PSF 11 !NTITLE REMARKS original generated structure x-plor psf file REMARKS 7 patches were applied to the molecule. REMARKS topology parm14sb_all.rtf REMARKS segment A { first NILE; last CTHR; auto angles dihedrals } REMARKS defaultpatch CTHR A:242 REMARKS defaultpatch NILE A:16 REMARKS patch DISU A:42 A:58 REMARKS patch DISU A:50 A:111 REMARKS patch DISU A:136 A:201 REMARKS patch DISU A:168 A:182 REMARKS patch DISU A:191 A:220 3826 !NATOM 1 A 16 ILE N N3 0.031100 14.0100 0 2 A 16 ILE HT1 H 0.232900 1.0080 0 3 A 16 ILE HT2 H 0.232900 1.0080 0 4 A 16 ILE HT3 H 0.232900 1.0080 0 5 A 16 ILE CA CX 0.025700 12.0100 0 6 A 16 ILE HA HP 0.103100 1.0080 0 7 A 16 ILE CB 3C 0.188500 12.0100 0 8 A 16 ILE HB HC 0.021300 1.0080 0 9 A 16 ILE CG2 CT -0.372000 12.0100 0 10 A 16 ILE HG21 HC 0.094700 1.0080 0 11 A 16 ILE HG22 HC 0.094700 1.0080 0 12 A 16 ILE HG23 HC 0.094700 1.0080 0 13 A 16 ILE CG1 2C -0.038700 12.0100 0 14 A 16 ILE HG11 HC 0.020100 1.0080 0 15 A 16 ILE HG12 HC 0.020100 1.0080 0 16 A 16 ILE CD CT -0.090800 12.0100 0 17 A 16 ILE HD1 HC 0.022600 1.0080 0 18 A 16 ILE HD2 HC 0.022600 1.0080 0 19 A 16 ILE HD3 HC 0.022600 1.0080 0 20 A 16 ILE C C 0.612300 12.0100 0 21 A 16 ILE O O -0.571300 16.0000 0 22 A 17 ILE N N -0.415700 14.0100 0 23 A 17 ILE HN H 0.271900 1.0080 0 24 A 17 ILE CA CX -0.059700 12.0100 0 25 A 17 ILE HA H1 0.086900 1.0080 0 26 A 17 ILE CB 3C 0.130300 12.0100 0 27 A 17 ILE HB HC 0.018700 1.0080 0 28 A 17 ILE CG2 CT -0.320400 12.0100 0 29 A 17 ILE HG21 HC 0.088200 1.0080 0 30 A 17 ILE HG22 HC 0.088200 1.0080 0 31 A 17 ILE HG23 HC 0.088200 1.0080 0 32 A 17 ILE CG1 2C -0.043000 12.0100 0 33 A 17 ILE HG11 HC 0.023600 1.0080 0 34 A 17 ILE HG12 HC 0.023600 1.0080 0 35 A 17 ILE CD CT -0.066000 12.0100 0 36 A 17 ILE HD1 HC 0.018600 1.0080 0 37 A 17 ILE HD2 HC 0.018600 1.0080 0 38 A 17 ILE HD3 HC 0.018600 1.0080 0 39 A 17 ILE C C 0.597300 12.0100 0 40 A 17 ILE O O -0.567900 16.0000 0 41 A 18 GLY N N -0.415700 14.0100 0 42 A 18 GLY HN H 0.271900 1.0080 0 43 A 18 GLY CA CX -0.025200 12.0100 0 44 A 18 GLY HA1 H1 0.069800 1.0080 0 45 A 18 GLY HA2 H1 0.069800 1.0080 0 46 A 18 GLY C C 0.597300 12.0100 0 47 A 18 GLY O O -0.567900 16.0000 0 48 A 19 GLY N N -0.415700 14.0100 0 49 A 19 GLY HN H 0.271900 1.0080 0 50 A 19 GLY CA CX -0.025200 12.0100 0 51 A 19 GLY HA1 H1 0.069800 1.0080 0 52 A 19 GLY HA2 H1 0.069800 1.0080 0 53 A 19 GLY C C 0.597300 12.0100 0 54 A 19 GLY O O -0.567900 16.0000 0 55 A 20 GLU N N -0.516300 14.0100 0 56 A 20 GLU HN H 0.293600 1.0080 0 57 A 20 GLU CA CX 0.039700 12.0100 0 58 A 20 GLU HA H1 