remarks file rxfinite.inp remarks tests for finite difference and selection for NMR relaxation refinement {====>} evaluate ($init_t = 300) {* initial annealing temperature, in K *} {====>} evaluate ($high_steps = 2000 ) {* total number of steps at high temp *} evaluate ($seed = 12344332124) parameter {* read the parameter file *} {====>} @TOPPAR:parallhdg.pro nbonds atom nbxmod -3 tolerance 0.5 wmin 1.5 repel 0.80 rcon 4.0 rexp 2 cutnb 5.0 end end {====>} structure PSF 3 !NTITLE REMARKS FILENAME="generate.psf" REMARKS CMTI-I, 1st structure REMARKS DATE:28-Feb-93 12:52:14 created by user: brunger 436 !NATOM 1 1 ARG CA CT 0.220000 12.0110 0 2 1 ARG HA HA 0.100000 1.00800 0 3 1 ARG CB CT -0.200000 12.0110 0 4 1 ARG HB1 HA 0.100000 1.00800 0 5 1 ARG HB2 HA 0.100000 1.00800 0 6 1 ARG CG CT -0.200000 12.0110 0 7 1 ARG HG1 HA 0.100000 1.00800 0 8 1 ARG HG2 HA 0.100000 1.00800 0 9 1 ARG CD CT -0.100000 12.0110 0 10 1 ARG HD1 HA 0.150000 1.00800 0 11 1 ARG HD2 HA 0.150000 1.00800 0 12 1 ARG NE NH1 -0.600000 14.0070 0 13 1 ARG HE H 0.400000 1.00800 0 14 1 ARG CZ C 0.600000 12.0110 0 15 1 ARG NH1 NC2 -0.600000 14.0070 0 16 1 ARG HH11 HC 0.400000 1.00800 0 17 1 ARG HH12 HC 0.400000 1.00800 0 18 1 ARG NH2 NC2 -0.600000 14.0070 0 19 1 ARG HH21 HC 0.400000 1.00800 0 20 1 ARG HH22 HC 0.400000 1.00800 0 21 1 ARG C C 0.480000 12.0110 0 22 1 ARG O O -0.480000 15.9990 0 23 1 ARG N NH3 -0.100000 14.0070 0 24 1 ARG HT1 HC 0.260000 1.00800 0 25 1 ARG HT2 HC 0.260000 1.00800 0 26 1 ARG HT3 HC 0.260000 1.00800 0 27 2 VAL N NH1 -0.360000 14.0070 0 28 2 VAL HN H 0.260000 1.00800 0 29 2 VAL CA CT 0.000000E+00 12.0110 0 30 2 VAL HA HA 0.100000 1.00800 0 31 2 VAL CB CT -0.100000 12.0110 0 32 2 VAL HB HA 0.100000 1.00800 0 33 2 VAL CG1 CT -0.300000 12.0110 0 34 2 VAL HG11 HA 0.100000 1.00800 0 35 2 VAL HG12 HA 0.100000 1.00800 0 36 2 VAL HG13 HA 0.100000 1.00800 0 37 2 VAL CG2 CT -0.300000 12.0110 0 38 2 VAL HG21 HA 0.100000 1.00800 0 39 2 VAL HG22 HA 0.100000 1.00800 0 40 2 VAL HG23 HA 0.100000 1.00800 0 41 2 VAL C C 0.480000 12.0110 0 42 2 VAL O O -0.480000 15.9990 0 43 3 CYS N NH1 -0.360000 14.0070 0 44 3 CYS HN H 0.260000 1.00800 0 45 3 CYS CA CT 0.000000E+00 12.0110 0 46 3 CYS HA HA 0.100000 1.00800 0 47 3 CYS HB1 HA 0.100000 1.00800 0 48 3 CYS HB2 HA 0.100000 1.00800 0 49 3 CYS C C 0.480000 12.0110 0 50 3 CYS O O -0.480000 15.9990 0 51 3 CYS CB CT 0.200000 12.0110 0 52 3 CYS SG S -0.200000 32.0600 0 53 4 PRO N N -0.360000 14.0070 0 54 4 PRO CA CT 0.000000E+00 12.0110 0 55 4 PRO HA HA 0.100000 1.00800 0 56 4 PRO CB CT -0.200000 12.0110 0 57 4 PRO HB1 HA 0.100000 1.00800 0 58 4 PRO HB2 HA 0.100000 1.00800 0 59 4 PRO CG CT -0.200000 12.0110 0 60 4 PRO HG1 HA 0.100000 1.00800 0 61 4 PRO HG2 HA 0.100000 1.00800 0 62 4 PRO CD CT 0.600000E-01 12.0110 0 63 4 PRO HD1 HA 0.100000 1.00800 0 64 4 PRO HD2 HA 0.100000 1.00800 0 65 4 PRO C C 0.480000 12.0110 0 66 4 PRO O O -0.480000 15.9990 0 67 5 ARG N NH1 -0.360000 14.0070 0 68 5 ARG HN H 0.260000 1.00800 0 69 5 ARG CA CT 0.000000E+00 12.0110 0 70 5 ARG HA HA 0.100000 1.00800 0 71 5 ARG CB CT -0.200000 12.0110 0 72 5 ARG HB1 HA 0.100000 1.00800 0 73 5 ARG HB2 HA 0.100000 1.00800 0 74 5 ARG CG CT -0.200000 12.0110 0 75 5 ARG HG1 HA 0.100000 1.00800 0 76 5 ARG HG2 HA 0.100000 1.00800 0 77 5 ARG CD CT -0.100000 12.0110 0 78 5 ARG HD1 HA 0.150000 1.00800 0 79 5 ARG HD2 HA 0.150000 1.00800 0 80 5 ARG NE NH1 -0.600000 14.0070 0 81 5 ARG HE H 0.400000 1.00800 0 82 5 ARG CZ C 0.600000 12.0110 0 83 5 ARG NH1 NC2 -0.600000 14.0070 0 84 5 ARG HH11 HC 0.400000 1.00800 0 85 5 ARG HH12 HC 0.400000 1.00800 0 86 5 ARG NH2 NC2 -0.600000 14.0070 0 87 5 ARG HH21 HC 0.400000 1.00800 0 88 5 ARG HH22 HC 0.400000 1.00800 0 89 5 ARG C C 0.480000 12.0110 0 90 5 ARG O O -0.480000 15.9990 0 91 6 ILE N NH1 -0.360000 14.0070 0 92 6 ILE HN H 0.260000 1.00800 0 93 6 ILE CA CT 0.000000E+00 12.0110 0 94 6 ILE HA HA 0.100000 1.00800 0 95 6 ILE CB CT -0.100000 12.0110 0 96 6 ILE HB HA 0.100000 1.00800 0 97 6 ILE CG1 CT -0.200000 12.0110 0 98 6 ILE HG11 HA 0.100000 1.00800 0 99 6 ILE HG12 HA 0.100000 1.00800 0 100 6 ILE CG2 CT -0.300000 12.0110 0 101 6 ILE HG21 HA 0.100000 1.00800 0 102 6 ILE HG22 HA 0.100000 1.00800 0 103 6 ILE HG23 HA 0.100000 1.00800 0 104 6 ILE CD1 CT -0.300000 12.0110 0 105 6 ILE HD11 HA 0.100000 1.00800 0 106 6 ILE HD12 HA 0.100000 1.00800 0 107 6 ILE HD13 HA 0.100000 1.00800 0 108 6 ILE C C 0.480000 12.0110 0 109 6 ILE O O -0.480000 15.9990 0 110 7 LEU N NH1 -0.360000 14.0070 0 111 7 LEU HN H 0.260000 1.00800 0 112 7 LEU CA CT 0.000000E+00 12.0110 0 113 7 LEU HA HA 0.100000 1.00800 0 114 7 LEU CB CT -0.200000 12.0110 0 115 7 LEU HB1 HA 0.100000 1.00800 0 116 7 LEU HB2 HA 0.100000 1.00800 0 117 7 LEU CG CT -0.100000 12.0110 0 118 7 LEU HG HA 0.100000 1.00800 0 119 7 LEU CD1 CT -0.300000 12.0110 0 120 7 LEU HD11 HA 0.100000 1.00800 0 121 7 LEU HD12 HA 0.100000 1.00800 0 122 7 LEU HD13 HA 0.100000 1.00800 0 123 7 LEU CD2 CT -0.300000 12.0110 0 124 7 LEU HD21 HA 0.100000 1.00800 0 125 7 LEU HD22 HA 0.100000 1.00800 0 126 7 LEU HD23 HA 0.100000 1.00800 0 127 7 LEU C C 0.480000 12.0110 0 128 7 LEU O O -0.480000 15.9990 0 129 8 MET N NH1 -0.360000 14.0070 0 130 8 MET HN H 0.260000 1.00800 0 131 8 MET CA CT 0.000000E+00 12.0110 0 132 8 MET HA HA 0.100000 1.00800 0 133 8 MET CB CT -0.200000 12.0110 0 134 8 MET HB1 HA 0.100000 1.00800 0 135 8 MET HB2 HA 0.100000 1.00800 0 136 8 MET CG CT -0.115000 12.0110 0 137 8 MET HG1 HA 0.100000 1.00800 0 138 8 MET HG2 HA 0.100000 1.00800 0 139 8 MET SD S -0.170000 32.0600 0 140 8 MET CE CT -0.215000 12.0110 0 141 8 MET HE1 HA 0.100000 1.00800 0 142 8 MET HE2 HA 0.100000 1.00800 0 143 8 MET HE3 HA 0.100000 1.00800 0 144 8 MET C C 0.480000 12.0110 0 145 8 MET O O -0.480000 15.9990 0 146 9 GLU N NH1 -0.360000 14.0070 0 147 9 GLU HN H 0.260000 1.00800 0 148 9 GLU CA CT 0.000000E+00 12.0110 0 149 9 GLU HA HA 0.100000 1.00800 0 150 9 GLU CB CT -0.200000 12.0110 0 151 9 GLU HB1 HA 0.100000 1.00800 0 152 9 GLU HB2 HA 0.100000 1.00800 0 153 9 GLU CG CT -0.450000 12.0110 0 154 9 GLU HG1 HA 0.100000 1.00800 0 155 9 GLU HG2 HA 0.100000 1.00800 0 156 9 GLU CD C 0.490000 12.0110 0 157 9 GLU OE1 OC -0.620000 15.9990 0 158 9 GLU OE2 OC -0.620000 15.9990 0 159 9 GLU C C 0.480000 12.0110 0 160 9 GLU O O -0.480000 15.9990 0 161 10 CYS N NH1 -0.360000 14.0070 0 162 10 CYS HN H 0.260000 1.00800 0 163 10 CYS CA CT 0.000000E+00 12.0110 0 164 10 CYS HA HA 0.100000 1.00800 0 165 10 CYS HB1 HA 0.100000 1.00800 0 166 10 CYS HB2 HA 0.100000 1.00800 0 167 10 CYS C C 0.480000 12.0110 0 168 10 CYS O O -0.480000 15.9990 0 169 10 CYS CB CT 0.200000 12.0110 0 170 10 CYS SG S -0.200000 32.0600 0 171 11 LYS N NH1 -0.360000 14.0070 0 172 11 LYS HN H 0.260000 1.00800 0 173 11 LYS CA CT 0.000000E+00 12.0110 0 174 11 LYS HA HA 0.100000 1.00800 0 175 11 LYS CB CT -0.200000 12.0110 0 176 11 LYS HB1 HA 0.100000 1.00800 0 177 11 LYS HB2 HA 0.100000 1.00800 0 178 11 LYS CG CT -0.200000 12.0110 0 179 11 LYS HG1 HA 0.100000 1.00800 0 180 11 LYS HG2 HA 0.100000 1.00800 0 181 11 LYS CD CT -0.200000 12.0110 0 182 11 LYS HD1 HA 0.100000 1.00800 0 183 11 LYS HD2 HA 0.100000 1.00800 0 184 11 LYS CE CT 0.305000 12.0110 0 185 11 LYS HE1 HA 0.100000 1.00800 0 186 11 LYS HE2 HA 0.100000 1.00800 0 187 11 LYS NZ NH3 -0.810000 14.0070 0 188 11 LYS HZ1 HC 0.435000 1.00800 0 189 11 LYS HZ2 HC 0.435000 1.00800 0 190 11 LYS HZ3 HC 0.435000 1.00800 0 191 11 LYS C C 0.480000 12.0110 0 192 11 LYS O O -0.480000 15.9990 0 193 12 LYS N NH1 -0.360000 14.0070 0 194 12 LYS HN H 0.260000 1.00800 0 195 12 LYS CA CT 0.000000E+00 12.0110 0 196 12 LYS HA HA 0.100000 1.00800 0 197 12 LYS CB CT -0.200000 12.0110 0 198 12 LYS HB1 HA 0.100000 1.00800 0 199 12 LYS HB2 HA 0.100000 1.00800 0 200 12 LYS CG CT -0.200000 12.0110 0 201 12 LYS HG1 HA 0.100000 1.00800 0 202 12 LYS HG2 HA 0.100000 1.00800 0 203 12 LYS CD CT -0.200000 12.0110 0 204 12 LYS HD1 HA 0.100000 1.00800 0 205 12 LYS HD2 HA 0.100000 1.00800 0 206 12 LYS CE CT 0.305000 12.0110 0 207 12 LYS HE1 HA 0.100000 1.00800 0 208 12 LYS HE2 HA 0.100000 1.00800 0 209 12 LYS NZ NH3 -0.810000 14.0070 0 210 12 LYS HZ1 HC 0.435000 1.00800 0 211 12 LYS HZ2 HC 0.435000 1.00800 0 212 12 LYS HZ3 HC 0.435000 1.00800 0 213 12 LYS C C 0.480000 12.0110 0 214 12 LYS O O -0.480000 15.9990 0 215 13 ASP N NH1 -0.360000 14.0070 0 216 13 ASP HN H 0.260000 1.00800 0 217 13 ASP CA CT 0.000000E+00 12.0110 0 218 13 ASP HA HA 0.100000 1.00800 0 219 13 ASP CB CT -0.450000 12.0110 0 220 13 ASP HB1 HA 0.100000 1.00800 0 221 13 ASP HB2 HA 0.100000 1.00800 0 222 13 ASP CG C 0.490000 12.0110 0 223 13 ASP OD1 OC -0.620000 15.9990 0 224 13 ASP OD2 OC -0.620000 15.9990 0 225 13 ASP C C 0.480000 12.0110 0 226 13 ASP O O -0.480000 15.9990 0 227 14 SER N NH1 -0.360000 14.0070 0 228 14 SER HN H 0.260000 1.00800 0 229 14 SER CA CT 0.000000E+00 12.0110 0 230 14 SER HA HA 0.100000 1.00800 0 231 14 SER CB CT 0.800000E-01 12.0110 0 232 14 SER HB1 HA 0.100000 1.00800 0 233 14 SER HB2 HA 0.100000 1.00800 0 234 14 SER OG OH -0.680000 15.9990 0 235 14 SER HG H 0.400000 1.00800 0 236 14 SER C C 0.480000 12.0110 0 237 14 SER O O -0.480000 15.9990 0 238 15 ASP N NH1 -0.360000 14.0070 0 239 15 ASP HN H 0.260000 1.00800 0 240 15 ASP CA CT 0.000000E+00 12.0110 0 241 15 ASP HA HA 0.100000 1.00800 0 242 15 ASP CB CT -0.450000 12.0110 0 243 15 ASP HB1 HA 0.100000 1.00800 0 244 15 ASP HB2 HA 0.100000 1.00800 0 245 15 ASP CG C 0.490000 12.0110 0 246 15 ASP OD1 OC -0.620000 15.9990 0 247 15 ASP OD2 OC -0.620000 15.9990 0 248 15 ASP C C 0.480000 12.0110 0 249 15 ASP O O -0.480000 15.9990 0 250 16 CYS N NH1 -0.360000 14.0070 0 251 16 CYS HN H 0.260000 1.00800 0 252 16 CYS CA CT 0.000000E+00 12.0110 0 253 16 CYS HA HA 0.100000 1.00800 0 254 16 CYS HB1 HA 0.100000 1.00800 0 255 16 CYS HB2 HA 0.100000 1.00800 0 256 16 CYS C C 0.480000 12.0110 0 257 16 CYS O O -0.480000 15.9990 0 258 16 CYS CB CT 0.200000 12.0110 0 259 16 CYS SG S -0.200000 32.0600 0 260 17 LEU N NH1 -0.360000 14.0070 0 261 17 LEU HN H 0.260000 1.00800 0 262 17 LEU CA CT 0.000000E+00 12.0110 0 263 17 LEU HA HA 0.100000 1.00800 0 264 17 LEU CB CT -0.200000 12.0110 0 265 17 LEU HB1 HA 0.100000 1.00800 0 266 17 LEU HB2 HA 0.100000 1.00800 0 267 17 LEU CG CT -0.100000 12.0110 0 268 17 LEU HG HA 0.100000 1.00800 0 269 17 LEU CD1 CT -0.300000 12.0110 0 270 17 LEU HD11 HA 0.100000 1.00800 0 271 17 LEU HD12 HA 0.100000 1.00800 0 272 17 LEU HD13 HA 0.100000 1.00800 0 273 17 LEU CD2 CT -0.300000 12.0110 0 274 17 LEU HD21 HA 0.100000 1.00800 0 275 17 LEU HD22 HA 0.100000 1.00800 0 276 17 LEU HD23 HA 0.100000 1.00800 0 277 17 LEU C C 0.480000 12.0110 0 278 17 LEU O O -0.480000 15.9990 0 279 18 ALA N NH1 -0.360000 14.0070 0 280 18 ALA HN H 0.260000 1.00800 0 281 18 ALA CA CT 0.000000E+00 12.0110 0 282 18 ALA HA HA 0.100000 1.00800 0 283 18 ALA CB CT -0.300000 12.0110 0 284 18 ALA HB1 HA 0.100000 1.00800 0 285 18 ALA HB2 HA 0.100000 1.00800 0 286 18 ALA HB3 HA 0.100000 1.00800 0 287 18 ALA C C 0.480000 12.0110 0 288 18 ALA O O -0.480000 15.9990 0 289 19 GLU N NH1 -0.360000 14.0070 0 290 19 GLU HN H 0.260000 1.00800 0 291 19 GLU CA CT 0.000000E+00 12.0110 0 292 19 GLU HA HA 0.100000 1.00800 0 293 19 GLU CB CT -0.200000 12.0110 0 294 19 GLU HB1 HA 0.100000 1.00800 0 295 19 GLU HB2 HA 0.100000 1.00800 0 296 19 GLU CG CT -0.450000 12.0110 0 297 19 GLU HG1 HA 0.100000 1.00800 0 298 19 GLU HG2 HA 0.100000 1.00800 0 299 19 GLU CD C 0.490000 12.0110 0 300 19 GLU OE1 OC -0.620000 15.9990 0 301 19 GLU OE2 OC -0.620000 15.9990 0 302 19 GLU C C 0.480000 12.0110 0 303 19 GLU O O -0.480000 15.9990 0 304 20 CYS N NH1 -0.360000 14.0070 0 305 20 CYS HN H 0.260000 1.00800 0 306 20 CYS CA CT 0.000000E+00 12.0110 0 307 20 CYS HA HA 0.100000 1.00800 0 308 20 CYS HB1 HA 0.100000 1.00800 0 309 20 CYS HB2 HA 0.100000 1.00800 0 310 20 CYS C C 0.480000 12.0110 0 311 20 CYS O O -0.480000 15.9990 0 312 20 CYS CB CT 0.200000 12.0110 0 313 20 CYS SG S -0.200000 32.0600 0 314 21 VAL N NH1 -0.360000 14.0070 0 315 21 VAL HN H 0.260000 1.00800 0 316 21 VAL CA CT 0.000000E+00 12.0110 0 317 21 VAL HA HA 0.100000 1.00800 0 318 21 VAL CB CT -0.100000 12.0110 0 319 21 VAL HB HA 0.100000 1.00800 0 320 21 VAL CG1 CT -0.300000 12.0110 0 321 21 VAL HG11 HA 0.100000 1.00800 0 322 21 VAL HG12 HA 0.100000 1.00800 0 323 21 VAL HG13 HA 0.100000 1.00800 0 324 21 VAL CG2 CT -0.300000 12.0110 0 325 21 VAL HG21 HA 0.100000 1.00800 0 326 21 VAL HG22 HA 