parameter {*Read the parameter file.*} {====>} @TOPPAR:parallhdg.pro end {====>} structure PSF 3 !NTITLE REMARKS FILENAME="/Net/newton/u2/xplor/xplor_main/tutorial/nmr/g_protein.psf" REMARKS TOPH19.pep -MACRO for protein sequence REMARKS DATE:21-Sep-92 16:38:54 created by user: 855 !NATOM 1 1 MET CA CT 0.220000 12.0110 0 2 1 MET HA HA 0.100000 1.00800 0 3 1 MET CB CT -0.200000 12.0110 0 4 1 MET HB1 HA 0.100000 1.00800 0 5 1 MET HB2 HA 0.100000 1.00800 0 6 1 MET CG CT -0.115000 12.0110 0 7 1 MET HG1 HA 0.100000 1.00800 0 8 1 MET HG2 HA 0.100000 1.00800 0 9 1 MET SD S -0.170000 32.0600 0 10 1 MET CE CT -0.215000 12.0110 0 11 1 MET HE1 HA 0.100000 1.00800 0 12 1 MET HE2 HA 0.100000 1.00800 0 13 1 MET HE3 HA 0.100000 1.00800 0 14 1 MET C C 0.480000 12.0110 0 15 1 MET O O -0.480000 15.9990 0 16 1 MET N NH3 -0.100000 14.0070 0 17 1 MET HT1 HC 0.260000 1.00800 0 18 1 MET HT2 HC 0.260000 1.00800 0 19 1 MET HT3 HC 0.260000 1.00800 0 20 2 THR N NH1 -0.360000 14.0070 0 21 2 THR HN H 0.260000 1.00800 0 22 2 THR CA CT 0. 12.0110 0 23 2 THR HA HA 0.100000 1.00800 0 24 2 THR CB CT 0.180000 12.0110 0 25 2 THR HB HA 0.100000 1.00800 0 26 2 THR OG1 OH -0.680000 15.9990 0 27 2 THR HG1 H 0.400000 1.00800 0 28 2 THR CG2 CT -0.300000 12.0110 0 29 2 THR HG21 HA 0.100000 1.00800 0 30 2 THR HG22 HA 0.100000 1.00800 0 31 2 THR HG23 HA 0.100000 1.00800 0 32 2 THR C C 0.480000 12.0110 0 33 2 THR O O -0.480000 15.9990 0 34 3 TYR N NH1 -0.360000 14.0070 0 35 3 TYR HN H 0.260000 1.00800 0 36 3 TYR CA CT 0. 12.0110 0 37 3 TYR HA HA 0.100000 1.00800 0 38 3 TYR CB CT -0.200000 12.0110 0 39 3 TYR HB1 HA 0.100000 1.00800 0 40 3 TYR HB2 HA 0.100000 1.00800 0 41 3 TYR CG CA 0. 12.0110 0 42 3 TYR CD1 CA -0.140000 12.0110 0 43 3 TYR HD1 HA 0.140000 1.00800 0 44 3 TYR CD2 CA -0.140000 12.0110 0 45 3 TYR HD2 HA 0.140000 1.00800 0 46 3 TYR CE1 CA -0.140000 12.0110 0 47 3 TYR HE1 HA 0.140000 1.00800 0 48 3 TYR CE2 CA -0.140000 12.0110 0 49 3 TYR HE2 HA 0.140000 1.00800 0 50 3 TYR CZ C 0.200000 12.0110 0 51 3 TYR OH OH -0.600000 15.9990 0 52 3 TYR HH H 0.400000 1.00800 0 53 3 TYR C C 0.480000 12.0110 0 54 3 TYR O O -0.480000 15.9990 0 55 4 LYS N NH1 -0.360000 14.0070 0 56 4 LYS HN H 0.260000 1.00800 0 57 4 LYS CA CT 0. 12.0110 0 58 4 LYS HA HA 0.100000 1.00800 0 59 4 LYS CB CT -0.200000 12.0110 0 60 4 LYS HB1 HA 0.100000 1.00800 0 61 4 LYS HB2 HA 0.100000 1.00800 0 62 4 LYS CG CT -0.200000 12.0110 0 63 4 LYS HG1 HA 0.100000 1.00800 0 64 4 LYS HG2 HA 0.100000 1.00800 0 65 4 LYS CD CT -0.200000 12.0110 0 66 4 LYS HD1 HA 0.100000 1.00800 0 67 4 LYS HD2 HA 0.100000 1.00800 0 68 4 LYS CE CT 0.305000 12.0110 0 69 4 LYS HE1 HA 0.100000 1.00800 0 70 4 LYS HE2 HA 0.100000 1.00800 0 71 4 LYS NZ NH3 -0.810000 14.0070 0 72 4 LYS HZ1 HC 0.435000 1.00800 0 73 4 LYS HZ2 HC 0.435000 1.00800 0 74 4 LYS HZ3 HC 0.435000 1.00800 0 75 4 LYS C C 0.480000 12.0110 0 76 4 LYS O O -0.480000 15.9990 0 77 5 LEU N NH1 -0.360000 14.0070 0 78 5 LEU HN H 0.260000 1.00800 0 79 5 LEU CA CT 0. 12.0110 0 80 5 LEU HA HA 0.100000 1.00800 0 81 5 LEU CB CT -0.200000 12.0110 0 82 5 LEU HB1 HA 0.100000 1.00800 0 83 5 LEU HB2 HA 0.100000 1.00800 0 84 5 LEU CG CT -0.100000 12.0110 0 85 5 LEU HG HA 0.100000 1.00800 0 86 5 LEU CD1 CT -0.300000 12.0110 0 87 5 LEU HD11 HA 0.100000 1.00800 0 88 5 LEU HD12 HA 0.100000 1.00800 0 89 5 LEU HD13 HA 0.100000 1.00800 0 90 5 LEU CD2 CT -0.300000 12.0110 0 91 5 LEU HD21 HA 0.100000 1.00800 0 92 5 LEU HD22 HA 0.100000 1.00800 0 93 5 LEU HD23 HA 0.100000 1.00800 0 94 5 LEU C C 0.480000 12.0110 0 95 5 LEU O O -0.480000 15.9990 0 96 6 ILE N NH1 -0.360000 14.0070 0 97 6 ILE HN H 0.260000 1.00800 0 98 6 ILE CA CT 0. 12.0110 0 99 6 ILE HA HA 0.100000 1.00800 0 100 6 ILE CB CT -0.100000 12.0110 0 101 6 ILE HB HA 0.100000 1.00800 0 102 6 ILE CG1 CT -0.200000 12.0110 0 103 6 ILE HG11 HA 0.100000 1.00800 0 104 6 ILE HG12 HA 0.100000 1.00800 0 105 6 ILE CG2 CT -0.300000 12.0110 0 106 6 ILE HG21 HA 0.100000 1.00800 0 107 6 ILE HG22 HA 0.100000 1.00800 0 108 6 ILE HG23 HA 0.100000 1.00800 0 109 6 ILE CD1 CT -0.300000 12.0110 0 110 6 ILE HD11 HA 0.100000 1.00800 0 111 6 ILE HD12 HA 0.100000 1.00800 0 112 6 ILE HD13 HA 0.100000 1.00800 0 113 6 ILE C C 0.480000 12.0110 0 114 6 ILE O O -0.480000 15.9990 0 115 7 LEU N NH1 -0.360000 14.0070 0 116 7 LEU HN H 0.260000 1.00800 0 117 7 LEU CA CT 0. 12.0110 0 118 7 LEU HA HA 0.100000 1.00800 0 119 7 LEU CB CT -0.200000 12.0110 0 120 7 LEU HB1 HA 0.100000 1.00800 0 121 7 LEU HB2 HA 0.100000 1.00800 0 122 7 LEU CG CT -0.100000 12.0110 0 123 7 LEU HG HA 0.100000 1.00800 0 124 7 LEU CD1 CT -0.300000 12.0110 0 125 7 LEU HD11 HA 0.100000 1.00800 0 126 7 LEU HD12 HA 0.100000 1.00800 0 127 7 LEU HD13 HA 0.100000 1.00800 0 128 7 LEU CD2 CT -0.300000 12.0110 0 129 7 LEU HD21 HA 0.100000 1.00800 0 130 7 LEU HD22 HA 0.100000 1.00800 0 131 7 LEU HD23 HA 0.100000 1.00800 0 132 7 LEU C C 0.480000 12.0110 0 133 7 LEU O O -0.480000 15.9990 0 134 8 ASN N NH1 -0.360000 14.0070 0 135 8 ASN HN H 0.260000 1.00800 0 136 8 ASN CA CT 0. 12.0110 0 137 8 ASN HA HA 0.100000 1.00800 0 138 8 ASN CB CT -0.200000 12.0110 0 139 8 ASN HB1 HA 0.100000 1.00800 0 140 8 ASN HB2 HA 0.100000 1.00800 0 141 8 ASN CG C 0.480000 12.0110 0 142 8 ASN OD1 O -0.480000 15.9990 0 143 8 ASN ND2 NH2 -0.520000 14.0070 0 144 8 ASN HD21 H 0.260000 1.00800 0 145 8 ASN HD22 H 0.260000 1.00800 0 146 8 ASN C C 0.480000 12.0110 0 147 8 ASN O O -0.480000 15.9990 0 148 9 GLY N NH1 -0.360000 14.0070 0 149 9 GLY HN H 0.260000 1.00800 0 150 9 GLY CA CT -0.100000 12.0110 0 151 9 GLY HA1 HA 0.100000 1.00800 0 152 9 GLY HA2 HA 0.100000 1.00800 0 153 9 GLY C C 0.480000 12.0110 0 154 9 GLY O O -0.480000 15.9990 0 155 10 LYS N NH1 -0.360000 14.0070 0 156 10 LYS HN H 0.260000 1.00800 0 157 10 LYS CA CT 0. 12.0110 0 158 10 LYS HA HA 0.100000 1.00800 0 159 10 LYS CB CT -0.200000 12.0110 0 160 10 LYS HB1 HA 0.100000 1.00800 0 161 10 LYS HB2 HA 0.100000 1.00800 0 162 10 LYS CG CT -0.200000 12.0110 0 163 10 LYS HG1 HA 0.100000 1.00800 0 164 10 LYS HG2 HA 0.100000 1.00800 0 165 10 LYS CD CT -0.200000 12.0110 0 166 10 LYS HD1 HA 0.100000 1.00800 0 167 10 LYS HD2 HA 0.100000 1.00800 0 168 10 LYS CE CT 0.305000 12.0110 0 169 10 LYS HE1 HA 0.100000 1.00800 0 170 10 LYS HE2 HA 0.100000 1.00800 0 171 10 LYS NZ NH3 -0.810000 14.0070 0 172 10 LYS HZ1 HC 0.435000 1.00800 0 173 10 LYS HZ2 HC 0.435000 1.00800 0 174 10 LYS HZ3 HC 0.435000 1.00800 0 175 10 LYS C C 0.480000 12.0110 0 176 10 LYS O O -0.480000 15.9990 0 177 11 THR N NH1 -0.360000 14.0070 0 178 11 THR HN H 0.260000 1.00800 0 179 11 THR CA CT 0. 12.0110 0 180 11 THR HA HA 0.100000 1.00800 0 181 11 THR CB CT 0.180000 12.0110 0 182 11 THR HB HA 0.100000 1.00800 0 183 11 THR OG1 OH -0.680000 15.9990 0 184 11 THR HG1 H 0.400000 1.00800 0 185 11 THR CG2 CT -0.300000 12.0110 0 186 11 THR HG21 HA 0.100000 1.00800 0 187 11 THR HG22 HA 0.100000 1.00800 0 188 11 THR HG23 HA 0.100000 1.00800 0 189 11 THR C C 0.480000 12.0110 0 190 11 THR O O -0.480000 15.9990 0 191 12 LEU N NH1 -0.360000 14.0070 0 192 12 LEU HN H 0.260000 1.00800 0 193 12 LEU CA CT 0. 12.0110 0 194 12 LEU HA HA 0.100000 1.00800 0 195 12 LEU CB CT -0.200000 12.0110 0 196 12 LEU HB1 HA 0.100000 1.00800 0 197 12 LEU HB2 HA 0.100000 1.00800 0 198 12 LEU CG CT -0.100000 12.0110 0 199 12 LEU HG HA 0.100000 1.00800 0 200 12 LEU CD1 CT -0.300000 12.0110 0 201 12 LEU HD11 HA 0.100000 1.00800 0 202 12 LEU HD12 HA 0.100000 1.00800 0 203 12 LEU HD13 HA 0.100000 1.00800 0 204 12 LEU CD2 CT -0.300000 12.0110 0 205 12 LEU HD21 HA 0.100000 1.00800 0 206 12 LEU HD22 HA 0.100000 1.00800 0 207 12 LEU HD23 HA 0.100000 1.00800 0 208 12 LEU C C 0.480000 12.0110 0 209 12 LEU O O -0.480000 15.9990 0 210 13 LYS N NH1 -0.360000 14.0070 0 211 13 LYS HN H 0.260000 1.00800 0 212 13 LYS CA CT 0. 12.0110 0 213 13 LYS HA HA 0.100000 1.00800 0 214 13 LYS CB CT -0.200000 12.0110 0 215 13 LYS HB1 HA 0.100000 1.00800 0 216 13 LYS HB2 HA 0.100000 1.00800 0 217 13 LYS CG CT -0.200000 12.0110 0 218 13 LYS HG1 HA 0.100000 1.00800 0 219 13 LYS HG2 HA 0.100000 1.00800 0 220 13 LYS CD CT -0.200000 12.0110 0 221 13 LYS HD1 HA 0.100000 1.00800 0 222 13 LYS HD2 HA 0.100000 1.00800 0 223 13 LYS CE CT 0.305000 12.0110 0 224 13 LYS HE1 HA 0.100000 1.00800 0 225 13 LYS HE2 HA 0.100000 1.00800 0 226 13 LYS NZ NH3 -0.810000 14.0070 0 227 13 LYS HZ1 HC 0.435000 1.00800 0 228 13 LYS HZ2 HC 0.435000 1.00800 0 229 13 LYS HZ3 HC 0.435000 1.00800 0 230 13 LYS C C 0.480000 12.0110 0 231 13 LYS O O -0.480000 15.9990 0 232 14 GLY N NH1 -0.360000 14.0070 0 233 14 GLY HN H 0.260000 1.00800 0 234 14 GLY CA CT -0.100000 12.0110 0 235 14 GLY HA1 HA 0.100000 1.00800 0 236 14 GLY HA2 HA 0.100000 1.00800 0 237 14 GLY C C 0.480000 12.0110 0 238 14 GLY O O -0.480000 15.9990 0 239 15 GLU N NH1 -0.360000 14.0070 0 240 15 GLU HN H 0.260000 1.00800 0 241 15 GLU CA CT 0. 12.0110 0 242 15 GLU HA HA 0.100000 1.00800 0 243 15 GLU CB CT -0.200000 12.0110 0 244 15 GLU HB1 HA 0.100000 1.00800 0 245 15 GLU HB2 HA 0.100000 1.00800 0 246 15 GLU CG CT -0.450000 12.0110 0 247 15 GLU HG1 HA 0.100000 1.00800 0 248 15 GLU HG2 HA 0.100000 1.00800 0 249 15 GLU CD C 0.490000 12.0110 0 250 15 GLU OE1 OC -0.620000 15.9990 0 251 15 GLU OE2 OC -0.620000 15.9990 0 252 15 GLU C C 0.480000 12.0110 0 253 15 GLU O O -0.480000 15.9990 0 254 16 THR N NH1 -0.360000 14.0070 0 255 16 THR HN H 0.260000 1.00800 0 256 16 THR CA CT 0. 12.0110 0 257 16 THR HA HA 0.100000 1.00800 0 258 16 THR CB CT 0.180000 12.0110 0 259 16 THR HB HA 0.100000 1.00800 0 260 16 THR OG1 OH -0.680000 15.9990 0 261 16 THR HG1 H 0.400000 1.00800 0 262 16 THR CG2 CT -0.300000 12.0110 0 263 16 THR HG21 HA 0.100000 1.00800 0 264 16 THR HG22 HA 0.100000 1.00800 0 265 16 THR HG23 HA 0.100000 1.00800 0 266 16 THR C C 0.480000 12.0110 0 267 16 THR O O -0.480000 15.9990 0 268 17 THR N NH1 -0.360000 14.0070 0 269 17 THR HN H 0.260000 1.00800 0 270 17 THR CA CT 0. 12.0110 0 271 17 THR HA HA 0.100000 1.00800 0 272 17 THR CB CT 0.180000 12.0110 0 273 17 THR HB HA 0.100000 1.00800 0 274 17 THR OG1 OH -0.680000 15.9990 0 275 17 THR HG1 H 0.400000 1.00800 0 276 17 THR CG2 CT -0.300000 12.0110 0 277 17 THR HG21 HA 0.100000 1.00800 0 278 17 THR HG22 HA 0.100000 1.00800 0 279 17 THR HG23 HA 0.100000 1.00800 0 280 17 THR C C 0.480000 12.0110 0 281 17 THR O O -0.480000 15.9990 0 282 18 THR N NH1 -0.360000 14.0070 0 283 18 THR HN H 0.260000 1.00800 0 284 18 THR CA CT 0. 12.0110 0 285 18 THR HA HA 0.100000 1.00800 0 286 18 THR CB CT 0.180000 12.0110 0 287 18 THR HB HA 0.100000 1.00800 0 288 18 THR OG1 OH -0.680000 15.9990 0 289 18 THR HG1 H 0.400000 1.00800 0 290 18 THR CG2 CT -0.300000 12.0110 0 291 18 THR HG21 HA 0.100000 1.00800 0 292 18 THR HG22 HA 0.100000 1.00800 0 293 18 THR HG23 HA 0.100000 1.00800 0 294 18 THR C C 0.480000 12.0110 0 295 18 THR O O -0.480000 15.9990 0 296 19 GLU N NH1 -0.360000 14.0070 0 297 19 GLU HN H 0.260000 1.00800 0 298 19 GLU CA CT 0. 12.0110 0 299 19 GLU HA HA 0.100000 1.00800 0 300 19 GLU CB CT -0.200000 12.0110 0 301 19 GLU HB1 HA 0.100000 1.00800 0 302 19 GLU HB2 HA 0.100000 1.00800 0 303 19 GLU CG CT -0.450000 12.0110 0 304 19 GLU HG1 HA 0.100000 1.00800 0 305 19 GLU HG2 HA 0.100000 1.00800 0 306 19 GLU CD C 0.490000 12.0110 0 307 19 GLU OE1 OC -0.620000 15.9990 0 308 19 GLU OE2 OC -0.620000 15.9990 0 309 19 GLU C C 0.480000 12.0110 0 310 19 GLU O O -0.480000 15.9990 0 311 20 ALA N NH1 -0.360000 14.0070 0 312 20 ALA HN H 0.260000 1.00800 0 313 20 ALA CA CT 0. 12.0110 0 314 20 ALA HA HA 0.100000 1.00800 0 315 20 ALA CB CT -0.300000 12.0110 0 316 20 ALA HB1 HA 0.100000 1.00800 0 317 20 ALA HB2 HA 0.100000 1.00800 0 318 20 ALA HB3 HA 0.100000 1.00800 0 319 20 ALA C C 0.480000 12.0110 0 320 20 ALA O O -0.480000 15.9990 0 321 21 VAL N NH1 -0.360000 14.0070 0 322 21 VAL HN H 0.260000 1.00800 0 323 21 VAL CA CT 0. 12.0110 0 324 21 VAL HA HA 0.100000 1.00800 0 325 21 VAL CB CT -0.100000 12.0110 0 326 21 VAL HB HA 0.100000 1.00800 0 327 21 VAL CG1 CT -0.300000 12.0110 0 328 21 VAL HG11 HA 0.100000 1.00800 0 329 21 VAL HG12 HA 0.100000 1.00800 0 330 21 VAL HG13 HA 0.100000 1.00800 0 331 21 VAL CG2 CT -0.300000 12.0110 0 332 21 VAL HG21 HA 0.100000 1.00800 0 333 21 VAL HG22 HA 0.100000 1.00800 0 334 21 VAL HG23 HA 0.100000 1.00800 0 335 21 VAL C C 0.480000 12.0110 0 336 21 VAL O O -0.480000 15.9990 0 337 22 ASP N NH1 -0.360000 14.0070 0 338 22 ASP HN H 0.260000 1.00800 0 339 22 ASP CA CT 0. 12.0110 0 340 22 ASP HA HA 0.100000 1.00800 0 341 22 ASP CB CT -0.450000 12.0110 0 342 22 ASP HB1 HA 0.100000 1.00800 0 343 22 ASP HB2 HA 0.100000 1.00800 0 344 22 ASP CG C 0.490000 12.0110 0 345 22 ASP OD1 OC -0.620000 15.9990 0 346 22 ASP OD2 OC -0.620000 15.9990 0 347 22 ASP C C 0.480000 12.0110 0 348 22 ASP O O -0.480000 15.9990 0 349 23 ALA N NH1 -0.360000 14.0070 0 350 23 ALA HN H 0.260000 1.00800 0 351 23 ALA CA CT 0. 12.0110 0 352 23 ALA HA HA 0.100000 1.00800 0 353 23 ALA CB CT -0.300000 12.0110 0 354 23 ALA HB1 HA 0.100000 1.00800 0 355 23 ALA HB2 HA 0.100000 1.00800 0 356 23 ALA HB3 HA 0.100000 1.00800 0 357 23 ALA C C 0.480000 12.0110 0 358 23 ALA O O -0.480000 15.9990 0 359 24 ALA N NH1 -0.360000 14.0070 0 360 24 ALA HN H 0.260000 1.00800 0 361 24 ALA CA CT 0. 12.0110 0 362 24 ALA HA HA 0.100000 1.00800 0 363 24 ALA CB CT -0.300000 12.0110 0 364 24 ALA HB1 HA 0.100000 1.00800 0 365 24 ALA HB2 HA 0.100000 1.00800 0 366 24 ALA HB3 HA 0.100000 1.00800 0 367 24 ALA C C 0.480000 12.0110 0 368 24 ALA O O -0.480000 15.9990 0 369 25 THR N NH1 -0.360000 14.0070 0 370 25 THR HN H 0.260000 1.00800 0 371 25 THR CA CT 0. 12.0110 0 372 25 THR HA HA 0.100000 1.00800 0 373 25 THR CB CT 0.180000 12.0110 0 374 25 THR HB HA 0.100000 1.00800 0 375 25 THR OG1 OH -0.680000 15.9990 0 376 25 THR HG1 H 0.400000 1.00800 0 377 25 THR CG2 CT -0.300000 12.0110 0 378 25 THR HG21 HA 0.100000 1.00800 0 379 25 THR HG22 HA 0.100000 1.00800 0 380 25 THR HG23 HA 0.100000 1.00800 0 381 25 THR C C 0.480000 12.0110 0 382 25 THR O O -0.480000 15.9990 0 383 26 ALA N NH1 -0.360000 14.0070 0 384 26 ALA HN H 0.260000 1.00800 0 385 26 ALA CA CT 0. 12.0110 0 386 26 ALA HA HA 0.100000 1.00800 0 387 26 ALA CB CT -0.300000 12.0110 0 388 26 ALA HB1 HA 0.100000 1.00800 0 389 26 ALA HB2 HA 0.100000 1.00800 0 390 26 ALA HB3 HA 0.100000 1.00800 0 391 26 ALA C C 0.480000 12.0110 0 392 26 ALA O O -0.480000 15.9990 0 393 27 GLU N NH1 -0.360000 14.0070 0 394 27 GLU HN H 0.260000 1.00800 0 395 27 GLU CA CT 0. 12.0110 0 396 27 GLU HA HA 0.100000 1.00800 0 397 27 GLU CB CT -0.200000 12.0110 0 398 27 GLU HB1 HA 0.100000 1.00800 0 399 27 GLU HB2 HA 0.100000 1.00800 0 400 27 GLU CG CT -0.450000 12.0110 0 401 27 GLU HG1 HA 0.100000 1.00800 0 402 27 GLU HG2 HA 0.100000 1.00800 0 403 27 GLU CD C 0.490000 12.0110 0 404 27 GLU OE1 OC -0.620000 15.9990 0 405 27 GLU OE2 OC -0.620000 15.9990 0 406 27 GLU C C 0.480000 12.0110 0 407 27 GLU O O -0.480000 15.9990 0 408 28 LYS N NH1 -0.360000 14.0070 0 409 28 LYS HN H 0.260000 1.00800 0 410 28 LYS CA CT 0. 12.0110 0 411 28 LYS HA HA 0.100000 1.00800 0 412 28 LYS CB CT -0.200000 12.0110 0 413 28 LYS HB1 HA 0.100000 1.00800 0 414 28 LYS HB2 HA 0.100000 1.00800 0 415 28 LYS CG CT -0.200000 12.0110 0 416 28 LYS HG1 HA 0.100000 1.00800 0 417 28 LYS HG2 HA 0.100000 1.00800 0 418 28 LYS CD CT -0.200000 12.0110 0 419 28 LYS HD1 HA 0.100000 1.00800 0 420 28 LYS HD2 HA 0.100000 1.00800 0 421 28 LYS CE CT 0.305000 12.0110 0 422 28 LYS HE1 HA 0.100000 1.00800 0 423 28 LYS HE2 HA 0.100000 1.00800 0 424 28 LYS NZ NH3 -0.810000 14.0070 0 425 28 LYS HZ1 HC 0.435000 1.00800 0 426 28 LYS HZ2 HC 0.435000 1.00800 0 427 28 LYS HZ3 HC 0.435000 1.00800 0 428 28 LYS C C 0.480000 12.0110 0 429 28 LYS O O -0.480000 15.9990 0 430 29 VAL N NH1 -0.360000 14.0070 0 431 29 VAL HN H 0.260000 1.00800 0 432 29 VAL CA CT 0. 12.0110 0 433 29 VAL HA HA 0.100000 1.00800 0 434 29 VAL CB CT -0.100000 12.0110 0 435 29 VAL HB HA 0.100000 1.00800 0 436 29 VAL CG1 CT -0.300000 12.0110 0 437 29 VAL HG11 HA 0.100000 1.00800 0 438 29 VAL HG12 HA 0.100000 1.00800 0 439 29 VAL HG13 HA 0.100000 1.00800 0 440 29 VAL CG2 CT -0.300000 12.0110 0 441 29 VAL HG21 HA 0.100000 1.00800 0 442 29 VAL HG22 HA 0.100000 1.00800 0 443 29 VAL HG23 HA 0.100000 1.00800 0 444 29 VAL C C 0.480000 12.0110 0 445 29 VAL O O -0.480000 15.9990 0 446 30 PHE N NH1 -0.360000 14.0070 0 447 30 PHE HN H 0.260000 1.00800 0 448 30 PHE CA CT 0. 12.0110 0 449 30 PHE HA HA 0.100000 1.00800 0 450 30 PHE CB CT -0.160000 12.0110 0 451 30 PHE HB1 HA 0.100000 1.00800 0 452 30 PHE HB2 HA 0.100000 1.00800 0 453 30 PHE CG CA 0.300000E-01 12.0110 0 454 30 PHE CD1 CA -0.160000 12.0110 0 455 30 PHE HD1 HA 0.140000 1.00800 0 456 30 PHE CD2 CA -0.160000 12.0110 0 457 30 PHE HD2 HA 0.140000 1.00800 0 458 30 PHE CE1 CA -0.150000 12.0110 0 459 30 PHE HE1 HA 0.140000 1.00800 0 460 30 PHE CE2 CA -0.150000 12.0110 0 461 30 PHE HE2 HA 0.140000 1.00800 0 462 30 PHE CZ CA -0.150000 12.0110 0 463 30 PHE HZ HA 0.140000 1.00800 0 464 30 PHE C C 0.480000 12.0110 0 465 30 PHE O O -0.480000 15.9990 0 466 31 LYS N NH1 -0.360000 14.0070 0 467 31 LYS HN H 0.260000 1.00800 0 468 31 LYS CA CT 0. 12.0110 0 469 31 LYS HA HA 0.100000 1.00800 0 470 31 LYS CB CT -0.200000 12.0110 0 471 31 LYS HB1 HA 0.100000 1.00800 0 472 31 LYS HB2 HA 0.100000 1.00800 0 473 31 LYS CG CT -0.200000 12.0110 0 474 31 LYS HG1 HA 0.100000 1.00800 0 475 31 LYS HG2 HA 0.100000 1.00800 0 476 31 LYS CD CT -0.200000 12.0110 0 477 31 LYS HD1 HA 0.100000 1.00800 0 478 31 LYS HD2 HA 0.100000 1.00800 0 479 31 LYS CE CT 0.305000 12.0110 0 480 31 LYS HE1 HA 0.100000 1.00800 0 481 31 LYS HE2 HA 0.100000 1.00800 0 482 31 LYS NZ NH3 -0.810000 14.0070 0 483 31 LYS HZ1 HC 0.435000 1.00800 0 484 31 LYS HZ2 HC 0.435000 1.00800 0 485 31 LYS HZ3 HC 0.435000 1.00800 0 486 31 LYS C C 0.480000 12.0110 0 487 31 LYS O O -0.480000 15.9990 0 488 32 GLN N NH1 -0.360000 14.0070 0 489 32 GLN HN H 0.260000 1.00800 0 490 32 GLN CA CT 0. 12.0110 0 491 32 GLN HA HA 0.100000 1.00800 0 492 32 GLN CB CT -0.200000 12.0110 0 493 32 GLN HB1 HA 0.100000 1.00800 0 494 32 GLN HB2 HA 0.100000 1.00800 0 495 32 GLN CG CT -0.200000 12.0110 0 496 32 GLN HG1 HA 0.100000 1.00800 0 497 32 GLN HG2 HA 0.100000 1.00800 0 498 32 GLN CD C 0.480000 12.0110 0 499 32 GLN OE1 O -0.480000 15.9990 0 500 32 GLN NE2 NH2 -0.520000 14.0070 0 501 32 GLN HE21 H 0.260000 1.00800 0 502 32 GLN HE22 H 0.260000 1.00800 0 503 32 GLN C C 0.480000 12.0110 0 504 32 GLN O O -0.480000 15.9990 0 505 33 TYR N NH1 -0.360000 14.0070 0 506 33 TYR HN H 0.260000 1.00800 0 507 33 TYR CA CT 0. 12.0110 0 508 33 TYR HA HA 0.100000 1.00800 0 509 33 TYR CB CT -0.200000 12.0110 0 510 33 TYR HB1 HA 0.100000 1.00800 0 511 33 TYR HB2 HA 0.100000 1.00800 0 512 33 TYR CG CA 0. 12.0110 0 513 33 TYR CD1 CA -0.140000 12.0110 0 514 33 TYR HD1 HA 0.140000 1.00800 0 515 33 TYR CD2 CA -0.140000 12.0110 0 516 33 TYR HD2 HA 0.140000 1.00800 0 517 33 TYR CE1 CA -0.140000 12.0110 0 518 33 TYR HE1 HA 0.140000 1.00800 0 519 33 TYR CE2 CA -0.140000 12.0110 0 520 33 TYR HE2 HA 0.140000 1.00800 0 521 33 TYR CZ C 0.200000 12.0110 0 522 33 TYR OH OH -0.600000 15.9990 0 523 33 TYR HH H 0.400000 1.00800 0 524 33 TYR C C 0.480000 12.0110 0 525 33 TYR O O -0.480000 15.9990 0 526 34 ALA N NH1 -0.360000 14.0070 0 527 34 ALA HN H 0.260000 1.00800 0 528 34 ALA CA CT 0. 12.0110 0 529 34 ALA HA HA 0.100000 1.00800 0 530 34 ALA CB CT -0.300000 12.0110 0 531 34 ALA HB1 HA 0.100000 1.00800 0 532 34 ALA HB2 HA 0.100000 1.00800 0 533 34 ALA HB3 HA 0.100000 1.00800 0 534 34 ALA C C 0.480000 12.0110 0 535 34 ALA O O -0.480000 15.9990 0 536 35 ASN N NH1 -0.360000 14.0070 0 537 35 ASN HN H 0.260000 1.00800 0 538 35 ASN CA CT 0. 