0.110500 1.0080 0 59 A 20 GLU CB 2C 0.056000 12.0100 0 60 A 20 GLU HB1 HC -0.017300 1.0080 0 61 A 20 GLU HB2 HC -0.017300 1.0080 0 62 A 20 GLU CG 2C 0.013600 12.0100 0 63 A 20 GLU HG1 HC -0.042500 1.0080 0 64 A 20 GLU HG2 HC -0.042500 1.0080 0 65 A 20 GLU CD CO 0.805400 12.0100 0 66 A 20 GLU OE1 O2 -0.818800 16.0000 0 67 A 20 GLU OE2 O2 -0.818800 16.0000 0 68 A 20 GLU C C 0.536600 12.0100 0 69 A 20 GLU O O -0.581900 16.0000 0 70 A 21 PHE N N -0.415700 14.0100 0 71 A 21 PHE HN H 0.271900 1.0080 0 72 A 21 PHE CA CX -0.002400 12.0100 0 73 A 21 PHE HA H1 0.097800 1.0080 0 74 A 21 PHE CB CT -0.034300 12.0100 0 75 A 21 PHE HB1 HC 0.029500 1.0080 0 76 A 21 PHE HB2 HC 0.029500 1.0080 0 77 A 21 PHE CG CA 0.011800 12.0100 0 78 A 21 PHE CD1 CA -0.125600 12.0100 0 79 A 21 PHE HD1 HA 0.133000 1.0080 0 80 A 21 PHE CE1 CA -0.170400 12.0100 0 81 A 21 PHE HE1 HA 0.143000 1.0080 0 82 A 21 PHE CZ CA -0.107200 12.0100 0 83 A 21 PHE HZ HA 0.129700 1.0080 0 84 A 21 PHE CE2 CA -0.170400 12.0100 0 85 A 21 PHE HE2 HA 0.143000 1.0080 0 86 A 21 PHE CD2 CA -0.125600 12.0100 0 87 A 21 PHE HD2 HA 0.133000 1.0080 0 88 A 21 PHE C C 0.597300 12.0100 0 89 A 21 PHE O O -0.567900 16.0000 0 90 A 22 THR N N -0.415700 14.0100 0 91 A 22 THR HN H 0.271900 1.0080 0 92 A 22 THR CA CX -0.038900 12.0100 0 93 A 22 THR HA H1 0.100700 1.0080 0 94 A 22 THR CB 3C 0.365400 12.0100 0 95 A 22 THR HB H1 0.004300 1.0080 0 96 A 22 THR CG2 CT -0.243800 12.0100 0 97 A 22 THR HG21 HC 0.064200 1.0080 0 98 A 22 THR HG22 HC 0.064200 1.0080 0 99 A 22 THR HG23 HC 0.064200 1.0080 0 100 A 22 THR OG1 OH -0.676100 16.0000 0 101 A 22 THR HG1 HO 0.410200 1.0080 0 102 A 22 THR C C 0.597300 12.0100 0 103 A 22 THR O O -0.567900 16.0000 0 104 A 23 THR N N -0.415700 14.0100 0 105 A 23 THR HN H 0.271900 1.0080 0 106 A 23 THR CA CX -0.038900 12.0100 0 107 A 23 THR HA H1 0.100700 1.0080 0 108 A 23 THR CB 3C 0.365400 12.0100 0 109 A 23 THR HB H1 0.004300 1.0080 0 110 A 23 THR CG2 CT -0.243800 12.0100 0 111 A 23 THR HG21 HC 0.064200 1.0080 0 112 A 23 THR HG22 HC 0.064200 1.0080 0 113 A 23 THR HG23 HC 0.064200 1.0080 0 114 A 23 THR OG1 OH -0.676100 16.0000 0 115 A 23 THR HG1 HO 0.410200 1.0080 0 116 A 23 THR C C 0.597300 12.0100 0 117 A 23 THR O O -0.567900 16.0000 0 118 A 24 ILE N N -0.415700 14.0100 0 119 A 24 ILE HN H 0.271900 1.0080 0 120 A 24 ILE CA CX -0.059700 12.0100 0 121 A 24 ILE HA H1 0.086900 1.0080 0 122 A 24 ILE CB 3C 0.130300 12.0100 0 123 A 24 ILE HB HC 0.018700 1.0080 0 124 A 24 ILE CG2 CT -0.320400 12.0100 0 125 A 24 ILE HG21 HC 0.088200 1.0080 0 126 A 24 ILE HG22 HC 0.088200 