0.100000 1.00800 0 327 21 VAL HG23 HA 0.100000 1.00800 0 328 21 VAL C C 0.480000 12.0110 0 329 21 VAL O O -0.480000 15.9990 0 330 22 CYS N NH1 -0.360000 14.0070 0 331 22 CYS HN H 0.260000 1.00800 0 332 22 CYS CA CT 0.000000E+00 12.0110 0 333 22 CYS HA HA 0.100000 1.00800 0 334 22 CYS HB1 HA 0.100000 1.00800 0 335 22 CYS HB2 HA 0.100000 1.00800 0 336 22 CYS C C 0.480000 12.0110 0 337 22 CYS O O -0.480000 15.9990 0 338 22 CYS CB CT 0.200000 12.0110 0 339 22 CYS SG S -0.200000 32.0600 0 340 23 LEU N NH1 -0.360000 14.0070 0 341 23 LEU HN H 0.260000 1.00800 0 342 23 LEU CA CT 0.000000E+00 12.0110 0 343 23 LEU HA HA 0.100000 1.00800 0 344 23 LEU CB CT -0.200000 12.0110 0 345 23 LEU HB1 HA 0.100000 1.00800 0 346 23 LEU HB2 HA 0.100000 1.00800 0 347 23 LEU CG CT -0.100000 12.0110 0 348 23 LEU HG HA 0.100000 1.00800 0 349 23 LEU CD1 CT -0.300000 12.0110 0 350 23 LEU HD11 HA 0.100000 1.00800 0 351 23 LEU HD12 HA 0.100000 1.00800 0 352 23 LEU HD13 HA 0.100000 1.00800 0 353 23 LEU CD2 CT -0.300000 12.0110 0 354 23 LEU HD21 HA 0.100000 1.00800 0 355 23 LEU HD22 HA 0.100000 1.00800 0 356 23 LEU HD23 HA 0.100000 1.00800 0 357 23 LEU C C 0.480000 12.0110 0 358 23 LEU O O -0.480000 15.9990 0 359 24 GLU N NH1 -0.360000 14.0070 0 360 24 GLU HN H 0.260000 1.00800 0 361 24 GLU CA CT 0.000000E+00 12.0110 0 362 24 GLU HA HA 0.100000 1.00800 0 363 24 GLU CB CT -0.200000 12.0110 0 364 24 GLU HB1 HA 0.100000 1.00800 0 365 24 GLU HB2 HA 0.100000 1.00800 0 366 24 GLU CG CT -0.450000 12.0110 0 367 24 GLU HG1 HA 0.100000 1.00800 0 368 24 GLU HG2 HA 0.100000 1.00800 0 369 24 GLU CD C 0.490000 12.0110 0 370 24 GLU OE1 OC -0.620000 15.9990 0 371 24 GLU OE2 OC -0.620000 15.9990 0 372 24 GLU C C 0.480000 12.0110 0 373 24 GLU O O -0.480000 15.9990 0 374 25 HIS N NH1 -0.360000 14.0070 0 375 25 HIS HN H 0.260000 1.00800 0 376 25 HIS CA CT 0.000000E+00 12.0110 0 377 25 HIS HA HA 0.100000 1.00800 0 378 25 HIS CB CT -0.200000 12.0110 0 379 25 HIS HB1 HA 0.100000 1.00800 0 380 25 HIS HB2 HA 0.100000 1.00800 0 381 25 HIS CG CC 0.500000E-01 12.0110 0 382 25 HIS ND1 NA -0.400000 14.0070 0 383 25 HIS HD1 H 0.400000 1.00800 0 384 25 HIS CD2 CV -0.140000 12.0110 0 385 25 HIS HD2 HA 0.140000 1.00800 0 386 25 HIS CE1 CR -0.140000 12.0110 0 387 25 HIS HE1 HA 0.140000 1.00800 0 388 25 HIS NE2 NB -0.500000E-01 14.0070 0 389 25 HIS C C 0.480000 12.0110 0 390 25 HIS O O -0.480000 15.9990 0 391 26 GLY N NH1 -0.360000 14.0070 0 392 26 GLY HN H 0.260000 1.00800 0 393 26 GLY CA CT -0.100000 12.0110 0 394 26 GLY HA1 HA 0.100000 1.00800 0 395 26 GLY HA2 HA 0.100000 1.00800 0 396 26 GLY C C 0.480000 12.0110 0 397 26 GLY O O -0.480000 15.9990 0 398 27 TYR N NH1 -0.360000 14.0070 0 399 27 TYR HN H 0.260000 1.00800 0 400 27 TYR CA CT 0.000000E+00 12.0110 0 401 27 TYR HA HA 0.100000 1.00800 0 402 27 TYR CB CT -0.200000 12.0110 0 403 27 TYR HB1 HA 0.100000 1.00800 0 404 27 TYR HB2 HA 0.100000 1.00800 0 405 27 TYR CG CA 0.000000E+00 12.0110 0 406 27 TYR CD1 CA -0.140000 12.0110 0 407 27 TYR HD1 HA 0.140000 1.00800 0 408 27 TYR CD2 CA -0.140000 12.0110 0 409 27 TYR HD2 HA 0.140000 1.00800 0 410 27 TYR CE1 CA -0.140000 12.0110 0 411 27 TYR HE1 HA 0.140000 1.00800 0 412 27 TYR CE2 CA -0.140000 12.0110 0 413 27 TYR HE2 HA 0.140000 1.00800 0 414 27 TYR CZ C 0.200000 12.0110 0 415 27 TYR OH OH -0.600000 15.9990 0 416 27 TYR HH H 0.400000 1.00800 0 417 27 TYR C C 0.480000 12.0110 0 418 27 TYR O O -0.480000 15.9990 0 419 28 CYS N NH1 -0.360000 14.0070 0 420 28 CYS HN H 0.260000 1.00800 0 421 28 CYS CA CT 0.000000E+00 12.0110 0 422 28 CYS HA HA 0.100000 1.00800 0 423 28 CYS HB1 HA 0.100000 1.00800 0 424 28 CYS HB2 HA 0.100000 1.00800 0 425 28 CYS C C 0.480000 12.0110 0 426 28 CYS O O -0.480000 15.9990 0 427 28 CYS CB CT 0.200000 12.0110 0 428 28 CYS SG S -0.200000 32.0600 0 429 29 GLY N NH1 -0.360000 14.0070 0 430 29 GLY HN H 0.260000 1.00800 0 431 29 GLY CA CT -0.100000 12.0110 0 432 29 GLY HA1 HA 0.100000 1.00800 0 433 29 GLY HA2 HA 0.100000 1.00800 0 434 29 GLY C C 0.140000 12.0110 0 435 29 GLY OT1 OC -0.570000 15.9990 0 436 29 GLY OT2 OC -0.570000 15.9990 0 441 !NBOND: bonds 23 1 1 2 1 3 3 4 3 5 3 6 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 14 14 15 15 16 15 17 14 18 18 19 18 20 1 21 21 22 24 23 25 23 26 23 27 28 27 29 29 30 29 31 31 32 31 33 33 34 33 35 33 36 31 37 37 38 37 39 37 40 29 41 41 42 21 27 43 44 43 45 45 46 45 51 51 47 51 48 51 52 45 49 49 50 41 43 53 54 54 55 54 56 56 57 56 58 56 59 59 60 59 61 59 62 62 63 62 64 62 53 54 65 65 66 49 53 67 68 67 69 69 70 69 71 71 72 71 73 71 74 74 75 74 76 74 77 77 78 77 79 77 80 80 81 80 82 82 83 83 84 83 85 82 86 86 87 86 88 69 89 89 90 65 67 91 92 91 93 93 94 93 95 95 96 95 97 97 98 97 99 95 100 100 101 100 102 100 103 97 104 104 105 104 106 104 107 93 108 108 109 89 91 110 111 110 112 112 113 112 114 114 115 114 116 114 117 117 118 117 119 119 120 119 121 119 122 117 123 123 124 123 125 123 126 112 127 127 128 108 110 129 130 129 131 131 132 131 133 133 134 133 135 133 136 136 137 136 138 136 139 139 140 140 141 140 142 140 143 131 144 144 145 127 129 146 147 146 148 148 149 148 150 150 151 150 152 150 153 153 154 153 155 153 156 156 157 156 158 148 159 159 160 144 146 161 162 161 163 163 164 163 169 169 165 169 166 169 170 163 167 167 168 159 161 171 172 171 173 173 174 173 175 175 176 175 177 175 178 178 179 178 180 178 181 181 182 181 183 181 184 184 185 184 186 184 187 187 188 187 189 187 190 173 191 191 192 167 171 193 194 193 195 195 196 195 197 197 198 197 199 197 200 200 201 200 202 200 203 203 204 203 205 203 206 206 207 206 208 206 209 209 210 209 211 209 212 195 213 213 214 191 193 215 216 215 217 217 218 217 219 219 220 219 221 219 222 222 223 222 224 217 225 225 226 213 215 227 228 227 229 229 230 229 231 231 232 231 233 231 234 234 235 237 236 236 229 225 227 238 239 238 240 240 241 240 242 242 243 242 244 242 245 245 246 245 247 240 248 248 249 236 238 250 251 250 252 252 253 252 258 258 254 258 255 258 259 252 256 256 257 248 250 260 261 260 262 262 263 262 264 264 265 264 266 264 267 267 268 267 269 269 270 269 271 269 272 267 273 273 274 273 275 273 276 262 277 277 278 256 260 279 280 279 281 281 282 281 283 283 284 283 285 283 286 281 287 287 288 277 279 289 290 289 291 291 292 291 293 293 294 293 295 293 296 296 297 296 298 296 299 299 300 299 301 291 302 302 303 287 289 304 305 304 306 306 307 306 312 312 308 312 309 312 313 306 310 310 311 302 304 314 315 314 316 316 317 316 318 318 319 318 320 320 321 320 322 320 323 318 324 324 325 324 326 324 327 316 328 328 329 310 314 330 331 330 332 332 333 332 338 338 334 338 335 338 339 332 336 336 337 328 330 340 341 340 342 342 343 342 344 344 345 344 346 344 347 347 348 347 349 349 350 349 351 349 352 347 353 353 354 353 355 353 356 342 357 357 358 336 340 359 360 359 361 361 362 361 363 363 364 363 365 363 366 366 367 366 368 366 369 369 370 369 371 361 372 372 373 357 359 374 375 374 376 376 377 376 378 378 379 378 380 378 381 381 382 382 383 382 386 386 387 381 384 384 385 384 388 386 388 376 389 389 390 372 374 391 392 391 393 393 394 393 395 393 396 396 397 389 391 398 399 398 400 400 401 400 402 402 403 402 404 402 405 405 406 406 407 405 408 408 409 406 410 410 411 408 412 412 413 410 414 412 414 414 415 415 416 400 417 417 418 396 398 419 420 419 421 421 422 421 427 427 423 427 424 427 428 421 425 425 426 417 419 429 430 429 431 431 432 431 433 431 434 425 429 434 435 434 436 52 313 170 339 259 428 802 !NTHETA: angles 23 1 2 23 1 3 23 1 21 2 1 3 2 1 21 1 3 4 1 3 5 1 3 6 3 1 21 4 3 5 4 3 6 5 3 6 3 6 7 3 6 8 3 6 9 7 6 8 7 6 9 8 6 9 6 9 10 6 9 11 6 9 12 10 9 11 10 9 12 11 9 12 9 12 13 9 12 14 13 12 14 12 14 15 12 14 18 14 15 16 14 15 17 15 14 18 16 15 17 14 18 19 14 18 20 19 18 20 1 21 22 24 23 25 25 23 26 25 23 1 24 23 26 24 23 1 26 23 1 28 27 29 27 29 30 27 29 31 27 29 41 30 29 31 30 29 41 29 31 32 29 31 33 29 31 37 31 29 41 32 31 33 32 31 37 31 33 34 31 33 35 31 33 36 33 31 37 34 33 35 34 33 36 35 33 36 31 37 38 31 37 39 31 37 40 38 37 39 38 37 40 39 37 40 29 41 42 1 21 27 22 21 27 21 27 29 21 27 28 44 43 45 43 45 46 43 45 51 43 45 49 46 45 51 46 45 49 45 51 47 45 51 48 45 51 52 51 45 49 47 51 48 47 51 52 48 51 52 45 49 50 29 41 43 42 41 43 41 43 45 41 43 44 53 54 55 53 54 56 54 53 62 53 54 65 55 54 56 55 54 65 54 56 57 54 56 58 54 56 59 56 54 65 57 56 58 57 56 59 58 56 59 56 59 60 56 59 61 56 59 62 60 59 61 60 59 62 61 59 62 59 62 63 59 62 64 59 62 53 63 62 64 63 62 53 64 62 53 54 65 66 45 49 53 50 49 53 49 53 54 49 53 62 68 67 69 67 69 70 67 69 71 67 69 89 70 69 71 70 69 89 69 71 72 69 71 73 69 71 74 71 69 89 72 71 73 72 71 74 73 71 74 71 74 75 71 74 76 71 74 77 75 74 76 75 74 77 76 74 77 74 77 78 74 77 79 74 77 80 78 77 79 78 77 80 79 77 80 77 80 81 77 80 82 81 80 82 80 82 83 80 82 86 82 83 84 82 83 85 83 82 86 84 83 85 82 86 87 82 86 88 87 86 88 69 89 90 54 65 67 66 65 67 65 67 69 65 67 68 92 91 93 91 93 94 91 93 95 91 93 108 94 93 95 94 93 108 93 95 96 93 95 97 93 95 100 95 93 108 96 95 97 96 95 100 95 97 98 95 97 99 97 95 100 95 97 104 98 97 99 98 97 104 99 97 104 95 100 101 95 100 102 95 100 103 101 100 102 101 100 103 102 100 103 97 104 105 97 104 106 97 104 107 105 104 106 105 104 107 106 104 107 93 108 109 69 89 91 90 89 91 89 91 93 89 91 92 111 110 112 110 112 113 110 112 114 110 112 127 113 112 114 113 112 127 112 114 115 112 114 116 112 114 117 114 112 127 115 114 116 115 114 117 116 114 117 114 117 118 114 117 119 114 117 123 118 117 119 118 117 123 117 119 120 117 119 121 117 119 122 119 117 123 120 119 121 120 119 122 121 119 122 117 123 124 117 123 125 117 123 126 124 123 125 124 123 126 125 123 126 112 127 128 93 108 110 109 108 110 108 110 112 108 110 111 130 129 131 129 131 132 129 131 133 129 131 144 132 131 133 132 131 144 131 133 134 131 133 135 131 133 136 133 131 144 134 133 135 134 133 136 135 133 136 133 136 137 133 136 138 133 136 139 137 136 138 137 136 139 138 136 139 136 139 140 139 140 141 139 140 142 139 140 143 141 140 142 141 140 143 142 140 143 131 144 145 112 127 129 128 127 129 127 129 131 127 129 130 147 146 148 146 148 149 146 148 150 146 148 159 149 148 150 149 148 159 148 150 151 148 150 152 148 150 153 150 148 159 151 150 152 151 150 153 152 150 153 150 153 154 150 153 155 150 153 156 154 153 155 154 153 156 155 153 156 153 156 157 153 156 158 157 156 158 148 159 160 131 144 146 145 144 146 144 146 148 144 146 147 162 161 163 161 163 164 161 163 169 161 163 167 164 163 169 164 163 167 163 169 165 163 169 166 163 169 170 169 163 167 165 169 166 165 169 170 166 169 170 163 167 168 148 159 161 160 159 161 159 161 163 159 161 162 172 171 173 171 173 174 171 173 175 171 173 191 174 173 175 174 173 191 173 175 176 173 175 177 173 175 178 175 173 191 176 175 177 176 175 178 177 175 178 175 178 179 175 178 180 175 178 181 179 178 180 179 178 181 180 178 181 178 181 182 178 181 183 178 181 184 182 181 183 182 181 184 183 181 184 181 184 185 181 184 186 181 184 187 185 184 186 185 184 187 186 184 187 184 187 188 184 187 189 184 187 190 188 187 189 188 187 190 189 187 190 173 191 192 163 167 171 168 167 171 167 171 173 167 171 172 194 193 195 193 195 196 193 195 197 193 195 213 196 195 197 196 195 213 195 197 198 195 197 199 195 197 200 197 195 213 198 197 199 198 197 200 199 197 200 197 200 201 197 200 202 197 200 203 201 200 202 201 200 203 202 200 203 200 203 204 200 203 205 200 203 206 204 203 205 204 203 206 205 203 206 203 206 207 203 206 208 203 206 209 207 206 208 207 206 209 208 206 209 206 209 210 206 209 211 206 209 212 210 209 211 210 209 212 211 209 212 195 213 214 173 191 193 192 191 193 191 193 195 191 193 194 216 215 217 215 217 218 215 217 219 215 217 225 218 217 219 218 217 225 217 219 220 217 219 221 217 219 222 219 217 225 220 219 221 220 219 222 221 219 222 219 222 223 219 222 224 223 222 224 217 225 226 195 213 215 214 213 215 213 215 217 213 215 216 228 227 229 227 229 230 227 229 231 227 229 236 230 229 231 230 229 236 229 231 232 229 231 233 229 231 234 231 229 236 232 231 233 232 231 234 233 231 234 231 234 235 237 236 229 217 225 227 226 225 227 225 227 229 225 227 228 239 238 240 238 240 241 238 240 242 238 240 248 241 240 242 241 240 248 240 242 243 240 242 244 240 242 245 242 240 248 243 242 244 243 242 245 244 242 245 242 245 246 242 245 247 246 245 247 240 248 249 229 236 238 237 236 238 236 238 240 236 238 239 251 250 252 250 252 253 250 252 258 250 252 256 253 252 258 253 