------------------------------------------------------- PBSA VERSION 2009 UC Irvine ------------------------------------------------------- | Run on 02/12/2014 at 20:16:02 [-O]verwriting output File Assignments: | MDIN: min.in | MDOUT: mdout.sb |INPCRD: inpcrd | PARM: prmtop | Here is the input file: test of pbsa &cntrl ntx=1, imin=1, ipb=1, inp=0, / &pb npbverb=1, istrng=0, epsout=80.0, epsin=1.0, space=0.5, sprob=1.6, radiopt=0, fillratio=2, fscale=4, accept=1.0d-3, eneopt=1, cutnb=9d0, arcres=0.25, ngrdblkx=145, ngrdblky=145, ngrdblkz=145 / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 11/15/04 Time = 15:13:17 NATOM = 3010 NTYPES = 14 NBONH = 1486 MBONA = 1559 NTHETH = 3362 MTHETA = 2115 NPHIH = 6127 MPHIA = 2961 NHPARM = 0 NPARM = 0 NNB = 16582 NRES = 194 NBONA = 1559 NTHETA = 2115 NPHIA = 2961 NUMBND = 41 NUMANG = 89 NPTRA = 30 NATYP = 28 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 111516 | Hollerith 18256 | Integer 143139 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 1501 kbytes -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 1, nmropt = 0 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500 iwrap = 0, ntwx = 0, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 1, ntb = 1, ipb = 1, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 8.00000, intdiel = 1.00000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 1, ncyc = 10, ntmin = 1 dx0 = 0.01000, drms = 0.00010 ======== Implicit Solvent Initialization ======== Max Nonbonded Pairs: 731430 4530050 no. of atoms processed in PB initialization: 3010 NUM RESI NAME TYPE CHARGE ATM CRG/H GRP CRG PB RADI NP RADI 1 SER N N3 0.184900 0.754300 0.889200 1.550000 1.550000 2 SER H1 H 0.189800 0.000000 0.000000 1.300000 1.300000 3 SER H2 H 0.189800 0.000000 0.000000 1.300000 1.300000 4 SER H3 H 0.189800 0.000000 0.000000 1.300000 1.300000 5 SER CA CT 0.056700 0.134900 1.819700 1.700000 1.700000 6 SER HA HP 0.078200 0.000000 0.000000 1.300000 1.300000 7 SER CB CT 0.259600 0.314200 0.201600 1.700000 1.700000 8 SER HB2 H1 0.027300 0.000000 0.000000 1.300000 1.300000 9 SER HB3 H1 0.027300 0.000000 0.000000 1.300000 1.300000 10 SER OG OH -0.671400 -0.247500 0.066700 1.500000 1.500000 11 SER HG HO 0.423900 0.000000 0.000000 0.800000 0.800000 12 SER C C 0.616300 0.616300 0.035200 1.700000 1.700000 13 SER O O -0.572200 -0.572200 0.044100 1.500000 1.500000 14 VAL N N -0.415700 -0.143800 0.481900 1.550000 1.550000 15 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 16 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 17 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 18 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 19 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 20 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 21 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 22 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 23 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 24 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 25 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 26 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 27 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 28 VAL C C 0.597300 0.597300 -0.216000 1.700000 1.700000 29 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 30 PRO N N -0.254800 -0.254800 0.477400 1.550000 1.550000 31 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 32 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 33 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 34 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 35 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 36 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 37 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 38 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 39 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 40 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 41 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 42 PRO C C 0.589600 0.589600 -0.091500 1.700000 1.700000 43 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 44 SER N N -0.415700 -0.143800 0.505200 1.550000 1.550000 45 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 46 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 47 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 48 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 49 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 50 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 51 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 52 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 53 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 54 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 55 GLN N N -0.415700 -0.143800 0.535400 1.550000 1.550000 56 GLN H H 0.271900 0.000000 0.000000 1.300000 1.300000 57 GLN CA CT -0.003100 0.081900 0.566000 1.700000 1.700000 58 GLN HA H1 0.085000 0.000000 0.000000 1.300000 1.300000 59 GLN CB CT -0.003600 0.030600 0.118400 1.700000 1.700000 60 GLN HB2 HC 0.017100 0.000000 0.000000 1.300000 1.300000 61 GLN HB3 HC 0.017100 0.000000 0.000000 1.300000 1.300000 62 GLN CG CT -0.064500 0.005900 0.731600 1.700000 1.700000 63 GLN HG2 HC 0.035200 0.000000 0.000000 1.300000 1.300000 64 GLN HG3 HC 0.035200 0.000000 0.000000 1.300000 1.300000 65 GLN CD C 0.695100 0.695100 0.001900 1.700000 1.700000 66 GLN OE1 O -0.608600 -0.608600 0.086500 1.500000 1.500000 67 GLN NE2 N -0.940700 -0.090500 0.604600 1.550000 1.550000 68 GLN HE21 H 0.425100 0.000000 0.000000 1.300000 1.300000 69 GLN HE22 H 0.425100 0.000000 0.000000 1.300000 1.300000 70 GLN C C 0.597300 0.597300 0.038100 1.700000 1.700000 71 GLN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 72 LYS N N -0.347900 -0.073200 0.426700 1.550000 1.550000 73 LYS H H 0.274700 0.000000 0.000000 1.300000 1.300000 74 LYS CA CT -0.240000 -0.097400 0.626500 1.700000 1.700000 75 LYS HA H1 0.142600 0.000000 0.000000 1.300000 1.300000 76 LYS CB CT -0.009400 0.063000 0.004900 1.700000 1.700000 77 LYS HB2 HC 0.036200 0.000000 0.000000 1.300000 1.300000 78 LYS HB3 HC 0.036200 0.000000 0.000000 1.300000 1.300000 79 LYS CG CT 0.018700 0.039300 0.178600 1.700000 1.700000 80 LYS HG2 HC 0.010300 0.000000 0.000000 1.300000 1.300000 81 LYS HG3 HC 0.010300 0.000000 0.000000 1.300000 1.300000 82 LYS CD CT -0.047900 0.076300 0.328300 1.700000 1.700000 83 LYS HD2 HC 0.062100 0.000000 0.000000 1.300000 1.300000 84 LYS HD3 HC 0.062100 0.000000 0.000000 1.300000 1.300000 85 LYS CE CT -0.014300 0.212700 0.923600 1.700000 1.700000 86 LYS HE2 HP 0.113500 0.000000 0.000000 1.300000 1.300000 87 LYS HE3 HP 0.113500 0.000000 0.000000 1.300000 1.300000 88 LYS NZ N3 -0.385400 0.634600 0.847300 1.550000 1.550000 89 LYS HZ1 H 0.340000 0.000000 0.000000 1.300000 1.300000 90 LYS HZ2 H 0.340000 0.000000 0.000000 1.300000 1.300000 91 LYS HZ3 H 0.340000 0.000000 0.000000 1.300000 1.300000 92 LYS C C 0.734100 0.734100 -0.096500 1.700000 1.700000 93 LYS O O -0.589400 -0.589400 0.144700 1.500000 1.500000 94 THR N N -0.415700 -0.143800 0.652100 1.550000 1.550000 95 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 96 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 97 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 98 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 99 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 100 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 101 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 102 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 103 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 104 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 105 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 106 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 107 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 108 TYR N N -0.415700 -0.143800 0.539700 1.550000 1.550000 109 TYR H H 0.271900 0.000000 0.000000 1.300000 1.300000 110 TYR CA CT -0.001400 0.086200 0.583500 1.700000 1.700000 111 TYR HA H1 0.087600 0.000000 0.000000 1.300000 1.300000 112 TYR CB CT -0.015200 0.043800 0.128900 1.700000 1.700000 113 TYR HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 114 TYR HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 115 TYR CG CA -0.001100 -0.001100 0.001300 1.700000 1.700000 116 TYR CD1 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 117 TYR HD1 HA 0.169900 0.000000 0.000000 1.300000 1.300000 118 TYR CE1 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 119 TYR HE1 HA 0.165600 0.000000 0.000000 1.300000 1.300000 120 TYR CZ C 0.322600 0.322600 0.026900 1.700000 1.700000 121 TYR OH OH -0.557900 -0.158700 0.163900 1.500000 1.500000 122 TYR HH HO 0.399200 0.000000 0.000000 0.800000 0.800000 123 TYR CE2 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 124 TYR HE2 HA 0.165600 0.000000 0.000000 1.300000 1.300000 125 TYR CD2 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 126 TYR HD2 HA 0.169900 0.000000 0.000000 1.300000 1.300000 127 TYR C C 0.597300 0.597300 -0.028200 1.700000 1.700000 128 TYR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 129 GLN N N -0.415700 -0.143800 0.535400 1.550000 1.550000 130 GLN H H 0.271900 0.000000 0.000000 1.300000 1.300000 131 GLN CA CT -0.003100 0.081900 0.566000 1.700000 1.700000 132 GLN HA H1 0.085000 0.000000 0.000000 1.300000 1.300000 133 GLN CB CT -0.003600 0.030600 0.118400 1.700000 1.700000 134 GLN HB2 HC 0.017100 0.000000 0.000000 1.300000 1.300000 135 GLN HB3 HC 0.017100 0.000000 0.000000 1.300000 1.300000 136 GLN CG CT -0.064500 0.005900 0.731600 1.700000 1.700000 137 GLN HG2 HC 0.035200 0.000000 0.000000 1.300000 1.300000 138 GLN HG3 HC 0.035200 0.000000 0.000000 1.300000 1.300000 139 GLN CD C 0.695100 0.695100 0.001900 1.700000 1.700000 140 GLN OE1 O -0.608600 -0.608600 0.086500 1.500000 1.500000 141 GLN NE2 N -0.940700 -0.090500 0.604600 1.550000 1.550000 142 GLN HE21 H 0.425100 0.000000 0.000000 1.300000 1.300000 143 GLN HE22 H 0.425100 0.000000 0.000000 1.300000 1.300000 144 GLN C C 0.597300 0.597300 -0.032500 1.700000 1.700000 145 GLN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 146 GLY N N -0.415700 -0.143800 0.567900 1.550000 1.550000 147 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 148 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 149 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 150 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 151 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 152 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 153 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 154 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 155 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 156 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 157 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 158 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 159 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 160 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 161 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 162 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 163 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 164 TYR N N -0.415700 -0.143800 0.539700 1.550000 1.550000 165 TYR H H 0.271900 0.000000 0.000000 1.300000 1.300000 166 TYR CA CT -0.001400 0.086200 0.583500 1.700000 1.700000 167 TYR HA H1 0.087600 0.000000 0.000000 1.300000 1.300000 168 TYR CB CT -0.015200 0.043800 0.128900 1.700000 1.700000 169 TYR HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 170 TYR HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 171 TYR CG CA -0.001100 -0.001100 0.001300 1.700000 1.700000 172 TYR CD1 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 173 TYR HD1 HA 0.169900 0.000000 0.000000 1.300000 1.300000 174 TYR CE1 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 175 TYR HE1 HA 0.165600 0.000000 0.000000 1.300000 1.300000 176 TYR CZ C 0.322600 0.322600 0.026900 1.700000 1.700000 177 TYR OH OH -0.557900 -0.158700 0.163900 1.500000 1.500000 178 TYR HH HO 0.399200 0.000000 0.000000 0.800000 0.800000 179 TYR CE2 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 180 TYR HE2 HA 0.165600 0.000000 0.000000 1.300000 1.300000 181 TYR CD2 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 182 TYR HD2 HA 0.169900 0.000000 0.000000 1.300000 1.300000 183 TYR C C 0.597300 0.597300 -0.028200 1.700000 1.700000 184 TYR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 185 GLY N N -0.415700 -0.143800 0.567900 1.550000 1.550000 186 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 187 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 188 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 189 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 190 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 191 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 192 PHE N N -0.415700 -0.143800 0.548900 1.550000 1.550000 193 PHE H H 0.271900 0.000000 0.000000 1.300000 1.300000 194 PHE CA CT -0.002400 0.095400 0.573600 1.700000 1.700000 195 PHE HA H1 0.097800 0.000000 0.000000 1.300000 1.300000 196 PHE CB CT -0.034300 0.024700 0.131900 1.700000 1.700000 197 PHE HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 198 PHE HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 199 PHE CG CA 0.011800 0.011800 0.051300 1.700000 1.700000 200 PHE CD1 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 201 PHE HD1 HA 0.133000 0.000000 0.000000 1.300000 1.300000 202 PHE CE1 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 203 PHE HE1 HA 0.143000 0.000000 0.000000 1.300000 1.300000 204 PHE CZ CA -0.107200 0.022500 -0.032300 1.700000 1.700000 205 PHE HZ HA 0.129700 0.000000 0.000000 1.300000 1.300000 206 PHE CE2 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 207 PHE HE2 HA 0.143000 0.000000 0.000000 1.300000 1.300000 208 PHE CD2 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 209 PHE HD2 HA 0.133000 0.000000 0.000000 1.300000 1.300000 210 PHE C C 0.597300 0.597300 0.051600 1.700000 1.700000 211 PHE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 212 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 213 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 214 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 215 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 216 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 217 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 218 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 219 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 220 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 221 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 222 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 223 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 224 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 225 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 226 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 227 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 228 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 229 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 230 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 231 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 232 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 233 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 234 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 235 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 236 LEU N N -0.415700 -0.143800 0.630700 1.550000 1.550000 237 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 238 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 239 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 240 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 241 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 242 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 243 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 244 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 245 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 246 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 247 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 248 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 249 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 250 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 251 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 252 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 253 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 254 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 255 GLY N N -0.415700 -0.143800 0.567900 1.550000 1.550000 256 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 257 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 258 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 259 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 260 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 261 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 262 PHE N N -0.415700 -0.143800 0.548900 1.550000 1.550000 263 PHE H H 0.271900 0.000000 0.000000 1.300000 1.300000 264 PHE CA CT -0.002400 0.095400 0.573600 1.700000 1.700000 265 PHE HA H1 0.097800 0.000000 0.000000 1.300000 1.300000 266 PHE CB CT -0.034300 0.024700 0.131900 1.700000 1.700000 267 PHE HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 268 PHE HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 269 PHE CG CA 0.011800 0.011800 0.051300 1.700000 1.700000 270 PHE CD1 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 271 PHE HD1 HA 0.133000 0.000000 0.000000 1.300000 1.300000 272 PHE CE1 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 273 PHE HE1 HA 0.143000 0.000000 0.000000 1.300000 1.300000 274 PHE CZ CA -0.107200 0.022500 -0.032300 1.700000 1.700000 275 PHE HZ HA 0.129700 0.000000 0.000000 1.300000 1.300000 276 PHE CE2 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 277 PHE HE2 HA 0.143000 0.000000 0.000000 1.300000 1.300000 278 PHE CD2 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 279 PHE HD2 HA 0.133000 0.000000 0.000000 1.300000 1.300000 280 PHE C C 0.597300 0.597300 -0.019000 1.700000 1.700000 281 PHE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 282 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 283 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 284 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 285 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 286 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 287 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 288 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 289 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 290 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 291 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 292 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 293 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 294 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 295 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 296 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 297 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 298 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 299 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 300 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 301 HIE N N -0.415700 -0.143800 0.531400 1.550000 1.550000 302 HIE H H 0.271900 0.000000 0.000000 1.300000 1.300000 303 HIE CA CT -0.058100 0.077900 0.597400 1.700000 1.700000 304 HIE HA H1 0.136000 0.000000 0.000000 1.300000 1.300000 305 HIE CB CT -0.007400 0.066000 0.330700 1.700000 1.700000 306 HIE HB2 HC 0.036700 0.000000 0.000000 1.300000 1.300000 307 HIE HB3 HC 0.036700 0.000000 0.000000 1.300000 1.300000 308 HIE CG CC 0.186800 0.186800 -0.324900 1.700000 1.700000 309 HIE ND1 NB -0.543200 -0.543200 -0.049400 1.550000 1.550000 310 HIE CE1 CR 0.163500 0.307000 -0.181800 1.700000 1.700000 311 HIE HE1 H5 0.143500 0.000000 0.000000 1.300000 1.300000 312 HIE NE2 NA -0.279500 0.054400 0.326900 1.550000 1.550000 313 HIE HE2 H 0.333900 0.000000 0.000000 1.300000 1.300000 314 HIE CD2 CW -0.220700 -0.034500 0.206700 1.700000 1.700000 315 HIE HD2 H4 0.186200 0.000000 0.000000 1.300000 1.300000 316 HIE C C 0.597300 0.597300 -0.036500 1.700000 1.700000 317 HIE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 318 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 319 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 320 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 321 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 322 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 323 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 324 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 325 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 326 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 327 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 328 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 329 GLY N N -0.415700 -0.143800 0.567900 1.550000 1.550000 330 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 331 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 332 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 333 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 334 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 335 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 336 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 337 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 338 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 339 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 340 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 341 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 342 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 343 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 344 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 345 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 346 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 347 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 348 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 349 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 350 ALA N N -0.415700 -0.143800 0.569500 1.550000 1.550000 351 ALA H H 0.271900 0.000000 0.000000 1.300000 1.300000 352 ALA CA CT 0.033700 0.116000 0.567900 1.700000 1.700000 353 ALA HA H1 0.082300 0.000000 0.000000 1.300000 1.300000 354 ALA CB CT -0.182500 -0.001600 0.114400 1.700000 1.700000 355 ALA HB1 HC 0.060300 0.000000 0.000000 1.300000 1.300000 356 ALA HB2 HC 0.060300 0.000000 0.000000 1.300000 1.300000 357 ALA HB3 HC 0.060300 0.000000 0.000000 1.300000 1.300000 358 ALA C C 0.597300 0.597300 0.072200 1.700000 1.700000 359 ALA O O -0.567900 -0.567900 0.029400 1.500000 1.500000 360 LYS N N -0.347900 -0.073200 0.426700 1.550000 1.550000 361 LYS H H 0.274700 0.000000 0.000000 1.300000 1.300000 362 LYS CA CT -0.240000 -0.097400 0.626500 1.700000 1.700000 363 LYS HA H1 0.142600 0.000000 0.000000 1.300000 1.300000 364 LYS CB CT -0.009400 0.063000 0.004900 1.700000 1.700000 365 LYS HB2 HC 0.036200 0.000000 0.000000 1.300000 1.300000 366 LYS HB3 HC 0.036200 0.000000 0.000000 1.300000 1.300000 367 LYS CG CT 0.018700 0.039300 0.178600 1.700000 1.700000 368 LYS HG2 HC 0.010300 0.000000 0.000000 1.300000 1.300000 369 LYS HG3 HC 0.010300 0.000000 0.000000 1.300000 1.300000 370 LYS CD CT -0.047900 0.076300 0.328300 1.700000 1.700000 371 LYS