------------------------------------------------------- Amber 9 PBSA Scripps/UCSF 2006 ------------------------------------------------------- | Run on 01/03/2009 at 12:00:11 [-O]verwriting output File Assignments: | MDIN: pbsa.in | MDOUT: pbsa_com.2.out |INPCRD: ./snapshot_com.crd.2 | PARM: ../../pdz1/complex/DALL/complex_dall_nowat.prmtop |RESTRT: restrt | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: mdcrd |MDINFO: mdinfo |INPDIP: inpdip |RSTDIP: rstdip Here is the input file: File generated by mm_pbsa.pl. Using PB &cntrl ntf = 1, ntb = 0, igb = 10, dielc = 4.0, cut = 999.0, nsnb = 99999, scnb = 2.0, scee = 1.2, imin = 1, maxcyc = 0, ntmin = 2, &end &pb epsin = 4.0, epsout = 80.0, istrng = 0, radiopt = 0, sprob = 1.4, space = 0.5, fillratio=3 maxitn = 1000, npopt = 1, cavity_surften = 0.0054, cavity_offset = 0.92, npbverb= 1 &end -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 06/26/03 Time = 02:39:55 NATOM = 1384 NTYPES = 14 NBONH = 702 MBONA = 691 NTHETH = 1605 MTHETA = 932 NPHIH = 2845 MPHIA = 1618 NHPARM = 0 NPARM = 0 NNB = 7711 NRES = 89 NBONA = 691 NTHETA = 932 NPHIA = 1618 NUMBND = 32 NUMANG = 37 NPTRA = 31 NATYP = 14 NPHB = 0 IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated | Real 51276 | Hollerith 8395 | Integer 86291 | Max Pairs 1 | Max Rstack 1 | Max Istack 1 | Total 770 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- Amber topology and parameter file for the molecule set complex_dall 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 = 0, igb = 10, nsnb = 99999 ipol = 0, gbsa = 0, iesp = 0 dielc = 4.00000, cut = 999.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Energy minimization: maxcyc = 0, ncyc = 10, ntmin = 2 dx0 = 0.01000, drms = 0.00010 ======== Implicit Solvent Initialization ======== Max Nonbonded Pairs: 957729 336312 957729 no. of atoms processed in PB initialization: 1384 NUM RESI NAME TYPE CHARGE ATM CRG/H GRP CRG PB RADI NP RADI 1 ASP N N3 0.039100 0.369100 0.440750 1.400000 1.400000 2 ASP CA CT 0.014600 0.071650 0.693150 1.548000 1.548000 3 ASP C C 0.281050 0.281050 -0.013650 1.548000 1.548000 4 ASP O O -0.294450 -0.294450 -0.013400 1.348000 1.348000 5 ASP CB CT -0.011750 -0.028650 0.452700 1.548000 1.548000 6 ASP CG C 0.409700 0.409700 -0.427350 1.548000 1.548000 7 ASP OD1 O2 -0.404200 -0.404200 0.005500 1.348000 1.348000 8 ASP OD2 O2 -0.404200 -0.404200 0.005500 1.348000 1.348000 9 ASP H1 H 0.110000 0.000000 0.000000 1.100000 1.100000 10 ASP H2 H 0.110000 0.000000 0.000000 1.100000 1.100000 11 ASP H3 H 0.110000 0.000000 0.000000 1.100000 1.100000 12 ASP HA HP 0.057050 0.000000 0.000000 1.100000 1.100000 13 ASP HB2 HC -0.008450 0.000000 0.000000 1.100000 1.100000 14 ASP HB3 HC -0.008450 0.000000 0.000000 1.100000 1.100000 15 ALA N N -0.207850 -0.071900 0.267150 1.400000 1.400000 16 ALA CA CT 0.016850 0.058000 0.283950 1.548000 1.548000 17 ALA C C 0.298650 0.298650 0.000800 1.548000 1.548000 18 ALA O O -0.283950 -0.283950 0.014700 1.348000 1.348000 19 ALA CB CT -0.091250 -0.000800 0.057200 1.548000 1.548000 20 ALA H H 0.135950 0.000000 0.000000 1.100000 1.100000 21 ALA HA H1 0.041150 0.000000 0.000000 1.100000 1.100000 22 ALA HB2 HC 0.030150 0.000000 0.000000 1.100000 1.100000 23 ALA HB3 HC 0.030150 0.000000 0.000000 1.100000 1.100000 24 ALA HB1 HC 0.030150 0.000000 0.000000 1.100000 1.100000 25 LEU N N -0.207850 -0.071900 0.246950 1.400000 1.400000 26 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 27 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 28 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 29 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 30 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 31 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 32 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 33 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 34 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 35 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 36 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 37 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 38 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 39 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 40 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 41 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 42 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 43 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 44 LEU N N -0.207850 -0.071900 0.246950 1.400000 1.400000 45 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 46 LEU C C 0.298650 0.298650 0.034900 1.548000 1.548000 47 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 48 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 49 LEU OXT 0.000000 0.000000 0.298650 1.348000 1.348000 50 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 51 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 52 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 53 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 54 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 55 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 56 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 57 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 58 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 59 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 60 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 61 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 62 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 63 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 64 MET N N -0.207850 -0.207850 -0.175700 1.400000 1.400000 65 MET CA CT -0.011850 0.032150 0.164150 1.548000 1.548000 66 MET C C 0.298650 0.298650 -0.025050 1.548000 1.548000 67 MET O O -0.283950 -0.283950 0.014700 1.348000 1.348000 68 MET CB CT 0.017100 0.041200 0.118250 1.548000 1.548000 69 MET CG CT 0.000900 0.044900 -0.050750 1.548000 1.548000 70 MET SD S -0.136850 -0.136850 -0.016150 1.808000 1.808000 71 MET CE CT -0.026800 0.075800 -0.061050 1.548000 1.548000 72 MET H1 0.000000 -0.207850 -0.207850 1.100000 1.100000 73 MET H2 0.000000 -0.207850 -0.207850 1.100000 1.100000 74 MET H3 0.000000 -0.207850 -0.207850 1.100000 1.100000 75 MET HA H1 0.044000 0.000000 0.000000 1.100000 1.100000 76 MET HB2 HC 0.012050 0.000000 0.000000 1.100000 1.100000 77 MET HB3 HC 0.012050 0.000000 0.000000 1.100000 1.100000 78 MET HG2 H1 0.022000 0.000000 0.000000 1.100000 1.100000 79 MET HG3 H1 0.022000 0.000000 0.000000 1.100000 1.100000 80 MET HE1 H1 0.034200 0.000000 0.000000 1.100000 1.100000 81 MET HE2 H1 0.034200 0.000000 0.000000 1.100000 1.100000 82 MET HE3 H1 0.034200 0.000000 0.000000 1.100000 1.100000 83 LEU N N -0.207850 -0.071900 0.246950 1.400000 1.400000 84 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 85 LEU C C 0.298650 0.298650 -0.092500 1.548000 1.548000 86 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 87 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 88 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 89 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 90 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 91 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 92 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 93 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 94 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 95 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 96 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 97 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 98 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 99 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 100 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 101 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 102 PRO N N -0.127400 -0.127400 0.238700 1.400000 1.400000 103 PRO CA CT -0.013300 0.018750 0.207950 1.548000 1.548000 104 PRO C C 0.294800 0.294800 -0.010450 1.548000 1.548000 105 PRO O O -0.287400 -0.287400 0.007400 1.348000 1.348000 106 PRO CB CT -0.003500 0.021800 0.071300 1.548000 1.548000 107 PRO CG CT 0.009450 0.030750 0.101250 1.548000 1.548000 108 PRO CD CT 0.009600 0.048700 -0.047950 1.548000 1.548000 109 PRO HA H1 0.032050 0.000000 0.000000 1.100000 1.100000 110 PRO HB2 HC 0.012650 0.000000 0.000000 1.100000 1.100000 111 PRO HB3 HC 0.012650 0.000000 0.000000 1.100000 1.100000 112 PRO HG2 HC 0.010650 0.000000 0.000000 1.100000 1.100000 113 PRO HG3 HC 0.010650 0.000000 0.000000 1.100000 1.100000 114 PRO HD2 H1 0.019550 0.000000 0.000000 1.100000 1.100000 115 PRO HD3 H1 0.019550 0.000000 0.000000 1.100000 1.100000 116 ARG N N -0.173950 -0.036600 0.204350 1.400000 1.400000 117 ARG CA CT -0.131850 -0.053850 0.308950 1.548000 1.548000 118 ARG C C 0.367050 0.367050 -0.053400 1.548000 1.548000 119 ARG O O -0.294700 -0.294700 0.072350 1.348000 1.348000 120 ARG CB CT -0.000350 0.032350 0.026500 1.548000 1.548000 121 ARG CG CT 0.019500 0.048000 0.173350 1.548000 1.548000 122 ARG CD CT 0.024300 0.093000 0.049050 1.548000 1.548000 123 ARG NE N2 -0.264750 -0.091950 0.404850 1.400000 1.400000 124 ARG CZ CA 0.403800 0.403800 0.344750 1.548000 1.548000 125 ARG NH1 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 126 ARG NH2 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 127 ARG H H 0.137350 0.000000 0.000000 1.100000 1.100000 128 ARG HE H 0.172800 0.000000 0.000000 1.100000 1.100000 129 ARG HH11 H 0.223900 0.000000 0.000000 1.100000 1.100000 130 ARG HH12 H 0.223900 0.000000 0.000000 1.100000 1.100000 131 ARG HH21 H 0.223900 0.000000 0.000000 1.100000 1.100000 132 ARG HH22 H 0.223900 0.000000 0.000000 1.100000 1.100000 133 ARG HA H1 0.078000 0.000000 0.000000 1.100000 1.100000 134 ARG HB2 HC 0.016350 0.000000 0.000000 1.100000 1.100000 135 ARG HB3 HC 0.016350 0.000000 0.000000 1.100000 1.100000 136 ARG HG2 HC 0.014250 0.000000 0.000000 1.100000 1.100000 137 ARG HG3 HC 0.014250 0.000000 0.000000 1.100000 1.100000 138 ARG HD2 H1 0.034350 0.000000 0.000000 1.100000 1.100000 139 ARG HD3 H1 0.034350 0.000000 0.000000 1.100000 1.100000 140 LEU N N -0.207850 -0.071900 0.315350 1.400000 1.400000 141 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 142 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 143 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 144 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 145 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 146 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 147 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 148 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 149 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 150 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 151 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 152 