252 256 252 258 254 252 258 255 252 258 259 258 252 256 254 258 255 254 258 259 255 258 259 252 256 257 240 248 250 249 248 250 248 250 252 248 250 251 261 260 262 260 262 263 260 262 264 260 262 277 263 262 264 263 262 277 262 264 265 262 264 266 262 264 267 264 262 277 265 264 266 265 264 267 266 264 267 264 267 268 264 267 269 264 267 273 268 267 269 268 267 273 267 269 270 267 269 271 267 269 272 269 267 273 270 269 271 270 269 272 271 269 272 267 273 274 267 273 275 267 273 276 274 273 275 274 273 276 275 273 276 262 277 278 252 256 260 257 256 260 256 260 262 256 260 261 280 279 281 279 281 282 279 281 283 279 281 287 282 281 283 282 281 287 281 283 284 281 283 285 281 283 286 283 281 287 284 283 285 284 283 286 285 283 286 281 287 288 262 277 279 278 277 279 277 279 281 277 279 280 290 289 291 289 291 292 289 291 293 289 291 302 292 291 293 292 291 302 291 293 294 291 293 295 291 293 296 293 291 302 294 293 295 294 293 296 295 293 296 293 296 297 293 296 298 293 296 299 297 296 298 297 296 299 298 296 299 296 299 300 296 299 301 300 299 301 291 302 303 281 287 289 288 287 289 287 289 291 287 289 290 305 304 306 304 306 307 304 306 312 304 306 310 307 306 312 307 306 310 306 312 308 306 312 309 306 312 313 312 306 310 308 312 309 308 312 313 309 312 313 306 310 311 291 302 304 303 302 304 302 304 306 302 304 305 315 314 316 314 316 317 314 316 318 314 316 328 317 316 318 317 316 328 316 318 319 316 318 320 316 318 324 318 316 328 319 318 320 319 318 324 318 320 321 318 320 322 318 320 323 320 318 324 321 320 322 321 320 323 322 320 323 318 324 325 318 324 326 318 324 327 325 324 326 325 324 327 326 324 327 316 328 329 306 310 314 311 310 314 310 314 316 310 314 315 331 330 332 330 332 333 330 332 338 330 332 336 333 332 338 333 332 336 332 338 334 332 338 335 332 338 339 338 332 336 334 338 335 334 338 339 335 338 339 332 336 337 316 328 330 329 328 330 328 330 332 328 330 331 341 340 342 340 342 343 340 342 344 340 342 357 343 342 344 343 342 357 342 344 345 342 344 346 342 344 347 344 342 357 345 344 346 345 344 347 346 344 347 344 347 348 344 347 349 344 347 353 348 347 349 348 347 353 347 349 350 347 349 351 347 349 352 349 347 353 350 349 351 350 349 352 351 349 352 347 353 354 347 353 355 347 353 356 354 353 355 354 353 356 355 353 356 342 357 358 332 336 340 337 336 340 336 340 342 336 340 341 360 359 361 359 361 362 359 361 363 359 361 372 362 361 363 362 361 372 361 363 364 361 363 365 361 363 366 363 361 372 364 363 365 364 363 366 365 363 366 363 366 367 363 366 368 363 366 369 367 366 368 367 366 369 368 366 369 366 369 370 366 369 371 370 369 371 361 372 373 342 357 359 358 357 359 357 359 361 357 359 360 375 374 376 374 376 377 374 376 378 374 376 389 377 376 378 377 376 389 376 378 379 376 378 380 376 378 381 378 376 389 379 378 380 379 378 381 380 378 381 378 381 382 378 381 384 381 382 383 381 382 386 382 381 384 383 382 386 382 386 387 382 386 388 387 386 388 381 384 385 381 384 388 385 384 388 384 388 386 376 389 390 361 372 374 373 372 374 372 374 376 372 374 375 392 391 393 391 393 394 391 393 395 391 393 396 394 393 395 394 393 396 395 393 396 393 396 397 376 389 391 390 389 391 389 391 393 389 391 392 399 398 400 398 400 401 398 400 402 398 400 417 401 400 402 401 400 417 400 402 403 400 402 404 400 402 405 402 400 417 403 402 404 403 402 405 404 402 405 402 405 406 402 405 408 405 406 407 406 405 408 405 406 410 407 406 410 405 408 409 405 408 412 409 408 412 406 410 411 406 410 414 411 410 414 408 412 413 408 412 414 413 412 414 410 414 412 410 414 415 412 414 415 414 415 416 400 417 418 393 396 398 397 396 398 396 398 400 396 398 399 420 419 421 419 421 422 419 421 427 419 421 425 422 421 427 422 421 425 421 427 423 421 427 424 421 427 428 427 421 425 423 427 424 423 427 428 424 427 428 421 425 426 400 417 419 418 417 419 417 419 421 417 419 420 430 429 431 429 431 432 429 431 433 429 431 434 432 431 433 432 431 434 433 431 434 421 425 429 426 425 429 425 429 431 425 429 430 431 434 435 431 434 436 435 434 436 51 52 313 52 313 312 169 170 339 170 339 338 258 259 428 259 428 427 53 !NPHI: dihedrals 6 3 1 23 9 6 3 1 12 9 6 3 14 12 9 6 33 31 29 27 52 51 45 43 74 71 69 67 77 74 71 69 80 77 74 71 82 80 77 74 97 95 93 91 104 97 95 93 117 114 112 110 119 117 114 112 136 133 131 129 139 136 133 131 140 139 136 133 153 150 148 146 156 153 150 148 157 156 153 150 170 169 163 161 178 175 173 171 181 178 175 173 184 181 178 175 187 184 181 178 200 197 195 193 203 200 197 195 206 203 200 197 209 206 203 200 222 219 217 215 223 222 219 217 234 231 229 227 245 242 240 238 246 245 242 240 259 258 252 250 267 264 262 260 269 267 264 262 296 293 291 289 299 296 293 291 300 299 296 293 313 312 306 304 320 318 316 314 339 338 332 330 347 344 342 340 349 347 344 342 366 363 361 359 369 366 363 361 370 369 366 363 381 378 376 374 382 381 378 376 405 402 400 398 406 405 402 400 428 427 421 419 151 !NIMPHI: impropers 2 23 21 3 12 9 14 13 14 12 15 18 15 14 16 17 18 14 19 20 12 14 15 16 12 14 18 19 30 27 41 31 22 21 27 29 28 27 21 1 1 21 27 29 46 43 49 51 42 41 43 45 44 43 41 29 29 41 43 45 55 53 65 56 50 49 53 54 54 53 49 62 45 49 53 54 70 67 89 71 80 77 82 81 82 80 83 86 83 82 84 85 86 82 87 88 80 82 83 84 80 82 86 87 66 65 67 69 68 67 65 54 54 65 67 69 94 91 108 95 96 93 100 97 90 89 91 93 92 91 89 69 69 89 91 93 113 110 127 114 109 108 110 112 111 110 108 93 93 108 110 112 132 129 144 133 128 127 129 131 130 129 127 112 112 127 129 131 149 146 159 150 156 153 157 158 145 144 146 148 147 146 144 131 131 144 146 148 164 161 167 169 160 159 161 163 162 161 159 148 148 159 161 163 174 171 191 175 168 167 171 173 172 171 167 163 163 167 171 173 196 193 213 197 192 191 193 195 194 193 191 173 173 191 193 195 218 215 225 219 222 219 223 224 214 213 215 217 216 215 213 195 195 213 215 217 230 227 236 231 226 225 227 229 228 227 225 217 217 225 227 229 241 238 248 242 245 242 246 247 237 236 238 240 239 238 236 229 229 236 238 240 253 250 256 258 249 248 250 252 251 250 248 240 240 248 250 252 263 260 277 264 257 256 260 262 261 260 256 252 252 256 260 262 282 279 287 283 278 277 279 281 280 279 277 262 262 277 279 281 292 289 302 293 299 296 300 301 288 287 289 291 290 289 287 281 281 287 289 291 307 304 310 312 303 302 304 306 305 304 302 291 291 302 304 306 317 314 328 318 311 310 314 316 315 314 310 306 306 310 314 316 333 330 336 338 329 328 330 332 331 330 328 316 316 328 330 332 343 340 357 344 337 336 340 342 341 340 336 332 332 336 340 342 362 359 372 363 369 366 370 371 358 357 359 361 360 359 357 342 342 357 359 361 377 374 389 378 381 378 382 384 382 386 381 383 384 388 381 385 386 382 388 387 381 382 386 388 382 386 388 384 386 388 384 381 388 384 381 382 384 381 382 386 373 372 374 376 375 374 372 361 361 372 374 376 390 389 391 393 392 391 389 376 376 389 391 393 401 398 417 402 409 408 412 414 413 412 414 410 415 414 410 406 411 410 406 405 407 406 405 408 402 405 408 412 405 406 410 414 406 410 414 412 410 414 412 408 414 412 408 405 412 408 405 406 408 405 406 410 397 396 398 400 399 398 396 393 393 396 398 400 422 419 425 427 418 417 419 421 420 419 417 400 400 417 419 421 426 425 429 431 430 429 425 421 421 425 429 431 434 431 436 435 0 !NDON: donors 0 !NACC: acceptors 156 !NNB 38 39 40 38 39 40 38 39 40 34 35 36 34 35 36 34 35 36 101 102 103 105 106 107 101 102 103 105 106 107 98 99 105 106 107 98 99 105 106 107 98 99 105 106 107 101 102 103 98 99 101 102 103 98 99 101 102 103 98 99 124 125 126 118 124 125 126 118 124 125 126 118 120 121 122 118 120 121 122 118 120 121 122 118 274 275 276 268 274 275 276 268 274 275 276 268 270 271 272 268 270 271 272 268 270 271 272 268 325 326 327 325 326 327 325 326 327 321 322 323 321 322 323 321 322 323 354 355 356 348 354 355 356 348 354 355 356 348 350 351 352 348 350 351 352 348 350 351 352 348 414 412 410 408 406 405 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 3 6 9 9 12 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 30 30 35 40 45 45 50 55 60 60 60 60 60 60 60 60 60 60 60 60 60 64 68 72 72 76 80 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 84 88 92 96 96 100 104 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 108 111 114 117 117 120 123 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 126 130 134 138 138 142 146 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 150 151 152 152 153 153 154 154 155 155 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 156 37 0 !NGRP 0 0 0 22 0 0 26 0 0 42 0 0 50 0 0 52 0 0 66 0 0 90 0 0 109 0 0 128 0 0 145 0 0 160 0 0 168 0 0 170 0 0 192 0 0 214 0 0 226 0 0 237 0 0 249 0 0 257 0 0 259 0 0 278 0 0 288 0 0 303 0 0 311 0 0 313 0 0 329 0 0 337 0 0 339 0 0 358 0 0 373 0 0 390 0 0 397 0 0 418 0 0 426 0 0 428 0 0 433 0 0 end coor REMARK FILENAME="/usr/steroid4/brunger/cmti/traj_21.pdb" REMARK c30.sff final structure REMARK DATE:21-Apr-93 00:33:31 created by user: brunger ATOM 1 CA ARG 1 -9.899 5.511 -8.800 0.00 0.00 ATOM 2 HA ARG 1 -10.139 4.459 -8.781 0.00 0.00 ATOM 3 CB ARG 1 -8.557 5.717 -9.529 0.00 0.00 ATOM 4 HB1 ARG 1 -8.416 6.773 -9.720 1.00 0.00 ATOM 5 HB2 ARG 1 -7.740 5.352 -8.926 1.00 0.00 ATOM 6 CG ARG 1 -8.594 4.969 -10.870 0.00 0.00 ATOM 7 HG1 ARG 1 -9.389 5.380 -11.472 1.00 0.00 ATOM 8 HG2 ARG 1 -7.647 5.098 -11.382 1.00 0.00 ATOM 9 CD ARG 1 -8.860 3.471 -10.652 0.00 0.00 ATOM 10 HD1 ARG 1 -8.082 2.892 -11.125 1.00 0.00 ATOM 11 HD2 ARG 1 -8.881 3.253 -9.592 1.00 0.00 ATOM 12 NE ARG 1 -10.180 3.123 -11.257 0.00 0.00 ATOM 13 HE ARG 1 -10.837 3.832 -11.430 1.00 0.00 ATOM 14 CZ ARG 1 -10.462 1.882 -11.560 0.00 0.00 ATOM 15 NH1 ARG 1 -10.372 0.947 -10.653 0.00 0.00 ATOM 16 HH11 ARG 1 -10.091 1.181 -9.722 1.00 0.00 ATOM 17 HH12 ARG 1 -10.567 -0.005 -10.893 1.00 0.00 ATOM 18 NH2 ARG 1 -10.847 1.581 -12.768 0.00 0.00 ATOM 19 HH21 ARG 1 -10.922 2.297 -13.462 1.00 0.00 ATOM 20 HH22 ARG 1 -11.074 0.635 -13.000 1.00 0.00 ATOM 21 C ARG 1 -9.849 6.157 -7.378 0.00 0.00 ATOM 22 O ARG 1 -9.703 7.363 -7.299 0.00 0.00 ATOM 23 N ARG 1 -10.953 6.206 -9.585 0.00 0.00 ATOM 24 HT1 ARG 1 -11.758 6.419 -8.964 1.00 0.00 ATOM 25 HT2 ARG 1 -10.568 7.090 -9.973 1.00 0.00 ATOM 26 HT3 ARG 1 -11.267 5.591 -10.363 1.00 0.00 ATOM 27 N VAL 2 -9.971 5.421 -6.253 0.00 0.00 ATOM 28 HN VAL 2 -10.084 4.439 -6.273 0.00 0.00 ATOM 29 CA VAL 2 -9.930 6.105 -4.918 0.00 0.00 ATOM 30 HA VAL 2 -9.420 7.056 -5.012 0.00 0.00 ATOM 31 CB VAL 2 -11.381 6.338 -4.395 0.00 0.00 ATOM 32 HB VAL 2 -11.898 5.387 -4.306 0.00 0.00 ATOM 33 CG1 VAL 2 -12.180 7.246 -5.360 0.00 0.00 ATOM 34 HG11 VAL 2 -11.520 7.688 -6.085 1.00 0.00 ATOM 35 HG12 VAL 2 -12.926 6.654 -5.875 1.00 0.00 ATOM 36 HG13 VAL 2 -12.672 8.031 -4.800 1.00 0.00 ATOM 37 CG2 VAL 2 -11.319 6.988 -3.006 0.00 0.00 ATOM 38 HG21 VAL 2 -10.965 6.257 -2.286 1.00 0.00 ATOM 39 HG22 VAL 2 -12.302 7.325 -2.717 1.00 0.00 ATOM 40 HG23 VAL 2 -10.639 7.828 -3.031 1.00 0.00 ATOM 41 C VAL 2 -9.183 5.206 -3.913 0.00 0.00 ATOM 42 O VAL 2 -9.781 4.318 -3.333 0.00 0.00 ATOM 43 N CYS 3 -7.909 5.446 -3.648 0.00 0.00 ATOM 44 HN CYS 3 -7.446 6.217 -4.092 0.00 0.00 ATOM 45 CA CYS 3 -7.213 4.572 -2.602 0.00 0.00 ATOM 46 HA CYS 3 -7.785 3.649 -2.498 0.00 0.00 ATOM 47 HB1 CYS 3 -5.566 4.004 -4.020 1.00 0.00 ATOM 48 HB2 CYS 3 -5.035 4.952 -2.598 1.00 0.00 ATOM 49 C CYS 3 -7.175 5.373 -1.259 0.00 0.00 ATOM 50 O CYS 3 -6.412 6.319 -1.198 0.00 0.00 ATOM 51 CB CYS 3 -5.727 4.183 -2.946 0.00 0.00 ATOM 52 SG CYS 3 -5.411 2.655 -2.020 0.00 0.00 ATOM 53 N PRO 4 -7.971 5.042 -0.208 0.00 0.00 ATOM 54 CA PRO 4 -7.925 5.827 1.066 0.00 0.00 ATOM 55 HA PRO 4 -8.457 6.770 0.927 0.00 0.00 ATOM 56 CB PRO 4 -8.641 4.915 2.104 0.00 0.00 ATOM 57 HB1 PRO 4 -9.295 5.474 2.772 1.00 0.00 ATOM 58 HB2 PRO 4 -7.900 4.370 2.689 1.00 0.00 ATOM 59 CG PRO 4 -9.469 3.900 1.304 0.00 0.00 ATOM 60 HG1 PRO 4 -9.337 2.912 1.728 1.00 0.00 ATOM 61 HG2 PRO 4 -10.512 4.176 1.340 1.00 0.00 ATOM 62 CD PRO 4 -8.962 3.921 -0.154 0.00 0.00 ATOM 63 HD1 PRO 4 -8.495 2.972 -0.361 1.00 0.00 ATOM 64 HD2 PRO 4 -9.800 4.117 -0.825 1.00 0.00 ATOM 65 C PRO 4 -6.483 6.098 1.517 0.00 0.00 ATOM 66 O PRO 4 -5.543 5.535 0.987 0.00 0.00 ATOM 67 N ARG 5 -6.308 6.956 2.502 0.00 0.00 ATOM 68 HN ARG 5 -7.099 7.391 2.913 0.00 0.00 ATOM 69 CA ARG 5 -4.903 7.249 2.984 0.00 0.00 ATOM 70 HA ARG 5 -4.218 6.714 2.339 0.00 0.00 ATOM 71 CB ARG 5 -4.548 8.743 2.874 0.00 0.00 ATOM 72 HB1 ARG 5 -3.547 8.902 3.249 1.00 0.00 ATOM 73 HB2 ARG 5 -5.234 9.369 