1.0080 0 127 A 24 ILE HG23 HC 0.088200 1.0080 0 128 A 24 ILE CG1 2C -0.043000 12.0100 0 129 A 24 ILE HG11 HC 0.023600 1.0080 0 130 A 24 ILE HG12 HC 0.023600 1.0080 0 131 A 24 ILE CD CT -0.066000 12.0100 0 132 A 24 ILE HD1 HC 0.018600 1.0080 0 133 A 24 ILE HD2 HC 0.018600 1.0080 0 134 A 24 ILE HD3 HC 0.018600 1.0080 0 135 A 24 ILE C C 0.597300 12.0100 0 136 A 24 ILE O O -0.567900 16.0000 0 137 A 25 GLU N N -0.516300 14.0100 0 138 A 25 GLU HN H 0.293600 1.0080 0 139 A 25 GLU CA CX 0.039700 12.0100 0 140 A 25 GLU HA H1 0.110500 1.0080 0 141 A 25 GLU CB 2C 0.056000 12.0100 0 142 A 25 GLU HB1 HC -0.017300 1.0080 0 143 A 25 GLU HB2 HC -0.017300 1.0080 0 144 A 25 GLU CG 2C 0.013600 12.0100 0 145 A 25 GLU HG1 HC -0.042500 1.0080 0 146 A 25 GLU HG2 HC -0.042500 1.0080 0 147 A 25 GLU CD CO 0.805400 12.0100 0 148 A 25 GLU OE1 O2 -0.818800 16.0000 0 149 A 25 GLU OE2 O2 -0.818800 16.0000 0 150 A 25 GLU C C 0.536600 12.0100 0 151 A 25 GLU O O -0.581900 16.0000 0 152 A 26 ASN N N -0.415700 14.0100 0 153 A 26 ASN HN H 0.271900 1.0080 0 154 A 26 ASN CA CX 0.014300 12.0100 0 155 A 26 ASN HA H1 0.104800 1.0080 0 156 A 26 ASN CB 2C -0.204100 12.0100 0 157 A 26 ASN HB1 HC 0.079700 1.0080 0 158 A 26 ASN HB2 HC 0.079700 1.0080 0 159 A 26 ASN CG C 0.713000 12.0100 0 160 A 26 ASN OD1 O -0.593100 16.0000 0 161 A 26 ASN ND2 N -0.919100 14.0100 0 162 A 26 ASN HD21 H 0.419600 1.0080 0 163 A 26 ASN HD22 H 0.419600 1.0080 0 164 A 26 ASN C C 0.597300 12.0100 0 165 A 26 ASN O O -0.567900 16.0000 0 166 A 27 GLN N N -0.415700 14.0100 0 167 A 27 GLN HN H 0.271900 1.0080 0 168 A 27 GLN CA CX -0.003100 12.0100 0 169 A 27 GLN HA H1 0.085000 1.0080 0 170 A 27 GLN CB 2C -0.003600 12.0100 0 171 A 27 GLN HB1 HC 0.017100 1.0080 0 172 A 27 GLN HB2 HC 0.017100 1.0080 0 173 A 27 GLN CG 2C -0.064500 12.0100 0 174 A 27 GLN HG1 HC 0.035200 1.0080 0 175 A 27 GLN HG2 HC 0.035200 1.0080 0 176 A 27 GLN CD C 0.695100 12.0100 0 177 A 27 GLN OE1 O -0.608600 16.0000 0 178 A 27 GLN NE2 N -0.940700 14.0100 0 179 A 27 GLN HE21 H 0.425100 1.0080 0 180 A 27 GLN HE22 H 0.425100 1.0080 0 181 A 27 GLN C C 0.597300 12.0100 0 182 A 27 GLN O O -0.567900 16.0000 0 183 A 28 PRO N N -0.254800 14.0100 0 184 A 28 PRO CD CT 0.019200 12.0100 0 185 A 28 PRO HD1 H1 0.039100 1.0080 0 186 A 28 PRO HD2 H1 0.039100 1.0080 0 187 A 28 PRO CG CT 0.018900 12.0100 0 188 A 28 PRO HG1 HC 0.021300 1.0080 0 189 A 28 PRO HG2 HC 0.021300 1.0080 0 190 A 28 PRO CB CT -0.007000 12.0100 0 191 A 28 PRO HB1 HC 0.025300 1.0080 0 192 A 28 PRO HB2 HC 0.025300 1.0080 0 193 A 28 PRO CA CX -0.026600 12.0100 0 194 