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 153 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 154 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 155 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 156 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 157 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 158 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 159 CYS N N -0.207850 -0.071900 0.293600 1.400000 1.400000 160 CYS CA CT 0.010650 0.066850 0.343250 1.548000 1.548000 161 CYS C C 0.298650 0.298650 0.009650 1.548000 1.548000 162 CYS O O -0.283950 -0.283950 0.014700 1.348000 1.348000 163 CYS CB CT -0.061550 0.049650 0.057200 1.548000 1.548000 164 CYS SG SH -0.155950 -0.059300 -0.009650 1.808000 1.808000 165 CYS H H 0.135950 0.000000 0.000000 1.100000 1.100000 166 CYS HG HS 0.096650 0.000000 0.000000 1.100000 1.100000 167 CYS HA H1 0.056200 0.000000 0.000000 1.100000 1.100000 168 CYS HB2 H1 0.055600 0.000000 0.000000 1.100000 1.100000 169 CYS HB3 H1 0.055600 0.000000 0.000000 1.100000 1.100000 170 CYS N N -0.207850 -0.071900 0.293600 1.400000 1.400000 171 CYS CA CT 0.010650 0.066850 0.343250 1.548000 1.548000 172 CYS C C 0.298650 0.298650 0.009650 1.548000 1.548000 173 CYS O O -0.283950 -0.283950 0.014700 1.348000 1.348000 174 CYS CB CT -0.061550 0.049650 0.057200 1.548000 1.548000 175 CYS SG SH -0.155950 -0.059300 -0.009650 1.808000 1.808000 176 CYS H H 0.135950 0.000000 0.000000 1.100000 1.100000 177 CYS HG HS 0.096650 0.000000 0.000000 1.100000 1.100000 178 CYS HA H1 0.056200 0.000000 0.000000 1.100000 1.100000 179 CYS HB2 H1 0.055600 0.000000 0.000000 1.100000 1.100000 180 CYS HB3 H1 0.055600 0.000000 0.000000 1.100000 1.100000 181 LEU N N -0.207850 -0.071900 0.246950 1.400000 1.400000 182 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 183 LEU C C 0.298650 0.298650 -0.076450 1.548000 1.548000 184 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 185 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 186 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 187 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 188 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 189 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 190 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 191 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 192 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 193 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 194 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 195 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 196 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 197 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 198 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 199 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 200 GLU N N -0.258150 -0.111350 0.262400 1.400000 1.400000 201 GLU CA CT 0.019850 0.075100 0.242750 1.548000 1.548000 202 GLU C C 0.268300 0.268300 0.015850 1.548000 1.548000 203 GLU O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 204 GLU CB CT 0.028000 0.010700 0.050100 1.548000 1.548000 205 GLU CG CT 0.006800 -0.035700 0.377700 1.548000 1.548000 206 GLU CD C 0.402700 0.402700 -0.451800 1.548000 1.548000 207 GLU OE1 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 208 GLU OE2 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 209 GLU H H 0.146800 0.000000 0.000000 1.100000 1.100000 210 GLU HA H1 0.055250 0.000000 0.000000 1.100000 1.100000 211 GLU HB2 HC -0.008650 0.000000 0.000000 1.100000 1.100000 212 GLU HB3 HC -0.008650 0.000000 0.000000 1.100000 1.100000 213 GLU HG2 HC -0.021250 0.000000 0.000000 1.100000 1.100000 214 GLU HG3 HC -0.021250 0.000000 0.000000 1.100000 1.100000 215 LYS N N -0.173950 -0.036600 0.183000 1.400000 1.400000 216 LYS CA CT -0.120000 -0.048700 0.313250 1.548000 1.548000 217 LYS C C 0.367050 0.367050 -0.048250 1.548000 1.548000 218 LYS O O -0.294700 -0.294700 0.072350 1.348000 1.348000 219 LYS CB CT -0.004700 0.031500 0.002450 1.548000 1.548000 220 LYS CG CT 0.009350 0.019650 0.089300 1.548000 1.548000 221 LYS CD CT -0.023950 0.038150 0.164150 1.548000 1.548000 222 LYS CE CT -0.007150 0.106350 0.461800 1.548000 1.548000 223 LYS NZ N3 -0.192700 0.317300 0.423650 1.400000 1.400000 224 LYS H H 0.137350 0.000000 0.000000 1.100000 1.100000 225 LYS HZ1 H 0.170000 0.000000 0.000000 1.100000 1.100000 226 LYS HZ2 H 0.170000 0.000000 0.000000 1.100000 1.100000 227 LYS HZ3 H 0.170000 0.000000 0.000000 1.100000 1.100000 228 LYS HA H1 0.071300 0.000000 0.000000 1.100000 1.100000 229 LYS HB2 HC 0.018100 0.000000 0.000000 1.100000 1.100000 230 LYS HB3 HC 0.018100 0.000000 0.000000 1.100000 1.100000 231 LYS HG2 HC 0.005150 0.000000 0.000000 1.100000 1.100000 232 LYS HG3 HC 0.005150 0.000000 0.000000 1.100000 1.100000 233 LYS HD2 HC 0.031050 0.000000 0.000000 1.100000 1.100000 234 LYS HD3 HC 0.031050 0.000000 0.000000 1.100000 1.100000 235 LYS HE2 HP 0.056750 0.000000 0.000000 1.100000 1.100000 236 LYS HE3 HP 0.056750 0.000000 0.000000 1.100000 1.100000 237 GLY N N -0.207850 -0.071900 0.352350 1.400000 1.400000 238 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 239 GLY C C 0.298650 0.298650 -0.055500 1.548000 1.548000 240 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 241 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 242 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 243 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 244 PRO N N -0.127400 -0.127400 0.238700 1.400000 1.400000 245 PRO CA CT -0.013300 0.018750 0.207950 1.548000 1.548000 246 PRO C C 0.294800 0.294800 -0.045750 1.548000 1.548000 247 PRO O O -0.287400 -0.287400 0.007400 1.348000 1.348000 248 PRO CB CT -0.003500 0.021800 0.071300 1.548000 1.548000 249 PRO CG CT 0.009450 0.030750 0.101250 1.548000 1.548000 250 PRO CD CT 0.009600 0.048700 -0.047950 1.548000 1.548000 251 PRO HA H1 0.032050 0.000000 0.000000 1.100000 1.100000 252 PRO HB2 HC 0.012650 0.000000 0.000000 1.100000 1.100000 253 PRO HB3 HC 0.012650 0.000000 0.000000 1.100000 1.100000 254 PRO HG2 HC 0.010650 0.000000 0.000000 1.100000 1.100000 255 PRO HG3 HC 0.010650 0.000000 0.000000 1.100000 1.100000 256 PRO HD2 H1 0.019550 0.000000 0.000000 1.100000 1.100000 257 PRO HD3 H1 0.019550 0.000000 0.000000 1.100000 1.100000 258 ASN N N -0.207850 -0.071900 0.282450 1.400000 1.400000 259 ASN CA CT 0.007150 0.059550 0.263950 1.548000 1.548000 260 ASN C C 0.298650 0.298650 0.002350 1.548000 1.548000 261 ASN O O -0.283950 -0.283950 0.014700 1.348000 1.348000 262 ASN CB CT -0.102050 -0.022350 0.393700 1.548000 1.548000 263 ASN CG C 0.356500 0.356500 -0.002350 1.548000 1.548000 264 ASN OD1 O -0.296550 -0.296550 0.059950 1.348000 1.348000 265 ASN ND2 N -0.459550 -0.039950 0.316550 1.400000 1.400000 266 ASN H H 0.135950 0.000000 0.000000 1.100000 1.100000 267 ASN HD21 H 0.209800 0.000000 0.000000 1.100000 1.100000 268 ASN HD22 H 0.209800 0.000000 0.000000 1.100000 1.100000 269 ASN HA H1 0.052400 0.000000 0.000000 1.100000 1.100000 270 ASN HB2 HC 0.039850 0.000000 0.000000 1.100000 1.100000 271 ASN HB3 HC 0.039850 0.000000 0.000000 1.100000 1.100000 272 GLY N N -0.207850 -0.071900 0.283950 1.400000 1.400000 273 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 274 GLY C C 0.298650 0.298650 0.000000 1.548000 1.548000 275 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 276 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 277 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 278 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 279 TYR N N -0.207850 -0.071900 0.269850 1.400000 1.400000 280 TYR CA CT -0.000700 0.043100 0.291750 1.548000 1.548000 281 TYR C C 0.298650 0.298650 -0.014100 1.548000 1.548000 282 TYR O O -0.283950 -0.283950 0.014700 1.348000 1.348000 283 TYR CB CT -0.007600 0.021900 0.064450 1.548000 1.548000 284 TYR CG CA -0.000550 -0.000550 0.000650 1.548000 1.548000 285 TYR CD1 CA -0.095300 -0.010350 -0.045150 1.548000 1.548000 286 TYR CD2 CA -0.095300 -0.010350 -0.045150 1.548000 1.548000 287 TYR CE1 CA -0.117050 -0.034250 0.116700 1.548000 1.548000 288 TYR CE2 CA -0.117050 -0.034250 0.116700 1.548000 1.548000 289 TYR CZ C 0.161300 0.161300 0.013450 1.548000 1.548000 290 TYR OH OH -0.278950 -0.079350 0.081950 1.348000 1.348000 291 TYR H H 0.135950 0.000000 0.000000 1.100000 1.100000 292 TYR HH HO 0.199600 0.000000 0.000000 1.100000 1.100000 293 TYR HA H1 0.043800 0.000000 0.000000 1.100000 1.100000 294 TYR HB2 HC 0.014750 0.000000 0.000000 1.100000 1.100000 295 TYR HB3 HC 0.014750 0.000000 0.000000 1.100000 1.100000 296 TYR HD1 HA 0.084950 0.000000 0.000000 1.100000 1.100000 297 TYR HD2 HA 0.084950 0.000000 0.000000 1.100000 1.100000 298 TYR HE1 HA 0.082800 0.000000 0.000000 1.100000 1.100000 299 TYR HE2 HA 0.082800 0.000000 0.000000 1.100000 1.100000 300 GLY N N -0.207850 -0.071900 0.283950 1.400000 1.400000 301 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 302 GLY C C 0.298650 0.298650 0.000000 1.548000 1.548000 303 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 304 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 305 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 306 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 307 PHE N N -0.207850 -0.071900 0.274450 1.400000 1.400000 308 PHE CA CT -0.001200 0.047700 0.286800 1.548000 1.548000 309 PHE C C 0.298650 0.298650 -0.009500 1.548000 1.548000 310 PHE O O -0.283950 -0.283950 0.014700 1.348000 1.348000 311 PHE CB CT -0.017150 0.012350 0.065950 1.548000 1.548000 312 PHE CG CA 0.005900 0.005900 0.025650 1.548000 1.548000 313 PHE CD1 CA -0.062800 0.003700 -0.004100 1.548000 1.548000 314 PHE CD2 CA -0.062800 0.003700 -0.004100 1.548000 1.548000 315 PHE CE1 CA -0.085200 -0.013700 0.001250 1.548000 1.548000 316 PHE CE2 CA -0.085200 -0.013700 0.001250 1.548000 1.548000 317 PHE CZ CA -0.053600 0.011250 -0.016150 1.548000 1.548000 318 PHE H H 0.135950 0.000000 0.000000 1.100000 1.100000 319 PHE HA H1 0.048900 0.000000 0.000000 1.100000 1.100000 320 PHE HB2 HC 0.014750 0.000000 0.000000 1.100000 1.100000 321 PHE HB3 HC 0.014750 0.000000 0.000000 1.100000 1.100000 322 PHE HD1 HA 0.066500 0.000000 0.000000 1.100000 1.100000 323 PHE HD2 HA 0.066500 0.000000 0.000000 1.100000 1.100000 324 PHE HE1 HA 0.071500 0.000000 0.000000 1.100000 1.100000 325 PHE HE2 HA 0.071500 0.000000 0.000000 1.100000 1.100000 326 PHE HZ HA 0.064850 0.000000 0.000000 1.100000 1.100000 327 HIS N N -0.207850 -0.071900 0.280200 1.400000 1.400000 328 HIS CA CT 0.009400 0.053450 0.297300 1.548000 1.548000 329 HIS C C 0.298650 0.298650 -0.003750 1.548000 1.548000 330 HIS O O -0.283950 -0.283950 0.014700 1.348000 1.348000 331 HIS CB CT -0.023100 0.017100 0.057250 1.548000 1.548000 332 HIS CG CC -0.013300 -0.013300 0.117650 1.548000 1.548000 333 HIS ND1 NA -0.190550 -0.008100 0.151050 1.400000 1.400000 334 HIS CD2 CV 0.064600 0.121950 -0.177700 1.548000 1.548000 335 HIS CE1 CR 0.102850 0.172450 -0.122000 1.548000 1.548000 336 HIS NE2 NB -0.286350 -0.286350 0.008050 1.400000 1.400000 337 HIS H H 0.135950 0.000000 0.000000 1.100000 1.100000 338 HIS HD1 H 0.182450 0.000000 0.000000 1.100000 1.100000 339 HIS HA H1 0.044050 0.000000 0.000000 1.100000 1.100000 340 HIS HB2 HC 0.020100 0.000000 0.000000 1.100000 1.100000 341 HIS HB3 HC 0.020100 0.000000 0.000000 1.100000 1.100000 342 HIS HD2 H4 0.057350 0.000000 0.000000 1.100000 1.100000 343 HIS HE1 H5 0.069600 0.000000 0.000000 1.100000 1.100000 344 LEU N N -0.207850 -0.071900 0.246950 1.400000 1.400000 345 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 346 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 347 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 348 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 349 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 350 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 351 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 352 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 353 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 354 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 355 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 356 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 357 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 358 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 359 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 360 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 361 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 362 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 363 HIS N N -0.207850 -0.071900 0.280200 1.400000 1.400000 364 HIS CA CT 0.009400 0.053450 0.297300 1.548000 1.548000 365 HIS C C 0.298650 0.298650 -0.003750 1.548000 1.548000 366 HIS O O -0.283950 -0.283950 0.014700 1.348000 1.348000 367 HIS CB CT -0.023100 0.017100 0.057250 1.548000 1.548000 368 HIS CG CC -0.013300 -0.013300 0.117650 1.548000 1.548000 369 HIS ND1 NA -0.190550 -0.008100 0.151050 1.400000 1.400000 370 HIS CD2 CV 0.064600 0.121950 -0.177700 1.548000 1.548000 371 HIS CE1 CR 0.102850 0.172450 -0.122000 1.548000 1.548000 372 HIS NE2 NB -0.286350 -0.286350 0.008050 1.400000 1.400000 373 HIS H H 0.135950 0.000000 0.000000 1.100000 1.100000 374 HIS HD1 H 0.182450 0.000000 0.000000 1.100000 1.100000 375 HIS HA H1 0.044050 0.000000 0.000000 1.100000 1.100000 376 HIS HB2 HC 0.020100 0.000000 0.000000 1.100000 1.100000 377 HIS HB3 HC 0.020100 0.000000 0.000000 1.100000 1.100000 378 HIS HD2 H4 0.057350 0.000000 0.000000 1.100000 1.100000 379 HIS HE1 H5 0.069600 0.000000 0.000000 1.100000 1.100000 380 GLY N N -0.207850 -0.071900 0.283950 1.400000 1.400000 381 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 382 GLY C C 0.298650 0.298650 -0.039450 1.548000 1.548000 383 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 384 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 385 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 386 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 387 GLU N N -0.258150 -0.111350 0.262400 1.400000 1.400000 388 GLU CA CT 0.019850 0.075100 0.242750 1.548000 1.548000 389 GLU C C 0.268300 0.268300 0.015850 1.548000 1.548000 390 GLU O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 391 GLU CB CT 0.028000 0.010700 0.050100 1.548000 1.548000 392 GLU CG CT 0.006800 -0.035700 0.377700 1.548000 1.548000 393 GLU CD C 0.402700 0.402700 -0.451800 1.548000 1.548000 394 GLU OE1 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 395 GLU OE2 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 396 GLU H H 0.146800 0.000000 0.000000 1.100000 1.100000 397 GLU HA H1 0.055250 0.000000 0.000000 1.100000 1.100000 398 GLU HB2 HC -0.008650 0.000000 0.000000 1.100000 1.100000 399 GLU HB3 HC -0.008650 0.000000 0.000000 1.100000 1.100000 400 GLU HG2 HC -0.021250 0.000000 0.000000 1.100000 1.100000 401 GLU HG3 HC -0.021250 0.000000 0.000000 1.100000 1.100000 402 LYS N N -0.173950 -0.036600 0.183000 1.400000 1.400000 403 LYS CA CT -0.120000 -0.048700 0.313250 1.548000 1.548000 404 LYS C C 0.367050 0.367050 -0.048250 1.548000 1.548000 405 LYS O O -0.294700 -0.294700 0.072350 1.348000 1.348000 406 LYS H H 0.137350 0.000000 0.000000 1.100000 1.100000 407 LYS HA H1 0.071300 0.000000 0.000000 1.100000 1.100000 408 LYS CB CT -0.004700 0.031500 0.002450 1.548000 1.548000 409 LYS HB2 HC 0.018100 0.000000 0.000000 1.100000 1.100000 410 LYS HB3 HC 0.018100 0.000000 0.000000 1.100000 1.100000 411 LYS CG CT 0.009350 0.019650 0.089300 1.548000 1.548000 412 LYS HG2 HC 0.005150 0.000000 0.000000 1.100000 1.100000 413 LYS HG3 HC 0.005150 0.000000 0.000000 1.100000 1.100000 414 LYS CD CT -0.023950 0.038150 0.164150 1.548000 1.548000 415 LYS HD2 HC 0.031050 0.000000 0.000000 1.100000 1.100000 416 LYS HD3 HC 0.031050 0.000000 0.000000 1.100000 1.100000 417 LYS CE CT -0.007150 0.106350 0.461800 1.548000 1.548000 418 LYS HE2 HP 0.056750 0.000000 0.000000 1.100000 1.100000 419 LYS HE3 HP 0.056750 0.000000 0.000000 1.100000 1.100000 420 LYS NZ N3 -0.192700 0.317300 0.423650 1.400000 1.400000 421 LYS HZ1 H 0.170000 0.000000 0.000000 1.100000 1.100000 422 LYS HZ2 H 0.170000 0.000000 0.000000 1.100000 1.100000 423 LYS HZ3 H 0.170000 0.000000 0.000000 1.100000 1.100000 424 GLY N N -0.207850 -0.071900 0.352350 1.400000 1.400000 425 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 426 GLY C C 0.298650 0.298650 0.035300 1.548000 1.548000 427 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 428 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 429 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 430 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 431 LYS N N -0.173950 -0.036600 0.213350 1.400000 1.400000 432 LYS CA CT -0.120000 -0.048700 0.313250 1.548000 1.548000 433 LYS C C 0.367050 0.367050 -0.048250 1.548000 1.548000 434 LYS O O -0.294700 -0.294700 0.072350 1.348000 1.348000 435 LYS CB CT -0.004700 0.031500 0.002450 1.548000 1.548000 436 LYS CG CT 0.009350 0.019650 0.089300 1.548000 1.548000 437 LYS H H 0.137350 0.000000 0.000000 1.100000 1.100000 438 LYS HA H1 0.071300 0.000000 0.000000 1.100000 1.100000 439 LYS HB2 HC 0.018100 0.000000 0.000000 1.100000 1.100000 440 LYS HB3 HC 0.018100 0.000000 0.000000 1.100000 1.100000 441 LYS HG2 HC 0.005150 0.000000 0.000000 1.100000 1.100000 442 LYS HG3 HC 0.005150 0.000000 0.000000 1.100000 1.100000 443 LYS CD CT -0.023950 0.038150 0.164150 1.548000 1.548000 444 LYS HD2 HC 0.031050 0.000000 0.000000 1.100000 1.100000 445 LYS HD3 HC 0.031050 0.000000 0.000000 1.100000 1.100000 446 LYS CE CT -0.007150 0.106350 0.461800 1.548000 1.548000 447 LYS HE2 HP 0.056750 0.000000 0.000000 1.100000 1.100000 448 LYS HE3 HP 0.056750 0.000000 0.000000 1.100000 1.100000 449 LYS NZ N3 -0.192700 0.317300 0.423650 1.400000 1.400000 450 LYS HZ1 H 0.170000 0.000000 0.000000 1.100000 1.100000 451 LYS HZ2 H 0.170000 0.000000 0.000000 1.100000 1.100000 452 LYS HZ3 H 0.170000 0.000000 0.000000 1.100000 1.100000 453 LEU N N -0.207850 -0.071900 0.315350 1.400000 1.400000 454 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 455 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 456 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 457 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 458 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 459 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 460 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 461 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 462 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 463 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 464 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 465 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 466 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 467 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 468 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 469 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 470 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 471 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 472 GLY N N -0.207850 -0.071900 0.283950 1.400000 1.400000 473 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 474 GLY C C 0.298650 0.298650 0.000000 1.548000 1.548000 475 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 476 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 477 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 478 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 479 GLN N N -0.207850 -0.071900 0.267700 1.400000 1.400000 480 GLN CA CT -0.001550 0.040950 0.283000 1.548000 1.548000 481 GLN C C 0.298650 0.298650 -0.016250 1.548000 1.548000 482 GLN O O -0.283950 -0.283950 0.014700 1.348000 1.348000 483 GLN CB CT -0.001800 0.015300 0.059200 1.548000 1.548000 484 GLN CG CT -0.032250 0.002950 0.365800 1.548000 1.548000 485 GLN CD C 0.347550 0.347550 0.000950 1.548000 1.548000 486 GLN OE1 O -0.304300 -0.304300 0.043250 1.348000 1.348000 487 GLN NE2 N -0.470350 -0.045250 0.302300 1.400000 1.400000 488 GLN H H 0.135950 0.000000 0.000000 1.100000 1.100000 489 GLN HE21 H 0.212550 0.000000 0.000000 1.100000 1.100000 490 GLN HE22 H 0.212550 0.000000 0.000000 1.100000 1.100000 491 GLN HA H1 0.042500 0.000000 0.000000 1.100000 1.100000 492 GLN HB2 HC 0.008550 0.000000 0.000000 1.100000 1.100000 493 GLN HB3 HC 0.008550 0.000000 0.000000 1.100000 1.100000 494 GLN HG2 HC 0.017600 0.000000 0.000000 1.100000 1.100000 495 GLN HG3 HC 0.017600 0.000000 0.000000 1.100000 1.100000 496 TYR N N -0.207850 -0.071900 0.269850 1.400000 1.400000 497 TYR CA CT -0.000700 0.043100 0.291750 1.548000 1.548000 498 TYR C C 0.298650 0.298650 -0.014100 1.548000 1.548000 499 TYR O O -0.283950 -0.283950 0.014700 1.348000 1.348000 500 TYR CB CT -0.007600 0.021900 0.064450 1.548000 1.548000 501 TYR CG CA -0.000550 -0.000550 0.000650 1.548000 1.548000 502 TYR CD1 CA -0.095300 -0.010350 -0.045150 1.548000 1.548000 503 TYR CD2 CA -0.095300 -0.010350 -0.045150 1.548000 1.548000 504 TYR CE1 CA -0.117050 -0.034250 0.116700 1.548000 1.548000 505 TYR CE2 CA -0.117050 -0.034250 0.116700 1.548000 1.548000 506 TYR CZ C 0.161300 0.161300 0.013450 1.548000 1.548000 507 TYR OH OH -0.278950 -0.079350 0.081950 1.348000 1.348000 508 TYR H H 0.135950 0.000000 0.000000 1.100000 1.100000 509 TYR HH HO 0.199600 0.000000 0.000000 1.100000 1.100000 510 TYR HA H1 0.043800 0.000000 0.000000 1.100000 1.100000 511 TYR HB2 HC 0.014750 0.000000 0.000000 1.100000 1.100000 512 TYR HB3 HC 0.014750 0.000000 0.000000 1.100000 1.100000 513 TYR HD1 HA 0.084950 0.000000 0.000000 1.100000 1.100000 514 TYR HD2 HA 0.084950 