HD2 HC 0.062100 0.000000 0.000000 1.300000 1.300000 372 LYS HD3 HC 0.062100 0.000000 0.000000 1.300000 1.300000 373 LYS CE CT -0.014300 0.212700 0.923600 1.700000 1.700000 374 LYS HE2 HP 0.113500 0.000000 0.000000 1.300000 1.300000 375 LYS HE3 HP 0.113500 0.000000 0.000000 1.300000 1.300000 376 LYS NZ N3 -0.385400 0.634600 0.847300 1.550000 1.550000 377 LYS HZ1 H 0.340000 0.000000 0.000000 1.300000 1.300000 378 LYS HZ2 H 0.340000 0.000000 0.000000 1.300000 1.300000 379 LYS HZ3 H 0.340000 0.000000 0.000000 1.300000 1.300000 380 LYS C C 0.734100 0.734100 -0.096500 1.700000 1.700000 381 LYS O O -0.589400 -0.589400 0.144700 1.500000 1.500000 382 SER N N -0.415700 -0.143800 0.649700 1.550000 1.550000 383 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 384 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 385 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 386 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 387 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 388 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 389 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 390 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 391 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 392 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 393 VAL N N -0.415700 -0.143800 0.462900 1.550000 1.550000 394 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 395 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 396 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 397 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 398 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 399 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 400 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 401 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 402 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 403 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 404 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 405 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 406 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 407 VAL C C 0.597300 0.597300 -0.105000 1.700000 1.700000 408 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 409 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 410 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 411 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 412 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 413 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 414 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 415 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 416 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 417 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 418 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 419 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 420 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 421 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 422 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 423 CYS N N -0.415700 -0.143800 0.587200 1.550000 1.550000 424 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 425 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 426 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 427 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 428 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 429 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 430 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 431 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 432 CYS C C 0.597300 0.597300 0.019300 1.700000 1.700000 433 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 434 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 435 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 436 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 437 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 438 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 439 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 440 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 441 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 442 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 443 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 444 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 445 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 446 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 447 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 448 TYR N N -0.415700 -0.143800 0.539700 1.550000 1.550000 449 TYR H H 0.271900 0.000000 0.000000 1.300000 1.300000 450 TYR CA CT -0.001400 0.086200 0.583500 1.700000 1.700000 451 TYR HA H1 0.087600 0.000000 0.000000 1.300000 1.300000 452 TYR CB CT -0.015200 0.043800 0.128900 1.700000 1.700000 453 TYR HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 454 TYR HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 455 TYR CG CA -0.001100 -0.001100 0.001300 1.700000 1.700000 456 TYR CD1 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 457 TYR HD1 HA 0.169900 0.000000 0.000000 1.300000 1.300000 458 TYR CE1 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 459 TYR HE1 HA 0.165600 0.000000 0.000000 1.300000 1.300000 460 TYR CZ C 0.322600 0.322600 0.026900 1.700000 1.700000 461 TYR OH OH -0.557900 -0.158700 0.163900 1.500000 1.500000 462 TYR HH HO 0.399200 0.000000 0.000000 0.800000 0.800000 463 TYR CE2 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 464 TYR HE2 HA 0.165600 0.000000 0.000000 1.300000 1.300000 465 TYR CD2 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 466 TYR HD2 HA 0.169900 0.000000 0.000000 1.300000 1.300000 467 TYR C C 0.597300 0.597300 -0.028200 1.700000 1.700000 468 TYR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 469 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 470 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 471 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 472 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 473 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 474 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 475 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 476 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 477 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 478 SER C C 0.597300 0.597300 -0.166000 1.700000 1.700000 479 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 480 PRO N N -0.254800 -0.254800 0.477400 1.550000 1.550000 481 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 482 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 483 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 484 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 485 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 486 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 487 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 488 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 489 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 490 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 491 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 492 PRO C C 0.589600 0.589600 -0.091500 1.700000 1.700000 493 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 494 ALA N N -0.415700 -0.143800 0.561800 1.550000 1.550000 495 ALA H H 0.271900 0.000000 0.000000 1.300000 1.300000 496 ALA CA CT 0.033700 0.116000 0.567900 1.700000 1.700000 497 ALA HA H1 0.082300 0.000000 0.000000 1.300000 1.300000 498 ALA CB CT -0.182500 -0.001600 0.114400 1.700000 1.700000 499 ALA HB1 HC 0.060300 0.000000 0.000000 1.300000 1.300000 500 ALA HB2 HC 0.060300 0.000000 0.000000 1.300000 1.300000 501 ALA HB3 HC 0.060300 0.000000 0.000000 1.300000 1.300000 502 ALA C C 0.597300 0.597300 0.001600 1.700000 1.700000 503 ALA O O -0.567900 -0.567900 0.029400 1.500000 1.500000 504 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 505 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 506 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 507 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 508 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 509 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 510 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 511 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 512 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 513 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 514 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 515 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 516 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 517 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 518 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 519 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 520 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 521 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 522 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 523 ASN N N -0.415700 -0.143800 0.572600 1.550000 1.550000 524 ASN H H 0.271900 0.000000 0.000000 1.300000 1.300000 525 ASN CA CT 0.014300 0.119100 0.527900 1.700000 1.700000 526 ASN HA H1 0.104800 0.000000 0.000000 1.300000 1.300000 527 ASN CB CT -0.204100 -0.044700 0.787400 1.700000 1.700000 528 ASN HB2 HC 0.079700 0.000000 0.000000 1.300000 1.300000 529 ASN HB3 HC 0.079700 0.000000 0.000000 1.300000 1.300000 530 ASN CG C 0.713000 0.713000 -0.004700 1.700000 1.700000 531 ASN OD1 O -0.593100 -0.593100 0.119900 1.500000 1.500000 532 ASN ND2 N -0.919100 -0.079900 0.633100 1.550000 1.550000 533 ASN HD21 H 0.419600 0.000000 0.000000 1.300000 1.300000 534 ASN HD22 H 0.419600 0.000000 0.000000 1.300000 1.300000 535 ASN C C 0.597300 0.597300 0.075300 1.700000 1.700000 536 ASN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 537 LYS N N -0.347900 -0.073200 0.426700 1.550000 1.550000 538 LYS H H 0.274700 0.000000 0.000000 1.300000 1.300000 539 LYS CA CT -0.240000 -0.097400 0.626500 1.700000 1.700000 540 LYS HA H1 0.142600 0.000000 0.000000 1.300000 1.300000 541 LYS CB CT -0.009400 0.063000 0.004900 1.700000 1.700000 542 LYS HB2 HC 0.036200 0.000000 0.000000 1.300000 1.300000 543 LYS HB3 HC 0.036200 0.000000 0.000000 1.300000 1.300000 544 LYS CG CT 0.018700 0.039300 0.178600 1.700000 1.700000 545 LYS HG2 HC 0.010300 0.000000 0.000000 1.300000 1.300000 546 LYS HG3 HC 0.010300 0.000000 0.000000 1.300000 1.300000 547 LYS CD CT -0.047900 0.076300 0.328300 1.700000 1.700000 548 LYS HD2 HC 0.062100 0.000000 0.000000 1.300000 1.300000 549 LYS HD3 HC 0.062100 0.000000 0.000000 1.300000 1.300000 550 LYS CE CT -0.014300 0.212700 0.923600 1.700000 1.700000 551 LYS HE2 HP 0.113500 0.000000 0.000000 1.300000 1.300000 552 LYS HE3 HP 0.113500 0.000000 0.000000 1.300000 1.300000 553 LYS NZ N3 -0.385400 0.634600 0.847300 1.550000 1.550000 554 LYS HZ1 H 0.340000 0.000000 0.000000 1.300000 1.300000 555 LYS HZ2 H 0.340000 0.000000 0.000000 1.300000 1.300000 556 LYS HZ3 H 0.340000 0.000000 0.000000 1.300000 1.300000 557 LYS C C 0.734100 0.734100 -0.096500 1.700000 1.700000 558 LYS O O -0.589400 -0.589400 0.144700 1.500000 1.500000 559 MET N N -0.415700 -0.143800 0.654600 1.550000 1.550000 560 MET H H 0.271900 0.000000 0.000000 1.300000 1.300000 561 MET CA CT -0.023700 0.064300 0.600200 1.700000 1.700000 562 MET HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 563 MET CB CT 0.034200 0.082400 0.236500 1.700000 1.700000 564 MET HB2 HC 0.024100 0.000000 0.000000 1.300000 1.300000 565 MET HB3 HC 0.024100 0.000000 0.000000 1.300000 1.300000 566 MET CG CT 0.001800 0.089800 -0.101500 1.700000 1.700000 567 MET HG2 H1 0.044000 0.000000 0.000000 1.300000 1.300000 568 MET HG3 H1 0.044000 0.000000 0.000000 1.300000 1.300000 569 MET SD S -0.273700 -0.273700 -0.032300 1.800000 1.800000 570 MET CE CT -0.053600 0.151600 -0.122100 1.700000 1.700000 571 MET HE1 H1 0.068400 0.000000 0.000000 1.300000 1.300000 572 MET HE2 H1 0.068400 0.000000 0.000000 1.300000 1.300000 573 MET HE3 H1 0.068400 0.000000 0.000000 1.300000 1.300000 574 MET C C 0.597300 0.597300 -0.050100 1.700000 1.700000 575 MET O O -0.567900 -0.567900 0.029400 1.500000 1.500000 576 PHE N N -0.415700 -0.143800 0.548900 1.550000 1.550000 577 PHE H H 0.271900 0.000000 0.000000 1.300000 1.300000 578 PHE CA CT -0.002400 0.095400 0.573600 1.700000 1.700000 579 PHE HA H1 0.097800 0.000000 0.000000 1.300000 1.300000 580 PHE CB CT -0.034300 0.024700 0.131900 1.700000 1.700000 581 PHE HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 582 PHE HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 583 PHE CG CA 0.011800 0.011800 0.051300 1.700000 1.700000 584 PHE CD1 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 585 PHE HD1 HA 0.133000 0.000000 0.000000 1.300000 1.300000 586 PHE CE1 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 587 PHE HE1 HA 0.143000 0.000000 0.000000 1.300000 1.300000 588 PHE CZ CA -0.107200 0.022500 -0.032300 1.700000 1.700000 589 PHE HZ HA 0.129700 0.000000 0.000000 1.300000 1.300000 590 PHE CE2 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 591 PHE HE2 HA 0.143000 0.000000 0.000000 1.300000 1.300000 592 PHE CD2 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 593 PHE HD2 HA 0.133000 0.000000 0.000000 1.300000 1.300000 594 PHE C C 0.597300 0.597300 -0.019000 1.700000 1.700000 595 PHE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 596 CYS N N -0.415700 -0.143800 0.587200 1.550000 1.550000 597 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 598 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 599 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 600 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 601 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 602 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 603 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 604 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 605 CYS C C 0.597300 0.597300 0.019300 1.700000 1.700000 606 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 607 GLN N N -0.415700 -0.143800 0.535400 1.550000 1.550000 608 GLN H H 0.271900 0.000000 0.000000 1.300000 1.300000 609 GLN CA CT -0.003100 0.081900 0.566000 1.700000 1.700000 610 GLN HA H1 0.085000 0.000000 0.000000 1.300000 1.300000 611 GLN CB CT -0.003600 0.030600 0.118400 1.700000 1.700000 612 GLN HB2 HC 0.017100 0.000000 0.000000 1.300000 1.300000 613 GLN HB3 HC 0.017100 0.000000 0.000000 1.300000 1.300000 614 GLN CG CT -0.064500 0.005900 0.731600 1.700000 1.700000 615 GLN HG2 HC 0.035200 0.000000 0.000000 1.300000 1.300000 616 GLN HG3 HC 0.035200 0.000000 0.000000 1.300000 1.300000 617 GLN CD C 0.695100 0.695100 0.001900 1.700000 1.700000 618 GLN OE1 O -0.608600 -0.608600 0.086500 1.500000 1.500000 619 GLN NE2 N -0.940700 -0.090500 0.604600 1.550000 1.550000 620 GLN HE21 H 0.425100 0.000000 0.000000 1.300000 1.300000 621 GLN HE22 H 0.425100 0.000000 0.000000 1.300000 1.300000 622 GLN C C 0.597300 0.597300 -0.032500 1.700000 1.700000 623 GLN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 624 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 625 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 626 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 627 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 628 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 629 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 630 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 631 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 632 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 633 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 634 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 635 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 636 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 637 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 638 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 639 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 640 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 641 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 642 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 643 ALA N N -0.415700 -0.143800 0.569500 1.550000 1.550000 644 ALA H H 0.271900 0.000000 0.000000 1.300000 1.300000 645 ALA CA CT 0.033700 0.116000 0.567900 1.700000 1.700000 646 ALA HA H1 0.082300 0.000000 0.000000 1.300000 1.300000 647 ALA CB CT -0.182500 -0.001600 0.114400 1.700000 1.700000 648 ALA HB1 HC 0.060300 0.000000 0.000000 1.300000 1.300000 649 ALA HB2 HC 0.060300 0.000000 0.000000 1.300000 1.300000 650 ALA HB3 HC 0.060300 0.000000 0.000000 1.300000 1.300000 651 ALA C C 0.597300 0.597300 0.072200 1.700000 1.700000 652 ALA O O -0.567900 -0.567900 0.029400 1.500000 1.500000 653 LYS N N -0.347900 -0.073200 0.426700 1.550000 1.550000 654 LYS H H 0.274700 0.000000 0.000000 1.300000 1.300000 655 LYS CA CT -0.240000 -0.097400 0.626500 1.700000 1.700000 656 LYS HA H1 0.142600 0.000000 0.000000 1.300000 1.300000 657 LYS CB CT -0.009400 0.063000 0.004900 1.700000 1.700000 658 LYS HB2 HC 0.036200 0.000000 0.000000 1.300000 1.300000 659 LYS HB3 HC 0.036200 0.000000 0.000000 1.300000 1.300000 660 LYS CG CT 0.018700 0.039300 0.178600 1.700000 1.700000 661 LYS HG2 HC 0.010300 0.000000 0.000000 1.300000 1.300000 662 LYS HG3 HC 0.010300 0.000000 0.000000 1.300000 1.300000 663 LYS CD CT -0.047900 0.076300 0.328300 1.700000 1.700000 664 LYS HD2 HC 0.062100 0.000000 0.000000 1.300000 1.300000 665 LYS HD3 HC 0.062100 0.000000 0.000000 1.300000 1.300000 666 LYS CE CT -0.014300 0.212700 0.923600 1.700000 1.700000 667 LYS HE2 HP 0.113500 0.000000 0.000000 1.300000 1.300000 668 LYS HE3 HP 0.113500 0.000000 0.000000 1.300000 1.300000 669 LYS NZ N3 -0.385400 0.634600 0.847300 1.550000 1.550000 670 LYS HZ1 H 0.340000 0.000000 0.000000 1.300000 1.300000 671 LYS HZ2 H 0.340000 0.000000 0.000000 1.300000 1.300000 672 LYS HZ3 H 0.340000 0.000000 0.000000 1.300000 1.300000 673 LYS C C 0.734100 0.734100 -0.096500 1.700000 1.700000 674 LYS O O -0.589400 -0.589400 0.144700 1.500000 1.500000 675 THR N N -0.415700 -0.143800 0.652100 1.550000 1.550000 676 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 677 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 678 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 679 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 680 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 681 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 682 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 683 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 684 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 685 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 686 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 687 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 688 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 689 CYS N N -0.415700 -0.143800 0.587200 1.550000 1.550000 690 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 691 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 692 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 693 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 694 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 695 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 696 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 697 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 698 CYS C C 0.597300 0.597300 -0.091700 1.700000 1.700000 699 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 700 PRO N N -0.254800 -0.254800 0.477400 1.550000 1.550000 701 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 702 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 703 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 704 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 705 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 706 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 707 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 708 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 709 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 710 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 711 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 712 PRO C C 0.589600 0.589600 -0.091500 1.700000 1.700000 713 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 714 VAL N N -0.415700 -0.143800 0.455200 1.550000 1.550000 715 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 716 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 717 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 718 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 719 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 720 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 721 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 722 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 723 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 724 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 725 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 726 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 727 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 728 VAL C C 0.597300 0.597300 -0.105000 1.700000 1.700000 729 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 730 GLN N N -0.415700 -0.143800 0.535400 1.550000 1.550000 731 GLN H H 0.271900 0.000000 0.000000 1.300000 1.300000 732 GLN CA CT -0.003100 0.081900 0.566000 1.700000 1.700000 733 GLN HA H1 0.085000 0.000000 0.000000 1.300000 1.300000 734 GLN CB CT -0.003600 0.030600 0.118400 1.700000 1.700000 735 GLN HB2 HC 0.017100 0.000000 0.000000 1.300000 1.300000 736 GLN HB3 HC 0.017100 0.000000 0.000000 1.300000 1.300000 737 GLN CG CT -0.064500 0.005900 0.731600 1.700000 1.700000 738 GLN HG2 HC 0.035200 0.000000 0.000000 1.300000 1.300000 739 GLN HG3 HC 0.035200 0.000000 0.000000 1.300000 1.300000 740 GLN CD C 0.695100 0.695100 0.001900 1.700000 1.700000 741 GLN OE1 O -0.608600 -0.608600 0.086500 1.500000 1.500000 742 GLN NE2 N -0.940700 -0.090500 0.604600 1.550000 1.550000 743 GLN HE21 H 0.425100 0.000000 0.000000 1.300000 1.300000 744 GLN HE22 H 0.425100 0.000000 0.000000 1.300000 1.300000 745 GLN C C 0.597300 0.597300 -0.032500 1.700000 1.700000 746 GLN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 747 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 748 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 749 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 750 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 751 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 752 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 753 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 754 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 755 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 756 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 757 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 758 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 759 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 760 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 761 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 762 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 763 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 764 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 765 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 766 TRP N N -0.415700 -0.143800 0.538300 1.550000 1.550000 767 TRP H H 0.271900 0.000000 0.000000 1.300000 1.300000 768 TRP CA CT -0.027500 0.084800 0.601100 1.700000 