/usr/share/pdb2pqr/dat/PEOEPB.DAT is in pdb2pqr 2.1.1+dfsg-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 | # open issues:
# ASP/GLU with explicitly placed H
# LYS/TYR/CYS with one deleted H
# ALA
ALA CA 0.087 1.70
ALA CB -0.076 1.70
ALA HA 0.214 1.00
ALA HB1 0.063 1.00
ALA HB2 0.063 1.00
ALA HB3 0.063 1.00
ALA N -0.746 1.50
ALA HN 0.492 1.00
ALA C 0.155 1.70
ALA O -0.315 1.40
CALA CA 0.115 1.70
CALA CB -0.070 1.70
CALA HA 0.234 1.00
CALA HB1 0.064 1.00
CALA HB2 0.064 1.00
CALA HB3 0.064 1.00
CALA N -0.737 1.50
CALA HN 0.495 1.00
CALA C 0.147 1.70
CALA O -0.688 1.40
CALA OXT -0.688 1.40
NALA CA 0.008 1.70
NALA CB -0.117 1.70
NALA HA 0.127 1.00
NALA HB1 0.048 1.00
NALA HB2 0.048 1.00
NALA HB3 0.048 1.00
NALA N -0.628 1.50
NALA H1 0.569 1.00
NALA H2 0.569 1.00
NALA H3 0.569 1.00
NALA C 0.087 1.70
NALA O -0.328 1.40
# XXXXX
# ARG
ARG CA 0.092 1.70
ARG CB -0.062 1.70
ARG CG -0.086 1.70
ARG CD -0.041 1.70
ARG NE -0.515 1.50
ARG CZ 0.679 1.70
ARG NH1 -0.516 1.50
ARG NH2 -0.516 1.50
ARG HA 0.217 1.00
ARG HB1 0.077 1.00
ARG HB2 0.077 1.00
ARG HG1 0.063 1.00
ARG HG2 0.063 1.00
ARG HD1 0.108 1.00
ARG HD2 0.108 1.00
ARG HE 0.366 1.00
ARG HH11 0.324 1.00
ARG HH12 0.324 1.00
ARG HH21 0.324 1.00
ARG HH22 0.324 1.00
ARG N -0.745 1.50
ARG HN 0.493 1.00
ARG C 0.157 1.70
ARG O -0.315 1.40
CARG CA 0.120 1.70
CARG CB -0.056 1.70
CARG CG -0.085 1.70
CARG CD -0.041 1.70
CARG NE -0.515 1.50
CARG CZ 0.679 1.70
CARG NH1 -0.516 1.50
CARG NH2 -0.516 1.50
CARG HA 0.238 1.00
CARG HB1 0.079 1.00
CARG HB2 0.079 1.00
CARG HG1 0.063 1.00
CARG HG2 0.063 1.00
CARG HD1 0.108 1.00
CARG HD2 0.108 1.00
CARG HE 0.366 1.00
CARG HH11 0.324 1.00
CARG HH12 0.324 1.00
CARG HH21 0.324 1.00
CARG HH22 0.324 1.00
CARG N -0.737 1.50
CARG HN 0.495 1.00
CARG C 0.148 1.70
CARG O -0.688 1.40
CARG OXT -0.688 1.40
NARG CA 0.012 1.70
NARG CB -0.104 1.70
NARG CG -0.093 1.70
NARG CD -0.042 1.70
NARG NE -0.515 1.50
NARG CZ 0.679 1.70
NARG NH1 -0.516 1.50
NARG NH2 -0.516 1.50
NARG HA 0.130 1.00
NARG HB1 0.062 1.00
NARG HB2 0.062 1.00
NARG HG1 0.062 1.00
NARG HG2 0.062 1.00
NARG HD1 0.108 1.00
NARG HD2 0.108 1.00
NARG HE 0.366 1.00
NARG HH11 0.324 1.00
NARG HH12 0.324 1.00
NARG HH21 0.324 1.00
NARG HH22 0.324 1.00
NARG N -0.629 1.50
NARG H1 0.569 1.00
NARG H2 0.569 1.00
NARG H3 0.569 1.00
NARG C 0.089 1.70
NARG O -0.328 1.40
ASN CA 0.108 1.70
ASN CB 0.019 1.70
ASN CG 0.039 1.70
ASN ND2 -0.744 1.50
ASN OD1 -0.336 1.40
ASN HA 0.224 1.00
ASN HB1 0.129 1.00
ASN HB2 0.129 1.00
ASN HD21 0.417 1.00
ASN HD22 0.417 1.00
ASN N -0.740 1.50
ASN HN 0.493 1.00
ASN C 0.160 1.70
ASN O -0.315 1.40
CASN CA 0.136 1.70
CASN CB 0.026 1.70
CASN CG 0.040 1.70
CASN ND2 -0.744 1.50
CASN OD1 -0.336 1.40
CASN HA 0.244 1.00
CASN HB1 0.131 1.00
CASN HB2 0.131 1.00
CASN HD21 0.417 1.00
CASN HD22 0.417 1.00
CASN N -0.733 1.50
CASN HN 0.496 1.00
CASN C 0.151 1.70
CASN O -0.688 1.40
CASN OXT -0.688 1.40
NASN CA 0.030 1.70
NASN CB -0.019 1.70
NASN CG 0.031 1.70
NASN ND2 -0.744 1.50
NASN OD1 -0.337 1.40
NASN HA 0.136 1.00
NASN HB1 0.111 1.00
NASN HB2 0.111 1.00
NASN HD21 0.417 1.00
NASN HD22 0.417 1.00
NASN N -0.629 1.50
NASN H1 0.570 1.00
NASN H2 0.570 1.00
