!---------------------------------------------------------------------- ! read in the PSF file and initial structure !---------------------------------------------------------------------- structure !@ubi_atcun_nocu.psf PSF 19 !NTITLE REMARKS FILENAME="ubi_atcun_nocu.psf" REMARKS =============================================================== REMARKS structure 1 REMARKS =============================================================== REMARKS E-overall 333.53 REMARKS E-bonds 48.5953 1.126326E-02 REMARKS E-angles 137.419 0.637218 REMARKS E-impropers 35.4045 0.626624 REMARKS E-VDW 119.373 REMARKS E-dihedrals 3.78696 0.738429 REMARKS E-NOE 24.3724 1.260492E-02 REMARKS E-pmag 83.952 REMARKS =============================================================== REMARKS violations-noe 0 REMARKS violations-dihedrals 0 REMARKS =============================================================== REMARKS DATE:24-Nov-00 19:50:56 created by user: nikolai REMARKS VERSION:1.0 REMARKS DATE:06-Jan-03 17:58:22 created by user: clore 1218 !NATOM 1 -3 GLY N NH3 -0.100000 14.0070 0 2 -3 GLY HT1 HC 0.260000 1.00800 0 3 -3 GLY HT2 HC 0.260000 1.00800 0 4 -3 GLY HT3 HC 0.260000 1.00800 0 5 -3 GLY CA CT 0.220000 12.0110 0 6 -3 GLY HA1 HA 0.100000 1.00800 0 7 -3 GLY HA2 HA 0.100000 1.00800 0 8 -3 GLY C C 0.480000 12.0110 0 9 -3 GLY O O -0.480000 15.9990 0 10 -2 SER N NH1 -0.360000 14.0070 0 11 -2 SER HN H 0.260000 1.00800 0 12 -2 SER CA CT 0.000000E+00 12.0110 0 13 -2 SER HA HA 0.100000 1.00800 0 14 -2 SER CB CT 0.800000E-01 12.0110 0 15 -2 SER HB1 HA 0.100000 1.00800 0 16 -2 SER HB2 HA 0.100000 1.00800 0 17 -2 SER OG OH -0.680000 15.9990 0 18 -2 SER HG H 0.400000 1.00800 0 19 -2 SER C C 0.480000 12.0110 0 20 -2 SER O O -0.480000 15.9990 0 21 -1 HIS N NH1 -0.360000 14.0070 0 22 -1 HIS HN H 0.260000 1.00800 0 23 -1 HIS CA CT 0.000000E+00 12.0110 0 24 -1 HIS HA HA 0.100000 1.00800 0 25 -1 HIS CB CT -0.200000 12.0110 0 26 -1 HIS HB1 HA 0.100000 1.00800 0 27 -1 HIS HB2 HA 0.100000 1.00800 0 28 -1 HIS CG CC 0.500000E-01 12.0110 0 29 -1 HIS ND1 NA -0.400000 14.0070 0 30 -1 HIS HD1 H 0.400000 1.00800 0 31 -1 HIS CD2 CV -0.140000 12.0110 0 32 -1 HIS HD2 HA 0.140000 1.00800 0 33 -1 HIS CE1 CR -0.140000 12.0110 0 34 -1 HIS HE1 HA 0.140000 1.00800 0 35 -1 HIS NE2 NB -0.500000E-01 14.0070 0 36 -1 HIS HE2 H 0.350000 1.00800 0 37 -1 HIS C C 0.480000 12.0110 0 38 -1 HIS O O -0.480000 15.9990 0 39 0 GLY N NH1 -0.360000 14.0070 0 40 0 GLY HN H 0.260000 1.00800 0 41 0 GLY CA CT -0.100000 12.0110 0 42 0 GLY HA1 HA 0.100000 1.00800 0 43 0 GLY HA2 HA 0.100000 1.00800 0 44 0 GLY C C 0.480000 12.0110 0 45 0 GLY O O -0.480000 15.9990 0 46 1 MET N NH1 -0.360000 14.0070 0 47 1 MET HN H 0.260000 1.00800 0 48 1 MET CA CT 0.000000E+00 12.0110 0 49 1 MET HA HA 0.100000 1.00800 0 50 1 MET CB CT -0.200000 12.0110 0 51 1 MET HB1 HA 0.100000 1.00800 0 52 1 MET HB2 HA 0.100000 1.00800 0 53 1 MET CG CT -0.115000 12.0110 0 54 1 MET HG1 HA 0.100000 1.00800 0 55 1 MET HG2 HA 0.100000 1.00800 0 56 1 MET SD S -0.170000 32.0600 0 57 1 MET CE CT -0.215000 12.0110 0 58 1 MET HE1 HA 0.100000 1.00800 0 59 1 MET HE2 HA 0.100000 1.00800 0 60 1 MET HE3 HA 0.100000 1.00800 0 61 1 MET C C 0.480000 12.0110 0 62 1 MET O O -0.480000 15.9990 0 63 2 GLN N NH1 -0.360000 14.0070 0 64 2 GLN HN H 0.260000 1.00800 0 65 2 GLN CA CT 0.000000E+00 12.0110 0 66 2 GLN HA HA 0.100000 1.00800 0 67 2 GLN CB CT -0.200000 12.0110 0 68 2 GLN HB1 HA 0.100000 1.00800 0 69 2 GLN HB2 HA 0.100000 1.00800 0 70 2 GLN CG CT -0.200000 12.0110 0 71 2 GLN HG1 HA 0.100000 1.00800 0 72 2 GLN HG2 HA 0.100000 1.00800 0 73 2 GLN CD C 0.480000 12.0110 0 74 2 GLN OE1 O -0.480000 15.9990 0 75 2 GLN NE2 NH2 -0.520000 14.0070 0 76 2 GLN HE21 H 0.260000 1.00800 0 77 2 GLN HE22 H 0.260000 1.00800 0 78 2 GLN C C 0.480000 12.0110 0 79 2 GLN O O -0.480000 15.9990 0 80 3 ILE N NH1 -0.360000 14.0070 0 81 3 ILE HN H 0.260000 1.00800 0 82 3 ILE CA CT 0.000000E+00 12.0110 0 83 3 ILE HA HA 0.100000 1.00800 0 84 3 ILE CB CT -0.100000 12.0110 0 85 3 ILE HB HA 0.100000 1.00800 0 86 3 ILE CG1 CT -0.200000 12.0110 0 87 3 ILE HG11 HA 0.100000 1.00800 0 88 3 ILE HG12 HA 0.100000 1.00800 0 89 3 ILE CG2 CT -0.300000 12.0110 0 90 3 ILE HG21 HA 0.100000 1.00800 0 91 3 ILE HG22 HA 0.100000 1.00800 0 92 3 ILE HG23 HA 0.100000 1.00800 0 93 3 ILE CD1 CT -0.300000 12.0110 0 94 3 ILE HD11 HA 0.100000 1.00800 0 95 3 ILE HD12 HA 0.100000 1.00800 0 96 3 ILE HD13 HA 0.100000 1.00800 0 97 3 ILE C C 0.480000 12.0110 0 98 3 ILE O O -0.480000 15.9990 0 99 4 PHE N NH1 -0.360000 14.0070 0 100 4 PHE HN H 0.260000 1.00800 0 101 4 PHE CA CT 0.000000E+00 12.0110 0 102 4 PHE HA HA 0.100000 1.00800 0 103 4 PHE CB CT -0.160000 12.0110 0 104 4 PHE HB1 HA 0.100000 1.00800 0 105 4 PHE HB2 HA 0.100000 1.00800 0 106 4 PHE CG CA 0.300000E-01 12.0110 0 107 4 PHE CD1 CA -0.160000 12.0110 0 108 4 PHE HD1 HA 0.140000 1.00800 0 109 4 PHE CD2 CA -0.160000 12.0110 0 110 4 PHE HD2 HA 0.140000 1.00800 0 111 4 PHE CE1 CA -0.150000 12.0110 0 112 4 PHE HE1 HA 0.140000 1.00800 0 113 4 PHE CE2 CA -0.150000 12.0110 0 114 4 PHE HE2 HA 0.140000 1.00800 0 115 4 PHE CZ CA -0.150000 12.0110 0 116 4 PHE HZ HA 0.140000 1.00800 0 117 4 PHE C C 0.480000 12.0110 0 118 4 PHE O O -0.480000 15.9990 0 119 5 VAL N NH1 -0.360000 14.0070 0 120 5 VAL HN H 0.260000 1.00800 0 121 5 VAL CA CT 0.000000E+00 12.0110 0 122 5 VAL HA HA 0.100000 1.00800 0 123 5 VAL CB CT -0.100000 12.0110 0 124 5 VAL HB HA 0.100000 1.00800 0 125 5 VAL CG1 CT -0.300000 12.0110 0 126 5 VAL HG11 HA 0.100000 1.00800 0 127 5 VAL HG12 HA 0.100000 1.00800 0 128 5 VAL HG13 HA 0.100000 1.00800 0 129 5 VAL CG2 CT -0.300000 12.0110 0 130 5 VAL HG21 HA 0.100000 1.00800 0 131 5 VAL HG22 HA 0.100000 1.00800 0 132 5 VAL HG23 HA 0.100000 1.00800 0 133 5 VAL C C 0.480000 12.0110 0 134 5 VAL O O -0.480000 15.9990 0 135 6 LYS N NH1 -0.360000 14.0070 0 136 6 LYS HN H 0.260000 1.00800 0 137 6 LYS CA CT 0.000000E+00 12.0110 0 138 6 LYS HA HA 0.100000 1.00800 0 139 6 LYS CB CT -0.200000 12.0110 0 140 6 LYS HB1 HA 0.100000 1.00800 0 141 6 LYS HB2 HA 0.100000 1.00800 0 142 6 LYS CG CT -0.200000 12.0110 0 143 6 LYS HG1 HA 0.100000 1.00800 0 144 6 LYS HG2 HA 0.100000 1.00800 0 145 6 LYS CD CT -0.200000 12.0110 0 146 6 LYS HD1 HA 0.100000 1.00800 0 147 6 LYS HD2 HA 0.100000 1.00800 0 148 6 LYS CE CT 0.305000 12.0110 0 149 6 LYS HE1 HA 0.100000 1.00800 0 150 6 LYS HE2 HA 0.100000 1.00800 0 151 6 LYS NZ NH3 -0.810000 14.0070 0 152 6 LYS HZ1 HC 0.435000 1.00800 0 153 6 LYS HZ2 HC 0.435000 1.00800 0 154 6 LYS HZ3 HC 0.435000 1.00800 0 155 6 LYS C C 0.480000 12.0110 0 156 6 LYS O O -0.480000 15.9990 0 157 7 THR N NH1 -0.360000 14.0070 0 158 7 THR HN H 0.260000 1.00800 0 159 7 THR CA CT 0.000000E+00 12.0110 0 160 7 THR HA HA 0.100000 1.00800 0 161 7 THR CB CT 0.180000 12.0110 0 162 7 THR HB HA 0.100000 1.00800 0 163 7 THR OG1 OH -0.680000 15.9990 0 164 7 THR HG1 H 0.400000 1.00800 0 165 7 THR CG2 CT -0.300000 12.0110 0 166 7 THR HG21 HA 0.100000 1.00800 0 167 7 THR HG22 HA 0.100000 1.00800 0 168 7 THR HG23 HA 0.100000 1.00800 0 169 7 THR C C 0.480000 12.0110 0 170 7 THR O O -0.480000 15.9990 0 171 8 LEU N NH1 -0.360000 14.0070 0 172 8 LEU HN H 0.260000 1.00800 0 173 8 LEU CA CT 0.000000E+00 12.0110 0 174 8 LEU HA HA 0.100000 1.00800 0 175 8 LEU CB CT -0.200000 12.0110 0 176 8 LEU HB1 HA 0.100000 1.00800 0 177 8 LEU HB2 HA 0.100000 1.00800 0 178 8 LEU CG CT -0.100000 12.0110 0 179 8 LEU HG HA 0.100000 1.00800 0 180 8 LEU CD1 CT -0.300000 12.0110 0 181 8 LEU HD11 HA 0.100000 1.00800 0 182 8 LEU HD12 HA 0.100000 1.00800 0 183 8 LEU HD13 HA 0.100000 1.00800 0 184 8 LEU CD2 CT -0.300000 12.0110 0 185 8 LEU HD21 HA 0.100000 1.00800 0 186 8 LEU HD22 HA 0.100000 1.00800 0 187 8 LEU HD23 HA 0.100000 1.00800 0 188 8 LEU C C 0.480000 12.0110 0 189 8 LEU O O -0.480000 15.9990 0 190 9 THR N NH1 -0.360000 14.0070 0 191 9 THR HN H 0.260000 1.00800 0 192 9 THR CA CT 0.000000E+00 12.0110 0 193 9 THR HA HA 0.100000 1.00800 0 194 9 THR CB CT 0.180000 12.0110 0 195 9 THR HB HA 0.100000 1.00800 0 196 9 THR OG1 OH -0.680000 15.9990 0 197 9 THR HG1 H 0.400000 1.00800 0 198 9 THR CG2 CT -0.300000 12.0110 0 199 9 THR HG21 HA 0.100000 1.00800 0 200 9 THR HG22 HA 0.100000 1.00800 0 201 9 THR HG23 HA 0.100000 1.00800 0 202 9 THR C C 0.480000 12.0110 0 203 9 THR O O -0.480000 15.9990 0 204 10 GLY N NH1 -0.360000 14.0070 0 205 10 GLY HN H 0.260000 1.00800 0 206 10 GLY CA CT -0.100000 12.0110 0 207 10 GLY HA1 HA 0.100000 1.00800 0 208 10 GLY HA2 HA 0.100000 1.00800 0 209 10 GLY C C 0.480000 12.0110 0 210 10 GLY O O -0.480000 15.9990 0 211 11 LYS N NH1 -0.360000 14.0070 0 212 11 LYS HN H 0.260000 1.00800 0 213 11 LYS CA CT 0.000000E+00 12.0110 0 214 11 LYS HA HA 0.100000 1.00800 0 215 11 LYS CB CT -0.200000 12.0110 0 216 11 LYS HB1 HA 0.100000 1.00800 0 217 11 LYS HB2 HA 0.100000 1.00800 0 218 11 LYS CG CT -0.200000 12.0110 0 219 11 LYS HG1 HA 0.100000 1.00800 0 220 11 LYS HG2 HA 0.100000 1.00800 0 221 11 LYS CD CT -0.200000 12.0110 0 222 11 LYS HD1 HA 0.100000 1.00800 0 223 11 LYS HD2 HA 0.100000 1.00800 0 224 11 LYS CE CT 0.305000 12.0110 0 225 11 LYS HE1 HA 0.100000 1.00800 0 226 11 LYS HE2 HA 0.100000 1.00800 0 227 11 LYS NZ NH3 -0.810000 14.0070 0 228 11 LYS HZ1 HC 0.435000 1.00800 0 229 11 LYS HZ2 HC 0.435000 1.00800 0 230 11 LYS HZ3 HC 0.435000 1.00800 0 231 11 LYS C C 0.480000 12.0110 0 232 11 LYS O O -0.480000 15.9990 0 233 12 THR N NH1 -0.360000 14.0070 0 234 12 THR HN H 0.260000 1.00800 0 235 12 THR CA CT 0.000000E+00 12.0110 0 236 12 THR HA HA 0.100000 1.00800 0 237 12 THR CB CT 0.180000 12.0110 0 238 12 THR HB HA 0.100000 1.00800 0 239 12 THR OG1 OH -0.680000 15.9990 0 240 12 THR HG1 H 0.400000 1.00800 0 241 12 THR CG2 CT -0.300000 12.0110 0 242 12 THR HG21 HA 0.100000 1.00800 0 243 12 THR HG22 HA 0.100000 1.00800 0 244 12 THR HG23 HA 0.100000 1.00800 0 245 12 THR C C 0.480000 12.0110 0 246 12 THR O O -0.480000 15.9990 0 247 13 ILE N NH1 -0.360000 14.0070 0 248 13 ILE HN H 0.260000 1.00800 0 249 13 ILE CA CT 0.000000E+00 12.0110 0 250 13 ILE HA HA 0.100000 1.00800 0 251 13 ILE CB CT -0.100000 12.0110 0 252 13 ILE HB HA 0.100000 1.00800 0 253 13 ILE CG1 CT -0.200000 12.0110 0 254 13 ILE HG11 HA 0.100000 1.00800 0 255 13 ILE HG12 HA 0.100000 1.00800 0 256 13 ILE CG2 CT -0.300000 12.0110 0 257 13 ILE HG21 HA 0.100000 1.00800 0 258 13 ILE HG22 HA 0.100000 1.00800 0 259 13 ILE HG23 HA 0.100000 1.00800 0 260 13 ILE CD1 CT -0.300000 12.0110 0 261 13 ILE HD11 HA 0.100000 1.00800 0 262 13 ILE HD12 HA 0.100000 1.00800 0 263 13 ILE HD13 HA 0.100000 1.00800 0 264 13 ILE C C 0.480000 12.0110 0 265 13 ILE O O -0.480000 15.9990 0 266 14 THR N NH1 -0.360000 14.0070 0 267 14 THR HN H 0.260000 1.00800 0 268 14 THR CA CT 0.000000E+00 12.0110 0 269 14 THR HA HA 0.100000 1.00800 0 270 14 THR CB CT 0.180000 12.0110 0 271 14 THR HB HA 0.100000 1.00800 0 272 14 THR OG1 OH -0.680000 15.9990 0 273 14 THR HG1 H 0.400000 1.00800 0 274 14 THR CG2 CT -0.300000 12.0110 0 275 14 THR HG21 HA 0.100000 1.00800 0 276 14 THR HG22 HA 0.100000 1.00800 0 277 14 THR HG23 HA 0.100000 1.00800 0 278 14 THR C C 0.480000 12.0110 0 279 14 THR O O -0.480000 15.9990 0 280 15 LEU N NH1 -0.360000 14.0070 0 281 15 LEU HN H 0.260000 1.00800 0 282 15 LEU CA CT 0.000000E+00 12.0110 0 283 15 LEU HA HA 0.100000 1.00800 0 284 15 LEU CB CT -0.200000 12.0110 0 285 15 LEU HB1 HA 0.100000 1.00800 0 286 15 LEU HB2 HA 0.100000 1.00800 0 287 15 LEU CG CT -0.100000 12.0110 0 288 15 LEU HG HA 0.100000 1.00800 0 289 15 LEU CD1 CT -0.300000 12.0110 0 290 15 LEU HD11 HA 0.100000 1.00800 0 291 15 LEU HD12 HA 0.100000 1.00800 0 292 15 LEU HD13 HA 0.100000 1.00800 0 293 15 LEU CD2 CT -0.300000 12.0110 0 294 15 LEU HD21 HA 0.100000 1.00800 0 295 15 LEU HD22 HA 0.100000 1.00800 0 296 15 LEU HD23 HA 0.100000 1.00800 0 297 15 LEU C C 0.480000 12.0110 0 298 15 LEU O O -0.480000 15.9990 0 299 16 GLU N NH1 -0.360000 14.0070 0 300 16 GLU HN H 0.260000 1.00800 0 301 16 GLU CA CT 0.000000E+00 12.0110 0 302 16 GLU HA HA 0.100000 1.00800 0 303 16 GLU CB CT -0.200000 12.0110 0 304 16 GLU HB1 HA 0.100000 1.00800 0 305 16 GLU HB2 HA 0.100000 1.00800 0 306 16 GLU CG CT -0.450000 12.0110 0 307 16 GLU HG1 HA 0.100000 1.00800 0 308 16 GLU HG2 HA 0.100000 1.00800 0 309 16 GLU CD C 0.490000 12.0110 0 310 16 GLU OE1 OC -0.620000 15.9990 0 311 16 GLU OE2 OC -0.620000 15.9990 0 312 16 GLU C C 0.480000 12.0110 0 313 16 GLU O O -0.480000 15.9990 0 314 17 VAL N NH1 -0.360000 14.0070 0 315 17 VAL HN H 0.260000 1.00800 0 316 17 VAL CA CT 0.000000E+00 12.0110 0 317 17 VAL HA HA 0.100000 1.00800 0 318 17 VAL CB CT -0.100000 12.0110 0 319 17 VAL HB HA 0.100000 1.00800 0 320 17 VAL CG1 CT -0.300000 12.0110 0 321 17 VAL HG11 HA 0.100000 1.00800 0 322 17 VAL HG12 HA 0.100000 1.00800 0 323 17 VAL HG13 HA 0.100000 1.00800 0 324 17 VAL CG2 CT -0.300000 12.0110 0 325 17 VAL HG21 HA 0.100000 1.00800 0 326 17 VAL HG22 HA 0.100000 1.00800 0 327 17 VAL HG23 HA 0.100000 1.00800 0 328 17 VAL C C 0.480000 12.0110 0 329 17 VAL O O -0.480000 15.9990 0 330 18 GLU N NH1 -0.360000 14.0070 0 331 18 GLU HN H 0.260000 1.00800 0 332 18 GLU CA CT 0.000000E+00 12.0110 0 333 18 GLU HA HA 0.100000 1.00800 0 334 18 GLU CB CT -0.200000 12.0110 0 335 18 GLU HB1 HA 0.100000 1.00800 0 336 18 GLU HB2 HA 0.100000 1.00800 0 337 18 GLU CG CT -0.450000 12.0110 0 338 18 GLU HG1 HA 0.100000 1.00800 0 339 18 GLU HG2 HA 0.100000 1.00800 0 340 18 GLU CD C 0.490000 12.0110 0 341 18 GLU OE1 OC -0.620000 15.9990 0 342 18 GLU OE2 OC -0.620000 15.9990 0 343 18 GLU C C 0.480000 12.0110 0 344 18 GLU O O -0.480000 15.9990 0 345 19 PRO N N -0.360000 14.0070 0 346 19 PRO CA CT 0.000000E+00 12.0110 0 347 19 PRO HA HA 0.100000 1.00800 0 348 19 PRO CB CT -0.200000 12.0110 0 349 19 PRO HB1 HA 0.100000 1.00800 0 350 19 PRO HB2 HA 0.100000 1.00800 0 351 19 PRO CG CP -0.200000 12.0110 0 352 19 PRO HG1 HA 0.100000 1.00800 0 353 19 PRO HG2 HA 0.100000 1.00800 0 354 19 PRO CD CP 0.600000E-01 12.0110 0 355 19 PRO HD2 HA 0.100000 1.00800 0 356 19 PRO HD1 HA 0.100000 1.00800 0 357 19 PRO C C 0.480000 12.0110 0 358 19 PRO O O -0.480000 15.9990 0 359 20 SER N NH1 -0.360000 14.0070 0 360 20 SER HN H 0.260000 1.00800 0 361 20 SER CA CT 0.000000E+00 12.0110 0 362 20 SER HA HA 0.100000 1.00800 0 363 20 SER CB CT 0.800000E-01 12.0110 0 364 20 SER HB1 HA 0.100000 1.00800 0 365 20 SER HB2 HA 0.100000 1.00800 0 366 20 SER OG OH -0.680000 15.9990 0 367 20 SER HG H 0.400000 1.00800 0 368 20 SER C C 0.480000 12.0110 0 369 20 SER O O -0.480000 15.9990 0 370 21 ASP N NH1 -0.360000 14.0070 0 371 21 ASP HN H 0.260000 1.00800 0 372 21 ASP CA CT 0.000000E+00 12.0110 0 373 21 ASP HA HA 0.100000 1.00800 0 374 21 ASP CB CT -0.450000 12.0110 0 375 21 ASP HB1 HA 0.100000 1.00800 0 376 21 ASP HB2 HA 0.100000 1.00800 0 377 21 ASP CG C 0.490000 12.0110 0 378 21 ASP OD1 OC -0.620000 15.9990 0 379 21 ASP OD2 OC -0.620000 15.9990 0 380 21 ASP C C 0.480000 12.0110 0 381 21 ASP O O -0.480000 15.9990 0 382 22 THR N NH1 -0.360000 14.0070 0 383 22 THR HN H 0.260000 1.00800 0 384 22 THR CA CT 0.000000E+00 12.0110 0 385 22 THR HA HA 0.100000 1.00800 0 386 22 THR CB CT 0.180000 12.0110 0 387 22 THR HB HA 0.100000 1.00800 0 388 22 THR OG1 OH -0.680000 15.9990 0 389 22 THR HG1 H 0.400000 1.00800 0 390 22 THR CG2 CT -0.300000 12.0110 0 391 22 THR HG21 HA 0.100000 1.00800 0 392 22 THR HG22 HA 0.100000 1.00800 0 393 22 THR HG23 HA 0.100000 1.00800 0 394 22 THR C C 0.480000 12.0110 0 395 22 THR O O -0.480000 15.9990 0 396 23 ILE N NH1 -0.360000 14.0070 0 397 23 ILE HN H 0.260000 1.00800 0 398 23 ILE CA CT 0.000000E+00 12.0110 0 399 23 ILE HA HA 0.100000 1.00800 0 400 23 ILE CB CT -0.100000 12.0110 0 401 23 ILE HB HA 0.100000 1.00800 0 402 23 ILE CG1 CT -0.200000 12.0110 0 403 23 ILE HG11 HA 0.100000 1.00800 0 404 23 ILE HG12 HA 0.100000 1.00800 0 405 23 ILE CG2 CT -0.300000 12.0110 0 406 23 ILE HG21 HA 0.100000 1.00800 0 407 23 ILE HG22 HA 0.100000 1.00800 0 408 23 ILE HG23 HA 0.100000 1.00800 0 409 23 ILE CD1 CT -0.300000 12.0110 0 410 23 ILE HD11 HA 0.100000 1.00800 0 411 23 ILE HD12 HA 0.100000 1.00800 0 412 23 ILE HD13 HA 0.100000 1.00800 0 413 23 ILE C C 0.480000 12.0110 0 414 23 ILE O O -0.480000 15.9990 0 415 24 GLU N NH1 -0.360000 14.0070 0 416 24 GLU HN H 0.260000 1.00800 0 417 24 GLU CA CT 0.000000E+00 12.0110 0 418 24 GLU HA HA 0.100000 1.00800 0 419 24 GLU CB CT -0.200000 12.0110 0 420 24 GLU HB1 HA 0.100000 1.00800 0 421 24 GLU HB2 HA 0.100000 1.00800 0 422 24 GLU CG CT -0.450000 12.0110 0 423 24 GLU HG1 HA 0.100000 1.00800 0 424 24 GLU HG2 HA 0.100000 1.00800 0 425 24 GLU CD C 0.490000 12.0110 0 426 24 GLU OE1 OC -0.620000 15.9990 0 427 24 GLU OE2 OC -0.620000 15.9990 0 428 24 GLU C C 0.480000 12.0110 0 429 24 GLU O O -0.480000 15.9990 0 430 25 ASN N NH1 -0.360000 14.0070 0 431 25 ASN HN H 0.260000 1.00800 0 432 25 ASN CA CT 0.000000E+00 12.0110 0 433 25 ASN HA HA 0.100000 1.00800 0 434 25 ASN CB CT -0.200000 12.0110 0 435 25 ASN HB1 HA 0.100000 1.00800 0 436 25 ASN HB2 HA 0.100000 1.00800 0 437 25 ASN CG C 0.480000 12.0110 0 438 25 ASN OD1 O -0.480000 15.9990 0 439 25 ASN ND2 NH2 -0.520000 14.0070 0 440 25 ASN HD21 H 0.260000 1.00800 0 441 25 ASN HD22 H 0.260000 1.00800 0 442 25 ASN C C 0.480000 12.0110 0 443 25 ASN O O -0.480000 15.9990 0 444 26 VAL N NH1 -0.360000 14.0070 0 445 26 VAL HN H 0.260000 1.00800 0 446 26 VAL CA CT 0.000000E+00 12.0110 0 447 26 VAL HA HA 0.100000 1.00800 0 448 26 VAL CB CT -0.100000 12.0110 0 449 26 VAL HB HA 0.100000 1.00800 0 450 26 VAL CG1 CT -0.300000 12.0110 0 451 26 VAL HG11 HA 0.100000 1.00800 0 452 26 VAL HG12 HA 0.100000 1.00800 0 453 26 VAL HG13 HA 0.100000 1.00800 0 454 26 VAL CG2 CT -0.300000 12.0110 0 455 26 VAL HG21 HA 0.100000 1.00800 0 456 26 VAL HG22 HA 0.100000 1.00800 0 457 26 VAL HG23 HA 0.100000 1.00800 0 458 26 VAL C C 0.480000 12.0110 0 459 26 VAL O O -0.480000 15.9990 0 460 27 LYS N NH1 -0.360000 14.0070 0 461 27 LYS HN H 0.260000 1.00800 0 462 27 LYS CA CT 0.000000E+00 12.0110 0 463 27 LYS HA HA 0.100000 1.00800 0 464 27 LYS CB CT -0.200000 12.0110 0 465 27 LYS HB1 HA 0.100000 1.00800 0 466 27 LYS HB2 HA 0.100000 1.00800 0 467 27 LYS CG CT -0.200000 12.0110 0 468 27 LYS HG1 HA 0.100000 1.00800 0 469 27 LYS HG2 HA 0.100000 1.00800 0 470 27 LYS CD CT -0.200000 12.0110 0 471 27 LYS HD1 HA 0.100000 1.00800 0 472 27 LYS HD2 HA 0.100000 1.00800 0 473 27 LYS CE CT 0.305000 12.0110 0 474 27 