1.700000 769 TRP HA H1 0.112300 0.000000 0.000000 1.300000 1.300000 770 TRP CB CT -0.005000 0.062800 0.006100 1.700000 1.700000 771 TRP HB2 HC 0.033900 0.000000 0.000000 1.300000 1.300000 772 TRP HB3 HC 0.033900 0.000000 0.000000 1.300000 1.300000 773 TRP CG C* -0.141500 -0.141500 0.088000 1.700000 1.700000 774 TRP CD1 CW -0.163800 0.042400 -0.099700 1.700000 1.700000 775 TRP HD1 H4 0.206200 0.000000 0.000000 1.300000 1.300000 776 TRP NE1 NA -0.341800 -0.000600 0.179800 1.550000 1.550000 777 TRP HE1 H 0.341200 0.000000 0.000000 1.300000 1.300000 778 TRP CE2 CN 0.138000 0.138000 0.158800 1.700000 1.700000 779 TRP CZ2 CA -0.260100 -0.102900 0.063400 1.700000 1.700000 780 TRP HZ2 HA 0.157200 0.000000 0.000000 1.300000 1.300000 781 TRP CH2 CA -0.113400 0.028300 -0.127100 1.700000 1.700000 782 TRP HH2 HA 0.141700 0.000000 0.000000 1.300000 1.300000 783 TRP CZ3 CA -0.197200 -0.052500 -0.092900 1.700000 1.700000 784 TRP HZ3 HA 0.144700 0.000000 0.000000 1.300000 1.300000 785 TRP CE3 CA -0.238700 -0.068700 0.003100 1.700000 1.700000 786 TRP HE3 HA 0.170000 0.000000 0.000000 1.300000 1.300000 787 TRP CD2 CB 0.124300 0.124300 0.052100 1.700000 1.700000 788 TRP C C 0.597300 0.597300 -0.029600 1.700000 1.700000 789 TRP O O -0.567900 -0.567900 0.029400 1.500000 1.500000 790 VAL N N -0.415700 -0.143800 0.462900 1.550000 1.550000 791 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 792 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 793 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 794 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 795 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 796 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 797 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 798 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 799 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 800 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 801 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 802 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 803 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 804 VAL C C 0.597300 0.597300 -0.183900 1.700000 1.700000 805 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 806 ASP N N -0.516300 -0.222700 0.500700 1.550000 1.550000 807 ASP H H 0.293600 0.000000 0.000000 1.300000 1.300000 808 ASP CA CT 0.038100 0.126100 0.385300 1.700000 1.700000 809 ASP HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 810 ASP CB CT -0.030300 -0.054700 0.870800 1.700000 1.700000 811 ASP HB2 HC -0.012200 0.000000 0.000000 1.300000 1.300000 812 ASP HB3 HC -0.012200 0.000000 0.000000 1.300000 1.300000 813 ASP CG C 0.799400 0.799400 -0.858100 1.700000 1.700000 814 ASP OD1 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 815 ASP OD2 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 816 ASP C C 0.536600 0.536600 -0.063000 1.700000 1.700000 817 ASP O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 818 SER N N -0.415700 -0.143800 0.452200 1.550000 1.550000 819 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 820 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 821 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 822 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 823 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 824 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 825 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 826 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 827 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 828 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 829 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 830 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 831 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 832 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 833 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 834 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 835 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 836 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 837 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 838 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 839 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 840 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 841 THR C C 0.597300 0.597300 -0.163600 1.700000 1.700000 842 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 843 PRO N N -0.254800 -0.254800 0.477400 1.550000 1.550000 844 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 845 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 846 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 847 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 848 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 849 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 850 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 851 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 852 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 853 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 854 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 855 PRO C C 0.589600 0.589600 -0.202500 1.700000 1.700000 856 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 857 PRO N N -0.254800 -0.254800 0.469700 1.550000 1.550000 858 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 859 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 860 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 861 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 862 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 863 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 864 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 865 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 866 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 867 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 868 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 869 PRO C C 0.589600 0.589600 -0.202500 1.700000 1.700000 870 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 871 PRO N N -0.254800 -0.254800 0.469700 1.550000 1.550000 872 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 873 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 874 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 875 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 876 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 877 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 878 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 879 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 880 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 881 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 882 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 883 PRO C C 0.589600 0.589600 -0.091500 1.700000 1.700000 884 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 885 GLY N N -0.415700 -0.143800 0.560200 1.550000 1.550000 886 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 887 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 888 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 889 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 890 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 891 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 892 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 893 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 894 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 895 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 896 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 897 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 898 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 899 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 900 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 901 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 902 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 903 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 904 THR C C 0.597300 0.597300 0.018000 1.700000 1.700000 905 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 906 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 907 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 908 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 909 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 910 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 911 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 912 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 913 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 914 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 915 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 916 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 917 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 918 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 919 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 920 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 921 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 922 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 923 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 924 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 925 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 926 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 927 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 928 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 929 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 930 VAL N N -0.415700 -0.143800 0.599700 1.550000 1.550000 931 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 932 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 933 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 934 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 935 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 936 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 937 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 938 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 939 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 940 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 941 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 942 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 943 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 944 VAL C C 0.597300 0.597300 -0.034400 1.700000 1.700000 945 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 946 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 947 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 948 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 949 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 950 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 951 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 952 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 953 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 954 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 955 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 956 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 957 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 958 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 959 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 960 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 961 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 962 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 963 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 964 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 965 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 966 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 967 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 968 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 969 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 970 ALA N N -0.415700 -0.143800 0.706300 1.550000 1.550000 971 ALA H H 0.271900 0.000000 0.000000 1.300000 1.300000 972 ALA CA CT 0.033700 0.116000 0.567900 1.700000 1.700000 973 ALA HA H1 0.082300 0.000000 0.000000 1.300000 1.300000 974 ALA CB CT -0.182500 -0.001600 0.114400 1.700000 1.700000 975 ALA HB1 HC 0.060300 0.000000 0.000000 1.300000 1.300000 976 ALA HB2 HC 0.060300 0.000000 0.000000 1.300000 1.300000 977 ALA HB3 HC 0.060300 0.000000 0.000000 1.300000 1.300000 978 ALA C C 0.597300 0.597300 0.001600 1.700000 1.700000 979 ALA O O -0.567900 -0.567900 0.029400 1.500000 1.500000 980 MET N N -0.415700 -0.143800 0.517800 1.550000 1.550000 981 MET H H 0.271900 0.000000 0.000000 1.300000 1.300000 982 MET CA CT -0.023700 0.064300 0.600200 1.700000 1.700000 983 MET HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 984 MET CB CT 0.034200 0.082400 0.236500 1.700000 1.700000 985 MET HB2 HC 0.024100 0.000000 0.000000 1.300000 1.300000 986 MET HB3 HC 0.024100 0.000000 0.000000 1.300000 1.300000 987 MET CG CT 0.001800 0.089800 -0.101500 1.700000 1.700000 988 MET HG2 H1 0.044000 0.000000 0.000000 1.300000 1.300000 989 MET HG3 H1 0.044000 0.000000 0.000000 1.300000 1.300000 990 MET SD S -0.273700 -0.273700 -0.032300 1.800000 1.800000 991 MET CE CT -0.053600 0.151600 -0.122100 1.700000 1.700000 992 MET HE1 H1 0.068400 0.000000 0.000000 1.300000 1.300000 993 MET HE2 H1 0.068400 0.000000 0.000000 1.300000 1.300000 994 MET HE3 H1 0.068400 0.000000 0.000000 1.300000 1.300000 995 MET C C 0.597300 0.597300 -0.050100 1.700000 1.700000 996 MET O O -0.567900 -0.567900 0.029400 1.500000 1.500000 997 ALA N N -0.415700 -0.143800 0.569500 1.550000 1.550000 998 ALA H H 0.271900 0.000000 0.000000 1.300000 1.300000 999 ALA CA CT 0.033700 0.116000 0.567900 1.700000 1.700000 1000 ALA HA H1 0.082300 0.000000 0.000000 1.300000 1.300000 1001 ALA CB CT -0.182500 -0.001600 0.114400 1.700000 1.700000 1002 ALA HB1 HC 0.060300 0.000000 0.000000 1.300000 1.300000 1003 ALA HB2 HC 0.060300 0.000000 0.000000 1.300000 1.300000 1004 ALA HB3 HC 0.060300 0.000000 0.000000 1.300000 1.300000 1005 ALA C C 0.597300 0.597300 0.001600 1.700000 1.700000 1006 ALA O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1007 ILE N N -0.415700 -0.143800 0.480700 1.550000 1.550000 1008 ILE H H 0.271900 0.000000 0.000000 1.300000 1.300000 1009 ILE CA CT -0.059700 0.027200 0.629700 1.700000 1.700000 1010 ILE HA H1 0.086900 0.000000 0.000000 1.300000 1.300000 1011 ILE CB CT 0.130300 0.149000 0.124600 1.700000 1.700000 1012 ILE HB HC 0.018700 0.000000 0.000000 1.300000 1.300000 1013 ILE CG2 CT -0.320400 -0.055800 0.093200 1.700000 1.700000 1014 ILE HG21 HC 0.088200 0.000000 0.000000 1.300000 1.300000 1015 ILE HG22 HC 0.088200 0.000000 0.000000 1.300000 1.300000 1016 ILE HG23 HC 0.088200 0.000000 0.000000 1.300000 1.300000 1017 ILE CG1 CT -0.043000 0.004200 0.143000 1.700000 1.700000 1018 ILE HG12 HC 0.023600 0.000000 0.000000 1.300000 1.300000 1019 ILE HG13 HC 0.023600 0.000000 0.000000 1.300000 1.300000 1020 ILE CD1 CT -0.066000 -0.010200 -0.006000 1.700000 1.700000 1021 ILE HD11 HC 0.018600 0.000000 0.000000 1.300000 1.300000 1022 ILE HD12 HC 0.018600 0.000000 0.000000 1.300000 1.300000 1023 ILE HD13 HC 0.018600 0.000000 0.000000 1.300000 1.300000 1024 ILE C C 0.597300 0.597300 -0.087200 1.700000 1.700000 1025 ILE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1026 TYR N N -0.415700 -0.143800 0.539700 1.550000 1.550000 1027 TYR H H 0.271900 0.000000 0.000000 1.300000 1.300000 1028 TYR CA CT -0.001400 0.086200 0.583500 1.700000 1.700000 1029 TYR HA H1 0.087600 0.000000 0.000000 1.300000 1.300000 1030 TYR CB CT -0.015200 0.043800 0.128900 1.700000 1.700000 1031 TYR HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 1032 TYR HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 1033 TYR CG CA -0.001100 -0.001100 0.001300 1.700000 1.700000 1034 TYR CD1 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 1035 TYR HD1 HA 0.169900 0.000000 0.000000 1.300000 1.300000 1036 TYR CE1 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 1037 TYR HE1 HA 0.165600 0.000000 0.000000 1.300000 1.300000 1038 TYR CZ C 0.322600 0.322600 0.026900 1.700000 1.700000 1039 TYR OH OH -0.557900 -0.158700 0.163900 1.500000 1.500000 1040 TYR HH HO 0.399200 0.000000 0.000000 0.800000 0.800000 1041 TYR CE2 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 1042 TYR HE2 HA 0.165600 0.000000 0.000000 1.300000 1.300000 1043 TYR CD2 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 1044 TYR HD2 HA 0.169900 0.000000 0.000000 1.300000 1.300000 1045 TYR C C 0.597300 0.597300 0.042400 1.700000 1.700000 1046 TYR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1047 LYS N N -0.347900 -0.073200 0.426700 1.550000 1.550000 1048 LYS H H 0.274700 0.000000 0.000000 1.300000 1.300000 1049 LYS CA CT -0.240000 -0.097400 0.626500 1.700000 1.700000 1050 LYS HA H1 0.142600 0.000000 0.000000 1.300000 1.300000 1051 LYS CB CT -0.009400 0.063000 0.004900 1.700000 1.700000 1052 LYS HB2 HC 0.036200 0.000000 0.000000 1.300000 1.300000 1053 LYS HB3 HC 0.036200 0.000000 0.000000 1.300000 1.300000 1054 LYS CG CT 0.018700 0.039300 0.178600 1.700000 1.700000 1055 LYS HG2 HC 0.010300 0.000000 0.000000 1.300000 1.300000 1056 LYS HG3 HC 0.010300 0.000000 0.000000 1.300000 1.300000 1057 LYS CD CT -0.047900 0.076300 0.328300 1.700000 1.700000 1058 LYS HD2 HC 0.062100 0.000000 0.000000 1.300000 1.300000 1059 LYS HD3 HC 0.062100 0.000000 0.000000 1.300000 1.300000 1060 LYS CE CT -0.014300 0.212700 0.923600 1.700000 1.700000 1061 LYS HE2 HP 0.113500 0.000000 0.000000 1.300000 1.300000 1062 LYS HE3 HP 0.113500 0.000000 0.000000 1.300000 1.300000 1063 LYS NZ N3 -0.385400 0.634600 0.847300 1.550000 1.550000 1064 LYS HZ1 H 0.340000 0.000000 0.000000 1.300000 1.300000 1065 LYS HZ2 H 0.340000 0.000000 0.000000 1.300000 1.300000 1066 LYS HZ3 H 0.340000 0.000000 0.000000 1.300000 1.300000 1067 LYS C C 0.734100 0.734100 -0.096500 1.700000 1.700000 1068 LYS O O -0.589400 -0.589400 0.144700 1.500000 1.500000 1069 GLN N N -0.415700 -0.143800 0.672200 1.550000 1.550000 1070 GLN H H 0.271900 0.000000 0.000000 1.300000 1.300000 1071 GLN CA CT -0.003100 0.081900 0.566000 1.700000 1.700000 1072 GLN HA H1 0.085000 0.000000 0.000000 1.300000 1.300000 1073 GLN CB CT -0.003600 0.030600 0.118400 1.700000 1.700000 1074 GLN HB2 HC 0.017100 0.000000 0.000000 1.300000 1.300000 1075 GLN HB3 HC 0.017100 0.000000 0.000000 1.300000 1.300000 1076 GLN CG CT -0.064500 0.005900 0.731600 1.700000 1.700000 1077 GLN HG2 HC 0.035200 0.000000 0.000000 1.300000 1.300000 1078 GLN HG3 HC 0.035200 0.000000 0.000000 1.300000 1.300000 1079 GLN CD C 0.695100 0.695100 0.001900 1.700000 1.700000 1080 GLN OE1 O -0.608600 -0.608600 0.086500 1.500000 1.500000 1081 GLN NE2 N -0.940700 -0.090500 0.604600 1.550000 1.550000 1082 GLN HE21 H 0.425100 0.000000 0.000000 1.300000 1.300000 1083 GLN HE22 H 0.425100 0.000000 0.000000 1.300000 1.300000 1084 GLN C C 0.597300 0.597300 -0.032500 1.700000 1.700000 1085 GLN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1086 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 1087 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 1088 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 1089 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 1090 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 1091 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 1092 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 1093 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 1094 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 1095 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 1096 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1097 GLN N N -0.415700 -0.143800 0.535400 1.550000 1.550000 1098 GLN H H 0.271900 0.000000 0.000000 1.300000 1.300000 1099 GLN CA CT -0.003100 0.081900 0.566000 1.700000 1.700000 1100 GLN HA H1 0.085000 0.000000 0.000000 1.300000 1.300000 1101 GLN CB CT -0.003600 0.030600 0.118400 1.700000 1.700000 1102 GLN HB2 HC 0.017100 0.000000 0.000000 1.300000 1.300000 1103 GLN HB3 HC 0.017100 0.000000 0.000000 1.300000 1.300000 1104 GLN CG CT -0.064500 0.005900 0.731600 1.700000 1.700000 1105 GLN HG2 HC 0.035200 0.000000 0.000000 1.300000 1.300000 1106 GLN HG3 HC 0.035200 0.000000 0.000000 1.300000 1.300000 1107 GLN CD C 0.695100 0.695100 0.001900 1.700000 1.700000 1108 GLN OE1 O -0.608600 -0.608600 0.086500 1.500000 1.500000 1109 GLN NE2 N -0.940700 -0.090500 0.604600 1.550000 1.550000 1110 GLN HE21 H 0.425100 0.000000 0.000000 1.300000 1.300000 1111 GLN HE22 H 0.425100 0.000000 0.000000 1.300000 1.300000 1112 GLN C C 0.597300 0.597300 -0.032500 1.700000 1.700000 1113 GLN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1114 HIE N N -0.415700 -0.143800 0.531400 1.550000 1.550000 1115 HIE H H 0.271900 0.000000 0.000000 1.300000 1.300000 1116 HIE CA CT -0.058100 0.077900 0.597400 1.700000 1.700000 1117 HIE HA H1 0.136000 0.000000 0.000000 1.300000 1.300000 1118 HIE CB CT -0.007400 0.066000 0.330700 1.700000 1.700000 1119 HIE HB2 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1120 HIE HB3 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1121 HIE CG CC 0.186800 0.186800 -0.324900 1.700000 1.700000 1122 HIE ND1 NB -0.543200 -0.543200 -0.049400 1.550000 1.550000 1123 HIE CE1 CR 0.163500 0.307000 -0.181800 1.700000 1.700000 1124 HIE HE1 H5 0.143500 0.000000 0.000000 1.300000 1.300000 1125 HIE NE2 NA -0.279500 0.054400 0.326900 1.550000 1.550000 1126 HIE HE2 H 0.333900 0.000000 0.000000 1.300000 1.300000 1127 HIE CD2 CW -0.220700 -0.034500 0.206700 1.700000 1.700000 1128 HIE HD2 H4 0.186200 0.000000 0.000000 1.300000 1.300000 1129 HIE C C 0.597300 0.597300 -0.036500 1.700000 1.700000 1130 HIE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1131 MET N N -0.415700 -0.143800 0.517800 1.550000 1.550000 1132 MET H H 0.271900 0.000000 0.000000 1.300000 1.300000 1133 MET CA CT -0.023700 0.064300 0.600200 1.700000 1.700000 1134 MET HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 1135 MET CB CT 0.034200 0.082400 0.236500 1.700000 1.700000 1136 MET HB2 HC 0.024100 0.000000 0.000000 1.300000 1.300000 1137 MET HB3 HC 0.024100 0.000000 0.000000 1.300000 1.300000 1138 MET CG CT 0.001800 0.089800 -0.101500 1.700000 1.700000 1139 MET HG2 H1 0.044000 0.000000 0.000000 1.300000 1.300000 1140 MET HG3 H1 0.044000 0.000000 0.000000 1.300000 1.300000 1141 MET SD S -0.273700 -0.273700 -0.032300 1.800000 1.800000 1142 MET CE CT -0.053600 0.151600 -0.122100 1.700000 1.700000 1143 MET HE1 H1 0.068400 0.000000 0.000000 1.300000 1.300000 1144 MET HE2 H1 0.068400 0.000000 0.000000 1.300000 1.300000 1145 MET HE3 H1 0.068400 0.000000 0.000000 1.300000 1.300000 1146 MET C C 0.597300 0.597300 -0.050100 1.700000 1.700000 1147 MET O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1148 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 1149 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 1150 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 1151 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 1152 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 1153 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 1154 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 1155 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 1156 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 1157 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 1158 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 1159 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 1160 THR C C 0.597300 0.597300 -0.131500 1.700000 1.700000 1161 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1162 GLU N N -0.516300 -0.222700 