0.000000 0.000000 1.100000 1.100000 515 TYR HE1 HA 0.082800 0.000000 0.000000 1.100000 1.100000 516 TYR HE2 HA 0.082800 0.000000 0.000000 1.100000 1.100000 517 ILE N N -0.207850 -0.071900 0.240350 1.400000 1.400000 518 ILE CA CT -0.029850 0.013600 0.314850 1.548000 1.548000 519 ILE C C 0.298650 0.298650 -0.008300 1.548000 1.548000 520 ILE O O -0.283950 -0.283950 0.014700 1.348000 1.348000 521 ILE CB CT 0.065150 0.074500 0.062300 1.548000 1.548000 522 ILE CG1 CT -0.021500 0.002100 0.071500 1.548000 1.548000 523 ILE CG2 CT -0.160200 -0.027900 0.046600 1.548000 1.548000 524 ILE CD1 CT -0.033000 -0.005100 -0.003000 1.548000 1.548000 525 ILE H H 0.135950 0.000000 0.000000 1.100000 1.100000 526 ILE HA H1 0.043450 0.000000 0.000000 1.100000 1.100000 527 ILE HB HC 0.009350 0.000000 0.000000 1.100000 1.100000 528 ILE HG12 HC 0.011800 0.000000 0.000000 1.100000 1.100000 529 ILE HG13 HC 0.011800 0.000000 0.000000 1.100000 1.100000 530 ILE HG21 HC 0.044100 0.000000 0.000000 1.100000 1.100000 531 ILE HG22 HC 0.044100 0.000000 0.000000 1.100000 1.100000 532 ILE HG23 HC 0.044100 0.000000 0.000000 1.100000 1.100000 533 ILE HD11 HC 0.009300 0.000000 0.000000 1.100000 1.100000 534 ILE HD12 HC 0.009300 0.000000 0.000000 1.100000 1.100000 535 ILE HD13 HC 0.009300 0.000000 0.000000 1.100000 1.100000 536 ARG N N -0.173950 -0.036600 0.208200 1.400000 1.400000 537 ARG CA CT -0.131850 -0.053850 0.308950 1.548000 1.548000 538 ARG C C 0.367050 0.367050 -0.053400 1.548000 1.548000 539 ARG O O -0.294700 -0.294700 0.072350 1.348000 1.348000 540 ARG CB CT -0.000350 0.032350 0.026500 1.548000 1.548000 541 ARG CG CT 0.019500 0.048000 0.173350 1.548000 1.548000 542 ARG CD CT 0.024300 0.093000 0.049050 1.548000 1.548000 543 ARG NE N2 -0.264750 -0.091950 0.404850 1.400000 1.400000 544 ARG CZ CA 0.403800 0.403800 0.344750 1.548000 1.548000 545 ARG NH1 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 546 ARG NH2 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 547 ARG H H 0.137350 0.000000 0.000000 1.100000 1.100000 548 ARG HE H 0.172800 0.000000 0.000000 1.100000 1.100000 549 ARG HH11 H 0.223900 0.000000 0.000000 1.100000 1.100000 550 ARG HH12 H 0.223900 0.000000 0.000000 1.100000 1.100000 551 ARG HH21 H 0.223900 0.000000 0.000000 1.100000 1.100000 552 ARG HH22 H 0.223900 0.000000 0.000000 1.100000 1.100000 553 ARG HA H1 0.078000 0.000000 0.000000 1.100000 1.100000 554 ARG HB2 HC 0.016350 0.000000 0.000000 1.100000 1.100000 555 ARG HB3 HC 0.016350 0.000000 0.000000 1.100000 1.100000 556 ARG HG2 HC 0.014250 0.000000 0.000000 1.100000 1.100000 557 ARG HG3 HC 0.014250 0.000000 0.000000 1.100000 1.100000 558 ARG HD2 H1 0.034350 0.000000 0.000000 1.100000 1.100000 559 ARG HD3 H1 0.034350 0.000000 0.000000 1.100000 1.100000 560 LEU N N -0.207850 -0.071900 0.315350 1.400000 1.400000 561 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 562 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 563 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 564 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 565 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 566 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 567 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 568 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 569 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 570 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 571 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 572 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 573 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 574 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 575 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 576 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 577 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 578 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 579 VAL N N -0.207850 -0.071900 0.231450 1.400000 1.400000 580 VAL CA CT -0.043750 0.004700 0.365850 1.548000 1.548000 581 VAL C C 0.298650 0.298650 -0.091950 1.548000 1.548000 582 VAL O O -0.283950 -0.283950 0.014700 1.348000 1.348000 583 VAL CB CT 0.149250 0.134400 0.057200 1.548000 1.548000 584 VAL CG1 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 585 VAL CG2 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 586 VAL H H 0.135950 0.000000 0.000000 1.100000 1.100000 587 VAL HA H1 0.048450 0.000000 0.000000 1.100000 1.100000 588 VAL HB HC -0.014850 0.000000 0.000000 1.100000 1.100000 589 VAL HG11 HC 0.039550 0.000000 0.000000 1.100000 1.100000 590 VAL HG12 HC 0.039550 0.000000 0.000000 1.100000 1.100000 591 VAL HG13 HC 0.039550 0.000000 0.000000 1.100000 1.100000 592 VAL HG21 HC 0.039550 0.000000 0.000000 1.100000 1.100000 593 VAL HG22 HC 0.039550 0.000000 0.000000 1.100000 1.100000 594 VAL HG23 HC 0.039550 0.000000 0.000000 1.100000 1.100000 595 GLU N N -0.258150 -0.111350 0.262400 1.400000 1.400000 596 GLU CA CT 0.019850 0.075100 0.242750 1.548000 1.548000 597 GLU C C 0.268300 0.268300 -0.074950 1.548000 1.548000 598 GLU O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 599 GLU CB CT 0.028000 0.010700 0.050100 1.548000 1.548000 600 GLU CG CT 0.006800 -0.035700 0.377700 1.548000 1.548000 601 GLU CD C 0.402700 0.402700 -0.451800 1.548000 1.548000 602 GLU OE1 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 603 GLU OE2 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 604 GLU H H 0.146800 0.000000 0.000000 1.100000 1.100000 605 GLU HA H1 0.055250 0.000000 0.000000 1.100000 1.100000 606 GLU HB2 HC -0.008650 0.000000 0.000000 1.100000 1.100000 607 GLU HB3 HC -0.008650 0.000000 0.000000 1.100000 1.100000 608 GLU HG2 HC -0.021250 0.000000 0.000000 1.100000 1.100000 609 GLU HG3 HC -0.021250 0.000000 0.000000 1.100000 1.100000 610 PRO N N -0.127400 -0.127400 0.208350 1.400000 1.400000 611 PRO CA CT -0.013300 0.018750 0.207950 1.548000 1.548000 612 PRO C C 0.294800 0.294800 -0.045750 1.548000 1.548000 613 PRO O O -0.287400 -0.287400 0.007400 1.348000 1.348000 614 PRO CB CT -0.003500 0.021800 0.071300 1.548000 1.548000 615 PRO CG CT 0.009450 0.030750 0.101250 1.548000 1.548000 616 PRO CD CT 0.009600 0.048700 -0.047950 1.548000 1.548000 617 PRO HA H1 0.032050 0.000000 0.000000 1.100000 1.100000 618 PRO HB2 HC 0.012650 0.000000 0.000000 1.100000 1.100000 619 PRO HB3 HC 0.012650 0.000000 0.000000 1.100000 1.100000 620 PRO HG2 HC 0.010650 0.000000 0.000000 1.100000 1.100000 621 PRO HG3 HC 0.010650 0.000000 0.000000 1.100000 1.100000 622 PRO HD2 H1 0.019550 0.000000 0.000000 1.100000 1.100000 623 PRO HD3 H1 0.019550 0.000000 0.000000 1.100000 1.100000 624 GLY N N -0.207850 -0.071900 0.280100 1.400000 1.400000 625 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 626 GLY C C 0.298650 0.298650 0.000000 1.548000 1.548000 627 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 628 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 629 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 630 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 631 SER N N -0.207850 -0.071900 0.256450 1.400000 1.400000 632 SER CA CT -0.012450 0.029700 0.397500 1.548000 1.548000 633 SER C C 0.298650 0.298650 -0.083000 1.548000 1.548000 634 SER O O -0.283950 -0.283950 0.014700 1.348000 1.348000 635 SER CB CT 0.105850 0.141050 0.057200 1.548000 1.548000 636 SER OG OH -0.327300 -0.113550 0.027500 1.348000 1.348000 637 SER H H 0.135950 0.000000 0.000000 1.100000 1.100000 638 SER HG HO 0.213750 0.000000 0.000000 1.100000 1.100000 639 SER HA H1 0.042150 0.000000 0.000000 1.100000 1.100000 640 SER HB2 H1 0.017600 0.000000 0.000000 1.100000 1.100000 641 SER HB3 H1 0.017600 0.000000 0.000000 1.100000 1.100000 642 PRO N N -0.127400 -0.127400 0.238700 1.400000 1.400000 643 PRO CA CT -0.013300 0.018750 0.207950 1.548000 1.548000 644 PRO C C 0.294800 0.294800 -0.045750 1.548000 1.548000 645 PRO O O -0.287400 -0.287400 0.007400 1.348000 1.348000 646 PRO CB CT -0.003500 0.021800 0.071300 1.548000 1.548000 647 PRO CG CT 0.009450 0.030750 0.101250 1.548000 1.548000 648 PRO CD CT 0.009600 0.048700 -0.047950 1.548000 1.548000 649 PRO HA H1 0.032050 0.000000 0.000000 1.100000 1.100000 650 PRO HB2 HC 0.012650 0.000000 0.000000 1.100000 1.100000 651 PRO HB3 HC 0.012650 0.000000 0.000000 1.100000 1.100000 652 PRO HG2 HC 0.010650 0.000000 0.000000 1.100000 1.100000 653 PRO HG3 HC 0.010650 0.000000 0.000000 1.100000 1.100000 654 PRO HD2 H1 0.019550 0.000000 0.000000 1.100000 1.100000 655 PRO HD3 H1 0.019550 0.000000 0.000000 1.100000 1.100000 656 ALA N N -0.207850 -0.071900 0.280900 1.400000 1.400000 657 ALA CA CT 0.016850 0.058000 0.283950 1.548000 1.548000 658 ALA C C 0.298650 0.298650 -0.038650 1.548000 1.548000 659 ALA O O -0.283950 -0.283950 0.014700 1.348000 1.348000 660 ALA CB CT -0.091250 -0.000800 0.057200 1.548000 1.548000 661 ALA H H 0.135950 0.000000 0.000000 1.100000 1.100000 662 ALA HA H1 0.041150 0.000000 0.000000 1.100000 1.100000 663 ALA HB1 HC 0.030150 0.000000 0.000000 1.100000 1.100000 664 ALA HB2 HC 0.030150 0.000000 0.000000 1.100000 1.100000 665 ALA HB3 HC 0.030150 0.000000 0.000000 1.100000 1.100000 666 GLU N N -0.258150 -0.111350 0.262400 1.400000 1.400000 667 GLU CA CT 0.019850 0.075100 0.242750 1.548000 1.548000 668 GLU C C 0.268300 0.268300 0.015850 1.548000 1.548000 669 GLU O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 670 GLU CB CT 0.028000 0.010700 0.050100 1.548000 1.548000 671 GLU CG CT 0.006800 -0.035700 0.377700 1.548000 1.548000 672 GLU CD C 0.402700 0.402700 -0.451800 1.548000 1.548000 673 GLU OE1 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 674 GLU OE2 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 675 GLU H H 0.146800 0.000000 0.000000 1.100000 1.100000 676 GLU HA H1 0.055250 0.000000 0.000000 1.100000 1.100000 677 GLU HB2 HC -0.008650 0.000000 0.000000 1.100000 1.100000 678 GLU HB3 HC -0.008650 0.000000 0.000000 1.100000 1.100000 679 GLU HG2 HC -0.021250 0.000000 0.000000 1.100000 1.100000 680 GLU HG3 HC -0.021250 0.000000 0.000000 1.100000 1.100000 681 LYS N N -0.173950 -0.036600 0.183000 1.400000 1.400000 682 LYS CA CT -0.120000 -0.048700 0.313250 1.548000 1.548000 683 LYS C C 0.367050 0.367050 -0.048250 1.548000 1.548000 684 LYS O O -0.294700 -0.294700 0.072350 1.348000 1.348000 685 LYS CB CT -0.004700 0.031500 0.002450 1.548000 1.548000 686 LYS CG CT 0.009350 0.019650 0.089300 1.548000 1.548000 687 LYS CD CT -0.023950 0.038150 0.164150 1.548000 1.548000 688 LYS CE CT -0.007150 0.106350 0.461800 1.548000 1.548000 689 LYS NZ N3 -0.192700 0.317300 0.423650 1.400000 1.400000 690 LYS H H 0.137350 0.000000 0.000000 1.100000 1.100000 691 LYS HZ1 H 0.170000 0.000000 0.000000 1.100000 1.100000 692 LYS HZ2 H 0.170000 0.000000 0.000000 1.100000 1.100000 693 LYS HZ3 H 0.170000 0.000000 0.000000 1.100000 1.100000 694 LYS HA H1 