12.0110 0 539 35 ASN HA HA 0.100000 1.00800 0 540 35 ASN CB CT -0.200000 12.0110 0 541 35 ASN HB1 HA 0.100000 1.00800 0 542 35 ASN HB2 HA 0.100000 1.00800 0 543 35 ASN CG C 0.480000 12.0110 0 544 35 ASN OD1 O -0.480000 15.9990 0 545 35 ASN ND2 NH2 -0.520000 14.0070 0 546 35 ASN HD21 H 0.260000 1.00800 0 547 35 ASN HD22 H 0.260000 1.00800 0 548 35 ASN C C 0.480000 12.0110 0 549 35 ASN O O -0.480000 15.9990 0 550 36 ASP N NH1 -0.360000 14.0070 0 551 36 ASP HN H 0.260000 1.00800 0 552 36 ASP CA CT 0. 12.0110 0 553 36 ASP HA HA 0.100000 1.00800 0 554 36 ASP CB CT -0.450000 12.0110 0 555 36 ASP HB1 HA 0.100000 1.00800 0 556 36 ASP HB2 HA 0.100000 1.00800 0 557 36 ASP CG C 0.490000 12.0110 0 558 36 ASP OD1 OC -0.620000 15.9990 0 559 36 ASP OD2 OC -0.620000 15.9990 0 560 36 ASP C C 0.480000 12.0110 0 561 36 ASP O O -0.480000 15.9990 0 562 37 ASN N NH1 -0.360000 14.0070 0 563 37 ASN HN H 0.260000 1.00800 0 564 37 ASN CA CT 0. 12.0110 0 565 37 ASN HA HA 0.100000 1.00800 0 566 37 ASN CB CT -0.200000 12.0110 0 567 37 ASN HB1 HA 0.100000 1.00800 0 568 37 ASN HB2 HA 0.100000 1.00800 0 569 37 ASN CG C 0.480000 12.0110 0 570 37 ASN OD1 O -0.480000 15.9990 0 571 37 ASN ND2 NH2 -0.520000 14.0070 0 572 37 ASN HD21 H 0.260000 1.00800 0 573 37 ASN HD22 H 0.260000 1.00800 0 574 37 ASN C C 0.480000 12.0110 0 575 37 ASN O O -0.480000 15.9990 0 576 38 GLY N NH1 -0.360000 14.0070 0 577 38 GLY HN H 0.260000 1.00800 0 578 38 GLY CA CT -0.100000 12.0110 0 579 38 GLY HA1 HA 0.100000 1.00800 0 580 38 GLY HA2 HA 0.100000 1.00800 0 581 38 GLY C C 0.480000 12.0110 0 582 38 GLY O O -0.480000 15.9990 0 583 39 VAL N NH1 -0.360000 14.0070 0 584 39 VAL HN H 0.260000 1.00800 0 585 39 VAL CA CT 0. 12.0110 0 586 39 VAL HA HA 0.100000 1.00800 0 587 39 VAL CB CT -0.100000 12.0110 0 588 39 VAL HB HA 0.100000 1.00800 0 589 39 VAL CG1 CT -0.300000 12.0110 0 590 39 VAL HG11 HA 0.100000 1.00800 0 591 39 VAL HG12 HA 0.100000 1.00800 0 592 39 VAL HG13 HA 0.100000 1.00800 0 593 39 VAL CG2 CT -0.300000 12.0110 0 594 39 VAL HG21 HA 0.100000 1.00800 0 595 39 VAL HG22 HA 0.100000 1.00800 0 596 39 VAL HG23 HA 0.100000 1.00800 0 597 39 VAL C C 0.480000 12.0110 0 598 39 VAL O O -0.480000 15.9990 0 599 40 ASP N NH1 -0.360000 14.0070 0 600 40 ASP HN H 0.260000 1.00800 0 601 40 ASP CA CT 0. 12.0110 0 602 40 ASP HA HA 0.100000 1.00800 0 603 40 ASP CB CT -0.450000 12.0110 0 604 40 ASP HB1 HA 0.100000 1.00800 0 605 40 ASP HB2 HA 0.100000 1.00800 0 606 40 ASP CG C 0.490000 12.0110 0 607 40 ASP OD1 OC -0.620000 15.9990 0 608 40 ASP OD2 OC -0.620000 15.9990 0 609 40 ASP C C 0.480000 12.0110 0 610 40 ASP O O -0.480000 15.9990 0 611 41 GLY N NH1 -0.360000 14.0070 0 612 41 GLY HN H 0.260000 1.00800 0 613 41 GLY CA CT -0.100000 12.0110 0 614 41 GLY HA1 HA 0.100000 1.00800 0 615 41 GLY HA2 HA 0.100000 1.00800 0 616 41 GLY C C 0.480000 12.0110 0 617 41 GLY O O -0.480000 15.9990 0 618 42 GLU N NH1 -0.360000 14.0070 0 619 42 GLU HN H 0.260000 1.00800 0 620 42 GLU CA CT 0. 12.0110 0 621 42 GLU HA HA 0.100000 1.00800 0 622 42 GLU CB CT -0.200000 12.0110 0 623 42 GLU HB1 HA 0.100000 1.00800 0 624 42 GLU HB2 HA 0.100000 1.00800 0 625 42 GLU CG CT -0.450000 12.0110 0 626 42 GLU HG1 HA 0.100000 1.00800 0 627 42 GLU HG2 HA 0.100000 1.00800 0 628 42 GLU CD C 0.490000 12.0110 0 629 42 GLU OE1 OC -0.620000 15.9990 0 630 42 GLU OE2 OC -0.620000 15.9990 0 631 42 GLU C C 0.480000 12.0110 0 632 42 GLU O O -0.480000 15.9990 0 633 43 TRP N NH1 -0.360000 14.0070 0 634 43 TRP HN H 0.260000 1.00800 0 635 43 TRP CA CT 0. 12.0110 0 636 43 TRP HA HA 0.100000 1.00800 0 637 43 TRP CB CT -0.200000 12.0110 0 638 43 TRP HB1 HA 0.100000 1.00800 0 639 43 TRP HB2 HA 0.100000 1.00800 0 640 43 TRP CG CX -0.400000E-01 12.0110 0 641 43 TRP CD1 CW -0.100000E-01 12.0110 0 642 43 TRP HD1 HA 0.140000 1.00800 0 643 43 TRP CD2 CB -0.500000E-01 12.0110 0 644 43 TRP NE1 NA -0.490000 14.0070 0 645 43 TRP HE1 H 0.400000 1.00800 0 646 43 TRP CE2 CN 0.130000 12.0110 0 647 43 TRP CE3 CA -0.160000 12.0110 0 648 43 TRP HE3 HA 0.140000 1.00800 0 649 43 TRP CZ2 CA -0.150000 12.0110 0 650 43 TRP HZ2 HA 0.140000 1.00800 0 651 43 TRP CZ3 CA -0.150000 12.0110 0 652 43 TRP HZ3 HA 0.140000 1.00800 0 653 43 TRP CH2 CA -0.180000 12.0110 0 654 43 TRP HH2 HA 0.140000 1.00800 0 655 43 TRP C C 0.480000 12.0110 0 656 43 TRP O O -0.480000 15.9990 0 657 44 THR N NH1 -0.360000 14.0070 0 658 44 THR HN H 0.260000 1.00800 0 659 44 THR CA CT 0. 12.0110 0 660 44 THR HA HA 0.100000 1.00800 0 661 44 THR CB CT 0.180000 12.0110 0 662 44 THR HB HA 0.100000 1.00800 0 663 44 THR OG1 OH -0.680000 15.9990 0 664 44 THR HG1 H 0.400000 1.00800 0 665 44 THR CG2 CT -0.300000 12.0110 0 666 44 THR HG21 HA 0.100000 1.00800 0 667 44 THR HG22 HA 0.100000 1.00800 0 668 44 THR HG23 HA 0.100000 1.00800 0 669 44 THR C C 0.480000 12.0110 0 670 44 THR O O -0.480000 15.9990 0 671 45 TYR N NH1 -0.360000 14.0070 0 672 45 TYR HN H 0.260000 1.00800 0 673 45 TYR CA CT 0. 12.0110 0 674 45 TYR HA HA 0.100000 1.00800 0 675 45 TYR CB CT -0.200000 12.0110 0 676 45 TYR HB1 HA 0.100000 1.00800 0 677 45 TYR HB2 HA 0.100000 1.00800 0 678 45 TYR CG CA 0. 12.0110 0 679 45 TYR CD1 CA -0.140000 12.0110 0 680 45 TYR HD1 HA 0.140000 1.00800 0 681 45 TYR CD2 CA -0.140000 12.0110 0 682 45 TYR HD2 HA 0.140000 1.00800 0 683 45 TYR CE1 CA -0.140000 12.0110 0 684 45 TYR HE1 HA 0.140000 1.00800 0 685 45 TYR CE2 CA -0.140000 12.0110 0 686 45 TYR HE2 HA 0.140000 1.00800 0 687 45 TYR CZ C 0.200000 12.0110 0 688 45 TYR OH OH -0.600000 15.9990 0 689 45 TYR HH H 0.400000 1.00800 0 690 45 TYR C C 0.480000 12.0110 0 691 45 TYR O O -0.480000 15.9990 0 692 46 ASP N NH1 -0.360000 14.0070 0 693 46 ASP HN H 0.260000 1.00800 0 694 46 ASP CA CT 0. 12.0110 0 695 46 ASP HA HA 0.100000 1.00800 0 696 46 ASP CB CT -0.450000 12.0110 0 697 46 ASP HB1 HA 0.100000 1.00800 0 698 46 ASP HB2 HA 0.100000 1.00800 0 699 46 ASP CG C 0.490000 12.0110 0 700 46 ASP OD1 OC -0.620000 15.9990 0 701 46 ASP OD2 OC -0.620000 15.9990 0 702 46 ASP C C 0.480000 12.0110 0 703 46 ASP O O -0.480000 15.9990 0 704 47 ASP N NH1 -0.360000 14.0070 0 705 47 ASP HN H 0.260000 1.00800 0 706 47 ASP CA CT 0. 12.0110 0 707 47 ASP HA HA 0.100000 1.00800 0 708 47 ASP CB CT -0.450000 12.0110 0 709 47 ASP HB1 HA 0.100000 1.00800 0 710 47 ASP HB2 HA 0.100000 1.00800 0 711 47 ASP CG C 0.490000 12.0110 0 712 47 ASP OD1 OC -0.620000 15.9990 0 713 47 ASP OD2 OC -0.620000 15.9990 0 714 47 ASP C C 0.480000 12.0110 0 715 47 ASP O O -0.480000 15.9990 0 716 48 ALA N NH1 -0.360000 14.0070 0 717 48 ALA HN H 0.260000 1.00800 0 718 48 ALA CA CT 0. 12.0110 0 719 48 ALA HA HA 0.100000 1.00800 0 720 48 ALA CB CT -0.300000 12.0110 0 721 48 ALA HB1 HA 0.100000 1.00800 0 722 48 ALA HB2 HA 0.100000 1.00800 0 723 48 ALA HB3 HA 0.100000 1.00800 0 724 48 ALA C C 0.480000 12.0110 0 725 48 ALA O O -0.480000 15.9990 0 726 49 THR N NH1 -0.360000 14.0070 0 727 49 THR HN H 0.260000 1.00800 0 728 49 THR CA CT 0. 12.0110 0 729 49 THR HA HA 0.100000 1.00800 0 730 49 THR CB CT 0.180000 12.0110 0 731 49 THR HB HA 0.100000 1.00800 0 732 49 THR OG1 OH -0.680000 15.9990 0 733 49 THR HG1 H 0.400000 1.00800 0 734 49 THR CG2 CT -0.300000 12.0110 0 735 49 THR HG21 HA 0.100000 1.00800 0 736 49 THR HG22 HA 0.100000 1.00800 0 737 49 THR HG23 HA 0.100000 1.00800 0 738 49 THR C C 0.480000 12.0110 0 739 49 THR O O -0.480000 15.9990 0 740 50 LYS N NH1 -0.360000 14.0070 0 741 50 LYS HN H 0.260000 1.00800 0 742 50 LYS CA CT 0. 12.0110 0 743 50 LYS HA HA 0.100000 1.00800 0 744 50 LYS CB CT -0.200000 12.0110 0 745 50 LYS HB1 HA 0.100000 1.00800 0 746 50 LYS HB2 HA 0.100000 1.00800 0 747 50 LYS CG CT -0.200000 12.0110 0 748 50 LYS HG1 HA 0.100000 1.00800 0 749 50 LYS HG2 HA 0.100000 1.00800 0 750 50 LYS CD CT -0.200000 12.0110 0 751 50 LYS HD1 HA 0.100000 1.00800 0 752 50 LYS HD2 HA 0.100000 1.00800 0 753 50 LYS CE CT 0.305000 12.0110 0 754 50 LYS HE1 HA 0.100000 1.00800 0 755 50 LYS HE2 HA 0.100000 1.00800 0 756 50 LYS NZ NH3 -0.810000 14.0070 0 757 50 LYS HZ1 HC 0.435000 1.00800 0 758 50 LYS HZ2 HC 0.435000 1.00800 0 759 50 LYS HZ3 HC 0.435000 1.00800 0 760 50 LYS C C 0.480000 12.0110 0 761 50 LYS O O -0.480000 15.9990 0 762 51 THR N NH1 -0.360000 14.0070 0 763 51 THR HN H 0.260000 1.00800 0 764 51 THR CA CT 0. 12.0110 0 765 51 THR HA HA 0.100000 1.00800 0 766 51 THR CB CT 0.180000 12.0110 0 767 51 THR HB HA 0.100000 1.00800 0 768 51 THR OG1 OH -0.680000 15.9990 0 769 51 THR HG1 H 0.400000 1.00800 0 770 51 THR CG2 CT -0.300000 12.0110 0 771 51 THR HG21 HA 0.100000 1.00800 0 772 51 THR HG22 HA 0.100000 1.00800 0 773 51 THR HG23 HA 0.100000 1.00800 0 774 51 THR C C 0.480000 12.0110 0 775 51 THR O O -0.480000 15.9990 0 776 52 PHE N NH1 -0.360000 14.0070 0 777 52 PHE HN H 0.260000 1.00800 0 778 52 PHE CA CT 0. 12.0110 0 779 52 PHE HA HA 0.100000 1.00800 0 780 52 PHE CB CT -0.160000 12.0110 0 781 52 PHE HB1 HA 0.100000 1.00800 0 782 52 PHE HB2 HA 0.100000 1.00800 0 783 52 PHE CG CA 0.300000E-01 12.0110 0 784 52 PHE CD1 CA -0.160000 12.0110 0 785 52 PHE HD1 HA 0.140000 1.00800 0 786 52 PHE CD2 CA -0.160000 12.0110 0 787 52 PHE HD2 HA 0.140000 1.00800 0 788 52 PHE CE1 CA -0.150000 12.0110 0 789 52 PHE HE1 HA 0.140000 1.00800 0 790 52 PHE CE2 CA -0.150000 12.0110 0 791 52 PHE HE2 HA 0.140000 1.00800 0 792 52 PHE CZ CA -0.150000 12.0110 0 793 52 PHE HZ HA 0.140000 1.00800 0 794 52 PHE C C 0.480000 12.0110 0 795 52 PHE O O -0.480000 15.9990 0 796 53 THR N NH1 -0.360000 14.0070 0 797 53 THR HN H 0.260000 1.00800 0 798 53 THR CA CT 0. 12.0110 0 799 53 THR HA HA 0.100000 1.00800 0 800 53 THR CB CT 0.180000 12.0110 0 801 53 THR HB HA 0.100000 1.00800 0 802 53 THR OG1 OH -0.680000 15.9990 0 803 53 THR HG1 H 0.400000 1.00800 0 804 53 THR CG2 CT -0.300000 12.0110 0 805 53 THR HG21 HA 0.100000 1.00800 0 806 53 THR HG22 HA 0.100000 1.00800 0 807 53 THR HG23 HA 0.100000 1.00800 0 808 53 THR C C 0.480000 12.0110 0 809 53 THR O O -0.480000 15.9990 0 810 54 VAL N NH1 -0.360000 14.0070 0 811 54 VAL HN H 0.260000 1.00800 0 812 54 VAL CA CT 0. 12.0110 0 813 54 VAL HA HA 0.100000 1.00800 0 814 54 VAL CB CT -0.100000 12.0110 0 815 54 VAL HB HA 0.100000 1.00800 0 816 54 VAL CG1 CT -0.300000 12.0110 0 817 54 VAL HG11 HA 0.100000 1.00800 0 818 54 VAL HG12 HA 0.100000 1.00800 0 819 54 VAL HG13 HA 0.100000 1.00800 0 820 54 VAL CG2 CT -0.300000 12.0110 0 821 54 VAL HG21 HA 0.100000 1.00800 0 822 54 VAL HG22 HA 0.100000 1.00800 0 823 54 VAL HG23 HA 0.100000 1.00800 0 824 54 VAL C C 0.480000 12.0110 0 825 54 VAL O O -0.480000 15.9990 0 826 55 THR N NH1 -0.360000 14.0070 0 827 55 THR HN H 0.260000 1.00800 0 828 55 THR CA CT 0. 12.0110 0 829 55 THR HA HA 0.100000 1.00800 0 830 55 THR CB CT 0.180000 12.0110 0 831 55 THR HB HA 0.100000 1.00800 0 832 55 THR OG1 OH -0.680000 15.9990 0 833 55 THR HG1 H 0.400000 1.00800 0 834 55 THR CG2 CT -0.300000 12.0110 0 835 55 THR HG21 HA 0.100000 1.00800 0 836 55 THR HG22 HA 0.100000 1.00800 0 837 55 THR HG23 HA 0.100000 1.00800 0 838 55 THR C C 0.480000 12.0110 0 839 55 THR O O -0.480000 15.9990 0 840 56 GLU N NH1 -0.360000 14.0070 0 841 56 GLU HN H 0.260000 1.00800 0 842 56 GLU CA CT 0. 12.0110 0 843 56 GLU HA HA 0.100000 1.00800 0 844 56 GLU CB CT -0.200000 12.0110 0 845 56 GLU HB1 HA 0.100000 1.00800 0 846 56 GLU HB2 HA 0.100000 1.00800 0 847 56 GLU CG CT -0.450000 12.0110 0 848 56 GLU HG1 HA 0.100000 1.00800 0 849 56 GLU HG2 HA 0.100000 1.00800 0 850 56 GLU CD C 0.490000 12.0110 0 851 56 GLU OE1 OC -0.620000 15.9990 0 852 56 GLU OE2 OC -0.620000 15.9990 0 853 56 GLU C C 0.140000 12.0110 0 854 56 GLU OT1 OC -0.570000 15.9990 0 855 56 GLU OT2 OC -0.570000 15.9990 0 861 !NBOND: bonds 16 1 1 2 1 3 3 4 3 5 3 6 6 7 6 8 6 9 9 10 10 11 10 12 10 13 1 14 14 15 17 16 18 16 19 16 20 21 20 22 22 23 22 24 24 25 24 26 26 27 24 28 28 29 28 30 28 31 22 32 32 33 14 20 34 35 34 36 36 37 36 38 38 39 38 40 38 41 41 42 42 43 41 44 44 45 42 46 46 47 44 48 48 49 46 50 48 50 50 51 51 52 36 53 53 54 32 34 55 56 55 57 57 58 57 59 59 60 59 61 59 62 62 63 62 64 62 65 65 66 65 67 65 68 68 69 68 70 68 71 71 72 71 73 71 74 57 75 75 76 53 55 77 78 77 79 79 80 79 81 81 82 81 83 81 84 84 85 84 86 86 87 86 88 86 89 84 90 90 91 90 92 90 93 79 94 94 95 75 77 96 97 96 98 98 99 98 100 100 101 100 102 102 103 102 104 100 105 105 106 105 107 105 108 102 109 109 110 109 111 109 112 98 113 113 114 94 96 115 116 115 117 117 118 117 119 119 120 119 121 119 122 122 123 122 124 124 125 124 126 124 127 122 128 128 129 128 130 128 131 117 132 132 133 113 115 134 135 134 136 136 137 136 138 138 139 138 140 138 141 141 142 141 143 143 144 143 145 136 146 146 147 132 134 148 149 148 150 150 151 150 152 150 153 153 154 146 148 155 156 155 157 157 158 157 159 159 160 159 161 159 162 162 163 162 164 162 165 165 166 165 167 165 168 168 169 168 170 168 171 171 172 171 173 171 174 157 175 175 176 153 155 177 178 177 179 179 180 179 181 181 182 181 183 183 184 181 185 185 186 185 187 185 188 179 189 189 190 175 177 191 192 191 193 193 194 193 195 195 196 195 197 195 198 198 199 198 200 200 201 200 202 200 203 198 204 204 205 204 206 204 207 193 208 208 209 189 191 210 211 210 212 212 213 212 214 214 215 214 216 214 217 217 218 217 219 217 220 220 221 220 222 220 223 223 224 223 225 223 226 226 227 226 228 226 229 212 230 230 231 208 210 232 233 232 234 234 235 234 236 234 237 237 238 230 232 239 240 239 241 241 242 241 243 243 244 243 245 243 246 246 247 246 248 246 249 249 250 249 251 241 252 252 253 237 239 254 255 254 256 256 257 256 258 258 259 258 260 260 261 258 262 262 263 262 264 262 265 256 266 266 267 252 254 268 269 268 270 270 271 270 272 272 273 272 274 274 275 272 276 276 277 276 278 276 279 270 280 280 281 266 268 282 283 282 284 284 285 284 286 286 287 286 288 288 289 286 290 290 291 290 292 290 293 284 294 294 295 280 282 296 297 296 298 298 299 298 300 300 301 300 302 300 303 303 304 303 305 303 306 306 307 306 308 298 309 309 310 294 296 311 312 311 313 313 314 313 315 315 316 315 317 315 318 313 319 319 320 309 311 321 322 321 323 323 324 323 325 325 326 325 327 327 328 327 329 327 330 325 331 331 332 331 333 331 334 323 335 335 336 319 321 337 338 337 339 339 340 339 341 341 342 341 343 341 344 344 345 344 346 339 347 347 348 335 337 349 350 349 351 351 352 351 353 353 354 353 355 353 356 351 357 357 358 347 349 359 360 359 361 361 362 361 363 363 364 363 365 363 366 361 367 367 368 357 359 369 370 369 371 371 372 371 373 373 374 373 375 375 376 373 377 377 378 377 379 377 380 371 381 381 382 367 369 383 384 383 385 385 386 385 387 387 388 387 389 387 390 385 391 391 392 381 383 393 394 393 395 395 396 395 397 397 398 397 399 397 400 400 401 400 402 400 403 403 404 403 405 395 406 406 407 391 393 408 409 408 410 410 411 410 412 412 413 412 414 412 415 415 416 415 417 415 418 418 419 418 420 418 421 421 422 421 423 421 424 424 425 424 426 424 427 410 428 428 429 406 408 430 431 430 432 432 433 432 434 434 435 434 436 436 437 436 438 436 439 434 440 440 441 440 442 440 443 432 444 444 445 428 430 446 447 446 448 448 449 448 450 450 451 450 452 450 453 453 454 454 455 453 456 456 457 454 458 458 459 456 460 460 461 458 462 462 463 460 462 448 464 464 465 444 446 466 467 466 468 468 469 468 470 470 471 470 472 470 473 473 474 473 475 473 476 476 477 476 478 476 479 479 480 479 481 479 482 482 483 482 484 482 485 468 486 486 487 464 466 488 489 488 490 490 491 490 492 492 493 492 494 492 495 495 496 495 497 495 498 498 499 498 500 500 501 500 502 490 503 503 504 486 488 505 506 505 507 507 508 507 509 509 510 509 511 509 512 512 513 513 514 512 515 515 516 513 517 517 518 515 519 519 520 517 521 519 521 521 522 522 523 507 524 524 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649 649 650 647 651 651 652 649 653 653 654 651 653 635 655 655 656 631 633 657 658 657 659 659 660 659 661 661 662 661 663 663 664 661 665 665 666 665 667 665 668 659 669 669 670 655 657 671 672 671 673 673 674 673 675 675 676 675 677 675 678 678 679 679 680 678 681 681 682 679 683 683 684 681 685 685 686 683 687 685 687 687 688 688 689 673 690 690 691 669 671 692 693 692 694 694 695 694 696 696 697 696 698 696 699 699 700 699 701 694 702 702 703 690 692 704 705 704 706 706 707 706 708 708 709 708 710 708 711 711 712 711 713 706 714 714 715 702 704 716 717 716 718 718 719 718 720 720 721 720 722 720 723 718 724 724 725 714 716 726 727 726 728 728 729 728 730 730 731 730 732 732 733 730 734 734 735 734 736 734 737 728 738 738 739 724 726 740 741 740 742 742 743 742 744 744 745 744 746 744 747 747 748 747 749 747 750 750 751 750 752 750 753 753 754 753 755 753 756 756 757 756 758 756 759 742 760 760 761 738 740 762 763 762 764 764 765 764 766 766 767 766 768 768 769 766 770 770 771 770 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687 681 685 686 681 685 687 686 685 687 683 687 685 683 687 688 685 687 688 687 688 689 673 690 691 659 669 671 670 669 671 669 671 673 669 671 672 693 692 694 692 694 695 692 694 696 692 694 702 695 694 696 695 694 702 694 696 697 694 696 698 694 696 699 696 694 702 697 696 698 697 696 699 698 696 699 696 699 700 696 699 701 700 699 701 694 702 703 673 690 692 691 690 692 690 692 694 690 692 693 705 704 706 704 706 707 704 706 708 704 706 714 707 706 708 707 706 714 706 708 709 706 708 710 706 708 711 708 706 714 709 708 710 709 708 711 710 708 711 708 711 712 708 711 713 712 711 713 706 714 715 694 702 704 703 702 704 702 704 706 702 704 705 717 716 718 716 718 719 716 718 720 716 718 724 719 718 720 719 718 724 718 720 721 718 720 722 718 720 723 720 718 724 721 720 722 721 720 723 722 720 723 718 724 725 706 714 716 715 714 716 714 716 718 714 716 717 727 726 728 726 728 729 726 728 730 726 728 738 729 728 730 729 728 738 728 730 731 728 730 732 728 730 734 730 728 738 731 730 732 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778 780 776 778 794 779 778 780 779 778 794 778 780 781 778 780 782 778 780 783 780 778 794 781 780 782 781 780 783 782 780 783 780 783 784 780 783 786 783 784 785 784 783 786 783 784 788 785 784 788 783 786 787 783 786 790 787 786 790 784 788 789 784 788 792 789 788 792 786 790 791 786 790 792 791 790 792 788 792 793 788 792 790 793 792 790 778 794 795 764 774 776 775 774 776 774 776 778 774 776 777 797 796 798 796 798 799 796 798 800 796 798 808 799 798 800 799 798 808 798 800 801 798 800 802 798 800 804 800 798 808 801 800 802 801 800 804 800 802 803 802 800 804 800 804 805 800 804 806 800 804 807 805 804 806 805 804 807 806 804 807 798 808 809 778 794 796 795 794 796 794 796 798 794 796 797 811 810 812 810 812 813 810 812 814 810 812 824 813 812 814 813 812 824 812 814 815 812 814 816 812 814 820 814 812 824 815 814 816 815 814 820 814 816 817 814 816 818 814 816 819 816 814 820 817 816 818 817 816 819 818 816 819 814 820 821 814 820 822 814 820 823 821 820 822 821 820 823 822 820 823 812 824 825 798 808 810 809 808 810 808 810 812 808 810 811 827 826 828 826 828 829 826 828 830 826 828 838 829 828 830 829 828 838 828 830 831 828 830 832 828 830 834 830 828 838 831 830 832 831 830 834 830 832 833 832 830 834 830 834 835 830 834 836 830 834 837 835 834 836 835 834 837 836 834 837 828 838 839 812 824 826 825 824 826 824 826 828 824 826 827 841 840 842 840 842 843 840 842 844 840 842 853 843 842 844 843 842 853 842 844 845 842 844 846 842 844 847 844 842 853 845 844 846 845 844 