 H 0.31540\n"); fprintf(fout,"C2 C 0.46870\n"); fprintf(fout,"O O -0.54770\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OS -0.52460\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RU Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.06740\n"); fprintf(fout,"H1' H2 0.18240\n"); fprintf(fout,"N1 N* 0.04180\n"); fprintf(fout,"C6 CM -0.11260\n"); fprintf(fout,"H6 H4 0.21880\n"); fprintf(fout,"C5 CM -0.36350\n"); fprintf(fout,"H5 HA 0.18110\n"); fprintf(fout,"C4 C 0.59520\n"); fprintf(fout,"O4 O -0.57610\n"); fprintf(fout,"N3 NA -0.35490\n"); fprintf(fout,"H3 H 0.31540\n"); fprintf(fout,"C2 C 0.46870\n"); fprintf(fout,"O O -0.54770\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OS -0.52460\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RU3 Residue\n"); fprintf(fout,"P P 1.16620\n"); fprintf(fout,"O1P O2 -0.77600\n"); fprintf(fout,"O2P O2 -0.77600\n"); fprintf(fout,"O5' OS -0.49890\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.06740\n"); fprintf(fout,"H1' H2 0.18240\n"); fprintf(fout,"N1 N* 0.04180\n"); fprintf(fout,"C6 CM -0.11260\n"); fprintf(fout,"H6 H4 0.21880\n"); fprintf(fout,"C5 CM -0.36350\n"); fprintf(fout,"H5 HA 0.18110\n"); fprintf(fout,"C4 C 0.59520\n"); fprintf(fout,"O4 O -0.57610\n"); fprintf(fout,"N3 NA -0.35490\n"); fprintf(fout,"H3 H 0.31540\n"); fprintf(fout,"C2 C 0.46870\n"); fprintf(fout,"O O -0.54770\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OH -0.65410\n"); fprintf(fout,"H3T HO 0.43760\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RUN Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.06740\n"); fprintf(fout,"H1' H2 0.18240\n"); fprintf(fout,"N1 N* 0.04180\n"); fprintf(fout,"C6 CM -0.11260\n"); fprintf(fout,"H6 H4 0.21880\n"); fprintf(fout,"C5 CM -0.36350\n"); fprintf(fout,"H5 HA 0.18110\n"); fprintf(fout,"C4 C 0.59520\n"); fprintf(fout,"O4 O -0.57610\n"); fprintf(fout,"N3 NA -0.35490\n"); fprintf(fout,"H3 H 0.31540\n"); fprintf(fout,"C2 C 0.46870\n"); fprintf(fout,"O O -0.54770\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OH -0.65410\n"); fprintf(fout,"H3T HO 0.43760\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DG5 Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.03580\n"); fprintf(fout,"H1' H2 0.17460\n"); fprintf(fout,"N9 N* 0.05770\n"); fprintf(fout,"C8 CK 0.07360\n"); fprintf(fout,"H8 H5 0.19970\n"); fprintf(fout,"N7 NB -0.57250\n"); fprintf(fout,"C5 CB 0.19910\n"); fprintf(fout,"C6 C 0.49180\n"); fprintf(fout,"O6 O -0.56990\n"); fprintf(fout,"N1 NA -0.50530\n"); fprintf(fout,"H1 H 0.35200\n"); fprintf(fout,"C2 CA 0.74320\n"); fprintf(fout,"N2 N2 -0.92300\n"); fprintf(fout,"H21 H 0.42350\n"); fprintf(fout,"H22 H 0.42350\n"); fprintf(fout,"N3 NC -0.66360\n"); fprintf(fout,"C4 CB 0.18140\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OS -0.52320\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DG Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.03580\n"); fprintf(fout,"H1' H2 0.17460\n"); fprintf(fout,"N9 N* 