0.071300 0.000000 0.000000 1.100000 1.100000 695 LYS HB2 HC 0.018100 0.000000 0.000000 1.100000 1.100000 696 LYS HB3 HC 0.018100 0.000000 0.000000 1.100000 1.100000 697 LYS HG2 HC 0.005150 0.000000 0.000000 1.100000 1.100000 698 LYS HG3 HC 0.005150 0.000000 0.000000 1.100000 1.100000 699 LYS HD2 HC 0.031050 0.000000 0.000000 1.100000 1.100000 700 LYS HD3 HC 0.031050 0.000000 0.000000 1.100000 1.100000 701 LYS HE2 HP 0.056750 0.000000 0.000000 1.100000 1.100000 702 LYS HE3 HP 0.056750 0.000000 0.000000 1.100000 1.100000 703 ALA N N -0.207850 -0.071900 0.353150 1.400000 1.400000 704 ALA CA CT 0.016850 0.058000 0.283950 1.548000 1.548000 705 ALA C C 0.298650 0.298650 0.000800 1.548000 1.548000 706 ALA O O -0.283950 -0.283950 0.014700 1.348000 1.348000 707 ALA CB CT -0.091250 -0.000800 0.057200 1.548000 1.548000 708 ALA H H 0.135950 0.000000 0.000000 1.100000 1.100000 709 ALA HA H1 0.041150 0.000000 0.000000 1.100000 1.100000 710 ALA HB1 HC 0.030150 0.000000 0.000000 1.100000 1.100000 711 ALA HB2 HC 0.030150 0.000000 0.000000 1.100000 1.100000 712 ALA HB3 HC 0.030150 0.000000 0.000000 1.100000 1.100000 713 GLY N N -0.207850 -0.071900 0.283950 1.400000 1.400000 714 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 715 GLY C C 0.298650 0.298650 0.000000 1.548000 1.548000 716 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 717 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 718 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 719 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 720 LEU N N -0.207850 -0.071900 0.246950 1.400000 1.400000 721 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 722 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 723 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 724 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 725 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 726 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 727 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 728 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 729 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 730 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 731 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 732 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 733 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 734 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 735 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 736 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 737 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 738 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 739 LEU N N -0.207850 -0.071900 0.246950 1.400000 1.400000 740 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 741 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 742 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 743 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 744 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 745 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 746 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 747 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 748 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 749 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 750 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 751 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 752 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 753 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 754 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 755 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 756 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 757 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 758 ALA N N -0.207850 -0.071900 0.284750 1.400000 1.400000 759 ALA CA CT 0.016850 0.058000 0.283950 1.548000 1.548000 760 ALA C C 0.298650 0.298650 0.000800 1.548000 1.548000 761 ALA O O -0.283950 -0.283950 0.014700 1.348000 1.348000 762 ALA CB CT -0.091250 -0.000800 0.057200 1.548000 1.548000 763 ALA H H 0.135950 0.000000 0.000000 1.100000 1.100000 764 ALA HA H1 0.041150 0.000000 0.000000 1.100000 1.100000 765 ALA HB1 HC 0.030150 0.000000 0.000000 1.100000 1.100000 766 ALA HB2 HC 0.030150 0.000000 0.000000 1.100000 1.100000 767 ALA HB3 HC 0.030150 0.000000 0.000000 1.100000 1.100000 768 GLY N N -0.207850 -0.071900 0.283950 1.400000 1.400000 769 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 770 GLY C C 0.298650 0.298650 -0.039450 1.548000 1.548000 771 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 772 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 773 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 774 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 775 ASP N N -0.258150 -0.111350 0.250350 1.400000 1.400000 776 ASP CA CT 0.019050 0.063050 0.192650 1.548000 1.548000 777 ASP C C 0.268300 0.268300 0.003800 1.548000 1.548000 778 ASP O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 779 ASP CB CT -0.015150 -0.027350 0.435400 1.548000 1.548000 780 ASP CG C 0.399700 0.399700 -0.429050 1.548000 1.548000 781 ASP OD1 O2 -0.400700 -0.400700 -0.001000 1.348000 1.348000 782 ASP OD2 O2 -0.400700 -0.400700 -0.001000 1.348000 1.348000 783 ASP H H 0.146800 0.000000 0.000000 1.100000 1.100000 784 ASP HA H1 0.044000 0.000000 0.000000 1.100000 1.100000 785 ASP HB2 HC -0.006100 0.000000 0.000000 1.100000 1.100000 786 ASP HB3 HC -0.006100 0.000000 0.000000 1.100000 1.100000 787 ARG N N -0.173950 -0.036600 0.177850 1.400000 1.400000 788 ARG CA CT -0.131850 -0.053850 0.308950 1.548000 1.548000 789 ARG C C 0.367050 0.367050 -0.053400 1.548000 1.548000 790 ARG O O -0.294700 -0.294700 0.072350 1.348000 1.348000 791 ARG CB CT -0.000350 0.032350 0.026500 1.548000 1.548000 792 ARG CG CT 0.019500 0.048000 0.173350 1.548000 1.548000 793 ARG CD CT 0.024300 0.093000 0.049050 1.548000 1.548000 794 ARG NE N2 -0.264750 -0.091950 0.404850 1.400000 1.400000 795 ARG CZ CA 0.403800 0.403800 0.344750 1.548000 1.548000 796 ARG NH1 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 797 ARG NH2 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 798 ARG H H 0.137350 0.000000 0.000000 1.100000 1.100000 799 ARG HE H 0.172800 0.000000 0.000000 1.100000 1.100000 800 ARG HH11 H 0.223900 0.000000 0.000000 1.100000 1.100000 801 ARG HH12 H 0.223900 0.000000 0.000000 1.100000 1.100000 802 ARG HH21 H 0.223900 0.000000 0.000000 1.100000 1.100000 803 ARG HH22 H 0.223900 0.000000 0.000000 1.100000 1.100000 804 ARG HA H1 0.078000 0.000000 0.000000 1.100000 1.100000 805 ARG HB2 HC 0.016350 0.000000 0.000000 1.100000 1.100000 806 ARG HB3 HC 0.016350 0.000000 0.000000 1.100000 1.100000 807 ARG HG2 HC 0.014250 0.000000 0.000000 1.100000 1.100000 808 ARG HG3 HC 0.014250 0.000000 0.000000 1.100000 1.100000 809 ARG HD2 H1 0.034350 0.000000 0.000000 1.100000 1.100000 810 ARG HD3 H1 0.034350 0.000000 0.000000 1.100000 1.100000 811 LEU N N -0.207850 -0.071900 0.315350 1.400000 1.400000 812 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 813 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 814 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 815 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 816 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 817 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 818 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 819 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 820 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 821 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 822 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 823 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 824 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 825 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 826 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 827 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 828 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 829 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 830 VAL N N -0.207850 -0.071900 0.231450 1.400000 1.400000 831 VAL CA CT -0.043750 0.004700 0.365850 1.548000 1.548000 832 VAL C C 0.298650 0.298650 -0.091950 1.548000 1.548000 833 VAL O O -0.283950 -0.283950 0.014700 1.348000 1.348000 834 VAL CB CT 0.149250 0.134400 0.057200 1.548000 1.548000 835 VAL CG1 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 836 VAL CG2 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 837 VAL H H 0.135950 0.000000 0.000000 1.100000 1.100000 838 VAL HA H1 0.048450 0.000000 0.000000 1.100000 1.100000 839 VAL HB HC -0.014850 0.000000 0.000000 1.100000 1.100000 840 VAL HG11 HC 0.039550 0.000000 0.000000 1.100000 1.100000 841 VAL HG12 HC 0.039550 0.000000 0.000000 1.100000 1.100000 842 VAL HG13 HC 0.039550 0.000000 0.000000 1.100000 1.100000 843 VAL HG21 HC 0.039550 0.000000 0.000000 1.100000 1.100000 844 VAL HG22 HC 0.039550 0.000000 0.000000 1.100000 1.100000 845 VAL HG23 HC 0.039550 0.000000 0.000000 1.100000 1.100000 846 GLU N N -0.258150 -0.111350 0.262400 1.400000 1.400000 847 GLU CA CT 0.019850 0.075100 0.242750 1.548000 1.548000 848 GLU C C 0.268300 0.268300 -0.019450 1.548000 1.548000 849 GLU O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 850 GLU CB CT 0.028000 0.010700 0.050100 1.548000 1.548000 851 GLU CG CT 0.006800 -0.035700 0.377700 1.548000 1.548000 852 GLU CD C 0.402700 0.402700 -0.451800 1.548000 1.548000 853 GLU OE1 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 854 GLU OE2 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 855 GLU H H 0.146800 0.000000 0.000000 1.100000 1.100000 856 GLU HA H1 0.055250 0.000000 0.000000 1.100000 1.100000 857 GLU HB2 HC -0.008650 0.000000 0.000000 1.100000 1.100000 858 GLU HB3 HC -0.008650 0.000000 0.000000 1.100000 1.100000 859 GLU HG2 HC -0.021250 0.000000 0.000000 1.100000 1.100000 860 GLU HG3 HC -0.021250 0.000000 0.000000 1.100000 1.100000 861 VAL N N -0.207850 -0.071900 0.201100 1.400000 1.400000 862 VAL CA CT -0.043750 0.004700 0.365850 1.548000 1.548000 863 VAL C C 0.298650 0.298650 -0.052500 1.548000 1.548000 864 VAL O O -0.283950 -0.283950 0.014700 1.348000 1.348000 865 VAL CB CT 0.149250 0.134400 0.057200 1.548000 1.548000 866 VAL CG1 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 867 VAL CG2 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 868 VAL H H 0.135950 0.000000 0.000000 1.100000 1.100000 869 VAL HA H1 0.048450 0.000000 0.000000 1.100000 1.100000 870 VAL HB HC -0.014850 0.000000 0.000000 1.100000 1.100000 871 VAL HG11 HC 0.039550 0.000000 0.000000 1.100000 1.100000 872 VAL HG12 HC 0.039550 0.000000 0.000000 1.100000 1.100000 873 VAL HG13 HC 0.039550 0.000000 0.000000 1.100000 1.100000 874 VAL HG21 HC 0.039550 0.000000 0.000000 1.100000 1.100000 875 VAL HG22 