LYS HE1 HA 0.100000 1.00800 0 475 27 LYS HE2 HA 0.100000 1.00800 0 476 27 LYS NZ NH3 -0.810000 14.0070 0 477 27 LYS HZ1 HC 0.435000 1.00800 0 478 27 LYS HZ2 HC 0.435000 1.00800 0 479 27 LYS HZ3 HC 0.435000 1.00800 0 480 27 LYS C C 0.480000 12.0110 0 481 27 LYS O O -0.480000 15.9990 0 482 28 ALA N NH1 -0.360000 14.0070 0 483 28 ALA HN H 0.260000 1.00800 0 484 28 ALA CA CT 0.000000E+00 12.0110 0 485 28 ALA HA HA 0.100000 1.00800 0 486 28 ALA CB CT -0.300000 12.0110 0 487 28 ALA HB1 HA 0.100000 1.00800 0 488 28 ALA HB2 HA 0.100000 1.00800 0 489 28 ALA HB3 HA 0.100000 1.00800 0 490 28 ALA C C 0.480000 12.0110 0 491 28 ALA O O -0.480000 15.9990 0 492 29 LYS N NH1 -0.360000 14.0070 0 493 29 LYS HN H 0.260000 1.00800 0 494 29 LYS CA CT 0.000000E+00 12.0110 0 495 29 LYS HA HA 0.100000 1.00800 0 496 29 LYS CB CT -0.200000 12.0110 0 497 29 LYS HB1 HA 0.100000 1.00800 0 498 29 LYS HB2 HA 0.100000 1.00800 0 499 29 LYS CG CT -0.200000 12.0110 0 500 29 LYS HG1 HA 0.100000 1.00800 0 501 29 LYS HG2 HA 0.100000 1.00800 0 502 29 LYS CD CT -0.200000 12.0110 0 503 29 LYS HD1 HA 0.100000 1.00800 0 504 29 LYS HD2 HA 0.100000 1.00800 0 505 29 LYS CE CT 0.305000 12.0110 0 506 29 LYS HE1 HA 0.100000 1.00800 0 507 29 LYS HE2 HA 0.100000 1.00800 0 508 29 LYS NZ NH3 -0.810000 14.0070 0 509 29 LYS HZ1 HC 0.435000 1.00800 0 510 29 LYS HZ2 HC 0.435000 1.00800 0 511 29 LYS HZ3 HC 0.435000 1.00800 0 512 29 LYS C C 0.480000 12.0110 0 513 29 LYS O O -0.480000 15.9990 0 514 30 ILE N NH1 -0.360000 14.0070 0 515 30 ILE HN H 0.260000 1.00800 0 516 30 ILE CA CT 0.000000E+00 12.0110 0 517 30 ILE HA HA 0.100000 1.00800 0 518 30 ILE CB CT -0.100000 12.0110 0 519 30 ILE HB HA 0.100000 1.00800 0 520 30 ILE CG1 CT -0.200000 12.0110 0 521 30 ILE HG11 HA 0.100000 1.00800 0 522 30 ILE HG12 HA 0.100000 1.00800 0 523 30 ILE CG2 CT -0.300000 12.0110 0 524 30 ILE HG21 HA 0.100000 1.00800 0 525 30 ILE HG22 HA 0.100000 1.00800 0 526 30 ILE HG23 HA 0.100000 1.00800 0 527 30 ILE CD1 CT -0.300000 12.0110 0 528 30 ILE HD11 HA 0.100000 1.00800 0 529 30 ILE HD12 HA 0.100000 1.00800 0 530 30 ILE HD13 HA 0.100000 1.00800 0 531 30 ILE C C 0.480000 12.0110 0 532 30 ILE O O -0.480000 15.9990 0 533 31 GLN N NH1 -0.360000 14.0070 0 534 31 GLN HN H 0.260000 1.00800 0 535 31 GLN CA CT 0.000000E+00 12.0110 0 536 31 GLN HA HA 0.100000 1.00800 0 537 31 GLN CB CT -0.200000 12.0110 0 538 31 GLN HB1 HA 0.100000 1.00800 0 539 31 GLN HB2 HA 0.100000 1.00800 0 540 31 GLN CG CT -0.200000 12.0110 0 541 31 GLN HG1 HA 0.100000 1.00800 0 542 31 GLN HG2 HA 0.100000 1.00800 0 543 31 GLN CD C 0.480000 12.0110 0 544 31 GLN OE1 O -0.480000 15.9990 0 545 31 GLN NE2 NH2 -0.520000 14.0070 0 546 31 GLN HE21 H 0.260000 1.00800 0 547 31 GLN HE22 H 0.260000 1.00800 0 548 31 GLN C C 0.480000 12.0110 0 549 31 GLN O O -0.480000 15.9990 0 550 32 ASP N NH1 -0.360000 14.0070 0 551 32 ASP HN H 0.260000 1.00800 0 552 32 ASP CA CT 0.000000E+00 12.0110 0 553 32 ASP HA HA 0.100000 1.00800 0 554 32 ASP CB CT -0.450000 12.0110 0 555 32 ASP HB1 HA 0.100000 1.00800 0 556 32 ASP HB2 HA 0.100000 1.00800 0 557 32 ASP CG C 0.490000 12.0110 0 558 32 ASP OD1 OC -0.620000 15.9990 0 559 32 ASP OD2 OC -0.620000 15.9990 0 560 32 ASP C C 0.480000 12.0110 0 561 32 ASP O O -0.480000 15.9990 0 562 33 LYS N NH1 -0.360000 14.0070 0 563 33 LYS HN H 0.260000 1.00800 0 564 33 LYS CA CT 0.000000E+00 12.0110 0 565 33 LYS HA HA 0.100000 1.00800 0 566 33 LYS CB CT -0.200000 12.0110 0 567 33 LYS HB1 HA 0.100000 1.00800 0 568 33 LYS HB2 HA 0.100000 1.00800 0 569 33 LYS CG CT -0.200000 12.0110 0 570 33 LYS HG1 HA 0.100000 1.00800 0 571 33 LYS HG2 HA 0.100000 1.00800 0 572 33 LYS CD CT -0.200000 12.0110 0 573 33 LYS HD1 HA 0.100000 1.00800 0 574 33 LYS HD2 HA 0.100000 1.00800 0 575 33 LYS CE CT 0.305000 12.0110 0 576 33 LYS HE1 HA 0.100000 1.00800 0 577 33 LYS HE2 HA 0.100000 1.00800 0 578 33 LYS NZ NH3 -0.810000 14.0070 0 579 33 LYS HZ1 HC 0.435000 1.00800 0 580 33 LYS HZ2 HC 0.435000 1.00800 0 581 33 LYS HZ3 HC 0.435000 1.00800 0 582 33 LYS C C 0.480000 12.0110 0 583 33 LYS O O -0.480000 15.9990 0 584 34 GLU N NH1 -0.360000 14.0070 0 585 34 GLU HN H 0.260000 1.00800 0 586 34 GLU CA CT 0.000000E+00 12.0110 0 587 34 GLU HA HA 0.100000 1.00800 0 588 34 GLU CB CT -0.200000 12.0110 0 589 34 GLU HB1 HA 0.100000 1.00800 0 590 34 GLU HB2 HA 0.100000 1.00800 0 591 34 GLU CG CT -0.450000 12.0110 0 592 34 GLU HG1 HA 0.100000 1.00800 0 593 34 GLU HG2 HA 0.100000 1.00800 0 594 34 GLU CD C 0.490000 12.0110 0 595 34 GLU OE1 OC -0.620000 15.9990 0 596 34 GLU OE2 OC -0.620000 15.9990 0 597 34 GLU C C 0.480000 12.0110 0 598 34 GLU O O -0.480000 15.9990 0 599 35 GLY N NH1 -0.360000 14.0070 0 600 35 GLY HN H 0.260000 1.00800 0 601 35 GLY CA CT -0.100000 12.0110 0 602 35 GLY HA1 HA 0.100000 1.00800 0 603 35 GLY HA2 HA 0.100000 1.00800 0 604 35 GLY C C 0.480000 12.0110 0 605 35 GLY O O -0.480000 15.9990 0 606 36 ILE N NH1 -0.360000 14.0070 0 607 36 ILE HN H 0.260000 1.00800 0 608 36 ILE CA CT 0.000000E+00 12.0110 0 609 36 ILE HA HA 0.100000 1.00800 0 610 36 ILE CB CT -0.100000 12.0110 0 611 36 ILE HB HA 0.100000 1.00800 0 612 36 ILE CG1 CT -0.200000 12.0110 0 613 36 ILE HG11 HA 0.100000 1.00800 0 614 36 ILE HG12 HA 0.100000 1.00800 0 615 36 ILE CG2 CT -0.300000 12.0110 0 616 36 ILE HG21 HA 0.100000 1.00800 0 617 36 ILE HG22 HA 0.100000 1.00800 0 618 36 ILE HG23 HA 0.100000 1.00800 0 619 36 ILE CD1 CT -0.300000 12.0110 0 620 36 ILE HD11 HA 0.100000 1.00800 0 621 36 ILE HD12 HA 0.100000 1.00800 0 622 36 ILE HD13 HA 0.100000 1.00800 0 623 36 ILE C C 0.480000 12.0110 0 624 36 ILE O O -0.480000 15.9990 0 625 37 PRO N N -0.360000 14.0070 0 626 37 PRO CA CT 0.000000E+00 12.0110 0 627 37 PRO HA HA 0.100000 1.00800 0 628 37 PRO CB CT -0.200000 12.0110 0 629 37 PRO HB1 HA 0.100000 1.00800 0 630 37 PRO HB2 HA 0.100000 1.00800 0 631 37 PRO CG CP -0.200000 12.0110 0 632 37 PRO HG1 HA 0.100000 1.00800 0 633 37 PRO HG2 HA 0.100000 1.00800 0 634 37 PRO CD CP 0.600000E-01 12.0110 0 635 37 PRO HD2 HA 0.100000 1.00800 0 636 37 PRO HD1 HA 0.100000 1.00800 0 637 37 PRO C C 0.480000 12.0110 0 638 37 PRO O O -0.480000 15.9990 0 639 38 PRO N N -0.360000 14.0070 0 640 38 PRO CA CT 0.000000E+00 12.0110 0 641 38 PRO HA HA 0.100000 1.00800 0 642 38 PRO CB CT -0.200000 12.0110 0 643 38 PRO HB1 HA 0.100000 1.00800 0 644 38 PRO HB2 HA 0.100000 1.00800 0 645 38 PRO CG CP -0.200000 12.0110 0 646 38 PRO HG1 HA 0.100000 1.00800 0 647 38 PRO HG2 HA 0.100000 1.00800 0 648 38 PRO CD CP 0.600000E-01 12.0110 0 649 38 PRO HD2 HA 0.100000 1.00800 0 650 38 PRO HD1 HA 0.100000 1.00800 0 651 38 PRO C C 0.480000 12.0110 0 652 38 PRO O O -0.480000 15.9990 0 653 39 ASP N NH1 -0.360000 14.0070 0 654 39 ASP HN H 0.260000 1.00800 0 655 39 ASP CA CT 0.000000E+00 12.0110 0 656 39 ASP HA HA 0.100000 1.00800 0 657 39 ASP CB CT -0.450000 12.0110 0 658 39 ASP HB1 HA 0.100000 1.00800 0 659 39 ASP HB2 HA 0.100000 1.00800 0 660 39 ASP CG C 0.490000 12.0110 0 661 39 ASP OD1 OC -0.620000 15.9990 0 662 39 ASP OD2 OC -0.620000 15.9990 0 663 39 ASP C C 0.480000 12.0110 0 664 39 ASP O O -0.480000 15.9990 0 665 40 GLN N NH1 -0.360000 14.0070 0 666 40 GLN HN H 0.260000 1.00800 0 667 40 GLN CA CT 0.000000E+00 12.0110 0 668 40 GLN HA HA 0.100000 1.00800 0 669 40 GLN CB CT -0.200000 12.0110 0 670 40 GLN HB1 HA 0.100000 1.00800 0 671 40 GLN HB2 HA 0.100000 1.00800 0 672 40 GLN CG CT -0.200000 12.0110 0 673 40 GLN HG1 HA 0.100000 1.00800 0 674 40 GLN HG2 HA 0.100000 1.00800 0 675 40 GLN CD C 0.480000 12.0110 0 676 40 GLN OE1 O -0.480000 15.9990 0 677 40 GLN NE2 NH2 -0.520000 14.0070 0 678 40 GLN HE21 H 0.260000 1.00800 0 679 40 GLN HE22 H 0.260000 1.00800 0 680 40 GLN C C 0.480000 12.0110 0 681 40 GLN O O -0.480000 15.9990 0 682 41 GLN N NH1 -0.360000 14.0070 0 683 41 GLN HN H 0.260000 1.00800 0 684 41 GLN CA CT 0.000000E+00 12.0110 0 685 41 GLN HA HA 0.100000 1.00800 0 686 41 GLN CB CT -0.200000 12.0110 0 687 41 GLN HB1 HA 0.100000 1.00800 0 688 41 GLN HB2 HA 0.100000 1.00800 0 689 41 GLN CG CT -0.200000 12.0110 0 690 41 GLN HG1 HA 0.100000 1.00800 0 691 41 GLN HG2 HA 0.100000 1.00800 0 692 41 GLN CD C 0.480000 12.0110 0 693 41 GLN OE1 O -0.480000 15.9990 0 694 41 GLN NE2 NH2 -0.520000 14.0070 0 695 41 GLN HE21 H 0.260000 1.00800 0 696 41 GLN HE22 H 0.260000 1.00800 0 697 41 GLN C C 0.480000 12.0110 0 698 41 GLN O O -0.480000 15.9990 0 699 42 ARG N NH1 -0.360000 14.0070 0 700 42 ARG HN H 0.260000 1.00800 0 701 42 ARG CA CT 0.000000E+00 12.0110 0 702 42 ARG HA HA 0.100000 1.00800 0 703 42 ARG CB CT -0.200000 12.0110 0 704 42 ARG HB1 HA 0.100000 1.00800 0 705 42 ARG HB2 HA 0.100000 1.00800 0 706 42 ARG CG CT -0.200000 12.0110 0 707 42 ARG HG1 HA 0.100000 1.00800 0 708 42 ARG HG2 HA 0.100000 1.00800 0 709 42 ARG CD CT -0.100000 12.0110 0 710 42 ARG HD1 HA 0.150000 1.00800 0 711 42 ARG HD2 HA 0.150000 1.00800 0 712 42 ARG NE NH1 -0.600000 14.0070 0 713 42 ARG HE H 0.400000 1.00800 0 714 42 ARG CZ C 0.600000 12.0110 0 715 42 ARG NH1 NC2 -0.600000 14.0070 0 716 42 ARG HH11 HC 0.400000 1.00800 0 717 42 ARG HH12 HC 0.400000 1.00800 0 718 42 ARG NH2 NC2 -0.600000 14.0070 0 719 42 ARG HH21 HC 0.400000 1.00800 0 720 42 ARG HH22 HC 0.400000 1.00800 0 721 42 ARG C C 0.480000 12.0110 0 722 42 ARG O O -0.480000 15.9990 0 723 43 LEU N NH1 -0.360000 14.0070 0 724 43 LEU HN H 0.260000 1.00800 0 725 43 LEU CA CT 0.000000E+00 12.0110 0 726 43 LEU HA HA 0.100000 1.00800 0 727 43 LEU CB CT -0.200000 12.0110 0 728 43 LEU HB1 HA 0.100000 1.00800 0 729 43 LEU HB2 HA 0.100000 1.00800 0 730 43 LEU CG CT -0.100000 12.0110 0 731 43 LEU HG HA 0.100000 1.00800 0 732 43 LEU CD1 CT -0.300000 12.0110 0 733 43 LEU HD11 HA 0.100000 1.00800 0 734 43 LEU HD12 HA 0.100000 1.00800 0 735 43 LEU HD13 HA 0.100000 1.00800 0 736 43 LEU CD2 CT -0.300000 12.0110 0 737 43 LEU HD21 HA 0.100000 1.00800 0 738 43 LEU HD22 HA 0.100000 1.00800 0 739 43 LEU HD23 HA 0.100000 1.00800 0 740 43 LEU C C 0.480000 12.0110 0 741 43 LEU O O -0.480000 15.9990 0 742 44 ILE N NH1 -0.360000 14.0070 0 743 44 ILE HN H 0.260000 1.00800 0 744 44 ILE CA CT 0.000000E+00 12.0110 0 745 44 ILE HA HA 0.100000 1.00800 0 746 44 ILE CB CT -0.100000 12.0110 0 747 44 ILE HB HA 0.100000 1.00800 0 748 44 ILE CG1 CT -0.200000 12.0110 0 749 44 ILE HG11 HA 0.100000 1.00800 0 750 44 ILE HG12 HA 0.100000 1.00800 0 751 44 ILE CG2 CT -0.300000 12.0110 0 752 44 ILE HG21 HA 0.100000 1.00800 0 753 44 ILE HG22 HA 0.100000 1.00800 0 754 44 ILE HG23 HA 0.100000 1.00800 0 755 44 ILE CD1 CT -0.300000 12.0110 0 756 44 ILE HD11 HA 0.100000 1.00800 0 757 44 ILE HD12 HA 0.100000 1.00800 0 758 44 ILE HD13 HA 0.100000 1.00800 0 759 44 ILE C C 0.480000 12.0110 0 760 44 ILE O O -0.480000 15.9990 0 761 45 PHE N NH1 -0.360000 14.0070 0 762 45 PHE HN H 0.260000 1.00800 0 763 45 PHE CA CT 0.000000E+00 12.0110 0 764 45 PHE HA HA 0.100000 1.00800 0 765 45 PHE CB CT -0.160000 12.0110 0 766 45 PHE HB1 HA 0.100000 1.00800 0 767 45 PHE HB2 HA 0.100000 1.00800 0 768 45 PHE CG CA 0.300000E-01 12.0110 0 769 45 PHE CD1 CA -0.160000 12.0110 0 770 45 PHE HD1 HA 0.140000 1.00800 0 771 45 PHE CD2 CA -0.160000 12.0110 0 772 45 PHE HD2 HA 0.140000 1.00800 0 773 45 PHE CE1 CA -0.150000 12.0110 0 774 45 PHE HE1 HA 0.140000 1.00800 0 775 45 PHE CE2 CA -0.150000 12.0110 0 776 45 PHE HE2 HA 0.140000 1.00800 0 777 45 PHE CZ CA -0.150000 12.0110 0 778 45 PHE HZ HA 0.140000 1.00800 0 779 45 PHE C C 0.480000 12.0110 0 780 45 PHE O O -0.480000 15.9990 0 781 46 ALA N NH1 -0.360000 14.0070 0 782 46 ALA HN H 0.260000 1.00800 0 783 46 ALA CA CT 0.000000E+00 12.0110 0 784 46 ALA HA HA 0.100000 1.00800 0 785 46 ALA CB CT -0.300000 12.0110 0 786 46 ALA HB1 HA 0.100000 1.00800 0 787 46 ALA HB2 HA 0.100000 1.00800 0 788 46 ALA HB3 HA 0.100000 1.00800 0 789 46 ALA C C 0.480000 12.0110 0 790 46 ALA O O -0.480000 15.9990 0 791 47 GLY N NH1 -0.360000 14.0070 0 792 47 GLY HN H 0.260000 1.00800 0 793 47 GLY CA CT -0.100000 12.0110 0 794 47 GLY HA1 HA 0.100000 1.00800 0 795 47 GLY HA2 HA 0.100000 1.00800 0 796 47 GLY C C 0.480000 12.0110 0 797 47 GLY O O -0.480000 15.9990 0 798 48 LYS N NH1 -0.360000 14.0070 0 799 48 LYS HN H 0.260000 1.00800 0 800 48 LYS CA CT 0.000000E+00 12.0110 0 801 48 LYS HA HA 0.100000 1.00800 0 802 48 LYS CB CT -0.200000 12.0110 0 803 48 LYS HB1 HA 0.100000 1.00800 0 804 48 LYS HB2 HA 0.100000 1.00800 0 805 48 LYS CG CT -0.200000 12.0110 0 806 48 LYS HG1 HA 0.100000 1.00800 0 807 48 LYS HG2 HA 0.100000 1.00800 0 808 48 LYS CD CT -0.200000 12.0110 0 809 48 LYS HD1 HA 0.100000 1.00800 0 810 48 LYS HD2 HA 0.100000 1.00800 0 811 48 LYS CE CT 0.305000 12.0110 0 812 48 LYS HE1 HA 0.100000 1.00800 0 813 48 LYS HE2 HA 0.100000 1.00800 0 814 48 LYS NZ NH3 -0.810000 14.0070 0 815 48 LYS HZ1 HC 0.435000 1.00800 0 816 48 LYS HZ2 HC 0.435000 1.00800 0 817 48 LYS HZ3 HC 0.435000 1.00800 0 818 48 LYS C C 0.480000 12.0110 0 819 48 LYS O O -0.480000 15.9990 0 820 49 GLN N NH1 -0.360000 14.0070 0 821 49 GLN HN H 0.260000 1.00800 0 822 49 GLN CA CT 0.000000E+00 12.0110 0 823 49 GLN HA HA 0.100000 1.00800 0 824 49 GLN CB CT -0.200000 12.0110 0 825 49 GLN HB1 HA 0.100000 1.00800 0 826 49 GLN HB2 HA 0.100000 1.00800 0 827 49 GLN CG CT -0.200000 12.0110 0 828 49 GLN HG1 HA 0.100000 1.00800 0 829 49 GLN HG2 HA 0.100000 1.00800 0 830 49 GLN CD C 0.480000 12.0110 0 831 49 GLN OE1 O -0.480000 15.9990 0 832 49 GLN NE2 NH2 -0.520000 14.0070 0 833 49 GLN HE21 H 0.260000 1.00800 0 834 49 GLN HE22 H 0.260000 1.00800 0 835 49 GLN C C 0.480000 12.0110 0 836 49 GLN O O -0.480000 15.9990 0 837 50 LEU N NH1 -0.360000 14.0070 0 838 50 LEU HN H 0.260000 1.00800 0 839 50 LEU CA CT 0.000000E+00 12.0110 0 840 50 LEU HA HA 0.100000 1.00800 0 841 50 LEU CB CT -0.200000 12.0110 0 842 50 LEU HB1 HA 0.100000 1.00800 0 843 50 LEU HB2 HA 0.100000 1.00800 0 844 50 LEU CG CT -0.100000 12.0110 0 845 50 LEU HG HA 0.100000 1.00800 0 846 50 LEU CD1 CT -0.300000 12.0110 0 847 50 LEU HD11 HA 0.100000 1.00800 0 848 50 LEU HD12 HA 0.100000 1.00800 0 849 50 LEU HD13 HA 0.100000 1.00800 0 850 50 LEU CD2 CT -0.300000 12.0110 0 851 50 LEU HD21 HA 0.100000 1.00800 0 852 50 LEU HD22 HA 0.100000 1.00800 0 853 50 LEU HD23 HA 0.100000 1.00800 0 854 50 LEU C C 0.480000 12.0110 0 855 50 LEU O O -0.480000 15.9990 0 856 51 GLU N NH1 -0.360000 14.0070 0 857 51 GLU HN H 0.260000 1.00800 0 858 51 GLU CA CT 0.000000E+00 12.0110 0 859 51 GLU HA HA 0.100000 1.00800 0 860 51 GLU CB CT -0.200000 12.0110 0 861 51 GLU HB1 HA 0.100000 1.00800 0 862 51 GLU HB2 HA 0.100000 1.00800 0 863 51 GLU CG CT -0.450000 12.0110 0 864 51 GLU HG1 HA 0.100000 1.00800 0 865 51 GLU HG2 HA 0.100000 1.00800 0 866 51 GLU CD C 0.490000 12.0110 0 867 51 GLU OE1 OC -0.620000 15.9990 0 868 51 GLU OE2 OC -0.620000 15.9990 0 869 51 GLU C C 0.480000 12.0110 0 870 51 GLU O O -0.480000 15.9990 0 871 52 ASP N NH1 -0.360000 14.0070 0 872 52 ASP HN H 0.260000 1.00800 0 873 52 ASP CA CT 0.000000E+00 12.0110 0 874 52 ASP HA HA 0.100000 1.00800 0 875 52 ASP CB CT -0.450000 12.0110 0 876 52 ASP HB1 HA 0.100000 1.00800 0 877 52 ASP HB2 HA 0.100000 1.00800 0 878 52 ASP CG C 0.490000 12.0110 0 879 52 ASP OD1 OC -0.620000 15.9990 0 880 52 ASP OD2 OC -0.620000 15.9990 0 881 52 ASP C C 0.480000 12.0110 0 882 52 ASP O O -0.480000 15.9990 0 883 53 GLY N NH1 -0.360000 14.0070 0 884 53 GLY HN H 0.260000 1.00800 0 885 53 GLY CA CT -0.100000 12.0110 0 886 53 GLY HA1 HA 0.100000 1.00800 0 887 53 GLY HA2 HA 0.100000 1.00800 0 888 53 GLY C C 0.480000 12.0110 0 889 53 GLY O O -0.480000 15.9990 0 890 54 ARG N NH1 -0.360000 14.0070 0 891 54 ARG HN H 0.260000 1.00800 0 892 54 ARG CA CT 0.000000E+00 12.0110 0 893 54 ARG HA HA 0.100000 1.00800 0 894 54 ARG CB CT -0.200000 12.0110 0 895 54 ARG HB1 HA 0.100000 1.00800 0 896 54 ARG HB2 HA 0.100000 1.00800 0 897 54 ARG CG CT -0.200000 12.0110 0 898 54 ARG HG1 HA 0.100000 1.00800 0 899 54 ARG HG2 HA 0.100000 1.00800 0 900 54 ARG CD CT -0.100000 12.0110 0 901 54 ARG HD1 HA 0.150000 1.00800 0 902 54 ARG HD2 HA 0.150000 1.00800 0 903 54 ARG NE NH1 -0.600000 14.0070 0 904 54 ARG HE H 0.400000 1.00800 0 905 54 ARG CZ C 0.600000 12.0110 0 906 54 ARG NH1 NC2 -0.600000 14.0070 0 907 54 ARG HH11 HC 0.400000 1.00800 0 908 54 ARG HH12 HC 0.400000 1.00800 0 909 54 ARG NH2 NC2 -0.600000 14.0070 0 910 54 ARG HH21 HC 0.400000 1.00800 0 911 54 ARG HH22 HC 0.400000 1.00800 0 912 54 ARG C C 0.480000 12.0110 0 913 54 ARG O O -0.480000 15.9990 0 914 55 THR N NH1 -0.360000 14.0070 0 915 55 THR HN H 0.260000 1.00800 0 916 55 THR CA CT 0.000000E+00 12.0110 0 917 55 THR HA HA 0.100000 1.00800 0 918 55 THR CB CT 0.180000 12.0110 0 919 55 THR HB HA 0.100000 1.00800 0 920 55 THR OG1 OH -0.680000 15.9990 0 921 55 THR HG1 H 0.400000 1.00800 0 922 55 THR CG2 CT -0.300000 12.0110 0 923 55 THR HG21 HA 0.100000 1.00800 0 924 55 THR HG22 HA 0.100000 1.00800 0 925 55 THR HG23 HA 0.100000 1.00800 0 926 55 THR C C 0.480000 12.0110 0 927 55 THR O O -0.480000 15.9990 0 928 56 LEU N NH1 -0.360000 14.0070 0 929 56 LEU HN H 0.260000 1.00800 0 930 56 LEU CA CT 0.000000E+00 12.0110 0 931 56 LEU HA HA 0.100000 1.00800 0 932 56 LEU CB CT -0.200000 12.0110 0 933 56 LEU HB1 HA 0.100000 1.00800 0 934 56 LEU HB2 HA 0.100000 1.00800 0 935 56 LEU CG CT -0.100000 12.0110 0 936 56 LEU HG HA 0.100000 1.00800 0 937 56 LEU CD1 CT -0.300000 12.0110 0 938 56 LEU HD11 HA 0.100000 1.00800 0 939 56 LEU HD12 HA 0.100000 1.00800 0 940 56 LEU HD13 HA 0.100000 1.00800 0 941 56 LEU CD2 CT -0.300000 12.0110 0 942 56 LEU HD21 HA 0.100000 1.00800 0 943 56 LEU HD22 HA 0.100000 1.00800 0 944 56 LEU HD23 HA 0.100000 1.00800 0 945 56 LEU C C 0.480000 12.0110 0 946 56 LEU O O -0.480000 15.9990 0 947 57 SER N NH1 -0.360000 14.0070 0 948 57 SER HN H 0.260000 1.00800 0 949 57 SER CA CT 0.000000E+00 12.0110 0 950 57 SER HA HA 0.100000 1.00800 0 951 57 SER CB CT 0.800000E-01 12.0110 0 952 57 SER HB1 HA 0.100000 1.00800 0 953 57 SER HB2 HA 0.100000 1.00800 0 954 57 SER OG OH -0.680000 15.9990 0 955 57 SER HG H 0.400000 1.00800 0 956 57 SER C C 0.480000 12.0110 0 957 57 SER O O -0.480000 15.9990 0 958 58 ASP N NH1 -0.360000 14.0070 0 959 58 ASP HN H 0.260000 1.00800 0 960 58 ASP CA CT 0.000000E+00 12.0110 0 961 58 ASP HA HA 0.100000 1.00800 0 962 58 ASP CB CT -0.450000 12.0110 0 963 58 ASP HB1 HA 0.100000 1.00800 0 964 58 ASP HB2 HA 0.100000 1.00800 0 965 58 ASP CG C 0.490000 12.0110 0 966 58 ASP OD1 OC -0.620000 15.9990 0 967 58 ASP OD2 OC -0.620000 15.9990 0 968 58 ASP C C 