0.524800 1.550000 1.550000 1163 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 1164 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 1165 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 1166 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 1167 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1168 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1169 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 1170 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1171 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1172 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 1173 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1174 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1175 GLU C C 0.536600 0.536600 -0.038900 1.700000 1.700000 1176 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 1177 VAL N N -0.415700 -0.143800 0.402200 1.550000 1.550000 1178 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 1179 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 1180 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 1181 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 1182 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 1183 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1184 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1185 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1186 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1187 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1188 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1189 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1190 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1191 VAL C C 0.597300 0.597300 -0.105000 1.700000 1.700000 1192 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1193 VAL N N -0.415700 -0.143800 0.462900 1.550000 1.550000 1194 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 1195 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 1196 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 1197 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 1198 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 1199 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1200 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1201 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1202 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1203 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1204 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1205 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1206 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1207 VAL C C 0.597300 0.597300 -0.034400 1.700000 1.700000 1208 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1209 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 1210 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 1211 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 1212 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 1213 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 1214 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1215 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1216 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 1217 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1218 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1219 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 1220 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1221 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1222 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 1223 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 1224 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 1225 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1226 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 1227 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 1228 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1229 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 1230 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 1231 ARG C C 0.734100 0.734100 -0.036200 1.700000 1.700000 1232 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 1233 ARG N N -0.347900 -0.073200 0.553200 1.550000 1.550000 1234 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 1235 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 1236 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 1237 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 1238 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1239 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1240 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 1241 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1242 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1243 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 1244 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1245 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1246 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 1247 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 1248 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 1249 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1250 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 1251 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 1252 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1253 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 1254 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 1255 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 1256 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 1257 CYS N N -0.415700 -0.143800 0.724000 1.550000 1.550000 1258 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 1259 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 1260 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 1261 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 1262 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 1263 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 1264 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 1265 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 1266 CYS C C 0.597300 0.597300 -0.091700 1.700000 1.700000 1267 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1268 PRO N N -0.254800 -0.254800 0.477400 1.550000 1.550000 1269 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 1270 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1271 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1272 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 1273 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1274 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1275 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 1276 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1277 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1278 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 1279 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 1280 PRO C C 0.589600 0.589600 -0.091500 1.700000 1.700000 1281 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 1282 HIE N N -0.415700 -0.143800 0.523700 1.550000 1.550000 1283 HIE H H 0.271900 0.000000 0.000000 1.300000 1.300000 1284 HIE CA CT -0.058100 0.077900 0.597400 1.700000 1.700000 1285 HIE HA H1 0.136000 0.000000 0.000000 1.300000 1.300000 1286 HIE CB CT -0.007400 0.066000 0.330700 1.700000 1.700000 1287 HIE HB2 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1288 HIE HB3 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1289 HIE CG CC 0.186800 0.186800 -0.324900 1.700000 1.700000 1290 HIE ND1 NB -0.543200 -0.543200 -0.049400 1.550000 1.550000 1291 HIE CE1 CR 0.163500 0.307000 -0.181800 1.700000 1.700000 1292 HIE HE1 H5 0.143500 0.000000 0.000000 1.300000 1.300000 1293 HIE NE2 NA -0.279500 0.054400 0.326900 1.550000 1.550000 1294 HIE HE2 H 0.333900 0.000000 0.000000 1.300000 1.300000 1295 HIE CD2 CW -0.220700 -0.034500 0.206700 1.700000 1.700000 1296 HIE HD2 H4 0.186200 0.000000 0.000000 1.300000 1.300000 1297 HIE C C 0.597300 0.597300 -0.036500 1.700000 1.700000 1298 HIE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1299 HIE N N -0.415700 -0.143800 0.531400 1.550000 1.550000 1300 HIE H H 0.271900 0.000000 0.000000 1.300000 1.300000 1301 HIE CA CT -0.058100 0.077900 0.597400 1.700000 1.700000 1302 HIE HA H1 0.136000 0.000000 0.000000 1.300000 1.300000 1303 HIE CB CT -0.007400 0.066000 0.330700 1.700000 1.700000 1304 HIE HB2 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1305 HIE HB3 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1306 HIE CG CC 0.186800 0.186800 -0.324900 1.700000 1.700000 1307 HIE ND1 NB -0.543200 -0.543200 -0.049400 1.550000 1.550000 1308 HIE CE1 CR 0.163500 0.307000 -0.181800 1.700000 1.700000 1309 HIE HE1 H5 0.143500 0.000000 0.000000 1.300000 1.300000 1310 HIE NE2 NA -0.279500 0.054400 0.326900 1.550000 1.550000 1311 HIE HE2 H 0.333900 0.000000 0.000000 1.300000 1.300000 1312 HIE CD2 CW -0.220700 -0.034500 0.206700 1.700000 1.700000 1313 HIE HD2 H4 0.186200 0.000000 0.000000 1.300000 1.300000 1314 HIE C C 0.597300 0.597300 -0.115400 1.700000 1.700000 1315 HIE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1316 GLU N N -0.516300 -0.222700 0.524800 1.550000 1.550000 1317 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 1318 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 1319 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 1320 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 1321 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1322 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1323 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 1324 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1325 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1326 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 1327 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1328 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1329 GLU C C 0.536600 0.536600 0.031700 1.700000 1.700000 1330 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 1331 ARG N N -0.347900 -0.073200 0.355700 1.550000 1.550000 1332 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 1333 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 1334 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 1335 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 1336 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1337 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1338 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 1339 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1340 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1341 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 1342 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1343 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1344 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 1345 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 1346 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 1347 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1348 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 1349 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 1350 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1351 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 1352 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 1353 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 1354 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 1355 CYS N N -0.415700 -0.143800 0.724000 1.550000 1.550000 1356 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 1357 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 1358 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 1359 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 1360 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 1361 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 1362 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 1363 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 1364 CYS C C 0.597300 0.597300 0.019300 1.700000 1.700000 1365 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1366 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 1367 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 1368 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 1369 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 1370 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 1371 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 1372 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 1373 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 1374 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 1375 SER C C 0.597300 0.597300 -0.133900 1.700000 1.700000 1376 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1377 ASP N N -0.516300 -0.222700 0.500700 1.550000 1.550000 1378 ASP H H 0.293600 0.000000 0.000000 1.300000 1.300000 1379 ASP CA CT 0.038100 0.126100 0.385300 1.700000 1.700000 1380 ASP HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 1381 ASP CB CT -0.030300 -0.054700 0.870800 1.700000 1.700000 1382 ASP HB2 HC -0.012200 0.000000 0.000000 1.300000 1.300000 1383 ASP HB3 HC -0.012200 0.000000 0.000000 1.300000 1.300000 1384 ASP CG C 0.799400 0.799400 -0.858100 1.700000 1.700000 1385 ASP OD1 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 1386 ASP OD2 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 1387 ASP C C 0.536600 0.536600 -0.063000 1.700000 1.700000 1388 ASP O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 1389 SER N N -0.415700 -0.143800 0.452200 1.550000 1.550000 1390 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 1391 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 1392 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 1393 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 1394 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 1395 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 1396 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 1397 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 1398 SER C C 0.597300 0.597300 -0.133900 1.700000 1.700000 1399 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1400 ASP N N -0.516300 -0.222700 0.500700 1.550000 1.550000 1401 ASP H H 0.293600 0.000000 0.000000 1.300000 1.300000 1402 ASP CA CT 0.038100 0.126100 0.385300 1.700000 1.700000 1403 ASP HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 1404 ASP CB CT -0.030300 -0.054700 0.870800 1.700000 1.700000 1405 ASP HB2 HC -0.012200 0.000000 0.000000 1.300000 1.300000 1406 ASP HB3 HC -0.012200 0.000000 0.000000 1.300000 1.300000 1407 ASP CG C 0.799400 0.799400 -0.858100 1.700000 1.700000 1408 ASP OD1 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 1409 ASP OD2 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 1410 ASP C C 0.536600 0.536600 -0.063000 1.700000 1.700000 1411 ASP O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 1412 GLY N N -0.415700 -0.143800 0.507200 1.550000 1.550000 1413 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 1414 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 1415 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 1416 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 1417 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 1418 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1419 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 1420 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 1421 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 1422 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 1423 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 1424 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 1425 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 1426 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 1427 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 1428 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 1429 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1430 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1431 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1432 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 1433 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1434 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1435 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1436 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 1437 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1438 ALA N N -0.415700 -0.143800 0.569500 1.550000 1.550000 1439 ALA H H 0.271900 0.000000 0.000000 1.300000 1.300000 1440 ALA CA CT 0.033700 0.116000 0.567900 1.700000 1.700000 1441 ALA HA H1 0.082300 0.000000 0.000000 1.300000 1.300000 1442 ALA CB CT -0.182500 -0.001600 0.114400 1.700000 1.700000 1443 ALA HB1 HC 0.060300 0.000000 0.000000 1.300000 1.300000 1444 ALA HB2 HC 0.060300 0.000000 0.000000 1.300000 1.300000 1445 ALA HB3 HC 0.060300 0.000000 0.000000 1.300000 1.300000 1446 ALA C C 0.597300 0.597300 -0.109400 1.700000 1.700000 1447 ALA O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1448 PRO N N -0.254800 -0.254800 0.477400 1.550000 1.550000 1449 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 1450 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1451 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1452 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 1453 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1454 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1455 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 1456 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1457 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1458 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 1459 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 1460 PRO C C 0.589600 0.589600 -0.202500 1.700000 1.700000 1461 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 1462 PRO N N -0.254800 -0.254800 0.469700 1.550000 1.550000 1463 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 1464 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1465 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1466 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 1467 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1468 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1469 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 1470 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1471 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1472 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 1473 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 1474 PRO C C 0.589600 0.589600 -0.091500 1.700000 1.700000 1475 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 1476 GLN N N -0.415700 -0.143800 0.527700 1.550000 1.550000 1477 GLN H H 0.271900 0.000000 0.000000 1.300000 1.300000 1478 GLN CA CT -0.003100 0.081900 0.566000 1.700000 1.700000 1479 GLN HA H1 0.085000 0.000000 0.000000 1.300000 1.300000 1480 GLN CB CT -0.003600 0.030600 0.118400 1.700000 1.700000 1481 GLN HB2 HC 0.017100 0.000000 0.000000 1.300000 1.300000 1482 GLN HB3 HC 0.017100 0.000000 0.000000 1.300000 1.300000 1483 GLN CG CT -0.064500 0.005900 0.731600 1.700000 1.700000 1484 GLN HG2 HC 0.035200 0.000000 0.000000 1.300000 1.300000 1485 GLN HG3 HC 0.035200 0.000000 0.000000 1.300000 1.300000 1486 GLN CD C 0.695100 0.695100 0.001900 1.700000 1.700000 1487 GLN OE1 O -0.608600 -0.608600 0.086500 1.500000 1.500000 1488 GLN NE2 N -0.940700 -0.090500 0.604600 1.550000 1.550000 1489 GLN HE21 H 0.425100 0.000000 0.000000 1.300000 1.300000 1490 GLN HE22 H 0.425100 0.000000 0.000000 1.300000 1.300000 1491 GLN C C 0.597300 0.597300 -0.032500 1.700000 1.700000 1492 GLN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1493 HIE N N -0.415700 -0.143800 0.531400 1.550000 1.550000 1494 HIE H H 0.271900 0.000000 0.000000 1.300000 1.300000 1495 HIE CA CT -0.058100 0.077900 0.597400 1.700000 1.700000 1496 HIE HA H1 0.136000 0.000000 0.000000 1.300000 1.300000 1497 HIE CB CT -0.007400 0.066000 0.330700 1.700000 1.700000 1498 HIE HB2 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1499 HIE HB3 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1500 HIE CG CC 0.186800 0.186800 -0.324900 1.700000 1.700000 1501 HIE ND1 NB -0.543200 -0.543200 -0.049400 1.550000 1.550000 1502 HIE CE1 CR 0.163500 0.307000 -0.181800 1.700000 1.700000 1503 HIE HE1 H5 0.143500 0.000000 0.000000 1.300000 1.300000 1504 HIE NE2 NA -0.279500 0.054400 0.326900 1.550000 1.550000 1505 HIE HE2 H 0.333900 0.000000 0.000000 1.300000 1.300000 1506 HIE CD2 CW -0.220700 -0.034500 0.206700 1.700000 1.700000 1507 HIE HD2 H4 0.186200 0.000000 0.000000 1.300000 1.300000 1508 HIE C C 0.597300 0.597300 -0.036500 1.700000 1.700000 1509 HIE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1510 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 1511 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 1512 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 1513 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 1514 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 1515 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 1516 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 1517 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 1518 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 1519 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 1520 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1521 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1522 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1523 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 1524 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1525 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1526 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1527 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 1528 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1529 ILE N N -0.415700 -0.143800 0.480700 1.550000 1.550000 1530 ILE H H 0.271900 0.000000 0.000000 1.300000 1.300000 1531 ILE CA CT -0.059700 0.027200 0.629700 1.700000 1.700000 1532 ILE HA H1 0.086900 0.000000 0.000000 1.300000 1.300000 1533 ILE CB CT 0.130300 0.149000 0.124600 1.700000 1.700000 1534 ILE HB HC 0.018700 0.000000 0.000000 1.300000 1.300000 1535 ILE CG2 CT -0.320400 -0.055800 0.093200 1.700000 1.700000 1536 ILE HG21 HC 0.088200 0.000000 0.000000 1.300000 1.300000 1537 ILE HG22 HC 0.088200 0.000000 0.000000 1.300000 1.300000 1538 ILE HG23 HC 0.088200 0.000000 0.000000 1.300000 1.300000 1539 ILE CG1 CT -0.043000 0.004200 0.143000 1.700000 1.700000 1540 ILE HG12 HC 0.023600 0.000000 0.000000 1.300000 1.300000 1541 ILE HG13 HC 0.023600 0.000000 0.000000 1.300000 1.300000 1542 ILE CD1 CT -0.066000 -0.010200 -0.006000 1.700000 1.700000 1543 ILE HD11 HC 0.018600 0.000000 0.000000 1.300000 1.300000 1544 ILE HD12 HC 0.018600 0.000000 0.000000 1.300000 1.300000 1545 ILE HD13 HC 0.018600 0.000000 0.000000 1.300000 1.300000 1546 ILE C C 0.597300 0.597300 -0.016600 1.700000 1.700000 1547 ILE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1548 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 1549 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 1550 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 1551 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 1552 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 1553 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1554 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1555 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 