847 846 844 847 844 847 848 844 847 849 844 847 850 848 847 849 848 847 850 849 847 850 847 850 851 847 850 852 851 850 852 828 838 840 839 838 840 838 840 842 838 840 841 842 853 854 842 853 855 854 853 855 0 !NPHI: dihedrals 439 !NIMPHI: impropers 2 16 14 3 4 5 1 6 7 8 3 9 11 12 9 13 17 18 1 19 23 20 32 24 25 22 26 28 29 30 24 31 15 14 20 22 21 20 14 1 1 14 20 22 37 34 53 38 39 40 36 41 45 44 48 50 49 48 50 46 51 50 46 42 47 46 42 41 43 42 41 44 38 41 44 48 41 42 46 50 42 46 50 48 46 50 48 44 50 48 44 41 48 44 41 42 44 41 42 46 33 32 34 36 35 34 32 22 22 32 34 36 58 55 75 59 60 61 57 62 63 64 59 65 66 67 62 68 69 70 65 71 72 73 68 74 54 53 55 57 56 55 53 36 36 53 55 57 80 77 94 81 85 81 86 90 82 83 79 84 87 88 84 89 91 92 84 93 76 75 77 79 78 77 75 57 57 75 77 79 99 96 113 100 101 98 105 102 103 104 100 109 106 107 100 108 110 111 102 112 95 94 96 98 97 96 94 79 79 94 96 98 118 115 132 119 123 119 124 128 120 121 117 122 125 126 122 127 129 130 122 131 114 113 115 117 116 115 113 98 98 113 115 117 137 134 146 138 141 138 142 143 143 141 144 145 138 141 143 144 139 140 136 141 133 132 134 136 135 134 132 117 117 132 134 136 151 152 148 153 147 146 148 150 149 148 146 136 136 146 148 150 158 155 175 159 160 161 157 162 163 164 159 165 166 167 162 168 169 170 165 171 172 173 168 174 154 153 155 157 156 155 153 150 150 153 155 157 180 177 189 181 182 179 183 185 186 187 181 188 176 175 177 179 178 177 175 157 157 175 177 179 194 191 208 195 199 195 200 204 196 197 193 198 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347 341 344 341 345 346 342 343 339 344 336 335 337 339 338 337 335 323 323 335 337 339 352 349 357 353 354 355 351 356 348 347 349 351 350 349 347 339 339 347 349 351 362 359 367 363 364 365 361 366 358 357 359 361 360 359 357 351 351 357 359 361 372 369 381 373 374 371 375 377 378 379 373 380 368 367 369 371 370 369 367 361 361 367 369 371 386 383 391 387 388 389 385 390 382 381 383 385 384 383 381 371 371 381 383 385 396 393 406 397 403 400 404 405 398 399 395 400 401 402 397 403 392 391 393 395 394 393 391 385 385 391 393 395 411 408 428 412 413 414 410 415 416 417 412 418 419 420 415 421 422 423 418 424 425 426 421 427 407 406 408 410 409 408 406 395 395 406 408 410 433 430 444 434 435 432 436 440 437 438 434 439 441 442 434 443 429 428 430 432 431 430 428 410 410 428 430 432 449 446 464 450 451 452 448 453 457 456 460 462 461 460 462 458 463 462 458 454 459 458 454 453 455 454 453 456 450 453 456 460 453 454 458 462 454 458 462 460 458 462 460 456 462 460 456 453 460 456 453 454 456 453 454 458 445 444 446 448 447 446 444 432 432 444 446 448 469 466 486 470 471 472 468 473 474 475 470 476 477 478 473 479 480 481 476 482 483 484 479 485 465 464 466 468 467 466 464 448 448 464 466 468 491 488 503 492 498 495 499 500 500 498 501 502 495 498 500 501 493 494 490 495 496 497 492 498 487 486 488 490 489 488 486 468 468 486 488 490 508 505 524 509 510 511 507 512 516 515 519 521 520 519 521 517 522 521 517 513 518 517 513 512 514 513 512 515 509 512 515 519 512 513 517 521 513 517 521 519 517 521 519 515 521 519 515 512 519 515 512 513 515 512 513 517 504 503 505 507 506 505 503 490 490 503 505 507 529 526 534 530 531 532 528 533 525 524 526 528 527 526 524 507 507 524 526 528 539 536 548 540 543 540 544 545 545 543 546 547 540 543 545 546 541 542 538 543 535 534 536 538 537 536 534 528 528 534 536 538 553 550 560 554 557 554 558 559 555 556 552 557 549 548 550 552 551 550 548 538 538 548 550 552 565 562 574 566 569 566 570 571 571 569 572 573 566 569 571 572 567 568 564 569 561 560 562 564 563 562 560 552 552 560 562 564 579 580 576 581 575 574 576 578 577 576 574 564 564 574 576 578 586 583 597 587 588 585 589 593 590 591 587 592 594 595 587 596 582 581 583 585 584 583 581 578 578 581 583 585 602 599 609 603 606 603 607 608 604 605 601 606 598 597 599 601 600 599 597 585 585 597 599 601 614 615 611 616 610 609 611 613 612 611 609 601 601 609 611 613 621 618 631 622 628 625 629 630 623 624 620 625 626 627 622 628 617 616 618 620 619 618 616 613 613 616 618 620 636 633 655 637 638 639 635 640 643 646 649 653 646 649 653 651 649 653 651 647 653 651 647 643 651 647 643 646 647 643 646 649 641 644 646 649 641 640 643 647 644 646 649 653 644 646 643 647 640 643 647 651 640 643 646 649 650 649 653 651 654 653 651 647 652 651 653 649 648 647 651 653 645 644 646 643 642 641 644 646 637 640 643 646 632 631 633 635 634 633 631 620 620 631 633 635 660 657 669 661 662 659 663 665 666 667 661 668 656 655 657 659 658 657 655 635 635 655 657 659 674 671 690 675 676 677 673 678 682 681 685 687 686 685 687 683 688 687 683 679 684 683 679 678 680 679 678 681 675 678 681 685 678 679 683 687 679 683 687 685 683 687 685 681 687 685 681 678 685 681 678 679 681 678 679 683 670 669 671 673 672 671 669 659 659 669 671 673 695 692 702 696 699 696 700 701 697 698 694 699 691 690 692 694 693 692 690 673 673 690 692 694 707 704 714 708 711 708 712 713 709 710 706 711 703 702 704 706 705 704 702 694 694 702 704 706 719 716 724 720 721 722 718 723 715 714 716 718 717 716 714 706 706 714 716 718 729 726 738 730 731 728 732 734 735 736 730 737 725 724 726 728 727 726 724 718 718 724 726 728 743 740 760 744 745 746 742 747 748 749 744 750 751 752 747 753 754 755 750 756 757 758 753 759 739 738 740 742 741 740 738 728 728 738 740 742 765 762 774 766 767 764 768 770 771 772 766 773 761 760 762 764 763 762 760 742 742 760 762 764 779 776 794 780 781 782 778 783 787 786 790 792 791 790 792 788 793 792 788 784 789 788 784 783 785 784 783 786 780 783 786 790 783 784 788 792 784 788 792 790 788 792 790 786 792 790 786 783 790 786 783 784 786 783 784 788 775 774 776 778 777 776 774 764 764 774 776 778 799 796 808 800 801 798 802 804 805 806 800 807 795 794 796 798 797 796 794 778 778 794 796 798 813 810 824 814 815 812 816 820 817 818 814 819 821 822 814 823 809 808 810 812 811 810 808 798 798 808 810 812 829 826 838 830 831 828 832 834 835 836 830 837 825 824 826 828 827 826 824 812 812 824 826 828 843 840 853 844 850 847 851 852 845 846 842 847 848 849 844 850 839 838 840 842 841 840 838 828 828 838 840 842 853 842 855 854 0 !NDON: donors 0 !NACC: acceptors 222 !NNB 50 48 46 44 42 41 91 92 93 85 91 92 93 85 91 92 93 85 87 88 89 85 87 88 89 85 87 88 89 85 106 107 108 110 111 112 106 107 108 110 111 112 103 104 110 111 112 103 104 110 111 112 103 104 110 111 112 106 107 108 103 104 106 107 108 103 104 106 107 108 103 104 129 130 131 123 129 130 131 123 129 130 131 123 125 126 127 123 125 126 127 123 125 126 127 123 205 206 207 199 205 206 207 199 205 206 207 199 201 202 203 199 201 202 203 199 201 202 203 199 332 333 334 332 333 334 332 333 334 328 329 330 328 329 330 328 329 330 441 442 443 441 442 443 441 442 443 437 438 439 437 438 439 437 438 439 462 460 458 456 454 453 521 519 517 515 513 512 594 595 596 594 595 596 594 595 596 590 591 592 590 591 592 590 591 592 653 651 649 647 646 643 687 685 683 681 679 678 792 790 788 786 784 783 821 822 823 821 822 823 821 822 823 817 818 819 817 818 819 817 818 819 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 1 2 2 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 14 18 18 22 26 30 30 30 30 30 30 30 30 30 30 36 42 42 47 52 57 57 62 67 72 72 72 72 72 72 72 72 72 72 72 72 72 76 80 84 84 88 92 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 96 100 104 108 108 112 116 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 120 123 126 129 129 132 135 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 138 141 144 147 147 150 153 156 156 156 156 156 156 156 156 156 156 157 158 158 159 159 160 160 161 161 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 162 163 164 164 165 165 166 166 167 167 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 168 171 174 177 177 180 183 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 186 187 187 187 188 189 189 190 190 191 191 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 192 193 194 194 195 195 196 196 197 197 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 198 199 200 200 201 201 202 202 203 203 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 204 207 210 213 213 216 219 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 222 58 0 !NGRP 0 0 0 15 0 0 19 0 0 33 0 0 54 0 0 76 0 0 95 0 0 114 0 0 133 0 0 147 0 0 154 0 0 176 0 0 190 0 0 209 0 0 231 0 0 238 0 0 253 0 0 267 0 0 281 0 0 295 0 0 310 0 0 320 0 0 336 0 0 348 0 0 358 0 0 368 0 0 382 0 0 392 0 0 407 0 0 429 0 0 445 0 0 465 0 0 487 0 0 504 0 0 525 0 0 535 0 0 549 0 0 561 0 0 575 0 0 582 0 0 598 0 0 610 0 0 617 0 0 632 0 0 656 0 0 670 0 0 691 0 0 703 0 0 715 0 0 725 0 0 739 0 0 761 0 0 775 0 0 795 0 0 809 0 0 825 0 0 839 0 0 852 0 0 end coor ATOM 1 N MET 1 -14.152 0.961 4.712 1.00 1.26 ATOM 2 HT1 MET 1 -15.085 0.528 4.868 1.00 1.78 ATOM 3 HT2 MET 1 -14.267 1.852 4.189 1.00 1.82 ATOM 4 HT3 MET 1 -13.702 1.153 5.629 1.00 1.80 ATOM 5 CA MET 1 -13.296 0.028 3.924 1.00 0.43 ATOM 6 HA MET 1 -13.502 -0.985 4.229 1.00 0.80 ATOM 7 CB MET 1 -13.571 0.173 2.426 1.00 1.24 ATOM 8 HB1 MET 1 -12.946 -0.514 1.875 1.00 1.81 ATOM 9 HB2 MET 1 -13.347 1.182 2.112 1.00 1.75 ATOM 10 CG MET 1 -15.046 -0.135 2.144 1.00 1.63 ATOM 11 HG1 MET 1 -15.419 -0.763 2.939 1.00 1.91 ATOM 12 HG2 MET 1 -15.101 -0.704 1.227 1.00 2.08 ATOM 13 SD MET 1 -16.174 1.270 1.982 1.00 2.41 ATOM 14 CE MET 1 -17.702 0.313 1.823 1.00 2.91 ATOM 15 HE1 MET 1 -18.333 0.497 2.679 1.00 3.21 ATOM 16 HE2 MET 1 -17.464 -0.738 1.769 1.00 3.17 ATOM 17 HE3 MET 1 -18.220 0.611 0.922 1.00 3.33 ATOM 18 C MET 1 -11.822 0.338 4.193 1.00 0.41 ATOM 19 O MET 1 -11.358 1.432 3.941 1.00 0.68 ATOM 20 N THR 2 -11.121 -0.642 4.703 1.00 0.23 ATOM 21 HN THR 2 -11.548 -1.503 4.891 1.00 0.36 ATOM 22 CA THR 2 -9.669 -0.447 4.998 1.00 0.19 ATOM 23 HA THR 2 -9.335 0.492 4.592 1.00 0.20 ATOM 24 CB THR 2 -9.462 -0.447 6.516 1.00 0.20 ATOM 25 HB THR 2 -9.627 -1.419 6.946 1.00 0.21 ATOM 26 OG1 THR 2 -10.399 0.505 7.010 1.00 0.31 ATOM 27 HG1 THR 2 -11.205 0.037 7.238 1.00 0.92 ATOM 28 CG2 THR 2 -8.090 0.103 6.896 1.00 0.23 ATOM 29 HG21 THR 2 -7.375 -0.132 6.121 1.00 1.04 ATOM 30 HG22 THR 2 -7.764 -0.341 7.825 1.00 1.02 ATOM 31 HG23 THR 2 -8.146 1.174 7.015 1.00 1.00 ATOM 32 C THR 2 -8.861 -1.586 4.373 1.00 0.15 ATOM 33 O THR 2 -9.036 -2.736 4.724 1.00 0.20 ATOM 34 N TYR 3 -7.990 -1.247 3.462 1.00 0.10 ATOM 35 HN TYR 3 -7.864 -0.301 3.222 1.00 0.11 ATOM 36 CA TYR 3 -7.173 -2.314 2.811 1.00 0.08 ATOM 37 HA TYR 3 -7.725 -3.239 2.827 1.00 0.11 ATOM 38 CB TYR 3 -6.881 -1.930 1.359 1.00 0.08 ATOM 39 HB1 TYR 3 -6.547 -2.801 0.811 1.00 0.09 ATOM 40 HB2 TYR 3 -6.115 -1.176 1.324 1.00 0.08 ATOM 41 CG TYR 3 -8.162 -1.388 0.715 1.00 0.09 ATOM 42 CD1 TYR 3 -8.594 -0.102 0.975 1.00 0.12 ATOM 43 HD1 TYR 3 -8.022 0.532 1.635 1.00 0.13 ATOM 44 CD2 TYR 3 -8.903 -2.180 -0.135 1.00 0.11 ATOM 45 HD2 TYR 3 -8.577 -3.184 -0.347 1.00 0.13 ATOM 46 CE1 TYR 3 -9.749 0.380 0.392 1.00 0.15 ATOM 47 HE1 TYR 3 -10.079 1.385 0.607 1.00 0.19 ATOM 48 CE2 TYR 3 -10.057 -1.699 -0.718 1.00 0.14 ATOM 49 HE2 TYR 3 -10.627 -2.331 -1.381 1.00 0.16 ATOM 50 CZ TYR 3 -10.490 -0.415 -0.457 1.00 0.15 ATOM 51 OH TYR 3 -11.645 0.066 -1.038 1.00 0.19 ATOM 52 HH TYR 3 -12.243 -0.674 -1.168 1.00 0.89 ATOM 53 C TYR 3 -5.864 -2.502 3.578 1.00 0.09 ATOM 54 O TYR 3 -5.487 -1.663 4.367 1.00 0.18 ATOM 55 N LYS 4 -5.204 -3.598 3.323 1.00 0.10 ATOM 56 HN LYS 4 -5.548 -4.236 2.663 1.00 0.17 ATOM 57 CA LYS 4 -3.922 -3.881 4.044 1.00 0.10 ATOM 58 HA LYS 4 -3.792 -3.175 4.847 1.00 0.11 ATOM 59 CB LYS 4 -4.003 -5.297 4.612 1.00 0.12 ATOM 60 HB1 LYS 4 -3.627 -5.998 3.882 1.00 0.19 ATOM 61 HB2 LYS 4 -5.032 -5.539 4.832 1.00 0.13 ATOM 62 CG LYS 4 -3.169 -5.399 5.890 1.00 0.23 ATOM 63 HG1 LYS 4 -3.789 -5.164 6.744 1.00 0.55 ATOM 64 HG2 LYS 4 -2.343 -4.707 5.845 1.00 0.56 ATOM 65 CD LYS 4 -2.632 -6.837 6.002 1.00 0.45 ATOM 66 HD1 LYS 4 -1.863 -6.990 5.257 1.00 1.19 ATOM 67 HD2 LYS 4 -3.436 -7.536 5.821 1.00 1.21 ATOM 68 CE LYS 4 -2.044 -7.084 7.401 1.00 1.22 ATOM 69 HE1 LYS 4 -2.343 -6.299 8.075 1.00 1.85 ATOM 70 HE2 LYS 4 -0.966 -7.105 7.341 1.00 1.73 ATOM 71 NZ LYS 4 -2.526 -8.390 7.935 1.00 1.98 ATOM 72 HZ1 LYS 4 -2.212 -8.500 8.920 1.00 2.37 ATOM 73 HZ2 LYS 4 -2.140 -9.166 7.359 1.00 2.47 ATOM 74 HZ3 LYS 4 -3.565 -8.416 7.898 1.00 2.43 ATOM 75 C LYS 4 -2.734 -3.794 3.085 1.00 0.10 ATOM 76 O LYS 4 -2.647 -4.537 2.142 1.00 0.11 ATOM 77 N LEU 5 -1.839 -2.896 3.360 1.00 0.11 ATOM 78 HN LEU 5 -1.941 -2.320 4.146 1.00 0.14 ATOM 79 CA LEU 5 -0.651 -2.752 2.466 1.00 0.11 ATOM 80 HA LEU 5 -0.947 -2.966 1.447 1.00 0.11 ATOM 81 CB LEU 5 -0.149 -1.290 2.566 1.00 0.11 ATOM 82 HB1 LEU 5 -0.136 -0.996 3.605 1.00 0.13 ATOM 83 HB2 LEU 5 -0.831 -0.649 2.031 1.00 0.12 ATOM 84 CG LEU 5 1.275 -1.121 1.971 1.00 0.13 ATOM 85 HG LEU 5 1.968 -1.800 2.438 1.00 0.15 ATOM 86 CD1 LEU 5 1.240 -1.366 0.462 1.00 0.13 ATOM 87 HD11 LEU 5 1.023 -2.401 0.264 1.00 0.97 ATOM 88 HD12 LEU 5 2.199 -1.115 0.031 1.00 1.00 ATOM 89 HD13 LEU 5 0.477 -0.751 0.012 1.00 0.97 ATOM 90 CD2 LEU 5 1.746 0.317 2.221 1.00 0.13 ATOM 91 HD21 LEU 5 2.813 0.383 2.069 1.00 1.01 ATOM 92 HD22 LEU 5 1.515 0.608 3.235 1.00 0.99 ATOM 93 HD23 LEU 5 1.251 0.984 1.539 1.00 1.01 ATOM 94 C LEU 5 0.458 -3.716 2.906 1.00 0.11 ATOM 95 O LEU 5 0.605 -4.000 4.076 1.00 0.12 ATOM 96 N ILE 6 1.201 -4.204 1.943 1.00 0.11 ATOM 97 HN ILE 6 1.004 -3.989 1.025 1.00 0.12 ATOM 98 CA ILE 6 2.338 -5.105 2.255 1.00 0.13 ATOM 99 HA ILE 6 2.463 -5.161 3.313 1.00 0.14 ATOM 100 CB ILE 6 2.067 -6.500 1.693 1.00 0.16 ATOM 101 HB ILE 6 1.768 -6.426 0.660 1.00 0.26 ATOM 102 CG1 ILE 6 0.952 -7.157 2.521 1.00 0.30 ATOM 103 HG11 ILE 6 0.239 -6.405 2.826 1.00 0.50 ATOM 104 HG12 ILE 6 1.378 -7.612 3.400 1.00 0.56 ATOM 105 CG2 ILE 6 3.348 -7.336 1.800 1.00 0.36 ATOM 106 HG21 ILE 6 3.798 -7.188 2.771 1.00 0.99 ATOM 107 HG22 ILE 6 4.046 -7.031 1.034 1.00 1.07 ATOM 108 HG23 ILE 6 3.117 -8.380 1.671 1.00 1.15 ATOM 109 CD1 ILE 6 0.238 -8.228 1.683 1.00 0.33 ATOM 110 HD11 ILE 6 -0.100 -7.799 0.752 1.00 1.07 ATOM 111 HD12 ILE 6 -0.614 -8.605 2.229 1.00 1.05 ATOM 112 HD13 ILE 6 0.912 -9.043 1.475 1.00 1.07 ATOM 113 C ILE 6 3.607 -4.526 1.623 1.00 0.10 ATOM 114 O ILE 6 3.809 -4.624 0.429 1.00 0.10 ATOM 115 N LEU 7 4.435 -3.938 2.439 1.00 0.11 ATOM 116 HN LEU 7 4.240 -3.903 3.397 1.00 0.13 ATOM 117 CA LEU 7 5.682 -3.321 1.900 1.00 0.12 ATOM 118 HA LEU 7 5.458 -2.815 0.983 1.00 0.11 ATOM 119 CB LEU 7 6.207 -2.305 2.911 1.00 0.16 ATOM 120 HB1 LEU 7 7.215 -2.020 2.651 1.00 0.20 ATOM 121 HB2 LEU 7 6.205 -2.741 3.897 1.00 0.20 ATOM 122 CG LEU 7 5.304 -1.074 2.897 1.00 0.17 ATOM 123 HG LEU 7 4.332 -1.340 2.510 1.00 0.18 ATOM 124 CD1 LEU 7 5.162 -0.534 4.322 1.00 0.25 ATOM 125 HD11 LEU 7 4.442 -1.128 4.865 1.00 1.05 ATOM 126 HD12 LEU 7 4.827 0.491 4.292 1.00 1.04 ATOM 127 HD13 LEU 7 6.116 -0.584 4.826 1.00 1.02 ATOM 128 CD2 LEU 7 5.934 0.003 2.012 1.00 0.25 ATOM 129 HD21 LEU 7 6.347 -0.452 1.124 1.00 1.06 ATOM 130 HD22 LEU 7 6.722 0.506 2.554 1.00 1.01 ATOM 131 HD23 LEU 7 5.183 0.724 1.726 1.00 1.05 ATOM 132 C LEU 7 6.752 -4.379 1.640 1.00 0.11 ATOM 133 O LEU 7 7.236 -5.013 2.556 1.00 0.14 ATOM 134 N ASN 8 7.093 -4.546 0.387 1.00 0.10 ATOM 135 HN ASN 8 6.656 -4.023 -0.324 1.00 0.10 ATOM 136 CA ASN 8 8.137 -5.541 0.030 1.00 0.11 ATOM 137 HA ASN 8 8.317 -6.194 0.867 1.00 0.12 ATOM 138 CB ASN 8 7.631 -6.354 -1.167 1.00 0.12 ATOM 139 HB1 ASN 8 8.383 -6.404 -1.929 1.00 0.14 ATOM 140 HB2 ASN 8 6.748 -5.888 -1.574 1.00 0.12 ATOM 141 CG ASN 8 7.275 -7.760 -0.716 1.00 0.15 ATOM 142 OD1 ASN 8 8.020 -8.412 -0.011 1.00 0.18 ATOM 143 ND2 ASN 8 6.141 -8.267 -1.103 1.00 0.17 ATOM 144 HD21 ASN 8 5.539 -7.742 -1.674 1.00 0.16 ATOM 145 HD22 ASN 8 5.890 -9.163 -0.827 1.00 0.19 ATOM 146 C ASN 8 9.434 -4.805 -0.331 1.00 0.12 ATOM 147 O ASN 8 10.174 -5.212 -1.205 1.00 0.14 ATOM 148 N GLY 9 9.692 -3.742 0.370 1.00 0.14 ATOM 149 HN GLY 9 9.093 -3.471 1.097 1.00 0.14 ATOM 150 CA GLY 9 10.920 -2.963 0.070 1.00 0.18 ATOM 151 HA1 GLY 9 11.018 -2.149 0.770 1.00 0.21 ATOM 152 HA2 GLY 9 10.848 -2.565 -0.927 1.00 0.20 ATOM 153 C GLY 9 12.144 -3.871 0.156 1.00 0.20 ATOM 154 O GLY 9 12.210 -4.757 0.986 1.00 0.24 ATOM 155 N LYS 10 13.089 -3.629 -0.701 1.00 0.24 ATOM 156 HN LYS 10 12.999 -2.890 -1.335 1.00 0.26 ATOM 157 CA LYS 10 14.315 -4.474 -0.703 1.00 0.30 ATOM 158 HA LYS 10 14.046 -5.496 -0.898 1.00 0.39 ATOM 159 CB LYS 10 15.255 -3.979 -1.802 1.00 0.38 ATOM 160 HB1 LYS 10 16.213 -3.726 -1.373 1.00 0.96 ATOM 161 HB2 LYS 10 14.834 -3.100 -2.269 1.00 0.95 ATOM 162 CG LYS 10 15.438 -5.078 -2.852 1.00 1.13 ATOM 163 HG1 LYS 10 14.472 -5.432 -3.184 1.00 1.80 ATOM 164 HG2 LYS 10 15.990 -5.902 -2.425 1.00 1.83 ATOM 165 CD LYS 10 16.207 -4.505 -4.043 1.00 1.51 ATOM 166 HD1 LYS 10 16.986 -3.845 -3.689 1.00 1.88 ATOM 167 HD2 LYS 10 15.532 -3.948 -4.677 1.00 1.87 ATOM 168 CE LYS 10 16.830 -5.653 -4.839 1.00 2.19 ATOM 169 HE1 LYS 10 17.650 -5.423 -4.176 1.00 2.69 ATOM 170 HE2 LYS 10 16.432 -5.060 -5.650 1.00 2.69 ATOM 171 NZ LYS 10 17.974 -5.681 -5.792 1.00 2.71 ATOM 172 HZ1 LYS 10 18.812 -5.265 -5.340 1.00 3.13 ATOM 173 HZ2 LYS 10 17.731 -5.133 -6.643 1.00 3.00 ATOM 174 HZ3 LYS 10 18.177 -6.665 -6.061 1.00 3.06 ATOM 175 C LYS 10 15.023 -4.386 0.649 1.00 0.34 ATOM 176 O LYS 10 15.218 -5.381 1.317 1.00 0.52 ATOM 177 N THR 11 15.391 -3.196 1.024 1.00 0.41 ATOM 178 HN THR 11 15.211 -2.419 0.456 1.00 0.51 ATOM 179 CA THR 11 16.093 -3.026 2.321 1.00 0.53 ATOM 180 HA THR 11 16.645 -3.920 2.550 1.00 0.63 ATOM 181 CB THR 11 17.063 -1.851 2.206 1.00 0.71 ATOM 182 HB THR 11 17.329 -1.451 3.165 1.00 0.85 ATOM 183 OG1 THR 11 16.373 -0.886 1.417 1.00 0.78 ATOM 184 HG1 THR 11 15.786 -0.394 1.996 1.00 1.11 ATOM 185 CG2 THR 11 18.302 -2.222 1.395 1.00 0.92 ATOM 186 HG21 THR 11 18.714 -3.151 1.761 1.00 1.36 ATOM 187 HG22 THR 11 19.045 -1.444 1.486 1.00 1.43 ATOM 188 HG23 THR 11 18.034 -2.338 0.355 1.00 1.38 ATOM 189 C THR 11 15.087 -2.749 3.444 1.00 0.44 ATOM 190 O THR 11 15.468 -2.437 4.554 1.00 0.49 ATOM 191 N LEU 12 13.821 -2.868 3.139 1.00 0.33 ATOM 192 HN LEU 12 13.546 -3.117 2.225 1.00 0.30 ATOM 193 CA LEU 12 12.799 -2.608 4.198 1.00 0.30 ATOM 194 HA LEU 12 13.167 -2.969 5.142 1.00 0.33 ATOM 195 CB LEU 12 12.562 -1.101 4.299 1.00 0.35 ATOM 196 HB1 LEU 12 11.923 -0.780 3.488 1.00 0.37 ATOM 197 HB2 LEU 12 13.505 -0.580 4.233 1.00 0.38 ATOM 198 CG LEU 12 11.889 -0.784 5.637 1.00 0.46 ATOM 199 HG LEU 12 11.246 -1.602 5.926 1.00 0.58 ATOM 200 CD1 LEU 12 12.964 -0.568 6.707 1.00 0.53 ATOM 201 HD11 LEU 12 13.834 -1.164 6.478 1.00 1.18 ATOM 202 HD12 LEU 12 12.579 -0.860 7.673 1.00 1.23 ATOM 203 HD13 LEU 12 13.245 0.474 6.736 1.00 1.00 ATOM 204 CD2 LEU 12 11.061 0.496 5.493 1.00 0.55 ATOM 205 HD21 LEU 12 10.105 0.264 5.048 1.00 1.14 ATOM 206 HD22 LEU 12 11.585 1.200 4.864 1.00 1.12 ATOM 207 HD23 LEU 12 10.903 0.939 6.466 1.00 1.17 ATOM 208 C LEU 12 11.475 -3.310 3.872 1.00 0.30 ATOM 209 O LEU 12 11.027 -3.305 2.748 1.00 0.60 ATOM 210 N LYS 13 10.887 -3.910 4.872 1.00 0.20 ATOM 211 HN LYS 13 11.302 -3.905 5.759 1.00 0.41 ATOM 212 CA LYS 13 9.579 -4.606 4.659 1.00 0.18 ATOM 213 HA LYS 13 9.159 -4.309 3.711 1.00 0.17 ATOM 214 CB LYS 13 9.791 -6.122 4.674 1.00 0.20 ATOM 215 HB1 LYS 13 8.832 -6.620 4.668 1.00 0.25 ATOM 216 HB2 LYS 13 10.325 -6.403 5.563 1.00 0.25 ATOM 217 CG LYS 13 10.594 -6.547 3.442 1.00 0.28 ATOM 218 HG1 LYS 13 11.369 -5.824 3.244 1.00 0.62 ATOM 219 HG2 LYS 13 9.939 -6.609 2.585 1.00 0.75 ATOM 220 CD LYS 13 11.224 -7.915 3.711 1.00 0.81 ATOM 221 HD1 LYS 13 10.452 -8.626 3.965 1.00 1.61 ATOM 222 HD2 LYS 