NASN H3 0.570 1.00
NASN C 0.093 1.70
NASN O -0.327 1.40
# ASP - charged!
ASP CA 0.114 1.70
ASP CB 0.054 1.70
ASP CG 0.113 1.70
ASP OD1 -0.697 1.40
ASP OD2 -0.697 1.40
ASP HA 0.225 1.00
ASP HB1 0.145 1.00
ASP HB2 0.145 1.00
ASP N -0.741 1.50
ASP HN 0.493 1.00
ASP C 0.161 1.70
ASP O -0.315 1.40
CASP CA 0.142 1.70
CASP CB 0.060 1.70
CASP CG 0.114 1.70
CASP OD1 -0.697 1.40
CASP OD2 -0.697 1.40
CASP HA 0.246 1.00
CASP HB1 0.147 1.00
CASP HB2 0.147 1.00
CASP N -0.734 1.50
CASP HN 0.496 1.00
CASP C 0.152 1.70
CASP O -0.688 1.40
CASP OXT -0.688 1.40
NASP CA 0.036 1.70
NASP CB 0.016 1.70
NASP CG 0.105 1.70
NASP OD1 -0.698 1.40
NASP OD2 -0.698 1.40
NASP HA 0.137 1.00
NASP HB1 0.127 1.00
NASP HB2 0.127 1.00
NASP N -0.628 1.50
NASP H1 0.570 1.00
NASP H2 0.570 1.00
NASP H3 0.570 1.00
NASP C 0.093 1.70
NASP O -0.327 1.40
#
ASH CA 0.112 1.70
ASH CB 0.041 1.70
ASH CG 0.135 1.70
ASH OD1 -0.299 1.40
ASH OD2 -0.556 1.40
ASH HA 0.224 1.00
ASH HB1 0.137 1.00
ASH HB2 0.137 1.00
ASH HD2 0.470 1.00
ASH N -0.740 1.50
ASH HN 0.493 1.00
ASH C 0.161 1.70
ASH O -0.315 1.40
CASH CA 0.139 1.70
CASH CB 0.048 1.70
CASH CG 0.136 1.70
CASH OD1 -0.299 1.40
CASH OD2 -0.555 1.40
CASH HA 0.245 1.00
CASH HB1 0.139 1.00
CASH HB2 0.139 1.00
CASH HD2 0.470 1.00
CASH N -0.734 1.50
CASH HN 0.496 1.00
CASH C 0.152 1.70
CASH O -0.688 1.40
CASH OXT -0.688 1.40
NASH CA 0.033 1.70
NASH CB 0.003 1.70
NASH CG 0.127 1.70
NASH OD1 -0.300 1.40
NASH OD2 -0.556 1.40
NASH HA 0.136 1.00
NASH HB1 0.119 1.00
NASH HB2 0.119 1.00
NASH HD2 0.470 1.00
NASH N -0.627 1.50
NASH H1 0.570 1.00
NASH H2 0.570 1.00
NASH H3 0.570 1.00
NASH C 0.093 1.70
NASH O -0.327 1.40
#
CYS CA 0.103 1.70
CYS CB -0.022 1.70
CYS SG -0.393 1.85
CYS HA 0.223 1.00
CYS HB1 0.115 1.00
CYS HB2 0.115 1.00
CYS HG 0.261 1.00
CYS N -0.740 1.50
CYS HN 0.493 1.00
CYS C 0.160 1.70
CYS O -0.315 1.40
CCYS CA 0.130 1.70
CCYS CB -0.015 1.70
CCYS SG -0.392 1.85
CCYS HA 0.244 1.00
CCYS HB1 0.117 1.00
CCYS HB2 0.117 1.00
CCYS HG 0.261 1.00
CCYS N -0.733 1.50
CCYS HN 0.496 1.00
CCYS C 0.151 1.70
CCYS O -0.688 1.40
CCYS OXT -0.688 1.40
NCYS CA 0.023 1.70
NCYS CB -0.061 1.70
NCYS SG -0.402 1.85
NCYS HA 0.135 1.00
NCYS HB1 0.099 1.00
NCYS HB2 0.099 1.00
NCYS HG 0.261 1.00
NCYS N -0.630 1.50
NCYS H1 0.570 1.00
NCYS H2 0.570 1.00
NCYS H3 0.570 1.00
NCYS C 0.093 1.70
NCYS O -0.327 1.40
# CYX
CYX N -0.740 1.50
CYX CA 0.110 1.70
CYX C 0.161 1.70
CYX O -0.315 1.40
CYX CB 0.022 1.70
CYX SG -0.228 1.85
CYX HN 0.493 1.00
CYX HA 0.225 1.00
CYX HB1 0.136 1.00
CYX HB2 0.136 1.00
CCYX N -0.733 1.50
CCYX CA 0.138 1.70
CCYX C 0.152 1.70
CCYX O -0.688 1.40
CCYX CB 0.028 1.70
CCYX SG -0.227 1.85
CCYX OXT -0.688 1.40
CCYX H 0.496 1.00
CCYX HA 0.246 1.00
CCYX HB1 0.138 1.00
CCYX HB2 0.138 1.00
NCYX N -0.628 1.50
NCYX CA 0.031 1.70
NCYX C 0.094 1.70
NCYX O -0.327 1.40
NCYX CB -0.016 1.70
NCYX SG -0.237 1.85
NCYX H2 0.570 1.00
NCYX H3 0.570 1.00
NCYX HA 0.137 1.00
NCYX HB1 0.118 1.00
NCYX HB2 0.118 1.00
NCYX H1 0.570 1.00
GLN CA 0.094 1.70
GLN CB -0.049 1.70
GLN CG -0.015 1.70
GLN CD 0.030 1.70
GLN NE2 -0.745 1.50
GLN OE1 -0.337 1.40
GLN HA 0.218 1.00
GLN HB1 0.082 1.00
GLN HB2 0.082 1.00