1556 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1557 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1558 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 1559 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1560 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1561 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 1562 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 1563 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 1564 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1565 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 1566 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 1567 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1568 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 1569 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 1570 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 1571 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 1572 VAL N N -0.415700 -0.143800 0.599700 1.550000 1.550000 1573 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 1574 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 1575 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 1576 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 1577 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 1578 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1579 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1580 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1581 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1582 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1583 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1584 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1585 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1586 VAL C C 0.597300 0.597300 -0.183900 1.700000 1.700000 1587 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1588 GLU N N -0.516300 -0.222700 0.524800 1.550000 1.550000 1589 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 1590 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 1591 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 1592 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 1593 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1594 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1595 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 1596 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1597 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1598 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 1599 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1600 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1601 GLU C C 0.536600 0.536600 -0.038900 1.700000 1.700000 1602 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 1603 GLY N N -0.415700 -0.143800 0.507200 1.550000 1.550000 1604 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 1605 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 1606 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 1607 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 1608 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 1609 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1610 ASN N N -0.415700 -0.143800 0.572600 1.550000 1.550000 1611 ASN H H 0.271900 0.000000 0.000000 1.300000 1.300000 1612 ASN CA CT 0.014300 0.119100 0.527900 1.700000 1.700000 1613 ASN HA H1 0.104800 0.000000 0.000000 1.300000 1.300000 1614 ASN CB CT -0.204100 -0.044700 0.787400 1.700000 1.700000 1615 ASN HB2 HC 0.079700 0.000000 0.000000 1.300000 1.300000 1616 ASN HB3 HC 0.079700 0.000000 0.000000 1.300000 1.300000 1617 ASN CG C 0.713000 0.713000 -0.004700 1.700000 1.700000 1618 ASN OD1 O -0.593100 -0.593100 0.119900 1.500000 1.500000 1619 ASN ND2 N -0.919100 -0.079900 0.633100 1.550000 1.550000 1620 ASN HD21 H 0.419600 0.000000 0.000000 1.300000 1.300000 1621 ASN HD22 H 0.419600 0.000000 0.000000 1.300000 1.300000 1622 ASN C C 0.597300 0.597300 0.004700 1.700000 1.700000 1623 ASN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1624 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 1625 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 1626 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 1627 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 1628 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 1629 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 1630 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 1631 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 1632 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 1633 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 1634 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1635 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1636 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1637 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 1638 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1639 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1640 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1641 LEU C C 0.597300 0.597300 -0.003400 1.700000 1.700000 1642 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1643 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 1644 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 1645 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 1646 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 1647 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 1648 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1649 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1650 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 1651 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1652 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1653 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 1654 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1655 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1656 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 1657 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 1658 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 1659 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1660 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 1661 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 1662 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1663 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 1664 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 1665 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 1666 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 1667 VAL N N -0.415700 -0.143800 0.599700 1.550000 1.550000 1668 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 1669 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 1670 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 1671 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 1672 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 1673 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1674 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1675 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1676 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1677 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1678 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1679 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1680 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1681 VAL C C 0.597300 0.597300 -0.183900 1.700000 1.700000 1682 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1683 GLU N N -0.516300 -0.222700 0.524800 1.550000 1.550000 1684 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 1685 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 1686 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 1687 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 1688 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1689 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1690 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 1691 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1692 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1693 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 1694 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1695 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1696 GLU C C 0.536600 0.536600 -0.038900 1.700000 1.700000 1697 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 1698 TYR N N -0.415700 -0.143800 0.479000 1.550000 1.550000 1699 TYR H H 0.271900 0.000000 0.000000 1.300000 1.300000 1700 TYR CA CT -0.001400 0.086200 0.583500 1.700000 1.700000 1701 TYR HA H1 0.087600 0.000000 0.000000 1.300000 1.300000 1702 TYR CB CT -0.015200 0.043800 0.128900 1.700000 1.700000 1703 TYR HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 1704 TYR HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 1705 TYR CG CA -0.001100 -0.001100 0.001300 1.700000 1.700000 1706 TYR CD1 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 1707 TYR HD1 HA 0.169900 0.000000 0.000000 1.300000 1.300000 1708 TYR CE1 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 1709 TYR HE1 HA 0.165600 0.000000 0.000000 1.300000 1.300000 1710 TYR CZ C 0.322600 0.322600 0.026900 1.700000 1.700000 1711 TYR OH OH -0.557900 -0.158700 0.163900 1.500000 1.500000 1712 TYR HH HO 0.399200 0.000000 0.000000 0.800000 0.800000 1713 TYR CE2 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 1714 TYR HE2 HA 0.165600 0.000000 0.000000 1.300000 1.300000 1715 TYR CD2 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 1716 TYR HD2 HA 0.169900 0.000000 0.000000 1.300000 1.300000 1717 TYR C C 0.597300 0.597300 -0.028200 1.700000 1.700000 1718 TYR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1719 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 1720 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 1721 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 1722 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 1723 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 1724 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 1725 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 1726 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 1727 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 1728 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 1729 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1730 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1731 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1732 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 1733 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1734 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1735 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 1736 LEU C C 0.597300 0.597300 -0.152900 1.700000 1.700000 1737 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1738 ASP N N -0.516300 -0.222700 0.500700 1.550000 1.550000 1739 ASP H H 0.293600 0.000000 0.000000 1.300000 1.300000 1740 ASP CA CT 0.038100 0.126100 0.385300 1.700000 1.700000 1741 ASP HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 1742 ASP CB CT -0.030300 -0.054700 0.870800 1.700000 1.700000 1743 ASP HB2 HC -0.012200 0.000000 0.000000 1.300000 1.300000 1744 ASP HB3 HC -0.012200 0.000000 0.000000 1.300000 1.300000 1745 ASP CG C 0.799400 0.799400 -0.858100 1.700000 1.700000 1746 ASP OD1 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 1747 ASP OD2 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 1748 ASP C C 0.536600 0.536600 -0.141900 1.700000 1.700000 1749 ASP O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 1750 ASP N N -0.516300 -0.222700 0.440000 1.550000 1.550000 1751 ASP H H 0.293600 0.000000 0.000000 1.300000 1.300000 1752 ASP CA CT 0.038100 0.126100 0.385300 1.700000 1.700000 1753 ASP HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 1754 ASP CB CT -0.030300 -0.054700 0.870800 1.700000 1.700000 1755 ASP HB2 HC -0.012200 0.000000 0.000000 1.300000 1.300000 1756 ASP HB3 HC -0.012200 0.000000 0.000000 1.300000 1.300000 1757 ASP CG C 0.799400 0.799400 -0.858100 1.700000 1.700000 1758 ASP OD1 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 1759 ASP OD2 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 1760 ASP C C 0.536600 0.536600 0.007600 1.700000 1.700000 1761 ASP O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 1762 ARG N N -0.347900 -0.073200 0.355700 1.550000 1.550000 1763 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 1764 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 1765 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 1766 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 1767 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1768 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1769 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 1770 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1771 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1772 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 1773 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1774 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1775 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 1776 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 1777 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 1778 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1779 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 1780 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 1781 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1782 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 1783 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 1784 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 1785 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 1786 ASN N N -0.415700 -0.143800 0.709400 1.550000 1.550000 1787 ASN H H 0.271900 0.000000 0.000000 1.300000 1.300000 1788 ASN CA CT 0.014300 0.119100 0.527900 1.700000 1.700000 1789 ASN HA H1 0.104800 0.000000 0.000000 1.300000 1.300000 1790 ASN CB CT -0.204100 -0.044700 0.787400 1.700000 1.700000 1791 ASN HB2 HC 0.079700 0.000000 0.000000 1.300000 1.300000 1792 ASN HB3 HC 0.079700 0.000000 0.000000 1.300000 1.300000 1793 ASN CG C 0.713000 0.713000 -0.004700 1.700000 1.700000 1794 ASN OD1 O -0.593100 -0.593100 0.119900 1.500000 1.500000 1795 ASN ND2 N -0.919100 -0.079900 0.633100 1.550000 1.550000 1796 ASN HD21 H 0.419600 0.000000 0.000000 1.300000 1.300000 1797 ASN HD22 H 0.419600 0.000000 0.000000 1.300000 1.300000 1798 ASN C C 0.597300 0.597300 0.004700 1.700000 1.700000 1799 ASN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1800 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 1801 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 1802 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 1803 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 1804 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 1805 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 1806 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 1807 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 1808 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 1809 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 1810 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 1811 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 1812 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 1813 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1814 PHE N N -0.415700 -0.143800 0.548900 1.550000 1.550000 1815 PHE H H 0.271900 0.000000 0.000000 1.300000 1.300000 1816 PHE CA CT -0.002400 0.095400 0.573600 1.700000 1.700000 1817 PHE HA H1 0.097800 0.000000 0.000000 1.300000 1.300000 1818 PHE CB CT -0.034300 0.024700 0.131900 1.700000 1.700000 1819 PHE HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 1820 PHE HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 1821 PHE CG CA 0.011800 0.011800 0.051300 1.700000 1.700000 1822 PHE CD1 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 1823 PHE HD1 HA 0.133000 0.000000 0.000000 1.300000 1.300000 1824 PHE CE1 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 1825 PHE HE1 HA 0.143000 0.000000 0.000000 1.300000 1.300000 1826 PHE CZ CA -0.107200 0.022500 -0.032300 1.700000 1.700000 1827 PHE HZ HA 0.129700 0.000000 0.000000 1.300000 1.300000 1828 PHE CE2 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 1829 PHE HE2 HA 0.143000 0.000000 0.000000 1.300000 1.300000 1830 PHE CD2 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 1831 PHE HD2 HA 0.133000 0.000000 0.000000 1.300000 1.300000 1832 PHE C C 0.597300 0.597300 0.051600 1.700000 1.700000 1833 PHE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1834 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 1835 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 1836 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 1837 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 1838 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 1839 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1840 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 1841 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 1842 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1843 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 1844 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 1845 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1846 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 1847 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 1848 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 1849 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 1850 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1851 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 1852 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 1853 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 1854 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 1855 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 1856 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 1857 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 1858 HIE N N -0.415700 -0.143800 0.668200 1.550000 1.550000 1859 HIE H H 0.271900 0.000000 0.000000 1.300000 1.300000 1860 HIE CA CT -0.058100 0.077900 0.597400 1.700000 1.700000 1861 HIE HA H1 0.136000 0.000000 0.000000 1.300000 1.300000 1862 HIE CB CT -0.007400 0.066000 0.330700 1.700000 1.700000 1863 HIE HB2 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1864 HIE HB3 HC 0.036700 0.000000 0.000000 1.300000 1.300000 1865 HIE CG CC 0.186800 0.186800 -0.324900 1.700000 1.700000 1866 HIE ND1 NB -0.543200 -0.543200 -0.049400 1.550000 1.550000 1867 HIE CE1 CR 0.163500 0.307000 -0.181800 1.700000 1.700000 1868 HIE HE1 H5 0.143500 0.000000 0.000000 1.300000 1.300000 1869 HIE NE2 NA -0.279500 0.054400 0.326900 1.550000 1.550000 1870 HIE HE2 H 0.333900 0.000000 0.000000 1.300000 1.300000 1871 HIE CD2 CW -0.220700 -0.034500 0.206700 1.700000 1.700000 1872 HIE HD2 H4 0.186200 0.000000 0.000000 1.300000 1.300000 1873 HIE C C 0.597300 0.597300 -0.036500 1.700000 1.700000 1874 HIE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1875 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 1876 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 1877 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 1878 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 1879 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 1880 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 1881 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 1882 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 1883 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 1884 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 1885 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1886 VAL N N -0.415700 -0.143800 0.462900 1.550000 1.550000 1887 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 1888 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 1889 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 1890 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 1891 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 1892 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1893 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1894 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1895 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1896 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1897 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1898 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1899 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1900 VAL C C 0.597300 0.597300 -0.105000 1.700000 1.700000 1901 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1902 VAL N N -0.415700 -0.143800 0.462900 1.550000 1.550000 1903 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 1904 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 1905 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 1906 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 1907 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 1908 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1909 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1910 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1911 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1912 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1913 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1914 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1915 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1916 VAL C C 0.597300 0.597300 -0.105000 1.700000 1.700000 1917 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1918 VAL N N -0.415700 -0.143800 0.462900 1.550000 1.550000 1919 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 1920 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 1921 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 1922 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 1923 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 1924 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1925 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1926 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1927 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1928 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 1929 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1930 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1931 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 1932 VAL C C 0.597300 0.597300 -0.216000 1.700000 1.700000 1933 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1934 PRO N N -0.254800 -0.254800 0.477400 1.550000 1.550000 1935 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 1936 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1937 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1938 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 1939 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1940 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1941 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 1942 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1943 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1944 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 1945 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 1946 PRO C C 0.589600 0.589600 -0.091500 1.700000 1.700000 1947 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 1948 TYR N N -0.415700 -0.143800 0.532000 1.550000 1.550000 1949 TYR H H 0.271900 0.000000 