0.480000 12.0110 0 969 58 ASP O O -0.480000 15.9990 0 970 59 TYR N NH1 -0.360000 14.0070 0 971 59 TYR HN H 0.260000 1.00800 0 972 59 TYR CA CT 0.000000E+00 12.0110 0 973 59 TYR HA HA 0.100000 1.00800 0 974 59 TYR CB CT -0.200000 12.0110 0 975 59 TYR HB1 HA 0.100000 1.00800 0 976 59 TYR HB2 HA 0.100000 1.00800 0 977 59 TYR CG CA 0.000000E+00 12.0110 0 978 59 TYR CD1 CA -0.140000 12.0110 0 979 59 TYR HD1 HA 0.140000 1.00800 0 980 59 TYR CD2 CA -0.140000 12.0110 0 981 59 TYR HD2 HA 0.140000 1.00800 0 982 59 TYR CE1 CA -0.140000 12.0110 0 983 59 TYR HE1 HA 0.140000 1.00800 0 984 59 TYR CE2 CA -0.140000 12.0110 0 985 59 TYR HE2 HA 0.140000 1.00800 0 986 59 TYR CZ C 0.200000 12.0110 0 987 59 TYR OH OH -0.600000 15.9990 0 988 59 TYR HH H 0.400000 1.00800 0 989 59 TYR C C 0.480000 12.0110 0 990 59 TYR O O -0.480000 15.9990 0 991 60 ASN N NH1 -0.360000 14.0070 0 992 60 ASN HN H 0.260000 1.00800 0 993 60 ASN CA CT 0.000000E+00 12.0110 0 994 60 ASN HA HA 0.100000 1.00800 0 995 60 ASN CB CT -0.200000 12.0110 0 996 60 ASN HB1 HA 0.100000 1.00800 0 997 60 ASN HB2 HA 0.100000 1.00800 0 998 60 ASN CG C 0.480000 12.0110 0 999 60 ASN OD1 O -0.480000 15.9990 0 1000 60 ASN ND2 NH2 -0.520000 14.0070 0 1001 60 ASN HD21 H 0.260000 1.00800 0 1002 60 ASN HD22 H 0.260000 1.00800 0 1003 60 ASN C C 0.480000 12.0110 0 1004 60 ASN O O -0.480000 15.9990 0 1005 61 ILE N NH1 -0.360000 14.0070 0 1006 61 ILE HN H 0.260000 1.00800 0 1007 61 ILE CA CT 0.000000E+00 12.0110 0 1008 61 ILE HA HA 0.100000 1.00800 0 1009 61 ILE CB CT -0.100000 12.0110 0 1010 61 ILE HB HA 0.100000 1.00800 0 1011 61 ILE CG1 CT -0.200000 12.0110 0 1012 61 ILE HG11 HA 0.100000 1.00800 0 1013 61 ILE HG12 HA 0.100000 1.00800 0 1014 61 ILE CG2 CT -0.300000 12.0110 0 1015 61 ILE HG21 HA 0.100000 1.00800 0 1016 61 ILE HG22 HA 0.100000 1.00800 0 1017 61 ILE HG23 HA 0.100000 1.00800 0 1018 61 ILE CD1 CT -0.300000 12.0110 0 1019 61 ILE HD11 HA 0.100000 1.00800 0 1020 61 ILE HD12 HA 0.100000 1.00800 0 1021 61 ILE HD13 HA 0.100000 1.00800 0 1022 61 ILE C C 0.480000 12.0110 0 1023 61 ILE O O -0.480000 15.9990 0 1024 62 GLN N NH1 -0.360000 14.0070 0 1025 62 GLN HN H 0.260000 1.00800 0 1026 62 GLN CA CT 0.000000E+00 12.0110 0 1027 62 GLN HA HA 0.100000 1.00800 0 1028 62 GLN CB CT -0.200000 12.0110 0 1029 62 GLN HB1 HA 0.100000 1.00800 0 1030 62 GLN HB2 HA 0.100000 1.00800 0 1031 62 GLN CG CT -0.200000 12.0110 0 1032 62 GLN HG1 HA 0.100000 1.00800 0 1033 62 GLN HG2 HA 0.100000 1.00800 0 1034 62 GLN CD C 0.480000 12.0110 0 1035 62 GLN OE1 O -0.480000 15.9990 0 1036 62 GLN NE2 NH2 -0.520000 14.0070 0 1037 62 GLN HE21 H 0.260000 1.00800 0 1038 62 GLN HE22 H 0.260000 1.00800 0 1039 62 GLN C C 0.480000 12.0110 0 1040 62 GLN O O -0.480000 15.9990 0 1041 63 LYS N NH1 -0.360000 14.0070 0 1042 63 LYS HN H 0.260000 1.00800 0 1043 63 LYS CA CT 0.000000E+00 12.0110 0 1044 63 LYS HA HA 0.100000 1.00800 0 1045 63 LYS CB CT -0.200000 12.0110 0 1046 63 LYS HB1 HA 0.100000 1.00800 0 1047 63 LYS HB2 HA 0.100000 1.00800 0 1048 63 LYS CG CT -0.200000 12.0110 0 1049 63 LYS HG1 HA 0.100000 1.00800 0 1050 63 LYS HG2 HA 0.100000 1.00800 0 1051 63 LYS CD CT -0.200000 12.0110 0 1052 63 LYS HD1 HA 0.100000 1.00800 0 1053 63 LYS HD2 HA 0.100000 1.00800 0 1054 63 LYS CE CT 0.305000 12.0110 0 1055 63 LYS HE1 HA 0.100000 1.00800 0 1056 63 LYS HE2 HA 0.100000 1.00800 0 1057 63 LYS NZ NH3 -0.810000 14.0070 0 1058 63 LYS HZ1 HC 0.435000 1.00800 0 1059 63 LYS HZ2 HC 0.435000 1.00800 0 1060 63 LYS HZ3 HC 0.435000 1.00800 0 1061 63 LYS C C 0.480000 12.0110 0 1062 63 LYS O O -0.480000 15.9990 0 1063 64 GLU N NH1 -0.360000 14.0070 0 1064 64 GLU HN H 0.260000 1.00800 0 1065 64 GLU CA CT 0.000000E+00 12.0110 0 1066 64 GLU HA HA 0.100000 1.00800 0 1067 64 GLU CB CT -0.200000 12.0110 0 1068 64 GLU HB1 HA 0.100000 1.00800 0 1069 64 GLU HB2 HA 0.100000 1.00800 0 1070 64 GLU CG CT -0.450000 12.0110 0 1071 64 GLU HG1 HA 0.100000 1.00800 0 1072 64 GLU HG2 HA 0.100000 1.00800 0 1073 64 GLU CD C 0.490000 12.0110 0 1074 64 GLU OE1 OC -0.620000 15.9990 0 1075 64 GLU OE2 OC -0.620000 15.9990 0 1076 64 GLU C C 0.480000 12.0110 0 1077 64 GLU O O -0.480000 15.9990 0 1078 65 SER N NH1 -0.360000 14.0070 0 1079 65 SER HN H 0.260000 1.00800 0 1080 65 SER CA CT 0.000000E+00 12.0110 0 1081 65 SER HA HA 0.100000 1.00800 0 1082 65 SER CB CT 0.800000E-01 12.0110 0 1083 65 SER HB1 HA 0.100000 1.00800 0 1084 65 SER HB2 HA 0.100000 1.00800 0 1085 65 SER OG OH -0.680000 15.9990 0 1086 65 SER HG H 0.400000 1.00800 0 1087 65 SER C C 0.480000 12.0110 0 1088 65 SER O O -0.480000 15.9990 0 1089 66 THR N NH1 -0.360000 14.0070 0 1090 66 THR HN H 0.260000 1.00800 0 1091 66 THR CA CT 0.000000E+00 12.0110 0 1092 66 THR HA HA 0.100000 1.00800 0 1093 66 THR CB CT 0.180000 12.0110 0 1094 66 THR HB HA 0.100000 1.00800 0 1095 66 THR OG1 OH -0.680000 15.9990 0 1096 66 THR HG1 H 0.400000 1.00800 0 1097 66 THR CG2 CT -0.300000 12.0110 0 1098 66 THR HG21 HA 0.100000 1.00800 0 1099 66 THR HG22 HA 0.100000 1.00800 0 1100 66 THR HG23 HA 0.100000 1.00800 0 1101 66 THR C C 0.480000 12.0110 0 1102 66 THR O O -0.480000 15.9990 0 1103 67 LEU N NH1 -0.360000 14.0070 0 1104 67 LEU HN H 0.260000 1.00800 0 1105 67 LEU CA CT 0.000000E+00 12.0110 0 1106 67 LEU HA HA 0.100000 1.00800 0 1107 67 LEU CB CT -0.200000 12.0110 0 1108 67 LEU HB1 HA 0.100000 1.00800 0 1109 67 LEU HB2 HA 0.100000 1.00800 0 1110 67 LEU CG CT -0.100000 12.0110 0 1111 67 LEU HG HA 0.100000 1.00800 0 1112 67 LEU CD1 CT -0.300000 12.0110 0 1113 67 LEU HD11 HA 0.100000 1.00800 0 1114 67 LEU HD12 HA 0.100000 1.00800 0 1115 67 LEU HD13 HA 0.100000 1.00800 0 1116 67 LEU CD2 CT -0.300000 12.0110 0 1117 67 LEU HD21 HA 0.100000 1.00800 0 1118 67 LEU HD22 HA 0.100000 1.00800 0 1119 67 LEU HD23 HA 0.100000 1.00800 0 1120 67 LEU C C 0.480000 12.0110 0 1121 67 LEU O O -0.480000 15.9990 0 1122 68 HIS N NH1 -0.360000 14.0070 0 1123 68 HIS HN H 0.260000 1.00800 0 1124 68 HIS CA CT 0.000000E+00 12.0110 0 1125 68 HIS HA HA 0.100000 1.00800 0 1126 68 HIS CB CT -0.200000 12.0110 0 1127 68 HIS HB1 HA 0.100000 1.00800 0 1128 68 HIS HB2 HA 0.100000 1.00800 0 1129 68 HIS CG CC 0.500000E-01 12.0110 0 1130 68 HIS ND1 NA -0.400000 14.0070 0 1131 68 HIS HD1 H 0.400000 1.00800 0 1132 68 HIS CD2 CV -0.140000 12.0110 0 1133 68 HIS HD2 HA 0.140000 1.00800 0 1134 68 HIS CE1 CR -0.140000 12.0110 0 1135 68 HIS HE1 HA 0.140000 1.00800 0 1136 68 HIS NE2 NB -0.500000E-01 14.0070 0 1137 68 HIS HE2 H 0.350000 1.00800 0 1138 68 HIS C C 0.480000 12.0110 0 1139 68 HIS O O -0.480000 15.9990 0 1140 69 LEU N NH1 -0.360000 14.0070 0 1141 69 LEU HN H 0.260000 1.00800 0 1142 69 LEU CA CT 0.000000E+00 12.0110 0 1143 69 LEU HA HA 0.100000 1.00800 0 1144 69 LEU CB CT -0.200000 12.0110 0 1145 69 LEU HB1 HA 0.100000 1.00800 0 1146 69 LEU HB2 HA 0.100000 1.00800 0 1147 69 LEU CG CT -0.100000 12.0110 0 1148 69 LEU HG HA 0.100000 1.00800 0 1149 69 LEU CD1 CT -0.300000 12.0110 0 1150 69 LEU HD11 HA 0.100000 1.00800 0 1151 69 LEU HD12 HA 0.100000 1.00800 0 1152 69 LEU HD13 HA 0.100000 1.00800 0 1153 69 LEU CD2 CT -0.300000 12.0110 0 1154 69 LEU HD21 HA 0.100000 1.00800 0 1155 69 LEU HD22 HA 0.100000 1.00800 0 1156 69 LEU HD23 HA 0.100000 1.00800 0 1157 69 LEU C C 0.480000 12.0110 0 1158 69 LEU O O -0.480000 15.9990 0 1159 70 VAL N NH1 -0.360000 14.0070 0 1160 70 VAL HN H 0.260000 1.00800 0 1161 70 VAL CA CT 0.000000E+00 12.0110 0 1162 70 VAL HA HA 0.100000 1.00800 0 1163 70 VAL CB CT -0.100000 12.0110 0 1164 70 VAL HB HA 0.100000 1.00800 0 1165 70 VAL CG1 CT -0.300000 12.0110 0 1166 70 VAL HG11 HA 0.100000 1.00800 0 1167 70 VAL HG12 HA 0.100000 1.00800 0 1168 70 VAL HG13 HA 0.100000 1.00800 0 1169 70 VAL CG2 CT -0.300000 12.0110 0 1170 70 VAL HG21 HA 0.100000 1.00800 0 1171 70 VAL HG22 HA 0.100000 1.00800 0 1172 70 VAL HG23 HA 0.100000 1.00800 0 1173 70 VAL C C 0.480000 12.0110 0 1174 70 VAL O O -0.480000 15.9990 0 1175 71 LEU N NH1 -0.360000 14.0070 0 1176 71 LEU HN H 0.260000 1.00800 0 1177 71 LEU CA CT 0.000000E+00 12.0110 0 1178 71 LEU HA HA 0.100000 1.00800 0 1179 71 LEU CB CT -0.200000 12.0110 0 1180 71 LEU HB1 HA 0.100000 1.00800 0 1181 71 LEU HB2 HA 0.100000 1.00800 0 1182 71 LEU CG CT -0.100000 12.0110 0 1183 71 LEU HG HA 0.100000 1.00800 0 1184 71 LEU CD1 CT -0.300000 12.0110 0 1185 71 LEU HD11 HA 0.100000 1.00800 0 1186 71 LEU HD12 HA 0.100000 1.00800 0 1187 71 LEU HD13 HA 0.100000 1.00800 0 1188 71 LEU CD2 CT -0.300000 12.0110 0 1189 71 LEU HD21 HA 0.100000 1.00800 0 1190 71 LEU HD22 HA 0.100000 1.00800 0 1191 71 LEU HD23 HA 0.100000 1.00800 0 1192 71 LEU C C 0.480000 12.0110 0 1193 71 LEU O O -0.480000 15.9990 0 1194 72 ARG N NH1 -0.360000 14.0070 0 1195 72 ARG HN H 0.260000 1.00800 0 1196 72 ARG CA CT 0.000000E+00 12.0110 0 1197 72 ARG HA HA 0.100000 1.00800 0 1198 72 ARG CB CT -0.200000 12.0110 0 1199 72 ARG HB1 HA 0.100000 1.00800 0 1200 72 ARG HB2 HA 0.100000 1.00800 0 1201 72 ARG CG CT -0.200000 12.0110 0 1202 72 ARG HG1 HA 0.100000 1.00800 0 1203 72 ARG HG2 HA 0.100000 1.00800 0 1204 72 ARG CD CT -0.100000 12.0110 0 1205 72 ARG HD1 HA 0.150000 1.00800 0 1206 72 ARG HD2 HA 0.150000 1.00800 0 1207 72 ARG NE NH1 -0.600000 14.0070 0 1208 72 ARG HE H 0.400000 1.00800 0 1209 72 ARG CZ C 0.600000 12.0110 0 1210 72 ARG NH1 NC2 -0.600000 14.0070 0 1211 72 ARG HH11 HC 0.400000 1.00800 0 1212 72 ARG HH12 HC 0.400000 1.00800 0 1213 72 ARG NH2 NC2 -0.600000 14.0070 0 1214 72 ARG HH21 HC 0.400000 1.00800 0 1215 72 ARG HH22 HC 0.400000 1.00800 0 1216 72 ARG C C 0.140000 12.0110 0 1217 72 ARG OT1 OC -0.570000 15.9990 0 1218 72 ARG OT2 OC -0.570000 15.9990 0 1225 !NBOND: bonds 1 5 5 6 5 7 5 8 8 9 2 1 3 1 4 1 10 11 10 12 12 13 12 14 14 15 14 16 14 17 17 18 20 19 19 12 8 10 21 22 21 23 23 24 23 25 25 26 25 27 25 28 28 29 29 30 29 33 33 34 28 31 31 32 31 35 33 35 35 36 23 37 37 38 19 21 39 40 39 41 41 42 41 43 41 44 44 45 37 39 46 47 46 48 48 49 48 50 50 51 50 52 50 53 53 54 53 55 53 56 56 57 57 58 57 59 57 60 48 61 61 62 44 46 63 64 63 65 65 66 65 67 67 68 67 69 67 70 70 71 70 72 70 73 73 74 73 75 75 76 75 77 65 78 78 79 61 63 80 81 80 82 82 83 82 84 84 85 84 86 86 87 86 88 84 89 89 90 89 91 89 92 86 93 93 94 93 95 93 96 82 97 97 98 78 80 99 100 99 101 101 102 101 103 103 104 103 105 103 106 106 107 107 108 106 109 109 110 107 111 111 112 109 113 113 114 111 115 115 116 113 115 101 117 117 118 97 99 119 120 119 121 121 122 121 123 123 124 123 125 125 126 125 127 125 128 123 129 129 130 129 131 129 132 121 133 133 134 117 119 135 136 135 137 137 138 137 139 139 140 139 141 139 142 142 143 142 144 142 145 145 146 145 147 145 148 148 149 148 150 148 151 151 152 151 153 151 154 137 155 155 156 133 135 157 158 157 159 159 160 159 161 161 162 161 163 163 164 161 165 165 166 165 167 165 168 159 169 169 170 155 157 171 172 171 173 173 174 173 175 175 176 175 177 175 178 178 179 178 180 180 181 180 182 180 183 178 184 184 185 184 186 184 187 173 188 188 189 169 171 190 191 190 192 192 193 192 194 194 195 194 196 196 197 194 198 198 199 198 200 198 201 192 202 202 203 188 190 204 205 204 206 206 207 206 208 206 209 209 210 202 204 211 212 211 213 213 214 213 215 215 216 215 217 215 218 218 219 218 220 218 221 221 222 221 223 221 224 224 225 224 226 224 227 227 228 227 229 227 230 213 231 231 232 209 211 233 234 233 235 235 236 235 237 237 238 237 239 239 240 237 241 241 242 241 243 241 244 235 245 245 246 231 233 247 248 247 249 249 250 249 251 251 252 251 253 253 254 253 255 251 256 256 257 256 258 256 259 253 260 260 261 260 262 260 263 249 264 264 265 245 247 266 267 266 268 268 269 268 270 270 271 270 272 272 273 270 274 274 275 274 276 274 277 268 278 278 279 264 266 280 281 280 282 282 283 282 284 284 285 284 286 284 287 287 288 287 289 289 290 289 291 289 292 287 293 293 294 293 295 293 296 282 297 297 298 278 280 299 300 299 301 301 302 301 303 303 304 303 305 303 306 306 307 306 308 306 309 309 310 309 311 301 312 312 313 297 299 314 315 314 316 316 317 316 318 318 319 318 320 320 321 320 322 320 323 318 324 324 325 324 326 324 327 316 328 328 329 312 314 330 331 330 332 332 333 332 334 334 335 334 336 334 337 337 338 337 339 337 340 340 341 340 342 332 343 343 344 328 330 345 346 346 347 346 348 348 349 348 350 348 351 351 352 351 353 351 354 354 356 354 355 354 345 346 357 357 358 343 345 359 360 359 361 361 362 361 363 363 364 363 365 363 366 366 367 369 368 368 361 357 359 370 371 370 372 372 373 372 374 374 375 374 376 374 377 377 378 377 379 372 380 380 381 368 370 382 383 382 384 384 385 384 386 386 387 386 388 388 389 386 390 390 391 390 392 390 393 384 394 394 395 380 382 396 397 396 398 398 399 398 400 400 401 400 402 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640 651 651 652 637 639 653 654 653 655 655 656 655 657 657 658 657 659 657 660 660 661 660 662 655 663 663 664 651 653 665 666 665 667 667 668 667 669 669 670 669 671 669 672 672 673 672 674 672 675 675 676 675 677 677 678 677 679 667 680 680 681 663 665 682 683 682 684 684 685 684 686 686 687 686 688 686 689 689 690 689 691 689 692 692 693 692 694 694 695 694 696 684 697 697 698 680 682 699 700 699 701 701 702 701 703 703 704 703 705 703 706 706 707 706 708 706 709 709 710 709 711 709 712 712 713 712 714 714 715 715 716 715 717 714 718 718 719 718 720 701 721 721 722 697 699 723 724 723 725 725 726 725 727 727 728 727 729 727 730 730 731 730 732 732 733 732 734 732 735 730 736 736 737 736 738 736 739 725 740 740 741 721 723 742 743 742 744 744 745 744 746 746 747 746 748 748 749 748 750 746 751 751 752 751 753 751 754 748 755 755 756 755 757 755 758 744 759 759 760 740 742 761 762 761 763 763 764 763 765 765 766 765 767 765 768 768 769 769 770 768 771 771 772 769 773 773 774 771 775 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897 900 900 901 900 902 900 903 903 904 903 905 905 906 906 907 906 908 905 909 909 910 909 911 892 912 912 913 888 890 914 915 914 916 916 917 916 918 918 919 918 920 920 921 918 922 922 923 922 924 922 925 916 926 926 927 912 914 928 929 928 930 930 931 930 932 932 933 932 934 932 935 935 936 935 937 937 938 937 939 937 940 935 941 941 942 941 943 941 944 930 945 945 946 926 928 947 948 947 949 949 950 949 951 951 952 951 953 951 954 954 955 957 956 956 949 945 947 958 959 958 960 960 961 960 962 962 963 962 964 962 965 965 966 965 967 960 968 968 969 956 958 970 971 970 972 972 973 972 974 974 975 974 976 974 977 977 978 978 979 977 980 980 981 978 982 982 983 980 984 984 985 982 986 984 986 986 987 987 988 972 989 989 990 968 970 991 992 991 993 993 994 993 995 995 996 995 997 995 998 998 999 998 1000 1000 1001 1000 1002 993 1003 1003 1004 989 991 1005 1006 1005 1007 1007 1008 1007 1009 1009 1010 1009 1011 1011 1012 1011 1013 1009 1014 1014 1015 1014 1016 1014 1017 1011 1018 1018 1019 1018 1020 1018 1021 1007 1022 1022 1023 1003 1005 1024 1025 1024 1026 1026 1027 1026 1028 1028 1029 1028 1030 1028 1031 1031 1032 1031 1033 1031 1034 1034 1035 1034 1036 1036 1037 1036 1038 1026 1039 1039 1040 1022 1024 1041 1042 1041 1043 1043 1044 1043 1045 1045 1046 1045 1047 1045 1048 1048 1049 1048 1050 1048 1051 1051 1052 1051 1053 1051 1054 1054 1055 1054 1056 1054 1057 1057 1058 1057 1059 1057 1060 1043 1061 1061 1062 1039 1041 1063 1064 1063 1065 1065 1066 1065 1067 1067 1068 1067 1069 1067 1070 1070 1071 1070 1072 1070 1073 1073 1074 1073 1075 1065 1076 1076 1077 1061 1063 1078 1079 1078 1080 1080 1081 1080 1082 1082 1083 1082 1084 1082 1085 1085 1086 1088 1087 1087 1080 1076 1078 1089 1090 1089 1091 1091 1092 1091 1093 1093 1094 1093 1095 1095 1096 1093 1097 1097 1098 1097 1099 1097 1100 1091 1101 1101 1102 1087 1089 1103 1104 1103 1105 1105 1106 1105 1107 1107 1108 1107 1109 1107 1110 1110 1111 1110 1112 1112 1113 1112 1114 1112 1115 1110 1116 1116 1117 1116 1118 1116 1119 1105 1120 1120 1121 1101 1103 1122 1123 1122 1124 1124 1125 1124 1126 1126 1127 1126 1128 1126 1129 1129 1130 1130 1131 1130 1134 1134 1135 1129 1132 1132 1133 1132 1136 1134 1136 1136 1137 1124 1138 1138 1139 1120 1122 1140 1141 1140 1142 1142 1143 1142 1144 1144 1145 1144 1146 1144 1147 1147 1148 1147 1149 1149 1150 1149 1151 1149 1152 1147 1153 1153 1154 1153 1155 1153 1156 1142 1157 1157 1158 1138 1140 1159 1160 1159 1161 1161 1162 1161 1163 1163 1164 1163 1165 1165 1166 1165 1167 1165 1168 1163 1169 1169 1170 1169 1171 1169 1172 1161 1173 1173 1174 1157 1159 1175 1176 1175 1177 1177 1178 1177 1179 1179 1180 1179 1181 1179 1182 1182 1183 1182 1184 1184 1185 1184 1186 1184 1187 1182 1188 1188 1189 1188 1190 1188 1191 1177 1192 1192 1193 1173 1175 1194 1195 1194 1196 1196 1197 1196 1198 1198 1199 1198 1200 1198 1201 1201 1202 1201 1203 1201 1204 1204 1205 1204 1206 1204 1207 1207 1208 1207 1209 1209 1210 1210 1211 1210 1212 1209 1213 1213 1214 1213 1215 1196 1216 1192 1194 1216 1217 1216 1218 2233 !NTHETA: angles 1 5 6 1 5 7 1 5 8 6 5 7 6 5 8 7 5 8 5 8 9 2 1 3 3 1 4 3 1 5 2 1 4 2 1 5 4 1 5 11 10 12 10 12 13 10 12 14 10 12 19 13 12 14 13 12 19 12 14 15 12 14 16 12 14 17 14 12 19 15 14 16 15 14 17 16 14 17 14 17 18 20 19 12 5 8 10 9 8 10 8 10 12 8 10 11 22 21 23 21 23 24 21 23 25 21 23 37 24 23 25 24 23 37 23 25 26 23 25 27 23 25 28 25 23 37 26 25 27 26 25 28 27 25 28 25 28 29 25 28 31 28 29 30 28 29 33 29 28 31 30 29 33 29 33 34 29 33 35 34 33 35 28 31 32 28 31 35 32 31 35 31 35 33 31 35 36 33 35 36 23 37 38 12 19 21 20 19 21 19 21 23 19 21 22 40 39 41 39 41 42 39 41 43 39 41 44 42 41 43 42 41 44 43 41 44 41 44 45 23 37 39 38 37 39 37 39 41 37 39 40 47 46 48 46 48 49 46 48 50 46 48 61 49 48 50 49 48 61 48 50 51 48 50 52 48 50 53 50 48 61 51 50 52 51 50 53 52 50 53 50 53 54 50 53 55 50 53 56 54 53 55 54 53 56 55 53 56 53 56 57 56 57 58 56 57 59 56 57 60 58 57 59 58 57 60 59 57 60 48 61 62 41 44 46 45 44 46 44 46 48 44 46 47 64 63 65 63 65 66 63 65 67 63 65 78 66 65 67 66 65 78 65 67 68 65 67 69 65 67 70 67 65 78 68 67 69 68 67 70 69 67 70 67 70 71 67 70 72 67 70 73 71 70 72 71 70 73 72 70 73 70 73 74 70 73 75 74 73 75 73 75 76 73 75 77 76 75 77 65 78 79 48 61 63 62 61 63 61 63 65 61 63 64 81 80 82 80 82 83 80 82 84 80 82 97 83 82 84 83 82 97 82 84 85 82 84 86 82 84 89 84 82 97 85 84 86 85 84 89 84 86 87 84 86 88 86 84 89 84 86 93 87 86 88 87 86 93 88 86 93 84 89 90 84 89 91 84 89 92 90 89 91 90 89 92 91 89 92 86 93 94 86 93 95 86 93 96 94 93 95 94 93 96 95 93 96 82 97 98 65 78 80 79 78 80 78 80 82 78 80 81 100 99 101 99 101 102 99 101 103 99 101 