13 11.917 -7.838 4.536 1.00 1.39 ATOM 223 CE LYS 13 11.965 -8.384 2.460 1.00 1.32 ATOM 224 HE1 LYS 13 11.304 -9.226 2.610 1.00 1.82 ATOM 225 HE2 LYS 13 12.804 -8.069 3.062 1.00 1.85 ATOM 226 NZ LYS 13 12.905 -9.519 2.243 1.00 2.02 ATOM 227 HZ1 LYS 13 12.371 -10.362 1.948 1.00 2.49 ATOM 228 HZ2 LYS 13 13.414 -9.722 3.127 1.00 2.39 ATOM 229 HZ3 LYS 13 13.589 -9.266 1.500 1.00 2.46 ATOM 230 C LYS 13 8.617 -4.221 5.786 1.00 0.21 ATOM 231 O LYS 13 9.031 -4.010 6.909 1.00 0.29 ATOM 232 N GLY 14 7.359 -4.135 5.470 1.00 0.19 ATOM 233 HN GLY 14 7.062 -4.316 4.554 1.00 0.20 ATOM 234 CA GLY 14 6.374 -3.757 6.521 1.00 0.24 ATOM 235 HA1 GLY 14 6.495 -2.712 6.764 1.00 0.29 ATOM 236 HA2 GLY 14 6.554 -4.350 7.406 1.00 0.30 ATOM 237 C GLY 14 4.946 -3.999 6.036 1.00 0.20 ATOM 238 O GLY 14 4.726 -4.686 5.059 1.00 0.19 ATOM 239 N GLU 15 4.004 -3.421 6.731 1.00 0.19 ATOM 240 HN GLU 15 4.232 -2.859 7.497 1.00 0.21 ATOM 241 CA GLU 15 2.583 -3.604 6.342 1.00 0.18 ATOM 242 HA GLU 15 2.456 -3.308 5.316 1.00 0.17 ATOM 243 CB GLU 15 2.193 -5.080 6.497 1.00 0.23 ATOM 244 HB1 GLU 15 2.719 -5.673 5.764 1.00 0.36 ATOM 245 HB2 GLU 15 1.130 -5.191 6.340 1.00 0.34 ATOM 246 CG GLU 15 2.555 -5.562 7.907 1.00 0.43 ATOM 247 HG1 GLU 15 1.909 -5.092 8.632 1.00 0.99 ATOM 248 HG2 GLU 15 3.582 -5.314 8.129 1.00 1.00 ATOM 249 CD GLU 15 2.376 -7.080 7.982 1.00 0.86 ATOM 250 OE1 GLU 15 3.281 -7.706 8.507 1.00 1.68 ATOM 251 OE2 GLU 15 1.344 -7.527 7.511 1.00 1.51 ATOM 252 C GLU 15 1.686 -2.742 7.236 1.00 0.18 ATOM 253 O GLU 15 1.813 -2.755 8.443 1.00 0.24 ATOM 254 N THR 16 0.804 -2.006 6.625 1.00 0.16 ATOM 255 HN THR 16 0.738 -2.021 5.646 1.00 0.17 ATOM 256 CA THR 16 -0.108 -1.143 7.430 1.00 0.17 ATOM 257 HA THR 16 -0.255 -1.589 8.399 1.00 0.18 ATOM 258 CB THR 16 0.522 0.244 7.602 1.00 0.18 ATOM 259 HB THR 16 1.396 0.217 8.227 1.00 0.23 ATOM 260 OG1 THR 16 -0.507 1.039 8.185 1.00 0.34 ATOM 261 HG1 THR 16 -0.862 0.558 8.937 1.00 1.02 ATOM 262 CG2 THR 16 0.822 0.900 6.258 1.00 0.30 ATOM 263 HG21 THR 16 0.334 1.862 6.204 1.00 1.02 ATOM 264 HG22 THR 16 0.461 0.274 5.459 1.00 1.07 ATOM 265 HG23 THR 16 1.887 1.036 6.149 1.00 1.09 ATOM 266 C THR 16 -1.458 -1.016 6.723 1.00 0.16 ATOM 267 O THR 16 -1.538 -1.132 5.516 1.00 0.25 ATOM 268 N THR 17 -2.490 -0.784 7.492 1.00 0.15 ATOM 269 HN THR 17 -2.372 -0.699 8.462 1.00 0.23 ATOM 270 CA THR 17 -3.848 -0.651 6.886 1.00 0.14 ATOM 271 HA THR 17 -3.826 -1.019 5.879 1.00 0.13 ATOM 272 CB THR 17 -4.842 -1.481 7.701 1.00 0.16 ATOM 273 HB THR 17 -5.724 -1.723 7.138 1.00 0.15 ATOM 274 OG1 THR 17 -5.153 -0.668 8.829 1.00 0.19 ATOM 275 HG1 THR 17 -5.809 -1.131 9.356 1.00 0.88 ATOM 276 CG2 THR 17 -4.187 -2.734 8.275 1.00 0.20 ATOM 277 HG21 THR 17 -3.827 -2.533 9.273 1.00 0.99 ATOM 278 HG22 THR 17 -3.357 -3.030 7.650 1.00 1.07 ATOM 279 HG23 THR 17 -4.909 -3.537 8.313 1.00 1.01 ATOM 280 C THR 17 -4.288 0.816 6.882 1.00 0.15 ATOM 281 O THR 17 -4.083 1.527 7.846 1.00 0.21 ATOM 282 N THR 18 -4.883 1.233 5.790 1.00 0.13 ATOM 283 HN THR 18 -5.018 0.619 5.039 1.00 0.12 ATOM 284 CA THR 18 -5.350 2.653 5.692 1.00 0.16 ATOM 285 HA THR 18 -5.194 3.151 6.632 1.00 0.20 ATOM 286 CB THR 18 -4.550 3.372 4.602 1.00 0.19 ATOM 287 HB THR 18 -3.516 3.078 4.598 1.00 0.21 ATOM 288 OG1 THR 18 -4.695 4.757 4.901 1.00 0.23 ATOM 289 HG1 THR 18 -5.358 4.844 5.589 1.00 0.89 ATOM 290 CG2 THR 18 -5.186 3.192 3.225 1.00 0.18 ATOM 291 HG21 THR 18 -4.447 3.365 2.457 1.00 0.99 ATOM 292 HG22 THR 18 -5.997 3.895 3.104 1.00 0.99 ATOM 293 HG23 THR 18 -5.571 2.188 3.128 1.00 0.97 ATOM 294 C THR 18 -6.842 2.699 5.340 1.00 0.14 ATOM 295 O THR 18 -7.367 1.793 4.713 1.00 0.12 ATOM 296 N GLU 19 -7.489 3.756 5.753 1.00 0.17 ATOM 297 HN GLU 19 -7.021 4.456 6.254 1.00 0.20 ATOM 298 CA GLU 19 -8.945 3.892 5.458 1.00 0.19 ATOM 299 HA GLU 19 -9.380 2.914 5.339 1.00 0.19 ATOM 300 CB GLU 19 -9.623 4.610 6.625 1.00 0.27 ATOM 301 HB1 GLU 19 -9.951 5.588 6.307 1.00 0.81 ATOM 302 HB2 GLU 19 -8.922 4.719 7.439 1.00 0.97 ATOM 303 CG GLU 19 -10.828 3.791 7.091 1.00 1.13 ATOM 304 HG1 GLU 19 -10.497 2.832 7.460 1.00 1.69 ATOM 305 HG2 GLU 19 -11.509 3.641 6.267 1.00 1.66 ATOM 306 CD GLU 19 -11.547 4.544 8.212 1.00 1.66 ATOM 307 OE1 GLU 19 -12.635 5.019 7.932 1.00 2.22 ATOM 308 OE2 GLU 19 -10.968 4.601 9.284 1.00 2.16 ATOM 309 C GLU 19 -9.150 4.702 4.173 1.00 0.20 ATOM 310 O GLU 19 -8.734 5.840 4.084 1.00 0.28 ATOM 311 N ALA 20 -9.786 4.095 3.208 1.00 0.20 ATOM 312 HN ALA 20 -10.099 3.174 3.327 1.00 0.21 ATOM 313 CA ALA 20 -10.035 4.811 1.920 1.00 0.24 ATOM 314 HA ALA 20 -9.935 5.872 2.074 1.00 0.28 ATOM 315 CB ALA 20 -9.009 4.353 0.885 1.00 0.25 ATOM 316 HB1 ALA 20 -8.093 4.912 1.005 1.00 1.01 ATOM 317 HB2 ALA 20 -9.396 4.515 -0.110 1.00 1.03 ATOM 318 HB3 ALA 20 -8.802 3.302 1.018 1.00 1.07 ATOM 319 C ALA 20 -11.449 4.505 1.415 1.00 0.28 ATOM 320 O ALA 20 -11.960 3.421 1.616 1.00 0.39 ATOM 321 N VAL 21 -12.052 5.467 0.771 1.00 0.27 ATOM 322 HN VAL 21 -11.600 6.324 0.626 1.00 0.30 ATOM 323 CA VAL 21 -13.437 5.248 0.258 1.00 0.33 ATOM 324 HA VAL 21 -13.981 4.640 0.960 1.00 0.37 ATOM 325 CB VAL 21 -14.139 6.602 0.121 1.00 0.39 ATOM 326 HB VAL 21 -14.131 7.111 1.075 1.00 0.47 ATOM 327 CG1 VAL 21 -13.408 7.455 -0.921 1.00 0.48 ATOM 328 HG11 VAL 21 -14.029 7.578 -1.794 1.00 1.07 ATOM 329 HG12 VAL 21 -12.486 6.973 -1.205 1.00 1.08 ATOM 330 HG13 VAL 21 -13.186 8.427 -0.504 1.00 1.14 ATOM 331 CG2 VAL 21 -15.587 6.381 -0.328 1.00 0.55 ATOM 332 HG21 VAL 21 -15.602 5.921 -1.305 1.00 1.10 ATOM 333 HG22 VAL 21 -16.103 7.329 -0.375 1.00 1.15 ATOM 334 HG23 VAL 21 -16.092 5.736 0.376 1.00 1.14 ATOM 335 C VAL 21 -13.405 4.538 -1.104 1.00 0.29 ATOM 336 O VAL 21 -14.371 3.919 -1.502 1.00 0.38 ATOM 337 N ASP 22 -12.297 4.643 -1.788 1.00 0.23 ATOM 338 HN ASP 22 -11.539 5.151 -1.432 1.00 0.27 ATOM 339 CA ASP 22 -12.201 3.975 -3.121 1.00 0.24 ATOM 340 HA ASP 22 -12.872 3.134 -3.143 1.00 0.28 ATOM 341 CB ASP 22 -12.607 4.968 -4.210 1.00 0.27 ATOM 342 HB1 ASP 22 -13.646 5.238 -4.089 1.00 0.36 ATOM 343 HB2 ASP 22 -12.465 4.522 -5.184 1.00 0.41 ATOM 344 CG ASP 22 -11.745 6.220 -4.097 1.00 0.40 ATOM 345 OD1 ASP 22 -12.331 7.289 -4.142 1.00 1.16 ATOM 346 OD2 ASP 22 -10.549 6.038 -3.973 1.00 0.98 ATOM 347 C ASP 22 -10.767 3.482 -3.375 1.00 0.20 ATOM 348 O ASP 22 -9.865 3.757 -2.608 1.00 0.26 ATOM 349 N ALA 23 -10.594 2.767 -4.455 1.00 0.19 ATOM 350 HN ALA 23 -11.349 2.587 -5.053 1.00 0.27 ATOM 351 CA ALA 23 -9.237 2.226 -4.777 1.00 0.18 ATOM 352 HA ALA 23 -8.829 1.748 -3.903 1.00 0.17 ATOM 353 CB ALA 23 -9.372 1.192 -5.893 1.00 0.23 ATOM 354 HB1 ALA 23 -9.838 0.298 -5.507 1.00 1.01 ATOM 355 HB2 ALA 23 -8.395 0.945 -6.282 1.00 1.05 ATOM 356 HB3 ALA 23 -9.979 1.594 -6.691 1.00 1.05 ATOM 357 C ALA 23 -8.287 3.342 -5.231 1.00 0.19 ATOM 358 O ALA 23 -7.095 3.271 -5.006 1.00 0.26 ATOM 359 N ALA 24 -8.828 4.348 -5.860 1.00 0.22 ATOM 360 HN ALA 24 -9.796 4.377 -6.010 1.00 0.30 ATOM 361 CA ALA 24 -7.956 5.461 -6.338 1.00 0.24 ATOM 362 HA ALA 24 -7.207 5.066 -7.003 1.00 0.26 ATOM 363 CB ALA 24 -8.811 6.479 -7.092 1.00 0.29 ATOM 364 HB1 ALA 24 -9.679 5.989 -7.507 1.00 1.09 ATOM 365 HB2 ALA 24 -8.233 6.919 -7.892 1.00 1.03 ATOM 366 HB3 ALA 24 -9.132 7.258 -6.415 1.00 1.01 ATOM 367 C ALA 24 -7.269 6.147 -5.153 1.00 0.22 ATOM 368 O ALA 24 -6.060 6.112 -5.025 1.00 0.27 ATOM 369 N THR 25 -8.053 6.755 -4.312 1.00 0.20 ATOM 370 HN THR 25 -9.019 6.763 -4.457 1.00 0.23 ATOM 371 CA THR 25 -7.460 7.449 -3.135 1.00 0.21 ATOM 372 HA THR 25 -6.848 8.248 -3.477 1.00 0.23 ATOM 373 CB THR 25 -8.576 8.021 -2.267 1.00 0.25 ATOM 374 HB THR 25 -9.306 8.544 -2.853 1.00 0.41 ATOM 375 OG1 THR 25 -7.914 8.902 -1.364 1.00 0.44 ATOM 376 HG1 THR 25 -7.111 8.469 -1.063 1.00 1.01 ATOM 377 CG2 THR 25 -9.216 6.951 -1.390 1.00 0.36 ATOM 378 HG21 THR 25 -10.177 7.294 -1.040 1.00 1.12 ATOM 379 HG22 THR 25 -8.581 6.750 -0.540 1.00 1.10 ATOM 380 HG23 THR 25 -9.348 6.043 -1.957 1.00 1.00 ATOM 381 C THR 25 -6.604 6.484 -2.314 1.00 0.17 ATOM 382 O THR 25 -5.707 6.900 -1.608 1.00 0.23 ATOM 383 N ALA 26 -6.891 5.215 -2.418 1.00 0.12 ATOM 384 HN ALA 26 -7.628 4.913 -2.992 1.00 0.13 ATOM 385 CA ALA 26 -6.080 4.229 -1.648 1.00 0.12 ATOM 386 HA ALA 26 -6.009 4.550 -0.623 1.00 0.13 ATOM 387 CB ALA 26 -6.759 2.862 -1.705 1.00 0.12 ATOM 388 HB1 ALA 26 -6.600 2.417 -2.677 1.00 1.00 ATOM 389 HB2 ALA 26 -7.819 2.973 -1.535 1.00 1.02 ATOM 390 HB3 ALA 26 -6.342 2.215 -0.946 1.00 1.00 ATOM 391 C ALA 26 -4.673 4.133 -2.247 1.00 0.13 ATOM 392 O ALA 26 -3.707 3.929 -1.540 1.00 0.18 ATOM 393 N GLU 27 -4.591 4.281 -3.544 1.00 0.13 ATOM 394 HN GLU 27 -5.396 4.431 -4.077 1.00 0.13 ATOM 395 CA GLU 27 -3.260 4.204 -4.207 1.00 0.17 ATOM 396 HA GLU 27 -2.799 3.262 -3.967 1.00 0.18 ATOM 397 CB GLU 27 -3.450 4.299 -5.722 1.00 0.21 ATOM 398 HB1 GLU 27 -2.514 4.559 -6.185 1.00 0.30 ATOM 399 HB2 GLU 27 -4.179 5.061 -5.949 1.00 0.20 ATOM 400 CG GLU 27 -3.933 2.949 -6.258 1.00 0.30 ATOM 401 HG1 GLU 27 -4.899 2.712 -5.839 1.00 0.36 ATOM 402 HG2 GLU 27 -3.228 2.175 -5.992 1.00 0.42 ATOM 403 CD GLU 27 -4.048 3.023 -7.782 1.00 0.31 ATOM 404 OE1 GLU 27 -5.143 2.767 -8.255 1.00 1.06 ATOM 405 OE2 GLU 27 -3.035 3.332 -8.388 1.00 1.03 ATOM 406 C GLU 27 -2.350 5.348 -3.733 1.00 0.18 ATOM 407 O GLU 27 -1.207 5.121 -3.388 1.00 0.27 ATOM 408 N LYS 28 -2.867 6.554 -3.724 1.00 0.17 ATOM 409 HN LYS 28 -3.797 6.701 -4.003 1.00 0.21 ATOM 410 CA LYS 28 -2.011 7.699 -3.277 1.00 0.21 ATOM 411 HA LYS 28 -1.037 7.593 -3.719 1.00 0.22 ATOM 412 CB LYS 28 -2.616 9.033 -3.734 1.00 0.28 ATOM 413 HB1 LYS 28 -1.883 9.572 -4.317 1.00 1.10 ATOM 414 HB2 LYS 28 -2.880 9.624 -2.869 1.00 1.06 ATOM 415 CG LYS 28 -3.863 8.780 -4.584 1.00 1.25 ATOM 416 HG1 LYS 28 -4.617 8.311 -3.982 1.00 1.95 ATOM 417 HG2 LYS 28 -3.613 8.123 -5.404 1.00 1.96 ATOM 418 CD LYS 28 -4.384 10.126 -5.141 1.00 1.32 ATOM 419 HD1 LYS 28 -4.535 10.037 -6.205 1.00 1.61 ATOM 420 HD2 LYS 28 -3.661 10.900 -4.955 1.00 1.47 ATOM 421 CE LYS 28 -5.711 10.512 -4.476 1.00 1.98 ATOM 422 HE1 LYS 28 -5.683 10.269 -3.424 1.00 2.44 ATOM 423 HE2 LYS 28 -6.520 9.975 -4.945 1.00 2.40 ATOM 424 NZ LYS 28 -5.957 11.975 -4.625 1.00 2.67 ATOM 425 HZ1 LYS 28 -5.859 12.242 -5.626 1.00 3.00 ATOM 426 HZ2 LYS 28 -6.918 12.201 -4.299 1.00 3.03 ATOM 427 HZ3 LYS 28 -5.265 12.503 -4.056 1.00 3.05 ATOM 428 C LYS 28 -1.865 7.707 -1.749 1.00 0.19 ATOM 429 O LYS 28 -0.810 8.013 -1.230 1.00 0.23 ATOM 430 N VAL 29 -2.922 7.372 -1.059 1.00 0.18 ATOM 431 HN VAL 29 -3.754 7.120 -1.514 1.00 0.21 ATOM 432 CA VAL 29 -2.843 7.366 0.433 1.00 0.18 ATOM 433 HA VAL 29 -2.694 8.373 0.785 1.00 0.20 ATOM 434 CB VAL 29 -4.151 6.820 1.005 1.00 0.18 ATOM 435 HB VAL 29 -4.427 5.916 0.483 1.00 0.19 ATOM 436 CG1 VAL 29 -3.962 6.519 2.494 1.00 0.20 ATOM 437 HG11 VAL 29 -3.305 7.257 2.933 1.00 1.05 ATOM 438 HG12 VAL 29 -3.526 5.539 2.616 1.00 1.02 ATOM 439 HG13 VAL 29 -4.917 6.549 2.996 1.00 1.02 ATOM 440 CG2 VAL 29 -5.250 7.871 0.838 1.00 0.23 ATOM 441 HG21 VAL 29 -5.029 8.498 -0.013 1.00 1.04 ATOM 442 HG22 VAL 29 -5.305 8.485 1.726 1.00 1.02 ATOM 443 HG23 VAL 29 -6.201 7.382 0.684 1.00 1.01 ATOM 444 C VAL 29 -1.675 6.493 0.894 1.00 0.15 ATOM 445 O VAL 29 -0.815 6.940 1.628 1.00 0.18 ATOM 446 N PHE 30 -1.666 5.266 0.454 1.00 0.10 ATOM 447 HN PHE 30 -2.381 4.945 -0.134 1.00 0.11 ATOM 448 CA PHE 30 -0.555 4.359 0.858 1.00 0.09 ATOM 449 HA PHE 30 -0.493 4.327 1.932 1.00 0.10 ATOM 450 CB PHE 30 -0.826 2.954 0.313 1.00 0.10 ATOM 451 HB1 PHE 30 0.108 2.445 0.142 1.00 0.10 ATOM 452 HB2 PHE 30 -1.365 3.025 -0.619 1.00 0.11 ATOM 453 CG PHE 30 -1.661 2.151 1.321 1.00 0.09 ATOM 454 CD1 PHE 30 -1.178 1.893 2.595 1.00 0.09 ATOM 455 HD1 PHE 30 -0.199 2.245 2.880 1.00 0.10 ATOM 456 CD2 PHE 30 -2.910 1.669 0.969 1.00 0.10 ATOM 457 HD2 PHE 30 -3.301 1.862 -0.019 1.00 0.11 ATOM 458 CE1 PHE 30 -1.936 1.167 3.496 1.00 0.10 ATOM 459 HE1 PHE 30 -1.558 0.979 4.488 1.00 0.11 ATOM 460 CE2 PHE 30 -3.660 0.944 1.871 1.00 0.10 ATOM 461 HE2 PHE 30 -4.631 0.578 1.589 1.00 0.12 ATOM 462 CZ PHE 30 -3.173 0.692 3.131 1.00 0.10 ATOM 463 HZ PHE 30 -3.757 0.103 3.829 1.00 0.11 ATOM 464 C PHE 30 0.769 4.880 0.289 1.00 0.10 ATOM 465 O PHE 30 1.769 4.919 0.973 1.00 0.15 ATOM 466 N LYS 31 0.746 5.268 -0.955 1.00 0.10 ATOM 467 HN LYS 31 -0.082 5.212 -1.477 1.00 0.13 ATOM 468 CA LYS 31 1.993 5.797 -1.574 1.00 0.12 ATOM 469 HA LYS 31 2.712 5.006 -1.670 1.00 0.13 ATOM 470 CB LYS 31 1.663 6.356 -2.953 1.00 0.13 ATOM 471 HB1 LYS 31 1.086 7.259 -2.847 1.00 0.15 ATOM 472 HB2 LYS 31 1.089 5.628 -3.511 1.00 0.14 ATOM 473 CG LYS 31 2.961 6.666 -3.701 1.00 0.21 ATOM 474 HG1 LYS 31 3.538 5.761 -3.817 1.00 0.61 ATOM 475 HG2 LYS 31 3.538 7.387 -3.141 1.00 0.61 ATOM 476 CD LYS 31 2.612 7.238 -5.078 1.00 0.67 ATOM 477 HD1 LYS 31 1.841 7.987 -4.974 1.00 1.37 ATOM 478 HD2 LYS 31 2.251 6.447 -5.717 1.00 1.39 ATOM 479 CE LYS 31 3.860 7.869 -5.699 1.00 1.32 ATOM 480 HE1 LYS 31 4.585 7.100 -5.917 1.00 1.96 ATOM 481 HE2 LYS 31 4.292 8.576 -5.006 1.00 1.75 ATOM 482 NZ LYS 31 3.508 8.579 -6.961 1.00 2.07 ATOM 483 HZ1 LYS 31 2.535 8.941 -6.895 1.00 2.56 ATOM 484 HZ2 LYS 31 3.579 7.920 -7.761 1.00 2.40 ATOM 485 HZ3 LYS 31 4.164 9.373 -7.106 1.00 2.56 ATOM 486 C LYS 31 2.573 6.905 -0.693 1.00 0.13 ATOM 487 O LYS 31 3.770 6.991 -0.504 1.00 0.16 ATOM 488 N GLN 32 1.707 7.730 -0.171 1.00 0.13 ATOM 489 HN GLN 32 0.750 7.628 -0.357 1.00 0.15 ATOM 490 CA GLN 32 2.188 8.829 0.712 1.00 0.16 ATOM 491 HA GLN 32 2.846 9.474 0.154 1.00 0.17 ATOM 492 CB GLN 32 0.986 9.634 1.209 1.00 0.19 ATOM 493 HB1 GLN 32 0.394 9.028 1.879 1.00 0.21 ATOM 494 HB2 GLN 32 0.376 9.932 0.369 1.00 0.29 ATOM 495 CG GLN 32 1.486 10.880 1.947 1.00 0.28 ATOM 496 HG1 GLN 32 1.970 11.548 1.249 1.00 0.86 ATOM 497 HG2 GLN 32 2.190 10.595 2.713 1.00 0.85 ATOM 498 CD GLN 32 0.299 11.597 2.592 1.00 1.02 ATOM 499 OE1 GLN 32 -0.814 11.109 2.584 1.00 1.84 ATOM 500 NE2 GLN 32 0.491 12.754 3.162 1.00 1.77 ATOM 501 HE21 GLN 32 1.387 13.153 3.171 1.00 2.16 ATOM 502 HE22 GLN 32 -0.260 13.225 3.579 1.00 2.33 ATOM 503 C GLN 32 2.944 8.235 1.903 1.00 0.16 ATOM 504 O GLN 32 3.925 8.788 2.359 1.00 0.19 ATOM 505 N TYR 33 2.466 7.116 2.380 1.00 0.14 ATOM 506 HN TYR 33 1.665 6.712 1.985 1.00 0.14 ATOM 507 CA TYR 33 3.147 6.462 3.535 1.00 0.15 ATOM 508 HA TYR 33 3.298 7.183 4.318 1.00 0.17 ATOM 509 CB TYR 33 2.272 5.320 4.055 1.00 0.17 ATOM 510 HB1 TYR 33 2.082 4.615 3.263 1.00 0.18 ATOM 511 HB2 TYR 33 1.333 5.711 4.418 1.00 0.18 ATOM 512 CG TYR 33 3.001 4.607 5.193 1.00 0.19 ATOM 513 CD1 TYR 33 3.969 3.664 4.917 1.00 0.22 ATOM 514 HD1 TYR 33 4.211 3.430 3.891 1.00 0.22 ATOM 515 CD2 TYR 33 2.703 4.895 6.510 1.00 0.21 ATOM 516 HD2 TYR 33 1.949 5.631 6.741 1.00 0.22 ATOM 517 CE1 TYR 33 4.630 3.018 5.940 1.00 0.25 ATOM 518 HE1 TYR 33 5.385 2.282 5.707 1.00 0.28 ATOM 519 CE2 TYR 33 3.366 4.248 7.535 1.00 0.24 ATOM 520 HE2 TYR 33 3.124 4.481 8.560 1.00 0.27 ATOM 521 CZ TYR 33 4.334 3.304 7.256 1.00 0.26 ATOM 522 OH TYR 33 4.996 2.656 8.280 1.00 0.30 ATOM 523 HH TYR 33 4.790 3.110 9.100 1.00 0.99 ATOM 524 C TYR 33 4.501 5.903 3.088 1.00 0.16 ATOM 525 O TYR 33 5.533 6.255 3.627 1.00 0.19 ATOM 526 N ALA 34 4.464 5.042 2.112 1.00 0.15 ATOM 527 HN ALA 34 3.607 4.785 1.716 1.00 0.16 ATOM 528 CA ALA 34 5.735 4.444 1.604 1.00 0.18 ATOM 529 HA ALA 34 6.112 3.738 2.324 1.00 0.20 ATOM 530 CB ALA 34 5.453 3.721 0.288 1.00 0.20 ATOM 531 HB1 ALA 34 6.175 4.022 -0.456 1.00 1.03 ATOM 532 HB2 ALA 34 4.460 3.969 -0.059 1.00 1.01 ATOM 533 HB3 ALA 34 5.519 2.654 0.438 1.00 1.03 ATOM 534 C ALA 34 6.780 5.540 1.369 1.00 0.20 ATOM 535 O ALA 34 7.952 5.348 1.625 1.00 0.25 ATOM 536 N ASN 35 6.334 6.666 0.881 1.00 0.20 ATOM 537 HN ASN 35 5.379 6.779 0.689 1.00 0.20 ATOM 538 CA ASN 35 7.291 7.781 0.621 1.00 0.25 ATOM 539 HA ASN 35 7.995 7.478 -0.136 1.00 0.27 ATOM 540 CB ASN 35 6.518 9.004 0.129 1.00 0.29 ATOM 541 HB1 ASN 35 5.969 9.444 0.949 1.00 0.32 ATOM 542 HB2 ASN 35 5.826 8.712 -0.646 1.00 0.32 ATOM 543 CG ASN 35 7.502 10.032 -0.432 1.00 0.48 ATOM 544 OD1 ASN 35 8.563 9.691 -0.913 1.00 1.11 ATOM 545 ND2 ASN 35 7.189 11.298 -0.391 1.00 1.23 ATOM 546 HD21 ASN 35 6.332 11.579 -0.004 1.00 1.97 ATOM 547 HD22 ASN 35 7.808 11.968 -0.746 1.00 1.33 ATOM 548 C ASN 35 8.049 8.138 1.902 1.00 0.26 ATOM 549 O ASN 35 9.237 8.397 1.873 1.00 0.33 ATOM 550 N ASP 36 7.346 8.145 3.003 1.00 0.26 ATOM 551 HN ASP 36 6.390 7.931 2.980 1.00 0.27 ATOM 552 CA ASP 36 8.013 8.481 4.295 1.00 0.30 ATOM 553 HA ASP 36 8.525 9.424 4.198 1.00 0.33 ATOM 554 CB ASP 36 6.954 8.593 5.390 1.00 0.38 ATOM 555 HB1 ASP 36 7.419 8.492 6.360 1.00 0.48 ATOM 556 HB2 ASP 36 6.215 7.815 5.266 1.00 0.35 ATOM 557 CG ASP 36 6.272 9.959 5.297 1.00 0.58 ATOM 558 OD1 ASP 36 6.480 10.600 4.279 1.00 1.29 ATOM 559 OD2 ASP 36 5.580 10.285 6.247 1.00 1.19 ATOM 560 C ASP 36 9.023 7.390 4.666 1.00 0.32 ATOM 561 O ASP 36 9.616 7.427 5.726 1.00 0.45 ATOM 562 N ASN 37 9.190 6.441 3.779 1.00 0.33 ATOM 563 HN ASN 37 8.682 6.458 2.939 1.00 0.38 ATOM 564 CA ASN 37 10.155 5.328 4.045 1.00 0.40 ATOM 565 HA ASN 37 10.699 5.529 4.952 1.00 0.46 ATOM 566 CB ASN 37 9.380 4.022 4.200 1.00 0.43 ATOM 567 HB1 ASN 37 10.066 3.187 4.208 1.00 0.50 ATOM 568 HB2 ASN 37 8.688 3.906 3.378 1.00 0.45 ATOM 569 CG ASN 37 8.600 4.049 5.516 1.00 0.48 ATOM 570 OD1 ASN 37 9.033 3.512 6.518 1.00 0.64 ATOM 571 ND2 ASN 37 7.450 4.662 5.558 1.00 0.59 ATOM 572 HD21 ASN 37 7.097 5.097 4.754 1.00 0.74 ATOM 573 HD22 ASN 37 6.938 4.688 6.394 1.00 0.66 ATOM 574 C ASN 37 11.144 5.201 2.881 1.00 0.42 ATOM 575 O ASN 37 12.267 4.772 3.062 1.00 0.59 ATOM 576 N GLY 38 10.703 5.577 1.710 1.00 0.32 ATOM 577 HN GLY 38 9.787 5.914 1.613 1.00 0.32 ATOM 578 CA GLY 38 11.601 5.491 0.523 1.00 0.38 ATOM 579 HA1 GLY 38 12.629 5.478 0.852 1.00 0.44 ATOM 580 HA2 GLY 38 11.442 6.353 -0.108 1.00 0.41 ATOM 581 C GLY 38 11.312 4.220 -0.281 1.00 0.39 ATOM 582 O GLY 38 12.215 3.608 -0.818 1.00 0.72 ATOM 583 N VAL 39 10.054 3.855 -0.345 1.00 0.24 ATOM 584 HN VAL 39 9.366 4.384 0.107 1.00 0.44 ATOM 585 CA VAL 39 9.672 2.625 -1.112 1.00 0.22 ATOM 586 HA VAL 39 10.555 2.155 -1.509 1.00 0.23 ATOM 587 CB VAL 39 8.961 1.651 -0.174 1.00 0.23 ATOM 588 HB VAL 39 8.052 2.101 0.199 1.00 0.27 ATOM 589 CG1 VAL 39 8.627 0.369 -0.940 1.00 0.26 ATOM 590 HG11 VAL 39 9.518 -0.013 -1.417 1.00 1.06 ATOM 591 HG12 VAL 39 7.882 0.579 -1.694 1.00 1.02 ATOM 592 HG13 VAL 39 8.242 -0.374 -0.258 1.00 1.04 ATOM 593 CG2 VAL 39 9.887 1.313 0.996 1.00 0.32 ATOM 594 HG21 VAL 39 9.955 2.159 1.664 1.00 1.04 ATOM 595 HG22 VAL 39 10.873 1.075 0.624 1.00 1.10 ATOM 596 HG23 VAL 39 9.498 0.464 1.537 1.00 1.04 ATOM 597 C VAL 39 8.735 2.995 -2.266 1.00 0.25 ATOM 598 O VAL 39 7.530 3.003 -2.110 1.00 0.40 ATOM 599 N ASP 40 9.314 3.293 -3.403 1.00 0.27 ATOM 600 HN ASP 40 10.291 3.271 -3.477 1.00 0.38 ATOM 601 CA ASP 40 8.480 3.669 -4.587 1.00 0.29 ATOM 602 HA ASP 40 7.451 3.415 -4.400 1.00 0.31 ATOM 603 CB ASP 40 8.594 5.174 -4.821 1.00 0.39 ATOM 604 HB1 ASP 40 8.145 5.432 -5.769 1.00 0.41 ATOM 605 HB2 ASP 40 9.634 5.465 -4.829 1.00 0.56 ATOM 606 CG ASP 40 7.869 5.920 -3.699 1.00 0.66 ATOM 607 OD1 ASP 40 7.934 7.138 -3.729 1.00 1.21 ATOM 608 OD2 ASP 40 7.291 5.230 -2.875 1.00 1.33 ATOM 609 C ASP 40 8.966 2.923 -5.835 1.00 0.26 ATOM 610 O ASP 40 10.132 2.968 -6.174 1.00 0.36 ATOM 611 N GLY 41 8.060 2.250 -6.489 1.00 0.20 ATOM 612 HN GLY 41 7.131 2.239 -6.176 1.00 0.23 ATOM 613 CA GLY 41 8.449 1.498 -7.716 1.00 0.22 ATOM 614 HA1 GLY 41 9.152 0.721 -7.451 1.00 0.26 ATOM 615 HA2 GLY 41 8.912 2.175 -8.419 1.00 0.29 ATOM 616 C GLY 41 7.216 0.864 -8.362 1.00 0.18 ATOM 617 O GLY 41 6.495 1.512 -9.095 1.00 0.26 ATOM 618 N GLU 42 7.001 -0.392 -8.074 1.00 0.13 ATOM 619 HN GLU 42 7.610 -0.873 -7.474 1.00 0.19 ATOM 620 CA GLU 42 5.817 -1.093 -8.656 1.00 0.15 ATOM 621 HA GLU 42 5.446 -0.540 -9.502 1.00 0.17 ATOM 622 CB GLU 42 6.235 -2.484 -9.104 1.00 0.21 ATOM 623 HB1 GLU 42 5.503 -2.881 -9.793 1.00 0.35 ATOM 624 HB2 GLU 42 6.298 -3.130 -8.244 1.00 0.32 ATOM 625 CG GLU 42 7.599 -2.405 -9.791 1.00 0.31 ATOM 626 HG1 GLU 42 8.385 -2.502 -9.058 1.00 1.01 ATOM 627 HG2 GLU 42 7.699 -1.456 -10.298 1.00 0.85 ATOM 628 CD GLU 42 7.717 -3.537 -10.813 1.00 1.28 ATOM 629 OE1 GLU 42 7.332 -4.637 -10.450 1.00 1.98 ATOM 630 OE2 GLU 42 8.187 -3.239 -11.899 1.00 2.07 ATOM 631 C GLU 42 4.720 -1.210 -7.601 1.00 0.14 ATOM 632 O GLU 42 4.996 -1.524 -6.461 1.00 0.18 ATOM 633 N TRP 43 3.501 -0.969 -8.009 1.00 0.13 ATOM 634 HN TRP 43 3.332 -0.738 -8.946 1.00 0.15 ATOM 635 CA TRP 43 2.365 -1.045 -7.038 1.00 0.11 ATOM 636 HA TRP 43 2.734 -1.333 -6.068 1.00 0.11 ATOM 637 CB TRP 43 1.725 0.335 -6.941 1.00 0.12 ATOM 638 HB1 TRP 43 0.732 0.255 -6.542 1.00 0.12 ATOM 639 HB2 TRP 43 1.682 0.783 -7.922 1.00 0.13 ATOM 640 CG TRP 43 2.594 1.207 -6.033 1.00 0.12 ATOM 641 CD1 TRP 43 3.774 1.689 -6.403 1.00 0.13 ATOM 642 HD1 TRP 43 4.296 1.521 -7.336 1.00 0.15 ATOM 643 CD2 TRP 43 2.312 1.548 -4.779 1.00 0.12 ATOM 644 NE1 TRP 43 4.207 2.345 -5.318 1.00 0.13 ATOM 645 HE1 TRP 43 5.066 2.815 -5.290 1.00 0.14 ATOM 646 CE2 TRP 43 3.348 2.303 -4.247 1.00 0.12 ATOM 647 CE3 TRP 43 1.211 1.257 -3.980 1.00 0.11 ATOM 648 HE3 TRP 43 0.396 0.678 -4.368 1.00 0.11 ATOM 649 CZ2 TRP 43 3.285 2.756 -2.946 1.00 0.12 ATOM 650 HZ2 TRP 43 4.098 3.339 -2.539 1.00 0.13 ATOM 651 CZ3 TRP 43 1.156 1.713 -2.679 1.00 0.11 ATOM 652 HZ3 TRP 43 0.299 1.481 -2.063 1.00 0.11 ATOM 653 CH2 TRP 43 2.190 2.461 -2.163 1.00 0.12 ATOM 654 HH2 TRP 43 2.146 2.808 -1.142 1.00 0.13 ATOM 655 C TRP 43 1.324 -2.064 -7.504 1.00 0.11 ATOM 656 O TRP 43 0.970 -2.104 -8.667 1.00 0.13 ATOM 657 N THR 44 0.860 -2.864 -6.577 1.00 0.10 ATOM 658 HN THR 44 1.189 -2.791 -5.654 1.00 0.10 ATOM 659 CA THR 44 -0.167 -3.897 -6.929 1.00 0.10 ATOM 660 HA THR 44 -0.446 -3.791 -7.962 1.00 0.11 ATOM 661 CB THR 44 0.434 -5.291 -6.713 1.00 0.12 ATOM 662 HB THR 44 -0.314 -6.062 -6.741 1.00 0.21 ATOM 663 OG1 THR 44 1.059 -5.222 -5.437 1.00 0.22 ATOM 664 HG1 THR 44 2.009 -5.250 -5.571 1.00 1.01 ATOM 665 CG2 THR 44 1.565 -5.577 -7.698 1.00 0.22 ATOM 666 HG21 THR 44 1.333 -5.141 -8.659 1.00 1.11 ATOM 667 HG22 THR 44 1.686 -6.644 -7.814 1.00 1.03 ATOM 668 HG23 THR 44 2.486 -5.154 -7.328 1.00 1.01 ATOM 669 C THR 44 -1.417 -3.736 -6.051 1.00 0.11 ATOM 670 O THR 44 -1.392 -3.062 -5.040 1.00 0.22 ATOM 671 N TYR 45 -2.483 -4.363 -6.468 1.00 0.09 ATOM 672 HN TYR 45 -2.445 -4.895 -7.292 1.00 0.18 ATOM 673 CA TYR 45 -3.762 -4.276 -5.696 1.00 0.09 ATOM 674 HA TYR 45 -3.565 -3.915 -4.700 1.00 0.08 ATOM 675 CB TYR 45 -4.701 -3.295 -6.431 1.00 0.10 ATOM 676 HB1 TYR 45 -5.121 -3.779 -7.299 1.00 0.11 ATOM 677 HB2 TYR 45 -4.121 -2.432 -6.751 1.00 0.10 ATOM 678 CG TYR 45 -5.858 -2.799 -5.517 1.00 0.10 ATOM 679 CD1 TYR 45 -6.717 -3.679 -4.864 1.00 0.10 ATOM 680 HD1 TYR 45 -6.622 -4.733 -5.007 1.00 0.11 ATOM 681 CD2 TYR 45 -6.056 -1.444 -5.345 1.00 0.10 ATOM 682 HD2 TYR 45 -5.411 -0.747 -5.846 1.00 0.11 ATOM 683 CE1 TYR 45 -7.733 -3.199 -4.061 1.00 0.11 ATOM 684 HE1 TYR 45 -8.383 -3.893 -3.551 1.00 0.12 ATOM 685 CE2 TYR 45 -7.076 -0.972 -4.545 1.00 0.11 ATOM 686 HE2 TYR 45 -7.224 0.093 -4.437 1.00 0.11 ATOM 687 CZ TYR 45 -7.919 -1.845 -3.897 1.00 0.11 ATOM 688 OH TYR 45 -8.936 -1.372 -3.094 1.00 0.12 ATOM 689 HH TYR 45 -9.088 -0.451 -3.320 1.00 0.90 ATOM 690 C TYR 45 -4.399 -5.669 -5.627 1.00 0.10 ATOM 691 O TYR 45 -4.573 -6.322 -6.638 1.00 0.10 ATOM 692 N ASP 46 -4.731 -6.090 -4.433 1.00 0.10 ATOM 693 HN ASP 46 -4.566 -5.526 -3.649 1.00 0.10 ATOM 694 CA ASP 46 -5.366 -7.437 -4.268 1.00 0.12 ATOM 695 HA ASP 46 -5.273 -7.996 -5.183 1.00 0.16 ATOM 696 CB ASP 46 -4.651 -8.187 -3.146 1.00 0.13 ATOM 697 HB1 ASP 46 -5.016 -7.846 -2.190 1.00 0.11 ATOM 698 HB2 ASP 46 -3.587 -8.010 -3.207 1.00 0.16 ATOM 699 CG ASP 46 -4.923 -9.686 -3.285 1.00 0.17 ATOM 700 OD1 ASP 46 -4.095 -10.433 -2.789 1.00 0.24 ATOM 701 OD2 ASP 46 -5.941 -10.000 -3.878 1.00 0.21 ATOM 702 C ASP 46 -6.852 -7.281 -3.913 1.00 0.13 ATOM 703 O ASP 46 -7.242 -7.435 -2.773 1.00 0.19 ATOM 704 N ASP 47 -7.649 -6.981 -4.900 1.00 0.17 ATOM 705 HN ASP 47 -7.295 -6.868 -5.806 1.00 0.22 ATOM 706 CA ASP 47 -9.109 -6.810 -4.634 1.00 0.20 ATOM 707 HA ASP 47 -9.246 -6.095 -3.840 1.00 0.19 ATOM 708 CB ASP 47 -9.791 -6.294 -5.899 1.00 0.26 ATOM 709 HB1 ASP 47 -9.647 -6.998 -6.705 1.00 0.31 ATOM 710 HB2 ASP 47 -9.369 -5.340 -6.179 1.00 0.28 ATOM 711 CG ASP 47 -11.289 -6.128 -5.634 1.00 0.43 ATOM 712 OD1 ASP 47 -11.598 -5.667 -4.549 1.00 1.16 ATOM 713 OD2 ASP 47 -12.038 -6.471 -6.534 1.00 1.14 ATOM 714 C ASP 47 -9.737 -8.147 -4.225 1.00 0.22 ATOM 715 O ASP 47 -10.926 -8.229 -3.984 1.00 0.31 ATOM 716 N ALA 48 -8.925 -9.166 -4.155 1.00 0.21 ATOM 717 HN ALA 48 -7.973 -9.055 -4.357 1.00 0.24 ATOM 718 CA ALA 48 -9.462 -10.504 -3.768 1.00 0.23 ATOM 719 HA ALA 48 -10.411 -10.661 -4.251 1.00 0.25 ATOM 720 CB ALA 48 -8.482 -11.586 -4.218 1.00 0.29 ATOM 721 HB1 ALA 48 -9.028 -12.441 -4.589 1.00 1.10 ATOM 722 HB2 ALA 48 -7.867 -11.892 -3.385 1.00 1.04 ATOM 723 HB3 ALA 48 -7.850 -11.200 -5.004 1.00 1.02 ATOM 724 C ALA 48 -9.648 -10.586 -2.247 1.00 0.22 ATOM 725 O ALA 48 -10.559 -11.232 -1.768 1.00 0.30 ATOM 726 N THR 49 -8.779 -9.924 -1.525 1.00 0.19 ATOM 727 HN THR 49 -8.064 -9.414 -1.959 1.00 0.21 ATOM 728 CA THR 49 -8.885 -9.951 -0.032 1.00 0.21 ATOM 729 HA THR 49 -9.858 -10.307 0.256 1.00 0.23 ATOM 730 CB THR 49 -7.816 -10.896 0.527 1.00 0.26 ATOM 731 HB THR 49 -7.741 -10.834 1.598 1.00 0.36 ATOM 732 OG1 THR 49 -6.605 -10.487 -0.101 1.00 0.38 ATOM 733 HG1 THR 49 -6.075 -11.270 -0.262 1.00 0.95 ATOM 734 CG2 THR 49 -8.041 -12.334 0.069 1.00 0.42 ATOM 735 HG21 THR 49 -8.099 -12.986 0.929 1.00 1.12 ATOM 736 HG22 THR 49 -7.223 -12.649 -0.561 1.00 1.14 ATOM 737 HG23 THR 49 -8.963 -12.400 -0.488 1.00 1.01 ATOM 738 C THR 49 -8.669 -8.546 0.543 1.00 0.18 ATOM 739 O THR 49 -8.332 -8.391 1.700 1.00 0.20 ATOM 740 N LYS 50 -8.863 -7.553 -0.281 1.00 0.15 ATOM 741 HN LYS 50 -9.124 -7.723 -1.208 1.00 0.15 ATOM 742 CA LYS 50 -8.673 -6.154 0.203 1.00 0.14 ATOM 743 HA LYS 50 -8.752 -5.480 -0.631 1.00 0.14 ATOM 744 CB LYS 50 -9.751 -5.817 1.230 1.00 0.18 ATOM 745 HB1 LYS 50 -9.616 -4.802 1.575 1.00 0.20 ATOM 746 HB2 LYS 50 -9.674 -6.491 2.071 1.00 0.23 ATOM 747 CG LYS 50 -11.129 -5.961 0.582 1.00 0.29 ATOM 748 HG1 LYS 50 -11.299 -6.993 0.314 1.00 0.80 ATOM 749 HG2 LYS 50 -11.176 -5.351 -0.308 1.00 0.71 ATOM 750 CD LYS 50 -12.198 -5.506 1.578 1.00 0.81 ATOM 751 HD1 LYS 50 -12.012 -4.481 1.866 1.00 1.51 ATOM 752 HD2 LYS 50 -12.164 -6.131 2.456 1.00 1.39 ATOM 753 CE LYS 50 -13.574 -5.614 0.921 1.00 1.46 ATOM 754 HE1 LYS 50 -13.468 -6.004 -0.079 1.00 1.98 ATOM 755 HE2 LYS 50 -14.030 -4.636 0.871 1.00 2.02 ATOM 756 NZ LYS 50 -14.455 -6.522 1.707 1.00 2.16 ATOM 757 HZ1 LYS 50 -14.412 -6.262 2.713 1.00 2.54 ATOM 758 HZ2 LYS 50 -15.435 -6.432 1.368 1.00 2.63 ATOM 759 HZ3 LYS 50 -14.136 -7.504 1.588 1.00 2.55 ATOM 760 C LYS 50 -7.292 -6.011 0.844 1.00 0.13 ATOM 761 O LYS 50 -7.177 -5.682 2.009 1.00 0.16 ATOM 762 N THR 51 -6.281 -6.263 0.065 1.00 0.11 ATOM 763 HN THR 51 -6.434 -6.522 -0.869 1.00 0.12 ATOM 764 CA THR 51 -4.889 -6.162 0.598 1.00 0.11 ATOM 765 HA THR 51 -4.890 -5.593 1.512 1.00 0.12 ATOM 766 CB THR 51 -4.384 -7.592 0.882 1.00 0.13 ATOM 767 HB THR 51 -4.553 -8.249 0.050 1.00 0.25 ATOM 768 OG1 THR 51 -5.130 -8.012 2.018 1.00 0.28 ATOM 769 HG1 THR 51 -4.617 -7.807 2.803 1.00 0.93 ATOM 770 CG2 THR 51 -2.920 -7.636 1.332 1.00 0.23 ATOM 771 HG21 THR 51 -2.867 -7.958 2.362 1.00 1.01 ATOM 772 HG22 THR 51 -2.472 -6.666 1.243 1.00 1.05 ATOM 773 HG23 THR 51 -2.376 -8.335 0.716 1.00 1.04 ATOM 774 C THR 51 -3.986 -5.468 -0.440 1.00 0.09 ATOM 775 O THR 51 -3.756 -5.993 -1.510 1.00 0.09 ATOM 776 N PHE 52 -3.492 -4.302 -0.099 1.00 0.07 ATOM 777 HN PHE 52 -3.678 -3.914 0.782 1.00 0.07 ATOM 778 CA PHE 52 -2.612 -3.587 -1.056 1.00 0.07 ATOM 779 HA PHE 52 -3.012 -3.678 -2.047 1.00 0.07 ATOM 780 CB PHE 52 -2.538 -2.118 -0.675 1.00 0.07 ATOM 781 HB1 PHE 52 -1.506 -1.813 -0.607 1.00 0.08 ATOM 782 HB2 PHE 52 -3.018 -1.964 0.280 1.00 0.07 ATOM 783 CG PHE 52 -3.244 -1.271 -1.736 1.00 0.07 ATOM 784 CD1 PHE 52 -2.576 -0.848 -2.875 1.00 0.08 ATOM 785 HD1 PHE 52 -1.538 -1.112 -3.020 1.00 0.08 ATOM 786 CD2 PHE 52 -4.560 -0.919 -1.568 1.00 0.08 ATOM 787 HD2 PHE 52 -5.098 -1.292 -0.727 1.00 0.08 ATOM 788 CE1 PHE 52 -3.231 -0.077 -3.819 1.00 0.09 ATOM 789 HE1 PHE 52 -2.729 0.202 -4.734 1.00 0.10 ATOM 790 CE2 PHE 52 -5.206 -0.146 -2.498 1.00 0.09 ATOM 791 HE2 PHE 52 -6.236 0.133 -2.339 1.00 0.10 ATOM 792 CZ PHE 52 -4.543 0.280 -3.621 1.00 0.09 ATOM 793 HZ PHE 52 -5.040 0.925 -4.329 1.00 0.11 ATOM 794 C PHE 52 -1.210 -4.186 -0.984 1.00 0.07 ATOM 795 O PHE 52 -0.873 -4.856 -0.027 1.00 0.09 ATOM 796 N THR 53 -0.418 -3.943 -1.981 1.00 0.07 ATOM 797 HN THR 53 -0.725 -3.417 -2.748 1.00 0.08 ATOM 798 CA THR 53 0.960 -4.492 -1.948 1.00 0.08 ATOM 799 HA THR 53 1.348 -4.420 -0.946 1.00 0.09 ATOM 800 CB THR 53 0.918 -5.962 -2.364 1.00 0.10 ATOM 801 HB THR 53 0.488 -6.091 -3.339 1.00 0.11 ATOM 802 OG1 THR 53 0.129 -6.597 -1.363 1.00 0.14 ATOM 803 HG1 THR 53 -0.525 -7.145 -1.804 1.00 0.81 ATOM 804 CG2 THR 53 2.295 -6.619 -2.267 1.00 0.12 ATOM 805 HG21 THR 53 2.527 -7.118 -3.196 1.00 1.03 ATOM 806 HG22 THR 53 2.297 -7.341 -1.465 1.00 1.02 ATOM 807 HG23 THR 53 3.046 -5.868 -2.070 1.00 1.00 ATOM 808 C THR 53 1.862 -3.707 -2.896 1.00 0.09 ATOM 809 O THR 53 1.480 -3.394 -4.002 1.00 0.13 ATOM 810 N VAL 54 3.040 -3.402 -2.431 1.00 0.09 ATOM 811 HN VAL 54 3.299 -3.676 -1.524 1.00 0.13 ATOM 812 CA VAL 54 3.999 -2.641 -3.279 1.00 0.10 ATOM 813 HA VAL 54 3.680 -2.674 -4.311 1.00 0.10 ATOM 814 CB VAL 54 4.040 -1.187 -2.798 1.00 0.10 ATOM 815 HB VAL 54 3.035 -0.795 -2.741 1.00 0.11 ATOM 816 CG1 VAL 54 4.685 -1.143 -1.422 1.00 0.12 ATOM 817 HG11 VAL 54 5.756 -1.253 -1.518 1.00 1.01 ATOM 818 HG12 VAL 54 4.298 -1.947 -0.819 1.00 1.02 ATOM 819 HG13 VAL 54 4.464 -0.202 -0.946 1.00 1.02 ATOM 820 CG2 VAL 54 4.870 -0.339 -3.763 1.00 0.12 ATOM 821 HG21 VAL 54 4.318 -0.180 -4.672 1.00 1.01 ATOM 822 HG22 VAL 54 5.795 -0.839 -3.992 1.00 1.02 ATOM 823 HG23 VAL 54 5.090 0.616 -3.309 1.00 1.02 ATOM 824 C VAL 54 5.385 -3.272 -3.142 1.00 0.11 ATOM 825 O VAL 54 5.709 -3.833 -2.113 1.00 0.11 ATOM 826 N THR 55 6.170 -3.174 -4.172 1.00 0.12 ATOM 827 HN THR 55 5.870 -2.701 -4.977 1.00 0.12 ATOM 828 CA THR 55 7.534 -3.776 -4.109 1.00 0.14 ATOM 829 HA THR 55 7.839 -3.868 -3.075 1.00 0.14 ATOM 830 CB THR 55 7.490 -5.167 -4.742 1.00 0.18 ATOM 831 HB THR 55 7.231 -5.128 -5.785 1.00 0.20 ATOM 832 OG1 THR 55 6.509 -5.876 -3.992 1.00 0.29 ATOM 833 HG1 THR 55 5.725 -5.969 -4.538 1.00 0.88 ATOM 834 CG2 THR 55 8.793 -5.928 -4.522 1.00 0.21 ATOM 835 HG21 THR 55 9.395 -5.421 -3.780 1.00 1.03 ATOM 836 HG22 THR 55 9.343 -5.979 -5.446 1.00 1.05 ATOM 837 HG23 THR 55 8.577 -6.928 -4.181 1.00 1.00 ATOM 838 C THR 55 8.542 -2.902 -4.867 1.00 0.14 ATOM 839 O THR 55 8.412 -2.690 -6.057 1.00 0.18 ATOM 840 N GLU 56 9.527 -2.414 -4.161 1.00 0.13 ATOM 841 HN GLU 56 9.590 -2.607 -3.202 1.00 0.14 ATOM 842 CA GLU 56 10.556 -1.553 -4.826 1.00 0.15 ATOM 843 HA GLU 56 10.068 -0.745 -5.328 1.00 0.17 ATOM 844 CB GLU 56 11.523 -1.014 -3.746 1.00 0.18 ATOM 845 HB1 GLU 56 12.457 -1.554 -3.805 1.00 0.20 ATOM 846 HB2 GLU 56 11.093 -1.178 -2.772 1.00 0.18 ATOM 847 CG GLU 56 11.803 0.499 -3.928 1.00 0.22 ATOM 848 HG1 GLU 56 12.019 0.940 -2.966 1.00 0.82 ATOM 849 HG2 GLU 56 10.951 1.002 -4.355 1.00 0.86 ATOM 850 CD GLU 56 13.017 0.687 -4.841 1.00 1.20 ATOM 851 OE1 GLU 56 12.854 0.428 -6.021 1.00 1.84 ATOM 852 OE2 GLU 56 14.040 1.082 -4.304 1.00 1.95 ATOM 853 C GLU 56 11.341 -2.385 -5.849 1.00 0.18 ATOM 854 OT1 GLU 56 12.267 -1.825 -6.408 1.00 1.12 ATOM 855 OT2 GLU 56 10.965 -3.536 -6.012 1.00 1.10 END noe {====>} nres=3000 {*Estimate greater than the actual number of NOEs.*} class all {====>} set message=off echo=off end ! CaH(i)-NH(j) long range assign (resid 2 and name HA )(resid 18 and name HN ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 18 and name HN ) 4.0 2.2 1.0 assign (resid 5 and name HA )(resid 52 and name HN ) 2.5 0.7 0.2 assign (resid 6 and name HA )(resid 16 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HA )(resid 14 and name HN ) 4.0 2.2 1.0 assign (resid 13 and name HA )(resid 7 and name HN ) 4.0 2.2 1.0 assign (resid 13 and name HA )(resid 9 and name HN ) 2.5 0.7 0.2 assign (resid 15 and name HA )(resid 7 and name HN ) 2.5 0.7 0.4 assign (resid 17 and name HA )(resid 5 and name HN ) 2.5 0.7 0.4 assign (resid 43 and name HA )(resid 55 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HA )(resid 46 and name HN ) 3.0 1.2 0.5 assign (resid 53 and name HA )(resid 6 and name HN ) 2.5 0.7 0.4 assign (resid 54 and name HA )(resid 44 and name HN ) 2.5 0.7 0.2 assign (resid 56 and name HA )(resid 42 and name HN ) 3.0 1.2 0.5 !Long range NH(i)-NH(j) assign (resid 3 and name HN )(resid 18 and name HN ) 3.0 1.2 0.5 assign (resid 6 and name HN )(resid 54 and name HN ) 4.0 2.2 1.0 assign (resid 7 and name HN )(resid 14 and name HN ) 3.0 1.2 0.5 assign (resid 8 and name HN )(resid 54 and name HN ) 3.0 1.2 0.5 assign (resid 16 and name HN )(resid 5 and name HN ) 3.0 1.2 0.5 assign (resid 42 and name HN )(resid 55 and name HN ) 3.0 1.2 0.5 assign (resid 44 and name HN )(resid 53 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HN )(resid 4 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HN )(resid 6 and name HN ) 4.0 2.2 1.0 !long range CaH(i)-CaH(j) assign (resid 4 and name HA )(resid 17 and name HA ) 2.5 0.7 0.2 assign (resid 15 and name HA )(resid 6 and name HA ) 2.5 0.7 0.2 assign (resid 19 and name HA )(resid 2 and name HA ) 2.5 0.7 0.2 assign (resid 43 and name HA )(resid 54 and name HA ) 2.5 0.7 0.2 assign (resid 51 and name HA )(resid 5 and name HA ) 4.0 2.2 2.0 assign (resid 52 and name HA )(resid 45 and name HA ) 2.5 0.7 0.2 assign (resid 53 and name HA )(resid 5 and name HA ) 4.0 2.2 2.0 assign (resid 53 and name HA )(resid 7 and name HA ) 4.0 2.2 1.0 assign (resid 56 and name HA )(resid 41 and name HA1 ) 2.5 1.7 1.2 !# !long range CaH(i)-CbH(j) assign (resid 2 and name HA )(resid 19 and name HB# ) 4.0 3.2 2.0 !# assign (resid 3 and name HA )(resid 50 and name HB1 ) 4.0 2.2 1.0 assign (resid 3 and name HA )(resid 50 and name HB2 ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 17 and name HB ) 3.0 1.2 0.3 assign (resid 5 and name HA )(resid 52 and name HB1 ) 3.0 1.2 0.3 assign (resid 5 and name HA )(resid 52 and name HB2 ) 3.0 1.2 0.3 assign (resid 13 and name HA )(resid 7 and name HB1 ) 4.0 2.2 1.0 assign (resid 17 and name HA )(resid 2 and name HB ) 4.0 2.2 2.0 assign (resid 17 and name HA )(resid 4 and name HB1 ) 4.0 2.2 2.0 assign (resid 17 and name HA )(resid 4 and name HB2 ) 4.0 2.2 1.0 assign (resid 26 and name HA )(resid 20 and name HB# ) 3.0 2.7 1.8 !# assign (resid 40 and name HA )(resid 34 and name HB# ) 4.0 3.7 3.5 !# assign (resid 55 and name HA )(resid 8 and name HB1 ) 2.5 0.7 0.2 assign (resid 55 and name HA )(resid 8 and name HB2 ) 2.5 0.7 0.2 assign (resid 54 and name HA )(resid 43 and name HB1 ) 4.0 2.2 1.0 assign (resid 43 and name HA )(resid 54 and name HB ) 4.0 2.2 1.0 assign (resid 51 and name HA )(resid 4 and name HB2 ) 3.0 1.2 0.3 assign (resid 51 and name HA )(resid 4 and name HB1 ) 4.0 2.2 1.0 assign (resid 52 and name HA )(resid 3 and name HB2 ) 4.0 2.2 1.0 !Cbh(i)-CbH(j) assign (resid 3 and name HB1 )(resid 46 and name HB1 ) 4.0 2.2 2.0 assign (resid 26 and name HB# )(resid 3 and name HB2 ) 3.0 2.7 1.8 ! assign (resid 26 and name HB# )(resid 20 and name HB# ) 2.5 3.7 3.2 ! !# assign (resid 34 and name HB# )(resid 54 and name HB ) 4.0 3.7 2.5 ! assign (resid 54 and name HB )(resid 8 and name HN ) 4.0 2.2 2.0 assign (resid 55 and name HB )(resid 42 and name HB1 ) 4.0 2.2 1.0 assign (resid 55 and name HB )(resid 42 and name HB2 ) 3.0 1.2 0.3 !long range Thr CbH(i)-NH(j) assign (resid 17 and name HB )(resid 3 and name HN ) 4.0 2.2 1.0 assign (resid 51 and name HB )(resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 53 and name HB )(resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 55 and name HB )(resid 42 and name HN ) 4.0 2.2 1.0 !long range CbH(i)-NH(j) assign (resid 3 and name HB2 )(resid 18 and name HN ) 4.0 2.2 2.0 assign (resid 5 and name HB1 )(resid 16 and name HN ) 3.0 1.2 0.5 assign (resid 5 and name HB2 )(resid 16 and name HN ) 4.0 2.2 2.0 assign (resid 5 and name HB1 )(resid 15 and name HN ) 4.0 2.2 2.0 assign (resid 15 and name HB# )(resid 7 and name HN ) 4.0 3.2 2.0 ! assign (resid 39 and name HB )(resid 56 and name HN ) 4.0 2.2 2.0 assign (resid 54 and name HB )(resid 8 and name HN ) 4.0 2.2 2.0 assign (resid 56 and name HB1 )(resid 10 and name HN ) 2.5 0.7 0.4 assign (resid 56 and name HB2 )(resid 10 and name HN ) 2.5 0.7 0.4 !other long range assign (resid 5 and name HD2# )(resid 16 and name HG2# ) 3.0 4.2 3.3 ! !# assign (resid 5 and name HD2# )(resid 30 and name HA ) 3.0 2.7 1.8 ! assign (resid 5 and name HD1# )(resid 30 and name HB2 ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 30 and name HB2 ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 30 and name HB1 ) 3.0 2.7 1.8 ! assign (resid 5 and name HD1# )(resid 30 and name HB1 ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 33 and name HB# ) 4.0 4.7 3.5 ! !# assign (resid 5 and name HD2# )(resid 34 and name HA ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 34 and name HN ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 34 and name HB# ) 3.0 4.2 3.3 ! !# assign (resid 5 and name HD1# )(resid 34 and name HB# ) 4.0 5.2 4.0 ! !# assign (resid 5 and name HD1# )(resid 52 and name HN ) 4.0 3.7 2.5 ! assign (resid 5 and name HD1# )(resid 54 and name HN ) 2.5 2.2 1.9 ! assign (resid 5 and name HD1# )(resid 15 and name HA ) 4.0 3.7 2.5 ! assign (resid 5 and name HD1# )(resid 53 and name HA ) 3.0 2.7 1.8 ! assign (resid 5 and name HD1# )(resid 54 and name HG1# ) 4.0 5.2 4.0 ! !# assign (resid 5 and name HD1# )(resid 54 and name HG2# ) 4.0 5.2 4.0 ! !# assign (resid 5 and name HD1# )(resid 54 and name HB ) 4.0 3.7 2.5 ! assign (resid 5 and name HG )(resid 15 and name HA ) 4.0 2.2 1.0 assign (resid 6 and name HG2# )(resid 14 and name HN ) 4.0 3.7 2.5 ! assign (resid 6 and name HD# )(resid 15 and name HB# ) 3.0 3.7 2.8 ! !# assign (resid 7 and name HD1# )(resid 15 and name HA ) 3.0 2.7 1.8 ! assign (resid 7 and name HD1# )(resid 16 and name HG2# ) 3.0 4.2 3.3 ! !# assign (resid 7 and name HD# )(resid 34 and name HN ) 4.0 4.6 3.4 ! assign (resid 7 and name HD1# )(resid 34 and name HA ) 4.0 3.7 2.5 ! assign (resid 7 and name HD2# )(resid 34 and name HA ) 4.0 3.7 2.5 ! assign (resid 7 and name HD* )(resid 15 and name HG1 ) 4.0 5.6 5.4 ! !# assign (resid 7 and name HD1# )(resid 15 and name HG2 ) 4.0 4.7 4.5 ! !# assign (resid 7 and name HD2# )(resid 34 and name HB# ) 3.0 4.2 3.3 ! !