GLN HG1 0.108 1.00
GLN HG2 0.108 1.00
GLN HE21 0.417 1.00
GLN HE22 0.417 1.00
GLN N -0.745 1.50
GLN HN 0.493 1.00
GLN C 0.157 1.70
GLN O -0.315 1.40
CGLN CA 0.122 1.70
CGLN CB -0.043 1.70
CGLN CG -0.014 1.70
CGLN CD 0.030 1.70
CGLN NE2 -0.745 1.50
CGLN OE1 -0.337 1.40
CGLN HA 0.238 1.00
CGLN HB1 0.084 1.00
CGLN HB2 0.084 1.00
CGLN HG1 0.108 1.00
CGLN HG2 0.108 1.00
CGLN HE21 0.417 1.00
CGLN HE22 0.417 1.00
CGLN N -0.736 1.50
CGLN HN 0.495 1.00
CGLN C 0.148 1.70
CGLN O -0.688 1.40
CGLN OXT -0.688 1.40
NGLN CA 0.014 1.70
NGLN CB -0.089 1.70
NGLN CG -0.022 1.70
NGLN CD 0.029 1.70
NGLN NE2 -0.745 1.50
NGLN OE1 -0.337 1.40
NGLN HA 0.130 1.00
NGLN HB1 0.066 1.00
NGLN HB2 0.066 1.00
NGLN HG1 0.107 1.00
NGLN HG2 0.107 1.00
NGLN HE21 0.417 1.00
NGLN HE22 0.417 1.00
NGLN N -0.629 1.50
NGLN H1 0.569 1.00
NGLN H2 0.569 1.00
NGLN H3 0.569 1.00
NGLN C 0.090 1.70
NGLN O -0.328 1.40
GLU CA 0.094 1.70
GLU CB -0.044 1.70
GLU CG 0.020 1.70
GLU CD 0.104 1.70
GLU OE1 -0.698 1.40
GLU OE2 -0.698 1.40
GLU HA 0.218 1.00
GLU HB1 0.083 1.00
GLU HB2 0.083 1.00
GLU HG1 0.124 1.00
GLU HG2 0.124 1.00
GLU N -0.745 1.50
GLU HN 0.493 1.00
GLU C 0.157 1.70
GLU O -0.315 1.40
CGLU CA 0.122 1.70
CGLU CB -0.037 1.70
CGLU CG 0.020 1.70
CGLU CD 0.104 1.70
CGLU OE1 -0.698 1.40
CGLU OE2 -0.698 1.40
CGLU HA 0.238 1.00
CGLU HB1 0.085 1.00
CGLU HB2 0.085 1.00
CGLU HG1 0.124 1.00
CGLU HG2 0.124 1.00
CGLU N -0.736 1.50
CGLU HN 0.495 1.00
CGLU C 0.148 1.70
CGLU O -0.688 1.40
CGLU OXT -0.688 1.40
NGLU CA 0.015 1.70
NGLU CB -0.084 1.70
NGLU CG 0.013 1.70
NGLU CD 0.103 1.70
NGLU OE1 -0.698 1.40
NGLU OE2 -0.698 1.40
NGLU HA 0.131 1.00
NGLU HB1 0.067 1.00
NGLU HB2 0.067 1.00
NGLU HG1 0.122 1.00
NGLU HG2 0.122 1.00
NGLU N -0.629 1.50
NGLU H1 0.569 1.00
NGLU H2 0.569 1.00
NGLU H3 0.569 1.00
NGLU C 0.090 1.70
NGLU O -0.328 1.40
GLH CA 0.094 1.70
GLH CB -0.046 1.70
GLH CG 0.007 1.70
GLH CD 0.126 1.70
GLH OE1 -0.556 1.40
GLH OE2 -0.301 1.40
GLH HA 0.218 1.00
GLH HB1 0.083 1.00
GLH HB2 0.083 1.00
GLH HG1 0.116 1.00
GLH HG2 0.116 1.00
GLH HE1 0.470 1.00
GLH N -0.745 1.50
GLH HN 0.493 1.00
GLH C 0.157 1.70
GLH O -0.315 1.40
CGLH CA 0.122 1.70
CGLH CB -0.040 1.70
CGLH CG 0.008 1.70
CGLH CD 0.126 1.70
CGLH OE1 -0.556 1.40
CGLH OE2 -0.301 1.40
CGLH HA 0.238 1.00
CGLH HB1 0.085 1.00
CGLH HB2 0.085 1.00
CGLH HG1 0.116 1.00
CGLH HG2 0.116 1.00
CGLH HE1 0.470 1.00
CGLH N -0.736 1.50
CGLH HN 0.495 1.00
CGLH C 0.148 1.70
CGLH O -0.688 1.40
CGLH OXT -0.688 1.40
NGLH CA 0.015 1.70
NGLH CB -0.086 1.70
NGLH CG 0.000 1.70
NGLH CD 0.125 1.70
NGLH OE1 -0.556 1.40
NGLH OE2 -0.301 1.40
NGLH HA 0.130 1.00
NGLH HB1 0.066 1.00
NGLH HB2 0.066 1.00
NGLH HG1 0.115 1.00
NGLH HG2 0.115 1.00
NGLH HE1 0.470 1.00
NGLH N -0.628 1.50
NGLH H1 0.569 1.00
NGLH H2 0.569 1.00
NGLH H3 0.569 1.00
NGLH C 0.090 1.70
NGLH O -0.328 1.40
#
GLY CA 0.066 1.70
GLY HA1 0.186 1.00
GLY HA2 0.186 1.00
GLY N -0.750 1.50
GLY HN 0.488 1.00
GLY C 0.143 1.70
GLY O -0.319 1.40
CGLY CA 0.091 1.70
CGLY HA1 0.205 1.00
CGLY HA2 0.205 1.00
CGLY N -0.746 1.50
CGLY HN1 0.490 1.00
CGLY C 0.135 1.70
CGLY O -0.690 1.40
CGLY OXT -0.690 1.40
NGLY CA -0.005 1.70
NGLY HA1 0.102 1.00
NGLY HA2 0.102 1.00