3.427 1.00 0.00 ATOM 74 CG ARG 5 -4.587 9.088 1.399 0.00 0.00 ATOM 75 HG1 ARG 5 -5.505 8.689 0.982 1.00 0.00 ATOM 76 HG2 ARG 5 -4.559 10.158 1.275 1.00 0.00 ATOM 77 CD ARG 5 -3.373 8.441 0.706 0.00 0.00 ATOM 78 HD1 ARG 5 -3.668 7.503 0.256 1.00 0.00 ATOM 79 HD2 ARG 5 -2.597 8.254 1.435 1.00 0.00 ATOM 80 NE ARG 5 -2.829 9.335 -0.346 0.00 0.00 ATOM 81 HE ARG 5 -3.365 10.081 -0.692 1.00 0.00 ATOM 82 CZ ARG 5 -1.634 9.109 -0.816 0.00 0.00 ATOM 83 NH1 ARG 5 -1.455 8.187 -1.720 0.00 0.00 ATOM 84 HH11 ARG 5 -2.234 7.657 -2.053 1.00 0.00 ATOM 85 HH12 ARG 5 -0.538 8.005 -2.074 1.00 0.00 ATOM 86 NH2 ARG 5 -0.613 9.785 -0.366 0.00 0.00 ATOM 87 HH21 ARG 5 -0.746 10.479 0.341 1.00 0.00 ATOM 88 HH22 ARG 5 0.302 9.605 -0.726 1.00 0.00 ATOM 89 C ARG 5 -4.666 6.772 4.420 0.00 0.00 ATOM 90 O ARG 5 -4.519 7.572 5.327 0.00 0.00 ATOM 91 N ILE 6 -4.530 5.480 4.619 0.00 0.00 ATOM 92 HN ILE 6 -4.572 4.849 3.847 0.00 0.00 ATOM 93 CA ILE 6 -4.184 4.987 5.992 0.00 0.00 ATOM 94 HA ILE 6 -4.369 5.774 6.720 0.00 0.00 ATOM 95 CB ILE 6 -4.971 3.709 6.371 0.00 0.00 ATOM 96 HB ILE 6 -4.728 2.911 5.684 0.00 0.00 ATOM 97 CG1 ILE 6 -6.494 3.980 6.350 0.00 0.00 ATOM 98 HG11 ILE 6 -6.797 4.389 5.391 1.00 0.00 ATOM 99 HG12 ILE 6 -6.746 4.679 7.147 1.00 0.00 ATOM 100 CG2 ILE 6 -4.594 3.292 7.798 0.00 0.00 ATOM 101 HG21 ILE 6 -5.235 3.809 8.501 1.00 0.00 ATOM 102 HG22 ILE 6 -4.726 2.224 7.914 1.00 0.00 ATOM 103 HG23 ILE 6 -3.568 3.553 7.995 1.00 0.00 ATOM 104 CD1 ILE 6 -7.248 2.672 6.582 0.00 0.00 ATOM 105 HD11 ILE 6 -8.196 2.708 6.065 1.00 0.00 ATOM 106 HD12 ILE 6 -7.417 2.540 7.639 1.00 0.00 ATOM 107 HD13 ILE 6 -6.664 1.848 6.205 1.00 0.00 ATOM 108 C ILE 6 -2.674 4.745 5.911 0.00 0.00 ATOM 109 O ILE 6 -2.191 3.636 5.800 0.00 0.00 ATOM 110 N LEU 7 -1.951 5.840 5.886 0.00 0.00 ATOM 111 HN LEU 7 -2.419 6.719 5.941 0.00 0.00 ATOM 112 CA LEU 7 -0.456 5.822 5.717 0.00 0.00 ATOM 113 HA LEU 7 -0.209 5.557 4.697 0.00 0.00 ATOM 114 CB LEU 7 0.041 7.256 5.988 0.00 0.00 ATOM 115 HB1 LEU 7 -0.544 7.941 5.402 1.00 0.00 ATOM 116 HB2 LEU 7 -0.092 7.481 7.033 1.00 0.00 ATOM 117 CG LEU 7 1.511 7.474 5.633 0.00 0.00 ATOM 118 HG LEU 7 1.674 8.533 5.565 0.00 0.00 ATOM 119 CD1 LEU 7 1.866 6.841 4.285 0.00 0.00 ATOM 120 HD11 LEU 7 2.629 7.431 3.801 1.00 0.00 ATOM 121 HD12 LEU 7 0.985 6.814 3.660 1.00 0.00 ATOM 122 HD13 LEU 7 2.230 5.840 4.440 1.00 0.00 ATOM 123 CD2 LEU 7 2.390 6.912 6.748 0.00 0.00 ATOM 124 HD21 LEU 7 1.919 7.105 7.701 1.00 0.00 ATOM 125 HD22 LEU 7 3.354 7.398 6.719 1.00 0.00 ATOM 126 HD23 LEU 7 2.514 5.850 6.616 1.00 0.00 ATOM 127 C LEU 7 0.232 4.843 6.677 0.00 0.00 ATOM 128 O LEU 7 0.496 5.187 7.815 0.00 0.00 ATOM 129 N MET 8 0.546 3.631 6.236 0.00 0.00 ATOM 130 HN MET 8 0.331 3.351 5.298 0.00 0.00 ATOM 131 CA MET 8 1.239 2.675 7.156 0.00 0.00 ATOM 132 HA MET 8 1.912 3.245 7.806 0.00 0.00 ATOM 133 CB MET 8 0.115 1.957 8.008 0.00 0.00 ATOM 134 HB1 MET 8 -0.799 2.517 7.880 1.00 0.00 ATOM 135 HB2 MET 8 0.369 1.946 9.063 1.00 0.00 ATOM 136 CG MET 8 -0.162 0.508 7.570 0.00 0.00 ATOM 137 HG1 MET 8 0.763 -0.042 7.506 1.00 0.00 ATOM 138 HG2 MET 8 -0.646 0.512 6.602 1.00 0.00 ATOM 139 SD MET 8 -1.243 -0.271 8.796 0.00 0.00 ATOM 140 CE MET 8 -2.799 0.036 7.925 0.00 0.00 ATOM 141 HE1 MET 8 -3.344 0.826 8.421 1.00 0.00 ATOM 142 HE2 MET 8 -2.594 0.332 6.907 1.00 0.00 ATOM 143 HE3 MET 8 -3.390 -0.865 7.923 1.00 0.00 ATOM 144 C MET 8 2.052 1.680 6.286 0.00 0.00 ATOM 145 O MET 8 1.482 1.093 5.383 0.00 0.00 ATOM 146 N GLU 9 3.370 1.504 6.497 0.00 0.00 ATOM 147 HN GLU 9 3.844 2.037 7.190 0.00 0.00 ATOM 148 CA GLU 9 4.149 0.536 5.608 0.00 0.00 ATOM 149 HA GLU 9 4.104 0.990 4.646 0.00 0.00 ATOM 150 CB GLU 9 5.673 0.477 6.032 0.00 0.00 ATOM 151 HB1 GLU 9 6.154 -0.435 5.673 1.00 0.00 ATOM 152 HB2 GLU 9 5.790 0.545 7.129 1.00 0.00 ATOM 153 CG GLU 9 6.380 1.697 5.353 0.00 0.00 ATOM 154 HG1 GLU 9 5.774 2.056 4.499 1.00 0.00 ATOM 155 HG2 GLU 9 6.482 2.494 6.056 1.00 0.00 ATOM 156 CD GLU 9 7.778 1.286 4.856 0.00 0.00 ATOM 157 OE1 GLU 9 8.456 0.559 5.569 0.00 0.00 ATOM 158 OE2 GLU 9 8.126 1.674 3.751 0.00 0.00 ATOM 159 C GLU 9 3.371 -0.859 5.487 0.00 0.00 ATOM 160 O GLU 9 2.304 -0.979 6.068 0.00 0.00 ATOM 161 N CYS 10 3.805 -1.920 4.747 0.00 0.00 ATOM 162 HN CYS 10 4.685 -1.936 4.245 0.00 0.00 ATOM 163 CA CYS 10 2.920 -3.146 4.665 0.00 0.00 ATOM 164 HA CYS 10 2.281 -3.211 5.548 0.00 0.00 ATOM 165 HB1 CYS 10 1.631 -4.063 3.164 1.00 0.00 ATOM 166 HB2 CYS 10 1.108 -2.450 3.606 1.00 0.00 ATOM 167 C CYS 10 3.848 -4.350 4.702 0.00 0.00 ATOM 168 O CYS 10 5.030 -4.228 4.433 0.00 0.00 ATOM 169 CB CYS 10 1.984 -3.082 3.392 0.00 0.00 ATOM 170 SG CYS 10 2.823 -2.384 1.932 0.00 0.00 ATOM 171 N LYS 11 3.350 -5.488 5.103 0.00 0.00 ATOM 172 HN LYS 11 2.389 -5.541 5.341 0.00 0.00 ATOM 173 CA LYS 11 4.267 -6.685 5.246 0.00 0.00 ATOM 174 HA LYS 11 5.277 -6.352 5.061 0.00 0.00 ATOM 175 CB LYS 11 4.212 -7.284 6.690 0.00 0.00 ATOM 176 HB1 LYS 11 5.137 -7.811 6.881 1.00 0.00 ATOM 177 HB2 LYS 11 3.392 -7.990 6.759 1.00 0.00 ATOM 178 CG LYS 11 4.026 -6.188 7.775 0.00 0.00 ATOM 179 HG1 LYS 11 3.898 -5.221 7.305 1.00 0.00 ATOM 180 HG2 LYS 11 3.142 -6.420 8.361 1.00 0.00 ATOM 181 CD LYS 11 5.259 -6.117 8.710 0.00 0.00 ATOM 182 HD1 LYS 11 4.944 -6.173 9.749 1.00 0.00 ATOM 183 HD2 LYS 11 5.939 -6.932 8.502 1.00 0.00 ATOM 184 CE LYS 11 5.963 -4.781 8.462 0.00 0.00 ATOM 185 HE1 LYS 11 6.525 -4.841 7.543 1.00 0.00 ATOM 186 HE2 LYS 11 5.215 -4.003 8.374 1.00 0.00 ATOM 187 NZ LYS 11 6.882 -4.467 9.592 0.00 0.00 ATOM 188 HZ1 LYS 11 6.338 -4.390 10.476 1.00 0.00 ATOM 189 HZ2 LYS 11 7.590 -5.224 9.685 1.00 0.00 ATOM 190 HZ3 LYS 11 7.364 -3.564 9.403 1.00 0.00 ATOM 191 C LYS 11 3.938 -7.779 4.223 0.00 0.00 ATOM 192 O LYS 11 4.627 -8.777 4.150 0.00 0.00 ATOM 193 N LYS 12 2.915 -7.600 3.426 0.00 0.00 ATOM 194 HN LYS 12 2.386 -6.789 3.494 0.00 0.00 ATOM 195 CA LYS 12 2.556 -8.625 2.398 0.00 0.00 ATOM 196 HA LYS 12 3.403 -8.734 1.716 0.00 0.00 ATOM 197 CB LYS 12 2.245 -9.979 3.117 0.00 0.00 ATOM 198 HB1 LYS 12 1.947 -10.734 2.397 1.00 0.00 ATOM 199 HB2 LYS 12 3.140 -10.325 3.620 1.00 0.00 ATOM 200 CG LYS 12 1.139 -9.792 4.189 0.00 0.00 ATOM 201 HG1 LYS 12 1.467 -9.017 4.906 1.00 0.00 ATOM 202 HG2 LYS 12 0.180 -9.511 3.720 1.00 0.00 ATOM 203 CD LYS 12 0.927 -11.119 4.930 0.00 0.00 ATOM 204 HD1 LYS 12 0.255 -11.739 4.357 1.00 0.00 ATOM 205 HD2 LYS 12 1.873 -11.630 5.051 1.00 0.00 ATOM 206 CE LYS 12 0.311 -10.857 6.306 0.00 0.00 ATOM 207 HE1 LYS 12 -0.440 -10.086 6.227 1.00 0.00 ATOM 208 HE2 LYS 12 1.081 -10.546 6.996 1.00 0.00 ATOM 209 NZ LYS 12 -0.317 -12.111 6.798 0.00 0.00 ATOM 210 HZ1 LYS 12 -0.694 -11.957 7.752 1.00 0.00 ATOM 211 HZ2 LYS 12 0.398 -12.868 6.823 1.00 0.00 ATOM 212 HZ3 LYS 12 -1.089 -12.386 6.157 1.00 0.00 ATOM 213 C LYS 12 1.347 -8.080 1.601 0.00 0.00 ATOM 214 O LYS 12 0.763 -7.096 1.993 0.00 0.00 ATOM 215 N ASP 13 1.031 -8.630 0.442 0.00 0.00 ATOM 216 HN ASP 13 1.585 -9.369 0.083 0.00 0.00 ATOM 217 CA ASP 13 -0.101 -8.032 -0.394 0.00 0.00 ATOM 218 HA ASP 13 0.245 -7.027 -0.683 0.00 0.00 ATOM 219 CB ASP 13 -0.401 -8.945 -1.677 0.00 0.00 ATOM 220 HB1 ASP 13 -1.089 -8.474 -2.403 1.00 0.00 ATOM 221 HB2 ASP 13 -0.871 -9.882 -1.376 1.00 0.00 ATOM 222 CG ASP 13 0.927 -9.257 -2.377 0.00 0.00 ATOM 223 OD1 ASP 13 1.495 -10.298 -2.090 0.00 0.00 ATOM 224 OD2 ASP 13 1.353 -8.451 -3.189 0.00 0.00 ATOM 225 C ASP 13 -1.411 -7.846 0.417 0.00 0.00 ATOM 226 O ASP 13 -2.056 -6.818 0.313 0.00 0.00 ATOM 227 N SER 14 -1.832 -8.827 1.172 0.00 0.00 ATOM 228 HN SER 14 -1.313 -9.635 1.197 0.00 0.00 ATOM 229 CA SER 14 -3.148 -8.691 1.933 0.00 0.00 ATOM 230 HA SER 14 -3.936 -8.574 1.191 0.00 0.00 ATOM 231 CB SER 14 -3.551 -9.946 2.744 0.00 0.00 ATOM 232 HB1 SER 14 -3.841 -10.695 2.061 1.00 0.00 ATOM 233 HB2 SER 14 -2.771 -10.327 3.347 1.00 0.00 ATOM 234 OG SER 14 -4.659 -9.620 3.573 0.00 0.00 ATOM 235 HG SER 14 -5.398 -10.150 3.285 1.00 0.00 ATOM 236 C SER 14 -3.151 -7.451 2.873 0.00 0.00 ATOM 237 O SER 14 -4.197 -7.098 3.386 0.00 0.00 ATOM 238 N ASP 15 -2.017 -6.792 3.149 0.00 0.00 ATOM 239 HN ASP 15 -1.148 -7.080 2.771 0.00 0.00 ATOM 240 CA ASP 15 -2.061 -5.617 4.100 0.00 0.00 ATOM 241 HA ASP 15 -2.811 -5.833 4.859 0.00 0.00 ATOM 242 CB ASP 15 -0.705 -5.508 4.825 0.00 0.00 ATOM 243 HB1 ASP 15 0.097 -5.755 4.150 1.00 0.00 ATOM 244 HB2 ASP 15 -0.566 -4.509 5.217 1.00 0.00 ATOM 245 CG ASP 15 -0.687 -6.502 5.990 0.00 0.00 ATOM 246 OD1 ASP 15 -0.718 -6.055 7.127 0.00 0.00 ATOM 247 OD2 ASP 15 -0.643 -7.691 5.725 0.00 0.00 ATOM 248 C ASP 15 -2.468 -4.269 3.399 0.00 0.00 ATOM 249 O ASP 15 -2.421 -3.219 4.011 0.00 0.00 ATOM 250 N CYS 16 -2.966 -4.302 2.168 0.00 0.00 ATOM 251 HN CYS 16 -3.080 -5.177 1.721 0.00 0.00 ATOM 252 CA CYS 16 -3.490 -3.026 1.491 0.00 0.00 ATOM 253 HA CYS 16 -3.748 -2.304 2.257 0.00 0.00 ATOM 254 HB1 CYS 16 -2.888 -1.384 0.179 1.00 0.00 ATOM 255 HB2 CYS 16 -2.498 -2.960 -0.431 1.00 0.00 ATOM 256 C CYS 16 -4.778 -3.444 0.771 0.00 0.00 ATOM 257 O CYS 16 -4.914 -4.591 0.390 0.00 0.00 ATOM 258 CB CYS 16 -2.516 -2.368 0.458 0.00 0.00 ATOM 259 SG CYS 16 -0.812 -2.221 1.114 0.00 0.00 ATOM 260 N LEU 17 -5.738 -2.556 0.618 0.00 0.00 ATOM 261 HN LEU 17 -5.610 -1.625 0.968 0.00 0.00 ATOM 262 CA LEU 17 -7.048 -2.979 -0.045 0.00 0.00 ATOM 263 HA LEU 17 -6.887 -3.891 -0.621 0.00 0.00 ATOM 264 CB LEU 17 -8.080 -3.267 1.073 0.00 0.00 ATOM 265 HB1 LEU 17 -8.253 -2.364 1.648 1.00 0.00 ATOM 266 HB2 LEU 17 -9.013 -3.589 0.634 1.00 0.00 ATOM 267 CG LEU 17 -7.549 -4.379 2.010 0.00 0.00 ATOM 268 HG LEU 17 -6.668 -4.826 1.590 0.00 0.00 ATOM 269 CD1 LEU 17 -8.607 -5.467 2.181 0.00 0.00 ATOM 270 HD11 LEU 17 -8.362 -6.072 3.039 1.00 0.00 ATOM 271 HD12 LEU 17 -9.575 -5.012 2.322 1.00 0.00 ATOM 272 HD13 LEU 17 -8.624 -6.086 1.296 1.00 0.00 ATOM 273 CD2 LEU 17 -7.198 -3.794 3.380 0.00 0.00 ATOM 274 HD21 LEU 17 -6.720 -2.837 3.247 1.00 0.00 ATOM 275 HD22 LEU 17 -6.523 -4.464 3.894 1.00 0.00 ATOM 276 HD23 LEU 17 -8.097 -3.671 3.964 1.00 0.00 ATOM 277 C LEU 17 -7.582 -1.882 -1.003 0.00 0.00 ATOM 278 O LEU 17 -7.108 -0.763 -0.981 0.00 0.00 ATOM 279 N ALA 18 -8.552 -2.221 -1.876 0.00 0.00 ATOM 280 HN ALA 18 -8.889 -3.172 -1.887 0.00 0.00 ATOM 281 CA ALA 18 -9.123 -1.203 -2.890 0.00 0.00 ATOM 282 HA ALA 18 -10.116 -1.555 -3.236 0.00 0.00 ATOM 283 CB ALA 18 -9.266 0.195 -2.246 0.00 0.00 ATOM 284 HB1 ALA 18 -9.381 0.089 -1.177 1.00 0.00 ATOM 285 HB2 ALA 18 -8.382 0.783 -2.452 1.00 0.00 ATOM 286 HB3 ALA 18 -10.133 0.697 -2.649 1.00 0.00 ATOM 287 C ALA 18 -8.130 -1.136 -4.082 0.00 0.00 ATOM 288 O ALA 18 -7.393 -2.087 -4.272 0.00 0.00 ATOM 289 N GLU 19 -8.053 -0.065 -4.905 0.00 0.00 ATOM 290 HN GLU 19 -8.644 0.754 -4.808 0.00 0.00 ATOM 291 CA GLU 19 -7.049 -0.103 -6.022 0.00 0.00 ATOM 292 HA GLU 19 -7.240 -0.989 -6.645 0.00 0.00 ATOM 293 CB GLU 19 -7.240 1.145 -6.929 0.00 0.00 ATOM 294 HB1 GLU 19 -8.302 1.398 -7.004 1.00 0.00 ATOM 295 HB2 GLU 19 -6.708 1.993 -6.516 1.00 0.00 ATOM 296 CG GLU 19 -6.678 0.827 -8.336 0.00 0.00 ATOM 297 HG1 GLU 19 -5.867 0.116 -8.248 1.00 0.00 ATOM 298 HG2 GLU 19 -6.304 1.733 -8.795 1.00 0.00 ATOM 299 CD GLU 19 -7.774 0.226 -9.230 0.00 0.00 ATOM 300 OE1 GLU 19 -8.733 -0.300 -8.694 0.00 0.00 ATOM 301 OE2 GLU 19 -7.627 0.299 -10.440 0.00 0.00 ATOM 302 C GLU 19 -5.556 -0.144 -5.485 0.00 0.00 ATOM 303 O GLU 19 -4.667 0.112 -6.272 0.00 0.00 ATOM 304 N CYS 20 -5.222 -0.417 -4.178 0.00 0.00 ATOM 305 HN CYS 20 -5.895 -0.590 -3.481 0.00 0.00 ATOM 306 CA CYS 20 -3.755 -0.381 -3.780 0.00 0.00 ATOM 307 HA CYS 20 -3.276 0.254 -4.531 0.00 0.00 ATOM 308 HB1 CYS 20 -4.374 -0.050 -1.706 1.00 0.00 ATOM 309 HB2 CYS 20 -2.722 -0.028 -1.923 1.00 0.00 ATOM 310 C CYS 20 -3.077 -1.820 -3.652 0.00 0.00 ATOM 311 O CYS 20 -3.766 -2.813 -3.519 0.00 0.00 ATOM 312 CB CYS 20 -3.607 0.276 -2.376 0.00 0.00 ATOM 313 SG CYS 20 -3.570 2.077 -2.559 0.00 0.00 ATOM 314 N VAL 21 -1.716 -1.912 -3.604 0.00 0.00 ATOM 315 HN VAL 21 -1.174 -1.122 -3.661 0.00 0.00 ATOM 316 CA VAL 21 -0.960 -3.197 -3.387 0.00 0.00 ATOM 317 HA VAL 21 -1.503 -3.869 -2.675 0.00 0.00 ATOM 318 CB VAL 21 -0.614 -3.920 -4.738 0.00 0.00 ATOM 319 HB VAL 21 0.130 -4.703 -4.531 0.00 0.00 ATOM 320 CG1 VAL 21 -1.871 -4.575 -5.367 0.00 0.00 ATOM 321 HG11 VAL 21 -2.130 -5.481 -4.833 1.00 0.00 ATOM 322 HG12 VAL 21 -1.666 -4.826 -6.398 1.00 0.00 ATOM 323 HG13 VAL 21 -2.702 -3.885 -5.335 1.00 0.00 ATOM 324 CG2 VAL 21 -0.011 -2.914 -5.777 0.00 0.00 ATOM 325 HG21 VAL 21 -0.793 -2.289 -6.186 1.00 0.00 ATOM 326 HG22 VAL 21 0.742 -2.286 -5.314 1.00 0.00 ATOM 327 HG23 VAL 21 0.450 -3.463 -6.593 1.00 