# assign (resid 7 and name HD2# )(resid 54 and name HB ) 4.0 3.7 2.5 ! assign (resid 7 and name HD2# )(resid 39 and name HB ) 4.0 3.7 2.5 ! assign (resid 12 and name HD2# )(resid 37 and name HB1 ) 2.5 2.2 1.7 ! assign (resid 12 and name HD1# )(resid 37 and name HB2 ) 4.0 3.7 3.5 ! assign (resid 12 and name HD2# )(resid 37 and name HB2 ) 3.0 2.7 1.8 ! assign (resid 12 and name HD1# )(resid 37 and name HB1 ) 4.0 3.7 3.5 ! assign (resid 56 and name HG# )(resid 10 and name HN ) 4.0 3.2 2.0 ! !long range Val CbH(i)-NH(j) !assign (resid 54 and name hb) (resid 45 and name hn) 2.5 0.7 0.4 assign (resid 39 and name HG1# )(resid 9 and name HN ) 3.0 2.7 2.0 ! assign (resid 39 and name HG2# )(resid 9 and name HN ) 4.0 3.7 3.5 ! assign (resid 39 and name HG1# )(resid 8 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 10 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG2# )(resid 10 and name HN ) 4.0 3.7 3.5 ! assign (resid 39 and name HG2# )(resid 12 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 12 and name HN ) 4.0 3.7 3.5 ! assign (resid 39 and name HG1# )(resid 54 and name HA ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 56 and name HA ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 56 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 56 and name HG# ) 3.0 3.7 2.8 ! !# assign (resid 39 and name HG1# )(resid 56 and name HB# ) 4.0 4.7 3.5 ! !# !long range Val hg assign (resid 39 and name HG1# )(resid 54 and name HG1# ) 2.5 3.7 3.2 ! !# assign (resid 39 and name HG1# )(resid 54 and name HG2# ) 2.5 3.7 3.2 ! !# assign (resid 39 and name HG1# )(resid 54 and name HB ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 34 and name HB# ) 4.0 5.2 4.0 ! !# assign (resid 39 and name HG2# )(resid 34 and name HB# ) 4.0 5.2 5.0 ! !# assign (resid 39 and name HG1# )(resid 7 and name HA ) 4.0 3.7 2.5 ! assign (resid 54 and name HG1# )(resid 5 and name HB2 ) 4.0 3.7 3.5 ! assign (resid 54 and name HG1# )(resid 7 and name HD2# ) 2.5 3.7 3.2 ! !# assign (resid 54 and name HG2# )(resid 7 and name HD2# ) 4.0 5.2 4.0 ! !# assign (resid 54 and name HG1# )(resid 7 and name HG ) 3.0 2.7 1.8 ! assign (resid 54 and name HG2# )(resid 7 and name HB1 ) 4.0 3.7 3.5 ! assign (resid 54 and name HG1# )(resid 8 and name HN ) 2.5 2.2 1.7 ! assign (resid 54 and name HG1# )(resid 34 and name HB# ) 3.0 4.2 3.3 ! !# assign (resid 54 and name HG2# )(resid 34 and name HB# ) 4.0 5.2 4.0 ! !# assign (resid 54 and name HG1# )(resid 39 and name HB ) 4.0 3.7 3.5 ! assign (resid 54 and name HG2# )(resid 40 and name HA ) 4.0 3.7 2.5 ! assign (resid 54 and name HG2# )(resid 41 and name HN ) 2.5 2.2 1.9 ! assign (resid 54 and name HG1# )(resid 41 and name HN ) 4.0 3.7 2.5 ! assign (resid 54 and name HG2# )(resid 41 and name HA1 ) 4.0 4.7 3.5 ! !# assign (resid 54 and name HG2# )(resid 41 and name HA2 ) 4.0 4.7 4.5 ! !# assign (resid 54 and name HG2# )(resid 42 and name HN ) 4.0 3.7 2.5 ! assign (resid 54 and name HG2# )(resid 43 and name HA ) 3.0 2.7 1.8 ! !long range Thr hg2# assign (resid 2 and name HG2# )(resid 18 and name HN ) 2.5 2.2 1.9 ! assign (resid 2 and name HG2# )(resid 17 and name HA ) 4.0 3.7 2.5 ! assign (resid 2 and name HG2# )(resid 19 and name HG# ) 4.0 4.7 3.5 ! !# assign (resid 16 and name HG2# )(resid 5 and name HN ) 3.0 2.7 2.0 ! assign (resid 16 and name HG2# )(resid 5 and name HB2 ) 3.0 2.7 1.8 ! assign (resid 16 and name HG2# )(resid 33 and name HB# ) 4.0 4.7 3.5 ! !# assign (resid 17 and name HG2# )(resid 4 and name HA ) 3.0 2.7 1.8 ! assign (resid 17 and name HG2# )(resid 4 and name HN ) 4.0 3.7 3.5 ! assign (resid 18 and name HG2# )(resid 3 and name HN ) 3.0 2.7 2.0 ! assign (resid 18 and name HG2# )(resid 3 and name HB2 ) 4.0 3.7 2.5 ! assign (resid 18 and name HG2# )(resid 26 and name HA ) 3.0 2.7 1.8 ! assign (resid 18 and name HG2# )(resid 29 and name HG1# ) 3.0 4.2 3.3 ! !# assign (resid 18 and name HG2# )(resid 29 and name HG2# ) 4.0 5.2 4.0 ! !# assign (resid 18 and name HG2# )(resid 29 and name HB ) 3.0 2.7 1.8 ! assign (resid 25 and name HB )(resid 28 and name HD# ) 4.0 3.2 2.0 !# assign (resid 25 and name HB )(resid 28 and name HE# ) 4.0 3.2 2.0 !# assign (resid 51 and name HG2# )(resid 4 and name HB1 ) 3.0 2.7 1.8 ! assign (resid 51 and name HG2# )(resid 4 and name HB2 ) 3.0 2.7 1.8 ! assign (resid 51 and name HG2# )(resid 5 and name HA ) 4.0 3.7 2.5 ! assign (resid 51 and name HG2# )(resid 6 and name HG1# ) 4.0 4.7 3.5 ! !# assign (resid 53 and name HG2# )(resid 6 and name HB ) 3.0 2.7 1.8 ! assign (resid 53 and name HG2# )(resid 7 and name HN ) 4.0 3.7 2.5 ! assign (resid 53 and name HG2# )(resid 8 and name HB1 ) 4.0 3.7 2.5 ! assign (resid 53 and name HG2# )(resid 8 and name HB2 ) 4.0 3.7 2.5 ! assign (resid 55 and name HG2# )(resid 8 and name HN ) 3.0 2.7 2.0 ! !Long range aromatics !Tyr-3 assign (resid 3 and name HD1 )(resid 20 and name HB# ) 3.0 2.7 1.8 !# assign (resid 3 and name HE1 )(resid 20 and name HB# ) 3.0 2.7 1.8 !# assign (resid 3 and name HE2 )(resid 23 and name HB# ) 4.0 3.7 2.5 !# assign (resid 3 and name HD1 )(resid 26 and name HB# ) 3.0 2.7 1.8 !# assign (resid 3 and name HD2 )(resid 45 and name HE1 ) 3.0 1.2 0.3 assign (resid 3 and name HE2 )(resid 45 and name HE1 ) 4.0 2.2 1.0 assign (resid 3 and name HD2 )(resid 50 and name HA ) 3.0 1.2 0.3 assign (resid 3 and name HD2 )(resid 50 and name HB2 ) 4.0 2.2 1.0 assign (resid 3 and name HD2 )(resid 50 and name HB1 ) 2.5 0.7 0.2 !Phe-30 assign (resid 30 and name HZ )(resid 3 and name HB1 ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 3 and name HB2 ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 3 and name HB1 ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 3 and name HB2 ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 4 and name HA ) 3.0 1.2 0.3 assign (resid 30 and name HE1 )(resid 4 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 4 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HD1 )(resid 5 and name HB2 ) 3.0 1.2 0.3 assign (resid 30 and name HE1 )(resid 5 and name HB2 ) 3.0 1.2 0.3 assign (resid 30 and name HZ )(resid 5 and name HB2 ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 5 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HE1 )(resid 5 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 5 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HE1 )(resid 16 and name HG2# ) 3.0 2.7 1.8 !# assign (resid 30 and name HZ )(resid 16 and name HG2# ) 4.0 3.7 3.5 !# assign (resid 30 and name HE1 )(resid 16 and name HB ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 17 and name HA ) 3.0 1.2 0.3 assign (resid 30 and name HE1 )(resid 17 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HE2 )(resid 17 and name HA ) 4.0 2.2 1.0 assign (resid 30 and name HZ )(resid 17 and name HB ) 4.0 2.2 2.0 assign (resid 30 and name HE1 )(resid 18 and name HN ) 3.0 1.2 0.5 assign (resid 30 and name HZ )(resid 18 and name HB ) 4.0 2.2 1.0 assign (resid 30 and name HE1 )(resid 18 and name HB ) 3.0 1.2 0.3 assign (resid 30 and name HZ )(resid 18 and name HG2# ) 3.0 2.7 1.8 !# !Tyr-33 assign (resid 33 and name HD1 )(resid 16 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 33 and name HE1 )(resid 16 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 33 and name HD1 )(resid 5 and name HD2# ) 3.0 2.7 1.8 !# assign (resid 33 and name HD1 )(resid 7 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 33 and name HE1 )(resid 7 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 33 and name HD1 )(resid 7 and name HD2# ) 3.0 2.7 1.8 !# assign (resid 33 and name HE1 )(resid 7 and name HD2# ) 3.0 2.7 1.8 !# !Trp-43 assign (resid 43 and name HH2 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ3 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 43 and name HH2 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ3 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ3 )(resid 5 and name HB2 ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 5 and name HD1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HZ2 )(resid 5 and name HD1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HH2 )(resid 30 and name HN ) 4.0 2.2 2.0 assign (resid 43 and name HH2 )(resid 31 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HH2 )(resid 31 and name HA ) 3.0 1.2 0.3 assign (resid 43 and name HZ2 )(resid 31 and name HA ) 3.0 1.2 0.3 assign (resid 43 and name HH2 )(resid 31 and name HA ) 3.0 1.2 0.3 assign (resid 43 and name HE3 )(resid 31 and name HB2 ) 4.0 2.2 1.0 assign (resid 43 and name HH2 )(resid 31 and name HB2 ) 4.0 2.2 2.0 assign (resid 43 and name HZ2 )(resid 31 and name HB2 ) 4.0 2.2 2.0 assign (resid 43 and name HE1 )(resid 31 and name HA ) 4.0 2.2 2.0 assign (resid 43 and name HE1 )(resid 31 and name HB2 ) 4.0 2.2 2.0 assign (resid 43 and name HE1 )(resid 31 and name HG# ) 4.0 3.2 3.0 !# assign (resid 43 and name HH2 )(resid 34 and name HB# ) 2.5 2.2 1.7 !# assign (resid 43 and name HZ2 )(resid 34 and name HB# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ3 )(resid 34 and name HB# ) 4.0 3.7 2.5 !# assign (resid 43 and name HE1 )(resid 40 and name HA ) 4.0 2.2 1.0 assign (resid 43 and name HZ3 )(resid 52 and name HD1 ) 3.0 1.2 0.3 assign (resid 43 and name HE3 )(resid 52 and name HD1 ) 3.0 1.2 0.3 assign (resid 43 and name HE3 )(resid 52 and name HE1 ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 52 and name HA ) 4.0 2.2 2.0 assign (resid 43 and name HE3 )(resid 52 and name HB1 ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 53 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HZ2 )(resid 54 and name HB ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 54 and name HB ) 4.0 2.2 1.0 assign (resid 43 and name HE3 )(resid 54 and name HA ) 4.0 2.2 1.0 assign (resid 43 and name HE1 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HE1 )(resid 54 and name HG2# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ2 )(resid 54 and name HG2# ) 3.0 2.7 1.8 !# assign (resid 43 and name HZ2 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HE3 )(resid 54 and name HG2# ) 3.0 2.7 1.8 !# assign (resid 43 and name HE3 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HH2 )(resid 54 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 43 and name HH2 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HZ3 )(resid 54 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 43 and name HZ3 )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 43 and name HE3 )(resid 54 and name HG2# ) 3.0 2.7 1.8 !# !Phe-45 assign (resid 45 and name HE2 )(resid 23 and name HB# ) 4.0 3.7 2.5 !# assign (resid 45 and name HE2 )(resid 26 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HE1 )(resid 51 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HE1 )(resid 52 and name HD2 ) 4.0 2.2 1.0 assign (resid 45 and name HE2 )(resid 52 and name HD2 ) 4.0 2.2 1.0 assign (resid 45 and name HE2 )(resid 52 and name HE2 ) 3.0 1.2 0.3 assign (resid 45 and name HE2 )(resid 52 and name HZ ) 4.0 2.2 1.0 assign (resid 45 and name HD2 )(resid 52 and name HD1 ) 4.0 2.2 1.0 assign (resid 45 and name HD2 )(resid 52 and name HD2 ) 4.0 2.2 1.0 assign (resid 45 and name HD2 )(resid 52 and name HE1 ) 3.0 1.2 0.3 assign (resid 45 and name HD# )(resid 52 and name HA ) 3.0 3.2 2.3 ! !Phe-52 assign (resid 52 and name HD1 )(resid 5 and name HB2 ) 4.0 2.2 2.0 assign (resid 52 and name HD2 )(resid 5 and name HB2 ) 4.0 2.2 2.0 assign (resid 52 and name HD1 )(resid 5 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 52 and name HE2 )(resid 23 and name HB# ) 4.0 3.7 2.5 !# assign (resid 52 and name HZ )(resid 23 and name HB# ) 3.0 2.7 1.8 !# assign (resid 52 and name HZ )(resid 23 and name HA ) 4.0 2.2 1.0 assign (resid 52 and name HD2 )(resid 26 and name HB# ) 4.0 3.7 2.5 !# assign (resid 52 and name HE2 )(resid 26 and name HB# ) 3.0 2.7 1.8 !# assign (resid 52 and name HZ )(resid 26 and name HB# ) 4.0 3.7 2.5 !# assign (resid 52 and name HE1 )(resid 27 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HE2 )(resid 27 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HZ )(resid 27 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HE1 )(resid 27 and name HG2 ) 3.0 2.2 1.3 !# assign (resid 52 and name HE# )(resid 27 and name HG1 ) 3.0 4.2 3.3 ! !# assign (resid 52 and name HZ )(resid 27 and name HG1 ) 3.0 2.2 1.3 !# assign (resid 52 and name HZ )(resid 27 and name HA ) 4.0 2.2 2.0 assign (resid 52 and name HD1 )(resid 30 and name HB1 ) 4.0 2.2 1.0 assign (resid 52 and name HD2 )(resid 30 and name HZ ) 4.0 2.2 2.0 assign (resid 52 and name HD1 )(resid 44 and name HN ) 4.0 2.2 1.0 assign (resid 52 and name HD# )(resid 45 and name HB2 ) 3.0 3.2 2.3 ! assign (resid 52 and name HD# )(resid 45 and name HB1 ) 4.0 4.2 3.0 ! assign (resid 52 and name HE1 )(resid 45 and name HB2 ) 3.0 1.2 0.3 assign (resid 52 and name HE# )(resid 45 and name HB1 ) 4.0 4.2 3.0 ! assign (resid 52 and name HD1 )(resid 45 and name HA ) 4.0 2.2 1.0 assign (resid 52 and name HD2 )(resid 45 and name HA ) 4.0 2.2 1.0 !Ile assign (resid 6 and name HD# )(resid 53 and name HA ) 4.0 3.7 2.5 ! assign (resid 6 and name HB )(resid 53 and name HA ) 3.0 1.2 0.3 !Noes involving side chain amides assign (resid 8 and name HD21 )(resid 53 and name HG2# ) 3.0 3.7 2.0 ! !# assign (resid 8 and name HD22 )(resid 53 and name HG2# ) 4.0 4.7 2.5 ! !# assign (resid 8 and name HD21 )(resid 55 and name HG2# ) 3.0 3.7 2.0 ! !# assign (resid 8 and name HD22 )(resid 55 and name HG2# ) 4.0 4.7 2.5 ! !# assign (resid 8 and name HD21 )(resid 55 and name HN ) 4.0 3.2 2.0 ! !!!Short range NOEs !CaH(i)-NH(i+1) assign (resid 1 and name HA )(resid 2 and name HN ) 2.5 0.7 0.2 assign (resid 2 and name HA )(resid 3 and name HN ) 2.5 0.7 0.2 assign (resid 3 and name HA )(resid 4 and name HN ) 2.5 0.7 0.2 assign (resid 4 and name HA )(resid 5 and name HN ) 2.5 0.7 0.2 assign (resid 5 and name HA )(resid 6 and name HN ) 2.5 0.7 0.2 assign (resid 6 and name HA )(resid 7 and name HN ) 2.5 0.7 0.2 assign (resid 7 and name HA )(resid 8 and name HN ) 2.5 0.7 0.2 assign (resid 8 and name HA )(resid 9 and name HN ) 2.5 0.7 0.2 assign (resid 9 and name HA1 )(resid 10 and name HN ) 2.5 1.7 1.2 ! assign (resid 9 and name HA2 )(resid 10 and name HN ) 2.5 1.7 1.2 ! assign (resid 10 and name HA )(resid 11 and name HN ) 4.0 2.2 1.0 assign (resid 11 and name HA )(resid 12 and name HN ) 3.0 1.2 0.5 assign (resid 12 and name HA )(resid 13 and name HN ) 2.5 0.7 0.2 assign (resid 13 and name HA )(resid 14 and name HN ) 2.5 0.7 0.2 assign (resid 14 and name HA1 )(resid 15 and name HN ) 2.5 1.7 1.2 ! assign (resid 14 and name HA2 )(resid 15 and name HN ) 2.5 1.7 1.2 ! assign (resid 15 and name HA )(resid 16 and name HN ) 2.5 0.7 0.2 assign (resid 16 and name HA )(resid 17 and name HN ) 3.0 1.2 0.5 assign (resid 17 and name HA )(resid 18 and name HN ) 2.5 0.7 0.2 assign (resid 18 and name HA )(resid 19 and name HN ) 2.5 0.7 0.2 assign (resid 19 and name HA )(resid 20 and name HN ) 2.5 0.7 0.2 assign (resid 20 and name HA )(resid 21 and name HN ) 2.5 0.7 0.2 assign (resid 21 and name HN )(resid 22 and name HN ) 4.0 2.2 1.0 assign (resid 22 and name HA )(resid 23 and name HN ) 2.5 0.7 0.2 assign (resid 23 and name HA )(resid 24 and name HN ) 4.0 2.2 1.0 assign (resid 24 and name HA )(resid 25 and name HN ) 4.0 2.2 1.0 assign (resid 25 and name HA )(resid 26 and name HN ) 4.0 2.2 1.0 assign (resid 26 and name HA )(resid 27 and name HN ) 4.0 2.2 1.0 assign (resid 27 and name HA )(resid 28 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HA )(resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 32 and name HA )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HA )(resid 34 and name HN ) 3.0 1.2 0.5 assign (resid 34 and name HA )(resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HA )(resid 36 and name HN ) 4.0 2.2 1.0 assign (resid 36 and name HA )(resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 37 and name HA )(resid 38 and name HN ) 3.0 1.2 0.5 assign (resid 38 and name HA1 )(resid 39 and name HN ) 3.0 2.2 1.5 ! assign (resid 38 and name HA2 )(resid 39 and name HN ) 3.0 2.2 1.5 ! assign (resid 39 and name HA )(resid 40 and name HN ) 3.0 1.2 0.5 assign (resid 40 and name HA )(resid 41 and name HN ) 2.5 0.7 0.2 assign (resid 41 and name HA1 )(resid 42 and name HN ) 2.5 1.7 1.2 ! assign (resid 41 and name HA2 )(resid 42 and name HN ) 3.0 2.2 1.5 ! assign (resid 42 and name HA )(resid 43 and name HN ) 2.5 0.7 0.2 assign (resid 43 and name HA )(resid 44 and name HN ) 2.5 0.7 0.2 assign (resid 44 and name HA )(resid 45 and name HN ) 2.5 0.7 0.2 assign (resid 45 and name HA )(resid 46 and name HN ) 2.5 0.7 0.2 assign (resid 46 and name HA )(resid 47 and name HN ) 2.5 0.7 0.2 assign (resid 47 and name HA )(resid 48 and name HN ) 4.0 2.2 2.0 assign (resid 48 and name HA )(resid 49 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HA )(resid 50 and name HN ) 3.0 1.2 0.5 assign (resid 50 and name HA )(resid 51 and name HN ) 3.0 1.2 0.5 assign (resid 51 and name HA )(resid 52 and name HN ) 2.5 0.7 0.2 assign (resid 52 and name HA )(resid 53 and name HN ) 2.5 0.7 0.2 assign (resid 53 and name HA )(resid 54 and name HN ) 2.5 0.7 0.2 assign (resid 54 and name HA )(resid 55 and name HN ) 2.5 0.7 0.2 assign (resid 55 and name HA )(resid 56 and name HN ) 2.5 0.7 0.2 !NH(i)-NH(i+1) assign (resid 2 and name HN )(resid 3 and name HN ) 4.0 2.2 1.0 assign (resid 6 and name HN )(resid 7 and name HN ) 4.0 2.2 1.0 assign (resid 8 and name HN )(resid 9 and name HN ) 3.0 1.2 0.5 assign (resid 9 and name HN )(resid 10 and name HN ) 4.0 2.2 1.0 assign (resid 10 and name HN )(resid 11 and name HN ) 2.5 0.7 0.4 assign (resid 11 and name HN )(resid 12 and name HN ) 2.5 0.7 0.4 assign (resid 12 and name HN )(resid 13 and name HN ) 4.0 2.2 1.0 assign (resid 15 and name HN )(resid 16 and name HN ) 4.0 2.2 1.0 assign (resid 16 and name HN )(resid 17 and name HN ) 4.0 2.2 1.0 assign (resid 18 and name HN )(resid 19 and name HN ) 4.0 2.2 1.0 assign (resid 21 and name HN )(resid 22 and name HN ) 2.5 0.7 0.4 assign (resid 22 and name HN )(resid 23 and name HN ) 4.0 2.2 1.0 assign (resid 23 and name HN )(resid 24 and name HN ) 3.0 1.2 0.5 assign (resid 24 and name HN )(resid 25 and name HN ) 2.5 0.7 0.4 assign (resid 25 and name HN )(resid 26 and name HN ) 2.5 0.7 0.4 assign (resid 26 and name HN )(resid 27 and name HN ) 2.5 0.7 0.4 assign (resid 27 and name HN )(resid 28 and name HN ) 2.5 0.7 0.4 assign (resid 28 and name HN )(resid 29 and name HN ) 2.5 0.7 0.4 assign (resid 29 and name HN )(resid 30 and name HN ) 2.5 0.7 0.4 assign (resid 30 and name HN )(resid 31 and name HN ) 2.5 0.7 0.4 assign (resid 31 and name HN )(resid 32 and name HN ) 2.5 0.7 0.4 assign (resid 32 and name HN )(resid 33 and name HN ) 2.5 0.7 0.4 assign (resid 33 and name HN )(resid 34 and name HN ) 2.5 0.7 0.4 assign (resid 34 and name HN )(resid 35 and name HN ) 2.5 0.7 0.4 assign (resid 35 and name HN )(resid 36 and name HN ) 2.5 0.7 0.4 assign (resid 36 and name HN )(resid 37 and name HN ) 2.5 0.7 0.4 assign (resid 37 and name HN )(resid 38 and name HN ) 2.5 0.7 0.4 assign (resid 38 and name HN )(resid 39 and name HN ) 2.5 0.7 0.4 assign (resid 42 and name HN )(resid 43 and name HN ) 4.0 2.2 1.0 assign (resid 44 and name HN )(resid 45 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HN )(resid 46 and name HN ) 4.0 2.2 1.0 assign (resid 47 and name HN )(resid 48 and name HN ) 3.0 1.2 0.5 assign (resid 48 and name HN )(resid 49 and name HN ) 3.0 1.2 0.5 assign (resid 49 and name HN )(resid 50 and name HN ) 2.5 0.7 0.2 assign (resid 50 and name HN )(resid 51 and name HN ) 2.5 0.7 0.4 assign (resid 51 and name HN )(resid 52 and name HN ) 4.0 2.2 1.0 assign (resid 55 and name HN )(resid 56 and name HN ) 4.0 2.2 1.0 !CaH-CbH assign (resid 2 and name HA )(resid 3 and name HB2 ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 5 and name HB2 ) 4.0 2.2 2.0 assign (resid 30 and name HA )(resid 29 and name HB ) 4.0 2.2 1.0 assign (resid 51 and name HA )(resid 52 and name HB2 ) 4.0 2.2 1.0 assign (resid 52 and name HA )(resid 53 and name HB ) 4.0 2.2 1.0 assign (resid 49 and name HA )(resid 48 and name HB# ) 4.0 3.5 2.5 !