0.05770\n"); fprintf(fout,"C8 CK 0.07360\n"); fprintf(fout,"H8 H5 0.19970\n"); fprintf(fout,"N7 NB -0.57250\n"); fprintf(fout,"C5 CB 0.19910\n"); fprintf(fout,"C6 C 0.49180\n"); fprintf(fout,"O6 O -0.56990\n"); fprintf(fout,"N1 NA -0.50530\n"); fprintf(fout,"H1 H 0.35200\n"); fprintf(fout,"C2 CA 0.74320\n"); fprintf(fout,"N2 N2 -0.92300\n"); fprintf(fout,"H21 H 0.42350\n"); fprintf(fout,"H22 H 0.42350\n"); fprintf(fout,"N3 NC -0.66360\n"); fprintf(fout,"C4 CB 0.18140\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OS -0.52320\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DG3 Residue\n"); fprintf(fout,"P P 1.16590\n"); fprintf(fout,"O1P O2 -0.77610\n"); fprintf(fout,"O2P O2 -0.77610\n"); fprintf(fout,"O5' OS -0.49540\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.03580\n"); fprintf(fout,"H1' H2 0.17460\n"); fprintf(fout,"N9 N* 0.05770\n"); fprintf(fout,"C8 CK 0.07360\n"); fprintf(fout,"H8 H5 0.19970\n"); fprintf(fout,"N7 NB -0.57250\n"); fprintf(fout,"C5 CB 0.19910\n"); fprintf(fout,"C6 C 0.49180\n"); fprintf(fout,"O6 O -0.56990\n"); fprintf(fout,"N1 NA -0.50530\n"); fprintf(fout,"H1 H 0.35200\n"); fprintf(fout,"C2 CA 0.74320\n"); fprintf(fout,"N2 N2 -0.92300\n"); fprintf(fout,"H21 H 0.42350\n"); fprintf(fout,"H22 H 0.42350\n"); fprintf(fout,"N3 NC -0.66360\n"); fprintf(fout,"C4 CB 0.18140\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OH -0.65490\n"); fprintf(fout,"H3T HO 0.43960\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DGN Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT 0.03580\n"); fprintf(fout,"H1' H2 0.17460\n"); fprintf(fout,"N9 N* 0.05770\n"); fprintf(fout,"C8 CK 0.07360\n"); fprintf(fout,"H8 H5 0.19970\n"); fprintf(fout,"N7 NB -0.57250\n"); fprintf(fout,"C5 CB 0.19910\n"); fprintf(fout,"C6 C 0.49180\n"); fprintf(fout,"O6 O -0.56990\n"); fprintf(fout,"N1 NA -0.50530\n"); fprintf(fout,"H1 H 0.35200\n"); fprintf(fout,"C2 CA 0.74320\n"); fprintf(fout,"N2 N2 -0.92300\n"); fprintf(fout,"H21 H 0.42350\n"); fprintf(fout,"H22 H 0.42350\n"); fprintf(fout,"N3 NC -0.66360\n"); fprintf(fout,"C4 CB 0.18140\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OH -0.65490\n"); fprintf(fout,"H3T HO 0.43960\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RG5 Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.01910\n"); fprintf(fout,"H1' H2 0.20060\n"); fprintf(fout,"N9 N* 0.04920\n"); fprintf(fout,"C8 CK 0.13740\n"); fprintf(fout,"H8 H5 0.16400\n"); fprintf(fout,"N7 NB -0.57090\n"); fprintf(fout,"C5 CB 0.17440\n"); fprintf(fout,"C6 C 0.47700\n"); fprintf(fout,"O6 O -0.55970\n"); fprintf(fout,"N1 NA -0.47870\n"); fprintf(fout,"H1 H 0.34240\n"); fprintf(fout,"C2 CA 0.76570\n"); fprintf(fout,"N2 N2 -0.96720\n"); fprintf(fout,"H21 H 0.43640\n"); fprintf(fout,"H22 H 0.43640\n"); fprintf(fout,"N3 NC -0.63230\n"); fprintf(fout,"C4 CB 0.12220\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OS -0.52460\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RG Residue\n"); fprintf(fout,"N