0.000000 1.300000 1.300000 1950 TYR CA CT -0.001400 0.086200 0.583500 1.700000 1.700000 1951 TYR HA H1 0.087600 0.000000 0.000000 1.300000 1.300000 1952 TYR CB CT -0.015200 0.043800 0.128900 1.700000 1.700000 1953 TYR HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 1954 TYR HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 1955 TYR CG CA -0.001100 -0.001100 0.001300 1.700000 1.700000 1956 TYR CD1 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 1957 TYR HD1 HA 0.169900 0.000000 0.000000 1.300000 1.300000 1958 TYR CE1 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 1959 TYR HE1 HA 0.165600 0.000000 0.000000 1.300000 1.300000 1960 TYR CZ C 0.322600 0.322600 0.026900 1.700000 1.700000 1961 TYR OH OH -0.557900 -0.158700 0.163900 1.500000 1.500000 1962 TYR HH HO 0.399200 0.000000 0.000000 0.800000 0.800000 1963 TYR CE2 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 1964 TYR HE2 HA 0.165600 0.000000 0.000000 1.300000 1.300000 1965 TYR CD2 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 1966 TYR HD2 HA 0.169900 0.000000 0.000000 1.300000 1.300000 1967 TYR C C 0.597300 0.597300 -0.107100 1.700000 1.700000 1968 TYR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 1969 GLU N N -0.516300 -0.222700 0.524800 1.550000 1.550000 1970 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 1971 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 1972 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 1973 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 1974 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1975 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 1976 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 1977 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1978 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 1979 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 1980 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1981 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 1982 GLU C C 0.536600 0.536600 -0.149900 1.700000 1.700000 1983 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 1984 PRO N N -0.254800 -0.254800 0.416700 1.550000 1.550000 1985 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 1986 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1987 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 1988 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 1989 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1990 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 1991 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 1992 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1993 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 1994 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 1995 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 1996 PRO C C 0.589600 0.589600 -0.202500 1.700000 1.700000 1997 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 1998 PRO N N -0.254800 -0.254800 0.469700 1.550000 1.550000 1999 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 2000 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 2001 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 2002 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 2003 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 2004 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 2005 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 2006 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 2007 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 2008 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 2009 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 2010 PRO C C 0.589600 0.589600 -0.170400 1.700000 1.700000 2011 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 2012 GLU N N -0.516300 -0.222700 0.517100 1.550000 1.550000 2013 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 2014 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 2015 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 2016 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 2017 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2018 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2019 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 2020 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2021 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2022 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 2023 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2024 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2025 GLU C C 0.536600 0.536600 -0.038900 1.700000 1.700000 2026 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 2027 VAL N N -0.415700 -0.143800 0.402200 1.550000 1.550000 2028 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 2029 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 2030 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 2031 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 2032 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 2033 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 2034 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2035 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2036 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2037 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 2038 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2039 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2040 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2041 VAL C C 0.597300 0.597300 -0.105000 1.700000 1.700000 2042 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2043 GLY N N -0.415700 -0.143800 0.567900 1.550000 1.550000 2044 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 2045 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 2046 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2047 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2048 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 2049 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2050 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 2051 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 2052 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 2053 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 2054 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 2055 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2056 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2057 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 2058 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 2059 SER C C 0.597300 0.597300 -0.133900 1.700000 1.700000 2060 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2061 ASP N N -0.516300 -0.222700 0.500700 1.550000 1.550000 2062 ASP H H 0.293600 0.000000 0.000000 1.300000 1.300000 2063 ASP CA CT 0.038100 0.126100 0.385300 1.700000 1.700000 2064 ASP HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 2065 ASP CB CT -0.030300 -0.054700 0.870800 1.700000 1.700000 2066 ASP HB2 HC -0.012200 0.000000 0.000000 1.300000 1.300000 2067 ASP HB3 HC -0.012200 0.000000 0.000000 1.300000 1.300000 2068 ASP CG C 0.799400 0.799400 -0.858100 1.700000 1.700000 2069 ASP OD1 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 2070 ASP OD2 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 2071 ASP C C 0.536600 0.536600 -0.063000 1.700000 1.700000 2072 ASP O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 2073 CYS N N -0.415700 -0.143800 0.526500 1.550000 1.550000 2074 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 2075 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 2076 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 2077 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 2078 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2079 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2080 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 2081 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 2082 CYS C C 0.597300 0.597300 0.019300 1.700000 1.700000 2083 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2084 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 2085 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 2086 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 2087 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 2088 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 2089 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 2090 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 2091 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2092 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2093 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2094 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 2095 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 2096 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 2097 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2098 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 2099 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 2100 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 2101 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 2102 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 2103 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 2104 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 2105 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2106 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2107 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2108 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 2109 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 2110 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 2111 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2112 ILE N N -0.415700 -0.143800 0.480700 1.550000 1.550000 2113 ILE H H 0.271900 0.000000 0.000000 1.300000 1.300000 2114 ILE CA CT -0.059700 0.027200 0.629700 1.700000 1.700000 2115 ILE HA H1 0.086900 0.000000 0.000000 1.300000 1.300000 2116 ILE CB CT 0.130300 0.149000 0.124600 1.700000 1.700000 2117 ILE HB HC 0.018700 0.000000 0.000000 1.300000 1.300000 2118 ILE CG2 CT -0.320400 -0.055800 0.093200 1.700000 1.700000 2119 ILE HG21 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2120 ILE HG22 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2121 ILE HG23 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2122 ILE CG1 CT -0.043000 0.004200 0.143000 1.700000 1.700000 2123 ILE HG12 HC 0.023600 0.000000 0.000000 1.300000 1.300000 2124 ILE HG13 HC 0.023600 0.000000 0.000000 1.300000 1.300000 2125 ILE CD1 CT -0.066000 -0.010200 -0.006000 1.700000 1.700000 2126 ILE HD11 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2127 ILE HD12 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2128 ILE HD13 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2129 ILE C C 0.597300 0.597300 -0.087200 1.700000 1.700000 2130 ILE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2131 HIE N N -0.415700 -0.143800 0.531400 1.550000 1.550000 2132 HIE H H 0.271900 0.000000 0.000000 1.300000 1.300000 2133 HIE CA CT -0.058100 0.077900 0.597400 1.700000 1.700000 2134 HIE HA H1 0.136000 0.000000 0.000000 1.300000 1.300000 2135 HIE CB CT -0.007400 0.066000 0.330700 1.700000 1.700000 2136 HIE HB2 HC 0.036700 0.000000 0.000000 1.300000 1.300000 2137 HIE HB3 HC 0.036700 0.000000 0.000000 1.300000 1.300000 2138 HIE CG CC 0.186800 0.186800 -0.324900 1.700000 1.700000 2139 HIE ND1 NB -0.543200 -0.543200 -0.049400 1.550000 1.550000 2140 HIE CE1 CR 0.163500 0.307000 -0.181800 1.700000 1.700000 2141 HIE HE1 H5 0.143500 0.000000 0.000000 1.300000 1.300000 2142 HIE NE2 NA -0.279500 0.054400 0.326900 1.550000 1.550000 2143 HIE HE2 H 0.333900 0.000000 0.000000 1.300000 1.300000 2144 HIE CD2 CW -0.220700 -0.034500 0.206700 1.700000 1.700000 2145 HIE HD2 H4 0.186200 0.000000 0.000000 1.300000 1.300000 2146 HIE C C 0.597300 0.597300 -0.036500 1.700000 1.700000 2147 HIE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2148 TYR N N -0.415700 -0.143800 0.539700 1.550000 1.550000 2149 TYR H H 0.271900 0.000000 0.000000 1.300000 1.300000 2150 TYR CA CT -0.001400 0.086200 0.583500 1.700000 1.700000 2151 TYR HA H1 0.087600 0.000000 0.000000 1.300000 1.300000 2152 TYR CB CT -0.015200 0.043800 0.128900 1.700000 1.700000 2153 TYR HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 2154 TYR HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 2155 TYR CG CA -0.001100 -0.001100 0.001300 1.700000 1.700000 2156 TYR CD1 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 2157 TYR HD1 HA 0.169900 0.000000 0.000000 1.300000 1.300000 2158 TYR CE1 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 2159 TYR HE1 HA 0.165600 0.000000 0.000000 1.300000 1.300000 2160 TYR CZ C 0.322600 0.322600 0.026900 1.700000 1.700000 2161 TYR OH OH -0.557900 -0.158700 0.163900 1.500000 1.500000 2162 TYR HH HO 0.399200 0.000000 0.000000 0.800000 0.800000 2163 TYR CE2 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 2164 TYR HE2 HA 0.165600 0.000000 0.000000 1.300000 1.300000 2165 TYR CD2 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 2166 TYR HD2 HA 0.169900 0.000000 0.000000 1.300000 1.300000 2167 TYR C C 0.597300 0.597300 -0.028200 1.700000 1.700000 2168 TYR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2169 ASN N N -0.415700 -0.143800 0.572600 1.550000 1.550000 2170 ASN H H 0.271900 0.000000 0.000000 1.300000 1.300000 2171 ASN CA CT 0.014300 0.119100 0.527900 1.700000 1.700000 2172 ASN HA H1 0.104800 0.000000 0.000000 1.300000 1.300000 2173 ASN CB CT -0.204100 -0.044700 0.787400 1.700000 1.700000 2174 ASN HB2 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2175 ASN HB3 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2176 ASN CG C 0.713000 0.713000 -0.004700 1.700000 1.700000 2177 ASN OD1 O -0.593100 -0.593100 0.119900 1.500000 1.500000 2178 ASN ND2 N -0.919100 -0.079900 0.633100 1.550000 1.550000 2179 ASN HD21 H 0.419600 0.000000 0.000000 1.300000 1.300000 2180 ASN HD22 H 0.419600 0.000000 0.000000 1.300000 1.300000 2181 ASN C C 0.597300 0.597300 0.004700 1.700000 1.700000 2182 ASN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2183 TYR N N -0.415700 -0.143800 0.539700 1.550000 1.550000 2184 TYR H H 0.271900 0.000000 0.000000 1.300000 1.300000 2185 TYR CA CT -0.001400 0.086200 0.583500 1.700000 1.700000 2186 TYR HA H1 0.087600 0.000000 0.000000 1.300000 1.300000 2187 TYR CB CT -0.015200 0.043800 0.128900 1.700000 1.700000 2188 TYR HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 2189 TYR HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 2190 TYR CG CA -0.001100 -0.001100 0.001300 1.700000 1.700000 2191 TYR CD1 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 2192 TYR HD1 HA 0.169900 0.000000 0.000000 1.300000 1.300000 2193 TYR CE1 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 2194 TYR HE1 HA 0.165600 0.000000 0.000000 1.300000 1.300000 2195 TYR CZ C 0.322600 0.322600 0.026900 1.700000 1.700000 2196 TYR OH OH -0.557900 -0.158700 0.163900 1.500000 1.500000 2197 TYR HH HO 0.399200 0.000000 0.000000 0.800000 0.800000 2198 TYR CE2 CA -0.234100 -0.068500 0.233400 1.700000 1.700000 2199 TYR HE2 HA 0.165600 0.000000 0.000000 1.300000 1.300000 2200 TYR CD2 CA -0.190600 -0.020700 -0.090300 1.700000 1.700000 2201 TYR HD2 HA 0.169900 0.000000 0.000000 1.300000 1.300000 2202 TYR C C 0.597300 0.597300 -0.028200 1.700000 1.700000 2203 TYR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2204 MET N N -0.415700 -0.143800 0.517800 1.550000 1.550000 2205 MET H H 0.271900 0.000000 0.000000 1.300000 1.300000 2206 MET CA CT -0.023700 0.064300 0.600200 1.700000 1.700000 2207 MET HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 2208 MET CB CT 0.034200 0.082400 0.236500 1.700000 1.700000 2209 MET HB2 HC 0.024100 0.000000 0.000000 1.300000 1.300000 2210 MET HB3 HC 0.024100 0.000000 0.000000 1.300000 1.300000 2211 MET CG CT 0.001800 0.089800 -0.101500 1.700000 1.700000 2212 MET HG2 H1 0.044000 0.000000 0.000000 1.300000 1.300000 2213 MET HG3 H1 0.044000 0.000000 0.000000 1.300000 1.300000 2214 MET SD S -0.273700 -0.273700 -0.032300 1.800000 1.800000 2215 MET CE CT -0.053600 0.151600 -0.122100 1.700000 1.700000 2216 MET HE1 H1 0.068400 0.000000 0.000000 1.300000 1.300000 2217 MET HE2 H1 0.068400 0.000000 0.000000 1.300000 1.300000 2218 MET HE3 H1 0.068400 0.000000 0.000000 1.300000 1.300000 2219 MET C C 0.597300 0.597300 -0.050100 1.700000 1.700000 2220 MET O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2221 CYS N N -0.415700 -0.143800 0.587200 1.550000 1.550000 2222 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 2223 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 2224 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 2225 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 2226 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2227 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2228 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 2229 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 2230 CYS C C 0.597300 0.597300 0.019300 1.700000 1.700000 2231 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2232 ASN N N -0.415700 -0.143800 0.572600 1.550000 1.550000 2233 ASN H H 0.271900 0.000000 0.000000 1.300000 1.300000 2234 ASN CA CT 0.014300 0.119100 0.527900 1.700000 1.700000 2235 ASN HA H1 0.104800 0.000000 0.000000 1.300000 1.300000 2236 ASN CB CT -0.204100 -0.044700 0.787400 1.700000 1.700000 2237 ASN HB2 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2238 ASN HB3 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2239 ASN CG C 0.713000 0.713000 -0.004700 1.700000 1.700000 2240 ASN OD1 O -0.593100 -0.593100 0.119900 1.500000 1.500000 2241 ASN ND2 N -0.919100 -0.079900 0.633100 1.550000 1.550000 2242 ASN HD21 H 0.419600 0.000000 0.000000 1.300000 1.300000 2243 ASN HD22 H 0.419600 0.000000 0.000000 1.300000 1.300000 2244 ASN C C 0.597300 0.597300 0.004700 1.700000 1.700000 2245 ASN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2246 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 2247 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 2248 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 2249 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 2250 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 2251 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2252 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2253 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 2254 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 2255 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 2256 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2257 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 2258 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 2259 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 2260 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 2261 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 2262 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2263 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2264 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 2265 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 2266 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 2267 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2268 CYS N N -0.415700 -0.143800 0.587200 1.550000 1.550000 2269 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 2270 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 2271 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 2272 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 2273 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2274 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2275 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 2276 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 2277 CYS C C 0.597300 0.597300 0.019300 1.700000 1.700000 2278 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2279 MET N N -0.415700 -0.143800 0.517800 1.550000 1.550000 2280 MET H H 0.271900 0.000000 0.000000 1.300000 1.300000 2281 MET CA CT -0.023700 0.064300 0.600200 1.700000 1.700000 2282 MET HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 2283 MET CB CT 0.034200 0.082400 0.236500 1.700000 1.700000 2284 MET HB2 HC 0.024100 0.000000 0.000000 1.300000 1.300000 2285 MET HB3 HC 0.024100 0.000000 0.000000 1.300000 1.300000 2286 MET CG CT 0.001800 0.089800 -0.101500 1.700000 1.700000 2287 MET HG2 H1 0.044000 0.000000 0.000000 1.300000 1.300000 2288 MET HG3 H1 0.044000 0.000000 0.000000 1.300000 1.300000 2289 MET SD S -0.273700 -0.273700 -0.032300 1.800000 1.800000 2290 MET CE CT -0.053600 0.151600 -0.122100 1.700000 1.700000 2291 MET HE1 H1 0.068400 0.000000 0.000000 1.300000 1.300000 2292 MET HE2 H1 0.068400 0.000000 0.000000 1.300000 1.300000 2293 MET HE3 H1 0.068400 0.000000 0.000000 1.300000 1.300000 2294 MET C C 0.597300 0.597300 -0.050100 1.700000 1.700000 2295 MET O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2296 GLY N N -0.415700 -0.143800 0.567900 1.550000 1.550000 2297 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 2298 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 2299 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2300 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2301 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 2302 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2303 GLY N N -0.415700 -0.143800 0.567900 1.550000 1.550000 2304 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 2305 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 2306 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2307 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2308 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 2309 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2310 MET N N -0.415700 -0.143800 0.517800 1.550000 1.550000 2311 MET H H 0.271900 0.000000 0.000000 1.300000 1.300000 2312 MET CA CT -0.023700 0.064300 0.600200 1.700000 1.700000 2313 MET HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 2314 MET CB CT 0.034200 0.082400 0.236500 1.700000 1.700000 2315 MET HB2 HC 0.024100 0.000000 0.000000 1.300000 1.300000 2316 MET HB3 HC 0.024100 0.000000 0.000000 1.300000 1.300000 2317 MET CG CT 0.001800 0.089800 -0.101500 1.700000 1.700000 2318 MET HG2 H1 0.044000 0.000000 0.000000 1.300000 1.300000 2319 MET HG3 H1 0.044000 0.000000 0.000000 1.300000 1.300000 2320 MET SD S -0.273700 -0.273700 -0.032300 1.800000 1.800000 2321 MET CE CT -0.053600 0.151600 -0.122100 1.700000 1.700000 2322 MET HE1 H1 0.068400 0.000000 0.000000 1.300000 1.300000 2323 MET HE2 H1 0.068400 0.000000 0.000000 1.300000 1.300000 2324 MET HE3 H1 0.068400 0.000000 0.000000 1.300000 1.300000 2325 MET C C 0.597300 0.597300 -0.050100 1.700000 1.700000 2326 MET O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2327 ASN N N -0.415700 -0.143800 0.572600 1.550000 1.550000 2328 ASN H H 0.271900 0.000000 0.000000 1.300000 1.300000 2329 ASN CA CT 0.014300 0.119100 0.527900 1.700000 1.700000 2330 ASN HA H1 0.104800 0.000000 0.000000 1.300000 1.300000 2331 ASN CB CT -0.204100 -0.044700 0.787400 1.700000 1.700000 2332 ASN HB2 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2333 ASN HB3 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2334 ASN CG C 0.713000 0.713000 -0.004700 1.700000 1.700000 2335 ASN OD1 O -0.593100 -0.593100 0.119900 1.500000 1.500000 2336 ASN ND2 N -0.919100 -0.079900 0.633100 1.550000 1.550000 2337 ASN HD21 H 0.419600 0.000000 0.000000 1.300000 1.300000 2338 ASN HD22 H 0.419600 