NGLY N -0.632 1.50
NGLY H1 0.564 1.00
NGLY H2 0.564 1.00
NGLY H3 0.564 1.00
NGLY C 0.073 1.70
NGLY O -0.332 1.40
HID CA 0.104 1.70
HID CB -0.003 1.70
HID CG -0.085 1.70
HID CD2 -0.065 1.70
HID ND1 -0.531 1.50
HID CE1 -0.054 1.70
HID NE2 -0.422 1.50
HID HA 0.222 1.00
HID HB1 0.117 1.00
HID HB2 0.117 1.00
HID HD1 0.379 1.00
HID HD2 0.299 1.00
HID HE1 0.326 1.00
HID N -0.742 1.50
HID HN 0.493 1.00
HID C 0.160 1.70
HID O -0.315 1.40
CHID CA 0.132 1.70
CHID CB 0.003 1.70
CHID CG -0.084 1.70
CHID CD2 -0.065 1.70
CHID ND1 -0.530 1.50
CHID CE1 -0.054 1.70
CHID NE2 -0.422 1.50
CHID HA 0.243 1.00
CHID HB1 0.119 1.00
CHID HB2 0.119 1.00
CHID HD1 0.379 1.00
CHID HD2 0.299 1.00
CHID HE1 0.326 1.00
CHID N -0.735 1.50
CHID HN 0.495 1.00
CHID C 0.151 1.70
CHID O -0.688 1.40
CHID OXT -0.688 1.40
NHID CA 0.026 1.70
NHID CB -0.042 1.70
NHID CG -0.094 1.70
NHID CD2 -0.066 1.70
NHID ND1 -0.531 1.50
NHID CE1 -0.054 1.70
NHID NE2 -0.423 1.50
NHID HA 0.135 1.00
NHID HB1 0.099 1.00
NHID HB2 0.099 1.00
NHID HD1 0.379 1.00
NHID HD2 0.299 1.00
NHID HE1 0.326 1.00
NHID N -0.628 1.50
NHID H1 0.570 1.00
NHID H2 0.570 1.00
NHID H3 0.570 1.00
NHID C 0.092 1.70
NHID O -0.327 1.40
HIE CA 0.106 1.70
HIE CB 0.008 1.70
HIE CG -0.026 1.70
HIE CD2 -0.115 1.70
HIE ND1 -0.406 1.50
HIE CE1 -0.052 1.70
HIE NE2 -0.538 1.50
HIE HA 0.222 1.00
HIE HB1 0.120 1.00
HIE HB2 0.120 1.00
HIE HD2 0.267 1.00
HIE HE1 0.327 1.00
HIE HE2 0.370 1.00
HIE N -0.741 1.50
HIE HN 0.493 1.00
HIE C 0.160 1.70
HIE O -0.315 1.40
CHIE CA 0.134 1.70
CHIE CB 0.015 1.70
CHIE CG -0.025 1.70
CHIE CD2 -0.115 1.70
CHIE ND1 -0.406 1.50
CHIE CE1 -0.052 1.70
CHIE NE2 -0.538 1.50
CHIE HA 0.243 1.00
CHIE HB1 0.122 1.00
CHIE HB2 0.122 1.00
CHIE HD2 0.267 1.00
CHIE HE1 0.327 1.00
CHIE HE2 0.370 1.00
CHIE N -0.734 1.50
CHIE HN 0.495 1.00
CHIE C 0.151 1.70
CHIE O -0.688 1.40
CHIE OXT -0.688 1.40
NHIE CA 0.027 1.70
NHIE CB -0.030 1.70
NHIE CG -0.034 1.70
NHIE CD2 -0.115 1.70
NHIE ND1 -0.406 1.50
NHIE CE1 -0.052 1.70
NHIE NE2 -0.538 1.50
NHIE HA 0.135 1.00
NHIE HB1 0.102 1.00
NHIE HB2 0.102 1.00
NHIE HD2 0.267 1.00
NHIE HE1 0.327 1.00
NHIE HE2 0.370 1.00
NHIE N -0.630 1.50
NHIE H1 0.570 1.00
NHIE H2 0.570 1.00
NHIE H3 0.570 1.00
NHIE C 0.092 1.70
NHIE O -0.327 1.40
HIP CA 0.105 1.70
HIP CB 0.003 1.70
HIP CG -0.034 1.70
HIP CD2 -0.068 1.70
HIP ND1 -0.327 1.50
HIP CE1 -0.010 1.70
HIP NE2 -0.337 1.50
HIP HA 0.222 1.00
HIP HB1 0.118 1.00
HIP HB2 0.118 1.00
HIP HD1 0.506 1.00
HIP HD2 0.283 1.00
HIP HE1 0.327 1.00
HIP HE2 0.497 1.00
HIP N -0.741 1.50
HIP HN 0.493 1.00
HIP C 0.160 1.70
HIP O -0.315 1.40
CHIP CA 0.133 1.70
CHIP CB 0.009 1.70
CHIP CG -0.033 1.70
CHIP CD2 -0.068 1.70
CHIP ND1 -0.327 1.50
CHIP CE1 -0.010 1.70
CHIP NE2 -0.337 1.50
CHIP HA 0.243 1.00
CHIP HB1 0.120 1.00
CHIP HB2 0.120 1.00
CHIP HD1 0.506 1.00
CHIP HD2 0.283 1.00
CHIP HE1 0.327 1.00
CHIP HE2 0.497 1.00
CHIP N -0.733 1.50
CHIP HN 0.495 1.00
CHIP C 0.151 1.70
CHIP O -0.688 1.40
CHIP OXT -0.688 1.40
NHIP CA 0.026 1.70
NHIP CB -0.036 1.70
NHIP CG -0.042 1.70
NHIP CD2 -0.068 1.70
NHIP ND1 -0.328 1.50
NHIP CE1 -0.010 1.70
NHIP NE2 -0.337 1.50
NHIP HA 0.135 1.00
NHIP HB1 0.100 1.00