117 102 101 103 102 101 117 101 103 104 101 103 105 101 103 106 103 101 117 104 103 105 104 103 106 105 103 106 103 106 107 103 106 109 106 107 108 107 106 109 106 107 111 108 107 111 106 109 110 106 109 113 110 109 113 107 111 112 107 111 115 112 111 115 109 113 114 109 113 115 114 113 115 111 115 116 111 115 113 116 115 113 101 117 118 82 97 99 98 97 99 97 99 101 97 99 100 120 119 121 119 121 122 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161 165 161 165 166 161 165 167 161 165 168 166 165 167 166 165 168 167 165 168 159 169 170 137 155 157 156 155 157 155 157 159 155 157 158 172 171 173 171 173 174 171 173 175 171 173 188 174 173 175 174 173 188 173 175 176 173 175 177 173 175 178 175 173 188 176 175 177 176 175 178 177 175 178 175 178 179 175 178 180 175 178 184 179 178 180 179 178 184 178 180 181 178 180 182 178 180 183 180 178 184 181 180 182 181 180 183 182 180 183 178 184 185 178 184 186 178 184 187 185 184 186 185 184 187 186 184 187 173 188 189 159 169 171 170 169 171 169 171 173 169 171 172 191 190 192 190 192 193 190 192 194 190 192 202 193 192 194 193 192 202 192 194 195 192 194 196 192 194 198 194 192 202 195 194 196 195 194 198 194 196 197 196 194 198 194 198 199 194 198 200 194 198 201 199 198 200 199 198 201 200 198 201 192 202 203 173 188 190 189 188 190 188 190 192 188 190 191 205 204 206 204 206 207 204 206 208 204 206 209 207 206 208 207 206 209 208 206 209 206 209 210 192 202 204 203 202 204 202 204 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569 571 570 569 572 571 569 572 569 572 573 569 572 574 569 572 575 573 572 574 573 572 575 574 572 575 572 575 576 572 575 577 572 575 578 576 575 577 576 575 578 577 575 578 575 578 579 575 578 580 575 578 581 579 578 580 579 578 581 580 578 581 564 582 583 552 560 562 561 560 562 560 562 564 560 562 563 585 584 586 584 586 587 584 586 588 584 586 597 587 586 588 587 586 597 586 588 589 586 588 590 586 588 591 588 586 597 589 588 590 589 588 591 590 588 591 588 591 592 588 591 593 588 591 594 592 591 593 592 591 594 593 591 594 591 594 595 591 594 596 595 594 596 586 597 598 564 582 584 583 582 584 582 584 586 582 584 585 600 599 601 599 601 602 599 601 603 599 601 604 602 601 603 602 601 604 603 601 604 601 604 605 586 597 599 598 597 599 597 599 601 597 599 600 607 606 608 606 608 609 606 608 610 606 608 623 609 608 610 609 608 623 608 610 611 608 610 612 608 610 615 610 608 623 611 610 612 611 610 615 610 612 613 610 612 614 612 610 615 610 612 619 613 612 614 613 612 619 614 612 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1165 1167 1163 1165 1168 1165 1163 1169 1166 1165 1167 1166 1165 1168 1167 1165 1168 1163 1169 1170 1163 1169 1171 1163 1169 1172 1170 1169 1171 1170 1169 1172 1171 1169 1172 1161 1173 1174 1142 1157 1159 1158 1157 1159 1157 1159 1161 1157 1159 1160 1176 1175 1177 1175 1177 1178 1175 1177 1179 1175 1177 1192 1178 1177 1179 1178 1177 1192 1177 1179 1180 1177 1179 1181 1177 1179 1182 1179 1177 1192 1180 1179 1181 1180 1179 1182 1181 1179 1182 1179 1182 1183 1179 1182 1184 1179 1182 1188 1183 1182 1184 1183 1182 1188 1182 1184 1185 1182 1184 1186 1182 1184 1187 1184 1182 1188 1185 1184 1186 1185 1184 1187 1186 1184 1187 1182 1188 1189 1182 1188 1190 1182 1188 1191 1189 1188 1190 1189 1188 1191 1190 1188 1191 1177 1192 1193 1161 1173 1175 1174 1173 1175 1173 1175 1177 1173 1175 1176 1195 1194 1196 1194 1196 1197 1194 1196 1198 1194 1196 1216 1197 1196 1198 1197 1196 1216 1196 1198 1199 1196 1198 1200 1196 1198 1201 1198 1196 1216 1199 1198 1200 1199 1198 1201 1200 1198 1201 1198 1201 1202 1198 1201 1203 1198 1201 1204 1202 1201 1203 1202 1201 1204 1203 1201 1204 1201 1204 1205 1201 1204 1206 1201 1204 1207 1205 1204 1206 1205 1204 1207 1206 1204 1207 1204 1207 1208 1204 1207 1209 1208 1207 1209 1207 1209 1210 1207 1209 1213 1209 1210 1211 1209 1210 1212 1210 1209 1213 1211 1210 1212 1209 1213 1214 1209 1213 1215 1214 1213 1215 1177 1192 1194 1193 1192 1194 1192 1194 1196 1192 1194 1195 1196 1216 1217 1196 1216 1218 1217 1216 1218 148 !NPHI: dihedrals 17 14 12 10 28 25 23 21 29 28 25 23 53 50 48 46 56 53 50 48 57 56 53 50 70 67 65 63 73 70 67 65 74 73 70 67 86 84 82 80 93 86 84 82 106 103 101 99 107 106 103 101 125 123 121 119 142 139 137 135 145 142 139 137 148 145 142 139 151 148 145 142 163 161 159 157 178 175 173 171 180 178 175 173 196 194 192 190 218 215 213 211 221 218 215 213 224 221 218 215 227 224 221 218 239 237 235 233 253 251 249 247 260 253 251 249 272 270 268 266 287 284 282 280 289 287 284 282 306 303 301 299 309 306 303 301 310 309 306 303 320 318 316 314 337 334 332 330 340 337 334 332 341 340 337 334 366 363 361 359 377 374 372 370 378 377 374 372 388 386 384 382 402 400 398 396 409 402 400 398 422 419 417 415 425 422 419 417 426 425 422 419 437 434 432 430 438 437 434 432 450 448 446 444 467 464 462 460 470 467 464 462 473 470 467 464 476 473 470 467 499 496 494 492 502 499 496 494 505 502 499 496 508 505 502 499 520 518 516 514 527 520 518 516 540 537 535 533 543 540 537 535 544 543 540 537 557 554 552 550 558 557 554 552 569 566 564 562 572 569 566 564 575 572 569 566 578 575 572 569 591 588 586 584 594 591 588 586 595 594 591 588 612 610 608 606 619 612 610 608 660 657 655 653 661 660 657 655 672 669 667 665 675 672 669 667 676 675 672 669 689 686 684 682 692 689 686 684 693 692 689 686 706 703 701 699 709 706 703 701 712 709 706 703 714 712 709 706 730 727 725 723 732 730 727 725 748 746 744 742 755 748 746 744 768 765 763 761 769 768 765 763 805 802 800 798 808 805 802 800 811 808 805 802 814 811 808 805 827 824 822 820 830 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21 37 25 28 25 29 31 29 33 28 30 31 35 28 32 33 29 35 34 28 29 33 35 29 33 35 31 33 35 31 28 35 31 28 29 31 28 29 33 26 27 23 28 35 31 33 36 20 19 21 23 22 21 19 12 12 19 21 23 42 43 39 44 38 37 39 41 40 39 37 23 23 37 39 41 49 46 61 50 51 52 48 53 54 55 50 56 58 59 56 60 45 44 46 48 47 46 44 41 41 44 46 48 66 63 78 67 73 70 74 75 75 73 76 77 70 73 75 76 68 69 65 70 71 72 67 73 62 61 63 65 64 63 61 48 48 61 63 65 83 80 97 84 85 82 89 86 87 88 84 93 90 91 84 92 94 95 86 96 79 78 80 82 81 80 78 65 65 78 80 82 102 99 117 103 104 105 101 106 110 109 113 115 114 113 115 111 116 115 111 107 112 111 107 106 108 107 106 109 103 106 109 113 106 107 111 115 107 111 115 113 111 115 113 109 115 113 109 106 113 109 106 107 109 106 107 111 98 97 99 101 100 99 97 82 82 97 99 101 122 119 133 123 124 121 125 129 126 127 123 128 130 131 123 132 118 117 119 121 120 119 117 101 101 117 119 121 138 135 155 139 140 141 137 142 143 144 139 145 146 147 142 148 149 150 145 151 152 153 148 154 134 133 135 137 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569 575 576 577 572 578 579 580 575 581 561 560 562 564 563 562 560 552 552 560 562 564 587 584 597 588 594 591 595 596 589 590 586 591 592 593 588 594 583 582 584 586 585 584 582 564 564 582 584 586 602 603 599 604 598 597 599 601 600 599 597 586 586 597 599 601 609 606 623 610 611 608 615 612 613 614 610 619 616 617 610 618 620 621 612 622 605 604 606 608 607 606 604 601 601 604 606 608 627 625 637 628 629 630 626 631 632 633 628 634 636 635 631 625 624 623 625 626 626 625 623 634 608 623 625 626 641 639 651 642 643 644 640 645 646 647 642 648 650 649 645 639 638 637 639 640 640 639 637 648 626 637 639 640 656 653 663 657 660 657 661 662 658 659 655 660 652 651 653 655 654 653 651 640 640 651 653 655 668 665 680 669 675 672 676 677 677 675 678 679 672 675 677 678 670 671 667 672 673 674 669 675 664 663 665 667 666 665 663 655 655 663 665 667 685 682 697 686 692 689 693 694 694 692 695 696 689 692 694 695 687 688 684 689 690 691 686 692 681 680 682 684 683 682 680 667 667 680 682 684 702 699 721 703 712 709 714 713 714 712 715 718 715 714 716 717 718 714 719 720 712 714 715 716 712 714 718 719 714 715 713 712 704 705 701 706 707 708 703 709 710 711 706 714 698 697 699 701 700 699 697 684 684 697 699 701 726 723 740 727 731 727 732 736 728 729 725 730 733 734 730 735 737 738 730 739 722 721 723 725 724 723 721 701 701 721 723 725 745 742 759 746 747 744 751 748 749 750 746 755 752 753 746 754 756 757 748 758 741 740 742 744 743 742 740 725 725 740 742 744 764 761 779 765 766 767 763 768 772 771 775 777 776 775 777 773 778 777 773 769 774 773 769 768 770 769 768 771 765 768 771 775 768 769 773 777 769 773 777 775 773 777 775 771 777 775 771 768 775 771 768 769 771 768 769 773 760 759 761 763 762 761 759 744 744 759 761 763 784 781 789 785 786 787 783 788 780 779 781 783 782 781 779 763 763 779 781 783 794 795 791 796 790 789 791 793 792 791 789 783 783 789 791 793 801 798 818 802 803 804 800 805 806 807 802 808 809 810 805 811 812 813 808 814 815 816 811 817 797 796 798 800 799 798 796 793 793 796 798 800 823 820 835 824 830 827 831 832 832 830 833 834 827 830 832 833 825 826 822 827 828 829 824 830 819 818 820 822 821 820 818 800 800 818 820 822 840 837 854 841 845 841 846 850 842 843 839 844 847 848 844 849 851 852 844 853 836 835 837 839 838 837 835 822 822 835 837 839 859 856 869 860 866 863 867 868 861 862 858 863 864 865 860 866 855 854 856 858 857 856 854 839 839 854 856 858 874 871 881 875 878 875 879 880 876 877 873 878 870 869 871 873 872 871 869 858 858 869 871 873 886 887 883 888 882 881 883 885 884 883 881 873 873 881 883 885 893 890 912 894 903 900 905 904 905 903 906 909 906 905 907 908 909 905 910 911 903 905 906 907 903 905 909 910 905 906 904 903 895 896 892 897 898 899 894 900 901 902 897 905 889 888 890 892 891 890 888 885 885 888 890 892 917 914 926 918 919 916 920 922 923 924 918 925 913 912 914 916 915 914 912 892 892 912 914 916 931 928 945 932 936 932 937 941 933 934 930 935 938 939 935 940 942 943 935 944 927 926 928 930 929 928 926 916 916 926 928 930 950 947 956 951 952 953 949 954 946 945 947 949 948 947 945 930 930 945 947 949 961 958 968 962 965 962 966 967 963 964 960 965 957 956 958 960 959 958 956 949 949 956 958 960 973 970 989 974 975 976 972 977 981 980 984 986 985 984 986 982 987 986 982 978 983 982 978 977 979 978 977 980 974 977 980 984 977 978 982 986 978 982 986 984 982 986 984 980 986 984 980 977 984 980 977 978 980 977 978 982 969 968 970 972 971 970 968 960 960 968 970 972 994 991 1003 995 998 995 999 1000 1000 998 1001 1002 995 998 1000 1001 996 997 993 998 990 989 991 993 992 991 989 972 972 989 991 993 1008 1005 1022 1009 1010 1007 1014 1011 1012 1013 1009 1018 1015 1016 1009 1017 1019 1020 1011 1021 1004 1003 1005 1007 1006 1005 1003 993 993 1003 1005 1007 1027 1024 1039 1028 1034 1031 1035 1036 1036 1034 1037 1038 1031 1034 1036 1037 1029 1030 1026 1031 1032 1033 1028 1034 1023 1022 1024 1026 1025 1024 1022 1007 1007 1022 1024 1026 1044 1041 1061 1045 1046 1047 1043 1048 1049 1050 1045 1051 1052 1053 1048 1054 1055 1056 1051 1057 1058 1059 1054 1060 1040 1039 1041 1043 1042 1041 1039 1026 1026 1039 1041 1043 1066 1063 1076 1067 1073 1070 1074 1075 1068 1069 1065 1070 1071 1072 1067 1073 1062 1061 1063 1065 1064 1063 1061 1043 1043 1061 1063 1065 1081 1078 1087 1082 1083 1084 1080 1085 1077 1076 1078 1080 1079 1078 1076 1065 1065 1076 1078 1080 1092 1089 1101 1093 1094 1091 1095 1097 1098 1099 1093 1100 1088 1087 1089 1091 1090 1089 1087 1080 1080 1087 1089 1091 1106 1103 1120 1107 1111 1107 1112 1116 1108 1109 1105 1110 1113 1114 1110 1115 1117 1118 1110 1119 1102 1101 1103 1105 1104 1103 1101 1091 1091 1101 1103 1105 1125 1122 1138 1126 1129 1126 1130 1132 1130 1134 1129 1131 1132 1136 1129 1133 1134 1130 1136 1135 1129 1130 1134 1136 1130 1134 1136 1132 1134 1136 1132 1129 1136 1132 1129 1130 1132 1129 1130 1134 1127 1128 1124 1129 1136 1132 1134 1137 1121 1120 1122 1124 1123 1122 1120 1105 1105 1120 1122 1124 1143 1140 1157 1144 1148 1144 1149 1153 1145 1146 1142 1147 1150 1151 1147 1152 1154 1155 1147 1156 1139 1138 1140 1142 1141 1140 1138 1124 1124 1138 1140 1142 1162 1159 1173 1163 1164 1161 1165 1169 1166 1167 1163 1168 1170 1171 1163 1172 1158 1157 1159 1161 1160 1159 1157 1142 1142 1157 1159 1161 1178 1175 1192 1179 1183 1179 1184 1188 1180 1181 1177 1182 1185 1186 1182 1187 1189 1190 1182 1191 1174 1173 1175 1177 1176 1175 1173 1161 1161 1173 1175 1177 1197 1194 1216 1198 1207 1204 1209 1208 1209 1207 1210 1213 1210 1209 1211 1212 1213 1209 1214 1215 1207 1209 1210 1211 1207 1209 1213 1214 1209 1210 1208 1207 1199 1200 1196 1201 1202 1203 1198 1204 1205 1206 1201 1209 1193 1192 1194 1196 1195 1194 1192 1177 1177 1192 1194 1196 1216 1196 1218 1217 0 !NDON: donors 0 !NACC: acceptors 576 !NNB 90 91 92 94 95 96 90 91 92 94 95 96 87 88 94 95 96 87 88 94 95 96 87 88 94 95 96 90 91 92 87 88 90 91 92 87 88 90 91 92 87 88 115 113 111 109 107 106 130 131 132 130 131 132 130 131 132 126 127 128 126 127 128 126 127 128 185 186 187 179 185 186 187 179 185 186 187 179 181 182 183 179 181 182 183 179 181 182 183 179 257 258 259 261 262 263 257 258 259 261 262 263 254 255 261 262 263 254 255 261 262 263 254 255 261 262 263 257 258 259 254 255 257 258 259 254 255 257 258 259 254 255 294 295 296 288 294 295 296 288 294 295 296 288 290 291 292 288 290 291 292 288 290 291 292 288 325 326 327 325 326 327 325 326 327 321 322 323 321 322 323 321 322 323 406 407 408 410 411 412 406 407 408 410 411 412 403 404 410 411 412 403 404 410 411 412 403 404 410 411 412 406 407 408 403 404 406 407 408 403 404 406 407 408 403 404 455 456 457 455 456 457 455 456 457 451 452 453 451 452 453 451 452 453 524 525 526 528 529 530 524 525 526 528 529 530 521 522 528 529 530 521 522 528 529 530 521 522 528 529 530 524 525 526 521 522 524 525 526 521 522 524 525 526 521 522 616 617 618 620 621 622 616 617 618 620 621 622 613 614 620 621 622 613 614 620 621 622 613 614 620 621 622 616 617 618 613 614 616 617 618 613 614 616 617 618 613 614 737 738 739 731 737 738 739 731 737 738 739 731 733 734 735 731 733 734 735 731 733 734 735 731 752 753 754 756 757 758 752 753 754 756 757 758 749 750 756 757 758 749 750 756 757 758 749 750 756 757 758 752 753 754 749 750 752 753 754 749 750 752 753 754 749 750 777 775 773 771 769 768 851 852 853 845 851 852 853 845 851 852 853 845 847 848 849 845 847 848 849 845 847 848 849 845 942 943 944 936 942 943 944 936 942 943 944 936 938 939 940 936 938 939 940 936 938 939 940 936 986 984 982 980 978 977 1015 1016 1017 1019 1020 1021 1015 1016 1017 1019 1020 1021 1012 1013 1019 1020 1021 1012 1013 1019 1020 1021 1012 1013 1019 1020 1021 1015 1016 1017 1012 1013 1015 1016 1017 1012 1013 1015 1016 1017 1012 1013 1117 1118 1119 1111 1117 1118 1119 1111 1117 1118 1119 1111 1113 1114 1115 1111 1113 1114 1115 1111 1113 1114 1115 1111 1154 1155 1156 1148 1154 1155 1156 1148 1154 1155 1156 1148 1150 1151 1152 1148 1150 1151 1152 1148 1150 1151 1152 1148 1170 1171 1172 1170 1171 1172 1170 1171 1172 1166 1167 1168 1166 1167 1168 1166 1167 1168 1189 1190 1191 1183 1189 1190 1191 1183 1189 1190 1191 1183 1185 1186 1187 1183 1185 1186 1187 1183 1185 1186 1187 1183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 12 12 17 22 27 27 32 37 42 42 42 42 42 42 42 42 42 42 43 44 44 45 45 46 46 47 47 48 48 48 48 48 48 48 48 48 48 48 51 54 57 57 60 63 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 70 74 78 78 82 86 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 96 102 102 107 112 117 117 122 127 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 132 136 140 144 144 148 152 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 159 162 165 165 168 171 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 174 180 186 186 191 196 201 201 206 211 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 216 219 222 225 225 228 231 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 234 240 246 246 251 256 261 261 266 271 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 276 282 288 288 293 298 303 303 308 313 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 318 322 326 330 330 334 338 342 342 342 342 342 342 342 342 342 342 348 354 354 359 364 369 369 374 379 384 384 384 384 384 384 384 384 384 384 385 386 386 387 387 388 388 389 389 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 390 394 398 402 402 406 410 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 414 418 422 426 426 430 434 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 438 439 440 440 441 441 442 442 443 443 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 444 450 456 456 461 466 471 471 476 481 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 486 490 494 498 498 502 506 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 510 514 518 522 522 526 530 534 534 534 534 534 534 534 534 534 534 537 540 543 543 546 549 552 552 552 552 552 552 552 552 552 552 552 552 552 556 560 564 564 568 572 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 576 504 0 !NGRP 0 0 0 4 0 0 7 0 0 9 0 0 11 0 0 13 0 0 16 0 0 18 0 0 20 0 0 22 0 0 24 0 0 27 0 0 28 0 0 30 0 0 32 0 0 34 0 0 36 0 0 38 0 0 40 0 0 43 0 0 45 0 0 47 0 0 49 0 0 52 0 0 55 0 0 56 0 0 60 0 0 62 0 0 64 0 0 66 0 0 69 0 0 72 0 0 74 0 0 77 0 0 79 0 0 81 0 0 83 0 0 85 0 0 88 0 0 92 0 0 96 0 0 98 0 0 100 0 0 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401 0 0 404 0 0 408 0 0 412 0 0 414 0 0 416 0 0 418 0 0 421 0 0 424 0 0 425 0 0 426 0 0 427 0 0 429 0 0 431 0 0 433 0 0 436 0 0 438 0 0 441 0 0 443 0 0 445 0 0 447 0 0 449 0 0 453 0 0 457 0 0 459 0 0 461 0 0 463 0 0 466 0 0 469 0 0 472 0 0 475 0 0 479 0 0 481 0 0 483 0 0 485 0 0 489 0 0 491 0 0 493 0 0 495 0 0 498 0 0 501 0 0 504 0 0 507 0 0 511 0 0 513 0 0 515 0 0 517 0 0 519 0 0 522 0 0 526 0 0 530 0 0 532 0 0 534 0 0 536 0 0 539 0 0 542 0 0 544 0 0 547 0 0 549 0 0 551 0 0 553 0 0 556 0 0 559 0 0 561 0 0 563 0 0 565 0 0 568 0 0 571 0 0 574 0 0 577 0 0 581 0 0 583 0 0 585 0 0 587 0 0 590 0 0 593 0 0 594 0 0 595 0 0 596 0 0 598 0 0 600 0 0 603 0 0 605 0 0 607 0 0 609 0 0 611 0 0 614 0 0 618 0 0 622 0 0 624 0 0 625 0 0 627 0 0 630 0 0 633 0 0 636 0 0 638 0 0 639 0 0 641 0 0 644 0 0 647 0 0 650 0 0 652 0 0 654 0 0 656 0 0 659 0 0 662 0 0 664 0 0 666 0 0 668 0 0 671 0 0 674 0 0 676 0 0 679 0 0 681 0 0 683 0 0 685 0 0 688 0 0 691 0 0 693 0 0 696 0 0 698 0 0 700 0 0 702 0 0 705 0 0 708 0 0 711 0 0 713 0 0 714 0 0 717 0 0 720 0 0 722 0 0 724 0 0 726 0 0 729 0 0 731 0 0 735 0 0 739 0 0 741 0 0 743 0 0 745 0 0 747 0 0 750 0 0 754 0 0 758 0 0 760 0 0 762 0 0 764 0 0 767 0 0 768 0 0 770 0 0 772 0 0 774 0 0 776 0 0 778 0 0 780 0 0 782 0 0 784 0 0 788 0 0 790 0 0 792 0 0 795 0 0 797 0 0 799 0 0 801 0 0 804 0 0 807 0 0 810 0 0 813 0 0 817 0 0 819 0 0 821 0 0 823 0 0 826 0 0 829 0 0 831 0 0 834 0 0 836 0 0 838 0 0 840 0 0 843 0 0 845 0 0 849 0 0 853 0 0 855 0 0 857 0 0 859 0 0 862 0 0 865 0 0 866 0 0 867 0 0 868 0 0 870 0 0 872 0 0 874 0 0 877 0 0 880 0 0 882 0 0 884 0 0 887 0 0 889 0 0 891 0 0 893 0 0 896 0 0 899 0 0 902 0 0 904 0 0 905 0 0 908 0 0 911 0 0 913 0 0 915 0 0 917 0 0 919 0 0 921 0 0 925 0 0 927 0 0 929 0 0 931 0 0 934 0 0 936 0 0 940 0 0 944 0 0 946 0 0 948 0 0 950 0 0 953 0 0 955 0 0 957 0 0 959 0 0 961 0 0 964 0 0 967 0 0 969 0 0 971 0 0 973 0 0 976 0 0 977 0 0 979 0 0 981 0 0 983 0 0 985 0 0 986 0 0 988 0 0 990 0 0 992 0 0 994 0 0 997 0 0 999 0 0 1002 0 0 1004 0 0 1006 0 0 1008 0 0 1010 0 0 1013 0 0 1017 0 0 1021 0 0 1023 0 0 1025 0 0 1027 0 0 1030 0 0 1033 0 0 1035 0 0 1038 0 0 1040 0 0 1042 0 0 1044 0 0 1047 0 0 1050 0 0 1053 0 0 1056 0 0 1060 0 0 1062 0 0 1064 0 0 1066 0 0 1069 0 0 1072 0 0 1073 0 0 1074 0 0 1075 0 0 1077 0 0 1079 0 0 1081 0 0 1084 0 0 1086 0 0 1088 0 0 1090 0 0 1092 0 0 1094 0 0 1096 0 0 1100 0 0 1102 0 0 1104 0 0 1106 0 0 1109 0 0 1111 0 0 1115 0 0 1119 0 0 1121 0 0 1123 0 0 1125 0 0 1128 0 0 1129 0 0 1131 0 0 1133 0 0 1135 0 0 1137 0 0 1139 0 0 1141 0 0 1143 0 0 1146 0 0 1148 0 0 1152 0 0 1156 0 0 1158 0 0 1160 0 0 1162 0 0 1164 0 0 1168 0 0 1172 0 0 1174 0 0 1176 0 0 1178 0 0 1181 0 0 1183 0 0 1187 0 0 1191 0 0 1193 0 0 1195 0 0 1197 0 0 1200 0 0 1203 0 0 1206 0 0 1208 0 0 1209 0 0 1212 0 0 1215 0 0 !