0.000000 0.000000 1.300000 1.300000 2339 ASN C C 0.597300 0.597300 0.075300 1.700000 1.700000 2340 ASN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2341 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 2342 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 2343 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 2344 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 2345 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 2346 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2347 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2348 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 2349 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2350 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2351 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 2352 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2353 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2354 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 2355 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 2356 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 2357 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2358 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 2359 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 2360 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2361 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 2362 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 2363 ARG C C 0.734100 0.734100 -0.036200 1.700000 1.700000 2364 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 2365 ARG N N -0.347900 -0.073200 0.553200 1.550000 1.550000 2366 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 2367 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 2368 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 2369 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 2370 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2371 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2372 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 2373 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2374 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2375 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 2376 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2377 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2378 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 2379 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 2380 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 2381 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2382 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 2383 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 2384 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2385 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 2386 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 2387 ARG C C 0.734100 0.734100 -0.217800 1.700000 1.700000 2388 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 2389 PRO N N -0.254800 -0.254800 0.614200 1.550000 1.550000 2390 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 2391 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 2392 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 2393 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 2394 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 2395 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 2396 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 2397 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 2398 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 2399 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 2400 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 2401 PRO C C 0.589600 0.589600 -0.091500 1.700000 1.700000 2402 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 2403 ILE N N -0.415700 -0.143800 0.473000 1.550000 1.550000 2404 ILE H H 0.271900 0.000000 0.000000 1.300000 1.300000 2405 ILE CA CT -0.059700 0.027200 0.629700 1.700000 1.700000 2406 ILE HA H1 0.086900 0.000000 0.000000 1.300000 1.300000 2407 ILE CB CT 0.130300 0.149000 0.124600 1.700000 1.700000 2408 ILE HB HC 0.018700 0.000000 0.000000 1.300000 1.300000 2409 ILE CG2 CT -0.320400 -0.055800 0.093200 1.700000 1.700000 2410 ILE HG21 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2411 ILE HG22 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2412 ILE HG23 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2413 ILE CG1 CT -0.043000 0.004200 0.143000 1.700000 1.700000 2414 ILE HG12 HC 0.023600 0.000000 0.000000 1.300000 1.300000 2415 ILE HG13 HC 0.023600 0.000000 0.000000 1.300000 1.300000 2416 ILE CD1 CT -0.066000 -0.010200 -0.006000 1.700000 1.700000 2417 ILE HD11 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2418 ILE HD12 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2419 ILE HD13 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2420 ILE C C 0.597300 0.597300 -0.087200 1.700000 1.700000 2421 ILE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2422 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 2423 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 2424 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 2425 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 2426 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 2427 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 2428 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 2429 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 2430 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 2431 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 2432 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2433 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2434 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2435 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 2436 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2437 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2438 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2439 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 2440 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2441 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 2442 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 2443 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 2444 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 2445 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 2446 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 2447 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 2448 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2449 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2450 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2451 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 2452 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 2453 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 2454 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2455 ILE N N -0.415700 -0.143800 0.480700 1.550000 1.550000 2456 ILE H H 0.271900 0.000000 0.000000 1.300000 1.300000 2457 ILE CA CT -0.059700 0.027200 0.629700 1.700000 1.700000 2458 ILE HA H1 0.086900 0.000000 0.000000 1.300000 1.300000 2459 ILE CB CT 0.130300 0.149000 0.124600 1.700000 1.700000 2460 ILE HB HC 0.018700 0.000000 0.000000 1.300000 1.300000 2461 ILE CG2 CT -0.320400 -0.055800 0.093200 1.700000 1.700000 2462 ILE HG21 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2463 ILE HG22 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2464 ILE HG23 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2465 ILE CG1 CT -0.043000 0.004200 0.143000 1.700000 1.700000 2466 ILE HG12 HC 0.023600 0.000000 0.000000 1.300000 1.300000 2467 ILE HG13 HC 0.023600 0.000000 0.000000 1.300000 1.300000 2468 ILE CD1 CT -0.066000 -0.010200 -0.006000 1.700000 1.700000 2469 ILE HD11 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2470 ILE HD12 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2471 ILE HD13 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2472 ILE C C 0.597300 0.597300 -0.087200 1.700000 1.700000 2473 ILE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2474 ILE N N -0.415700 -0.143800 0.480700 1.550000 1.550000 2475 ILE H H 0.271900 0.000000 0.000000 1.300000 1.300000 2476 ILE CA CT -0.059700 0.027200 0.629700 1.700000 1.700000 2477 ILE HA H1 0.086900 0.000000 0.000000 1.300000 1.300000 2478 ILE CB CT 0.130300 0.149000 0.124600 1.700000 1.700000 2479 ILE HB HC 0.018700 0.000000 0.000000 1.300000 1.300000 2480 ILE CG2 CT -0.320400 -0.055800 0.093200 1.700000 1.700000 2481 ILE HG21 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2482 ILE HG22 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2483 ILE HG23 HC 0.088200 0.000000 0.000000 1.300000 1.300000 2484 ILE CG1 CT -0.043000 0.004200 0.143000 1.700000 1.700000 2485 ILE HG12 HC 0.023600 0.000000 0.000000 1.300000 1.300000 2486 ILE HG13 HC 0.023600 0.000000 0.000000 1.300000 1.300000 2487 ILE CD1 CT -0.066000 -0.010200 -0.006000 1.700000 1.700000 2488 ILE HD11 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2489 ILE HD12 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2490 ILE HD13 HC 0.018600 0.000000 0.000000 1.300000 1.300000 2491 ILE C C 0.597300 0.597300 -0.087200 1.700000 1.700000 2492 ILE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2493 THR N N -0.415700 -0.143800 0.515300 1.550000 1.550000 2494 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 2495 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 2496 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 2497 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 2498 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 2499 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 2500 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2501 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2502 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2503 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 2504 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 2505 THR C C 0.597300 0.597300 -0.052600 1.700000 1.700000 2506 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2507 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 2508 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 2509 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 2510 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 2511 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 2512 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 2513 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 2514 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 2515 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 2516 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 2517 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2518 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2519 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2520 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 2521 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2522 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2523 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2524 LEU C C 0.597300 0.597300 -0.152900 1.700000 1.700000 2525 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2526 GLU N N -0.516300 -0.222700 0.524800 1.550000 1.550000 2527 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 2528 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 2529 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 2530 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 2531 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2532 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2533 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 2534 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2535 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2536 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 2537 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2538 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2539 GLU C C 0.536600 0.536600 -0.117800 1.700000 1.700000 2540 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 2541 ASP N N -0.516300 -0.222700 0.440000 1.550000 1.550000 2542 ASP H H 0.293600 0.000000 0.000000 1.300000 1.300000 2543 ASP CA CT 0.038100 0.126100 0.385300 1.700000 1.700000 2544 ASP HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 2545 ASP CB CT -0.030300 -0.054700 0.870800 1.700000 1.700000 2546 ASP HB2 HC -0.012200 0.000000 0.000000 1.300000 1.300000 2547 ASP HB3 HC -0.012200 0.000000 0.000000 1.300000 1.300000 2548 ASP CG C 0.799400 0.799400 -0.858100 1.700000 1.700000 2549 ASP OD1 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 2550 ASP OD2 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 2551 ASP C C 0.536600 0.536600 -0.063000 1.700000 1.700000 2552 ASP O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 2553 SER N N -0.415700 -0.143800 0.452200 1.550000 1.550000 2554 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 2555 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 2556 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 2557 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 2558 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2559 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2560 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 2561 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 2562 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 2563 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2564 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 2565 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 2566 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 2567 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 2568 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 2569 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2570 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2571 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 2572 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 2573 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 2574 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2575 GLY N N -0.415700 -0.143800 0.567900 1.550000 1.550000 2576 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 2577 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 2578 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2579 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2580 GLY C C 0.597300 0.597300 -0.000000 1.700000 1.700000 2581 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2582 ASN N N -0.415700 -0.143800 0.572600 1.550000 1.550000 2583 ASN H H 0.271900 0.000000 0.000000 1.300000 1.300000 2584 ASN CA CT 0.014300 0.119100 0.527900 1.700000 1.700000 2585 ASN HA H1 0.104800 0.000000 0.000000 1.300000 1.300000 2586 ASN CB CT -0.204100 -0.044700 0.787400 1.700000 1.700000 2587 ASN HB2 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2588 ASN HB3 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2589 ASN CG C 0.713000 0.713000 -0.004700 1.700000 1.700000 2590 ASN OD1 O -0.593100 -0.593100 0.119900 1.500000 1.500000 2591 ASN ND2 N -0.919100 -0.079900 0.633100 1.550000 1.550000 2592 ASN HD21 H 0.419600 0.000000 0.000000 1.300000 1.300000 2593 ASN HD22 H 0.419600 0.000000 0.000000 1.300000 1.300000 2594 ASN C C 0.597300 0.597300 0.004700 1.700000 1.700000 2595 ASN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2596 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 2597 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 2598 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 2599 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 2600 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 2601 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 2602 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 2603 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 2604 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 2605 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 2606 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2607 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2608 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2609 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 2610 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2611 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2612 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2613 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 2614 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2615 LEU N N -0.415700 -0.143800 0.493900 1.550000 1.550000 2616 LEU H H 0.271900 0.000000 0.000000 1.300000 1.300000 2617 LEU CA CT -0.051800 0.040400 0.475100 1.700000 1.700000 2618 LEU HA H1 0.092200 0.000000 0.000000 1.300000 1.300000 2619 LEU CB CT -0.110200 -0.018800 0.338600 1.700000 1.700000 2620 LEU HB2 HC 0.045700 0.000000 0.000000 1.300000 1.300000 2621 LEU HB3 HC 0.045700 0.000000 0.000000 1.300000 1.300000 2622 LEU CG CT 0.353100 0.317000 0.074000 1.700000 1.700000 2623 LEU HG HC -0.036100 0.000000 0.000000 1.300000 1.300000 2624 LEU CD1 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 2625 LEU HD11 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2626 LEU HD12 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2627 LEU HD13 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2628 LEU CD2 CT -0.412100 -0.112100 0.204900 1.700000 1.700000 2629 LEU HD21 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2630 LEU HD22 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2631 LEU HD23 HC 0.100000 0.000000 0.000000 1.300000 1.300000 2632 LEU C C 0.597300 0.597300 -0.074000 1.700000 1.700000 2633 LEU O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2634 GLY N N -0.415700 -0.143800 0.567900 1.550000 1.550000 2635 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 2636 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 2637 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2638 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2639 GLY C C 0.597300 0.597300 0.070600 1.700000 1.700000 2640 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2641 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 2642 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 2643 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 2644 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 2645 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 2646 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2647 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2648 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 2649 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2650 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2651 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 2652 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2653 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2654 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 2655 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 2656 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 2657 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2658 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 2659 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 2660 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2661 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 2662 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 2663 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 2664 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 2665 ASN N N -0.415700 -0.143800 0.709400 1.550000 1.550000 2666 ASN H H 0.271900 0.000000 0.000000 1.300000 1.300000 2667 ASN CA CT 0.014300 0.119100 0.527900 1.700000 1.700000 2668 ASN HA H1 0.104800 0.000000 0.000000 1.300000 1.300000 2669 ASN CB CT -0.204100 -0.044700 0.787400 1.700000 1.700000 2670 ASN HB2 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2671 ASN HB3 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2672 ASN CG C 0.713000 0.713000 -0.004700 1.700000 1.700000 2673 ASN OD1 O -0.593100 -0.593100 0.119900 1.500000 1.500000 2674 ASN ND2 N -0.919100 -0.079900 0.633100 1.550000 1.550000 2675 ASN HD21 H 0.419600 0.000000 0.000000 1.300000 1.300000 2676 ASN HD22 H 0.419600 0.000000 0.000000 1.300000 1.300000 2677 ASN C C 0.597300 0.597300 0.004700 1.700000 1.700000 2678 ASN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2679 SER N N -0.415700 -0.143800 0.512900 1.550000 1.550000 2680 SER H H 0.271900 0.000000 0.000000 1.300000 1.300000 2681 SER CA CT -0.024900 0.059400 0.795000 1.700000 1.700000 2682 SER HA H1 0.084300 0.000000 0.000000 1.300000 1.300000 2683 SER CB CT 0.211700 0.282100 0.114400 1.700000 1.700000 2684 SER HB2 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2685 SER HB3 H1 0.035200 0.000000 0.000000 1.300000 1.300000 2686 SER OG OH -0.654600 -0.227100 0.055000 1.500000 1.500000 2687 SER HG HO 0.427500 0.000000 0.000000 0.800000 0.800000 2688 SER C C 0.597300 0.597300 -0.055000 1.700000 1.700000 2689 SER O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2690 PHE N N -0.415700 -0.143800 0.548900 1.550000 1.550000 2691 PHE H H 0.271900 0.000000 0.000000 1.300000 1.300000 2692 PHE CA CT -0.002400 0.095400 0.573600 1.700000 1.700000 2693 PHE HA H1 0.097800 0.000000 0.000000 1.300000 1.300000 2694 PHE CB CT -0.034300 0.024700 0.131900 1.700000 1.700000 2695 PHE HB2 HC 0.029500 0.000000 0.000000 1.300000 1.300000 2696 PHE HB3 HC 0.029500 0.000000 0.000000 1.300000 1.300000 2697 PHE CG CA 0.011800 0.011800 0.051300 1.700000 1.700000 2698 PHE CD1 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 2699 PHE HD1 HA 0.133000 0.000000 0.000000 1.300000 1.300000 2700 PHE CE1 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 2701 PHE HE1 HA 0.143000 0.000000 0.000000 1.300000 1.300000 2702 PHE CZ CA -0.107200 0.022500 -0.032300 1.700000 1.700000 2703 PHE HZ HA 0.129700 0.000000 0.000000 1.300000 1.300000 2704 PHE CE2 CA -0.170400 -0.027400 0.002500 1.700000 1.700000 2705 PHE HE2 HA 0.143000 0.000000 0.000000 1.300000 1.300000 2706 PHE CD2 CA -0.125600 0.007400 -0.008200 1.700000 1.700000 2707 PHE HD2 HA 0.133000 0.000000 0.000000 1.300000 1.300000 2708 PHE C C 0.597300 0.597300 -0.097900 1.700000 1.700000 2709 PHE O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2710 GLU N N -0.516300 -0.222700 0.524800 1.550000 1.550000 2711 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 2712 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 2713 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 2714 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 2715 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2716 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2717 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 2718 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2719 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2720 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 2721 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2722 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2723 GLU C C 0.536600 0.536600 -0.038900 1.700000 1.700000 2724 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 2725 VAL N N -0.415700 -0.143800 0.402200 1.550000 1.550000 2726 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 2727 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 2728 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 