N -0.34790\n"); fprintf(fout,"H H 0.27470\n"); fprintf(fout,"CA CT -0.26370\n"); fprintf(fout,"HA H1 0.15600\n"); fprintf(fout,"CB CT -0.00070\n"); fprintf(fout,"HB1 HC 0.03270\n"); fprintf(fout,"HB2 HC 0.03270\n"); fprintf(fout,"CG CT 0.03900\n"); fprintf(fout,"HG1 HC 0.02850\n"); fprintf(fout,"HG2 HC 0.02850\n"); fprintf(fout,"CD CT 0.04860\n"); fprintf(fout,"HD1 H1 0.06870\n"); fprintf(fout,"HD2 H1 0.06870\n"); fprintf(fout,"NE N2 -0.52950\n"); fprintf(fout,"HE H 0.34560\n"); fprintf(fout,"CZ CA 0.80760\n"); fprintf(fout,"NH1 N2 -0.86270\n"); fprintf(fout,"HH11 H 0.44780\n"); fprintf(fout,"HH12 H 0.44780\n"); fprintf(fout,"NH2 N2 -0.86270\n"); fprintf(fout,"HH21 H 0.44780\n"); fprintf(fout,"HH22 H 0.44780\n"); fprintf(fout,"C C 0.73410\n"); fprintf(fout,"O O -0.58940\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RG3 Residue\n"); fprintf(fout,"P P 1.16620\n"); fprintf(fout,"O1P O2 -0.77600\n"); fprintf(fout,"O2P O2 -0.77600\n"); fprintf(fout,"O5' OS -0.49890\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.01910\n"); fprintf(fout,"H1' H2 0.20060\n"); fprintf(fout,"N9 N* 0.04920\n"); fprintf(fout,"C8 CK 0.13740\n"); fprintf(fout,"H8 H5 0.16400\n"); fprintf(fout,"N7 NB -0.57090\n"); fprintf(fout,"C5 CB 0.17440\n"); fprintf(fout,"C6 C 0.47700\n"); fprintf(fout,"O6 O -0.55970\n"); fprintf(fout,"N1 NA -0.47870\n"); fprintf(fout,"H1 H 0.34240\n"); fprintf(fout,"C2 CA 0.76570\n"); fprintf(fout,"N2 N2 -0.96720\n"); fprintf(fout,"H21 H 0.43640\n"); fprintf(fout,"H22 H 0.43640\n"); fprintf(fout,"N3 NC -0.63230\n"); fprintf(fout,"C4 CB 0.12220\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OH -0.65410\n"); fprintf(fout,"H3T HO 0.43760\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RGN Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.01910\n"); fprintf(fout,"H1' H2 0.20060\n"); fprintf(fout,"N9 N* 0.04920\n"); fprintf(fout,"C8 CK 0.13740\n"); fprintf(fout,"H8 H5 0.16400\n"); fprintf(fout,"N7 NB -0.57090\n"); fprintf(fout,"C5 CB 0.17440\n"); fprintf(fout,"C6 C 0.47700\n"); fprintf(fout,"O6 O -0.55970\n"); fprintf(fout,"N1 NA -0.47870\n"); fprintf(fout,"H1 H 0.34240\n"); fprintf(fout,"C2 CA 0.76570\n"); fprintf(fout,"N2 N2 -0.96720\n"); fprintf(fout,"H21 H 0.43640\n"); fprintf(fout,"H22 H 0.43640\n"); fprintf(fout,"N3 NC -0.63230\n"); fprintf(fout,"C4 CB 0.12220\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OH -0.65410\n"); fprintf(fout,"H3T HO 0.43760\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DC5 Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT -0.01160\n"); fprintf(fout,"H1' H2 0.19630\n"); fprintf(fout,"N1 N* -0.03390\n"); fprintf(fout,"C6 CM -0.01830\n"); fprintf(fout,"H6 H4 0.22930\n"); fprintf(fout,"C5 CM -0.52220\n"); fprintf(fout,"H5 HA 0.18630\n"); fprintf(fout,"C4 CA 0.84390\n"); fprintf(fout,"N4 N2 -0.97730\n"); fprintf(fout,"H41 H 0.43140\n"); fprintf(fout,"H42 H 0.43140\n"); fprintf(fout,"N3 NC -0.77480\n"); fprintf(fout,"C2 C 0.79590\n"); fprintf(fout,"O O -0.65480\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OS -0.52320\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DC Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT -0.01160\n"); fprintf(fout,"H1' H2 0.19630\n"); fprintf(fout,"N1 N* -0.03390\n"); fprintf(fout,"C6 CM -0.01830\n"); fprintf(fout,"H6 H4 0.22930\n"); fprintf(fout,"C5 CM -0.52220\n"); fprintf(fout,"H5 HA 0.18630\n"); fprintf(fout,"C4 CA 0.84390\n"); fprintf(fout,"N4 N2 -0.97730\n"); fprintf(fout,"H41 H 0.43140\n"); fprintf(fout,"H42 H 0.43140\n"); fprintf(fout,"N3 NC -0.77480\n"); fprintf(fout,"C2 C 0.79590\n"); fprintf(fout,"O O -0.65480\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OS -0.52320\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DC3 Residue\n"); fprintf(fout,"P P 1.16590\n"); fprintf(fout,"O1P O2 -0.77610\n"); fprintf(fout,"O2P O2 -0.77610\n"); fprintf(fout,"O5' OS -0.49540\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT -0.01160\n"); fprintf(fout,"H1' H2 0.19630\n"); fprintf(fout,"N1 N* -0.03390\n"); fprintf(fout,"C6 CM -0.01830\n"); fprintf(fout,"H6 H4 0.22930\n"); fprintf(fout,"C5 CM -0.52220\n"); fprintf(fout,"H5 HA 0.18630\n"); fprintf(fout,"C4 CA 0.84390\n"); fprintf(fout,"N4 N2 -0.97730\n"); fprintf(fout,"H41 H 0.43140\n"); fprintf(fout,"H42 H 0.43140\n"); fprintf(fout,"N3 NC -0.77480\n"); fprintf(fout,"C2 C 0.79590\n"); fprintf(fout,"O O -0.65480\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OH -0.65490\n"); fprintf(fout,"H3T HO 0.43960\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin DCN Residue\n"); fprintf(fout,"H5T HO 0.44220\n"); fprintf(fout,"O5' OH -0.63180\n"); fprintf(fout,"C5' CT -0.00690\n"); fprintf(fout,"H5'1 H1 0.07540\n"); fprintf(fout,"H5'2 H1 0.07540\n"); fprintf(fout,"C4' CT 0.16290\n"); fprintf(fout,"H4' H1 0.11760\n"); fprintf(fout,"O4' OS -0.36910\n"); fprintf(fout,"C1' CT -0.01160\n"); fprintf(fout,"H1' H2 0.19630\n"); fprintf(fout,"N1 N* -0.03390\n"); fprintf(fout,"C6 CM -0.01830\n"); fprintf(fout,"H6 H4 0.22930\n"); fprintf(fout,"C5 CM -0.52220\n"); fprintf(fout,"H5 HA 0.18630\n"); fprintf(fout,"C4 CA 0.84390\n"); fprintf(fout,"N4 N2 -0.97730\n"); fprintf(fout,"H41 H 0.43140\n"); fprintf(fout,"H42 H 0.43140\n"); fprintf(fout,"N3 NC -0.77480\n"); fprintf(fout,"C2 C 0.79590\n"); fprintf(fout,"O O -0.65480\n"); fprintf(fout,"C3' CT 0.07130\n"); fprintf(fout,"H3' H1 0.09850\n"); fprintf(fout,"C2' CT -0.08540\n"); fprintf(fout,"H2'1 HC 0.07180\n"); fprintf(fout,"H2'2 HC 0.07180\n"); fprintf(fout,"O3' OH -0.65490\n"); fprintf(fout,"H3T HO 0.43960\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RC5 Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.00660\n"); fprintf(fout,"H1' H2 0.20290\n"); fprintf(fout,"N1 N* -0.04840\n"); fprintf(fout,"C6 CM 0.00530\n"); fprintf(fout,"H6 H4 0.19580\n"); fprintf(fout,"C5 CM -0.52150\n"); fprintf(fout,"H5 HA 0.19280\n"); fprintf(fout,"C4 CA 0.81850\n"); fprintf(fout,"N4 N2 -0.95300\n"); fprintf(fout,"H41 H 0.42340\n"); fprintf(fout,"H42 