0.00 ATOM 328 C VAL 21 0.362 -2.781 -2.711 0.00 0.00 ATOM 329 O VAL 21 0.775 -1.638 -2.763 0.00 0.00 ATOM 330 N CYS 22 1.004 -3.704 -2.079 0.00 0.00 ATOM 331 HN CYS 22 0.624 -4.602 -2.075 0.00 0.00 ATOM 332 CA CYS 22 2.309 -3.403 -1.370 0.00 0.00 ATOM 333 HA CYS 22 2.243 -2.433 -0.872 0.00 0.00 ATOM 334 HB1 CYS 22 3.147 -5.327 -0.857 1.00 0.00 ATOM 335 HB2 CYS 22 1.720 -4.909 0.065 1.00 0.00 ATOM 336 C CYS 22 3.436 -3.399 -2.402 0.00 0.00 ATOM 337 O CYS 22 3.733 -4.430 -2.980 0.00 0.00 ATOM 338 CB CYS 22 2.631 -4.522 -0.343 0.00 0.00 ATOM 339 SG CYS 22 3.725 -3.944 1.007 0.00 0.00 ATOM 340 N LEU 23 4.109 -2.288 -2.607 0.00 0.00 ATOM 341 HN LEU 23 3.899 -1.476 -2.095 0.00 0.00 ATOM 342 CA LEU 23 5.252 -2.309 -3.570 0.00 0.00 ATOM 343 HA LEU 23 5.148 -3.165 -4.193 0.00 0.00 ATOM 344 CB LEU 23 5.327 -1.030 -4.456 0.00 0.00 ATOM 345 HB1 LEU 23 5.681 -0.211 -3.847 1.00 0.00 ATOM 346 HB2 LEU 23 6.024 -1.217 -5.264 1.00 0.00 ATOM 347 CG LEU 23 3.942 -0.621 -5.066 0.00 0.00 ATOM 348 HG LEU 23 3.191 -0.677 -4.293 0.00 0.00 ATOM 349 CD1 LEU 23 4.030 0.819 -5.632 0.00 0.00 ATOM 350 HD11 LEU 23 4.987 0.971 -6.098 1.00 0.00 ATOM 351 HD12 LEU 23 3.258 0.955 -6.381 1.00 0.00 ATOM 352 HD13 LEU 23 3.900 1.541 -4.853 1.00 0.00 ATOM 353 CD2 LEU 23 3.508 -1.507 -6.252 0.00 0.00 ATOM 354 HD21 LEU 23 2.905 -0.910 -6.928 1.00 0.00 ATOM 355 HD22 LEU 23 4.373 -1.865 -6.785 1.00 0.00 ATOM 356 HD23 LEU 23 2.911 -2.333 -5.902 1.00 0.00 ATOM 357 C LEU 23 6.514 -2.557 -2.736 0.00 0.00 ATOM 358 O LEU 23 6.532 -2.307 -1.557 0.00 0.00 ATOM 359 N GLU 24 7.503 -3.178 -3.326 0.00 0.00 ATOM 360 HN GLU 24 7.377 -3.443 -4.256 0.00 0.00 ATOM 361 CA GLU 24 8.744 -3.603 -2.540 0.00 0.00 ATOM 362 HA GLU 24 8.437 -4.432 -1.923 0.00 0.00 ATOM 363 CB GLU 24 9.905 -4.127 -3.427 0.00 0.00 ATOM 364 HB1 GLU 24 10.826 -3.618 -3.139 1.00 0.00 ATOM 365 HB2 GLU 24 9.698 -3.958 -4.470 1.00 0.00 ATOM 366 CG GLU 24 10.083 -5.648 -3.195 0.00 0.00 ATOM 367 HG1 GLU 24 10.871 -6.033 -3.829 1.00 0.00 ATOM 368 HG2 GLU 24 9.158 -6.161 -3.429 1.00 0.00 ATOM 369 CD GLU 24 10.444 -5.903 -1.728 0.00 0.00 ATOM 370 OE1 GLU 24 9.599 -6.418 -1.015 0.00 0.00 ATOM 371 OE2 GLU 24 11.553 -5.574 -1.345 0.00 0.00 ATOM 372 C GLU 24 9.270 -2.506 -1.587 0.00 0.00 ATOM 373 O GLU 24 9.668 -2.825 -0.484 0.00 0.00 ATOM 374 N HIS 25 9.315 -1.231 -1.986 0.00 0.00 ATOM 375 HN HIS 25 9.038 -1.016 -2.895 0.00 0.00 ATOM 376 CA HIS 25 9.858 -0.126 -1.049 0.00 0.00 ATOM 377 HA HIS 25 10.923 -0.206 -1.062 0.00 0.00 ATOM 378 CB HIS 25 9.454 1.331 -1.468 0.00 0.00 ATOM 379 HB1 HIS 25 9.100 1.892 -0.606 1.00 0.00 ATOM 380 HB2 HIS 25 8.669 1.315 -2.172 1.00 0.00 ATOM 381 CG HIS 25 10.644 2.056 -2.058 0.00 0.00 ATOM 382 ND1 HIS 25 11.957 1.802 -1.674 0.00 0.00 ATOM 383 HD1 HIS 25 12.251 1.159 -1.000 0.00 0.00 ATOM 384 CD2 HIS 25 10.721 3.048 -2.999 0.00 0.00 ATOM 385 HD2 HIS 25 9.872 3.494 -3.491 0.00 0.00 ATOM 386 CE1 HIS 25 12.754 2.623 -2.381 0.00 0.00 ATOM 387 HE1 HIS 25 13.831 2.648 -2.291 0.00 0.00 ATOM 388 NE2 HIS 25 12.051 3.404 -3.206 0.00 0.00 ATOM 389 C HIS 25 9.376 -0.335 0.396 0.00 0.00 ATOM 390 O HIS 25 10.036 0.055 1.345 0.00 0.00 ATOM 391 N GLY 26 8.246 -0.968 0.550 0.00 0.00 ATOM 392 HN GLY 26 7.775 -1.279 -0.240 0.00 0.00 ATOM 393 CA GLY 26 7.706 -1.252 1.916 0.00 0.00 ATOM 394 HA1 GLY 26 7.410 -2.293 1.982 1.00 0.00 ATOM 395 HA2 GLY 26 8.494 -1.070 2.633 1.00 0.00 ATOM 396 C GLY 26 6.501 -0.359 2.291 0.00 0.00 ATOM 397 O GLY 26 6.233 -0.213 3.453 0.00 0.00 ATOM 398 N TYR 27 5.743 0.216 1.369 0.00 0.00 ATOM 399 HN TYR 27 5.904 0.085 0.405 0.00 0.00 ATOM 400 CA TYR 27 4.592 1.059 1.826 0.00 0.00 ATOM 401 HA TYR 27 4.262 0.666 2.739 0.00 0.00 ATOM 402 CB TYR 27 5.105 2.531 2.042 0.00 0.00 ATOM 403 HB1 TYR 27 6.167 2.508 2.068 1.00 0.00 ATOM 404 HB2 TYR 27 4.800 2.900 2.998 1.00 0.00 ATOM 405 CG TYR 27 4.684 3.443 0.880 0.00 0.00 ATOM 406 CD1 TYR 27 5.398 3.279 -0.332 0.00 0.00 ATOM 407 HD1 TYR 27 6.229 2.582 -0.392 1.00 0.00 ATOM 408 CD2 TYR 27 3.586 4.402 0.935 0.00 0.00 ATOM 409 HD2 TYR 27 3.014 4.586 1.851 1.00 0.00 ATOM 410 CE1 TYR 27 5.055 4.017 -1.465 0.00 0.00 ATOM 411 HE1 TYR 27 5.606 3.862 -2.348 1.00 0.00 ATOM 412 CE2 TYR 27 3.263 5.155 -0.240 0.00 0.00 ATOM 413 HE2 TYR 27 2.453 5.865 -0.223 1.00 0.00 ATOM 414 CZ TYR 27 3.998 4.955 -1.439 0.00 0.00 ATOM 415 OH TYR 27 3.688 5.674 -2.582 0.00 0.00 ATOM 416 HH TYR 27 4.487 6.131 -2.870 1.00 0.00 ATOM 417 C TYR 27 3.435 0.899 0.835 0.00 0.00 ATOM 418 O TYR 27 3.671 0.626 -0.326 0.00 0.00 ATOM 419 N CYS 28 2.178 1.012 1.271 0.00 0.00 ATOM 420 HN CYS 28 1.985 1.205 2.235 0.00 0.00 ATOM 421 CA CYS 28 1.067 0.791 0.262 0.00 0.00 ATOM 422 HA CYS 28 1.238 -0.206 -0.179 0.00 0.00 ATOM 423 HB1 CYS 28 -0.602 1.837 1.313 1.00 0.00 ATOM 424 HB2 CYS 28 -1.072 0.694 0.097 1.00 0.00 ATOM 425 C CYS 28 1.220 1.874 -0.839 0.00 0.00 ATOM 426 O CYS 28 1.642 2.979 -0.545 0.00 0.00 ATOM 427 CB CYS 28 -0.382 0.853 0.878 0.00 0.00 ATOM 428 SG CYS 28 -0.661 -0.454 2.125 0.00 0.00 ATOM 429 N GLY 29 0.916 1.582 -2.095 0.00 0.00 ATOM 430 HN GLY 29 0.583 0.675 -2.339 0.00 0.00 ATOM 431 CA GLY 29 1.091 2.623 -3.174 0.00 0.00 ATOM 432 HA1 GLY 29 2.141 2.892 -3.265 1.00 0.00 ATOM 433 HA2 GLY 29 0.519 3.517 -2.934 1.00 0.00 ATOM 434 C GLY 29 0.610 2.033 -4.503 0.00 0.00 ATOM 435 OT1 GLY 29 0.673 2.734 -5.497 1.00 0.00 ATOM 436 OT2 GLY 29 0.196 0.883 -4.505 1.00 0.00 END relaxation {* intensity restraints *} nrestraints 2500 { expected number of restraints } { ==================== specify the physical parameters of the system } group CMTI { a group of spectra, CMTI is defined } unresolved CMTI methyl { methyl protons are unresolved } end average 3 { r-3 average to methyl groups } omega CMTI 500.0e6 { spectrometer frequency in Hz } taucorrel CMTI isotropic 2.3e-9 end { correlation time ( in s) } set message off echo off end classification T150 error_input INPUT=UNIFORM VALUE=0.3 MODE=ABSOLUTE END ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "11 " and name "HN ") ) 4.9007D+01 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "12 " and name "HN ") ) 1.3060e+00 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "13 " and name "HN ") ) 9.0718e+00 ASSI ( (segid " " and resid "15 " and name "HN ") ) ( (segid " " and resid "14 " and name "HN ") ) 1.8336e+01 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "19 " and name "HN ") ) 2.6719e+00 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "24 " and name "HN ") ) 1.2719e+01 ASSI ( (segid " " and resid "26 " and name "HN ") ) ( (segid " " and resid "25 " and name "HN ") ) 1.4625e+01 ASSI ( (segid " " and resid "27 " and name "HN ") ) ( (segid " " and resid "26 " and name "HN ") ) 3.4463e+01 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "2 " and name "HA ") ) 4.7897e+01 ASSI ( (segid " " and resid "5 " and name "HN ") OR (segid " " and resid "24 " and name "HN ") ) ( (segid " " and resid "4 " and name "HA ") OR (segid " " and resid "5 " and name "HA ") OR (segid " " and resid "23 " and name "HA ") ) 9.6751e+01 ASSI ( (segid " " and resid "6 " and name "HN ") ) ( (segid " " and resid "5 " and name "HA ") ) 2.5710e+01 ASSI ( (segid " " and resid "7 " and name "HN ") ) ( (segid " " and resid "6 " and name "HA ") ) 6.0429e+01 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "7 " and name "HA ") ) 5.0837e+01 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "8 " and name "HA ") OR (segid " " and resid "9 " and name "HA ") ) 6.0128e+01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "9 " and name "HA ") ) 1.2289e+01 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "11 " and name "HA ") ) 7.1331e+00 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "13 " and name "HA ") ) 7.1339e+00 ASSI ( (segid " " and resid "15 " and name "HN ") ) ( (segid " " and resid "14 " and name "HA ") ) 8.8662e-01 ASSI ( (segid " " and resid "16 " and name "HN ") ) ( (segid " " and resid "15 " and name "HA ") ) 5.2249e+00 ASSI ( (segid " " and resid "18 " and name "HN ") ) ( (segid " " and resid "17 " and name "HA ") ) 4.5373e+01 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "18 " and name "HA ") ) 2.4733e+00 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "20 " and name "HA ") ) 8.5858e+00 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "21 " and name "HA ") ) 4.4875e+01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "24 " and name "HA ") ) 2.0136e+00 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "27 " and name "HA ") ) 2.1036e+01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "28 " and name "HA ") ) 2.7933e+01 ASSI ( (segid " " and resid "18 " and name "HN ") ) ( (segid " " and resid "18 " and name "HA ") ) 2.5032e+01 ASSI ( (segid " " and resid "2 " and name "HN ") ) ( (segid " " and resid "1 " and name "HB1 ") OR (segid " " and resid "1 " and name "HB2 ") ) 3.2053e+00 ASSI ( (segid " " and resid "6 " and name "HN ") ) ( (segid " " and resid "5 " and name "HB1 ") OR (segid " " and resid "5 " and name "HB2 ") ) 4.2849e+00 ASSI ( (segid " " and resid "18 " and name "HN ") ) ( (segid " " and resid "17 " and name "HG ") ) 1.8115e+00 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "18 " and name "HB1 ") OR (segid " " and resid "18 " and name "HB2 ") OR (segid " " and resid "18 " and name "HB3 ") ) 5.1950e+01 ASSI ( (segid " " and resid "2 " and name "HN ") ) ( (segid " " and resid "1 " and name "HG1 ") ) 2.5058e+00 ASSI ( (segid " " and resid "2 " and name "HN ") ) ( (segid " " and resid "1 " and name "HG2 ") ) 2.2927e-01 ASSI ( (segid " " and resid "18 " and name "HN ") ) ( (segid " " and resid "17 " and name "HD11") OR (segid " " and resid "17 " and name "HD12") OR (segid " " and resid "17 " and name "HD13") OR (segid " " and resid "17 " and name "HD21") OR (segid " " and resid "17 " and name "HD22") OR (segid " " and resid "17 " and name "HD23") ) 6.0851e+00 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "18 " and name "HB1 ") OR (segid " " and resid "18 " and name "HB2 ") OR (segid " " and resid "18 " and name "HB3 ") ) 1.2348e+01 ASSI ( (segid " " and resid "5 " and name "HN ") ) ( (segid " " and resid "5 " and name "HB1 ") OR (segid " " and resid "5 " and name "HB2 ") ) 9.4236e+00 ASSI ( (segid " " and resid "15 " and name "HN ") OR (segid " " and resid "16 " and name "HN ") ) ( (segid " " and resid "15 " and name "HB1 ") OR (segid " " and resid "15 " and name "HB2 ") ) 5.0471e+01 ASSI ( (segid " " and resid "18 " and name "HN ") ) ( (segid " " and resid "17 " and name "HB2 ") OR (segid " " and resid "18 " and name "HB1 ") OR (segid " " and resid "18 " and name "HB2 ") OR (segid " " and resid "18 " and name "HB3 ") ) 3.4537e+01 ASSI ( (segid " " and resid "2 " and name "HN ") ) ( (segid " " and resid "2 " and name "HB ") ) 1.2559e+01 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "2 " and name "HG11") OR (segid " " and resid "2 " and name "HG12") OR (segid " " and resid "2 " and name "HG13") ) 1.1066e-01 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "2 " and name "HG21") OR (segid " " and resid "2 " and name "HG22") OR (segid " " and resid "2 " and name "HG23") ) 4.4981e+00 ASSI ( (segid " " and resid "2 " and name "HN ") ) ( (segid " " and resid "2 " and name "HG11") OR (segid " " and resid "2 " and name "HG12") OR (segid " " and resid "2 " and name "HG13") ) 1.2960e+01 ASSI ( (segid " " and resid "2 " and name "HN ") ) ( (segid " " and resid "2 " and name "HG21") OR (segid " " and resid "2 " and name "HG22") OR (segid " " and resid "2 " and name "HG23") ) 4.1173e+00 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "2 " and name "HB ") ) 7.9438e-01 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "2 " and name "HG11") OR (segid " " and resid "2 " and name "HG12") OR (segid " " and resid "2 " and name "HG13") ) 1.7773e+00 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "2 " and name "HG21") OR (segid " " and resid "2 " and name "HG22") OR (segid " " and resid "2 " and name "HG23") ) 9.2336e+00 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 1.0727e+01 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "3 " and name "HB2 ") ) 3.6914e+00 ASSI ( (segid " " and resid "3 " and name "HA ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 8.1042e+00 ASSI ( (segid " " and resid "3 " and name "HA ") ) ( (segid " " and resid "3 " and name "HB2 ") ) 9.8398e+00 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 6.1481e-01 