NHIP HB2 0.100 1.00
NHIP HD1 0.506 1.00
NHIP HD2 0.283 1.00
NHIP HE1 0.327 1.00
NHIP HE2 0.497 1.00
NHIP N -0.628 1.50
NHIP H1 0.570 1.00
NHIP H2 0.570 1.00
NHIP H3 0.570 1.00
NHIP C 0.092 1.70
NHIP O -0.327 1.40
ILE CA 0.095 1.70
ILE CB -0.056 1.70
ILE CG1 -0.099 1.70
ILE CG2 -0.104 1.70
ILE CD1 -0.113 1.70
ILE HA 0.220 1.00
ILE HB 0.090 1.00
ILE HG12 0.055 1.00
ILE HG13 0.055 1.00
ILE HG21 0.046 1.00
ILE HG22 0.046 1.00
ILE HG23 0.046 1.00
ILE HD11 0.042 1.00
ILE HD12 0.042 1.00
ILE HD13 0.042 1.00
ILE N -0.743 1.50
ILE HN 0.493 1.00
ILE C 0.158 1.70
ILE O -0.315 1.40
NILE CA 0.015 1.70
NILE CB -0.102 1.70
NILE CG1 -0.106 1.70
NILE CG2 -0.110 1.70
NILE CD1 -0.113 1.70
NILE HA 0.132 1.00
NILE HB 0.075 1.00
NILE HG12 0.054 1.00
NILE HG13 0.054 1.00
NILE HG21 0.045 1.00
NILE HG22 0.045 1.00
NILE HG23 0.045 1.00
NILE HD11 0.042 1.00
NILE HD12 0.042 1.00
NILE HD13 0.042 1.00
NILE N -0.634 1.50
NILE H1 0.570 1.00
NILE H2 0.570 1.00
NILE H3 0.570 1.00
NILE C 0.091 1.70
NILE O -0.327 1.40
CILE CA 0.130 1.70
CILE CB -0.047 1.70
CILE CG1 -0.098 1.70
CILE CG2 -0.103 1.70
CILE CD1 -0.113 1.70
CILE HA 0.249 1.00
CILE HB 0.094 1.00
CILE HG12 0.055 1.00
CILE HG13 0.055 1.00
CILE HG21 0.046 1.00
CILE HG22 0.046 1.00
CILE HG23 0.046 1.00
CILE HD11 0.042 1.00
CILE HD12 0.042 1.00
CILE HD13 0.042 1.00
CILE N -0.803 1.50
CILE HN 0.539 1.00
CILE C 0.152 1.70
CILE O -0.687 1.40
CILE OXT -0.687 1.40
LEU CA 0.092 1.70
LEU CB -0.063 1.70
LEU CG -0.097 1.70
LEU CD1 -0.111 1.70
LEU CD2 -0.111 1.70
LEU HA 0.217 1.00
LEU HB1 0.078 1.00
LEU HB2 0.078 1.00
LEU HG 0.065 1.00
LEU HD11 0.043 1.00
LEU HD12 0.043 1.00
LEU HD13 0.043 1.00
LEU HD21 0.043 1.00
LEU HD22 0.043 1.00
LEU HD23 0.043 1.00
LEU N -0.741 1.50
LEU HN 0.493 1.00
LEU C 0.157 1.70
LEU O -0.315 1.40
CLEU CA 0.120 1.70
CLEU CB -0.057 1.70
CLEU CG -0.096 1.70
CLEU CD1 -0.111 1.70
CLEU CD2 -0.111 1.70
CLEU HA 0.238 1.00
CLEU HB1 0.080 1.00
CLEU HB2 0.080 1.00
CLEU HG 0.065 1.00
CLEU HD11 0.043 1.00
CLEU HD12 0.043 1.00
CLEU HD13 0.043 1.00
CLEU HD21 0.043 1.00
CLEU HD22 0.043 1.00
CLEU HD23 0.043 1.00
CLEU N -0.733 1.50
CLEU HN 0.495 1.00
CLEU C 0.148 1.70
CLEU O -0.688 1.40
CLEU OXT -0.688 1.40
NLEU CA 0.012 1.70
NLEU CB -0.105 1.70
NLEU CG -0.105 1.70
NLEU CD1 -0.111 1.70
NLEU CD2 -0.111 1.70
NLEU HA 0.130 1.00
NLEU HB1 0.063 1.00
NLEU HB2 0.063 1.00
NLEU HG 0.065 1.00
NLEU HD11 0.043 1.00
NLEU HD12 0.043 1.00
NLEU HD13 0.043 1.00
NLEU HD21 0.043 1.00
NLEU HD22 0.043 1.00
NLEU HD23 0.043 1.00
NLEU N -0.627 1.50
NLEU H1 0.569 1.00
NLEU H2 0.569 1.00
NLEU H3 0.569 1.00
NLEU C 0.089 1.70
NLEU O -0.328 1.40
LYS CA 0.091 1.70
LYS CB -0.065 1.70
LYS CG -0.103 1.70
LYS CD -0.137 1.70
LYS CE -0.106 1.70
LYS NZ -0.640 1.50
LYS HA 0.217 1.00
LYS HB1 0.076 1.00
LYS HB2 0.076 1.00
LYS HG1 0.055 1.00
LYS HG2 0.055 1.00
LYS HD1 0.052 1.00
LYS HD2 0.052 1.00
LYS HE1 0.056 1.00
LYS HE2 0.056 1.00
LYS HZ1 0.557 1.00
LYS HZ2 0.557 1.00
LYS HZ3 0.557 1.00
LYS N -0.741 1.50
LYS HN 0.493 1.00
LYS C 0.157 1.70
LYS O -0.315 1.40
CLYS CA 0.120 1.70
CLYS CB -0.058 1.70
CLYS CG -0.102 1.70
CLYS CD -0.136 1.70
CLYS CE -0.106 1.70
CLYS NZ -0.640 1.50
CLYS HA 0.238 1.00