@copper.psf PSF 6 !NTITLE REMARKS FILENAME="copper.psf" REMARKS file copper.param REMARKS nonbonded parameters for common ions REMARKS new parameters derived from literature for single atom species REMARKS PDA 02/09/99 REMARKS DATE:06-Jan-03 17:55:13 created by user: clore 1 !NATOM 1 73 CU2 CU+2 CU+2 2.00000 63.5460 0 0 !NBOND: bonds 0 !NTHETA: angles 0 !NPHI: dihedrals 0 !NIMPHI: impropers 0 !NDON: donors 0 !NACC: acceptors 0 !NNB 0 1 0 !NGRP 0 0 0 end parameter @TOPPAR:parallhdg_new.pro !@copper.param remarks file copper.param remarks nonbonded parameters for common ions remarks new parameters derived from literature for single atom species remarks PDA 02/09/99 set echo=off end ! eps sigma eps(1:4) sigma(1:4) ! (kcal/mol) (A) (kcal/mol) (A) ! -------------------------------------- {- neutral radii -} {- from: Teatum, Gschneider & Waber. (1960) Compilation of calculated data useful in predicting metallurgical behaviour of the elements in binary alloy systems, LE-2345, Los Alamos Scientific Laboratory -} NONBonded CU 0.01 2.277 0.01 2.277 {- ionic radii -} {- from: Shannon (1976) Revised effective ionic radii in halides and chalcogenides, Acta Cryst. A32, 751. -} NONBonded CU+1 0.01 1.621 0.01 1.621 NONBonded CU+2 0.01 1.550 0.01 1.550 set echo=on end end !@atcun_patch.inp end topology autogenerate angles=true end mass AH1 14.007 mass FCU 63.0 autogenerate angles=true end mass AH1 14.007 mass FCU 63.0 PREsidue FCU ADD BOND 4CU+2 1N ADD BOND 4CU+2 2N ADD BOND 4CU+2 3N ADD BOND 4CU+2 3ND1 end PREsidue NGLY delete atom HT1 end modify atom N type=NH3 charge=0.00 end end PREsidue 2POS delete atom HN end modify atom N type=AH1 charge=0.00 end end PREsidue 3POS delete atom HN end modify atom N type=NH1 charge=0.00 end end PRESidue HISE ! Patch to change doubly protonated HIS to singly ! protonated histidine (HE2) ! has to be patched as REFErence=NIL= delete atom hd1 end end end param ! gly is NH3 afterwards ! ser is AH1 afterwards ! his is NH1 afterwards ! ring is NA afterwards bond NH3 CU+2 $kbon 2.047 bond AH1 CU+2 $kbon 1.904 bond NH1 CU+2 $kbon 1.950 bond NA CU+2 $kbon 1.962 angle NH3 CU+2 NH1 $kbon 165.0 angle AH1 CU+2 NA $kbon 176.0 bond H AH1 $kbon 0.98 bond HC AH1 $kbon 0.98 bond C AH1 $kbon 1.305 bond CT AH1 $kbon 1.49 angle H AH1 H $kang 107.5 angle H AH1 C $kang 120.0 angle H AH1 CT $kang 120.0 angle HA C AH1 $kang 120.0 angle HA CT AH1 $kang 109.5 angle C C AH1 $kang 108.6 angle C CT AH1 $kang 109.5 ! changed to support angle database JJK angle C AH1 C $kang 119.1 angle C AH1 CT $kang 120.0 !corrected by JK unq. ARG angle CT C AH1 $kang 117.5 angle CT CT AH1 $kang 109.5 angle AH1 C NC2 $kang 120.0 !corrected by JK angle AH1 C NR $kang 117.0 angle AH1 C O $kang 121.25 !corrected by JK (pept planarity) improper H X X AH1 $kpla 0 0.0 improper HC X X AH1 $kpla 0 0.0 improper C X X AH1 $kpla 0 0.0 improper CT X X AH1 $kpla 0 0.0 improper AH1 X X AH1 $kpla 0 0.0 improper AH1 X X NR $kpla 0 0.0 improper AH1 CT NC2 HC $kpla 0 0.0 ! Arg improper CT C AH1 CT $kback 0 180.0 ! peptide omega-- improper O C AH1 CT $kback 0 0.0 ! CO peptide planarity improper H AH1 C CT $kback 0 0.0 ! NH peptide planarity improper C CT CT AH1 $kback 0 180.0 ! trans peptide bond improper C CT AH1 CT $kback 0 180.0 ! cis peptide bond improper HA AH1 C CT $kchi 0 65.977 ! CA chirality improper HA C AH1 CT $kchi 0 65.977 ! D CA chirality improper HA HA AH1 C $kchi 0 -70.874 ! stereo GLY CA improper HA HA C AH1 $kchi 0 -70.874 ! methylene gly improper HA HA CT AH1 $kchi 0 -70.874 ! methylene arg nonbonded AH1 0.1592 2.7618 0.1592 2.7618 end patch NGLY reference = NIL = ( resid -3 ) end patch 2POS reference = NIL = ( resid -2 ) end patch 3POS reference = NIL = ( resid -1 ) end patch HISE reference = NIL = ( resid -1 ) end patch FCU reference = 1 = ( resid -3 ) {gly} reference = 2 = ( resid -2 ) {ser} reference = 3 = ( resid -1 ) {his} reference = 4 = ( resid 73 ) {copper} end coor !@ub-anneal_2.pdb REMARK FILENAME="/net/ernst/usr2/nikolai/cns_logan_polished_test/results/ub-a" REMARK The macromolecule has 77 residues REMARK Trial structure 2 of 2 structures REMARK Molecular dynamics scheme : torsion; torsion; minimize REMARK High temperature dynamics : REMARK temp: 50000 steps: 0 time(ps): 0 REMARK 1st cooling stage : REMARK temp: 2000->0 steps: 10000 time(ps): 10 temp step: 50 REMARK 2nd cooling stage not used: REMARK a total 1856 steps of minimization REMARK VDW scale factors 0.1; 0.1->1; 1 REMARK 0 NOEs in 0 class(es) with scale factors of 150; 150; 75 REMARK averaging function(s): NA REMARK 0 3-bond j-couplings in 0 class(es) with REMARK scale factor(s) of NA REMARK 0 1-bond j-couplings in 0 class(es) with REMARK scale factor(s) of NA REMARK 0 carbon chemical shifts in 0 class(es) with REMARK scale factor(s) of NA REMARK 0 proton chemical shifts in 0 class(es) with REMARK scale factor(s) of NA REMARK 0 diffusion anisotropy restraints in 0 class(es) with REMARK scale factor(s) of NA REMARK 0 susceptability anisotropy restraints in 0 class(es) with REMARK scale factor(s) of NA REMARK 0 dihedral restraints with scale factors of 100; 200; 400 REMARK 0 planarity restraints with a scale factor of NA REMARK NCS restraints not used. REMARK =============================================================== REMARK bond, angles, improp, vdw(<1.6), dihed REMARK violations : 6 5 0 10 52 REMARK RMSD : 0.0086 0.819 0.718 29.308 REMARK =============================================================== REMARK noe, cdih, coup, oneb, carb-a, carb-b, REMARK violations : 52 0 0 0 0 ----- REMARK RMSD : 29.308 0.000 0.000 0.000 0.000 0.000 REMARK 0.2/2 viol.: 52 0 0 REMARK =============================================================== REMARK dani, sani REMARK violations : 0 0 REMARK RMSD : 0.000 0.000 REMARK .2/.1 viol.: 0 0 REMARK =============================================================== REMARK Protons violations, rmsd REMARK all : 0 0.000 REMARK class 1: 0 0.000 REMARK class 2: 0 0.000 REMARK class 3: 0 0.000 REMARK class 4: 0 0.000 REMARK =============================================================== REMARK overall = 646.087 REMARK bon = 88.5495 REMARK ang = 226.937 REMARK imp = 46.4789 REMARK vdw = 160.751 REMARK harm = 0 REMARK noe = 0 REMARK coup = 0 REMARK oneb = 0 REMARK carb = 0 REMARK prot = 0 REMARK dani = 0 REMARK sani = 0 REMARK cdih = 0 REMARK ncs = 0 REMARK =============================================================== REMARK DATE:21-Sep-01 23:34:40 created by user: nikolai REMARK VERSION:1.0 ATOM 1 CA GLY -3 15.486 4.371 -0.534 1.00 0.00 ATOM 2 HA1 GLY -3 14.561 4.740 -0.953 1.00 0.00 ATOM 3 HA2 GLY -3 16.226 5.156 -0.571 1.00 0.00 ATOM 4 C GLY -3 15.969 3.202 -1.367 1.00 0.00 ATOM 5 O GLY -3 17.116 3.183 -1.815 1.00 0.00 ATOM 6 N GLY -3 15.255 3.994 0.888 1.00 0.00 ATOM 7 HT2 GLY -3 15.577 3.017 1.047 1.00 0.00 ATOM 8 HT3 GLY -3 15.805 4.622 1.507 1.00 0.00 ATOM 9 N SER -2 15.092 2.221 -1.568 1.00 0.00 ATOM 10 CA SER -2 15.431 1.036 -2.344 1.00 0.00 ATOM 11 HA SER -2 14.551 0.416 -2.401 1.00 0.00 ATOM 12 CB SER -2 15.850 1.436 -3.764 1.00 0.00 ATOM 13 HB1 SER -2 15.438 2.407 -3.995 1.00 0.00 ATOM 14 HB2 SER -2 15.470 0.710 -4.466 1.00 0.00 ATOM 15 OG SER -2 17.263 1.500 -3.894 1.00 0.00 ATOM 16 HG SER -2 17.649 0.657 -3.644 1.00 0.00 ATOM 17 C SER -2 16.546 0.245 -1.662 1.00 0.00 ATOM 18 O SER -2 17.166 -0.623 -2.279 1.00 0.00 ATOM 19 N HIS -1 16.800 0.555 -0.392 1.00 0.00 ATOM 20 CA HIS -1 17.846 -0.124 0.368 1.00 0.00 ATOM 21 HA HIS -1 18.746 -0.111 -0.228 1.00 0.00 ATOM 22 CB HIS -1 18.113 0.609 1.686 1.00 0.00 ATOM 23 HB1 HIS -1 18.888 0.088 2.229 1.00 0.00 ATOM 24 HB2 HIS -1 17.209 0.614 2.276 1.00 0.00 ATOM 25 CG HIS -1 18.553 2.031 1.504 1.00 0.00 ATOM 26 ND1 HIS -1 17.781 2.935 0.821 1.00 0.00 ATOM 27 CD2 HIS -1 19.681 2.649 1.931 1.00 0.00 ATOM 28 HD2 HIS -1 20.487 2.206 2.496 1.00 0.00 ATOM 29 CE1 HIS -1 18.445 4.074 0.843 1.00 0.00 ATOM 30 HE1 HIS -1 18.098 4.989 0.385 1.00 0.00 ATOM 31 NE2 HIS -1 19.604 3.951 1.504 1.00 0.00 ATOM 32 HE2 HIS -1 20.340 4.598 1.502 1.00 0.00 ATOM 33 C HIS -1 17.469 -1.576 0.647 1.00 0.00 ATOM 34 O HIS -1 18.166 -2.501 0.226 1.00 0.00 ATOM 35 N GLY 0 16.364 -1.765 1.359 1.00 0.00 ATOM 36 HN GLY 0 15.854 -0.986 1.663 1.00 0.00 ATOM 37 CA GLY 0 15.906 -3.102 1.690 1.00 0.00 ATOM 38 HA1 GLY 0 16.658 -3.593 2.289 1.00 0.00 ATOM 39 HA2 GLY 0 15.765 -3.661 0.777 1.00 0.00 ATOM 40 C GLY 0 14.606 -3.084 2.458 1.00 0.00 ATOM 41 O GLY 0 13.815 -4.026 2.377 1.00 0.00 ATOM 42 N MET 1 14.384 -2.007 3.205 1.00 14.70 ATOM 43 HN MET 1 15.051 -1.292 3.228 1.00 0.00 ATOM 44 CA MET 1 13.173 -1.867 3.987 1.00 9.58 ATOM 45 HA MET 1 13.146 -2.674 4.705 1.00 18.08 ATOM 46 CB MET 1 13.151 -0.543 4.734 1.00 15.53 ATOM 47 HB1 MET 1 13.951 -0.534 5.458 1.00 18.08 ATOM 48 HB2 MET 1 12.211 -0.473 5.247 1.00 18.08 ATOM 49 CG MET 1 13.286 0.686 3.850 1.00 18.33 ATOM 50 HG1 MET 1 12.595 0.601 3.026 1.00 18.08 ATOM 51 HG2 MET 1 14.294 0.732 3.469 1.00 18.08 ATOM 52 SD MET 1 12.929 2.213 4.740 1.00 16.83 ATOM 53 CE MET 1 11.371 2.688 3.994 1.00 9.81 ATOM 54 HE1 MET 1 10.561 2.465 4.673 1.00 18.08 ATOM 55 HE2 MET 1 11.229 2.141 3.073 1.00 18.08 ATOM 56 HE3 MET 1 11.382 3.747 3.785 1.00 18.08 ATOM 57 C MET 1 11.948 -1.963 3.105 1.00 6.78 ATOM 58 O MET 1 11.703 -1.101 2.260 1.00 11.04 ATOM 59 N GLN 2 11.180 -3.013 3.310 1.00 10.15 ATOM 60 HN GLN 2 11.427 -3.663 3.998 1.00 18.08 ATOM 61 CA GLN 2 9.979 -3.217 2.539 1.00 8.89 ATOM 62 HA GLN 2 9.951 -2.470 1.760 1.00 18.08 ATOM 63 CB GLN 2 9.975 -4.610 1.885 1.00 16.48 ATOM 64 HB1 GLN 2 10.988 -4.876 1.627 1.00 18.08 ATOM 65 HB2 GLN 2 9.386 -4.565 0.983 1.00 18.08 ATOM 66 CG GLN 2 9.400 -5.717 2.764 1.00 28.35 ATOM 67 HG1 GLN 2 9.168 -6.569 2.143 1.00 18.08 ATOM 68 HG2 GLN 2 8.494 -5.361 3.232 1.00 18.08 ATOM 69 CD GLN 2 10.362 -6.154 3.846 1.00 40.00 ATOM 70 OE1 GLN 2 11.097 -7.127 3.684 1.00 26.06 ATOM 71 NE2 GLN 2 10.362 -5.435 4.959 1.00 15.80 ATOM 72 HE21 GLN 2 9.747 -4.673 5.018 1.00 18.08 ATOM 73 HE22 GLN 2 10.979 -5.692 5.675 1.00 18.08 ATOM 74 C GLN 2 8.748 -3.064 3.402 1.00 30.66 ATOM 75 O GLN 2 8.813 -2.942 4.625 1.00 9.27 ATOM 76 N ILE 3 7.632 -3.123 2.724 1.00 7.03 ATOM 77 HN ILE 3 7.714 -3.249 1.757 1.00 18.08 ATOM 78 CA ILE 3 6.310 -3.055 3.375 1.00 3.72 ATOM 79 HA ILE 3 6.485 -3.127 4.439 1.00 18.08 ATOM 80 CB ILE 3 5.535 -1.740 3.122 1.00 11.37 ATOM 81 HB ILE 3 4.602 -1.808 3.665 1.00 18.08 ATOM 82 CG1 ILE 3 5.219 -1.527 1.639 1.00 1.48 ATOM 83 HG11 ILE 3 5.305 -2.467 1.115 1.00 18.08 ATOM 84 HG12 ILE 3 5.921 -0.819 1.224 1.00 18.08 ATOM 85 CG2 ILE 3 6.300 -0.558 3.689 1.00 12.58 ATOM 86 HG21 ILE 3 5.821 0.360 3.383 1.00 18.08 ATOM 87 HG22 ILE 3 7.315 -0.576 3.325 1.00 18.08 ATOM 88 HG23 ILE 3 6.302 -0.619 4.768 1.00 18.08 ATOM 89 CD1 ILE 3 3.820 -0.985 1.405 1.00 7.72 ATOM 90 HD11 ILE 3 3.855 -0.196 0.669 1.00 18.08 ATOM 91 HD12 ILE 3 3.427 -0.594 2.333 1.00 18.08 ATOM 92 HD13 ILE 3 3.179 -1.780 1.051 1.00 18.08 ATOM 93 C ILE 3 5.425 -4.236 2.978 1.00 5.33 ATOM 94 O ILE 3 5.655 -4.885 1.956 1.00 7.59 ATOM 95 N PHE 4 4.424 -4.519 3.817 1.00 3.74 ATOM 96 HN PHE 4 4.310 -3.972 4.621 1.00 18.08 ATOM 97 CA PHE 4 3.511 -5.637 3.586 1.00 1.62 ATOM 98 HA PHE 4 3.864 -6.184 2.725 1.00 18.08 ATOM 99 CB PHE 4 3.509 -6.574 4.795 1.00 1.63 ATOM 100 HB1 PHE 4 3.039 -7.507 4.519 1.00 18.08 ATOM 101 HB2 PHE 4 2.946 -6.116 5.595 1.00 18.08 ATOM 102 CG PHE 4 4.879 -6.880 5.313 1.00 14.70 ATOM 103 CD1 PHE 4 5.753 -7.648 4.565 1.00 9.31 ATOM 104 HD1 PHE 4 5.435 -8.030 3.606 1.00 18.08 ATOM 105 CD2 PHE 4 5.296 -6.395 6.541 1.00 9.07 ATOM 106 HD2 PHE 4 4.619 -5.796 7.132 1.00 18.08 ATOM 107 CE1 PHE 4 7.022 -7.928 5.031 1.00 19.49 ATOM 108 HE1 PHE 4 7.694 -8.529 4.438 1.00 18.08 ATOM 109 CE2 PHE 4 6.563 -6.672 7.014 1.00 8.42 ATOM 110 HE2 PHE 4 6.878 -6.289 7.974 1.00 18.08 ATOM 111 CZ PHE 4 7.428 -7.440 6.258 1.00 17.49 ATOM 112 HZ PHE 4 8.420 -7.656 6.624 1.00 18.08 ATOM 113 C PHE 4 2.085 -5.179 3.324 1.00 2.92 ATOM 114 O PHE 4 1.540 -4.348 4.049 1.00 6.43 ATOM 115 N VAL 5 1.479 -5.763 2.301 1.00 0.42 ATOM 116 HN VAL 5 1.977 -6.435 1.783 1.00 18.08 ATOM 117 CA VAL 5 0.088 -5.460 1.955 1.00 1.46 ATOM 118 HA VAL 5 -0.255 -4.685 2.627 1.00 18.08 ATOM 119 CB VAL 5 -0.063 -4.945 0.513 1.00 5.46 ATOM 120 HB VAL 5 0.106 -5.766 -0.164 1.00 18.08 ATOM 121 CG1 VAL 5 -1.472 -4.416 0.282 1.00 0.90 ATOM 122 HG11 VAL 5 -2.046 -5.148 -0.266 1.00 18.08 ATOM 123 HG12 VAL 5 -1.424 -3.498 -0.285 1.00 18.08 ATOM 124 HG13 VAL 5 -1.946 -4.226 1.234 1.00 18.08 ATOM 125 CG2 VAL 5 0.969 -3.867 0.229 1.00 7.45 ATOM 126 HG21 VAL 5 0.867 -3.073 0.954 1.00 18.08 ATOM 127 HG22 VAL 5 0.813 -3.471 -0.763 1.00 18.08 ATOM 128 HG23 VAL 5 1.960 -4.291 0.297 1.00 18.08 ATOM 129 C VAL 5 -0.788 -6.693 2.156 1.00 7.46 ATOM 130 O VAL 5 -0.720 -7.656 1.390 1.00 14.04 ATOM 131 N LYS 6 -1.587 -6.655 3.217 1.00 8.09 ATOM 132 HN LYS 6 -1.566 -5.861 3.791 1.00 18.08 ATOM 133 CA LYS 6 -2.469 -7.761 3.582 1.00 11.94 ATOM 134 HA LYS 6 -1.996 -8.682 3.281 1.00 18.08 ATOM 135 CB LYS 6 -2.644 -7.765 5.104 1.00 4.45 ATOM 136 HB1 LYS 6 -3.414 -7.054 5.365 1.00 18.08 ATOM 137 HB2 LYS 6 -1.715 -7.454 5.558 1.00 18.08 ATOM 138 CG LYS 6 -3.025 -9.113 5.688 1.00 14.19 ATOM 139 HG1 LYS 6 -2.461 -9.885 5.185 1.00 18.08 ATOM 140 HG2 LYS 6 -4.076 -9.272 5.528 1.00 18.08 ATOM 141 CD LYS 6 -2.723 -9.176 7.186 1.00 21.02 ATOM 142 HD1 LYS 6 -2.278 -8.236 7.483 1.00 18.08 ATOM 143 HD2 LYS 6 -2.016 -9.971 7.362 1.00 18.08 ATOM 144 CE LYS 6 -3.960 -9.425 8.057 1.00 28.90 ATOM 145 HE1 LYS 6 -4.301 -8.476 8.445 1.00 18.08 ATOM 146 HE2 LYS 6 -3.669 -10.055 8.884 1.00 18.08 ATOM 147 NZ LYS 6 -5.093 -10.090 7.340 1.00 25.04 ATOM 148 HZ1 LYS 6 -4.935 -10.089 6.317 1.00 18.08 ATOM 149 HZ2 LYS 6 -5.982 -9.589 7.538 1.00 18.08 ATOM 150 HZ3 LYS 6 -5.189 -11.074 7.663 1.00 18.08 ATOM 151 C LYS 6 -3.835 -7.655 2.900 1.00 7.96 ATOM 152 O LYS 6 -4.543 -6.660 3.064 1.00 8.83 ATOM 153 N THR 7 -4.207 -8.697 2.149 1.00 6.82 ATOM 154 HN THR 7 -3.605 -9.466 2.068 1.00 18.08 ATOM 155 CA THR 7 -5.498 -8.726 1.461 1.00 7.25 ATOM 156 HA THR 7 -5.831 -7.704 1.351 1.00 18.08 ATOM 157 CB THR 7 -5.358 -9.352 0.070 1.00 12.32 ATOM 158 HB THR 7 -6.296 -9.243 -0.458 1.00 18.08 ATOM 159 OG1 THR 7 -5.057 -10.732 0.163 1.00 8.91 ATOM 160 HG1 THR 7 -5.829 -11.207 0.474 1.00 18.08 ATOM 161 CG2 THR 7 -4.279 -8.703 -0.770 1.00 7.64 ATOM 162 HG21 THR 7 -4.676 -7.821 -1.249 1.00 18.08 ATOM 163 HG22 THR 7 -3.940 -9.400 -1.522 1.00 18.08 ATOM 164 HG23 THR 7 -3.449 -8.425 -0.136 1.00 18.08 ATOM 165 C THR 7 -6.532 -9.484 2.298 1.00 8.47 ATOM 166 O THR 7 -6.194 -10.071 3.327 1.00 14.07 ATOM 167 N LEU 8 -7.795 -9.437 1.872 1.00 10.40 ATOM 168 HN LEU 8 -8.005 -8.930 1.060 1.00 18.08 ATOM 169 CA LEU 8 -8.884 -10.085 2.611 1.00 7.06 ATOM 170 HA LEU 8 -8.730 -9.869 3.657 1.00 18.08 ATOM 171 CB LEU 8 -10.232 -9.487 2.194 1.00 11.04 ATOM 172 HB1 LEU 8 -10.218 -8.432 2.421 1.00 18.08 ATOM 173 HB2 LEU 8 -11.004 -9.954 2.787 1.00 18.08 ATOM 174 CG LEU 8 -10.598 -9.653 0.716 1.00 40.00 ATOM 175 HG LEU 8 -9.695 -9.797 0.140 1.00 18.08 ATOM 176 CD1 LEU 8 -11.481 -10.876 0.518 1.00 25.58 ATOM 177 HD11 LEU 8 -11.193 -11.646 1.218 1.00 18.08 ATOM 178 HD12 LEU 8 -11.366 -11.245 -0.491 1.00 18.08 ATOM 179 HD13 LEU 8 -12.513 -10.605 0.686 1.00 18.08 ATOM 180 CD2 LEU 8 -11.296 -8.404 0.198 1.00 24.47 ATOM 181 HD21 LEU 8 -10.578 -7.770 -0.302 1.00 18.08 ATOM 182 HD22 LEU 8 -11.735 -7.867 1.026 1.00 18.08 ATOM 183 HD23 LEU 8 -12.073 -8.686 -0.499 1.00 18.08 ATOM 184 C LEU 8 -8.925 -11.607 2.440 1.00 36.23 ATOM 185 O LEU 8 -9.700 -12.277 3.123 1.00 19.44 ATOM 186 N THR 9 -8.118 -12.157 1.533 1.00 22.42 ATOM 187 HN THR 9 -7.527 -11.586 1.003 1.00 18.08 ATOM 188 CA THR 9 -8.121 -13.606 1.305 1.00 24.31 ATOM 189 HA THR 9 -9.062 -13.983 1.676 1.00 18.08 ATOM 190 CB THR 9 -8.040 -13.912 -0.188 1.00 19.80 ATOM 191 HB THR 9 -8.027 -14.984 -0.324 1.00 18.08 ATOM 192 OG1 THR 9 -6.856 -13.377 -0.752 1.00 16.45 ATOM 193 HG1 THR 9 -6.216 -14.081 -0.879 1.00 18.08 ATOM 194 CG2 THR 9 -9.216 -13.363 -0.963 1.00 19.94 ATOM 195 HG21 THR 9 -8.898 -13.090 -1.958 1.00 18.08 ATOM 196 HG22 THR 9 -9.603 -12.491 -0.456 1.00 18.08 ATOM 197 HG23 THR 9 -9.989 -14.115 -1.025 1.00 18.08 ATOM 198 C THR 9 -6.998 -14.327 2.051 1.00 18.72 ATOM 199 O THR 9 -6.804 -15.530 1.867 1.00 36.37 ATOM 200 N GLY 10 -6.273 -13.604 2.901 1.00 28.46 ATOM 201 HN GLY 10 -6.475 -12.653 3.021 1.00 18.08 ATOM 202 CA GLY 10 -5.199 -14.218 3.664 1.00 34.29 ATOM 203 HA1 GLY 10 -5.476 -15.236 3.895 1.00 18.08 ATOM 204 HA2 GLY 10 -5.079 -13.674 4.589 1.00 18.08 ATOM 205 C GLY 10 -3.869 -14.226 2.935 1.00 32.19 ATOM 206 O GLY 10 -2.926 -14.888 3.372 1.00 38.00 ATOM 207 N LYS 11 -3.782 -13.476 1.839 1.00 15.51 ATOM 208 HN LYS 11 -4.560 -12.957 1.550 1.00 18.08 ATOM 209 CA LYS 11 -2.543 -13.385 