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "3 " and name "HB2 ") ) 1.9019e-01 ASSI ( (segid " " and resid "3 " and name "HA ") ) ( (segid " " and resid "18 " and name "HB1 ") OR (segid " " and resid "18 " and name "HB2 ") OR (segid " " and resid "18 " and name "HB3 ") ) 1.9812e+01 ASSI ( (segid " " and resid "4 " and name "HA ") ) ( (segid " " and resid "4 " and name "HB1 ") ) 2.4665e+01 ASSI ( (segid " " and resid "4 " and name "HA ") ) ( (segid " " and resid "4 " and name "HB2 ") ) 1.0033e+01 ASSI ( (segid " " and resid "5 " and name "HN ") ) ( (segid " " and resid "4 " and name "HB1 ") ) 1.2629e+01 ASSI ( (segid " " and resid "5 " and name "HN ") ) ( (segid " " and resid "4 " and name "HB2 ") ) 7.9253e+00 ASSI ( (segid " " and resid "4 " and name "HD1 ") ) ( (segid " " and resid "3 " and name "HA ") ) 2.2179e+01 ASSI ( (segid " " and resid "4 " and name "HD2 ") ) ( (segid " " and resid "3 " and name "HA ") ) 1.4769e+01 ASSI ( (segid " " and resid "4 " and name "HG1 ") OR (segid " " and resid "4 " and name "HG2 ") ) ( (segid " " and resid "3 " and name "HA ") ) 4.2726e+00 ASSI ( (segid " " and resid "4 " and name "HD1 ") ) ( (segid " " and resid "3 " and name "HN ") ) 5.1385e-01 ASSI ( (segid " " and resid "4 " and name "HD2 ") ) ( (segid " " and resid "3 " and name "HN ") ) 1.0166e+00 ASSI ( (segid " " and resid "6 " and name "HN ") ) ( (segid " " and resid "6 " and name "HG11") ) 1.5258e+01 ASSI ( (segid " " and resid "6 " and name "HN ") ) ( (segid " " and resid "6 " and name "HG12") ) 2.8453e+00 ASSI ( (segid " " and resid "7 " and name "HN ") ) ( (segid " " and resid "6 " and name "HG11") ) 4.4072e-01 ASSI ( (segid " " and resid "7 " and name "HN ") ) ( (segid " " and resid "6 " and name "HG12") ) 3.3039e+00 ASSI ( (segid " " and resid "6 " and name "HA ") ) ( (segid " " and resid "6 " and name "HG11") ) 1.2627e+01 ASSI ( (segid " " and resid "6 " and name "HA ") ) ( (segid " " and resid "6 " and name "HG12") ) 1.5145e+01 ASSI ( (segid " " and resid "6 " and name "HN ") ) ( (segid " " and resid "6 " and name "HB ") ) 1.9203e+01 ASSI ( (segid " " and resid "6 " and name "HA ") ) ( (segid " " and resid "6 " and name "HB ") ) 8.2718e+00 ASSI ( (segid " " and resid "7 " and name "HN ") ) ( (segid " " and resid "6 " and name "HB ") ) 3.3394e+00 ASSI ( (segid " " and resid "6 " and name "HN ") ) ( (segid " " and resid "6 " and name "HG21") OR (segid " " and resid "6 " and name "HG22") OR (segid " " and resid "6 " and name "HG23") ) 3.5202e+00 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "9 " and name "HB2 ") ) 3.2638e+01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "9 " and name "HB1 ") ) 1.3834e+01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "9 " and name "HB2 ") ) 7.5999e+00 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "9 " and name "HB2 ") ) 2.2689e-01 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "9 " and name "HG1 ") ) 2.6055e+01 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "9 " and name "HG2 ") ) 7.8792e+00 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "9 " and name "HG1 ") ) 1.7768e+00 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "9 " and name "HG2 ") ) 1.9194e+00 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB1 ") ) 7.6249e-01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 4.8467e-01 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB1 ") ) 1.5053e+01 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 8.5849e+00 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB1 ") ) 6.1056e+00 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 5.0170e+00 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "11 " and name "HE1 ") OR (segid " " and resid "11 " and name "HE2 ") ) 5.9183e+00 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "12 " and name "HG1 ") ) 2.1855e+01 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "12 " and name "HG2 ") ) 2.4574e+00 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "12 " and name "HG1 ") ) 1.1322e+00 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "12 " and name "HG2 ") ) 1.6707e+01 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "12 " and name "HD1 ") OR (segid " " and resid "12 " and name "HD2 ") ) 1.1154e+00 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "12 " and name "HE1 ") OR (segid " " and resid "12 " and name "HE2 ") ) 1.4894e+00 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "12 " and name "HD1 ") OR (segid " " and resid "12 " and name "HD2 ") ) 3.7294e+00 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "13 " and name "HB1 ") OR (segid " " and resid "22 " and name "HB1 ") ) 5.2675e+00 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "13 " and name "HB2 ") ) 7.8868e+00 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "13 " and name "HB1 ") OR (segid " " and resid "22 " and name "HB1 ") ) 7.4789e+00 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "13 " and name "HB2 ") ) 2.1156e+01 ASSI ( (segid " " and resid "13 " and name "HA ") ) ( (segid " " and resid "13 " and name "HB1 ") ) 7.1077e+00 ASSI ( (segid " " and resid "13 " and name "HA ") ) ( (segid " " and resid "13 " and name "HB2 ") ) 4.3120e+00 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "14 " and name "HB1 ") ) 1.2603e+01 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "14 " and name "HB2 ") ) 9.1856e+00 ASSI ( (segid " " and resid "15 " and name "HN ") ) ( (segid " " and resid "14 " and name "HB1 ") ) 3.5588e+00 ASSI ( (segid " " and resid "15 " and name "HN ") ) ( (segid " " and resid "14 " and name "HB2 ") ) 5.6279e-01 ASSI ( (segid " " and resid "16 " and name "HN ") ) ( (segid " " and resid "16 " and name "HB1 ") ) 1.7920e+00 ASSI ( (segid " " and resid "16 " and name "HN ") ) ( (segid " " and resid "16 " and name "HB2 ") ) 5.4836e+00 ASSI ( (segid " " and resid "17 " and name "HN ") ) ( (segid " " and resid "16 " and name "HB1 ") ) 1.0505e+01 ASSI ( (segid " " and resid "17 " and name "HN ") ) ( (segid " " and resid "16 " and name "HB2 ") ) 9.5729e+00 ASSI ( (segid " " and resid "16 " and name "HB1 ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 2.4189e+01 ASSI ( (segid " " and resid "16 " and name "HB2 ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 2.3170e+01 ASSI ( (segid " " and resid "16 " and name "HB2 ") ) ( (segid " " and resid "20 " and name "HB2 ") ) 3.5191e+00 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 2.7815e+01 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "20 " and name "HB2 ") ) 8.6497e+00 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 9.6900e+00 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "20 " and name "HB2 ") ) 1.9979e+01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "20 " and name "HB2 ") ) 4.1676e+00 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG11") OR (segid " " and resid "21 " and name "HG12") OR (segid " " and resid "21 " and name "HG13") ) 4.8643e+00 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG21") OR (segid " " and resid "21 " and name "HG22") OR (segid " " and resid "21 " and name "HG23") ) 4.4465e+01 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "21 " and name "HB ") ) 4.6227e+00 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG11") OR (segid " " and resid "21 " and name "HG12") OR (segid " " and resid "21 " and name "HG13") ) 5.8590e+00 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG21") OR (segid " " and resid "21 " and name "HG22") OR (segid " " and resid "21 " and name "HG23") ) 2.3979e+00 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "21 " and name "HB ") ) 4.2123e+01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG21") OR (segid " " and resid "21 " and name "HG22") OR (segid " " and resid "21 " and name "HG23") ) 2.5737e+00 ASSI ( (segid " " and resid "21 " and name "HA ") ) ( (segid " " and resid "21 " and name "HG11") OR (segid " " and resid "21 " and name "HG12") OR (segid " " and resid "21 " and name "HG13") ) 2.0771e+01 ASSI ( (segid " " and resid "21 " and name "HA ") ) ( (segid " " and resid "21 " and name "HG21") OR (segid " " and resid "21 " and name "HG22") OR (segid " " and resid "21 " and name "HG23") ) 9.3952e-01 ASSI ( (segid " " and resid "21 " and name "HA ") ) ( (segid " " and resid "21 " and name "HB ") ) 2.0599e+01 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB1 ") ) 1.4002e+01 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB2 ") ) 2.6191e+01 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB1 ") ) 2.5330e+00 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB2 ") ) 3.5136e+00 ASSI ( (segid " " and resid "22 " and name "HB2 ") ) ( (segid " " and resid "13 " and name "HN ") ) 1.2598e+00 ASSI ( (segid " " and resid "22 " and name "HB2 ") ) ( (segid " " and resid "13 " and name "HA ") ) 2.1019e+01 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB1 ") ) 1.9041e+01 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB2 ") ) 4.5645e+00 ASSI ( (segid " " and resid "24 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB1 ") OR (segid " " and resid "24 " and name "HB2 ") ) 4.8936e+01 ASSI ( (segid " " and resid "24 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB2 ") ) 1.8837e+01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB1 ") OR (segid " " and resid "24 " and name "HB2 ") ) 1.0949e+01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB2 ") ) 1.8987e+00 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB1 ") ) 2.4559e-01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB2 ") ) 1.4034e-01 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "23 " and name "HG ") ) 3.2214e+01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "23 " and name "HG ") ) 5.2676e+00 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD11") OR (segid " " and resid "23 " and name "HD12") OR (segid " " and resid "23 " and name "HD13") ) 8.8435e+00 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD21") OR (segid " " and resid "23 " and name "HD22") OR (segid " " and resid "23 " and name "HD23") ) 5.8419e+00 ASSI ( (segid " " and resid "24 " and name "HN ") ) ( (segid " " and resid "17 " and name "HD11") OR (segid " " and resid "17 " and name "HD12") OR (segid " " and resid "17 " and name "HD13") OR (segid " " and resid "23 " and name "HD11") OR (segid " " and resid "23 " and name "HD12") OR (segid " " and resid "23 " and name "HD13") ) 2.5847e-01 ASSI ( (segid " " and resid "24 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD21") OR (segid " " and resid "23 " and name "HD22") OR (segid " " and resid "23 " and name "HD23") ) 5.6001e+00 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD11") OR (segid " " and resid "23 " and name "HD12") OR (segid " " and resid "23 " and name "HD13") ) 1.5377e-01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD21") OR (segid " " and resid "23 " and name "HD22") OR (segid " " and resid "23 " and name "HD23") ) 1.9138e+00 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "23 " and name "HD11") OR (segid " " and resid "23 " and name "HD12") OR (segid " " and resid "23 " and name "HD13") ) 2.4962e-01 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "23 " and name "HD21") OR (segid " " and resid "23 " and name "HD22") OR (segid " " and resid "23 " and name "HD23") ) 1.6225e-01 ASSI ( (segid " " and resid "24 " and name "HN ") ) ( (segid " " and resid "24 " and name "HB1 ") ) 7.4665e+00 ASSI ( (segid " " and resid "24 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB1 ") OR (segid " " and resid "24 " and name "HB2 ") ) 2.5332e+01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "24 " and name "HB1 ") ) 1.2837e+01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "23 " and name "HB1 ") OR (segid " " and resid "24 " and name "HB2 ") ) 2.8120e+00 ASSI ( (segid " " and resid "24 " and name "HA ") ) ( (segid " " and resid "24 " and name "HB1 ") ) 2.1003e+01 ASSI ( (segid " " and resid "24 " and name "HA ") ) ( (segid " " and resid "24 " and name "HB2 ") ) 3.4392e+01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "25 " and name "HB1 ") ) 6.5906e+00 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "25 " and name "HB2 ") ) 1.7198e+01 ASSI ( (segid " " and resid "26 " and name "HN ") ) ( (segid " " and resid "25 " and name "HB1 ") ) 4.3892e+00 ASSI ( (segid " " and resid "26 " and name "HN ") ) ( (segid " " and