2729 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 2730 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 2731 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 2732 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2733 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2734 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2735 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 2736 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2737 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2738 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2739 VAL C C 0.597300 0.597300 -0.034400 1.700000 1.700000 2740 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2741 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 2742 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 2743 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 2744 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 2745 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 2746 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2747 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2748 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 2749 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2750 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2751 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 2752 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2753 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2754 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 2755 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 2756 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 2757 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2758 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 2759 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 2760 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2761 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 2762 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 2763 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 2764 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 2765 VAL N N -0.415700 -0.143800 0.599700 1.550000 1.550000 2766 VAL H H 0.271900 0.000000 0.000000 1.300000 1.300000 2767 VAL CA CT -0.087500 0.009400 0.731700 1.700000 1.700000 2768 VAL HA H1 0.096900 0.000000 0.000000 1.300000 1.300000 2769 VAL CB CT 0.298500 0.268800 0.114400 1.700000 1.700000 2770 VAL HB HC -0.029700 0.000000 0.000000 1.300000 1.300000 2771 VAL CG1 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 2772 VAL HG11 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2773 VAL HG12 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2774 VAL HG13 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2775 VAL CG2 CT -0.319200 -0.081900 0.186900 1.700000 1.700000 2776 VAL HG21 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2777 VAL HG22 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2778 VAL HG23 HC 0.079100 0.000000 0.000000 1.300000 1.300000 2779 VAL C C 0.597300 0.597300 -0.105000 1.700000 1.700000 2780 VAL O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2781 CYS N N -0.415700 -0.143800 0.587200 1.550000 1.550000 2782 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 2783 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 2784 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 2785 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 2786 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2787 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2788 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 2789 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 2790 CYS C C 0.597300 0.597300 0.019300 1.700000 1.700000 2791 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2792 ALA N N -0.415700 -0.143800 0.569500 1.550000 1.550000 2793 ALA H H 0.271900 0.000000 0.000000 1.300000 1.300000 2794 ALA CA CT 0.033700 0.116000 0.567900 1.700000 1.700000 2795 ALA HA H1 0.082300 0.000000 0.000000 1.300000 1.300000 2796 ALA CB CT -0.182500 -0.001600 0.114400 1.700000 1.700000 2797 ALA HB1 HC 0.060300 0.000000 0.000000 1.300000 1.300000 2798 ALA HB2 HC 0.060300 0.000000 0.000000 1.300000 1.300000 2799 ALA HB3 HC 0.060300 0.000000 0.000000 1.300000 1.300000 2800 ALA C C 0.597300 0.597300 0.001600 1.700000 1.700000 2801 ALA O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2802 CYS N N -0.415700 -0.143800 0.587200 1.550000 1.550000 2803 CYS H H 0.271900 0.000000 0.000000 1.300000 1.300000 2804 CYS CA CT 0.021300 0.133700 0.686500 1.700000 1.700000 2805 CYS HA H1 0.112400 0.000000 0.000000 1.300000 1.300000 2806 CYS CB CT -0.123100 0.099300 0.114400 1.700000 1.700000 2807 CYS HB2 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2808 CYS HB3 H1 0.111200 0.000000 0.000000 1.300000 1.300000 2809 CYS SG SH -0.311900 -0.118600 -0.019300 1.800000 1.800000 2810 CYS HG HS 0.193300 0.000000 0.000000 0.800000 0.800000 2811 CYS C C 0.597300 0.597300 -0.091700 1.700000 1.700000 2812 CYS O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2813 PRO N N -0.254800 -0.254800 0.477400 1.550000 1.550000 2814 PRO CD CT 0.019200 0.097400 -0.095900 1.700000 1.700000 2815 PRO HD2 H1 0.039100 0.000000 0.000000 1.300000 1.300000 2816 PRO HD3 H1 0.039100 0.000000 0.000000 1.300000 1.300000 2817 PRO CG CT 0.018900 0.061500 0.202500 1.700000 1.700000 2818 PRO HG2 HC 0.021300 0.000000 0.000000 1.300000 1.300000 2819 PRO HG3 HC 0.021300 0.000000 0.000000 1.300000 1.300000 2820 PRO CB CT -0.007000 0.043600 0.142600 1.700000 1.700000 2821 PRO HB2 HC 0.025300 0.000000 0.000000 1.300000 1.300000 2822 PRO HB3 HC 0.025300 0.000000 0.000000 1.300000 1.300000 2823 PRO CA CT -0.026600 0.037500 0.415900 1.700000 1.700000 2824 PRO HA H1 0.064100 0.000000 0.000000 1.300000 1.300000 2825 PRO C C 0.589600 0.589600 -0.091500 1.700000 1.700000 2826 PRO O O -0.574800 -0.574800 0.014800 1.500000 1.500000 2827 GLY N N -0.415700 -0.143800 0.560200 1.550000 1.550000 2828 GLY H H 0.271900 0.000000 0.000000 1.300000 1.300000 2829 GLY CA CT -0.025200 0.114400 0.567900 1.700000 1.700000 2830 GLY HA2 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2831 GLY HA3 H1 0.069800 0.000000 0.000000 1.300000 1.300000 2832 GLY C C 0.597300 0.597300 0.070600 1.700000 1.700000 2833 GLY O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2834 ARG N N -0.347900 -0.073200 0.416400 1.550000 1.550000 2835 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 2836 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 2837 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 2838 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 2839 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2840 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2841 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 2842 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2843 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2844 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 2845 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2846 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2847 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 2848 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 2849 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 2850 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2851 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 2852 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 2853 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2854 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 2855 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 2856 ARG C C 0.734100 0.734100 -0.185700 1.700000 1.700000 2857 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 2858 ASP N N -0.516300 -0.222700 0.637500 1.550000 1.550000 2859 ASP H H 0.293600 0.000000 0.000000 1.300000 1.300000 2860 ASP CA CT 0.038100 0.126100 0.385300 1.700000 1.700000 2861 ASP HA H1 0.088000 0.000000 0.000000 1.300000 1.300000 2862 ASP CB CT -0.030300 -0.054700 0.870800 1.700000 1.700000 2863 ASP HB2 HC -0.012200 0.000000 0.000000 1.300000 1.300000 2864 ASP HB3 HC -0.012200 0.000000 0.000000 1.300000 1.300000 2865 ASP CG C 0.799400 0.799400 -0.858100 1.700000 1.700000 2866 ASP OD1 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 2867 ASP OD2 O2 -0.801400 -0.801400 -0.002000 1.500000 1.500000 2868 ASP C C 0.536600 0.536600 0.007600 1.700000 1.700000 2869 ASP O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 2870 ARG N N -0.347900 -0.073200 0.355700 1.550000 1.550000 2871 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 2872 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 2873 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 2874 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 2875 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2876 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2877 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 2878 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2879 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2880 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 2881 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2882 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2883 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 2884 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 2885 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 2886 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2887 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 2888 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 2889 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2890 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 2891 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 2892 ARG C C 0.734100 0.734100 -0.036200 1.700000 1.700000 2893 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 2894 ARG N N -0.347900 -0.073200 0.553200 1.550000 1.550000 2895 ARG H H 0.274700 0.000000 0.000000 1.300000 1.300000 2896 ARG CA CT -0.263700 -0.107700 0.617900 1.700000 1.700000 2897 ARG HA H1 0.156000 0.000000 0.000000 1.300000 1.300000 2898 ARG CB CT -0.000700 0.064700 0.053000 1.700000 1.700000 2899 ARG HB2 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2900 ARG HB3 HC 0.032700 0.000000 0.000000 1.300000 1.300000 2901 ARG CG CT 0.039000 0.096000 0.346700 1.700000 1.700000 2902 ARG HG2 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2903 ARG HG3 HC 0.028500 0.000000 0.000000 1.300000 1.300000 2904 ARG CD CT 0.048600 0.186000 0.098100 1.700000 1.700000 2905 ARG HD2 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2906 ARG HD3 H1 0.068700 0.000000 0.000000 1.300000 1.300000 2907 ARG NE N2 -0.529500 -0.183900 0.809700 1.550000 1.550000 2908 ARG HE H 0.345600 0.000000 0.000000 1.300000 1.300000 2909 ARG CZ CA 0.807600 0.807600 0.689500 1.700000 1.700000 2910 ARG NH1 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2911 ARG HH11 H 0.447800 0.000000 0.000000 1.300000 1.300000 2912 ARG HH12 H 0.447800 0.000000 0.000000 1.300000 1.300000 2913 ARG NH2 N2 -0.862700 0.032900 0.840500 1.550000 1.550000 2914 ARG HH21 H 0.447800 0.000000 0.000000 1.300000 1.300000 2915 ARG HH22 H 0.447800 0.000000 0.000000 1.300000 1.300000 2916 ARG C C 0.734100 0.734100 -0.106800 1.700000 1.700000 2917 ARG O O -0.589400 -0.589400 0.144700 1.500000 1.500000 2918 THR N N -0.415700 -0.143800 0.652100 1.550000 1.550000 2919 THR H H 0.271900 0.000000 0.000000 1.300000 1.300000 2920 THR CA CT -0.038900 0.061800 0.885000 1.700000 1.700000 2921 THR HA H1 0.100700 0.000000 0.000000 1.300000 1.300000 2922 THR CB CT 0.365400 0.369700 0.114400 1.700000 1.700000 2923 THR HB H1 0.004300 0.000000 0.000000 1.300000 1.300000 2924 THR CG2 CT -0.243800 -0.051200 0.318500 1.700000 1.700000 2925 THR HG21 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2926 THR HG22 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2927 THR HG23 HC 0.064200 0.000000 0.000000 1.300000 1.300000 2928 THR OG1 OH -0.676100 -0.265900 0.103800 1.500000 1.500000 2929 THR HG1 HO 0.410200 0.000000 0.000000 0.800000 0.800000 2930 THR C C 0.597300 0.597300 -0.131500 1.700000 1.700000 2931 THR O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2932 GLU N N -0.516300 -0.222700 0.524800 1.550000 1.550000 2933 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 2934 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 2935 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 2936 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 2937 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2938 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2939 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 2940 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2941 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2942 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 2943 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2944 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2945 GLU C C 0.536600 0.536600 -0.117800 1.700000 1.700000 2946 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 2947 GLU N N -0.516300 -0.222700 0.464100 1.550000 1.550000 2948 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 2949 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 2950 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 2951 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 2952 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2953 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2954 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 2955 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2956 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2957 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 2958 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2959 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2960 GLU C C 0.536600 0.536600 -0.117800 1.700000 1.700000 2961 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 2962 GLU N N -0.516300 -0.222700 0.464100 1.550000 1.550000 2963 GLU H H 0.293600 0.000000 0.000000 1.300000 1.300000 2964 GLU CA CT 0.039700 0.150200 0.485500 1.700000 1.700000 2965 GLU HA H1 0.110500 0.000000 0.000000 1.300000 1.300000 2966 GLU CB CT 0.056000 0.021400 0.100200 1.700000 1.700000 2967 GLU HB2 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2968 GLU HB3 HC -0.017300 0.000000 0.000000 1.300000 1.300000 2969 GLU CG CT 0.013600 -0.071400 0.755400 1.700000 1.700000 2970 GLU HG2 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2971 GLU HG3 HC -0.042500 0.000000 0.000000 1.300000 1.300000 2972 GLU CD C 0.805400 0.805400 -0.903600 1.700000 1.700000 2973 GLU OE1 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2974 GLU OE2 O2 -0.818800 -0.818800 -0.013400 1.500000 1.500000 2975 GLU C C 0.536600 0.536600 -0.038900 1.700000 1.700000 2976 GLU O O -0.581900 -0.581900 -0.045300 1.500000 1.500000 2977 ASN N N -0.415700 -0.143800 0.511900 1.550000 1.550000 2978 ASN H H 0.271900 0.000000 0.000000 1.300000 1.300000 2979 ASN CA CT 0.014300 0.119100 0.527900 1.700000 1.700000 2980 ASN HA H1 0.104800 0.000000 0.000000 1.300000 1.300000 2981 ASN CB CT -0.204100 -0.044700 0.787400 1.700000 1.700000 2982 ASN HB2 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2983 ASN HB3 HC 0.079700 0.000000 0.000000 1.300000 1.300000 2984 ASN CG C 0.713000 0.713000 -0.004700 1.700000 1.700000 2985 ASN OD1 O -0.593100 -0.593100 0.119900 1.500000 1.500000 2986 ASN ND2 N -0.919100 -0.079900 0.633100 1.550000 1.550000 2987 ASN HD21 H 0.419600 0.000000 0.000000 1.300000 1.300000 2988 ASN HD22 H 0.419600 0.000000 0.000000 1.300000 1.300000 2989 ASN C C 0.597300 0.597300 0.034500 1.700000 1.700000 2990 ASN O O -0.567900 -0.567900 0.029400 1.500000 1.500000 2991 LEU N N -0.382100 -0.114000 0.333200 1.550000 1.550000 2992 LEU H H 0.268100 0.000000 0.000000 1.300000 1.300000 2993 LEU CA CT -0.284700 -0.150100 0.516400 1.700000 1.700000 2994 LEU HA H1 0.134600 0.000000 0.000000 1.300000 1.300000 2995 LEU CB CT -0.246900 -0.052100 0.131000 1.700000 1.700000 2996 LEU HB2 HC 0.097400 0.000000 0.000000 1.300000 1.300000 2997 LEU HB3 HC 0.097400 0.000000 0.000000 1.300000 1.300000 2998 LEU CG CT 0.370600 0.333200 0.071300 1.700000 1.700000 2999 LEU HG HC -0.037400 0.000000 0.000000 1.300000 1.300000 3000 LEU CD1 CT -0.416300 -0.104900 0.228300 1.700000 1.700000 3001 LEU HD11 HC 0.103800 0.000000 0.000000 1.300000 1.300000 3002 LEU HD12 HC 0.103800 0.000000 0.000000 1.300000 1.300000 3003 LEU HD13 HC 0.103800 0.000000 0.000000 1.300000 1.300000 3004 LEU CD2 CT -0.416300 -0.104900 0.228300 1.700000 1.700000 3005 LEU HD21 HC 0.103800 0.000000 0.000000 1.300000 1.300000 3006 LEU HD22 HC 0.103800 0.000000 0.000000 1.300000 1.300000 3007 LEU HD23 HC 0.103800 0.000000 0.000000 1.300000 1.300000 3008 LEU C C 0.832600 0.832600 -0.957300 1.700000 1.700000 3009 LEU O O2 -0.819900 -0.819900 0.012700 1.500000 1.500000 3010 LEU OXT O2 -0.819900 -0.819900 0.012700 1.500000 1.500000 total system charges (+/-) for PB 3.0000 385.9296 -382.9296 cavity_surften = 0.0378 cavity_offset = -0.5692 SAS Surface: surface dots generated: 366 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NB-update: atom-based nb list 314091 ======== Setting up Grid Parameters ======== Using bounding box for grid setup Bounding Box at level: 2 Bounding Box Center: 70.500 14.000 84.500 Xmin, Xmax, Xmax-Xmin: 44.120 97.061 52.942 Ymin, Ymax, Ymax-Ymin: -11.710 39.287 50.997 Zmin, Zmax, Zmax-Zmin: 59.598 109.476 49.878 beginning box center at level 2 70.500 14.000 84.500 Grid dimension at level 2 121 117 115 Grid origin corrected at level 2 40.000 -15.500 55.500 multiblock range: 35.500 107.500 -20.500 51.500 49.500 121.500 Grid dimension at level/block 2 1 177 177 177 Grid orig at level/block 2 1 27.000 -29.000 41.000 Block inner limits 36.000 107.500 Block inner limits -20.000 51.500 Block inner limits 50.000 121.500 Bounding Box at level: 1 Bounding Box Center: 70.500 14.000 84.500 Xmin, Xmax, Xmax-Xmin: 44.120 97.061 52.942 Ymin, Ymax, Ymax-Ymin: -11.710 39.287 50.997 Zmin, Zmax, Zmax-Zmin: 59.598 109.476 49.878 beginning box center at level 1 70.500 14.000 84.500 Grid dimension at level 1 55 53 51 Grid origin corrected at level 1 14.500 -40.000 32.500 ======== Setting up Solvent Accessibility Data ======== Setting up working radii Number of SA srf points exposed 38510 Atomic solvent accessible surface area: 1 0.0000000000000 2 8.0095162210866 3 27.2824146280763 4 3.7544607286344 5 0.0000000000000 6 16.0190324421733 7 0.6599061289836 8 24.0285486632599 9 9.7615978944493 10 23.3888997983815 11 10.9677634673522 12 0.0000000000000 13 4.0425258910783 14 0.0000000000000 15 2.7532712009985 16 0.0000000000000 17 0.0000000000000 18 0.0000000000000 19 16.5196272059912 20 0.0000000000000 21 0.0000000000000 22 7.7592188391777 23 6.7580293115418 24 0.0000000000000 25 6.7580293115418 26 5.5065424019971 27 0.0000000000000 28 1.6497653224589 29 20.5013813047541 30 0.2987946455504 31 0.0000000000000 32 0.0000000000000 33 0.7508921457269 34 0.0000000000000 35 0.0000000000000 36 1.0011895276358 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2.3096714514425 3001 22.2764669898972 3002 23.7782512813509 3003 22.0261696079882 3004 2.6396245159342 3005 6.2574345477239 3006 19.0226010250808 3007 21.5255748441703 3008 1.3198122579671 3009 32.9177108273517 3010 29.1639367856361 thread: 1is for 1fine blocks. NB-update: atom-based nb list 314091 Number of SA arcs generated 94575 Number of SA arc points exposed 26305 Number of trimer arc points exposed 2806 with resolution (A) = .250000E+00 ======== FDPB Summary ======== Do FDPB every 1 steps Nonbonded Update residue cutoff is set to 99.0000000000000 fdpb cutoff is set to 5.0000000000000 sas cutoff is set to 9.0000000000000 nonbonded cutoff is set to 9.0000000000000 Grid Constants Grid dimension 55 53 51 Grid spacing set to 2.000 Grid boundary 14.500 126.500 -40.000 68.000 32.500 136.500 Dielectric Map Use cavity radii in the prmtop file Use probe-based SES definition Compute SAS/SAR every 1 steps Solvent probe radius 1.40000000000000 Surface dots per atom 366 Buried atom radii increment 0.80000000000000 Threshhold for exposed atom 0.20000000000000 Current SAS 0.00000000000000 Boundary conditions sum of grid charges as independent DH spheres Physical constants Solute dielectric constant : 1.00000000000000 Solvent dielectric constant : 80.0000000000000 Temperature (K) : 300.000000000000 Ionic strength (mM) : 0.00000000000000 Debye-Huckel parameter (1/A): 0.00000000000000 FD Solver Option Use Modified ICCG solver Iteration data Maximum iterations : 100 Convergence criteria: 1.000000000000000E-03 Iterations required : 26 Norm of the constant vector: 76257.2633520299 Norm of the residual vector: 58.7275765531324 Convergence achieved : 7.7012436549192228E-04 ======== FDPB Summary ======== Do FDPB every 1 steps Nonbonded Update residue cutoff is set to 99.0000000000000 fdpb cutoff is set to 5.0000000000000 sas cutoff is set to 9.0000000000000 nonbonded cutoff is set to 9.0000000000000 Grid Constants Grid dimension 177 177 177 Grid spacing set to 0.500 Grid boundary 27.000 116.000 -29.000 60.000 41.000 130.000 Dielectric Map Use cavity radii in the prmtop file Use probe-based SES definition Compute SAS/SAR every 1 steps Solvent probe radius 1.40000000000000 Surface dots per atom 366 Buried atom radii increment 0.80000000000000 Threshhold for exposed atom 0.20000000000000 Current SAS 0.00000000000000 Boundary conditions sum of grid charges as independent DH spheres Physical constants Solute dielectric constant : 1.00000000000000 Solvent dielectric constant : 80.0000000000000 Temperature (K) : 300.000000000000 Ionic strength (mM) : 0.00000000000000 Debye-Huckel parameter (1/A): 0.00000000000000 FD Solver Option Use Modified ICCG solver Iteration data Maximum iterations : 100 Convergence criteria: 1.000000000000000E-03 Iterations required : 45 Norm of the constant vector: 3005292.3418797995 Norm of the residual vector: 3001.5098036912223 Convergence achieved : 9.9874137429631512E-04 NSTEP = 1 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -15830.2605 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -1534.2541 EELEC = -14296.0064 EPB = 0.0000 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ Maximum number of minimization cycles reached. FINAL RESULTS NSTEP = 1 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS = 0.0 Etot = -15830.2605 EKtot = 0.0000 EPtot = 0.0000 BOND = 0.0000 ANGLE = 0.0000 DIHED = 0.0000 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS = -1534.2541 EELEC = -14296.0064 EPB = 0.0000 RESTRAINT = 0.0000 ECAVITY= 0.0000 EDISPER = 0.0000 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | Total time 23.12 | Read prm/crd time 0.07 | Force time 23.04 | Nonbond force 23.04 | PB Nonbond 23.04 | PB NB list 0.22 | PB FD grid 0.02 | PB Sasa 0.12 | PB FD force 22.68 | PB Set linear sys 1.78 | PB Solver 18.46 | PB SA srf 0.11 | PB SA arc 2.08 | PB SA arc setup 0.01 | PB circle 1.72 | PB exclude 0.35 | PB exmol 1.73 | PB exmol setup 0.40 | PB exmol part a 0.05 | PB exmol part b 0.34 | PB exmol part c 0.09 | PB exmol part d 0.04 | PB exmol part e 0.17 | PB exmol part f 0.36 | PB epsbnd 0.05 | PB epsmap 0.23 | Job began at 20:16:02.689 on 02/12/2014 | Setup done at 20:16:02.764 on 02/12/2014 | Run done at 20:16:25.808 on 02/12/2014 | wallclock() was called 88 times