CLYS HB1 0.078 1.00
CLYS HB2 0.078 1.00
CLYS HG1 0.055 1.00
CLYS HG2 0.055 1.00
CLYS HD1 0.052 1.00
CLYS HD2 0.052 1.00
CLYS HE1 0.056 1.00
CLYS HE2 0.056 1.00
CLYS HZ1 0.557 1.00
CLYS HZ2 0.557 1.00
CLYS HZ3 0.557 1.00
CLYS N -0.736 1.50
CLYS HN 0.495 1.00
CLYS C 0.148 1.70
CLYS O -0.688 1.40
CLYS OXT -0.688 1.40
NLYS CA 0.012 1.70
NLYS CB -0.107 1.70
NLYS CG -0.111 1.70
NLYS CD -0.137 1.70
NLYS CE -0.106 1.70
NLYS NZ -0.640 1.50
NLYS HA 0.130 1.00
NLYS HB1 0.061 1.00
NLYS HB2 0.061 1.00
NLYS HG1 0.054 1.00
NLYS HG2 0.054 1.00
NLYS HD1 0.052 1.00
NLYS HD2 0.052 1.00
NLYS HE1 0.056 1.00
NLYS HE2 0.056 1.00
NLYS HZ1 0.557 1.00
NLYS HZ2 0.557 1.00
NLYS HZ3 0.557 1.00
NLYS N -0.626 1.50
NLYS H1 0.569 1.00
NLYS H2 0.569 1.00
NLYS H3 0.569 1.00
NLYS C 0.089 1.70
NLYS O -0.328 1.40
MET CA 0.094 1.70
MET CB -0.052 1.70
MET CG -0.042 1.70
MET SD -0.380 1.85
MET CE -0.061 1.70
MET HA 0.218 1.00
MET HB1 0.083 1.00
MET HB2 0.083 1.00
MET HG1 0.104 1.00
MET HG2 0.104 1.00
MET HE1 0.086 1.00
MET HE2 0.086 1.00
MET HE3 0.086 1.00
MET N -0.744 1.50
MET HN 0.493 1.00
MET C 0.157 1.70
MET O -0.315 1.40
CMET CA 0.122 1.70
CMET CB -0.045 1.70
CMET CG -0.041 1.70
CMET SD -0.380 1.85
CMET CE -0.061 1.70
CMET HA 0.238 1.00
CMET HB1 0.085 1.00
CMET HB2 0.085 1.00
CMET HG1 0.105 1.00
CMET HG2 0.105 1.00
CMET HE1 0.086 1.00
CMET HE2 0.086 1.00
CMET HE3 0.086 1.00
CMET N -0.738 1.50
CMET HN 0.495 1.00
CMET C 0.148 1.70
CMET O -0.688 1.40
CMET OXT -0.688 1.40
NMET CA 0.014 1.70
NMET CB -0.092 1.70
NMET CG -0.049 1.70
NMET SD -0.381 1.85
NMET CE -0.061 1.70
NMET HA 0.131 1.00
NMET HB1 0.066 1.00
NMET HB2 0.066 1.00
NMET HG1 0.103 1.00
NMET HG2 0.103 1.00
NMET HE1 0.086 1.00
NMET HE2 0.086 1.00
NMET HE3 0.086 1.00
NMET N -0.627 1.50
NMET H1 0.569 1.00
NMET H2 0.569 1.00
NMET H3 0.569 1.00
NMET C 0.090 1.70
NMET O -0.328 1.40
PHE CA 0.097 1.70
PHE CB -0.038 1.70
PHE CG -0.099 1.70
PHE CD1 -0.121 1.70
PHE CD2 -0.121 1.70
PHE CE1 -0.130 1.70
PHE CE2 -0.130 1.70
PHE CZ -0.132 1.70
PHE HA 0.219 1.00
PHE HB1 0.094 1.00
PHE HB2 0.094 1.00
PHE HD1 0.138 1.00
PHE HD2 0.138 1.00
PHE HE1 0.133 1.00
PHE HE2 0.133 1.00
PHE HZ 0.132 1.00
PHE N -0.743 1.50
PHE HN 0.493 1.00
PHE C 0.158 1.70
PHE O -0.315 1.40
CPHE CA 0.125 1.70
CPHE CB -0.032 1.70
CPHE CG -0.098 1.70
CPHE CD1 -0.121 1.70
CPHE CD2 -0.121 1.70
CPHE CE1 -0.130 1.70
CPHE CE2 -0.130 1.70
CPHE CZ -0.132 1.70
CPHE HA 0.240 1.00
CPHE HB1 0.096 1.00
CPHE HB2 0.096 1.00
CPHE HD1 0.138 1.00
CPHE HD2 0.138 1.00
CPHE HE1 0.133 1.00
CPHE HE2 0.133 1.00
CPHE HZ 0.132 1.00
CPHE N -0.735 1.50
CPHE HN 0.495 1.00
CPHE C 0.149 1.70
CPHE O -0.688 1.40
CPHE OXT -0.688 1.40
NPHE CA 0.018 1.70
NPHE CB -0.078 1.70
NPHE CG -0.108 1.70
NPHE CD1 -0.121 1.70
NPHE CD2 -0.121 1.70
NPHE CE1 -0.130 1.70
NPHE CE2 -0.130 1.70
NPHE CZ -0.132 1.70
NPHE HA 0.132 1.00
NPHE HB1 0.077 1.00
NPHE HB2 0.077 1.00
NPHE HD1 0.138 1.00
NPHE HD2 0.138 1.00
NPHE HE1 0.133 1.00
NPHE HE2 0.133 1.00
NPHE HZ 0.132 1.00
NPHE N -0.628 1.50
NPHE H1 0.569 1.00
NPHE H2 0.569 1.00
NPHE H3 0.569 1.00
NPHE C 0.090 1.70
NPHE O -0.327 1.40
PRO CA 0.119 1.70
PRO CB -0.049 1.70
PRO CG -0.069 1.70
PRO CD 0.000 1.70