resid "25 " and name "HB2 ") ) 6.9391e+00 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "25 " and name "HB1 ") ) 1.3952e+01 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "25 " and name "HB2 ") ) 1.3287e+01 ASSI ( (segid " " and resid "27 " and name "HN ") OR (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "27 " and name "HB1 ") ) 4.9805e+01 ASSI ( (segid " " and resid "27 " and name "HN ") ) ( (segid " " and resid "27 " and name "HB2 ") OR (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) 2.8982e+01 ASSI ( (segid " " and resid "27 " and name "HA ") ) ( (segid " " and resid "27 " and name "HB1 ") ) 1.1794e+01 ASSI ( (segid " " and resid "27 " and name "HA ") ) ( (segid " " and resid "27 " and name "HB2 ") ) 1.9718e+01 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "27 " and name "HB1 ") ) 7.7786e+00 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "27 " and name "HB2 ") ) 7.8677e+00 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "28 " and name "HB1 ") ) 4.2048e+00 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "28 " and name "HB2 ") ) 7.1609e+00 ASSI ( (segid " " and resid "28 " and name "HA ") ) ( (segid " " and resid "28 " and name "HB1 ") ) 1.2753e+01 ASSI ( (segid " " and resid "28 " and name "HA ") ) ( (segid " " and resid "28 " and name "HB2 ") ) 3.4141e+01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "28 " and name "HB1 ") ) 1.5660e+00 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "28 " and name "HB2 ") ) 1.3870e+01 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "3 " and name "HA ") ) 1.4803e+00 ASSI ( (segid " " and resid "9 " and name "HA ") ) ( (segid " " and resid "27 " and name "HA ") ) 4.5848e+01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "27 " and name "HA ") ) 1.9196e+00 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "28 " and name "HA ") ) 4.1232e+00 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "29 " and name "HN ") ) 1.3251e+01 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "28 " and name "HA ") ) 1.1629e+01 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "29 " and name "HN ") ) 2.0953e+00 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "27 " and name "HN ") ) 8.1722e+00 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "13 " and name "HA ") ) 6.9060e+00 ASSI ( (segid " " and resid "2 " and name "HN ") ) ( (segid " " and resid "19 " and name "HG1 ") OR (segid " " and resid "19 " and name "HG2 ") ) 6.1034e-01 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "29 " and name "HA2 ") ) 5.9430e-01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "21 " and name "HA ") ) 1.0399e+00 ASSI ( (segid " " and resid "7 " and name "HN ") ) ( (segid " " and resid "6 " and name "HG21") OR (segid " " and resid "6 " and name "HG22") OR (segid " " and resid "6 " and name "HG23") OR (segid " " and resid "7 " and name "HD11") OR (segid " " and resid "7 " and name "HD12") OR (segid " " and resid "7 " and name "HD13") OR (segid " " and resid "7 " and name "HD21") OR (segid " " and resid "7 " and name "HD22") OR (segid " " and resid "7 " and name "HD23") ) 2.6427e+01 ASSI ( (segid " " and resid "7 " and name "HN ") ) ( (segid " " and resid "7 " and name "HB1 ") OR (segid " " and resid "7 " and name "HB2 ") OR (segid " " and resid "7 " and name "HG ") ) 6.7734e+01 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "7 " and name "HB1 ") OR (segid " " and resid "7 " and name "HB2 ") OR (segid " " and resid "7 " and name "HG ") ) 8.4605e+00 ASSI ( (segid " " and resid "6 " and name "HA ") ) ( (segid " " and resid "7 " and name "HB1 ") OR (segid " " and resid "7 " and name "HB2 ") OR (segid " " and resid "7 " and name "HG ") ) 3.0487e+00 ASSI ( (segid " " and resid "7 " and name "HN ") ) ( (segid " " and resid "6 " and name "HG21") OR (segid " " and resid "6 " and name "HG22") OR (segid " " and resid "6 " and name "HG23") OR (segid " " and resid "7 " and name "HD11") OR (segid " " and resid "7 " and name "HD12") OR (segid " " and resid "7 " and name "HD13") OR (segid " " and resid "7 " and name "HD21") OR (segid " " and resid "7 " and name "HD22") OR (segid " " and resid "7 " and name "HD23") ) 1.4588e+01 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "6 " and name "HG21") OR (segid " " and resid "6 " and name "HG22") OR (segid " " and resid "6 " and name "HG23") OR (segid " " and resid "7 " and name "HD11") OR (segid " " and resid "7 " and name "HD12") OR (segid " " and resid "7 " and name "HD13") OR (segid " " and resid "7 " and name "HD21") OR (segid " " and resid "7 " and name "HD22") OR (segid " " and resid "7 " and name "HD23") ) 1.2575e+01 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "7 " and name "HD11") OR (segid " " and resid "7 " and name "HD12") OR (segid " " and resid "7 " and name "HD13") OR (segid " " and resid "7 " and name "HD21") OR (segid " " and resid "7 " and name "HD22") OR (segid " " and resid "7 " and name "HD23") ) 3.0584e+01 ASSI ( (segid " " and resid "27 " and name "HE1 ") OR (segid " " and resid "27 " and name "HE2 ") ) ( (segid " " and resid "7 " and name "HD11") OR (segid " " and resid "7 " and name "HD12") OR (segid " " and resid "7 " and name "HD13") OR (segid " " and resid "7 " and name "HD21") OR (segid " " and resid "7 " and name "HD22") OR (segid " " and resid "7 " and name "HD23") ) 4.1018e+00 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "8 " and name "HB1 ") OR (segid " " and resid "8 " and name "HB2 ") ) 2.1417e+01 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "8 " and name "HB1 ") OR (segid " " and resid "8 " and name "HB2 ") OR (segid " " and resid "9 " and name "HB1 ") ) 6.7894e+00 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "8 " and name "HG1 ") OR (segid " " and resid "8 " and name "HG2 ") ) 1.0737e+01 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "8 " and name "HG1 ") OR (segid " " and resid "8 " and name "HG2 ") ) 3.0679e+00 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "8 " and name "HB1 ") OR (segid " " and resid "8 " and name "HB2 ") OR (segid " " and resid "9 " and name "HB1 ") ) 8.2481e+00 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "11 " and name "HB1 ") OR (segid " " and resid "11 " and name "HB2 ") OR (segid " " and resid "11 " and name "HD1 ") OR (segid " " and resid "11 " and name "HD2 ") ) 1.2274e+01 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "11 " and name "HB1 ") OR (segid " " and resid "11 " and name "HB2 ") OR (segid " " and resid "11 " and name "HD1 ") OR (segid " " and resid "11 " and name "HD2 ") ) 5.7221e+00 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "11 " and name "HG1 ") OR (segid " " and resid "11 " and name "HG2 ") ) 2.5186e+01 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "12 " and name "HB1 ") OR (segid " " and resid "12 " and name "HB2 ") ) 1.0589e+01 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "12 " and name "HB1 ") OR (segid " " and resid "12 " and name "HB2 ") ) 3.0239e+01 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "12 " and name "HB1 ") OR (segid " " and resid "12 " and name "HB2 ") ) 1.7924e+00 ASSI ( (segid " " and resid "18 " and name "HN ") ) ( (segid " " and resid "17 " and name "HB1 ") OR (segid " " and resid "17 " and name "HB2 ") OR (segid " " and resid "18 " and name "HB1 ") OR (segid " " and resid "18 " and name "HB2 ") OR (segid " " and resid "18 " and name "HB3 ") ) 3.7151e+01 ASSI ( (segid " " and resid "2 " and name "HN ") ) ( (segid " " and resid "19 " and name "HB1 ") OR (segid " " and resid "19 " and name "HB2 ") ) 1.4573e+01 ASSI ( (segid " " and resid "27 " and name "HN ") ) ( (segid " " and resid "26 " and name "HA1 ") OR (segid " " and resid "26 " and name "HA2 ") ) 1.1972e+01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "26 " and name "HA1 ") OR (segid " " and resid "26 " and name "HA2 ") ) 2.4823e+00 ASSI ( (segid " " and resid "26 " and name "HN ") ) ( (segid " " and resid "26 " and name "HA1 ") OR (segid " " and resid "26 " and name "HA2 ") ) 3.8513e+01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "29 " and name "HA1 ") OR (segid " " and resid "29 " and name "HA2 ") ) 3.5318e+01 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "29 " and name "HA1 ") OR (segid " " and resid "29 " and name "HA2 ") ) 1.2436e-01 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "2 " and name "HN ") ) 3.9049e+00 ASSI ( (segid " " and resid "6 " and name "HN ") ) ( (segid " " and resid "5 " and name "HN ") ) 2.7186e+00 ASSI ( (segid " " and resid "7 " and name "HN ") ) ( (segid " " and resid "6 " and name "HN ") ) 2.4168e+00 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "7 " and name "HN ") ) 2.2723e-01 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "8 " and name "HN ") ) 3.0248e-01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "9 " and name "HN ") ) 2.5768e-02 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "10 " and name "HN ") ) 1.1953e+00 ASSI ( (segid " " and resid "16 " and name "HN ") ) ( (segid " " and resid "15 " and name "HN ") ) 1.0767e+01 ASSI ( (segid " " and resid "17 " and name "HN ") ) ( (segid " " and resid "16 " and name "HN ") ) 8.1214e-01 ASSI ( (segid " " and resid "18 " and name "HN ") ) ( (segid " " and resid "17 " and name "HN ") ) 5.2561e-02 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "18 " and name "HN ") ) 1.1749e-01 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "20 " and name "HN ") ) 2.6706e+00 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "21 " and name "HN ") ) 1.9995e+00 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "22 " and name "HN ") ) 1.7999e+00 ASSI ( (segid " " and resid "24 " and name "HN ") ) ( (segid " " and resid "23 " and name "HN ") ) 3.1737e+00 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "27 " and name "HN ") ) 5.0458e-01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "28 " and name "HN ") ) 7.8658e-01 ASSI ( (segid " " and resid "2 " and name "HN ") ) ( (segid " " and resid "1 " and name "HA ") ) 1.1495e+01 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "10 " and name "HA ") ) 4.6098e+01 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "12 " and name "HA ") ) 3.0636e+01 ASSI ( (segid " " and resid "17 " and name "HN ") ) ( (segid " " and resid "16 " and name "HA ") ) 5.0930e+01 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "19 " and name "HA ") ) 1.3895e+00 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "22 " and name "HA ") ) 5.2277e+01 ASSI ( (segid " " and resid "26 " and name "HN ") ) ( (segid " " and resid "25 " and name "HA ") ) 6.7707e+00 ASSI ( (segid " " and resid "16 " and name "HN ") ) ( (segid " " and resid "14 " and name "HA ") ) 3.3465e+00 ASSI ( (segid " " and resid "6 " and name "HN ") ) ( (segid " " and resid "5 " and name "HG1 ") OR (segid " " and resid "5 " and name "HG2 ") ) 4.3084e+00 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) 3.0213e+00 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "27 " and name "HN ") ) 4.9159e-01 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "15 " and name "HN ") ) 7.6384e+00 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "15 " and name "HN ") ) 1.1952e+00 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "19 " and name "HG1 ") OR (segid " " and resid "19 " and name "HG2 ") ) 4.6637e+00 ASSI ( (segid " " and resid "5 " and name "HN ") ) ( (segid " " and resid "5 " and name "HG1 ") OR (segid " " and resid "5 " and name "HG2 ") ) 2.7544e+01 ASSI ( (segid " " and resid "5 " and name "HN ") ) ( (segid " " and resid "5 " and name "HD1 ") OR (segid " " and resid "5 " and name "HD2 ") ) 2.3208e+00 ASSI ( (segid " " and resid "19 " and name "HN ") ) ( (segid " " and resid "19 " and name "HG1 ") OR (segid " " and resid "19 " and name "HG2 ") ) 4.2568e+00 ASSI ( (segid " " and resid "20 " and name "HA ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 3.4341e+00 ASSI ( (segid " " and resid "20 " and name "HA ") ) ( (segid " " and resid "3 " and name "HB2 ") ) 1.0083e+00 ASSI ( (segid " " and resid "7 " and name "HN ") ) ( (segid " " and resid "7 " and name "HG ") ) 6.7616e+00 ASSI ( (segid " " and resid "9 " and name "HA ") ) ( (segid " " and resid "9 " and name "HB1 ") ) 2.0706e+01 ASSI ( (segid " " and resid "9 " and name "HA ") ) ( (segid " " and resid "9 " and name "HB2 ") ) 