HC 0.039550 0.000000 0.000000 1.100000 1.100000 876 VAL HG23 HC 0.039550 0.000000 0.000000 1.100000 1.100000 877 ASN N N -0.207850 -0.071900 0.286300 1.400000 1.400000 878 ASN CA CT 0.007150 0.059550 0.263950 1.548000 1.548000 879 ASN C C 0.298650 0.298650 0.002350 1.548000 1.548000 880 ASN O O -0.283950 -0.283950 0.014700 1.348000 1.348000 881 ASN CB CT -0.102050 -0.022350 0.393700 1.548000 1.548000 882 ASN CG C 0.356500 0.356500 -0.002350 1.548000 1.548000 883 ASN OD1 O -0.296550 -0.296550 0.059950 1.348000 1.348000 884 ASN ND2 N -0.459550 -0.039950 0.316550 1.400000 1.400000 885 ASN H H 0.135950 0.000000 0.000000 1.100000 1.100000 886 ASN HD21 H 0.209800 0.000000 0.000000 1.100000 1.100000 887 ASN HD22 H 0.209800 0.000000 0.000000 1.100000 1.100000 888 ASN HA H1 0.052400 0.000000 0.000000 1.100000 1.100000 889 ASN HB2 HC 0.039850 0.000000 0.000000 1.100000 1.100000 890 ASN HB3 HC 0.039850 0.000000 0.000000 1.100000 1.100000 891 GLY N N -0.207850 -0.071900 0.283950 1.400000 1.400000 892 GLY CA CT -0.012600 0.057200 0.283950 1.548000 1.548000 893 GLY C C 0.298650 0.298650 -0.039450 1.548000 1.548000 894 GLY O O -0.283950 -0.283950 0.014700 1.348000 1.348000 895 GLY H H 0.135950 0.000000 0.000000 1.100000 1.100000 896 GLY HA2 H1 0.034900 0.000000 0.000000 1.100000 1.100000 897 GLY HA3 H1 0.034900 0.000000 0.000000 1.100000 1.100000 898 GLU N N -0.258150 -0.111350 0.262400 1.400000 1.400000 899 GLU CA CT 0.019850 0.075100 0.242750 1.548000 1.548000 900 GLU C C 0.268300 0.268300 -0.019450 1.548000 1.548000 901 GLU O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 902 GLU CB CT 0.028000 0.010700 0.050100 1.548000 1.548000 903 GLU CG CT 0.006800 -0.035700 0.377700 1.548000 1.548000 904 GLU CD C 0.402700 0.402700 -0.451800 1.548000 1.548000 905 GLU OE1 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 906 GLU OE2 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 907 GLU H H 0.146800 0.000000 0.000000 1.100000 1.100000 908 GLU HA H1 0.055250 0.000000 0.000000 1.100000 1.100000 909 GLU HB2 HC -0.008650 0.000000 0.000000 1.100000 1.100000 910 GLU HB3 HC -0.008650 0.000000 0.000000 1.100000 1.100000 911 GLU HG2 HC -0.021250 0.000000 0.000000 1.100000 1.100000 912 GLU HG3 HC -0.021250 0.000000 0.000000 1.100000 1.100000 913 ASN N N -0.207850 -0.071900 0.255950 1.400000 1.400000 914 ASN CA CT 0.007150 0.059550 0.263950 1.548000 1.548000 915 ASN C C 0.298650 0.298650 0.002350 1.548000 1.548000 916 ASN O O -0.283950 -0.283950 0.014700 1.348000 1.348000 917 ASN CB CT -0.102050 -0.022350 0.393700 1.548000 1.548000 918 ASN CG C 0.356500 0.356500 -0.002350 1.548000 1.548000 919 ASN OD1 O -0.296550 -0.296550 0.059950 1.348000 1.348000 920 ASN ND2 N -0.459550 -0.039950 0.316550 1.400000 1.400000 921 ASN H H 0.135950 0.000000 0.000000 1.100000 1.100000 922 ASN HD21 H 0.209800 0.000000 0.000000 1.100000 1.100000 923 ASN HD22 H 0.209800 0.000000 0.000000 1.100000 1.100000 924 ASN HA H1 0.052400 0.000000 0.000000 1.100000 1.100000 925 ASN HB2 HC 0.039850 0.000000 0.000000 1.100000 1.100000 926 ASN HB3 HC 0.039850 0.000000 0.000000 1.100000 1.100000 927 VAL N N -0.207850 -0.071900 0.231450 1.400000 1.400000 928 VAL CA CT -0.043750 0.004700 0.365850 1.548000 1.548000 929 VAL C C 0.298650 0.298650 -0.091950 1.548000 1.548000 930 VAL O O -0.283950 -0.283950 0.014700 1.348000 1.348000 931 VAL CB CT 0.149250 0.134400 0.057200 1.548000 1.548000 932 VAL CG1 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 933 VAL CG2 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 934 VAL H H 0.135950 0.000000 0.000000 1.100000 1.100000 935 VAL HA H1 0.048450 0.000000 0.000000 1.100000 1.100000 936 VAL HB HC -0.014850 0.000000 0.000000 1.100000 1.100000 937 VAL HG11 HC 0.039550 0.000000 0.000000 1.100000 1.100000 938 VAL HG12 HC 0.039550 0.000000 0.000000 1.100000 1.100000 939 VAL HG13 HC 0.039550 0.000000 0.000000 1.100000 1.100000 940 VAL HG21 HC 0.039550 0.000000 0.000000 1.100000 1.100000 941 VAL HG22 HC 0.039550 0.000000 0.000000 1.100000 1.100000 942 VAL HG23 HC 0.039550 0.000000 0.000000 1.100000 1.100000 943 GLU N N -0.258150 -0.111350 0.262400 1.400000 1.400000 944 GLU CA CT 0.019850 0.075100 0.242750 1.548000 1.548000 945 GLU C C 0.268300 0.268300 0.015850 1.548000 1.548000 946 GLU O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 947 GLU CB CT 0.028000 0.010700 0.050100 1.548000 1.548000 948 GLU CG CT 0.006800 -0.035700 0.377700 1.548000 1.548000 949 GLU CD C 0.402700 0.402700 -0.451800 1.548000 1.548000 950 GLU OE1 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 951 GLU OE2 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 952 GLU H H 0.146800 0.000000 0.000000 1.100000 1.100000 953 GLU HA H1 0.055250 0.000000 0.000000 1.100000 1.100000 954 GLU HB2 HC -0.008650 0.000000 0.000000 1.100000 1.100000 955 GLU HB3 HC -0.008650 0.000000 0.000000 1.100000 1.100000 956 GLU HG2 HC -0.021250 0.000000 0.000000 1.100000 1.100000 957 GLU HG3 HC -0.021250 0.000000 0.000000 1.100000 1.100000 958 LYS N N -0.173950 -0.036600 0.183000 1.400000 1.400000 959 LYS CA CT -0.120000 -0.048700 0.313250 1.548000 1.548000 960 LYS C C 0.367050 0.367050 -0.087700 1.548000 1.548000 961 LYS O O -0.294700 -0.294700 0.072350 1.348000 1.348000 962 LYS CB CT -0.004700 0.031500 0.002450 1.548000 1.548000 963 LYS CG CT 0.009350 0.019650 0.089300 1.548000 1.548000 964 LYS CD CT -0.023950 0.038150 0.164150 1.548000 1.548000 965 LYS CE CT -0.007150 0.106350 0.461800 1.548000 1.548000 966 LYS NZ N3 -0.192700 0.317300 0.423650 1.400000 1.400000 967 LYS H H 0.137350 0.000000 0.000000 1.100000 1.100000 968 LYS HZ1 H 0.170000 0.000000 0.000000 1.100000 1.100000 969 LYS HZ2 H 0.170000 0.000000 0.000000 1.100000 1.100000 970 LYS HZ3 H 0.170000 0.000000 0.000000 1.100000 1.100000 971 LYS HA H1 0.071300 0.000000 0.000000 1.100000 1.100000 972 LYS HB2 HC 0.018100 0.000000 0.000000 1.100000 1.100000 973 LYS HB3 HC 0.018100 0.000000 0.000000 1.100000 1.100000 974 LYS HG2 HC 0.005150 0.000000 0.000000 1.100000 1.100000 975 LYS HG3 HC 0.005150 0.000000 0.000000 1.100000 1.100000 976 LYS HD2 HC 0.031050 0.000000 0.000000 1.100000 1.100000 977 LYS HD3 HC 0.031050 0.000000 0.000000 1.100000 1.100000 978 LYS HE2 HP 0.056750 0.000000 0.000000 1.100000 1.100000 979 LYS HE3 HP 0.056750 0.000000 0.000000 1.100000 1.100000 980 GLU N N -0.258150 -0.111350 0.330800 1.400000 1.400000 981 GLU CA CT 0.019850 0.075100 0.242750 1.548000 1.548000 982 GLU C C 0.268300 0.268300 -0.019450 1.548000 1.548000 983 GLU O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 984 GLU CB CT 0.028000 0.010700 0.050100 1.548000 1.548000 985 GLU CG CT 0.006800 -0.035700 0.377700 1.548000 1.548000 986 GLU CD C 0.402700 0.402700 -0.451800 1.548000 1.548000 987 GLU OE1 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 988 GLU OE2 O2 -0.409400 -0.409400 -0.006700 1.348000 1.348000 989 GLU H H 0.146800 0.000000 0.000000 1.100000 1.100000 990 GLU HA H1 0.055250 0.000000 0.000000 1.100000 1.100000 991 GLU HB2 HC -0.008650 0.000000 0.000000 1.100000 1.100000 992 GLU HB3 HC -0.008650 0.000000 0.000000 1.100000 1.100000 993 GLU HG2 HC -0.021250 0.000000 0.000000 1.100000 1.100000 994 GLU HG3 HC -0.021250 0.000000 0.000000 1.100000 1.100000 995 THR N N -0.207850 -0.071900 0.227300 1.400000 1.400000 996 THR CA CT -0.019450 0.030900 0.442500 1.548000 1.548000 997 THR C C 0.298650 0.298650 -0.026300 1.548000 1.548000 998 THR O O -0.283950 -0.283950 0.014700 1.348000 1.348000 999 THR CB CT 0.182700 0.184850 0.057200 1.548000 1.548000 1000 THR OG1 OH -0.338050 -0.132950 0.051900 1.348000 1.348000 1001 THR CG2 CT -0.121900 -0.025600 0.159250 1.548000 1.548000 1002 THR H H 0.135950 0.000000 0.000000 1.100000 1.100000 1003 THR HG1 HO 0.205100 0.000000 0.000000 1.100000 1.100000 1004 THR HA H1 0.050350 0.000000 0.000000 1.100000 1.100000 1005 THR HB H1 0.002150 0.000000 0.000000 1.100000 1.100000 1006 THR HG21 HC 0.032100 0.000000 0.000000 1.100000 1.100000 1007 THR HG22 HC 0.032100 0.000000 0.000000 1.100000 1.100000 1008 THR HG23 HC 0.032100 0.000000 0.000000 1.100000 1.100000 1009 HIS N N -0.207850 -0.071900 0.280200 1.400000 1.400000 1010 HIS CA CT 0.009400 0.053450 0.297300 1.548000 1.548000 1011 HIS C C 0.298650 0.298650 -0.003750 1.548000 1.548000 1012 HIS O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1013 HIS CB CT -0.023100 0.017100 0.057250 1.548000 1.548000 1014 HIS CG CC -0.013300 -0.013300 0.117650 1.548000 1.548000 1015 HIS ND1 NA -0.190550 -0.008100 0.151050 1.400000 1.400000 1016 HIS CD2 CV 0.064600 0.121950 -0.177700 1.548000 1.548000 1017 HIS CE1 CR 0.102850 0.172450 -0.122000 1.548000 1.548000 1018 HIS NE2 NB -0.286350 -0.286350 0.008050 1.400000 1.400000 1019 HIS H H 0.135950 0.000000 0.000000 1.100000 1.100000 1020 HIS HD1 H 0.182450 0.000000 0.000000 1.100000 1.100000 1021 HIS HA H1 0.044050 0.000000 0.000000 1.100000 1.100000 1022 HIS HB2 HC 0.020100 0.000000 0.000000 1.100000 1.100000 1023 HIS HB3 HC 0.020100 0.000000 0.000000 1.100000 1.100000 1024 HIS HD2 H4 0.057350 0.000000 0.000000 1.100000 1.100000 1025 HIS HE1 H5 0.069600 0.000000 0.000000 1.100000 1.100000 1026 GLN N N -0.207850 -0.071900 0.267700 1.400000 1.400000 1027 GLN CA CT -0.001550 0.040950 0.283000 1.548000 1.548000 1028 GLN C C 0.298650 0.298650 -0.016250 1.548000 1.548000 1029 GLN O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1030 GLN CB CT -0.001800 0.015300 0.059200 1.548000 1.548000 1031 GLN CG CT -0.032250 0.002950 0.365800 1.548000 1.548000 1032 GLN CD C 0.347550 0.347550 0.000950 1.548000 1.548000 1033 GLN OE1 O -0.304300 -0.304300 0.043250 1.348000 1.348000 1034 GLN NE2 N -0.470350 -0.045250 0.302300 1.400000 1.400000 1035 GLN H H 0.135950 0.000000 0.000000 1.100000 1.100000 1036 GLN HE21 H 0.212550 0.000000 0.000000 1.100000 1.100000 1037 GLN HE22 H 0.212550 0.000000 0.000000 1.100000 1.100000 1038 GLN HA H1 0.042500 0.000000 0.000000 1.100000 1.100000 1039 GLN HB2 HC 0.008550 0.000000 0.000000 1.100000 1.100000 1040 GLN HB3 HC 0.008550 0.000000 0.000000 1.100000 1.100000 1041 GLN HG2 HC 0.017600 0.000000 0.000000 1.100000 1.100000 1042 GLN HG3 HC 0.017600 0.000000 0.000000 1.100000 1.100000 1043 GLN N N -0.207850 -0.071900 0.267700 1.400000 1.400000 1044 GLN CA CT -0.001550 0.040950 0.283000 1.548000 1.548000 1045 GLN C C 0.298650 0.298650 -0.016250 1.548000 1.548000 1046 GLN O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1047 GLN CB CT -0.001800 0.015300 0.059200 1.548000 1.548000 1048 GLN CG CT -0.032250 0.002950 0.365800 1.548000 1.548000 1049 GLN CD C 0.347550 0.347550 0.000950 1.548000 1.548000 1050 GLN OE1 O -0.304300 -0.304300 0.043250 1.348000 1.348000 1051 GLN NE2 N -0.470350 -0.045250 0.302300 1.400000 1.400000 1052 GLN H H 0.135950 0.000000 0.000000 1.100000 1.100000 1053 GLN HE21 H 0.212550 