PRO HA 0.253 1.00
PRO HB1 0.082 1.00
PRO HB2 0.082 1.00
PRO HG1 0.073 1.00
PRO HG2 0.073 1.00
PRO HD1 0.169 1.00
PRO HD2 0.169 1.00
PRO N -0.764 1.50
PRO C 0.174 1.70
PRO O -0.312 1.40
CPRO CA 0.146 1.70
CPRO CB -0.043 1.70
CPRO CG -0.068 1.70
CPRO CD 0.002 1.70
CPRO HA 0.274 1.00
CPRO HB1 0.084 1.00
CPRO HB2 0.084 1.00
CPRO HG1 0.073 1.00
CPRO HG2 0.073 1.00
CPRO HD1 0.170 1.00
CPRO HD2 0.170 1.00
CPRO N -0.757 1.50
CPRO C 0.164 1.70
CPRO O -0.686 1.40
CPRO OXT -0.686 1.40
NPRO CA 0.172 1.70
NPRO CB -0.054 1.70
NPRO CG -0.074 1.70
NPRO CD 0.051 1.70
NPRO HA 0.230 1.00
NPRO HB1 0.078 1.00
NPRO HB2 0.078 1.00
NPRO HG1 0.068 1.00
NPRO HG2 0.068 1.00
NPRO HD1 0.151 1.00
NPRO HD2 0.151 1.00
NPRO N -0.434 1.50
NPRO HN 0.666 1.00
NPRO C 0.164 1.70
NPRO O -0.315 1.40
SER CA 0.108 1.70
SER CB -0.007 1.70
SER OG -0.633 1.40
SER HA 0.229 1.00
SER HB1 0.142 1.00
SER HB2 0.142 1.00
SER HG 0.414 1.00
SER N -0.738 1.50
SER HN 0.494 1.00
SER C 0.163 1.70
SER O -0.314 1.40
CSER CA 0.136 1.70
CSER CB -0.000 1.70
CSER OG -0.632 1.40
CSER HA 0.250 1.00
CSER HB1 0.144 1.00
CSER HB2 0.144 1.00
CSER HG 0.415 1.00
CSER N -0.734 1.50
CSER HN 0.497 1.00
CSER C 0.154 1.70
CSER O -0.687 1.40
CSER OXT -0.687 1.40
NSER CA 0.028 1.70
NSER CB -0.048 1.70
NSER OG -0.640 1.40
NSER HA 0.140 1.00
NSER HB1 0.126 1.00
NSER HB2 0.126 1.00
NSER HG 0.413 1.00
NSER N -0.628 1.50
NSER H1 0.571 1.00
NSER H2 0.571 1.00
NSER H3 0.571 1.00
NSER C 0.096 1.70
NSER O -0.326 1.40
THR CA 0.114 1.70
THR CB 0.007 1.70
THR CG2 -0.089 1.70
THR OG1 -0.627 1.40
THR HA 0.233 1.00
THR HB 0.166 1.00
THR HG1 0.418 1.00
THR HG21 0.057 1.00
THR HG22 0.057 1.00
THR HG23 0.057 1.00
THR N -0.739 1.50
THR HN 0.495 1.00
THR C 0.165 1.70
THR O -0.314 1.40
CTHR CA 0.142 1.70
CTHR CB 0.014 1.70
CTHR CG2 -0.088 1.70
CTHR OG1 -0.626 1.40
CTHR HA 0.254 1.00
CTHR HB 0.168 1.00
CTHR HG1 0.418 1.00
CTHR HG21 0.057 1.00
CTHR HG22 0.057 1.00
CTHR HG23 0.057 1.00
CTHR N -0.731 1.50
CTHR HN 0.497 1.00
CTHR C 0.155 1.70
CTHR O -0.687 1.40
CTHR OXT -0.687 1.40
NTHR CA 0.034 1.70
NTHR CB -0.038 1.70
NTHR CG2 -0.095 1.70
NTHR OG1 -0.635 1.40
NTHR HA 0.143 1.00
NTHR HB 0.149 1.00
NTHR HG1 0.416 1.00
NTHR HG21 0.056 1.00
NTHR HG22 0.056 1.00
NTHR HG23 0.056 1.00
NTHR N -0.627 1.50
NTHR H1 0.571 1.00
NTHR H2 0.571 1.00
NTHR H3 0.571 1.00
NTHR C 0.098 1.70
NTHR O -0.326 1.40
TRP CA 0.101 1.70
TRP CB -0.018 1.70
TRP CG -0.144 1.70
TRP CD1 -0.154 1.70
TRP CD2 -0.001 1.70
TRP CE2 0.008 1.70
TRP CE3 -0.099 1.70
TRP NE1 -0.553 1.50
TRP CZ2 -0.090 1.70
TRP CZ3 -0.126 1.70
TRP CH2 -0.124 1.70
TRP HA 0.221 1.00
TRP HB1 0.108 1.00
TRP HB2 0.108 1.00
TRP HD1 0.249 1.00
TRP HE1 0.352 1.00
TRP HE3 0.145 1.00
TRP HZ2 0.152 1.00
TRP HZ3 0.133 1.00
TRP HH2 0.134 1.00
TRP N -0.739 1.50
TRP HN 0.493 1.00
TRP C 0.159 1.70
TRP O -0.315 1.40
CTRP CA 0.129 1.70
CTRP CB -0.011 1.70
CTRP CG -0.143 1.70
CTRP CD1 -0.154 1.70
CTRP CD2 -0.001 1.70
CTRP CE2 0.008 1.70
CTRP CE3 -0.099 1.70
CTRP NE1 -0.553 1.50
CTRP CZ2 -0.090 1.70
CTRP CZ3 -0.126 1.70
CTRP CH2 -0.124 1.70
CTRP HA 0.242 1.00
CTRP HB1 0.110 1.00
CTRP HB2 0.110 1.00
CTRP HD1 0.249 1.00
CTRP HE1 0.352 1.00