1.075 1.00 8.92 ATOM 210 HA LYS 11 -1.892 -14.186 1.394 1.00 18.08 ATOM 211 HB1 LYS 11 -3.101 -12.539 -0.810 1.00 18.08 ATOM 212 HB2 LYS 11 -3.588 -14.215 -0.600 1.00 18.08 ATOM 213 CG LYS 11 -1.568 -13.958 -1.226 1.00 33.38 ATOM 214 HG1 LYS 11 -1.900 -14.395 -2.157 1.00 18.08 ATOM 215 HG2 LYS 11 -1.038 -14.702 -0.651 1.00 18.08 ATOM 216 CD LYS 11 -0.609 -12.810 -1.536 1.00 11.07 ATOM 217 HD1 LYS 11 -0.665 -12.078 -0.744 1.00 18.08 ATOM 218 HD2 LYS 11 -0.898 -12.353 -2.472 1.00 18.08 ATOM 219 CE LYS 11 0.828 -13.309 -1.651 1.00 30.54 ATOM 220 HE1 LYS 11 0.838 -14.192 -2.273 1.00 18.08 ATOM 221 HE2 LYS 11 1.185 -13.564 -0.665 1.00 18.08 ATOM 222 NZ LYS 11 1.746 -12.294 -2.242 1.00 29.84 ATOM 223 HZ1 LYS 11 1.967 -11.565 -1.538 1.00 18.08 ATOM 224 HZ2 LYS 11 1.302 -11.843 -3.067 1.00 18.08 ATOM 225 HZ3 LYS 11 2.632 -12.745 -2.545 1.00 18.08 ATOM 226 C LYS 11 -1.871 -12.059 1.359 1.00 9.17 ATOM 227 O LYS 11 -2.502 -11.005 1.261 1.00 11.80 ATOM 228 CB LYS 11 -2.793 -13.504 -0.433 1.00 8.86 ATOM 229 N THR 12 -0.591 -12.110 1.688 1.00 7.72 ATOM 230 HN THR 12 -0.140 -12.979 1.732 1.00 18.08 ATOM 231 CA THR 12 0.166 -10.901 1.954 1.00 10.14 ATOM 232 HA THR 12 -0.518 -10.065 1.914 1.00 18.08 ATOM 233 CB THR 12 0.825 -10.940 3.329 1.00 11.70 ATOM 234 HB THR 12 1.645 -11.642 3.306 1.00 18.08 ATOM 235 OG1 THR 12 -0.095 -11.356 4.322 1.00 18.19 ATOM 236 HG1 THR 12 0.356 -11.908 4.966 1.00 18.08 ATOM 237 CG2 THR 12 1.378 -9.594 3.743 1.00 12.60 ATOM 238 HG21 THR 12 2.447 -9.582 3.590 1.00 18.08 ATOM 239 HG22 THR 12 1.160 -9.418 4.785 1.00 18.08 ATOM 240 HG23 THR 12 0.921 -8.820 3.143 1.00 18.08 ATOM 241 C THR 12 1.220 -10.719 0.881 1.00 25.56 ATOM 242 O THR 12 1.976 -11.645 0.581 1.00 17.81 ATOM 243 N ILE 13 1.262 -9.530 0.303 1.00 5.46 ATOM 244 HN ILE 13 0.632 -8.837 0.586 1.00 18.08 ATOM 245 CA ILE 13 2.220 -9.229 -0.743 1.00 22.37 ATOM 246 HA ILE 13 2.740 -10.142 -0.987 1.00 18.08 ATOM 247 CB ILE 13 1.494 -8.726 -2.025 1.00 20.18 ATOM 248 HB ILE 13 2.206 -8.726 -2.837 1.00 18.08 ATOM 249 CG1 ILE 13 0.927 -7.316 -1.855 1.00 31.12 ATOM 250 HG11 ILE 13 1.434 -6.815 -1.051 1.00 18.08 ATOM 251 HG12 ILE 13 -0.126 -7.385 -1.624 1.00 18.08 ATOM 252 CG2 ILE 13 0.356 -9.670 -2.396 1.00 17.58 ATOM 253 HG21 ILE 13 0.488 -10.611 -1.895 1.00 18.08 ATOM 254 HG22 ILE 13 0.347 -9.826 -3.462 1.00 18.08 ATOM 255 HG23 ILE 13 -0.585 -9.235 -2.092 1.00 18.08 ATOM 256 CD1 ILE 13 1.067 -6.470 -3.096 1.00 30.98 ATOM 257 HD11 ILE 13 1.613 -5.576 -2.854 1.00 18.08 ATOM 258 HD12 ILE 13 0.089 -6.205 -3.465 1.00 18.08 ATOM 259 HD13 ILE 13 1.602 -7.025 -3.853 1.00 18.08 ATOM 260 C ILE 13 3.242 -8.212 -0.244 1.00 5.75 ATOM 261 O ILE 13 2.871 -7.212 0.375 1.00 11.84 ATOM 262 N THR 14 4.537 -8.464 -0.483 1.00 6.46 ATOM 263 HN THR 14 4.822 -9.273 -0.963 1.00 18.08 ATOM 264 CA THR 14 5.560 -7.565 -0.040 1.00 8.20 ATOM 265 HA THR 14 5.213 -7.084 0.862 1.00 18.08 ATOM 266 CB THR 14 6.800 -8.394 0.271 1.00 11.19 ATOM 267 HB THR 14 7.550 -7.769 0.729 1.00 18.08 ATOM 268 OG1 THR 14 7.336 -8.973 -0.907 1.00 26.45 ATOM 269 HG1 THR 14 6.744 -9.661 -1.225 1.00 18.08 ATOM 270 CG2 THR 14 6.474 -9.524 1.235 1.00 11.17 ATOM 271 HG21 THR 14 5.406 -9.540 1.417 1.00 18.08 ATOM 272 HG22 THR 14 6.991 -9.370 2.169 1.00 18.08 ATOM 273 HG23 THR 14 6.774 -10.468 0.806 1.00 18.08 ATOM 274 C THR 14 5.758 -6.508 -1.116 1.00 16.42 ATOM 275 O THR 14 5.298 -6.698 -2.243 1.00 18.03 ATOM 276 N LEU 15 6.409 -5.399 -0.791 1.00 6.49 ATOM 277 HN LEU 15 6.782 -5.284 0.119 1.00 18.08 ATOM 278 CA LEU 15 6.597 -4.338 -1.767 1.00 5.40 ATOM 279 HA LEU 15 6.743 -4.782 -2.743 1.00 18.08 ATOM 280 CB LEU 15 5.413 -3.338 -1.818 1.00 9.18 ATOM 281 HB1 LEU 15 5.585 -2.676 -2.654 1.00 18.08 ATOM 282 HB2 LEU 15 5.451 -2.748 -0.917 1.00 18.08 ATOM 283 CG LEU 15 3.984 -3.886 -1.946 1.00 26.34 ATOM 284 HG LEU 15 3.804 -4.619 -1.173 1.00 18.08 ATOM 285 CD1 LEU 15 2.981 -2.749 -1.770 1.00 18.76 ATOM 286 HD11 LEU 15 3.387 -1.843 -2.199 1.00 18.08 ATOM 287 HD12 LEU 15 2.789 -2.592 -0.721 1.00 18.08 ATOM 288 HD13 LEU 15 2.059 -3.000 -2.274 1.00 18.08 ATOM 289 CD2 LEU 15 3.767 -4.542 -3.298 1.00 19.09 ATOM 290 HD21 LEU 15 4.209 -3.933 -4.070 1.00 18.08 ATOM 291 HD22 LEU 15 2.709 -4.637 -3.482 1.00 18.08 ATOM 292 HD23 LEU 15 4.218 -5.513 -3.302 1.00 18.08 ATOM 293 C LEU 15 7.803 -3.550 -1.382 1.00 4.45 ATOM 294 O LEU 15 8.030 -3.308 -0.195 1.00 14.37 ATOM 295 N GLU 16 8.543 -3.099 -2.362 1.00 10.98 ATOM 296 HN GLU 16 8.289 -3.284 -3.291 1.00 18.08 ATOM 297 CA GLU 16 9.688 -2.279 -2.082 1.00 11.36 ATOM 298 HA GLU 16 9.851 -2.304 -1.014 1.00 18.08 ATOM 299 CB GLU 16 10.931 -2.798 -2.779 1.00 7.18 ATOM 300 HB1 GLU 16 11.143 -2.182 -3.638 1.00 18.08 ATOM 301 HB2 GLU 16 10.753 -3.815 -3.101 1.00 18.08 ATOM 302 CG GLU 16 12.136 -2.784 -1.861 1.00 25.64 ATOM 303 HG1 GLU 16 12.693 -3.697 -1.998 1.00 18.08 ATOM 304 HG2 GLU 16 11.786 -2.725 -0.838 1.00 18.08 ATOM 305 CD GLU 16 13.044 -1.607 -2.125 1.00 25.14 ATOM 306 OE1 GLU 16 13.860 -1.688 -3.066 1.00 35.06 ATOM 307 OE2 GLU 16 12.934 -0.600 -1.394 1.00 26.28 ATOM 308 C GLU 16 9.355 -0.859 -2.471 1.00 15.36 ATOM 309 O GLU 16 9.132 -0.553 -3.644 1.00 12.57 ATOM 310 N VAL 17 9.244 -0.016 -1.458 1.00 11.41 ATOM 311 HN VAL 17 9.381 -0.347 -0.545 1.00 18.08 ATOM 312 CA VAL 17 8.852 1.361 -1.657 1.00 14.21 ATOM 313 HA VAL 17 8.922 1.592 -2.708 1.00 18.08 ATOM 314 CB VAL 17 7.387 1.546 -1.214 1.00 16.24 ATOM 315 HB VAL 17 7.122 2.586 -1.329 1.00 18.08 ATOM 316 CG1 VAL 17 6.452 0.711 -2.074 1.00 11.46 ATOM 317 HG11 VAL 17 6.288 -0.246 -1.602 1.00 18.08 ATOM 318 HG12 VAL 17 6.894 0.562 -3.048 1.00 18.08 ATOM 319 HG13 VAL 17 5.508 1.225 -2.181 1.00 18.08 ATOM 320 CG2 VAL 17 7.229 1.171 0.254 1.00 5.19 ATOM 321 HG21 VAL 17 7.758 0.248 0.448 1.00 18.08 ATOM 322 HG22 VAL 17 6.182 1.039 0.482 1.00 18.08 ATOM 323 HG23 VAL 17 7.637 1.955 0.874 1.00 18.08 ATOM 324 C VAL 17 9.707 2.332 -0.861 1.00 8.25 ATOM 325 O VAL 17 10.433 1.944 0.056 1.00 16.44 ATOM 326 N GLU 18 9.557 3.606 -1.195 1.00 1.56 ATOM 327 HN GLU 18 8.927 3.835 -1.910 1.00 18.08 ATOM 328 CA GLU 18 10.244 4.678 -0.501 1.00 5.53 ATOM 329 HA GLU 18 10.850 4.240 0.279 1.00 18.08 ATOM 330 CB GLU 18 11.135 5.489 -1.450 1.00 23.25 ATOM 331 HB1 GLU 18 10.540 5.834 -2.282 1.00 18.08 ATOM 332 HB2 GLU 18 11.923 4.850 -1.821 1.00 18.08 ATOM 333 CG GLU 18 11.776 6.699 -0.784 1.00 29.35 ATOM 334 HG1 GLU 18 12.576 6.359 -0.144 1.00 18.08 ATOM 335 HG2 GLU 18 11.032 7.196 -0.185 1.00 18.08 ATOM 336 CD GLU 18 12.339 7.697 -1.775 1.00 11.94 ATOM 337 OE1 GLU 18 13.512 8.095 -1.613 1.00 14.12 ATOM 338 OE2 GLU 18 11.607 8.087 -2.709 1.00 26.10 ATOM 339 C GLU 18 9.185 5.572 0.129 1.00 7.30 ATOM 340 O GLU 18 8.124 5.783 -0.461 1.00 9.10 ATOM 341 N PRO 19 9.433 6.092 1.338 1.00 10.17 ATOM 342 CA PRO 19 8.459 6.936 2.020 1.00 5.16 ATOM 343 HA PRO 19 7.577 6.368 2.278 1.00 18.08 ATOM 344 CB PRO 19 9.157 7.394 3.303 1.00 8.12 ATOM 345 HB1 PRO 19 8.524 7.160 4.148 1.00 18.08 ATOM 346 HB2 PRO 19 9.317 8.460 3.262 1.00 18.08 ATOM 347 CG PRO 19 10.457 6.657 3.391 1.00 21.28 ATOM 348 HG1 PRO 19 10.433 5.986 4.238 1.00 18.08 ATOM 349 HG2 PRO 19 11.261 7.367 3.510 1.00 18.08 ATOM 350 CD PRO 19 10.658 5.875 2.120 1.00 7.65 ATOM 351 HD1 PRO 19 10.786 4.827 2.343 1.00 18.08 ATOM 352 HD2 PRO 19 11.518 6.248 1.587 1.00 18.08 ATOM 353 C PRO 19 8.036 8.139 1.177 1.00 8.28 ATOM 354 O PRO 19 7.004 8.755 1.442 1.00 6.08 ATOM 355 N SER 20 8.832 8.466 0.158 1.00 5.76 ATOM 356 HN SER 20 9.636 7.940 -0.008 1.00 18.08 ATOM 357 CA SER 20 8.529 9.591 -0.720 1.00 9.01 ATOM 358 HA SER 20 8.047 10.349 -0.121 1.00 18.08 ATOM 359 CB SER 20 9.813 10.176 -1.314 1.00 8.09 ATOM 360 HB1 SER 20 9.802 10.052 -2.387 1.00 18.08 ATOM 361 HB2 SER 20 10.667 9.662 -0.900 1.00 18.08 ATOM 362 OG SER 20 9.923 11.557 -1.015 1.00 14.39 ATOM 363 HG SER 20 10.805 11.864 -1.237 1.00 18.08 ATOM 364 C SER 20 7.574 9.182 -1.840 1.00 6.66 ATOM 365 O SER 20 7.134 10.027 -2.622 1.00 11.35 ATOM 366 N ASP 21 7.245 7.890 -1.912 1.00 6.78 ATOM 367 HN ASP 21 7.616 7.260 -1.261 1.00 18.08 ATOM 368 CA ASP 21 6.329 7.401 -2.935 1.00 11.48 ATOM 369 HA ASP 21 6.613 7.844 -3.878 1.00 18.08 ATOM 370 CB ASP 21 6.389 5.877 -3.056 1.00 21.10 ATOM 371 HB1 ASP 21 5.646 5.554 -3.771 1.00 18.08 ATOM 372 HB2 ASP 21 6.168 5.437 -2.095 1.00 18.08 ATOM 373 CG ASP 21 7.742 5.373 -3.514 1.00 18.60 ATOM 374 OD1 ASP 21 8.704 6.169 -3.514 1.00 35.36 ATOM 375 OD2 ASP 21 7.839 4.181 -3.874 1.00 8.60 ATOM 376 C ASP 21 4.909 7.818 -2.601 1.00 9.24 ATOM 377 O ASP 21 4.518 7.840 -1.433 1.00 11.66 ATOM 378 N THR 22 4.137 8.134 -3.629 1.00 4.15 ATOM 379 HN THR 22 4.503 8.087 -4.537 1.00 18.08 ATOM 380 CA THR 22 2.754 8.533 -3.439 1.00 3.95 ATOM 381 HA THR 22 2.689 9.075 -2.508 1.00 18.08 ATOM 382 CB THR 22 2.296 9.437 -4.581 1.00 11.59 ATOM 383 HB THR 22 1.282 9.178 -4.849 1.00 18.08 ATOM 384 OG1 THR 22 3.118 9.263 -5.721 1.00 11.61 ATOM 385 HG1 THR 22 3.072 8.349 -6.012 1.00 18.08 ATOM 386 CG2 THR 22 2.317 10.905 -4.217 1.00 17.54 ATOM 387 HG21 THR 22 1.312 11.237 -4.002 1.00 18.08 ATOM 388 HG22 THR 22 2.717 11.475 -5.041 1.00 18.08 ATOM 389 HG23 THR 22 2.937 11.049 -3.344 1.00 18.08 ATOM 390 C THR 22 1.870 7.301 -3.356 1.00 9.11 ATOM 391 O THR 22 2.263 6.219 -3.792 1.00 6.86 ATOM 392 N ILE 23 0.678 7.466 -2.801 1.00 7.45 ATOM 393 HN ILE 23 0.417 8.353 -2.477 1.00 18.08 ATOM 394 CA ILE 23 -0.254 6.357 -2.675 1.00 13.33 ATOM 395 HA ILE 23 0.251 5.557 -2.152 1.00 18.08 ATOM 396 CB ILE 23 -1.496 6.763 -1.861 1.00 17.50 ATOM 397 HB ILE 23 -2.051 7.489 -2.432 1.00 18.08 ATOM 398 CG1 ILE 23 -1.070 7.392 -0.533 1.00 15.80 ATOM 399 HG11 ILE 23 -1.950 7.666 0.027 1.00 18.08 ATOM 400 HG12 ILE 23 -0.488 8.275 -0.733 1.00 18.08 ATOM 401 CG2 ILE 23 -2.393 5.561 -1.616 1.00 11.51 ATOM 402 HG21 ILE 23 -3.416 5.891 -1.514 1.00 18.08 ATOM 403 HG22 ILE 23 -2.083 5.062 -0.710 1.00 18.08 ATOM 404 HG23 ILE 23 -2.316 4.877 -2.448 1.00 18.08 ATOM 405 CD1 ILE 23 -0.235 6.476 0.332 1.00 14.57 ATOM 406 HD11 ILE 23 0.787 6.484 -0.015 1.00 18.08 ATOM 407 HD12 ILE 23 -0.628 5.472 0.276 1.00 18.08 ATOM 408 HD13 ILE 23 -0.270 6.820 1.356 1.00 18.08 ATOM 409 C ILE 23 -0.663 5.863 -4.058 1.00 6.92 ATOM 410 O ILE 23 -0.875 4.667 -4.267 1.00 9.23 ATOM 411 N GLU 24 -0.739 6.797 -5.004 1.00 8.29 ATOM 412 HN GLU 24 -0.536 7.726 -4.770 1.00 18.08 ATOM 413 CA GLU 24 -1.089 6.479 -6.384 1.00 8.45 ATOM 414 HA GLU 24 -2.054 5.994 -6.384 1.00 18.08 ATOM 415 CB GLU 24 -1.170 7.773 -7.209 1.00 38.06 ATOM 416 HB1 GLU 24 -0.333 8.402 -6.943 1.00 18.08 ATOM 417 HB2 GLU 24 -2.085 8.286 -6.954 1.00 18.08 ATOM 418 CG GLU 24 -1.150 7.571 -8.720 1.00 28.54 ATOM 419 HG1 GLU 24 -2.158 7.665 -9.097 1.00 18.08 ATOM 420 HG2 GLU 24 -0.777 6.583 -8.940 1.00 18.08 ATOM 421 CD GLU 24 -0.273 8.586 -9.428 1.00 40.00 ATOM 422 OE1 GLU 24 0.767 8.974 -8.854 1.00 40.00 ATOM 423 OE2 GLU 24 -0.625 8.993 -10.554 1.00 40.00 ATOM 424 C GLU 24 -0.052 5.530 -6.980 1.00 9.94 ATOM 425 O GLU 24 -0.394 4.613 -7.729 1.00 15.07 ATOM 426 N ASN 25 1.216 5.762 -6.643 1.00 16.08 ATOM 427 HN ASN 25 1.422 6.510 -6.045 1.00 18.08 ATOM 428 CA ASN 25 2.305 4.935 -7.146 1.00 11.97 ATOM 429 HA ASN 25 2.166 4.825 -8.211 1.00 18.08 ATOM 430 CB ASN 25 3.655 5.612 -6.893 1.00 24.35 ATOM 431 HB1 ASN 25 3.827 5.674 -5.829 1.00 18.08 ATOM 432 HB2 ASN 25 3.632 6.608 -7.308 1.00 18.08 ATOM 433 CG ASN 25 4.811 4.859 -7.525 1.00 39.89 ATOM 434 OD1 ASN 25 4.636 4.134 -8.506 1.00 40.00 ATOM 435 ND2 ASN 25 6.003 5.029 -6.966 1.00 40.00 ATOM 436 HD21 ASN 25 6.070 5.621 -6.188 1.00 18.08 ATOM 437 HD22 ASN 25 6.768 4.554 -7.354 1.00 18.08 ATOM 438 C ASN 25 2.279 3.550 -6.511 1.00 10.18 ATOM 439 O ASN 25 2.531 2.553 -7.187 1.00 11.31 ATOM 440 N VAL 26 1.959 3.485 -5.216 1.00 11.81 ATOM 441 HN VAL 26 1.755 4.310 -4.728 1.00 18.08 ATOM 442 CA VAL 26 1.893 2.203 -4.523 1.00 7.13 ATOM 443 HA VAL 26 2.851 1.715 -4.638 1.00 18.08 ATOM 444 CB VAL 26 1.606 2.358 -3.014 1.00 5.26 ATOM 445 HB VAL 26 0.591 2.707 -2.893 1.00 18.08 ATOM 446 CG1 VAL 26 1.737 1.016 -2.306 1.00 7.20 ATOM 447 HG11 VAL 26 0.931 0.365 -2.613 1.00 18.08 ATOM 448 HG12 VAL 26 1.690 1.167 -1.237 1.00 18.08 ATOM 449 HG13 VAL 26 2.683 0.564 -2.564 1.00 18.08 ATOM 450 CG2 VAL 26 2.542 3.380 -2.389 1.00 10.53 ATOM 451 HG21 VAL 26 3.462 2.894 -2.099 1.00 18.08 ATOM 452 HG22 VAL 26 2.073 3.812 -1.518 1.00 18.08 ATOM 453 HG23 VAL 26 2.757 4.156 -3.105 1.00 18.08 ATOM 454 C VAL 26 0.820 1.327 -5.150 1.00 8.22 ATOM 455 O VAL 26 1.035 0.138 -5.370 1.00 5.30 ATOM 456 N LYS 27 -0.329 1.930 -5.453 1.00 3.30 ATOM 457 HN LYS 27 -0.431 2.886 -5.265 1.00 18.08 ATOM 458 CA LYS 27 -1.431 1.205 -6.073 1.00 4.77 ATOM 459 HA LYS 27 -1.672 0.366 -5.436 1.00 18.08 ATOM 460 HB1 LYS 27 -3.344 1.665 -6.915 1.00 18.08 ATOM 461 HB2 LYS 27 -2.355 3.074 -6.555 1.00 18.08 ATOM 462 CG LYS 27 -3.411 2.289 -4.886 1.00 11.44 ATOM 463 HG1 LYS 27 -2.692 2.439 -4.094 1.00 18.08 ATOM 464 HG2 LYS 27 -3.990 1.400 -4.684 1.00 18.08 ATOM 465 CD LYS 27 -4.347 3.486 -4.937 1.00 16.98 ATOM 466 HD1 LYS 27 -4.511 3.759 -5.969 1.00 18.08 ATOM 467 HD2 LYS 27 -3.890 4.311 -4.412 1.00 18.08 ATOM 468 CE LYS 27 -5.687 3.174 -4.289 1.00 28.21 ATOM 469 HE1 LYS 27 -5.572 3.211 -3.216 1.00 18.08 ATOM 470 HE2 LYS 27 -5.990 2.183 -4.582 1.00 18.08 ATOM 471 NZ LYS 27 -6.743 4.141 -4.697 1.00 19.59 ATOM 472 HZ1 LYS 27 -7.346 4.376 -3.883 1.00 18.08 ATOM 473 HZ2 LYS 27 -7.337 3.728 -5.445 1.00 18.08 ATOM 474 HZ3 LYS 27 -6.309 5.014 -5.058 1.00 18.08 ATOM 475 C LYS 27 -1.014 0.675 -7.440 1.00 10.56 ATOM 476 O LYS 27 -1.463 -0.391 -7.864 1.00 7.99 ATOM 477 CB LYS 27 -2.664 2.103 -6.198 1.00 14.44 ATOM 478 N ALA 28 -0.131 1.414 -8.116 1.00 3.76 ATOM 479 HN ALA 28 0.205 2.245 -7.719 1.00 18.08 ATOM 480 CA ALA 28 0.364 0.998 -9.422 1.00 10.77 ATOM 481 HA ALA 28 -0.488 0.711 -10.025 1.00 18.08 ATOM 482 CB ALA 28 1.082 2.141 -10.123 1.00 13.96 ATOM 483 HB1 ALA 28 1.884 2.502 -9.497 1.00 18.08 ATOM 484 HB2 ALA 28 0.383 2.943 -10.312 1.00 18.08 ATOM 485 HB3 ALA 28 1.487 1.789 -11.061 1.00 18.08 ATOM 486 C ALA 28 1.281 -0.208 -9.261 1.00 25.34 ATOM 487 O ALA 28 1.251 -1.135 -10.066 1.00 15.45 ATOM 488 N LYS 29 2.088 -0.204 -8.202 1.00 7.48 ATOM 489 HN LYS 29 2.076 0.558 -7.582 1.00 18.08 ATOM 490 CA LYS 29 2.982 -1.317 -7.934 1.00 1.04 ATOM 491 HA LYS 29 3.599 -1.471 -8.806 1.00 18.08 ATOM 492 CB LYS 29 3.871 -0.995 -6.738 1.00 9.58 ATOM 493 HB1 LYS 29 4.495 -1.849 -6.524 1.00 18.08 ATOM 494 HB2 LYS 29 3.244 -0.791 -5.881 1.00 18.08 ATOM 495 CG LYS 29 4.767 0.207 -6.970 1.00 22.26 ATOM 496 HG1 LYS 29 4.159 1.098 -6.979 1.00 18.08 ATOM 497 HG2 LYS 29 5.260 0.097 -7.924 1.00 18.08 ATOM 498 CD LYS 29 5.818 0.341 -5.885 1.00 24.22 ATOM 499 HD1 LYS 29 6.684 -0.241 -6.164 1.00 18.08 ATOM 500 HD2 LYS 29 5.413 -0.033 -4.956 1.00 18.08 ATOM 501 CE LYS 29 6.236 1.791 -5.696 1.00 32.68 ATOM 502 HE1 LYS 29 5.849 2.375 -6.518 1.00 18.08 ATOM 503 HE2 LYS 29 7.314 1.843 -5.694 1.00 18.08 ATOM 504 NZ LYS 29 5.724 2.359 -4.418 1.00 28.97 ATOM 505 HZ1 LYS 29 5.418 3.342 -4.561 1.00 18.08 ATOM 506 HZ2 LYS 29 6.471 2.345 -3.699 1.00 18.08 ATOM 507 HZ3 LYS 29 4.914 1.801 -4.076 1.00 18.08 ATOM 508 C LYS 29 2.172 -2.582 -7.666 1.00 11.90 ATOM 509 O LYS 29 2.509 -3.663 -8.151 1.00 6.28 ATOM 510 N ILE 30 1.095 -2.432 -6.895 1.00 4.20 ATOM 511 HN ILE 30 0.886 -1.541 -6.545 1.00 18.08 ATOM 512 CA ILE 30 0.222 -3.560 -6.566 1.00 1.52 ATOM 513 HA ILE 30 0.839 -4.336 -6.136 1.00 18.08 ATOM 514 CB ILE 30 -0.862 -3.183 -5.534 1.00 2.42 ATOM 515 HB ILE 30 -1.569 -2.528 -6.011 1.00 18.08 ATOM 516 CG1 ILE 30 -0.243 -2.464 -4.336 1.00 2.95 ATOM 517 HG11 ILE 30 0.388 -1.670 -4.691 1.00 18.08 ATOM 518 HG12 ILE 30 0.353 -3.164 -3.772 1.00 18.08 ATOM 519 CG2 ILE 30 -1.607 -4.428 -5.071 1.00 6.35 ATOM 520 HG21 ILE 30 -0.895 -5.186 -4.785 1.00 18.08 ATOM 521 HG22 ILE 30 -2.225 -4.800 -5.875 1.00 18.08 ATOM 522 HG23 ILE 30 -2.230 -4.181 -4.223 1.00 18.08 ATOM 523 CD1 ILE 30 -1.265 -1.862 -3.395 1.00 5.29 ATOM 524 HD11 ILE 30 -0.792 -1.627 -2.453 1.00 18.08 ATOM 525 HD12 ILE 30 -2.063 -2.570 -3.230 1.00 18.08 ATOM 526 HD13 ILE 30 -1.669 -0.960 -3.830 1.00 18.08 ATOM 527 C ILE 30 -0.451 -4.114 -7.821 1.00 10.11 ATOM 528 O ILE 30 -0.569 -5.330 -7.980 1.00 13.41 ATOM 529 N GLN 31 -0.876 -3.221 -8.721 1.00 5.22 ATOM 530 HN GLN 31 -0.745 -2.265 -8.550 1.00 18.08 ATOM 531 CA GLN 31 -1.513 -3.647 -9.966 1.00 5.30 ATOM 532 HA GLN 31 -2.336 -4.301 -9.716 1.00 18.08 ATOM 533 CB GLN 31 -2.046 -2.442 -10.765 1.00 8.28 ATOM 534 HB1 GLN 31 -2.415 -1.699 -10.075 1.00 18.08 ATOM 535 HB2 GLN 31 -2.861 -2.775 -11.391 1.00 18.08 ATOM 536 CG GLN 31 -1.001 -1.785 -11.664 1.00 7.11 ATOM 537 HG1 GLN 31 -0.751 -2.468 -12.462 1.00 18.08 ATOM 538 HG2 GLN 31 -0.125 -1.590 -11.079 1.00 18.08 ATOM 539 CD GLN 31 -1.467 -0.478 -12.275 1.00 18.02 ATOM 540 OE1 GLN 31 -2.648 -0.300 -12.569 1.00 13.47 ATOM 541 NE2 GLN 31 -0.531 0.446 -12.473 1.00 14.14 ATOM 542 HE21 GLN 31 0.392 0.234 -12.217 1.00 18.08 ATOM 543 HE22 GLN 31 -0.800 1.302 -12.869 1.00 18.08 ATOM 544 C GLN 31 -0.509 -4.416 -10.811 1.00 14.07 ATOM 545 O GLN 31 -0.835 -5.431 -11.427 1.00 11.26 ATOM 546 N ASP 32 0.714 -3.900 -10.838 1.00 11.32 ATOM 547 HN ASP 32 0.894 -3.080 -10.329 1.00 18.08 ATOM 548 CA ASP 32 1.790 -4.494 -11.611 1.00 19.72 ATOM 549 HA ASP 32 1.468 -4.535 -12.639 1.00 18.08 ATOM 550 CB ASP 32 3.039 -3.612 -11.529 1.00 13.07 ATOM 551 HB1 ASP 32 3.363 -3.550 -10.500 1.00 18.08 ATOM 552 HB2 ASP 32 2.799 -2.621 -11.886 1.00 18.08 ATOM 553 CG ASP 32 4.185 -4.156 -12.360 1.00 40.00 ATOM 554 OD1 ASP 32 4.002 -4.323 -13.584 1.00 40.00 ATOM 555 OD2 ASP 32 5.263 -4.419 -11.786 1.00 40.00 ATOM 556 C ASP 32 2.136 -5.910 -11.151 1.00 22.12 ATOM 557 O ASP 32 2.496 -6.750 -11.977 1.00 22.55 ATOM 558 N LYS 33 2.085 -6.168 -9.840 1.00 21.24 ATOM 559 HN LYS 33 1.836 -5.455 -9.214 1.00 18.08 ATOM 560 CA LYS 33 2.468 -7.487 -9.324 1.00 7.78 ATOM 561 HA LYS 33 3.045 -7.954 -10.107 1.00 18.08 ATOM 562 CB LYS 33 3.404 -7.315 -8.111 1.00 13.04 ATOM 563 HB1 LYS 33 3.478 -6.262 -7.882 1.00 18.08 ATOM 564 HB2 LYS 33 4.383 -7.674 -8.391 1.00 18.08 ATOM 565 CG LYS 33 2.995 -8.049 -6.841 1.00 37.39 ATOM 566 HG1 LYS 33 2.617 -9.026 -7.100 1.00 18.08 ATOM 567 HG2 LYS 33 2.226 -7.481 -6.338 1.00 18.08 ATOM 568 CD LYS 33 4.184 -8.213 -5.902 1.00 40.00 ATOM 569 HD1 LYS 33 4.982 -8.712 -6.432 1.00 18.08 ATOM 570 HD2 LYS 33 3.882 -8.811 -5.056 1.00 18.08 ATOM 571 CE LYS 33 4.690 -6.870 -5.398 1.00 40.00 ATOM 572 HE1 LYS 33 4.357 -6.740 -4.382 1.00 18.08 ATOM 573 HE2 LYS 33 4.275 -6.086 -6.015 1.00 18.08 ATOM 574 NZ LYS 33 6.179 -6.776 -5.435 1.00 40.00 ATOM 575 HZ1 LYS 33 6.546 -6.555 -4.487 1.00 18.08 ATOM 576 HZ2 LYS 33 6.474 -6.025 -6.092 1.00 18.08 ATOM 577 HZ3 LYS 33 6.588 -7.678 -5.752 1.00 18.08 ATOM 578 C LYS 33 1.288 -8.432 -9.025 1.00 12.86 ATOM 579 O LYS 33 1.484 -9.648 -9.021 1.00 12.42 ATOM 580 N GLU 34 0.078 -7.913 -8.786 1.00 10.67 ATOM 581 HN GLU 34 -0.050 -6.942 -8.801 1.00 18.08 ATOM 582 CA GLU 34 -1.065 -8.799 -8.506 1.00 6.55 ATOM 583 HA GLU 34 -0.703 -9.814 -8.584 1.00 18.08 ATOM 584 CB GLU 34 -1.585 -8.591 -7.086 1.00 10.47 ATOM 585 HB1 GLU 34 -2.217 -9.429 -6.822 1.00 18.08 ATOM 586 HB2 GLU 34 -2.168 -7.690 -7.065 1.00 18.08 ATOM 587 CG GLU 34 -0.496 -8.469 -6.036 1.00 38.42 ATOM 588 HG1 GLU 34 -0.962 -8.345 -5.069 1.00 18.08 ATOM 589 HG2 GLU 34 0.101 -7.598 -6.259 1.00 18.08 ATOM 590 CD GLU 34 0.416 -9.680 -5.984 1.00 34.86 ATOM 591 OE1 GLU 34 0.121 -10.679 -6.673 1.00 27.17 ATOM 592 OE2 GLU 34 1.427 -9.628 -5.253 1.00 32.06 ATOM 593 C GLU 34 -2.196 -8.635 -9.531 1.00 7.47 ATOM 594 O GLU 34 -3.105 -9.466 -9.593 1.00 12.20 ATOM 595 N GLY 35 -2.115 -7.591 -10.359 1.00 4.51 ATOM 596 HN GLY 35 -1.354 -6.980 -10.287 1.00 18.08 ATOM 597 CA GLY 35 -3.113 -7.378 -11.403 1.00 5.40 ATOM 598 HA1 GLY 35 -3.380 -8.340 -11.817 1.00 18.08 ATOM 599 HA2 GLY 35 -2.664 -6.787 -12.185 1.00 18.08 ATOM 600 C GLY 35 -4.389 -6.678 -10.957 1.00 18.77 ATOM 601 O GLY 35 -5.318 -6.539 -11.756 1.00 8.04 ATOM 602 N ILE 36 -4.457 -6.231 -9.705 1.00 14.03 ATOM 603 HN ILE 36 -3.696 -6.358 -9.102 1.00 18.08 ATOM 604 CA ILE 36 -5.659 -5.547 -9.224 1.00 2.47 ATOM 605 HA ILE 36 -6.513 -6.051 -9.649 1.00 18.08 ATOM 606 CB ILE 36 -5.787 -5.603 -7.690 1.00 15.81 ATOM 607 HB ILE 36 -5.041 -4.949 -7.262 1.00 18.08 ATOM 608 CG1 ILE 36 -5.555 -7.026 -7.188 1.00 12.75 ATOM 609 HG11 ILE 36 -5.489 -7.694 -8.035 1.00 18.08 ATOM 610 HG12 ILE 36 -6.383 -7.324 -6.563 1.00 18.08 ATOM 611 CG2 ILE 36 -7.158 -5.107 -7.258 1.00 9.21 ATOM 612 HG21 ILE 36 -7.087 -4.078 -6.942 1.00 18.08 ATOM 613 HG22 ILE 36 -7.515 -5.710 -6.439 1.00 18.08 ATOM 614 HG23 ILE 36 -7.846 -5.183 -8.087 1.00 18.08 ATOM 615 CD1 ILE 36 -4.294 -7.175 -6.383 1.00 9.93 ATOM 616 HD11 ILE 36 -3.800 -6.217 -6.300 1.00 18.08 ATOM 617 HD12 ILE 36 -3.647 -7.872 -6.881 1.00 18.08 ATOM 618 HD13 ILE 36 -4.531 -7.546 -5.398 1.00 18.08 ATOM 619 C ILE 36 -5.677 -4.086 -9.668 1.00 3.40 ATOM 620 O ILE 36 -4.778 -3.317 -9.321 1.00 10.44 ATOM 621 N PRO 37 -6.706 -3.677 -10.440 1.00 10.90 ATOM 622 CA PRO 37 -6.818 -2.300 -10.911 1.00 11.38 ATOM 623 HA PRO 37 -5.985 -2.044 -11.550 1.00 18.08 ATOM 624 CB PRO 37 -8.117 -2.252 -11.722 1.00 22.64 ATOM 625 HB1 PRO 37 -7.894 -1.914 -12.724 1.00 18.08 ATOM 626 HB2 PRO 37 -8.802 -1.559 -11.258 1.00 18.08 ATOM 627 CG PRO 37 -8.685 -3.636 -11.739 1.00 16.54 ATOM 628 HG1 PRO 37 -8.705 -4.001 -12.756 1.00 18.08 ATOM 629 HG2 PRO 37 -9.686 -3.616 -11.340 1.00 18.08 ATOM 630 CD PRO 37 -7.818 -4.528 -10.889 1.00 3.12 ATOM 631 HD1 PRO 37 -7.450 -5.357 -11.476 1.00 18.08 ATOM 632 HD2 PRO 37 -8.378 -4.894 -10.042 1.00 18.08 ATOM 633 C PRO 37 -6.875 -1.318 -9.742 1.00 10.42 ATOM 634 O PRO 37 -7.614 -1.530 -8.781 1.00 8.82 ATOM 635 N PRO 38 -6.068 -0.243 -9.798 1.00 9.24 ATOM 636 CA PRO 38 -6.004 0.752 -8.727 1.00 13.65 ATOM 637 HA PRO 38 -5.514 0.342 -7.858 1.00 18.08 ATOM 638 CB PRO 38 -5.138 1.879 -9.293 1.00 10.65 ATOM 639 HB1 PRO 38 -4.413 2.173 -8.548 1.00 18.08 ATOM 640 HB2 PRO 38 -5.763 2.725 -9.535 1.00 18.08 ATOM 641 CG PRO 38 -4.462 1.341 -10.513 1.00 26.75 ATOM 642 HG1 PRO 38 -3.418 1.166 -10.298 1.00 18.08 ATOM 643 HG2 PRO 38 -4.556 2.054 -11.318 1.00 18.08 ATOM 644 CD PRO 38 -5.134 0.050 -10.899 1.00 14.67 ATOM 645 HD1 PRO 38 -4.399 -0.736 -10.993 1.00 18.08 ATOM 646 HD2 PRO 38 -5.670 0.172 -11.828 1.00 18.08 ATOM 647 C PRO 38 -7.370 1.306 -8.300 1.00 14.60 ATOM 648 O PRO 38 -7.563 1.621 -7.125 1.00 9.29 ATOM 649 N ASP 39 -8.306 1.452 -9.243 1.00 12.19 ATOM 650 HN ASP 39 -8.103 1.207 -10.170 1.00 18.08 ATOM 651 CA ASP 39 -9.626 2.007 -8.911 1.00 12.87 ATOM 652 HA ASP 39 -9.445 2.928 -8.377 1.00 18.08 ATOM 653 CB ASP 39 -10.438 2.341 -10.171 1.00 18.94 ATOM 654 HB1 ASP 39 -10.120 3.304 -10.544 1.00 18.08 ATOM 655 HB2 ASP 39 -11.484 2.395 -9.909 1.00 18.08 ATOM 656 CG ASP 39 -10.280 1.322 -11.281 1.00 40.00 ATOM 657 OD1 ASP 39 -9.256 1.376 -11.994 1.00 40.00 ATOM 658 OD2 ASP 39 -11.187 0.480 -11.447 1.00 38.86 ATOM 659 C ASP 39 -10.428 1.088 -7.984 1.00 10.51 ATOM 660 O ASP 39 -11.391 1.532 -7.357 1.00 9.75 ATOM 661 N GLN 40 -10.023 -0.177 -7.877 1.00 8.20 ATOM 662 HN GLN 40 -9.240 -0.476 -8.384 1.00 18.08 ATOM 663 CA GLN 40 -10.709 -1.124 -6.994 1.00 11.06 ATOM 664 HA GLN 40 -11.714 -0.764 -6.832 1.00 18.08 ATOM 665 CB GLN 40 -10.771 -2.522 -7.624 1.00 8.28 ATOM 666 HB1 GLN 40 -11.440 -3.136 -7.037 1.00 18.08 ATOM 667 HB2 GLN 40 -9.783 -2.958 -7.593 1.00 18.08 ATOM 668 CG GLN 40 -11.250 -2.541 -9.066 1.00 21.48 ATOM 669 HG1 GLN 40 -10.463 -2.946 -9.684 1.00 18.08 ATOM 670 HG2 GLN 40 -11.466 -1.530 -9.375 1.00 18.08 ATOM 671 CD GLN 40 -12.498 -3.385 -9.259 1.00 18.22 ATOM 672 OE1 GLN 40 -12.569 -4.207 -10.173 1.00 32.30 ATOM 673 NE2 GLN 40 -13.488 -3.188 -8.397 1.00 19.76 ATOM 674 HE21 GLN 40 -13.363 -2.519 -7.692 1.00 18.08 ATOM 675 HE22 GLN 40 -14.306 -3.719 -8.501 1.00 18.08 ATOM 676 C GLN 40 -9.993 -1.225 -5.648 1.00 11.82 ATOM 677 O GLN 40 -10.462 -1.910 -4.737 1.00 10.27 ATOM 678 N GLN 41 -8.834 -0.573 -5.543 1.00 6.85 ATOM 679 HN GLN 41 -8.497 -0.071 -6.313 1.00 18.08 ATOM 680 CA GLN 41 -8.027 -0.628 -4.329 1.00 5.19 ATOM 681 HA GLN 41 -8.174 -1.599 -3.885 1.00 18.08 ATOM 682 CB GLN 41 -6.550 -0.482 -4.678 1.00 8.15 ATOM 683 HB1 GLN 41 -5.962 -0.694 -3.797 1.00 18.08 ATOM 684 HB2 GLN 41 -6.366 0.534 -4.985 1.00 18.08 ATOM 685 CG GLN 41 -6.086 -1.399 -5.789 1.00 2.90 ATOM 686 HG1 GLN 41 -6.168 -0.875 -6.727 1.00 18.08 ATOM 687 HG2 GLN 41 -6.719 -2.273 -5.808 1.00 18.08 ATOM 688 CD GLN 41 -4.652 -1.839 -5.602 1.00 2.09 ATOM 689 OE1 GLN 41 -4.262 -2.275 -4.521 1.00 6.89 ATOM 690 NE2 GLN 41 -3.856 -1.717 -6.654 1.00 7.56 ATOM 691 HE21 GLN 41 -4.234 -1.355 -7.481 1.00 18.08 ATOM 692 HE22 GLN 41 -2.925 -1.994 -6.562 1.00 18.08 ATOM 693 C GLN 41 -8.380 0.433 -3.294 1.00 9.83 ATOM 694 O GLN 41 -8.481 1.623 -3.595 1.00 9.67 ATOM 695 N ARG 42 -8.481 -0.030 -2.055 1.00 12.27 ATOM 696 HN ARG 42 -8.330 -0.986 -1.902 1.00 18.08 ATOM 697 CA ARG 42 -8.731 0.821 -0.902 1.00 3.49 ATOM 698 HA ARG 42 -8.566 1.848 -1.200 1.00 18.08 ATOM 699 CB ARG 42 -10.167 0.660 -0.364 1.00 20.59 ATOM 700 HB1 ARG 42 -10.629 1.633 -0.329 1.00 18.08 ATOM 701 HB2 ARG 42 -10.122 0.260 0.638 1.00 18.08 ATOM 702 CG ARG 42 -11.062 -0.249 -1.195 1.00 34.75 ATOM 703 HG1 ARG 42 -10.533 -1.161 -1.404 1.00 18.08 ATOM 704 HG2 ARG 42 -11.303 0.248 -2.122 1.00 18.08 ATOM 705 CD ARG 42 -12.357 -0.584 -0.465 1.00 28.80 ATOM 706 HD1 ARG 42 -12.162 -0.601 0.595 1.00 18.08 ATOM 707 HD2 ARG 42 -12.690 -1.561 -0.782 1.00 18.08 ATOM 708 NE ARG 42 -13.417 0.387 -0.741 1.00 40.00 ATOM 709 HE ARG 42 -13.645 0.548 -1.681 1.00 18.08 ATOM 710 CZ ARG 42 -14.089 1.055 0.199 1.00 40.00 ATOM 711 NH1 ARG 42 -13.817 0.875 1.486 1.00 40.00 ATOM 712 HH11 ARG 42 -13.104 0.235 1.766 1.00 18.08 ATOM 713 HH12 ARG 42 -14.328 1.384 2.179 1.00 18.08 ATOM 714 NH2 ARG 42 -15.040 1.909 -0.153 1.00 40.00 ATOM 715 HH21 ARG 42 -15.252 2.050 -1.120 1.00 18.08 ATOM 716 HH22 ARG 42 -15.546 2.411 0.548 1.00 18.08 ATOM 717 C ARG 42 -7.703 0.438 0.163 1.00 0.00 ATOM 718 O ARG 42 -7.792 -0.636 0.754 1.00 7.18 ATOM 719 N LEU 43 -6.693 1.285 0.361 1.00 4.32 ATOM 720 HN LEU 43 -6.644 2.109 -0.168 1.00 18.08 ATOM 721 CA LEU 43 -5.626 0.983 1.317 1.00 6.80 ATOM 722 HA LEU 43 -5.588 -0.091 1.424 1.00 18.08 ATOM 723 CB LEU 43 -4.279 1.463 0.774 1.00 1.28 ATOM 724 HB1 LEU 43 -3.498 1.071 1.408 1.00 18.08 ATOM 725 HB2 LEU 43 -4.255 2.542 0.824 1.00 18.08 ATOM 726 CG LEU 43 -3.986 1.035 -0.666 1.00 10.86 ATOM 727 HG LEU 43 -4.921 0.918 -1.195 1.00 18.08 ATOM 728 CD1 LEU 43 -3.172 2.096 -1.388 1.00 18.24 ATOM 729 HD11 LEU 43 -2.481 1.620 -2.067 1.00 18.08 ATOM 730 HD12 LEU 43 -2.621 2.681 -0.666 1.00 18.08 ATOM 731 HD13 LEU 43 -3.835 2.742 -1.944 1.00 18.08 ATOM 732 CD2 LEU 43 -3.263 -0.303 -0.689 1.00 6.39 ATOM 733 HD21 LEU 43 -2.348 -0.228 -0.120 1.00 18.08 ATOM 734 HD22 LEU 43 -3.031 -0.570 -1.709 1.00 18.08 ATOM 735 HD23 LEU 43 -3.896 -1.061 -0.253 1.00 18.08 ATOM 736 C LEU 43 -5.904 1.585 2.688 1.00 15.96 ATOM 737 O LEU 43 -6.312 2.742 2.802 1.00 10.88 ATOM 738 N ILE 44 -5.696 0.773 3.725 1.00 5.49 ATOM 739 HN ILE 44 -5.385 -0.141 3.559 1.00 18.08 ATOM 740 CA ILE 44 -5.944 1.198 5.100 1.00 3.46 ATOM 741 HA ILE 44 -6.202 2.246 5.081 1.00 18.08 ATOM 742 CB ILE 44 -7.129 0.424 5.731 1.00 2.68 ATOM 743 HB ILE 44 -6.726 -0.272 6.452 1.00 18.08 ATOM 744 CG1 ILE 44 -7.920 -0.362 4.679 1.00 8.04 ATOM 745 HG11 ILE 44 -7.247 -0.730 3.924 1.00 18.08 ATOM 746 HG12 ILE 44 -8.648 0.290 4.220 1.00 18.08 ATOM 747 CG2 ILE 44 -8.053 1.375 6.472 1.00 6.26 ATOM 748 HG21 ILE 44 -8.991 0.879 6.672 1.00 18.08 ATOM 749 HG22 ILE 44 -8.229 2.250 5.865 1.00 18.08 ATOM 750 HG23 ILE 44 -7.594 1.668 7.404 1.00 18.08 ATOM 751 CD1 ILE 44 -8.656 -1.547 5.263 1.00 27.16 ATOM 752 HD11 ILE 44 -8.923 -2.229 4.478 1.00 18.08 ATOM 753 HD12 ILE 44 -9.550 -1.206 5.762 1.00 18.08 ATOM 754 HD13 ILE 44 -8.018 -2.052 5.972 1.00 18.08 ATOM 755 C ILE 44 -4.721 1.008 5.999 1.00 4.24 ATOM 756 O ILE 44 -4.132 -0.073 6.045 1.00 11.01 ATOM 757 N PHE 45 -4.380 2.062 6.742 1.00 15.45 ATOM 758 HN PHE 45 -4.915 2.880 6.674 1.00 18.08 ATOM 759 CA PHE 45 -3.262 2.031 7.686 1.00 3.28 ATOM 760 HA PHE 45 -3.107 1.003 7.981 1.00 18.08 ATOM 761 HB1 PHE 45 -2.169 3.538 6.615 1.00 18.08 ATOM 762 HB2 PHE 45 -1.636 1.896 6.307 1.00 18.08 ATOM 763 CG PHE 45 -0.846 2.740 8.044 1.00 3.44 ATOM 764 CD1 PHE 45 0.049 1.707 8.266 1.00 6.22 ATOM 765 HD1 PHE 45 -0.067 0.778 7.725 1.00 18.08 ATOM 766 CD2 PHE 45 -0.681 3.924 8.744 1.00 17.25 ATOM 767 HD2 PHE 45 -1.373 4.736 8.580 1.00 18.08 ATOM 768 CE1 PHE 45 1.084 1.852 9.167 1.00 5.12 ATOM 769 HE1 PHE 45 1.768 1.042 9.331 1.00 18.08 ATOM 770 CE2 PHE 45 0.355 4.073 9.647 1.00 10.56 ATOM 771 HE2 PHE 45 0.474 5.001 10.186 1.00 18.08 ATOM 772 CZ PHE 45 1.240 3.035 9.857 1.00 3.02 ATOM 773 HZ PHE 45 2.051 3.148 10.561 1.00 18.08 ATOM 774 C PHE 45 -3.610 2.848 8.921 1.00 5.52 ATOM 775 O PHE 45 -4.007 4.010 8.815 1.00 5.60 ATOM 776 CB PHE 45 -1.972 2.575 7.062 1.00 0.11 ATOM 777 N ALA 46 -3.455 2.236 10.087 1.00 8.87 ATOM 778 HN ALA 46 -3.132 1.311 10.100 1.00 18.08 ATOM 779 CA ALA 46 -3.748 2.901 11.349 1.00 5.58 ATOM 780 HA ALA 46 -3.687 2.158 12.130 1.00 18.08 ATOM 781 CB ALA 46 -2.695 3.964 11.635 1.00 8.74 ATOM 782 HB1 ALA 46 -2.621 4.635 10.792 1.00 18.08 ATOM 783 HB2 ALA 46 -1.740 3.487 11.799 1.00 18.08 ATOM 784 HB3 ALA 46 -2.975 4.521 12.516 1.00 18.08 ATOM 785 C ALA 46 -5.159 3.499 11.356 1.00 8.46 ATOM 786 O ALA 46 -5.372 4.620 11.825 1.00 16.97 ATOM 787 N GLY 47 -6.121 2.722 10.853 1.00 10.55 ATOM 788 HN GLY 47 -5.885 1.834 10.514 1.00 18.08 ATOM 789 CA GLY 47 -7.513 3.152 10.825 1.00 13.57 ATOM 790 HA1 GLY 47 -7.780 3.500 11.813 1.00 18.08 ATOM 791 HA2 GLY 47 -8.130 2.302 10.584 1.00 18.08 ATOM 792 C GLY 47 -7.811 4.259 9.829 1.00 18.92 ATOM 793 O GLY 47 -8.896 4.842 9.871 1.00 20.87 ATOM 794 N LYS 48 -6.864 4.564 8.943 1.00 8.19 ATOM 795 HN LYS 48 -6.014 4.076 8.958 1.00 18.08 ATOM 796 CA LYS 48 -7.063 5.629 7.958 1.00 10.95 ATOM 797 HA LYS 48 -8.021 6.075 8.141 1.00 18.08 ATOM 798 CB LYS 48 -5.979 6.699 8.115 1.00 14.73 ATOM 799 HB1 LYS 48 -5.195 6.497 7.398 1.00 18.08 ATOM 800 HB2 LYS 48 -5.564 6.635 9.109 1.00 18.08 ATOM 801 CG LYS 48 -6.466 8.126 7.889 1.00 20.27 ATOM 802 HG1 LYS 48 -7.041 8.162 6.979 1.00 18.08 ATOM 803 HG2 LYS 48 -5.609 8.775 7.794 1.00 18.08 ATOM 804 CD LYS 48 -7.321 8.626 9.044 1.00 31.81 ATOM 805 HD1 LYS 48 -7.395 9.701 8.981 1.00 18.08 ATOM 806 HD2 LYS 48 -6.841 8.353 9.971 1.00 18.08 ATOM 807 CE LYS 48 -8.724 8.033 9.029 1.00 40.00 ATOM 808 HE1 LYS 48 -9.360 8.641 9.654 1.00 18.08 ATOM 809 HE2 LYS 48 -8.680 7.036 9.435 1.00 18.08 ATOM 810 NZ LYS 48 -9.313 7.972 7.658 1.00 40.00 ATOM 811 HZ1 LYS 48 -9.781 8.871 7.430 1.00 18.08 ATOM 812 HZ2 LYS 48 -10.014 7.206 7.604 1.00 18.08 ATOM 813 HZ3 LYS 48 -8.575 7.792 6.954 1.00 18.08 ATOM 814 C LYS 48 -7.035 5.123 6.526 1.00 12.55 ATOM 815 O LYS 48 -6.179 4.318 6.155 1.00 7.91 ATOM 816 N GLN 49 -7.939 5.660 5.707 1.00 10.43 ATOM 817 HN GLN 49 -8.560 6.332 6.053 1.00 18.08 ATOM 818 CA GLN 49 -7.973 5.328 4.297 1.00 0.05 ATOM 819 HA GLN 49 -7.634 4.307 4.186 1.00 18.08 ATOM 820 CB GLN 49 -9.380 5.469 3.713 1.00 10.88 ATOM 821 HB1 GLN 49 -9.368 6.223 2.940 1.00 18.08 ATOM 822 HB2 GLN 49 -10.057 5.776 4.497 1.00 18.08 ATOM 823 CG GLN 49 -9.900 4.174 3.111 1.00 19.12 ATOM 824 HG1 GLN 49 -10.511 3.670 3.844 1.00 18.08 ATOM 825 HG2 GLN 49 -9.055 3.549 2.860 1.00 18.08 ATOM 826 CD GLN 49 -10.723 4.388 1.857 1.00 23.97 ATOM 827 OE1 GLN 49 -11.265 5.469 1.625 1.00 40.00 ATOM 828 NE2 GLN 49 -10.821 3.348 1.042 1.00 35.21 ATOM 829 HE21 GLN 49 -10.363 2.519 1.295 1.00 18.08 ATOM 830 HE22 GLN 49 -11.347 3.448 0.221 1.00 18.08 ATOM 831 C GLN 49 -6.992 6.255 3.600 1.00 9.57 ATOM 832 O GLN 49 -7.100 7.478 3.705 1.00 9.29 ATOM 833 N LEU 50 -6.000 5.670 2.956 1.00 6.00 ATOM 834 HN LEU 50 -5.946 4.692 2.954 1.00 18.08 ATOM 835 CA LEU 50 -4.947 6.441 2.309 1.00 4.65 ATOM 836 HA LEU 50 -4.649 7.213 3.002 1.00 18.08 ATOM 837 CB LEU 50 -3.748 5.535 2.063 1.00 14.77 ATOM 838 HB1 LEU 50 -2.880 6.152 1.892 1.00 18.08 ATOM 839 HB2 LEU 50 -3.938 4.947 1.176 1.00 18.08 ATOM 840 CG LEU 50 -3.439 4.583 3.220 1.00 7.91 ATOM 841 HG LEU 50 -4.307 3.971 3.417 1.00 18.08 ATOM 842 CD1 LEU 50 -2.297 3.661 2.857 1.00 16.99 ATOM 843 HD11 LEU 50 -1.431 4.245 2.589 1.00 18.08 ATOM 844 HD12 LEU 50 -2.586 3.036 2.026 1.00 18.08 ATOM 845 HD13 LEU 50 -2.064 3.046 3.704 1.00 18.08 ATOM 846 CD2 LEU 50 -3.116 5.360 4.489 1.00 9.76 ATOM 847 HD21 LEU 50 -3.207 4.707 5.345 1.00 18.08 ATOM 848 HD22 LEU 50 -3.805 6.186 4.593 1.00 18.08 ATOM 849 HD23 LEU 50 -2.106 5.739 4.433 1.00 18.08 ATOM 850 C LEU 50 -5.409 7.116 1.020 1.00 6.43 ATOM 851 O LEU 50 -6.096 6.514 0.193 1.00 10.17 ATOM 852 N GLU 51 -5.019 8.385 0.873 1.00 3.98 ATOM 853 HN GLU 51 -4.478 8.796 1.580 1.00 18.08 ATOM 854 CA GLU 51 -5.376 9.189 -0.295 1.00 9.27 ATOM 855 HA GLU 51 -6.270 8.762 -0.723 1.00 18.08 ATOM 856 CB GLU 51 -5.676 10.625 0.143 1.00 37.37 ATOM 857 HB1 GLU 51 -4.872 11.268 -0.184 1.00 18.08 ATOM 858 HB2 GLU 51 -5.730 10.652 1.222 1.00 18.08 ATOM 859 CG GLU 51 -6.983 11.172 -0.410 1.00 40.00 ATOM 860 HG1 GLU 51 -7.195 10.682 -1.348 1.00 18.08 ATOM 861 HG2 GLU 51 -6.873 12.233 -0.576 1.00 18.08 ATOM 862 CD GLU 51 -8.156 10.951 0.528 1.00 40.00 ATOM 863 OE1 GLU 51 -8.796 9.882 0.437 1.00 40.00 ATOM 864 OE2 GLU 51 -8.436 11.848 1.352 1.00 40.00 ATOM 865 C GLU 51 -4.263 9.157 -1.353 1.00 5.25 ATOM 866 O GLU 51 -3.081 9.263 -1.038 1.00 9.05 ATOM 867 N ASP 52 -4.669 8.973 -2.605 1.00 18.23 ATOM 868 HN ASP 52 -5.629 8.871 -2.772 1.00 18.08 ATOM 869 CA ASP 52 -3.749 8.869 -3.747 1.00 22.44 ATOM 870 HA ASP 52 -3.259 7.913 -3.676 1.00 18.08 ATOM 871 CB ASP 52 -4.552 8.887 -5.048 1.00 20.02 ATOM 872 HB1 ASP 52 -3.951 9.329 -5.829 1.00 18.08 ATOM 873 HB2 ASP 52 -5.443 9.480 -4.906 1.00 18.08 ATOM 874 CG ASP 52 -4.966 7.498 -5.490 1.00 24.52 ATOM 875 OD1 ASP 52 -4.155 6.560 -5.338 1.00 26.85 ATOM 876 OD2 ASP 52 -6.101 7.347 -5.988 1.00 36.43 ATOM 877 C ASP 52 -2.667 9.960 -3.817 1.00 16.63 ATOM 878 O ASP 52 -1.511 9.660 -4.123 1.00 17.94 ATOM 879 N GLY 53 -3.046 11.218 -3.605 1.00 23.78 ATOM 880 HN GLY 53 -3.987 11.410 -3.412 1.00 18.08 ATOM 881 CA GLY 53 -2.092 12.319 -3.726 1.00 3.93 ATOM 882 HA1 GLY 53 -2.644 13.246 -3.766 1.00 18.08 ATOM 883 HA2 GLY 53 -1.560 12.202 -4.658 1.00 18.08 ATOM 884 C GLY 53 -1.065 12.418 -2.612 1.00 4.72 ATOM 885 O GLY 53 -0.056 13.111 -2.767 1.00 15.80 ATOM 886 N ARG 54 -1.304 11.750 -1.492 1.00 15.61 ATOM 887 HN ARG 54 -2.120 11.216 -1.414 1.00 18.08 ATOM 888 CA ARG 54 -0.366 11.812 -0.372 1.00 3.74 ATOM 889 HA ARG 54 0.071 12.800 -0.373 1.00 18.08 ATOM 890 CB ARG 54 -1.065 11.588 0.978 1.00 5.36 ATOM 891 HB1 ARG 54 -0.789 12.392 1.644 1.00 18.08 ATOM 892 HB2 ARG 54 -0.718 10.656 1.398 1.00 18.08 ATOM 893 CG ARG 54 -2.582 11.533 0.906 1.00 6.39 ATOM 894 HG1 ARG 54 -2.889 10.507 0.778 1.00 18.08 ATOM 895 HG2 ARG 54 -2.918 12.121 0.065 1.00 18.08 ATOM 896 CD ARG 54 -3.216 12.082 2.170 1.00 14.93 ATOM 897 HD1 ARG 54 -2.568 11.863 3.005 1.00 18.08 ATOM 898 HD2 ARG 54 -4.167 11.597 2.318 1.00 18.08 ATOM 899 NE ARG 54 -3.418 13.527 2.092 1.00 17.93 ATOM 900 HE ARG 54 -2.619 14.093 2.087 1.00 18.08 ATOM 901 CZ ARG 54 -4.613 14.114 2.027 1.00 23.35 ATOM 902 NH1 ARG 54 -5.726 13.389 2.024 1.00 26.64 ATOM 903 HH11 ARG 54 -5.677 12.394 2.069 1.00 18.08 ATOM 904 HH12 ARG 54 -6.615 13.843 1.975 1.00 18.08 ATOM 905 NH2 ARG 54 -4.694 15.435 1.962 1.00 31.14 ATOM 906 HH21 ARG 54 -3.860 15.988 1.961 1.00 18.08 ATOM 907 HH22 ARG 54 -5.588 15.879 1.914 1.00 18.08 ATOM 908 C ARG 54 0.754 10.799 -0.537 1.00 5.11 ATOM 909 O ARG 54 0.695 9.917 -1.392 1.00 17.68 ATOM 910 N THR 55 1.766 10.937 0.306 1.00 14.52 ATOM 911 HN THR 55 1.733 11.659 0.965 1.00 18.08 ATOM 912 CA THR 55 2.910 10.037 0.291 1.00 20.44 ATOM 913 HA THR 55 2.792 9.347 -0.530 1.00 18.08 ATOM 914 CB THR 55 4.235 10.800 0.128 1.00 12.69 ATOM 915 HB THR 55 5.015 10.086 -0.100 1.00 18.08 ATOM 916 OG1 THR 55 4.582 11.451 1.338 1.00 16.76 ATOM 917 HG1 THR 55 5.441 11.139 1.635 1.00 18.08 ATOM 918 CG2 THR 55 4.240 11.848 -0.962 1.00 16.22 ATOM 919 HG21 THR 55 3.301 11.828 -1.490 1.00 18.08 ATOM 920 HG22 THR 55 5.048 11.643 -1.650 1.00 18.08 ATOM 921 HG23 THR 55 4.387 12.822 -0.519 1.00 18.08 ATOM 922 C THR 55 2.996 9.261 1.593 1.00 13.56 ATOM 923 O THR 55 2.771 9.819 2.661 1.00 10.48 ATOM 924 N LEU 56 3.349 7.985 1.488 1.00 5.61 ATOM 925 HN LEU 56 3.495 7.616 0.591 1.00 18.08 ATOM 926 CA LEU 56 3.530 7.101 2.651 1.00 8.39 ATOM 927 HA LEU 56 2.573 6.705 2.938 1.00 18.08 ATOM 928 CB LEU 56 4.464 5.951 2.277 1.00 8.18 ATOM 929 HB1 LEU 56 4.641 5.363 3.165 1.00 18.08 ATOM 930 HB2 LEU 56 5.406 6.377 1.961 1.00 18.08 ATOM 931 CG LEU 56 3.976 5.019 1.180 1.00 17.20 ATOM 932 HG LEU 56 3.792 5.587 0.281 1.00 18.08 ATOM 933 CD1 LEU 56 5.038 3.973 0.878 1.00 15.45 ATOM 934 HD11 LEU 56 