0.000000 0.000000 1.100000 1.100000 1054 GLN HE22 H 0.212550 0.000000 0.000000 1.100000 1.100000 1055 GLN HA H1 0.042500 0.000000 0.000000 1.100000 1.100000 1056 GLN HB2 HC 0.008550 0.000000 0.000000 1.100000 1.100000 1057 GLN HB3 HC 0.008550 0.000000 0.000000 1.100000 1.100000 1058 GLN HG2 HC 0.017600 0.000000 0.000000 1.100000 1.100000 1059 GLN HG3 HC 0.017600 0.000000 0.000000 1.100000 1.100000 1060 VAL N N -0.207850 -0.071900 0.231450 1.400000 1.400000 1061 VAL CA CT -0.043750 0.004700 0.365850 1.548000 1.548000 1062 VAL C C 0.298650 0.298650 -0.052500 1.548000 1.548000 1063 VAL O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1064 VAL CB CT 0.149250 0.134400 0.057200 1.548000 1.548000 1065 VAL CG1 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1066 VAL CG2 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1067 VAL H H 0.135950 0.000000 0.000000 1.100000 1.100000 1068 VAL HA H1 0.048450 0.000000 0.000000 1.100000 1.100000 1069 VAL HB HC -0.014850 0.000000 0.000000 1.100000 1.100000 1070 VAL HG11 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1071 VAL HG12 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1072 VAL HG13 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1073 VAL HG21 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1074 VAL HG22 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1075 VAL HG23 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1076 VAL N N -0.207850 -0.071900 0.231450 1.400000 1.400000 1077 VAL CA CT -0.043750 0.004700 0.365850 1.548000 1.548000 1078 VAL C C 0.298650 0.298650 -0.052500 1.548000 1.548000 1079 VAL O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1080 VAL CB CT 0.149250 0.134400 0.057200 1.548000 1.548000 1081 VAL CG1 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1082 VAL CG2 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1083 VAL H H 0.135950 0.000000 0.000000 1.100000 1.100000 1084 VAL HA H1 0.048450 0.000000 0.000000 1.100000 1.100000 1085 VAL HB HC -0.014850 0.000000 0.000000 1.100000 1.100000 1086 VAL HG11 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1087 VAL HG12 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1088 VAL HG13 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1089 VAL HG21 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1090 VAL HG22 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1091 VAL HG23 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1092 SER N N -0.207850 -0.071900 0.256450 1.400000 1.400000 1093 SER CA CT -0.012450 0.029700 0.397500 1.548000 1.548000 1094 SER C C 0.298650 0.298650 0.007800 1.548000 1.548000 1095 SER O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1096 SER CB CT 0.105850 0.141050 0.057200 1.548000 1.548000 1097 SER OG OH -0.327300 -0.113550 0.027500 1.348000 1.348000 1098 SER H H 0.135950 0.000000 0.000000 1.100000 1.100000 1099 SER HG HO 0.213750 0.000000 0.000000 1.100000 1.100000 1100 SER HA H1 0.042150 0.000000 0.000000 1.100000 1.100000 1101 SER HB2 H1 0.017600 0.000000 0.000000 1.100000 1.100000 1102 SER HB3 H1 0.017600 0.000000 0.000000 1.100000 1.100000 1103 ARG N N -0.173950 -0.036600 0.208200 1.400000 1.400000 1104 ARG CA CT -0.131850 -0.053850 0.308950 1.548000 1.548000 1105 ARG C C 0.367050 0.367050 -0.053400 1.548000 1.548000 1106 ARG O O -0.294700 -0.294700 0.072350 1.348000 1.348000 1107 ARG CB CT -0.000350 0.032350 0.026500 1.548000 1.548000 1108 ARG CG CT 0.019500 0.048000 0.173350 1.548000 1.548000 1109 ARG CD CT 0.024300 0.093000 0.049050 1.548000 1.548000 1110 ARG NE N2 -0.264750 -0.091950 0.404850 1.400000 1.400000 1111 ARG CZ CA 0.403800 0.403800 0.344750 1.548000 1.548000 1112 ARG NH1 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 1113 ARG NH2 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 1114 ARG H H 0.137350 0.000000 0.000000 1.100000 1.100000 1115 ARG HE H 0.172800 0.000000 0.000000 1.100000 1.100000 1116 ARG HH11 H 0.223900 0.000000 0.000000 1.100000 1.100000 1117 ARG HH12 H 0.223900 0.000000 0.000000 1.100000 1.100000 1118 ARG HH21 H 0.223900 0.000000 0.000000 1.100000 1.100000 1119 ARG HH22 H 0.223900 0.000000 0.000000 1.100000 1.100000 1120 ARG HA H1 0.078000 0.000000 0.000000 1.100000 1.100000 1121 ARG HB2 HC 0.016350 0.000000 0.000000 1.100000 1.100000 1122 ARG HB3 HC 0.016350 0.000000 0.000000 1.100000 1.100000 1123 ARG HG2 HC 0.014250 0.000000 0.000000 1.100000 1.100000 1124 ARG HG3 HC 0.014250 0.000000 0.000000 1.100000 1.100000 1125 ARG HD2 H1 0.034350 0.000000 0.000000 1.100000 1.100000 1126 ARG HD3 H1 0.034350 0.000000 0.000000 1.100000 1.100000 1127 ILE N N -0.207850 -0.071900 0.308750 1.400000 1.400000 1128 ILE CA CT -0.029850 0.013600 0.314850 1.548000 1.548000 1129 ILE C C 0.298650 0.298650 -0.008300 1.548000 1.548000 1130 ILE O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1131 ILE CB CT 0.065150 0.074500 0.062300 1.548000 1.548000 1132 ILE CG1 CT -0.021500 0.002100 0.071500 1.548000 1.548000 1133 ILE CG2 CT -0.160200 -0.027900 0.046600 1.548000 1.548000 1134 ILE CD1 CT -0.033000 -0.005100 -0.003000 1.548000 1.548000 1135 ILE H H 0.135950 0.000000 0.000000 1.100000 1.100000 1136 ILE HA H1 0.043450 0.000000 0.000000 1.100000 1.100000 1137 ILE HB HC 0.009350 0.000000 0.000000 1.100000 1.100000 1138 ILE HG12 HC 0.011800 0.000000 0.000000 1.100000 1.100000 1139 ILE HG13 HC 0.011800 0.000000 0.000000 1.100000 1.100000 1140 ILE HG21 HC 0.044100 0.000000 0.000000 1.100000 1.100000 1141 ILE HG22 HC 0.044100 0.000000 0.000000 1.100000 1.100000 1142 ILE HG23 HC 0.044100 0.000000 0.000000 1.100000 1.100000 1143 ILE HD11 HC 0.009300 0.000000 0.000000 1.100000 1.100000 1144 ILE HD12 HC 0.009300 0.000000 0.000000 1.100000 1.100000 1145 ILE HD13 HC 0.009300 0.000000 0.000000 1.100000 1.100000 1146 ARG N N -0.173950 -0.036600 0.208200 1.400000 1.400000 1147 ARG CA CT -0.131850 -0.053850 0.308950 1.548000 1.548000 1148 ARG C C 0.367050 0.367050 -0.053400 1.548000 1.548000 1149 ARG O O -0.294700 -0.294700 0.072350 1.348000 1.348000 1150 ARG CB CT -0.000350 0.032350 0.026500 1.548000 1.548000 1151 ARG CG CT 0.019500 0.048000 0.173350 1.548000 1.548000 1152 ARG CD CT 0.024300 0.093000 0.049050 1.548000 1.548000 1153 ARG NE N2 -0.264750 -0.091950 0.404850 1.400000 1.400000 1154 ARG CZ CA 0.403800 0.403800 0.344750 1.548000 1.548000 1155 ARG NH1 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 1156 ARG NH2 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 1157 ARG H H 0.137350 0.000000 0.000000 1.100000 1.100000 1158 ARG HE H 0.172800 0.000000 0.000000 1.100000 1.100000 1159 ARG HH11 H 0.223900 0.000000 0.000000 1.100000 1.100000 1160 ARG HH12 H 0.223900 0.000000 0.000000 1.100000 1.100000 1161 ARG HH21 H 0.223900 0.000000 0.000000 1.100000 1.100000 1162 ARG HH22 H 0.223900 0.000000 0.000000 1.100000 1.100000 1163 ARG HA H1 0.078000 0.000000 0.000000 1.100000 1.100000 1164 ARG HB2 HC 0.016350 0.000000 0.000000 1.100000 1.100000 1165 ARG HB3 HC 0.016350 0.000000 0.000000 1.100000 1.100000 1166 ARG HG2 HC 0.014250 0.000000 0.000000 1.100000 1.100000 1167 ARG HG3 HC 0.014250 0.000000 0.000000 1.100000 1.100000 1168 ARG HD2 H1 0.034350 0.000000 0.000000 1.100000 1.100000 1169 ARG HD3 H1 0.034350 0.000000 0.000000 1.100000 1.100000 1170 ALA N N -0.207850 -0.071900 0.353150 1.400000 1.400000 1171 ALA CA CT 0.016850 0.058000 0.283950 1.548000 1.548000 1172 ALA C C 0.298650 0.298650 0.000800 1.548000 1.548000 1173 ALA O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1174 ALA CB CT -0.091250 -0.000800 0.057200 1.548000 1.548000 1175 ALA H H 0.135950 0.000000 0.000000 1.100000 1.100000 1176 ALA HA H1 0.041150 0.000000 0.000000 1.100000 1.100000 1177 ALA HB1 HC 0.030150 0.000000 0.000000 1.100000 1.100000 1178 ALA HB2 HC 0.030150 0.000000 0.000000 1.100000 1.100000 1179 ALA HB3 HC 0.030150 0.000000 0.000000 1.100000 1.100000 1180 ALA N N -0.207850 -0.071900 0.284750 1.400000 1.400000 1181 ALA CA CT 0.016850 0.058000 0.283950 1.548000 1.548000 1182 ALA C C 0.298650 0.298650 0.000800 1.548000 1.548000 1183 ALA O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1184 ALA CB CT -0.091250 -0.000800 0.057200 1.548000 1.548000 1185 ALA H H 0.135950 0.000000 0.000000 1.100000 1.100000 1186 ALA HA H1 0.041150 0.000000 0.000000 1.100000 1.100000 1187 ALA HB1 HC 0.030150 0.000000 0.000000 1.100000 1.100000 1188 ALA HB2 HC 0.030150 0.000000 0.000000 1.100000 1.100000 1189 ALA HB3 HC 0.030150 0.000000 0.000000 1.100000 1.100000 1190 LEU N N -0.207850 -0.071900 0.246950 1.400000 1.400000 1191 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 1192 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 1193 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1194 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 1195 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 1196 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 1197 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 1198 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 1199 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 1200 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 1201 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 1202 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 1203 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1204 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1205 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1206 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1207 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1208 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1209 ASN N N -0.207850 -0.071900 0.286300 1.400000 1.400000 1210 ASN CA CT 0.007150 0.059550 0.263950 1.548000 1.548000 1211 ASN C C 0.298650 0.298650 0.002350 1.548000 1.548000 1212 ASN O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1213 ASN CB CT -0.102050 -0.022350 0.393700 1.548000 1.548000 1214 ASN CG C 0.356500 0.356500 -0.002350 1.548000 1.548000 1215 ASN OD1 O -0.296550 -0.296550 0.059950 1.348000 1.348000 1216 ASN ND2 N -0.459550 -0.039950 0.316550 1.400000 1.400000 1217 ASN H H 0.135950 0.000000 0.000000 1.100000 1.100000 1218 ASN HD21 H 0.209800 0.000000 0.000000 1.100000 1.100000 1219 ASN HD22 H 0.209800 0.000000 0.000000 1.100000 1.100000 1220 ASN HA H1 0.052400 0.000000 0.000000 1.100000 1.100000 1221 ASN HB2 HC 0.039850 0.000000 0.000000 1.100000 1.100000 1222 ASN HB3 HC 0.039850 0.000000 0.000000 1.100000 1.100000 1223 ALA N N -0.207850 -0.071900 0.284750 1.400000 1.400000 1224 ALA CA CT 0.016850 0.058000 0.283950 1.548000 1.548000 1225 ALA C C 0.298650 0.298650 0.000800 1.548000 1.548000 1226 ALA O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1227 ALA CB CT -0.091250 -0.000800 0.057200 1.548000 1.548000 1228 ALA H H 0.135950 0.000000 0.000000 1.100000 1.100000 