CTRP HE3 0.145 1.00
CTRP HZ2 0.152 1.00
CTRP HZ3 0.133 1.00
CTRP HH2 0.134 1.00
CTRP N -0.732 1.50
CTRP HN 0.495 1.00
CTRP C 0.150 1.70
CTRP O -0.688 1.40
CTRP OXT -0.688 1.40
NTRP CA 0.022 1.70
NTRP CB -0.057 1.70
NTRP CG -0.152 1.70
NTRP CD1 -0.155 1.70
NTRP CD2 -0.001 1.70
NTRP CE2 0.008 1.70
NTRP CE3 -0.099 1.70
NTRP NE1 -0.553 1.50
NTRP CZ2 -0.090 1.70
NTRP CZ3 -0.126 1.70
NTRP CH2 -0.124 1.70
NTRP HA 0.134 1.00
NTRP HB1 0.091 1.00
NTRP HB2 0.091 1.00
NTRP HD1 0.249 1.00
NTRP HE1 0.352 1.00
NTRP HE3 0.145 1.00
NTRP HZ2 0.152 1.00
NTRP HZ3 0.133 1.00
NTRP HH2 0.134 1.00
NTRP N -0.629 1.50
NTRP H1 0.570 1.00
NTRP H2 0.570 1.00
NTRP H3 0.570 1.00
NTRP C 0.092 1.70
NTRP O -0.327 1.40
TYR CA 0.097 1.70
TYR CB -0.038 1.70
TYR CG -0.097 1.70
TYR CD1 -0.111 1.70
TYR CD2 -0.111 1.70
TYR CE1 -0.085 1.70
TYR CE2 -0.085 1.70
TYR CZ 0.001 1.70
TYR OH -0.601 1.40
TYR HA 0.219 1.00
TYR HB1 0.094 1.00
TYR HB2 0.094 1.00
TYR HD1 0.140 1.00
TYR HD2 0.140 1.00
TYR HE1 0.156 1.00
TYR HE2 0.156 1.00
TYR HH 0.436 1.00
TYR N -0.741 1.50
TYR HN 0.493 1.00
TYR C 0.158 1.70
TYR O -0.315 1.40
CTYR CA 0.125 1.70
CTYR CB -0.032 1.70
CTYR CG -0.096 1.70
CTYR CD1 -0.111 1.70
CTYR CD2 -0.111 1.70
CTYR CE1 -0.085 1.70
CTYR CE2 -0.085 1.70
CTYR CZ 0.001 1.70
CTYR OH -0.601 1.40
CTYR HA 0.240 1.00
CTYR HB1 0.096 1.00
CTYR HB2 0.096 1.00
CTYR HD1 0.140 1.00
CTYR HD2 0.140 1.00
CTYR HE1 0.156 1.00
CTYR HE2 0.156 1.00
CTYR HH 0.436 1.00
CTYR N -0.733 1.50
CTYR HN 0.495 1.00
CTYR C 0.149 1.70
CTYR O -0.688 1.70
CTYR OXT -0.688 1.40
NTYR CA 0.018 1.70
NTYR CB -0.078 1.70
NTYR CG -0.105 1.70
NTYR CD1 -0.112 1.70
NTYR CD2 -0.112 1.70
NTYR CE1 -0.085 1.70
NTYR CE2 -0.085 1.70
NTYR CZ 0.001 1.70
NTYR OH -0.601 1.40
NTYR HA 0.132 1.00
NTYR HB1 0.077 1.00
NTYR HB2 0.077 1.00
NTYR HD1 0.140 1.00
NTYR HD2 0.140 1.00
NTYR HE1 0.157 1.00
NTYR HE2 0.157 1.00
NTYR HH 0.436 1.00
NTYR N -0.627 1.50
NTYR H1 0.569 1.00
NTYR H2 0.569 1.00
NTYR H3 0.569 1.00
NTYR C 0.090 1.70
NTYR O -0.327 1.40
# VAL
VAL CA 0.094 1.70
VAL CB -0.059 1.70
VAL CG1 -0.104 1.70
VAL CG2 -0.104 1.70
VAL HA 0.219 1.00
VAL HB 0.088 1.00
VAL HG11 0.046 1.00
VAL HG12 0.046 1.00
VAL HG13 0.046 1.00
VAL HG21 0.046 1.00
VAL HG22 0.046 1.00
VAL HG23 0.046 1.00
VAL N -0.746 1.50
VAL HN 0.493 1.00
VAL C 0.158 1.70
VAL O -0.315 1.70
# 0.003
# CVAL
CVAL CA 0.122 1.70
CVAL CB -0.052 1.70
CVAL CG1 -0.104 1.70
CVAL CG2 -0.104 1.70
CVAL HA 0.240 1.00
CVAL HB 0.090 1.00
CVAL HG11 0.046 1.00
CVAL HG12 0.046 1.00
CVAL HG13 0.046 1.00
CVAL HG21 0.046 1.00
CVAL HG22 0.046 1.00
CVAL HG23 0.046 1.00
CVAL N -0.736 1.50
CVAL HN 0.495 1.00
CVAL C 0.149 1.70
CVAL O -0.688 1.70
CVAL OXT -0.688 1.40
# XXXXX
# NVAL
NVAL CA 0.014 1.70
NVAL CB -0.105 1.70
NVAL CG1 -0.111 1.70
NVAL CG2 -0.111 1.70
NVAL HA 0.132 1.00
NVAL HB 0.073 1.00
NVAL HG11 0.044 1.00
NVAL HG12 0.044 1.00
NVAL HG13 0.044 1.00
NVAL HG21 0.044 1.00
NVAL HG22 0.044 1.00
NVAL HG23 0.044 1.00
NVAL N -0.630 1.50
NVAL H1 0.570 1.00
NVAL H2 0.570 1.00
NVAL H3 0.570 1.00
NVAL C 0.091 1.70
NVAL O -0.327 1.40
# XXXXX
# WAT
WAT HW 0.310800 1.0500
WAT OW -0.621600 1.4000
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