# assign (resid 34 and name HA )(resid 39 and name HB ) 3.0 1.2 0.3 !CaH(i)-NH(i+2) assign (resid 9 and name HA1 )(resid 11 and name HN ) 4.0 3.2 2.0 ! assign (resid 9 and name HA2 )(resid 11 and name HN ) 4.0 3.2 2.0 ! assign (resid 20 and name HA )(resid 22 and name HN ) 4.0 2.2 1.0 assign (resid 28 and name HA )(resid 30 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HA )(resid 37 and name HN ) 3.0 1.2 0.5 assign (resid 46 and name HA )(resid 48 and name HN ) 4.0 2.2 1.0 assign (resid 48 and name HA )(resid 50 and name HN ) 4.0 2.2 1.0 ! CaH(i)-NH(i+3) assign (resid 23 and name HA )(resid 26 and name HN ) 3.0 1.2 0.5 assign (resid 24 and name HA )(resid 27 and name HN ) 3.0 1.2 0.5 assign (resid 26 and name HA )(resid 29 and name HN ) 3.0 1.2 0.5 assign (resid 28 and name HA )(resid 31 and name HN ) 3.0 1.2 0.5 assign (resid 30 and name HA )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HA )(resid 34 and name HN ) 3.0 1.2 0.5 assign (resid 32 and name HA )(resid 35 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HA )(resid 36 and name HN ) 3.0 1.2 0.5 assign (resid 34 and name HA )(resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HA )(resid 38 and name HN ) 3.0 1.2 0.5 !assign (resid 37 and name ha) (resid 40 and name hn) 4.0 2.2 1.0 !NH(i)-NH(i+2) assign (resid 10 and name HN )(resid 12 and name HN ) 3.0 1.2 0.5 assign (resid 24 and name HN )(resid 26 and name HN ) 4.0 2.2 1.0 assign (resid 27 and name HN )(resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 30 and name HN )(resid 28 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HN )(resid 29 and name HN ) 4.0 2.2 1.0 assign (resid 31 and name HN )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HN )(resid 32 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HN )(resid 36 and name HN ) 4.0 2.2 1.0 assign (resid 36 and name HN )(resid 38 and name HN ) 4.0 2.2 1.0 assign (resid 39 and name HN )(resid 37 and name HN ) 4.0 2.2 1.0 assign (resid 47 and name HN )(resid 49 and name HN ) 4.0 2.2 1.0 assign (resid 48 and name HN )(resid 50 and name HN ) 4.0 2.2 1.0 assign (resid 49 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0 !NH(i)-NH(i+3) assign (resid 9 and name HN )(resid 12 and name HN ) 4.0 2.2 1.0 assign (resid 27 and name HN )(resid 30 and name HN ) 4.0 2.2 1.0 !NH(i)-NH(i+5) assign (resid 46 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0 ! CaH(i)-NH(i+4) assign (resid 23 and name HA )(resid 27 and name HN ) 4.0 2.2 1.0 assign (resid 32 and name HA )(resid 36 and name HN ) 4.0 2.2 1.0 assign (resid 35 and name HA )(resid 39 and name HN ) 4.0 2.2 1.0 ! CaH(i)-NH(i+5) assign (resid 34 and name HA )(resid 39 and name HN ) 4.0 2.2 1.0 assign (resid 46 and name HA )(resid 51 and name HN ) 4.0 2.2 1.0 !CaH(i)-CbH(i+3) assign (resid 23 and name HA )(resid 26 and name HB# ) 3.0 2.7 1.8 !# assign (resid 24 and name HA )(resid 27 and name HB2 ) 3.0 1.2 0.3 assign (resid 24 and name HA )(resid 27 and name HB1 ) 4.0 2.2 1.0 assign (resid 26 and name HA )(resid 29 and name HB ) 3.0 1.2 0.3 assign (resid 28 and name HA )(resid 31 and name HB2 ) 3.0 1.2 0.3 assign (resid 28 and name HA )(resid 31 and name HB1 ) 3.0 1.2 0.3 assign (resid 29 and name HA )(resid 32 and name HB1 ) 3.0 1.2 0.3 assign (resid 29 and name HA )(resid 32 and name HB2 ) 4.0 2.2 1.0 assign (resid 30 and name HA )(resid 33 and name HB1 ) 3.0 1.2 0.3 assign (resid 30 and name HA )(resid 33 and name HB2 ) 3.0 1.2 0.3 assign (resid 31 and name HA )(resid 34 and name HB# ) 3.0 2.7 1.8 !# assign (resid 32 and name HA )(resid 35 and name HB1 ) 3.0 1.2 0.3 assign (resid 32 and name HA )(resid 35 and name HB2 ) 3.0 1.2 0.3 assign (resid 33 and name HA )(resid 36 and name HB2 ) 3.0 1.2 0.3 assign (resid 33 and name HA )(resid 36 and name HB1 ) 4.0 2.2 1.0 assign (resid 34 and name HA )(resid 37 and name HB2 ) 3.0 1.2 0.3 assign (resid 34 and name HA )(resid 37 and name HB1 ) 4.0 2.2 1.0 !CaH(i)-CaH(i+5) assign (resid 8 and name HA )(resid 13 and name HA ) 3.0 1.2 0.5 !CbH(i)-CbH(j) short range assign (resid 51 and name HB )(resid 46 and name HB1 ) 3.0 1.2 0.3 assign (resid 51 and name HB )(resid 46 and name HB2 ) 4.0 2.2 1.0 !CbH-NH assign (resid 49 and name HN )(resid 46 and name HB1 ) 4.0 2.2 1.0 assign (resid 49 and name HN )(resid 46 and name HB2 ) 4.0 2.2 1.0 assign (resid 50 and name HN )(resid 51 and name HN ) 4.0 2.2 1.0 assign (resid 50 and name HN )(resid 48 and name HB# ) 4.0 3.7 2.5 !# !Others assign (resid 6 and name HB )(resid 7 and name HN ) 4.0 2.2 1.0 assign (resid 34 and name HB# )(resid 39 and name HN ) 4.0 3.7 2.5 ! assign (resid 37 and name HB1 )(resid 39 and name HN ) 4.0 2.2 1.0 assign (resid 23 and name HB# )(resid 26 and name HB# ) 4.0 5.2 4.0 ! !# assign (resid 22 and name HB2 )(resid 24 and name HN ) 4.0 2.2 1.0 assign (resid 20 and name HB# )(resid 22 and name HN ) 3.0 2.7 2.0 ! !Thr hg2#(i) to j assign (resid 2 and name HG2# )(resid 3 and name HN ) 2.5 2.2 1.7 ! assign (resid 11 and name HG2# )(resid 12 and name HN ) 4.0 3.7 2.5 ! assign (resid 11 and name HG2# )(resid 10 and name HB# ) 4.0 4.7 3.5 ! !# assign (resid 16 and name HG2# )(resid 17 and name HA ) 4.0 3.7 3.5 ! assign (resid 16 and name HG2# )(resid 17 and name HN ) 3.0 2.7 2.0 ! assign (resid 16 and name HG2# )(resid 15 and name HA ) 4.0 3.7 2.5 ! assign (resid 16 and name HG2# )(resid 15 and name HA ) 4.0 3.7 3.5 ! assign (resid 18 and name HG2# )(resid 17 and name HA ) 4.0 3.7 3.5 ! assign (resid 18 and name HG2# )(resid 19 and name HN ) 3.0 2.7 2.0 ! assign (resid 18 and name HG2# )(resid 20 and name HN ) 4.0 3.7 2.5 ! assign (resid 18 and name HG2# )(resid 19 and name HA ) 4.0 3.7 3.5 ! assign (resid 25 and name HG2# )(resid 26 and name HN ) 4.0 3.7 2.5 ! assign (resid 25 and name HG2# )(resid 22 and name HN ) 4.0 3.7 2.5 ! assign (resid 25 and name HG2# )(resid 21 and name HN ) 4.0 3.7 2.5 ! assign (resid 49 and name HG2# )(resid 50 and name HN ) 4.0 3.7 2.5 ! assign (resid 49 and name HG2# )(resid 48 and name HB# ) 3.0 4.2 3.3 ! !# assign (resid 49 and name HG2# )(resid 48 and name HN ) 4.0 3.7 3.5 ! assign (resid 49 and name HG2# )(resid 46 and name HB1 ) 4.0 3.7 3.5 ! assign (resid 51 and name HG2# )(resid 52 and name HN ) 2.5 2.2 1.7 ! assign (resid 51 and name HG2# )(resid 46 and name HB1 ) 4.0 3.7 2.5 ! assign (resid 53 and name HG2# )(resid 54 and name HN ) 2.5 2.2 1.7 ! assign (resid 53 and name HG2# )(resid 55 and name HN ) 4.0 3.7 2.5 ! assign (resid 53 and name HA )(resid 54 and name HB ) 4.0 2.2 1.0 assign (resid 53 and name HA )(resid 54 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 55 and name HG2# )(resid 56 and name HN ) 3.0 2.7 2.0 ! !Val hg(i)-Others assign (resid 54 and name HG1# )(resid 55 and name HN ) 2.5 2.2 1.7 ! assign (resid 54 and name HG2# )(resid 55 and name HN ) 2.5 2.2 1.7 ! assign (resid 54 and name HG2# )(resid 56 and name HG# ) 4.0 4.7 4.5 ! !# assign (resid 54 and name HG1# )(resid 56 and name HG# ) 4.0 4.7 3.5 ! !# assign (resid 39 and name HG2# )(resid 38 and name HN ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 40 and name HA ) 4.0 3.7 2.5 ! assign (resid 39 and name HG1# )(resid 34 and name HA ) 4.0 3.7 2.5 ! assign (resid 29 and name HG2# )(resid 26 and name HA ) 3.0 2.7 1.8 ! assign (resid 29 and name HG1# )(resid 26 and name HA ) 3.0 2.7 1.8 ! assign (resid 29 and name HG2# )(resid 28 and name HA ) 4.0 3.7 2.5 ! assign (resid 29 and name HG1# )(resid 30 and name HA ) 4.0 3.7 2.5 ! assign (resid 29 and name HG1# )(resid 33 and name HB# ) 4.0 4.7 3.5 ! !# assign (resid 21 and name HG1# )(resid 22 and name HN ) 3.0 2.7 1.8 ! !Ile assign (resid 6 and name HG2# )(resid 8 and name HN ) 4.0 3.7 2.5 ! assign (resid 6 and name HG2# )(resid 8 and name HB# ) 4.0 4.7 3.5 ! !# !NOEs involving side chain amide groups assign (resid 37 and name HD21 )(resid 33 and name HA ) 4.0 3.2 1.0 ! assign (resid 37 and name HD21 )(resid 34 and name HA ) 4.0 3.2 2.0 ! assign (resid 37 and name HD21 )(resid 36 and name HB1 ) 4.0 3.2 1.0 ! assign (resid 8 and name HD21 )(resid 6 and name HG2# ) 4.0 4.7 2.5 ! !# assign (resid 8 and name HD22 )(resid 6 and name HG2# ) 4.0 4.7 2.5 ! !# !Aromatic NOEs assign (resid 30 and name HD1 )(resid 29 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 30 and name HE1 )(resid 29 and name HG1# ) 4.0 3.7 3.5 !# assign (resid 30 and name HE2 )(resid 29 and name HG1# ) 4.0 3.7 3.5 !# assign (resid 30 and name HD2 )(resid 27 and name HA ) 4.0 2.2 1.0 assign (resid 33 and name HD1 )(resid 37 and name HD21 ) 4.0 3.2 1.0 !# assign (resid 33 and name HD1 )(resid 37 and name HD22 ) 4.0 3.2 1.0 !# assign (resid 33 and name HD1 )(resid 34 and name HA ) 2.5 0.7 0.2 assign (resid 33 and name HD1 )(resid 34 and name HN ) 2.5 0.7 0.2 assign (resid 33 and name HE1 )(resid 34 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HD1 )(resid 34 and name HB# ) 4.0 3.7 2.5 !# assign (resid 43 and name HD1 )(resid 42 and name HA ) 3.0 1.2 0.3 assign (resid 45 and name HE1 )(resid 47 and name HA ) 3.0 1.2 0.3 assign (resid 45 and name HE1 )(resid 50 and name HA ) 4.0 2.2 1.0 assign (resid 45 and name HE1 )(resid 50 and name HN ) 4.0 2.2 1.0 assign (resid 45 and name HE1 )(resid 47 and name HB2 ) 3.0 1.2 0.3 assign (resid 45 and name HE1 )(resid 47 and name HB1 ) 4.0 2.2 1.0 assign (resid 43 and name HE1 )(resid 40 and name HA ) 4.0 2.2 1.0 assign (resid 43 and name HE1 )(resid 41 and name HN ) 2.5 0.7 0.2 assign (resid 43 and name HD1 )(resid 41 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HD1 )(resid 42 and name HB2 ) 4.0 2.2 1.0 assign (resid 52 and name HD1 )(resid 53 and name HN ) 3.0 1.2 0.5 assign (resid 52 and name HD2 )(resid 51 and name HG2# ) 4.0 3.7 3.5 !# assign (resid 52 and name HD2 )(resid 51 and name HA ) 4.0 2.2 1.0 assign (resid 52 and name HD1 )(resid 52 and name HA ) 3.0 1.2 0.3 assign (resid 52 and name HD2 )(resid 52 and name HA ) 3.0 1.2 0.3 !Leu HD* assign (resid 5 and name HG )(resid 7 and name HA ) 4.0 2.2 1.0 assign (resid 5 and name HD1# )(resid 7 and name HA ) 3.0 2.7 1.8 ! assign (resid 5 and name HD1# )(resid 7 and name HG ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 7 and name HG ) 4.0 3.7 2.5 ! assign (resid 5 and name HD2# )(resid 7 and name HD1# ) 3.0 4.2 3.3 ! !# assign (resid 5 and name HD2# )(resid 7 and name HD2# ) 3.0 4.2 3.3 ! !# assign (resid 7 and name HD2# )(resid 8 and name HN ) 4.0 3.7 2.5 ! assign (resid 7 and name HD* )(resid 8 and name HA ) 4.0 4.6 4.4 ! assign (resid 7 and name HD* )(resid 5 and name HB2 ) 4.0 4.6 3.4 ! assign (resid 12 and name HD1# )(resid 13 and name HN ) 3.0 2.7 1.8 ! assign (resid 12 and name HD2# )(resid 13 and name HN ) 4.0 3.7 3.5 ! !Lys assign (resid 13 and name HG# )(resid 8 and name HA ) 2.5 1.7 1.2 ! assign (resid 13 and name HD# )(resid 8 and name HA ) 4.0 3.2 2.0 ! assign (resid 13 and name HB1 )(resid 8 and name HA ) 4.0 2.2 2.0 assign (resid 13 and name HB2 )(resid 8 and name HA ) 4.0 2.2 1.0 !Glu assign (resid 27 and name HG1 )(resid 24 and name HA ) 3.0 2.2 1.5 ! !Intraresidue !Ha-NH assign (resid 2 and name HN )(resid 2 and name HA ) 3.0 1.2 0.5 assign (resid 3 and name HN )(resid 3 and name HA ) 3.0 1.2 0.5 assign (resid 4 and name HN )(resid 4 and name HA ) 4.0 2.2 1.0 assign (resid 5 and name HN )(resid 5 and name HA ) 3.0 1.2 0.5 assign (resid 6 and name HN )(resid 6 and name HA ) 2.5 0.7 0.2 assign (resid 7 and name HN )(resid 7 and name HA ) 3.0 1.2 0.5 assign (resid 8 and name HN )(resid 8 and name HA ) 3.0 1.2 0.5 assign (resid 10 and name HN )(resid 10 and name HA ) 4.0 2.2 1.0 assign (resid 11 and name HN )(resid 11 and name HA ) 4.0 2.2 1.0 assign (resid 12 and name HN )(resid 12 and name HA ) 3.0 1.2 0.5 assign (resid 13 and name HN )(resid 13 and name HA ) 3.0 1.2 0.5 assign (resid 15 and name HN )(resid 15 and name HA ) 3.0 1.2 0.5 assign (resid 16 and name HN )(resid 16 and name HA ) 3.0 1.2 0.5 assign (resid 17 and name HN )(resid 17 and name HA ) 3.0 1.2 0.5 assign (resid 18 and name HN )(resid 18 and name HA ) 3.0 1.2 0.5 assign (resid 19 and name HN )(resid 19 and name HA ) 4.0 2.2 1.0 assign (resid 20 and name HN )(resid 20 and name HA ) 3.0 1.2 0.5 assign (resid 21 and name HN )(resid 21 and name HA ) 3.0 1.2 0.5 assign (resid 22 and name HN )(resid 22 and name HA ) 3.0 1.2 0.5 assign (resid 23 and name HN )(resid 23 and name HA ) 3.0 1.2 0.5 assign (resid 24 and name HN )(resid 24 and name HA ) 3.0 1.2 0.5 assign (resid 25 and name HN )(resid 25 and name HA ) 3.0 1.2 0.5 assign (resid 26 and name HN )(resid 26 and name HA ) 3.0 1.2 0.5 assign (resid 27 and name HN )(resid 27 and name HA ) 2.5 0.7 0.4 assign (resid 28 and name HN )(resid 28 and name HA ) 3.0 1.2 0.5 assign (resid 29 and name HN )(resid 29 and name HA ) 3.0 1.2 0.5 assign (resid 30 and name HN )(resid 30 and name HA ) 3.0 1.2 0.5 assign (resid 31 and name HN )(resid 31 and name HA ) 3.0 1.2 0.5 assign (resid 32 and name HN )(resid 32 and name HA ) 3.0 1.2 0.5 assign (resid 33 and name HN )(resid 33 and name HA ) 2.5 0.7 0.4 assign (resid 34 and name HN )(resid 34 and name HA ) 2.5 0.7 0.4 assign (resid 35 and name HN )(resid 35 and name HA ) 3.0 1.2 0.5 assign (resid 36 and name HN )(resid 36 and name HA ) 2.5 0.7 0.4 assign (resid 37 and name HN )(resid 37 and name HA ) 3.0 1.2 0.5 assign (resid 39 and name HN )(resid 39 and name HA ) 3.0 1.2 0.5 assign (resid 40 and name HN )(resid 40 and name HA ) 3.0 1.2 0.5 assign (resid 42 and name HN )(resid 42 and name HA ) 3.0 1.2 0.5 assign (resid 43 and name HN )(resid 43 and name HA ) 3.0 1.2 0.5 assign (resid 44 and name HN )(resid 44 and name HA ) 3.0 1.2 0.5 assign (resid 45 and name HN )(resid 45 and name HA ) 4.0 2.2 1.0 assign (resid 46 and name HN )(resid 46 and name HA ) 3.0 1.2 0.5 assign (resid 47 and name HN )(resid 47 and name HA ) 3.0 1.2 0.5 assign (resid 48 and name HN )(resid 48 and name HA ) 4.0 2.2 1.0 assign (resid 49 and name HN )(resid 49 and name HA ) 4.0 2.2 1.0 assign (resid 50 and name HN )(resid 50 and name HA ) 2.5 0.7 0.4 assign (resid 51 and name HN )(resid 51 and name HA ) 3.0 1.2 0.5 assign (resid 52 and name HN )(resid 52 and name HA ) 4.0 2.2 1.0 assign (resid 53 and name HN )(resid 53 and name HA ) 3.0 1.2 0.5 assign (resid 54 and name HN )(resid 54 and name HA ) 3.0 1.2 0.5 assign (resid 55 and name HN )(resid 55 and name HA ) 3.0 1.2 0.5 assign (resid 56 and name HN )(resid 56 and name HA ) 3.0 1.2 0.5 !Ha-Hn Gly assign (resid 9 and name HA1 )(resid 9 and name HN ) 2.5 1.3 0.8 ! assign (resid 9 and name HA2 )(resid 9 and name HN ) 3.0 1.8 1.1 ! assign (resid 14 and name HA1 )(resid 14 and name HN ) 3.0 1.8 1.1 ! assign (resid 14 and name HA2 )(resid 14 and name HN ) 3.0 1.8 1.1 ! assign (resid 38 and name HA1 )(resid 38 and name HN ) 3.0 1.8 1.1 ! assign (resid 38 and name HA2 )(resid 38 and name HN ) 2.5 1.3 0.8 ! assign (resid 41 and name HA1 )(resid 41 and name HN ) 2.5 1.3 0.8 ! assign (resid 41 and name HA2 )(resid 41 and name HN ) 3.0 1.8 1.1 ! !CaH-CbH assign (resid 1 and name HA )(resid 1 and name HB# ) 3.0 2.2 1.3 !# assign (resid 2 and name HA )(resid 2 and name HB ) 4.0 2.2 1.0 assign (resid 3 and name HA )(resid 3 and name HB1 ) 2.5 0.7 0.2 assign (resid 3 and name HA )(resid 3 and name HB2 ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 4 and name HB1 ) 4.0 2.2 1.0 assign (resid 4 and name HA )(resid 4 and name HB2 ) 2.5 0.7 0.2 assign (resid 5 and name HA )(resid 5 and name HB1 ) 4.0 2.2 1.0 assign (resid 5 and name HA )(resid 5 and name HB2 ) 2.5 0.7 0.2 assign (resid 6 and name HA )(resid 6 and name HB ) 3.0 1.2 0.3 assign (resid 7 and name HA )(resid 7 and name HB2 ) 4.0 2.2 1.0 assign (resid 7 and name HA )(resid 7 and name HB1 ) 2.5 0.7 0.2 assign (resid 8 and name HA )(resid 8 and name HB# ) 3.0 2.2 1.3 !# assign (resid 10 and name HA )(resid 10 and name HB# ) 4.0 3.2 2.0 !# assign (resid 11 and name HA )(resid 11 and name HB ) 4.0 2.2 1.0 assign (resid 12 and name HA )(resid 12 and name HB1 ) 4.0 2.2 1.0 assign (resid 12 and name HA )(resid 12 and name HB2 ) 2.5 0.7 0.2 assign (resid 13 and name HA )(resid 13 and name HB1 ) 2.5 0.7 0.2 assign (resid 13 and name HA )(resid 13 and name HB2 ) 4.0 2.2 1.0 assign (resid 16 and name HA )(resid 16 and name HB ) 2.5 0.7 0.2 assign (resid 17 and name HA )(resid 17 and name HB ) 2.5 0.7 0.2 assign (resid 18 and name HA )(resid 18 and name HB ) 2.5 0.7 0.2 assign (resid 21 and name HA )(resid 21 and name HB ) 2.5 0.7 0.2 assign (resid 22 and name HA )(resid 22 and name HB1 ) 2.5 0.7 0.2 assign (resid 22 and name HA )(resid 22 and name HB2 ) 2.5 0.7 0.2 assign (resid 25 and name HA )(resid 25 and name HB ) 4.0 2.2 1.0 assign (resid 27 and name HA )(resid 27 and name HB2 ) 4.0 2.2 1.0 assign (resid 27 and name HA )(resid 27 and name HB1 ) 2.5 0.7 0.2 assign (resid 28 and name HA )(resid 28 and name HB# ) 3.0 2.2 1.3 !# assign (resid 29 and name HA )(resid 29 and name HB ) 4.0 2.2 1.0 assign (resid 30 and name HA )(resid 30 and name HB1 ) 2.5 0.7 0.2 assign (resid 30 and name HA )(resid 30 and name HB2 ) 4.0 2.2 1.0 assign (resid 31 and name HA )(resid 31 and name HB1 ) 3.0 1.2 0.3 assign (resid 31 and name HA )(resid 31 and name HB2 ) 2.5 0.7 0.2 assign (resid 32 and name HA )(resid 32 and name HB1 ) 4.0 2.2 1.0 assign (resid 32 and name HA )(resid 32 and name HB2 ) 2.5 0.7 0.2 assign (resid 33 and name HA )(resid 33 and name HB# ) 3.0 2.2 1.3 !# assign (resid 35 and name HA )(resid 35 and name HB# ) 3.0 2.2 1.3 !# assign (resid 36 and name HA )(resid 36 and name HB2 ) 4.0 2.2 1.0 assign (resid 36 and name HA )(resid 36 and name HB1 ) 2.5 0.7 0.2 assign (resid 37 and name HA )(resid 37 and name HB2 ) 4.0 2.2 1.0 assign (resid 37 and name HA )(resid 37 and name HB1 ) 2.5 0.7 0.2 assign (resid 39 and name HA )(resid 39 and name HB ) 4.0 2.2 1.0 assign (resid 40 and name HA )(resid 40 and name HB1 ) 2.5 0.7 0.2 assign (resid 40 and name HA )(resid 40 and name HB2 ) 4.0 2.2 1.0 assign (resid 42 and name HA )(resid 42 and name HB1 ) 2.5 0.7 0.2 assign (resid 42 and name HA )(resid 42 and name HB2 ) 4.0 2.2 1.0 assign (resid 43 and name HA )(resid 43 and name HB1 ) 2.5 0.7 0.2 assign (resid 43 and name HA )(resid 43 and name HB2 ) 4.0 2.2 1.0 assign (resid 44 and name HA )(resid 44 and name HB ) 2.5 0.7 0.2 assign (resid 45 and name HA )(resid 45 and name HB2 ) 2.5 0.7 0.2 assign (resid 45 and name HA )(resid 45 and name HB1 ) 4.0 2.2 1.0 assign (resid 46 and name HA )(resid 46 and name HB1 ) 4.0 2.2 1.0 assign (resid 46 and name HA )(resid 46 and name HB2 ) 2.5 0.7 0.2 assign (resid 47 and name HA )(resid 47 and name HB2 ) 2.5 0.7 0.2 assign (resid 47 and name HA )(resid 47 and name HB1 ) 4.0 2.2 1.0 assign (resid 50 and name HA )(resid 50 and name HB1 ) 2.5 0.7 0.2 assign (resid 50 and name HA )(resid 50 and name HB2 ) 4.0 2.2 1.0 assign (resid 51 and name HA )(resid 51 and name HB ) 4.0 2.2 1.0 assign (resid 52 and name HA )(resid 52 and name HB# ) 2.5 1.7 1.2 !