4.834 3.518 -0.079 1.00 18.08 ATOM 935 HD12 LEU 56 5.026 3.215 1.648 1.00 18.08 ATOM 936 HD13 LEU 56 6.011 4.444 0.854 1.00 18.08 ATOM 937 CD2 LEU 56 2.682 4.359 1.603 1.00 6.77 ATOM 938 HD21 LEU 56 1.846 4.946 1.256 1.00 18.08 ATOM 939 HD22 LEU 56 2.658 4.298 2.674 1.00 18.08 ATOM 940 HD23 LEU 56 2.628 3.367 1.186 1.00 18.08 ATOM 941 C LEU 56 4.185 7.801 3.850 1.00 7.37 ATOM 942 O LEU 56 4.091 7.318 4.979 1.00 10.62 ATOM 943 N SER 57 4.868 8.912 3.601 1.00 6.95 ATOM 944 HN SER 57 4.904 9.243 2.681 1.00 18.08 ATOM 945 CA SER 57 5.560 9.635 4.679 1.00 8.36 ATOM 946 HA SER 57 5.896 8.892 5.390 1.00 18.08 ATOM 947 CB SER 57 6.791 10.410 4.173 1.00 7.72 ATOM 948 HB1 SER 57 7.371 9.775 3.519 1.00 18.08 ATOM 949 HB2 SER 57 7.401 10.694 5.020 1.00 18.08 ATOM 950 OG SER 57 6.433 11.589 3.464 1.00 12.16 ATOM 951 HG SER 57 5.587 11.914 3.775 1.00 18.08 ATOM 952 C SER 57 4.610 10.568 5.399 1.00 11.59 ATOM 953 O SER 57 4.810 10.890 6.571 1.00 18.59 ATOM 954 N ASP 58 3.558 10.976 4.701 1.00 7.08 ATOM 955 HN ASP 58 3.431 10.662 3.777 1.00 18.08 ATOM 956 CA ASP 58 2.562 11.841 5.274 1.00 10.67 ATOM 957 HA ASP 58 3.056 12.712 5.679 1.00 18.08 ATOM 958 CB ASP 58 1.587 12.267 4.179 1.00 9.52 ATOM 959 HB1 ASP 58 1.096 11.388 3.786 1.00 18.08 ATOM 960 HB2 ASP 58 2.138 12.749 3.385 1.00 18.08 ATOM 961 CG ASP 58 0.532 13.225 4.679 1.00 13.90 ATOM 962 OD1 ASP 58 -0.456 12.755 5.280 1.00 12.29 ATOM 963 OD2 ASP 58 0.691 14.445 4.468 1.00 16.26 ATOM 964 C ASP 58 1.836 11.096 6.391 1.00 11.96 ATOM 965 O ASP 58 1.382 11.695 7.365 1.00 10.57 ATOM 966 N TYR 59 1.727 9.775 6.218 1.00 7.50 ATOM 967 HN TYR 59 2.097 9.374 5.405 1.00 18.08 ATOM 968 CA TYR 59 1.052 8.901 7.173 1.00 12.45 ATOM 969 HA TYR 59 0.311 9.488 7.690 1.00 18.08 ATOM 970 CB TYR 59 0.354 7.803 6.400 1.00 5.61 ATOM 971 HB1 TYR 59 0.382 6.887 6.969 1.00 18.08 ATOM 972 HB2 TYR 59 0.858 7.658 5.454 1.00 18.08 ATOM 973 CG TYR 59 -1.073 8.141 6.122 1.00 7.21 ATOM 974 CD1 TYR 59 -2.038 7.894 7.074 1.00 10.56 ATOM 975 HD1 TYR 59 -1.746 7.440 8.010 1.00 18.08 ATOM 976 CD2 TYR 59 -1.455 8.725 4.922 1.00 9.84 ATOM 977 HD2 TYR 59 -0.704 8.926 4.171 1.00 18.08 ATOM 978 CE1 TYR 59 -3.352 8.212 6.848 1.00 10.11 ATOM 979 HE1 TYR 59 -4.082 8.013 7.607 1.00 18.08 ATOM 980 CE2 TYR 59 -2.774 9.048 4.683 1.00 6.13 ATOM 981 HE2 TYR 59 -3.058 9.501 3.744 1.00 18.08 ATOM 982 CZ TYR 59 -3.721 8.789 5.650 1.00 5.07 ATOM 983 OH TYR 59 -5.038 9.108 5.422 1.00 13.28 ATOM 984 HH TYR 59 -5.245 9.939 5.853 1.00 18.08 ATOM 985 C TYR 59 2.002 8.285 8.203 1.00 7.02 ATOM 986 O TYR 59 1.583 7.538 9.087 1.00 23.13 ATOM 987 N ASN 60 3.265 8.613 8.073 1.00 14.00 ATOM 988 HN ASN 60 3.504 9.211 7.344 1.00 18.08 ATOM 989 CA ASN 60 4.315 8.125 8.974 1.00 15.92 ATOM 990 HA ASN 60 5.221 8.632 8.687 1.00 18.08 ATOM 991 CB ASN 60 4.008 8.490 10.435 1.00 32.23 ATOM 992 HB1 ASN 60 3.282 7.795 10.829 1.00 18.08 ATOM 993 HB2 ASN 60 3.595 9.487 10.465 1.00 18.08 ATOM 994 CG ASN 60 5.240 8.461 11.337 1.00 40.00 ATOM 995 OD1 ASN 60 5.135 8.184 12.532 1.00 34.58 ATOM 996 ND2 ASN 60 6.415 8.757 10.780 1.00 36.76 ATOM 997 HD21 ASN 60 6.439 8.979 9.829 1.00 18.08 ATOM 998 HD22 ASN 60 7.213 8.742 11.352 1.00 18.08 ATOM 999 C ASN 60 4.573 6.622 8.826 1.00 15.06 ATOM 1000 O ASN 60 5.196 6.017 9.697 1.00 15.64 ATOM 1001 N ILE 61 4.126 6.027 7.713 1.00 9.68 ATOM 1002 HN ILE 61 3.629 6.557 7.039 1.00 18.08 ATOM 1003 CA ILE 61 4.381 4.605 7.455 1.00 9.82 ATOM 1004 HA ILE 61 3.878 4.025 8.216 1.00 18.08 ATOM 1005 CB ILE 61 3.814 4.222 6.078 1.00 14.22 ATOM 1006 HB ILE 61 4.409 4.703 5.316 1.00 18.08 ATOM 1007 CG1 ILE 61 2.374 4.740 5.994 1.00 15.93 ATOM 1008 HG11 ILE 61 2.372 5.801 6.196 1.00 18.08 ATOM 1009 HG12 ILE 61 1.777 4.241 6.740 1.00 18.08 ATOM 1010 CG2 ILE 61 3.872 2.718 5.855 1.00 13.77 ATOM 1011 HG21 ILE 61 3.183 2.446 5.070 1.00 18.08 ATOM 1012 HG22 ILE 61 3.600 2.208 6.767 1.00 18.08 ATOM 1013 HG23 ILE 61 4.874 2.435 5.569 1.00 18.08 ATOM 1014 CD1 ILE 61 1.712 4.529 4.661 1.00 13.24 ATOM 1015 HD11 ILE 61 0.642 4.494 4.794 1.00 18.08 ATOM 1016 HD12 ILE 61 2.055 3.601 4.233 1.00 18.08 ATOM 1017 HD13 ILE 61 1.965 5.348 4.006 1.00 18.08 ATOM 1018 C ILE 61 5.897 4.345 7.539 1.00 12.17 ATOM 1019 O ILE 61 6.685 5.040 6.896 1.00 18.54 ATOM 1020 N GLN 62 6.295 3.371 8.368 1.00 10.47 ATOM 1021 HN GLN 62 5.528 2.840 8.872 1.00 18.08 ATOM 1022 CA GLN 62 7.831 3.108 8.559 1.00 14.02 ATOM 1023 HA GLN 62 8.345 3.892 8.014 1.00 18.08 ATOM 1024 CB GLN 62 8.261 3.205 10.030 1.00 26.69 ATOM 1025 HB1 GLN 62 9.335 3.351 10.064 1.00 18.08 ATOM 1026 HB2 GLN 62 8.025 2.281 10.525 1.00 18.08 ATOM 1027 CG GLN 62 7.614 4.345 10.797 1.00 19.98 ATOM 1028 HG1 GLN 62 6.751 4.680 10.251 1.00 18.08 ATOM 1029 HG2 GLN 62 8.325 5.156 10.879 1.00 18.08 ATOM 1030 CD GLN 62 7.184 3.941 12.194 1.00 40.00 ATOM 1031 OE1 GLN 62 7.309 4.714 13.142 1.00 40.00 ATOM 1032 NE2 GLN 62 6.668 2.723 12.329 1.00 37.81 ATOM 1033 HE21 GLN 62 6.593 2.159 11.532 1.00 18.08 ATOM 1034 HE22 GLN 62 6.386 2.437 13.222 1.00 18.08 ATOM 1035 C GLN 62 8.329 1.760 7.988 1.00 26.14 ATOM 1036 O GLN 62 7.462 0.981 7.585 1.00 14.13 ATOM 1037 N LYS 63 9.709 1.403 7.893 1.00 13.64 ATOM 1038 HN LYS 63 10.599 2.029 8.197 1.00 18.08 ATOM 1039 CA LYS 63 9.960 0.068 7.290 1.00 10.07 ATOM 1040 HA LYS 63 9.630 0.120 6.264 1.00 18.08 ATOM 1041 CB LYS 63 11.448 -0.193 7.297 1.00 9.94 ATOM 1042 HB1 LYS 63 11.854 0.200 6.384 1.00 18.08 ATOM 1043 HB2 LYS 63 11.620 -1.257 7.331 1.00 18.08 ATOM 1044 CG LYS 63 12.195 0.459 8.456 1.00 14.99 ATOM 1045 HG1 LYS 63 12.151 1.531 8.337 1.00 18.08 ATOM 1046 HG2 LYS 63 13.225 0.140 8.422 1.00 18.08 ATOM 1047 CD LYS 63 11.607 0.082 9.811 1.00 16.58 ATOM 1048 HD1 LYS 63 12.414 -0.191 10.472 1.00 18.08 ATOM 1049 HD2 LYS 63 10.954 -0.762 9.684 1.00 18.08 ATOM 1050 CE LYS 63 10.820 1.228 10.443 1.00 40.00 ATOM 1051 HE1 LYS 63 9.970 1.454 9.822 1.00 18.08 ATOM 1052 HE2 LYS 63 11.455 2.096 10.507 1.00 18.08 ATOM 1053 NZ LYS 63 10.329 0.889 11.807 1.00 38.13 ATOM 1054 HZ1 LYS 63 9.304 1.067 11.872 1.00 18.08 ATOM 1055 HZ2 LYS 63 10.814 1.471 12.518 1.00 18.08 ATOM 1056 HZ3 LYS 63 10.507 -0.114 12.014 1.00 18.08 ATOM 1057 C LYS 63 9.215 -1.141 7.973 1.00 14.13 ATOM 1058 O LYS 63 9.213 -1.253 9.198 1.00 14.57 ATOM 1059 N GLU 64 8.602 -2.061 7.156 1.00 8.66 ATOM 1060 HN GLU 64 8.608 -1.932 6.183 1.00 18.08 ATOM 1061 CA GLU 64 7.918 -3.267 7.670 1.00 6.22 ATOM 1062 HA GLU 64 7.710 -3.899 6.818 1.00 18.08 ATOM 1063 CB GLU 64 8.835 -4.059 8.643 1.00 37.05 ATOM 1064 HB1 GLU 64 8.283 -4.910 9.021 1.00 18.08 ATOM 1065 HB2 GLU 64 9.099 -3.425 9.472 1.00 18.08 ATOM 1066 CG GLU 64 10.126 -4.580 8.015 1.00 30.42 ATOM 1067 HG1 GLU 64 10.915 -3.867 8.204 1.00 18.08 ATOM 1068 HG2 GLU 64 9.978 -4.675 6.956 1.00 18.08 ATOM 1069 CD GLU 64 10.560 -5.933 8.563 1.00 40.00 ATOM 1070 OE1 GLU 64 9.866 -6.937 8.294 1.00 35.22 ATOM 1071 OE2 GLU 64 11.602 -5.990 9.253 1.00 40.00 ATOM 1072 C GLU 64 6.597 -2.929 8.351 1.00 14.20 ATOM 1073 O GLU 64 6.332 -3.394 9.462 1.00 10.99 ATOM 1074 N SER 65 5.730 -2.185 7.655 1.00 8.24 ATOM 1075 HN SER 65 5.906 -1.905 6.743 1.00 18.08 ATOM 1076 CA SER 65 4.460 -1.848 8.160 1.00 14.34 ATOM 1077 HA SER 65 4.396 -2.138 9.200 1.00 18.08 ATOM 1078 CB SER 65 4.212 -0.351 8.002 1.00 5.38 ATOM 1079 HB1 SER 65 3.678 -0.173 7.080 1.00 18.08 ATOM 1080 HB2 SER 65 5.160 0.168 7.974 1.00 18.08 ATOM 1081 OG SER 65 3.451 0.152 9.077 1.00 13.82 ATOM 1082 HG SER 65 2.726 -0.449 9.260 1.00 18.08 ATOM 1083 C SER 65 3.505 -2.635 7.339 1.00 4.04 ATOM 1084 O SER 65 3.854 -3.076 6.238 1.00 8.12 ATOM 1085 N THR 66 2.335 -2.839 7.843 1.00 5.73 ATOM 1086 HN THR 66 2.114 -2.480 8.727 1.00 18.08 ATOM 1087 CA THR 66 1.380 -3.608 7.101 1.00 6.64 ATOM 1088 HA THR 66 1.859 -3.920 6.187 1.00 18.08 ATOM 1089 CB THR 66 0.974 -4.850 7.868 1.00 4.55 ATOM 1090 HB THR 66 0.422 -4.559 8.748 1.00 18.08 ATOM 1091 OG1 THR 66 2.117 -5.586 8.272 1.00 5.15 ATOM 1092 HG1 THR 66 2.280 -5.439 9.206 1.00 18.08 ATOM 1093 CG2 THR 66 0.100 -5.765 7.046 1.00 4.75 ATOM 1094 HG21 THR 66 0.376 -6.791 7.232 1.00 18.08 ATOM 1095 HG22 THR 66 0.237 -5.539 5.997 1.00 18.08 ATOM 1096 HG23 THR 66 -0.933 -5.612 7.316 1.00 18.08 ATOM 1097 C THR 66 0.168 -2.794 6.735 1.00 5.09 ATOM 1098 O THR 66 -0.568 -2.320 7.601 1.00 5.22 ATOM 1099 N LEU 67 -0.045 -2.670 5.437 1.00 9.04 ATOM 1100 HN LEU 67 0.578 -3.096 4.806 1.00 18.08 ATOM 1101 CA LEU 67 -1.197 -1.959 4.928 1.00 5.86 ATOM 1102 HA LEU 67 -1.526 -1.262 5.683 1.00 18.08 ATOM 1103 CB LEU 67 -0.870 -1.209 3.635 1.00 16.39 ATOM 1104 HB1 LEU 67 -1.691 -1.355 2.947 1.00 18.08 ATOM 1105 HB2 LEU 67 0.019 -1.639 3.203 1.00 18.08 ATOM 1106 CG LEU 67 -0.656 0.291 3.794 1.00 27.95 ATOM 1107 HG LEU 67 0.187 0.464 4.447 1.00 18.08 ATOM 1108 CD1 LEU 67 -0.356 0.935 2.450 1.00 8.78 ATOM 1109 HD11 LEU 67 0.034 1.930 2.606 1.00 18.08 ATOM 1110 HD12 LEU 67 -1.264 0.991 1.868 1.00 18.08 ATOM 1111 HD13 LEU 67 0.374 0.340 1.921 1.00 18.08 ATOM 1112 CD2 LEU 67 -1.879 0.922 4.426 1.00 35.75 ATOM 1113 HD21 LEU 67 -1.720 1.982 4.526 1.00 18.08 ATOM 1114 HD22 LEU 67 -2.042 0.492 5.401 1.00 18.08 ATOM 1115 HD23 LEU 67 -2.743 0.744 3.804 1.00 18.08 ATOM 1116 C LEU 67 -2.293 -2.966 4.660 1.00 3.15 ATOM 1117 O LEU 67 -2.010 -4.111 4.304 1.00 5.11 ATOM 1118 N HIS 68 -3.535 -2.547 4.816 1.00 2.33 ATOM 1119 HN HIS 68 -3.704 -1.622 5.092 1.00 18.08 ATOM 1120 CA HIS 68 -4.651 -3.436 4.566 1.00 1.97 ATOM 1121 HA HIS 68 -4.260 -4.440 4.488 1.00 18.08 ATOM 1122 CB HIS 68 -5.658 -3.388 5.711 1.00 7.43 ATOM 1123 HB1 HIS 68 -6.658 -3.357 5.305 1.00 18.08 ATOM 1124 HB2 HIS 68 -5.483 -2.502 6.304 1.00 18.08 ATOM 1125 CG HIS 68 -5.560 -4.578 6.610 1.00 12.05 ATOM 1126 ND1 HIS 68 -5.625 -5.872 6.143 1.00 27.47 ATOM 1127 HD1 HIS 68 -5.745 -6.137 5.207 1.00 18.08 ATOM 1128 CD2 HIS 68 -5.385 -4.671 7.949 1.00 16.28 ATOM 1129 HD2 HIS 68 -5.285 -3.847 8.641 1.00 18.08 ATOM 1130 CE1 HIS 68 -5.497 -6.709 7.153 1.00 16.36 ATOM 1131 HE1 HIS 68 -5.508 -7.785 7.082 1.00 18.08 ATOM 1132 NE2 HIS 68 -5.350 -6.008 8.262 1.00 28.14 ATOM 1133 HE2 HIS 68 -5.405 -6.377 9.169 1.00 18.08 ATOM 1134 C HIS 68 -5.309 -3.076 3.252 1.00 6.68 ATOM 1135 O HIS 68 -5.648 -1.917 3.015 1.00 6.33 ATOM 1136 N LEU 69 -5.467 -4.070 2.391 1.00 6.96 ATOM 1137 HN LEU 69 -5.162 -4.969 2.633 1.00 18.08 ATOM 1138 CA LEU 69 -6.072 -3.849 1.091 1.00 9.39 ATOM 1139 HA LEU 69 -6.111 -2.783 0.923 1.00 18.08 ATOM 1140 CB LEU 69 -5.239 -4.489 -0.019 1.00 7.66 ATOM 1141 HB1 LEU 69 -5.719 -5.410 -0.316 1.00 18.08 ATOM 1142 HB2 LEU 69 -4.263 -4.723 0.379 1.00 18.08 ATOM 1143 CG LEU 69 -5.059 -3.623 -1.266 1.00 17.95 ATOM 1144 HG LEU 69 -4.495 -2.740 -1.004 1.00 18.08 ATOM 1145 CD1 LEU 69 -4.279 -4.377 -2.330 1.00 15.64 ATOM 1146 HD11 LEU 69 -3.652 -5.117 -1.858 1.00 18.08 ATOM 1147 HD12 LEU 69 -3.664 -3.685 -2.882 1.00 18.08 ATOM 1148 HD13 LEU 69 -4.968 -4.865 -3.003 1.00 18.08 ATOM 1149 CD2 LEU 69 -6.410 -3.174 -1.809 1.00 12.61 ATOM 1150 HD21 LEU 69 -6.261 -2.584 -2.702 1.00 18.08 ATOM 1151 HD22 LEU 69 -6.918 -2.579 -1.065 1.00 18.08 ATOM 1152 HD23 LEU 69 -7.009 -4.041 -2.047 1.00 18.08 ATOM 1153 C LEU 69 -7.482 -4.397 1.044 1.00 5.87 ATOM 1154 O LEU 69 -7.697 -5.607 1.129 1.00 9.41 ATOM 1155 N VAL 70 -8.433 -3.498 0.867 1.00 7.25 ATOM 1156 HN VAL 70 -8.186 -2.553 0.777 1.00 18.08 ATOM 1157 CA VAL 70 -9.826 -3.878 0.754 1.00 6.80 ATOM 1158 HA VAL 70 -9.930 -4.892 1.115 1.00 18.08 ATOM 1159 CB VAL 70 -10.760 -2.955 1.569 1.00 16.50 ATOM 1160 HB VAL 70 -11.317 -2.338 0.882 1.00 18.08 ATOM 1161 CG1 VAL 70 -11.749 -3.779 2.379 1.00 23.21 ATOM 1162 HG11 VAL 70 -11.391 -4.795 2.458 1.00 18.08 ATOM 1163 HG12 VAL 70 -12.711 -3.773 1.888 1.00 18.08 ATOM 1164 HG13 VAL 70 -11.847 -3.355 3.368 1.00 18.08 ATOM 1165 CG2 VAL 70 -9.957 -2.046 2.481 1.00 4.36 ATOM 1166 HG21 VAL 70 -9.445 -1.305 1.892 1.00 18.08 ATOM 1167 HG22 VAL 70 -9.234 -2.638 3.019 1.00 18.08 ATOM 1168 HG23 VAL 70 -10.618 -1.558 3.181 1.00 18.08 ATOM 1169 C VAL 70 -10.194 -3.831 -0.713 1.00 5.75 ATOM 1170 O VAL 70 -9.680 -2.988 -1.448 1.00 8.83 ATOM 1171 N LEU 71 -11.038 -4.746 -1.158 1.00 13.56 ATOM 1172 HN LEU 71 -11.397 -5.419 -0.542 1.00 18.08 ATOM 1173 CA LEU 71 -11.405 -4.783 -2.563 1.00 11.58 ATOM 1174 HA LEU 71 -10.979 -3.907 -3.030 1.00 18.08 ATOM 1175 CB LEU 71 -10.815 -6.014 -3.237 1.00 30.57 ATOM 1176 HB1 LEU 71 -11.621 -6.613 -3.631 1.00 18.08 ATOM 1177 HB2 LEU 71 -10.287 -6.590 -2.490 1.00 18.08 ATOM 1178 CG LEU 71 -9.851 -5.693 -4.377 1.00 27.06 ATOM 1179 HG LEU 71 -9.510 -4.673 -4.270 1.00 18.08 ATOM 1180 CD1 LEU 71 -8.634 -6.600 -4.319 1.00 17.95 ATOM 1181 HD11 LEU 71 -7.827 -6.085 -3.818 1.00 18.08 ATOM 1182 HD12 LEU 71 -8.330 -6.860 -5.320 1.00 18.08 ATOM 1183 HD13 LEU 71 -8.881 -7.498 -3.774 1.00 18.08 ATOM 1184 CD2 LEU 71 -10.558 -5.812 -5.719 1.00 22.90 ATOM 1185 HD21 LEU 71 -11.155 -4.928 -5.890 1.00 18.08 ATOM 1186 HD22 LEU 71 -11.199 -6.682 -5.712 1.00 18.08 ATOM 1187 HD23 LEU 71 -9.825 -5.910 -6.505 1.00 18.08 ATOM 1188 C LEU 71 -12.902 -4.734 -2.766 1.00 11.93 ATOM 1189 O LEU 71 -13.623 -5.684 -2.458 1.00 16.54 ATOM 1190 N ARG 72 -13.352 -3.614 -3.307 1.00 24.05 ATOM 1191 HN ARG 72 -12.712 -2.906 -3.535 1.00 18.08 ATOM 1192 CA ARG 72 -14.756 -3.407 -3.585 1.00 32.79 ATOM 1193 HA ARG 72 -15.328 -3.920 -2.827 1.00 18.08 ATOM 1194 CB ARG 72 -15.079 -1.920 -3.535 1.00 18.99 ATOM 1195 HB1 ARG 72 -14.472 -1.406 -4.266 1.00 18.08 ATOM 1196 HB2 ARG 72 -14.844 -1.541 -2.551 1.00 18.08 ATOM 1197 CG ARG 72 -16.531 -1.622 -3.832 1.00 40.00 ATOM 1198 HG1 ARG 72 -16.985 -2.500 -4.268 1.00 18.08 ATOM 1199 HG2 ARG 72 -16.577 -0.807 -4.532 1.00 18.08 ATOM 1200 CD ARG 72 -17.295 -1.247 -2.572 1.00 40.00 ATOM 1201 HD1 ARG 72 -16.892 -1.814 -1.744 1.00 18.08 ATOM 1202 HD2 ARG 72 -18.335 -1.501 -2.707 1.00 18.08 ATOM 1203 NE ARG 72 -17.189 0.177 -2.265 1.00 30.08 ATOM 1204 HE ARG 72 -16.876 0.421 -1.369 1.00 18.08 ATOM 1205 CZ ARG 72 -17.475 1.153 -3.127 1.00 20.37 ATOM 1206 NH1 ARG 72 -17.950 0.877 -4.336 1.00 35.08 ATOM 1207 HH11 ARG 72 -18.105 -0.070 -4.612 1.00 18.08 ATOM 1208 HH12 ARG 72 -18.143 1.619 -4.977 1.00 18.08 ATOM 1209 NH2 ARG 72 -17.313 2.417 -2.765 1.00 40.00 ATOM 1210 HH21 ARG 72 -16.980 2.636 -1.848 1.00 18.08 ATOM 1211 HH22 ARG 72 -17.523 3.152 -3.410 1.00 18.08 ATOM 1212 C ARG 72 -15.118 -3.973 -4.953 1.00 32.10 ATOM 1213 O ARG 72 -14.749 -3.409 -5.984 1.00 40.00 ATOM 1214 CU+2 CU2 73 16.138 2.352 0.008 1.00 0.00 END delete select (resid -1 and name hd1) end delete select (name ot*) end pmag reset nres 1000 class atcun ceiling atcun 3000.0 omega atcun 500.0 force atcun 2.0 potential atcun harmonic !@pmag_complete.tbl assign (resid 3 and name HN) (resid 73 and name "CU+2") 110.400 16.000 assign (resid 5 and name HN) (resid 73 and name "CU+2") 7.645 0.485 assign (resid 6 and name HN) (resid 73 and name "CU+2") 2.764 0.688 assign (resid 7 and name HN) (resid 73 and name "CU+2") 1.546 0.230 assign (resid 13 and name HN) (resid 73 and name "CU+2") 4.104 0.603 assign (resid 14 and name HN) (resid 73 and name "CU+2") 10.925 0.537 assign (resid 15 and name HN) (resid 73 and name "CU+2") 41.217 1.103 assign (resid 23 and name HN) (resid 73 and name "CU+2") 4.829 0.844 assign (resid 25 and name HN) (resid 73 and name "CU+2") 6.582 0.293 assign (resid 26 and name HN) (resid 73 and name "CU+2") 10.108 0.512 assign (resid 27 and name HN) (resid 73 and name "CU+2") 4.532 0.331 assign (resid 28 and name HN) (resid 73 and name "CU+2") 4.564 0.510 assign (resid 29 and name HN) (resid 73 and name "CU+2") 8.397 0.357 assign (resid 30 and name HN) (resid 73 and name "CU+2") 6.297 0.480 assign (resid 31 and name HN) (resid 73 and name "CU+2") 2.612 0.303 assign (resid 32 and name HN) (resid 73 and name "CU+2") 3.286 0.301 assign (resid 33 and name HN) (resid 73 and name "CU+2") 3.656 0.257 assign (resid 34 and name HN) (resid 73 and name "CU+2") 1.979 0.265 assign (resid 35 and name HN) (resid 73 and name "CU+2") 1.105 0.408 assign (resid 39 and name HN) (resid 73 and name "CU+2") -0.012 0.239 assign (resid 40 and name HN) (resid 73 and name "CU+2") 0.282 0.213 assign (resid 41 and name HN) (resid 73 and name "CU+2") 0.293 0.243 assign (resid 42 and name HN) (resid 73 and name "CU+2") 0.411 0.328 assign (resid 43 and name HN) (resid 73 and name "CU+2") 1.295 0.346 assign (resid 44 and name HN) (resid 73 and name "CU+2") 1.726 0.364 assign (resid 45 and name HN) (resid 73 and name "CU+2") 1.592 0.420 assign (resid 47 and name HN) (resid 73 and name "CU+2") 0.709 0.416 assign (resid 48 and name HN) (resid 73 and name "CU+2") 0.966 0.226 assign (resid 49 and name HN) (resid 73 and name "CU+2") -0.223 0.203 assign (resid 50 and name HN) (resid 73 and name "CU+2") 0.989 0.285 assign (resid 51 and name HN) (resid 73 and name "CU+2") 1.466 0.417 assign (resid 52 and name HN) (resid 73 and name "CU+2") 0.652 0.300 assign (resid 54 and name HN) (resid 73 and name "CU+2") 2.014 0.248 assign (resid 55 and name HN) (resid 73 and name "CU+2") 3.762 0.383 assign (resid 56 and name HN) (resid 73 and name "CU+2") 17.983 0.839 assign (resid 57 and name HN) (resid 73 and name "CU+2") 20.430 0.552 assign (resid 58 and name HN) (resid 73 and name "CU+2") 7.072 0.293 assign (resid 59 and name HN) (resid 73 and name "CU+2") 4.722 0.572 assign (resid 60 and name HN) (resid 73 and name "CU+2") 4.806 0.299 assign (resid 61 and name HN) (resid 73 and name "CU+2") 9.491 0.354 assign (resid 62 and name HN) (resid 73 and name "CU+2") 14.477 0.518 assign (resid 63 and name HN) (resid 73 and name "CU+2") 139.000 20.000 assign (resid 64 and name HN) (resid 73 and name "CU+2") 84.765 4.668 assign (resid 65 and name HN) (resid 73 and name "CU+2") 25.237 0.646 assign (resid 66 and name HN) (resid 73 and name "CU+2") 6.178 0.309 assign (resid 67 and name HN) (resid 73 and name "CU+2") 5.924 0.549 assign (resid 69 and name HN) (resid 73 and name "CU+2") 2.430 0.548 assign (resid 70 and name HN) (resid 73 and name "CU+2") 1.026 0.549 assign (resid 71 and name HN) (resid 73 and name "CU+2") 0.453 0.295 assign (resid 72 and name HN) (resid 73 and name "CU+2") 0.454 0.238 ratetype atcun R2 tauc atcun 0.1 6.0 end pmag print threshold 0.0 atcun end flags exclude * include bonds angles impr pmag end energy end pmag potential atcun square end mini powell nstep=20 end pmag print threshold 0.0 atcun end energy end pmag potential atcun harmonic end mini powell nstep=20 end pmag print threshold 0.0 atcun end stop