A 28 PRO HA H1 0.064100 1.0080 0 195 A 28 PRO C C 0.589600 12.0100 0 196 A 28 PRO O O -0.574800 16.0000 0 197 A 29 TRP N N -0.415700 14.0100 0 198 A 29 TRP HN H 0.271900 1.0080 0 199 A 29 TRP CA CX -0.027500 12.0100 0 200 A 29 TRP HA H1 0.112300 1.0080 0 201 A 29 TRP CB CT -0.005000 12.0100 0 202 A 29 TRP HB1 HC 0.033900 1.0080 0 203 A 29 TRP HB2 HC 0.033900 1.0080 0 204 A 29 TRP CG CG -0.141500 12.0100 0 205 A 29 TRP CD1 CW -0.163800 12.0100 0 206 A 29 TRP HD1 H4 0.206200 1.0080 0 207 A 29 TRP NE1 NA -0.341800 14.0100 0 208 A 29 TRP HE1 H 0.341200 1.0080 0 209 A 29 TRP CE2 CN 0.138000 12.0100 0 210 A 29 TRP CZ2 CA -0.260100 12.0100 0 211 A 29 TRP HZ2 HA 0.157200 1.0080 0 212 A 29 TRP CH2 CA -0.113400 12.0100 0 213 A 29 TRP HH2 HA 0.141700 1.0080 0 214 A 29 TRP CZ3 CA -0.197200 12.0100 0 215 A 29 TRP HZ3 HA 0.144700 1.0080 0 216 A 29 TRP CE3 CA -0.238700 12.0100 0 217 A 29 TRP HE3 HA 0.170000 1.0080 0 218 A 29 TRP CD2 CB 0.124300 12.0100 0 219 A 29 TRP C C 0.597300 12.0100 0 220 A 29 TRP O O -0.567900 16.0000 0 221 A 30 PHE N N -0.415700 14.0100 0 222 A 30 PHE HN H 0.271900 1.0080 0 223 A 30 PHE CA CX -0.002400 12.0100 0 224 A 30 PHE HA H1 0.097800 1.0080 0 225 A 30 PHE CB CT -0.034300 12.0100 0 226 A 30 PHE HB1 HC 0.029500 1.0080 0 227 A 30 PHE HB2 HC 0.029500 1.0080 0 228 A 30 PHE CG CA 0.011800 12.0100 0 229 A 30 PHE CD1 CA -0.125600 12.0100 0 230 A 30 PHE HD1 HA 0.133000 1.0080 0 231 A 30 PHE CE1 CA -0.170400 12.0100 0 232 A 30 PHE HE1 HA 0.143000 1.0080 0 233 A 30 PHE CZ CA -0.107200 12.0100 0 234 A 30 PHE HZ HA 0.129700 1.0080 0 235 A 30 PHE CE2 CA -0.170400 12.0100 0 236 A 30 PHE HE2 HA 0.143000 1.0080 0 237 A 30 PHE CD2 CA -0.125600 12.0100 0 238 A 30 PHE HD2 HA 0.133000 1.0080 0 239 A 30 PHE C C 0.597300 12.0100 0 240 A 30 PHE O O -0.567900 16.0000 0 241 A 31 ALA N N -0.415700 14.0100 0 242 A 31 ALA HN H 0.271900 1.0080 0 243 A 31 ALA CA CX 0.033700 12.0100 0 244 A 31 ALA HA H1 0.082300 1.0080 0 245 A 31 ALA CB CT -0.182500 12.0100 0 246 A 31 ALA HB1 HC 0.060300 1.0080 0 247 A 31 ALA HB2 HC 0.060300 1.0080 0 248 A 31 ALA HB3 HC 0.060300 1.0080 0 249 A 31 ALA C C 0.597300 12.0100 0 250 A 31 ALA O O -0.567900 16.0000 0 251 A 32 ALA N N -0.415700 14.0100 0 252 A 32 ALA HN H 0.271900 1.0080 0 253 A 32 ALA CA CX 0.033700 12.0100 0 254 A 32 ALA HA H1 0.082300 1.0080 0 255 A 32 ALA CB CT -0.182500 12.0100 0 256 A 32 ALA HB1 HC 0.060300 1.0080 0 257 A 32 ALA HB2 HC 0.060300 1.0080 0 258 A 32 ALA HB3 HC 0.060300 1.0080 0 259 A 32 ALA C C 0.597300 12.0100 0 260 A 32 ALA O O -0.567900 16.0000 0 261 A 33 ILE N N -0.415700 14.0100 0 262 A 33 ILE HN H 0.271900 1.0080 0 263 A 33 ILE CA CX -0.059700 12.0100 0 264 A 33 ILE HA H1 0.086900 1.0080 0 265 A 33 ILE CB 3C 0.130300 12.0100 0 266 A 33 ILE HB HC 0.018700 1.0080 0 267 A 33 ILE CG2 CT -0.320400 12.0100 0 268 A 33 ILE HG21 HC 0.088200 1.0080 0 269 A 33 ILE HG22 HC 0.088200 1.0080 0 270 A 33 ILE HG23 HC 0.088200 1.0080 0 271 A 33 ILE CG1 2C -0.043000 12.0100 0 272 A 33 ILE HG11 HC 0.023600 1.0080 0 273 A 33 ILE HG12 HC 0.023600 1.0080 0 274 A 33 ILE CD CT -0.066000 12.0100 0 275 A 33 ILE HD1 HC 0.018600 1.0080 0 276 A 33 ILE HD2 HC 0.018600 1.0080 0 277 A 33 ILE HD3 HC 0.018600 1.0080 0 278 A 33 ILE C C 0.597300 12.0100 0 279 A 33 ILE O O -0.567900 16.0000 0 280 A 34 TYR N N -0.415700 14.0100 0 281 A 34 TYR HN H 0.271900 1.0080 0 282 A 34 TYR CA CX -0.001400 12.0100 0 283 A 34 TYR HA H1 0.087600 1.0080 0 284 A 34 TYR CB CT -0.015200 12.0100 0 285 A 34 TYR HB1 HC 0.029500 1.0080 0 286 A 34 TYR HB2 HC 0.029500 1.0080 0 287 A 34 TYR CG CA -0.001100 12.0100 0 288 A 34 TYR CD1 CA -0.190600 12.0100 0 289 A 34 TYR HD1 HA 0.169900 1.0080 0 290 A 34 TYR CE1 CA -0.234100 12.0100 0 291 A 34 TYR HE1 HA 0.165600 1.0080 0 292 A 34 TYR CZ C 0.322600 12.0100 0 293 A 34 TYR OH OH -0.557900 16.0000 0 294 A 34 TYR HH HO 0.399200 1.0080 0 295 A 34 TYR CE2 CA -0.234100 12.0100 0 296 A 34 TYR HE2 HA 0.165600 1.0080 0 297 A 34 TYR CD2 CA -0.190600 12.0100 0 298 A 34 TYR HD2 HA 0.169900 1.0080 0 299 A 34 TYR C C 0.597300 12.0100 0 300 A 34 TYR O O -0.567900 16.0000 0 301 A 35 ARG N N -0.347900 14.0100 0 302 A 35 ARG HN H 0.274700 1.0080 0 303 A 35 ARG CA CX -0.263700 12.0100 0 304 A 35 ARG HA H1 0.156000 1.0080 0 305 A 35 ARG CB C8 -0.000700 12.0100 0 306 A 35 ARG HB1 HC 0.032700 1.0080 0 307 A 35 ARG HB2 HC 0.032700 1.0080 0 308 A 35 ARG CG C8 0.039000 12.0100 0 309 A 35 ARG HG1 HC 0.028500 1.0080 0 310 A 35 ARG HG2 HC 0.028500 1.0080 0 311 A 35 ARG CD C8 0.048600 12.0100 0 312 A 35 ARG HD1 H1 0.068700 1.0080 0 313 A 35 ARG HD2 H1 0.068700 1.0080 0 314 A 35 ARG NE N2 -0.529500 14.0100 0 315 A 35 ARG HE H 0.345600 1.0080 0 316 A 35 ARG CZ CA 0.807600 12.0100 0 317 A 35 ARG NH1 N2 -0.862700 14.0100 0 318 A 35 ARG HH11 H 0.447800 1.0080 0 319 A 35 ARG HH12 H 0.447800 1.0080 0 320 A 35 ARG NH2 N2 -0.862700 14.0100 0 321 A 35 ARG HH21 H 0.447800 1.0080 0 322 A 35 ARG HH22 H 0.447800 1.0080 0 323 A 35 ARG C C 0.734100 12.0100 0 324 A 35 ARG O O -0.589400 16.0000 0 325 A 36 ARG N N -0.347900 14.0100 0 326 A 36 ARG HN H 0.274700 1.0080 0 327 A 36 ARG CA CX -0.263700 12.0100 0 328 A 36 ARG HA H1 0.156000