# assign (resid 53 and name HA )(resid 53 and name HB ) 4.0 2.2 1.0 assign (resid 54 and name HA )(resid 54 and name HB ) 2.5 0.7 0.2 assign (resid 55 and name HA )(resid 55 and name HB ) 4.0 2.2 1.0 assign (resid 56 and name HA )(resid 56 and name HB# ) 3.0 2.2 1.3 !# !NH-CbH assign (resid 2 and name HN )(resid 2 and name HB ) 2.5 0.7 0.4 assign (resid 3 and name HN )(resid 3 and name HB1 ) 4.0 2.2 1.0 assign (resid 3 and name HN )(resid 3 and name HB2 ) 3.0 1.2 0.5 assign (resid 4 and name HN )(resid 4 and name HB1 ) 2.5 0.7 0.4 assign (resid 4 and name HN )(resid 4 and name HB2 ) 4.0 2.2 1.0 assign (resid 5 and name HN )(resid 5 and name HB1 ) 2.5 0.7 0.4 assign (resid 5 and name HN )(resid 5 and name HB2 ) 4.0 2.2 1.0 assign (resid 6 and name HN )(resid 6 and name HB ) 3.0 1.2 0.5 assign (resid 7 and name HN )(resid 7 and name HB2 ) 2.5 0.7 0.4 assign (resid 7 and name HN )(resid 7 and name HB1 ) 4.0 2.2 1.0 assign (resid 8 and name HN )(resid 8 and name HB# ) 3.0 1.8 1.1 !# assign (resid 10 and name HN )(resid 10 and name HB# ) 3.0 1.8 1.1 !# assign (resid 11 and name HN )(resid 11 and name HB ) 3.0 1.2 0.5 assign (resid 12 and name HN )(resid 12 and name HB1 ) 3.0 1.2 0.5 assign (resid 12 and name HN )(resid 12 and name HB2 ) 3.0 1.2 0.5 assign (resid 13 and name HN )(resid 13 and name HB1 ) 4.0 2.2 1.0 assign (resid 13 and name HN )(resid 13 and name HB2 ) 2.5 0.7 0.4 assign (resid 15 and name HN )(resid 15 and name HB# ) 3.0 1.8 1.1 !# assign (resid 16 and name HN )(resid 16 and name HB ) 3.0 1.2 0.5 assign (resid 17 and name HN )(resid 17 and name HB ) 4.0 2.2 1.0 assign (resid 18 and name HN )(resid 18 and name HB ) 4.0 2.2 1.0 assign (resid 20 and name HN )(resid 20 and name HB# ) 3.0 2.3 1.6 !# assign (resid 21 and name HN )(resid 21 and name HB ) 3.0 1.2 0.5 assign (resid 22 and name HN )(resid 22 and name HB2 ) 4.0 2.2 1.0 assign (resid 22 and name HN )(resid 22 and name HB1 ) 3.0 1.2 0.5 assign (resid 23 and name HN )(resid 23 and name HB# ) 3.0 2.3 1.6 !# assign (resid 24 and name HN )(resid 24 and name HB# ) 3.0 2.3 1.6 !# assign (resid 25 and name HN )(resid 25 and name HB ) 3.0 1.2 0.5 assign (resid 26 and name HN )(resid 26 and name HB# ) 3.0 2.3 1.6 !# assign (resid 27 and name HN )(resid 27 and name HB2 ) 2.5 0.7 0.4 assign (resid 27 and name HN )(resid 27 and name HB1 ) 3.0 1.2 0.5 assign (resid 28 and name HN )(resid 28 and name HB# ) 3.0 1.8 1.1 !# assign (resid 29 and name HN )(resid 29 and name HB ) 2.5 0.7 0.4 assign (resid 30 and name HN )(resid 30 and name HB1 ) 4.0 2.2 1.0 assign (resid 30 and name HN )(resid 30 and name HB2 ) 2.5 0.7 0.4 assign (resid 31 and name HN )(resid 31 and name HB2 ) 2.5 0.7 0.4 assign (resid 31 and name HN )(resid 31 and name HB1 ) 3.0 1.2 0.5 assign (resid 32 and name HN )(resid 32 and name HB1 ) 2.5 0.7 0.4 assign (resid 32 and name HN )(resid 32 and name HB2 ) 4.0 2.2 1.0 assign (resid 33 and name HN )(resid 33 and name HB# ) 3.0 1.8 1.1 !# assign (resid 34 and name HN )(resid 34 and name HB# ) 2.5 1.8 1.5 !# assign (resid 35 and name HN )(resid 35 and name HB# ) 3.0 1.8 1.1 !# assign (resid 36 and name HN )(resid 36 and name HB2 ) 2.5 0.7 0.4 assign (resid 36 and name HN )(resid 36 and name HB1 ) 4.0 2.2 1.0 assign (resid 37 and name HN )(resid 37 and name HB1 ) 4.0 2.2 1.0 assign (resid 37 and name HN )(resid 37 and name HB2 ) 2.5 0.7 0.4 assign (resid 39 and name HN )(resid 39 and name HB ) 2.5 0.7 0.4 assign (resid 40 and name HN )(resid 40 and name HB2 ) 2.5 0.7 0.4 assign (resid 40 and name HN )(resid 40 and name HB1 ) 4.0 2.2 1.0 assign (resid 42 and name HN )(resid 42 and name HB1 ) 4.0 2.2 1.0 assign (resid 42 and name HN )(resid 42 and name HB2 ) 2.5 0.7 0.4 assign (resid 43 and name HN )(resid 43 and name HB1 ) 4.0 2.2 1.0 assign (resid 43 and name HN )(resid 43 and name HB2 ) 2.5 0.7 0.4 assign (resid 44 and name HN )(resid 44 and name HB ) 4.0 2.2 1.0 assign (resid 45 and name HN )(resid 45 and name HB2 ) 4.0 2.2 1.0 assign (resid 45 and name HN )(resid 45 and name HB1 ) 2.5 0.7 0.4 assign (resid 46 and name HN )(resid 46 and name HB1 ) 3.0 1.2 0.5 assign (resid 46 and name HN )(resid 46 and name HB2 ) 3.0 1.2 0.5 assign (resid 47 and name HN )(resid 47 and name HB1 ) 3.0 1.2 0.5 assign (resid 47 and name HN )(resid 47 and name HB2 ) 3.0 1.2 0.5 assign (resid 48 and name HN )(resid 48 and name HB# ) 3.0 2.3 1.6 !# assign (resid 50 and name HN )(resid 50 and name HB1 ) 4.0 2.2 1.0 assign (resid 50 and name HN )(resid 50 and name HB2 ) 4.0 2.2 1.0 assign (resid 51 and name HN )(resid 51 and name HB ) 2.5 0.7 0.4 assign (resid 52 and name HN )(resid 52 and name HB# ) 2.5 1.3 1.0 !# assign (resid 53 and name HN )(resid 53 and name HB ) 2.5 0.7 0.4 assign (resid 54 and name HN )(resid 54 and name HB ) 3.0 1.2 0.5 assign (resid 55 and name HN )(resid 55 and name HB ) 2.5 0.7 0.4 assign (resid 56 and name HN )(resid 56 and name HB# ) 3.0 1.8 1.1 !# !Val-methyl to ha and hn assign (resid 21 and name HN )(resid 21 and name HG* ) 3.0 2.9 2.2 !# assign (resid 21 and name HA )(resid 21 and name HG* ) 3.0 1.8 0.9 !# assign (resid 29 and name HA )(resid 29 and name HG2# ) 2.5 1.8 1.5 !# assign (resid 29 and name HA )(resid 29 and name HG1# ) 3.0 2.3 1.6 !# assign (resid 29 and name HN )(resid 29 and name HG2# ) 2.5 2.2 1.9 !# assign (resid 29 and name HN )(resid 29 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 39 and name HA )(resid 39 and name HG1# ) 2.5 1.8 1.5 !# assign (resid 39 and name HA )(resid 39 and name HG2# ) 3.0 2.3 1.4 !# assign (resid 39 and name HN )(resid 39 and name HG2# ) 2.5 2.2 1.9 !# assign (resid 39 and name HN )(resid 39 and name HG1# ) 4.0 3.7 2.5 !# assign (resid 54 and name HA )(resid 54 and name HG1# ) 4.0 3.3 2.1 !# assign (resid 54 and name HA )(resid 54 and name HG2# ) 2.5 1.8 1.5 !# assign (resid 54 and name HN )(resid 54 and name HG1# ) 2.5 2.2 1.9 !# assign (resid 54 and name HN )(resid 54 and name HG2# ) 4.0 3.7 2.5 !# !Thr assign (resid 2 and name HG2# )(resid 2 and name HA ) 3.0 2.3 1.4 ! assign (resid 11 and name HG2# )(resid 11 and name HA ) 2.5 1.8 1.5 ! assign (resid 16 and name HG2# )(resid 16 and name HA ) 3.0 2.3 1.4 ! assign (resid 17 and name HG2# )(resid 17 and name HA ) 2.5 1.8 1.5 ! assign (resid 18 and name HG2# )(resid 18 and name HA ) 4.0 3.3 2.1 ! assign (resid 25 and name HG2# )(resid 25 and name HA ) 2.5 1.8 1.5 ! assign (resid 44 and name HG2# )(resid 44 and name HA ) 2.5 1.8 1.5 ! assign (resid 51 and name HG2# )(resid 51 and name HA ) 2.5 1.8 1.5 ! assign (resid 53 and name HG2# )(resid 53 and name HA ) 2.5 1.8 1.5 ! assign (resid 55 and name HG2# )(resid 55 and name HA ) 4.0 3.3 2.1 ! assign (resid 2 and name HG2# )(resid 2 and name HN ) 4.0 3.7 2.5 ! assign (resid 11 and name HG2# )(resid 11 and name HN ) 3.0 2.7 2.0 ! assign (resid 16 and name HG2# )(resid 16 and name HN ) 3.0 2.7 2.0 ! assign (resid 17 and name HG2# )(resid 17 and name HN ) 3.0 2.7 2.0 ! assign (resid 18 and name HG2# )(resid 18 and name HN ) 3.0 2.7 2.0 ! assign (resid 25 and name HG2# )(resid 25 and name HN ) 4.0 3.7 2.5 ! assign (resid 44 and name HG2# )(resid 44 and name HN ) 3.0 2.7 2.0 ! assign (resid 49 and name HG2# )(resid 49 and name HN ) 3.0 2.7 2.0 ! assign (resid 51 and name HG2# )(resid 51 and name HN ) 4.0 3.7 2.5 ! assign (resid 53 and name HG2# )(resid 53 and name HN ) 4.0 3.7 2.5 ! assign (resid 55 and name HG2# )(resid 55 and name HN ) 4.0 3.7 2.5 ! !Glu assign (resid 15 and name HN )(resid 15 and name HG# ) 4.0 3.2 2.0 !# assign (resid 15 and name HA )(resid 15 and name HG# ) 3.0 1.8 0.9 !# assign (resid 19 and name HN )(resid 19 and name HG# ) 4.0 3.2 2.0 !# assign (resid 19 and name HA )(resid 19 and name HG1 ) 4.0 2.8 1.6 !# assign (resid 19 and name HA )(resid 19 and name HG2 ) 4.0 2.8 1.6 !# assign (resid 27 and name HA )(resid 27 and name HG1 ) 3.0 1.8 0.9 !# assign (resid 27 and name HA )(resid 27 and name HG2 ) 2.5 1.3 0.8 !# assign (resid 27 and name HN )(resid 27 and name HG1 ) 2.5 1.7 1.2 !# assign (resid 27 and name HN )(resid 27 and name HG2 ) 4.0 3.2 2.0 !# assign (resid 42 and name HN )(resid 42 and name HG# ) 4.0 3.2 2.0 !# assign (resid 56 and name HN )(resid 56 and name HG# ) 3.0 2.2 1.3 !# assign (resid 56 and name HA )(resid 56 and name HG# ) 2.5 1.3 0.8 !# !Met assign (resid 1 and name HA )(resid 1 and name HG# ) 3.0 1.8 0.9 !# !Leu assign (resid 5 and name HA )(resid 5 and name HD2# ) 4.0 3.7 3.5 !# assign (resid 5 and name HA )(resid 5 and name HD1# ) 2.5 2.2 1.7 !# assign (resid 5 and name HA )(resid 5 and name HG ) 4.0 2.2 1.0 assign (resid 5 and name HN )(resid 5 and name HD2# ) 4.0 3.7 3.5 !# assign (resid 5 and name HN )(resid 5 and name HD1# ) 4.0 3.7 2.5 !# assign (resid 7 and name HA )(resid 7 and name HG ) 2.5 0.7 0.2 assign (resid 7 and name HN )(resid 7 and name HG ) 3.0 1.2 0.3 assign (resid 7 and name HA )(resid 7 and name HD2# ) 2.5 2.2 1.7 !# assign (resid 7 and name HN )(resid 7 and name HD1# ) 3.0 2.7 1.8 !# assign (resid 12 and name HD1# )(resid 12 and name HA ) 3.0 2.7 1.8 ! assign (resid 12 and name HD2# )(resid 12 and name HA ) 4.0 3.7 3.5 ! !Ile assign (resid 6 and name HN )(resid 6 and name HG11 ) 3.0 2.2 1.3 !# assign (resid 6 and name HN )(resid 6 and name HG12 ) 3.0 2.2 1.3 !# assign (resid 6 and name HN )(resid 6 and name HG2# ) 4.0 3.7 2.5 !# assign (resid 6 and name HA )(resid 6 and name HG2# ) 2.5 1.8 1.3 !# assign (resid 6 and name HA )(resid 6 and name HD# ) 4.0 3.7 2.5 !# assign (resid 6 and name HA )(resid 6 and name HG11 ) 3.0 1.8 0.9 !# assign (resid 6 and name HA )(resid 6 and name HG12 ) 3.0 1.8 0.9 !# assign (resid 6 and name HB )(resid 6 and name HD# ) 3.0 2.7 1.8 !# assign (resid 6 and name HB )(resid 6 and name HG11 ) 2.5 1.7 1.2 !# assign (resid 6 and name HB )(resid 6 and name HG12 ) 3.0 2.2 1.3 !# ! !Lys assign (resid 4 and name HA )(resid 4 and name HG# ) 2.5 1.3 0.8 !# assign (resid 10 and name HN )(resid 10 and name HG# ) 4.0 3.2 2.0 !# assign (resid 10 and name HN )(resid 10 and name HD# ) 4.0 3.2 2.0 !# assign (resid 13 and name HN )(resid 13 and name HG# ) 3.0 2.2 1.3 !# assign (resid 13 and name HA )(resid 13 and name HG# ) 2.5 1.3 0.8 !# assign (resid 28 and name HN )(resid 28 and name HG# ) 4.0 3.2 2.0 !# assign (resid 28 and name HA )(resid 28 and name HG# ) 3.0 1.8 0.9 !# assign (resid 31 and name HN )(resid 31 and name HG1 ) 4.0 3.2 2.0 !# assign (resid 31 and name HA )(resid 31 and name HG# ) 2.5 1.3 0.8 !# assign (resid 31 and name HA )(resid 31 and name HD# ) 4.0 3.2 2.0 !# assign (resid 31 and name HN )(resid 31 and name HG2 ) 4.0 3.2 2.0 !# assign (resid 50 and name HN )(resid 50 and name HG# ) 4.0 3.2 2.0 !# assign (resid 50 and name HN )(resid 50 and name HD# ) 4.0 3.2 2.0 !# assign (resid 50 and name HA )(resid 50 and name HG# ) 3.0 1.8 0.9 !# assign (resid 50 and name HA )(resid 50 and name HD# ) 4.0 3.2 2.0 !# assign (resid 50 and name HG# )(resid 50 and name HE# ) 4.0 4.2 3.0 ! !# !Gln and Asn side chain amides assign (resid 8 and name HD21 )(resid 8 and name HB1 ) 3.0 2.2 0.3 ! assign (resid 8 and name HD22 )(resid 8 and name HB2 ) 3.0 2.2 0.3 ! assign (resid 32 and name HA )(resid 32 and name HE21 ) 4.0 3.2 2.0 !# assign (resid 35 and name HA )(resid 35 and name HD21 ) 4.0 3.2 1.0 !# assign (resid 35 and name HD21 )(resid 35 and name HB# ) 4.0 4.2 2.0 ! !# assign (resid 37 and name HD21 )(resid 37 and name HB2 ) 2.5 1.7 0.2 ! assign (resid 37 and name HD21 )(resid 37 and name HB1 ) 4.0 3.2 1.0 ! assign (resid 37 and name HD22 )(resid 37 and name HB2 ) 4.0 3.2 1.0 ! !aromatic assign (resid 3 and name HD1 )(resid 3 and name HN ) 3.0 1.2 0.3 assign (resid 30 and name HD2 )(resid 30 and name HN ) 3.0 1.2 0.5 assign (resid 33 and name HD1 )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 33 and name HD2 )(resid 33 and name HN ) 4.0 2.2 1.0 assign (resid 43 and name HD1 )(resid 43 and name HN ) 3.0 1.2 0.3 assign (resid 52 and name HD2 )(resid 52 and name HN ) 3.0 1.2 0.3 assign (resid 3 and name HD2 )(resid 3 and name HA ) 3.0 1.2 0.3 assign (resid 30 and name HD1 )(resid 30 and name HA ) 2.5 0.7 0.2 assign (resid 33 and name HD2 )(resid 33 and name HA ) 3.0 1.2 0.3 assign (resid 43 and name HD1 )(resid 43 and name HA ) 3.0 1.2 0.5 assign (resid 43 and name HE3 )(resid 43 and name HA ) 3.0 1.2 0.5 assign (resid 45 and name HD# )(resid 45 and name HA ) 3.0 3.2 2.3 ! assign (resid 52 and name HD# )(resid 52 and name HA ) 3.0 3.2 2.3 ! assign (resid 3 and name HD2 )(resid 3 and name HB1 ) 2.5 0.7 0.2 assign (resid 3 and name HD1 )(resid 3 and name HB2 ) 2.5 0.7 0.2 assign (resid 30 and name HD1 )(resid 30 and name HB1 ) 2.5 0.7 0.2 assign (resid 30 and name HD2 )(resid 30 and name HB2 ) 3.0 1.2 0.3 assign (resid 33 and name HD2 )(resid 33 and name HB2 ) 2.5 0.7 0.2 assign (resid 33 and name HD1 )(resid 33 and name HB1 ) 2.5 0.7 0.2 assign (resid 43 and name HE3 )(resid 43 and name HB1 ) 2.5 0.7 0.2 assign (resid 43 and name HD1 )(resid 43 and name HB2 ) 2.5 0.7 0.2 assign (resid 45 and name HD2 )(resid 45 and name HB2 ) 4.0 2.2 1.0 assign (resid 45 and name HD1 )(resid 45 and name HB1 ) 3.0 1.2 0.3 assign (resid 52 and name HD2 )(resid 52 and name HB2 ) 3.0 1.2 0.3 assign (resid 52 and name HD1 )(resid 52 and name HB1 ) 2.5 0.7 0.2 ! !hbonds assign (resid 20 and name N )(resid 1 and name O ) 3.3 0.8 0.2 assign (resid 3 and name N )(resid 18 and name O ) 3.3 0.8 0.2 assign (resid 18 and name N )(resid 3 and name O ) 3.3 0.8 0.2 assign (resid 5 and name N )(resid 16 and name O ) 3.3 0.8 0.2 assign (resid 16 and name N )(resid 5 and name O ) 3.3 0.8 0.2 assign (resid 7 and name N )(resid 14 and name O ) 3.3 0.8 0.2 assign (resid 14 and name N )(resid 7 and name O ) 3.3 0.8 0.2 assign (resid 9 and name N )(resid 12 and name O ) 3.3 0.8 0.2 assign (resid 12 and name N )(resid 9 and name O ) 3.3 0.8 0.2 assign (resid 4 and name N )(resid 50 and name O ) 3.3 0.8 0.2 assign (resid 52 and name N )(resid 4 and name O ) 3.3 0.8 0.2 assign (resid 6 and name N )(resid 52 and name O ) 3.3 0.8 0.2 assign (resid 54 and name N )(resid 6 and name O ) 3.3 0.8 0.2 assign (resid 8 and name N )(resid 54 and name O ) 3.3 0.8 0.2 assign (resid 42 and name N )(resid 55 and name O ) 3.3 0.8 0.2 assign (resid 55 and name N )(resid 42 and name O ) 3.3 0.8 0.2 assign (resid 44 and name N )(resid 53 and name O ) 3.3 0.8 0.2 assign (resid 53 and name N )(resid 44 and name O ) 3.3 0.8 0.2 assign (resid 46 and name N )(resid 51 and name O ) 3.3 0.8 0.2 assign (resid 50 and name N )(resid 46 and name O ) 3.3 0.8 0.2 assign (resid 51 and name N )(resid 46 and name O ) 3.3 0.8 0.2 assign (resid 22 and name O )(resid 26 and name N ) 3.3 0.8 0.2 assign (resid 23 and name O )(resid 27 and name N ) 3.3 0.8 0.2 assign (resid 24 and name O )(resid 28 and name N ) 3.3 0.8 0.2 assign (resid 25 and name O )(resid 29 and name N ) 3.3 0.8 0.2 assign (resid 26 and name O )(resid 30 and name N ) 3.3 0.8 0.2 assign (resid 27 and name O )(resid 31 and name N ) 3.3 0.8 0.2 assign (resid 28 and name O )(resid 32 and name N ) 3.3 0.8 0.2 assign (resid 29 and name O )(resid 33 and name N ) 3.3 0.8 0.2 assign (resid 30 and name O )(resid 34 and name N ) 3.3 0.8 0.2 assign (resid 31 and name O )(resid 35 and name N ) 3.3 0.8 0.2 assign (resid 34 and name O )(resid 39 and name N ) 3.3 0.8 0.2 assign (resid 22 and name OD2 )(resid 25 and name N ) 3.3 0.8 0.2 assign (resid 20 and name HN )(resid 1 and name O ) 2.3 0.8 0.2 assign (resid 3 and name HN )(resid 18 and name O ) 2.3 0.8 0.2 assign (resid 18 and name HN )(resid 3 and name O ) 2.3 0.8 0.2 assign (resid 5 and name HN )(resid 16 and name O ) 2.3 0.8 0.2 assign (resid 16 and name HN )(resid 5 and name O ) 2.3 0.8 0.2 assign (resid 7 and name HN )(resid 14 and name O ) 2.3 0.8 0.2 assign (resid 14 and name HN )(resid 7 and name O ) 2.3 0.8 0.2 assign (resid 9 and name HN )(resid 12 and name O ) 2.3 0.8 0.2 assign (resid 12 and name HN )(resid 9 and name O ) 2.3 0.8 0.2 assign (resid 4 and name HN )(resid 50 and name O ) 2.3 0.8 0.2 assign (resid 52 and name HN )(resid 4 and name O ) 2.3 0.8 0.2 assign (resid 6 and name HN )(resid 52 and name O ) 2.3 0.8 0.2 assign (resid 54 and name HN )(resid 6 and name O ) 2.3 0.8 0.2 assign (resid 8 and name HN )(resid 54 and name O ) 2.3 0.8 0.2 assign (resid 42 and name HN )(resid 55 and name O ) 2.3 0.8 0.2 assign (resid 55 and name HN )(resid 42 and name O ) 2.3 0.8 0.2 assign (resid 44 and name HN )(resid 53 and name O ) 2.3 0.8 0.2 assign (resid 53 and name HN )(resid 44 and name O ) 2.3 0.8 0.2 assign (resid 46 and name HN )(resid 51 and name O ) 2.3 0.8 0.2 assign (resid 50 and name HN )(resid 46 and name O ) 2.3 0.8 0.2 assign (resid 51 and name HN )(resid 46 and name O ) 2.3 0.8 0.2 assign (resid 22 and name O )(resid 26 and name HN ) 2.3 0.8 0.2 assign (resid 23 and name O )(resid 27 and name HN ) 2.3 0.8 0.2 assign (resid 24 and name O )(resid 28 and name HN ) 2.3 0.8 0.2 assign (resid 25 and name O )(resid 29 and name HN ) 2.3 0.8 0.2 assign (resid 26 and name O )(resid 30 and name HN ) 2.3 0.8 0.2 assign (resid 27 and name O )(resid 31 and name HN ) 2.3 0.8 0.2 assign (resid 28 and name O )(resid 32 and name HN ) 2.3 0.8 0.2 assign (resid 29 and name O )(resid 33 and name HN ) 2.3 0.8 0.2 assign (resid 30 and name O )(resid 34 and name HN ) 2.3 0.8 0.2 assign (resid 31 and name O )(resid 35 and name HN ) 2.3 0.8 0.2 assign (resid 34 and name O )(resid 39 and name HN ) 2.3 0.8 0.2 assign (resid 22 and name OD2 )(resid 25 and name HN ) 2.3 0.8 0.2 assign (resid 46 and name OD2 )(resid 48 and name HN ) 2.3 0.8 0.2 assign (resid 46 and name OD2 )(resid 48 and name N ) 3.3 0.8 0.2 !assign (resid 39 and name o) (resid 43 and name ne1) 3.3 0.8 0.2 !assign (resid 39 and name o) (resid 43 and name he1) 2.3 0.8 0.2 set message=on echo=on end end flags exclude * include noe end noe ceiling=1000 averaging * cent potential * square sqconstant * 1. sqexponent * 2 scale * 50. end energy end noe predict mode=assign bounds=2.7 bounds=3.3 bounds=5. bounds=6. scramble=0. unique=true end print thres=0.2 end energy end set seed=123466 end noe predict mode=assign bounds=2.7 bounds=3.3 bounds=5. bounds=6. scramble=0.5 unique=true end print thres=0.3 end energy end noe predict mode=assign bounds=2.7 bounds=3.3 bounds=5. bounds=6. scramble=1. unique=true end print thres=0.4 end energy end noe predict mode=assign bounds=2.7 bounds=3.3 bounds=5. bounds=6. scramble=1. unique=true end print thres=0.4 end energy end noe partition=10 end noe cv=0 end energy end evaluate ($olde=$noe) evaluate ($tote=0.) noe cv=1 end energy end evaluate ($tote=$tote+$noe) noe cv=2 end energy end evaluate ($tote=$tote+$noe) noe cv=3 end energy end evaluate ($tote=$tote+$noe) noe cv=4 end energy end evaluate ($tote=$tote+$noe) noe cv=5 end energy end evaluate ($tote=$tote+$noe) noe cv=6 end energy end evaluate ($tote=$tote+$noe) noe cv=7 end energy end evaluate ($tote=$tote+$noe) noe cv=8 end energy end evaluate ($tote=$tote+$noe) noe cv=9 end energy end evaluate ($tote=$tote+$noe) noe cv=10 end energy end evaluate ($tote=$tote+$noe) evaluate ($tote=$tote/9) display $olde $tote noe partition=2 cv=1 predict mode=assign bypass=true output=noetest41.dat end close noetest41.dat end cv=2 predict mode=assign bypass=true output=noetest42.dat end close noetest42.dat end reset nres=3000 set message=off echo=off end @noetest41.dat @noetest42.dat set message=on echo=on end ceiling=1000 averaging * cent potential * square sqconstant * 1. sqexponent * 2 scale * 50. end energy end stop