H 0.42340\n"); fprintf(fout,"N3 NC -0.75840\n"); fprintf(fout,"C2 C 0.75380\n"); fprintf(fout,"O O -0.62520\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OS -0.52460\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RC Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.00660\n"); fprintf(fout,"H1' H2 0.20290\n"); fprintf(fout,"N1 N* -0.04840\n"); fprintf(fout,"C6 CM 0.00530\n"); fprintf(fout,"H6 H4 0.19580\n"); fprintf(fout,"C5 CM -0.52150\n"); fprintf(fout,"H5 HA 0.19280\n"); fprintf(fout,"C4 CA 0.81850\n"); fprintf(fout,"N4 N2 -0.95300\n"); fprintf(fout,"H41 H 0.42340\n"); fprintf(fout,"H42 H 0.42340\n"); fprintf(fout,"N3 NC -0.75840\n"); fprintf(fout,"C2 C 0.75380\n"); fprintf(fout,"O O -0.62520\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OS -0.52460\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RC3 Residue\n"); fprintf(fout,"P P 1.16620\n"); fprintf(fout,"O1P O2 -0.77600\n"); fprintf(fout,"O2P O2 -0.77600\n"); fprintf(fout,"O5' OS -0.49890\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.00660\n"); fprintf(fout,"H1' H2 0.20290\n"); fprintf(fout,"N1 N* -0.04840\n"); fprintf(fout,"C6 CM 0.00530\n"); fprintf(fout,"H6 H4 0.19580\n"); fprintf(fout,"C5 CM -0.52150\n"); fprintf(fout,"H5 HA 0.19280\n"); fprintf(fout,"C4 CA 0.81850\n"); fprintf(fout,"N4 N2 -0.95300\n"); fprintf(fout,"H41 H 0.42340\n"); fprintf(fout,"H42 H 0.42340\n"); fprintf(fout,"N3 NC -0.75840\n"); fprintf(fout,"C2 C 0.75380\n"); fprintf(fout,"O O -0.62520\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OH -0.65410\n"); fprintf(fout,"H3T HO 0.43760\n"); fprintf(fout,"End\n"); fprintf(fout,"Begin RCN Residue\n"); fprintf(fout,"H5T HO 0.42950\n"); fprintf(fout,"O5' OH -0.62230\n"); fprintf(fout,"C5' CT 0.05580\n"); fprintf(fout,"H5'1 H1 0.06790\n"); fprintf(fout,"H5'2 H1 0.06790\n"); fprintf(fout,"C4' CT 0.10650\n"); fprintf(fout,"H4' H1 0.11740\n"); fprintf(fout,"O4' OS -0.35480\n"); fprintf(fout,"C1' CT 0.00660\n"); fprintf(fout,"H1' H2 0.20290\n"); fprintf(fout,"N1 N* -0.04840\n"); fprintf(fout,"C6 CM 0.00530\n"); fprintf(fout,"H6 H4 0.19580\n"); fprintf(fout,"C5 CM -0.52150\n"); fprintf(fout,"H5 HA 0.19280\n"); fprintf(fout,"C4 CA 0.81850\n"); fprintf(fout,"N4 N2 -0.95300\n"); fprintf(fout,"H41 H 0.42340\n"); fprintf(fout,"H42 H 0.42340\n"); fprintf(fout,"N3 NC -0.75840\n"); fprintf(fout,"C2 C 0.75380\n"); fprintf(fout,"O O -0.62520\n"); fprintf(fout,"C3' CT 0.20220\n"); fprintf(fout,"H3' H1 0.06150\n"); fprintf(fout,"C2' CT 0.06700\n"); fprintf(fout,"H2'1 H1 0.09720\n"); fprintf(fout,"O2' OH -0.61390\n"); fprintf(fout,"HO'2 HO 0.41860\n"); fprintf(fout,"O3' OH -0.65410\n"); fprintf(fout,"H3T HO 0.43760\n"); fprintf(fout,"End\n"); } /************************************************************/ int main() { FILE* fout = fopen("TEST.TPL","w"); if(!fout) return 1; createTitleResidueTpl(fout); createListResidueTpl(fout); createResidueTpl(fout); return 0; }

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