1229 ALA HA H1 0.041150 0.000000 0.000000 1.100000 1.100000 1230 ALA HB1 HC 0.030150 0.000000 0.000000 1.100000 1.100000 1231 ALA HB2 HC 0.030150 0.000000 0.000000 1.100000 1.100000 1232 ALA HB3 HC 0.030150 0.000000 0.000000 1.100000 1.100000 1233 VAL N N -0.207850 -0.071900 0.231450 1.400000 1.400000 1234 VAL CA CT -0.043750 0.004700 0.365850 1.548000 1.548000 1235 VAL C C 0.298650 0.298650 -0.017200 1.548000 1.548000 1236 VAL O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1237 VAL CB CT 0.149250 0.134400 0.057200 1.548000 1.548000 1238 VAL CG1 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1239 VAL CG2 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1240 VAL H H 0.135950 0.000000 0.000000 1.100000 1.100000 1241 VAL HA H1 0.048450 0.000000 0.000000 1.100000 1.100000 1242 VAL HB HC -0.014850 0.000000 0.000000 1.100000 1.100000 1243 VAL HG11 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1244 VAL HG12 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1245 VAL HG13 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1246 VAL HG21 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1247 VAL HG22 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1248 VAL HG23 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1249 ARG N N -0.173950 -0.036600 0.208200 1.400000 1.400000 1250 ARG CA CT -0.131850 -0.053850 0.308950 1.548000 1.548000 1251 ARG C C 0.367050 0.367050 -0.053400 1.548000 1.548000 1252 ARG O O -0.294700 -0.294700 0.072350 1.348000 1.348000 1253 ARG CB CT -0.000350 0.032350 0.026500 1.548000 1.548000 1254 ARG CG CT 0.019500 0.048000 0.173350 1.548000 1.548000 1255 ARG CD CT 0.024300 0.093000 0.049050 1.548000 1.548000 1256 ARG NE N2 -0.264750 -0.091950 0.404850 1.400000 1.400000 1257 ARG CZ CA 0.403800 0.403800 0.344750 1.548000 1.548000 1258 ARG NH1 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 1259 ARG NH2 N2 -0.431350 0.016450 0.420250 1.400000 1.400000 1260 ARG H H 0.137350 0.000000 0.000000 1.100000 1.100000 1261 ARG HE H 0.172800 0.000000 0.000000 1.100000 1.100000 1262 ARG HH11 H 0.223900 0.000000 0.000000 1.100000 1.100000 1263 ARG HH12 H 0.223900 0.000000 0.000000 1.100000 1.100000 1264 ARG HH21 H 0.223900 0.000000 0.000000 1.100000 1.100000 1265 ARG HH22 H 0.223900 0.000000 0.000000 1.100000 1.100000 1266 ARG HA H1 0.078000 0.000000 0.000000 1.100000 1.100000 1267 ARG HB2 HC 0.016350 0.000000 0.000000 1.100000 1.100000 1268 ARG HB3 HC 0.016350 0.000000 0.000000 1.100000 1.100000 1269 ARG HG2 HC 0.014250 0.000000 0.000000 1.100000 1.100000 1270 ARG HG3 HC 0.014250 0.000000 0.000000 1.100000 1.100000 1271 ARG HD2 H1 0.034350 0.000000 0.000000 1.100000 1.100000 1272 ARG HD3 H1 0.034350 0.000000 0.000000 1.100000 1.100000 1273 LEU N N -0.207850 -0.071900 0.315350 1.400000 1.400000 1274 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 1275 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 1276 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1277 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 1278 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 1279 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 1280 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 1281 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 1282 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 1283 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 1284 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 1285 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 1286 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1287 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1288 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1289 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1290 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1291 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1292 LEU N N -0.207850 -0.071900 0.246950 1.400000 1.400000 1293 LEU CA CT -0.025900 0.020200 0.237550 1.548000 1.548000 1294 LEU C C 0.298650 0.298650 -0.037000 1.548000 1.548000 1295 LEU O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1296 LEU CB CT -0.055100 -0.009400 0.169300 1.548000 1.548000 1297 LEU CG CT 0.176550 0.158500 0.037000 1.548000 1.548000 1298 LEU CD1 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 1299 LEU CD2 CT -0.206050 -0.056050 0.102450 1.548000 1.548000 1300 LEU H H 0.135950 0.000000 0.000000 1.100000 1.100000 1301 LEU HA H1 0.046100 0.000000 0.000000 1.100000 1.100000 1302 LEU HB2 HC 0.022850 0.000000 0.000000 1.100000 1.100000 1303 LEU HB3 HC 0.022850 0.000000 0.000000 1.100000 1.100000 1304 LEU HG HC -0.018050 0.000000 0.000000 1.100000 1.100000 1305 LEU HD11 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1306 LEU HD12 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1307 LEU HD13 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1308 LEU HD21 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1309 LEU HD22 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1310 LEU HD23 HC 0.050000 0.000000 0.000000 1.100000 1.100000 1311 VAL N N -0.207850 -0.071900 0.231450 1.400000 1.400000 1312 VAL CA CT -0.043750 0.004700 0.365850 1.548000 1.548000 1313 VAL C C 0.298650 0.298650 -0.052500 1.548000 1.548000 1314 VAL O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1315 VAL CB CT 0.149250 0.134400 0.057200 1.548000 1.548000 1316 VAL CG1 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1317 VAL CG2 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1318 VAL H H 0.135950 0.000000 0.000000 1.100000 1.100000 1319 VAL HA H1 0.048450 0.000000 0.000000 1.100000 1.100000 1320 VAL HB HC -0.014850 0.000000 0.000000 1.100000 1.100000 1321 VAL HG11 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1322 VAL HG12 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1323 VAL HG13 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1324 VAL HG21 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1325 VAL HG22 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1326 VAL HG23 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1327 VAL N N -0.207850 -0.071900 0.231450 1.400000 1.400000 1328 VAL CA CT -0.043750 0.004700 0.365850 1.548000 1.548000 1329 VAL C C 0.298650 0.298650 -0.091950 1.548000 1.548000 1330 VAL O O -0.283950 -0.283950 0.014700 1.348000 1.348000 1331 VAL CB CT 0.149250 0.134400 0.057200 1.548000 1.548000 1332 VAL CG1 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1333 VAL CG2 CT -0.159600 -0.040950 0.093450 1.548000 1.548000 1334 VAL H H 0.135950 0.000000 0.000000 1.100000 1.100000 1335 VAL HA H1 0.048450 0.000000 0.000000 1.100000 1.100000 1336 VAL HB HC -0.014850 0.000000 0.000000 1.100000 1.100000 1337 VAL HG11 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1338 VAL HG12 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1339 VAL HG13 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1340 VAL HG21 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1341 VAL HG22 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1342 VAL HG23 HC 0.039550 0.000000 0.000000 1.100000 1.100000 1343 ASP N N -0.258150 -0.111350 0.250350 1.400000 1.400000 1344 ASP CA CT 0.019050 0.063050 0.192650 1.548000 1.548000 1345 ASP C C 0.268300 0.268300 -0.087000 1.548000 1.548000 1346 ASP O O -0.290950 -0.290950 -0.022650 1.348000 1.348000 1347 ASP CB CT -0.015150 -0.027350 0.435400 1.548000 1.548000 1348 ASP CG C 0.399700 0.399700 -0.429050 1.548000 1.548000 1349 ASP OD1 O2 -0.400700 -0.400700 -0.001000 1.348000 1.348000 1350 ASP OD2 O2 -0.400700 -0.400700 -0.001000 1.348000 1.348000 1351 ASP H H 0.146800 0.000000 0.000000 1.100000 1.100000 1352 ASP HA H1 0.044000 0.000000 0.000000 1.100000 1.100000 1353 ASP HB2 HC -0.006100 0.000000 0.000000 1.100000 1.100000 1354 ASP HB3 HC -0.006100 0.000000 0.000000 1.100000 1.100000 1355 PRO N N -0.127400 -0.127400 0.208350 1.400000 1.400000 1356 PRO CA CT -0.013300 0.018750 0.207950 1.548000 1.548000 1357 PRO C C 0.294800 0.294800 -0.080700 1.548000 1.548000 1358 PRO O O -0.287400 -0.287400 0.007400 1.348000 1.348000 1359 PRO CB CT -0.003500 0.021800 0.071300 1.548000 1.548000 1360 PRO CG CT 0.009450 0.030750 0.101250 1.548000 1.548000 1361 PRO CD CT 0.009600 0.048700 -0.047950 1.548000 1.548000 1362 PRO HA H1 0.032050 0.000000 0.000000 1.100000 1.100000 1363 PRO HB2 HC 0.012650 0.000000 0.000000 1.100000 1.100000 1364 PRO HB3 HC 0.012650 0.000000 0.000000 1.100000 1.100000 1365 PRO HG2 HC 0.010650 0.000000 0.000000 1.100000 1.100000 1366 PRO HG3 HC 0.010650 0.000000 0.000000 1.100000 1.100000 1367 PRO HD2 H1 0.019550 0.000000 0.000000 1.100000 1.100000 1368 PRO HD3 H1 0.019550 0.000000 0.000000 1.100000 1.100000 1369 GLU N N -0.259600 -0.106850 0.154950 1.400000 1.400000 1370 GLU CA CT -0.102950 -0.033000 0.226900 1.548000 1.548000 1371 GLU C C 0.371000 0.371000 -0.455000 1.548000 1.548000 1372 GLU O O2 -0.396500 -0.396500 -0.025500 1.348000 1.348000 1373 GLU CB CT 0.003550 -0.004250 -0.058300 1.548000 1.548000 1374 GLU CG CT 0.033750 -0.021050 0.383850 1.548000 1.548000 1375 GLU CD C 0.409150 0.409150 -0.433900 1.548000 1.548000 1376 GLU OE1 O2 -0.411000 -0.411000 -0.001850 1.348000 1.348000 1377 GLU OE2 O2 -0.411000 -0.411000 -0.001850 1.348000 1.348000 1378 GLU H H 0.152750 0.000000 0.000000 1.100000 1.100000 1379 GLU HA H1 0.069950 0.000000 0.000000 1.100000 1.100000 1380 GLU OXT O2 -0.396500 -0.396500 -0.025500 1.348000 1.348000 1381 GLU HB2 HC -0.003900 0.000000 0.000000 1.100000 1.100000 1382 GLU HB3 HC -0.003900 0.000000 0.000000 1.100000 1.100000 1383 GLU HG2 HC -0.027400 0.000000 0.000000 1.100000 1.100000 1384 GLU HG3 HC -0.027400 0.000000 0.000000 1.100000 1.100000 total system charges (+/-) for PB -0.6360 86.1021 -86.7381 cavity_surften = 0.0054 cavity_offset = 0.9200 SAS Surface: surface dots generated: 366 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- Amber topology and parameter file for the molecule set complex_dall begin time read from input coords = 0.000 ps Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NB-update: residue-based nb list 565096 NB-update: atom-based nb list 124843 ======== Setting up Grid Parameters ======== Using bounding box for grid setup Bounding Box Center: 33.500 26.000 79.000 Xmin, Xmax, Xmax-Xmin: -88.216 154.893 243.109 Ymin, Ymax, Ymax-Ymin: -57.787 109.680 167.467 Zmin, Zmax, Zmax-Zmin: -29.063 187.356 216.419 beginning box center at level 1 33.500 26.000 79.000 beginning box center at level 2 33.500 26.000 79.000 Grid dimension at level 1 183 127 163 Grid origin corrected at level 1 -334.500 -230.000 -249.000 Grid dimension at level 2 501 349 447 Grid origin corrected at level 2 -92.000 -61.500 -33.000 PB bomb in pb_setgrd(): Allocation aborted 0 0 0 0 41 41 41 0 0 0 0 0 0 41 0 0 41 41 41 41 41 41 41 41 41 41 0 0 0 0