8.0605e+00 ASSI ( (segid " " and resid "10 " and name "HA ") ) ( (segid " " and resid "10 " and name "HB1 ") ) 3.4524e+01 ASSI ( (segid " " and resid "10 " and name "HA ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 3.5796e+01 ASSI ( (segid " " and resid "22 " and name "HB2 ") ) ( (segid " " and resid "10 " and name "HB1 ") ) 3.5562e+00 ASSI ( (segid " " and resid "22 " and name "HB2 ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 9.2894e-01 ASSI ( (segid " " and resid "15 " and name "HB1 ") OR (segid " " and resid "15 " and name "HB2 ") ) ( (segid " " and resid "10 " and name "HB1 ") ) 3.7734e+01 ASSI ( (segid " " and resid "15 " and name "HB1 ") OR (segid " " and resid "15 " and name "HB2 ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 6.9582e+00 ASSI ( (segid " " and resid "15 " and name "HB1 ") OR (segid " " and resid "15 " and name "HB2 ") ) ( (segid " " and resid "10 " and name "HA ") ) 3.0139e+01 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "11 " and name "HE1 ") OR (segid " " and resid "11 " and name "HE2 ") ) 1.5263e+00 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "12 " and name "HG1 ") ) 1.1372e+00 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "12 " and name "HG2 ") ) 5.8717e-01 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "12 " and name "HD1 ") OR (segid " " and resid "12 " and name "HD2 ") ) 1.9223e+00 ASSI ( (segid " " and resid "13 " and name "HB2 ") ) ( (segid " " and resid "21 " and name "HA ") ) 2.5117e-01 ASSI ( (segid " " and resid "13 " and name "HB2 ") ) ( (segid " " and resid "22 " and name "HN ") ) 1.0503e+00 ASSI ( (segid " " and resid "13 " and name "HB1 ") ) ( (segid " " and resid "21 " and name "HG11") ) 8.5293e-01 ASSI ( (segid " " and resid "13 " and name "HB2 ") ) ( (segid " " and resid "21 " and name "HG11") ) 2.6128e+00 ASSI ( (segid " " and resid "13 " and name "HB1 ") ) ( (segid " " and resid "21 " and name "HG21") ) 8.2376e-01 ASSI ( (segid " " and resid "13 " and name "HB2 ") ) ( (segid " " and resid "21 " and name "HG21") ) 1.8966e-01 ASSI ( (segid " " and resid "14 " and name "HA ") ) ( (segid " " and resid "14 " and name "HB1 ") ) 4.3022e+01 ASSI ( (segid " " and resid "14 " and name "HA ") ) ( (segid " " and resid "14 " and name "HB2 ") ) 4.1530e+01 ASSI ( (segid " " and resid "16 " and name "HA ") ) ( (segid " " and resid "16 " and name "HB1 ") ) 2.2464e+01 ASSI ( (segid " " and resid "16 " and name "HA ") ) ( (segid " " and resid "16 " and name "HB2 ") ) 2.8011e+01 ASSI ( (segid " " and resid "20 " and name "HA ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 1.5074e+01 ASSI ( (segid " " and resid "20 " and name "HA ") ) ( (segid " " and resid "20 " and name "HB2 ") ) 1.1175e+01 ASSI ( (segid " " and resid "28 " and name "HA ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 9.8602e-01 ASSI ( (segid " " and resid "28 " and name "HA ") ) ( (segid " " and resid "20 " and name "HB2 ") ) 6.1904e-01 ASSI ( (segid " " and resid "28 " and name "HB2 ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 2.3989e+00 ASSI ( (segid " " and resid "28 " and name "HB2 ") ) ( (segid " " and resid "20 " and name "HB2 ") ) 1.0432e+01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 1.2422e+00 ASSI ( (segid " " and resid "21 " and name "HA ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 1.3779e+00 ASSI ( (segid " " and resid "21 " and name "HA ") ) ( (segid " " and resid "20 " and name "HB2 ") ) 4.6328e-01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG11") ) 1.1024e+00 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "21 " and name "HB ") ) 8.8912e-01 ASSI ( (segid " " and resid "20 " and name "HB1 ") ) ( (segid " " and resid "21 " and name "HG11") ) 1.0390e+00 ASSI ( (segid " " and resid "20 " and name "HB1 ") ) ( (segid " " and resid "21 " and name "HG21") ) 1.2151e+00 ASSI ( (segid " " and resid "20 " and name "HB2 ") ) ( (segid " " and resid "21 " and name "HG11") ) 8.2990e-01 ASSI ( (segid " " and resid "20 " and name "HB2 ") ) ( (segid " " and resid "21 " and name "HG21") ) 2.0531e-02 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG21") ) 2.2756e+00 ASSI ( (segid " " and resid "22 " and name "HA ") ) ( (segid " " and resid "22 " and name "HB2 ") ) 2.2249e+01 ASSI ( (segid " " and resid "22 " and name "HA ") ) ( (segid " " and resid "22 " and name "HB1 ") ) 7.9040e+00 ASSI ( (segid " " and resid "22 " and name "HB1 ") ) ( (segid " " and resid "13 " and name "HA ") ) 7.3055e+00 ASSI ( (segid " " and resid "22 " and name "HB2 ") ) ( (segid " " and resid "10 " and name "HB1 ") ) 3.7901e+00 ASSI ( (segid " " and resid "22 " and name "HB2 ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 1.5657e+00 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB1 ") ) 5.3916e-01 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB2 ") ) 3.0773e+00 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB1 ") ) 5.3985e-01 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB2 ") ) 3.2523e-01 ASSI ( (segid " " and resid "23 " and name "HA ") ) ( (segid " " and resid "23 " and name "HB1 ") ) 1.7963e+01 ASSI ( (segid " " and resid "23 " and name "HA ") ) ( (segid " " and resid "23 " and name "HB2 ") ) 3.3742e+01 ASSI ( (segid " " and resid "24 " and name "HN ") ) ( (segid " " and resid "23 " and name "HG ") ) 3.0424e+00 ASSI ( (segid " " and resid "23 " and name "HA ") ) ( (segid " " and resid "23 " and name "HG ") ) 1.1310e+01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "23 " and name "HG ") ) 1.2157e-01 ASSI ( (segid " " and resid "23 " and name "HA ") ) ( (segid " " and resid "23 " and name "HD11") ) 7.9610e+00 ASSI ( (segid " " and resid "23 " and name "HA ") ) ( (segid " " and resid "23 " and name "HD21") ) 6.7733e+00 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD11") ) 1.8271e-01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD21") ) 7.3317e-01 ASSI ( (segid " " and resid "25 " and name "HD2 ") ) ( (segid " " and resid "23 " and name "HD11") ) 3.7015e-01 ASSI ( (segid " " and resid "25 " and name "HD2 ") ) ( (segid " " and resid "23 " and name "HD21") ) 1.0578e-01 ASSI ( (segid " " and resid "25 " and name "HA ") ) ( (segid " " and resid "25 " and name "HB1 ") ) 7.7389e+00 ASSI ( (segid " " and resid "25 " and name "HA ") ) ( (segid " " and resid "25 " and name "HB2 ") ) 2.3950e+01 ASSI ( (segid " " and resid "25 " and name "HD2 ") ) ( (segid " " and resid "25 " and name "HB1 ") ) 1.7652e+01 ASSI ( (segid " " and resid "25 " and name "HD2 ") ) ( (segid " " and resid "25 " and name "HB2 ") ) 1.0774e+01 ASSI ( (segid " " and resid "27 " and name "HE1 ") OR (segid " " and resid "27 " and name "HE2 ") ) ( (segid " " and resid "25 " and name "HB1 ") ) 2.6147e+00 ASSI ( (segid " " and resid "27 " and name "HE1 ") OR (segid " " and resid "27 " and name "HE2 ") ) ( (segid " " and resid "25 " and name "HB2 ") ) 4.7033e-01 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "27 " and name "HB1 ") ) 2.7818e+01 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "27 " and name "HB2 ") ) 9.1614e+00 ASSI ( (segid " " and resid "8 " and name "HE1 ") ) ( (segid " " and resid "16 " and name "HA ") ) 3.5472e-01 ASSI ( (segid " " and resid "8 " and name "HE1 ") ) ( (segid " " and resid "10 " and name "HA ") ) 2.8359e-01 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "28 " and name "HN ") ) 4.3180e+00 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) 2.1213e+00 ASSI ( (segid " " and resid "22 " and name "HA ") ) ( (segid " " and resid "28 " and name "HA ") ) 3.1361e+01 ASSI ( (segid " " and resid "13 " and name "HA ") ) ( (segid " " and resid "21 " and name "HA ") ) 6.8881e+00 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "28 " and name "HN ") ) 7.7280e-01 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "9 " and name "HA ") ) 1.6240e+00 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) 1.4014e+00 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "27 " and name "HN ") ) 2.0257e+00 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "28 " and name "HA ") ) 3.9722e-01 ASSI ( (segid " " and resid "29 " and name "HN ") ) ( (segid " " and resid "20 " and name "HA ") ) 1.5718e+00 ASSI ( (segid " " and resid "3 " and name "HA ") ) ( (segid " " and resid "2 " and name "HG11") OR (segid " " and resid "2 " and name "HG12") OR (segid " " and resid "2 " and name "HG13") OR (segid " " and resid "2 " and name "HG21") OR (segid " " and resid "2 " and name "HG22") OR (segid " " and resid "2 " and name "HG23") ) 4.0310e-01 ASSI ( (segid " " and resid "4 " and name "HD1 ") OR (segid " " and resid "4 " and name "HD2 ") ) ( (segid " " and resid "2 " and name "HG11") OR (segid " " and resid "2 " and name "HG12") OR (segid " " and resid "2 " and name "HG13") OR (segid " " and resid "2 " and name "HG21") OR (segid " " and resid "2 " and name "HG22") OR (segid " " and resid "2 " and name "HG23") ) 2.1764e+01 ASSI ( (segid " " and resid "4 " and name "HD1 ") OR (segid " " and resid "4 " and name "HD2 ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 4.9442e+00 ASSI ( (segid " " and resid "4 " and name "HD1 ") OR (segid " " and resid "4 " and name "HD2 ") ) ( (segid " " and resid "3 " and name "HB2 ") ) 3.1608e+00 ASSI ( (segid " " and resid "4 " and name "HD1 ") OR (segid " " and resid "4 " and name "HD2 ") ) ( (segid " " and resid "18 " and name "HB1 ") ) 2.2903e+01 ASSI ( (segid " " and resid "6 " and name "HG21") ) ( (segid " " and resid "8 " and name "HB1 ") OR (segid " " and resid "8 " and name "HB2 ") ) 1.0853e+01 ASSI ( (segid " " and resid "25 " and name "HD2 ") ) ( (segid " " and resid "7 " and name "HD11") OR (segid " " and resid "7 " and name "HD12") OR (segid " " and resid "7 " and name "HD13") OR (segid " " and resid "7 " and name "HD21") OR (segid " " and resid "7 " and name "HD22") OR (segid " " and resid "7 " and name "HD23") ) 9.3356e-02 ASSI ( (segid " " and resid "7 " and name "HD11") OR (segid " " and resid "7 " and name "HD12") OR (segid " " and resid "7 " and name "HD13") OR (segid " " and resid "7 " and name "HD21") OR (segid " " and resid "7 " and name "HD22") OR (segid " " and resid "7 " and name "HD23") ) ( (segid " " and resid "27 " and name "HB1 ") ) 2.7250e+00 ASSI ( (segid " " and resid "7 " and name "HD11") OR (segid " " and resid "7 " and name "HD12") OR (segid " " and resid "7 " and name "HD13") OR (segid " " and resid "7 " and name "HD21") OR (segid " " and resid "7 " and name "HD22") OR (segid " " and resid "7 " and name "HD23") ) ( (segid " " and resid "27 " and name "HB2 ") ) 2.8546e-01 ASSI ( (segid " " and resid "8 " and name "HA ") ) ( (segid " " and resid "8 " and name "HB1 ") OR (segid " " and resid "8 " and name "HB2 ") ) 4.2347e+01 ASSI ( (segid " " and resid "27 " and name "HE1 ") ) ( (segid " " and resid "9 " and name "HG1 ") OR (segid " " and resid "9 " and name "HG2 ") ) 1.6698e+01 ASSI ( (segid " " and resid "27 " and name "HD1 ") OR (segid " " and resid "27 " and name "HD2 ") ) ( (segid " " and resid "9 " and name "HG1 ") OR (segid " " and resid "9 " and name "HG2 ") ) 7.2958e+00 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "11 " and name "HD1 ") OR (segid " " and resid "11 " and name "HD2 ") ) 7.4986e-01 ASSI ( (segid " " and resid "12 " and name "HA ") ) ( (segid " " and resid "12 " and name "HB1 ") OR (segid " " and resid "12 " and name "HB2 ") ) 3.6147e+01 ASSI ( (segid " " and resid "17 " and name "HN ") ) ( (segid " " and resid "17 " and name "HB1 ") OR (segid " " and resid "17 " and name "HB2 ") ) 1.8410e+01 ASSI ( (segid " " and resid "17 " and name "HN ") ) ( (segid " " and resid "17 " and name "HD11") OR (segid " " and resid "17 " and name "HD12") OR (segid " " and resid "17 " and name "HD13") OR (segid " " and resid "17 " and name "HD21") OR (segid " " and resid "17 " and name "HD22") OR (segid " " and resid "17 " and name "HD23") ) 1.5643e+01 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "19 " and name "HB1 ") OR (segid " " and resid "19 " and name "HB2 ") ) 1.0450e+00 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "24 " and name "HG1 ") OR (segid " " and resid "24 " and name "HG2 ") ) 3.8658e-01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "26 " and name "HA1 ") OR (segid " " and resid "26 " and name "HA2 ") ) 6.1119e+00 ASSI ( (segid " " and resid "29 " and name "HA1 ") OR (segid " " and resid "29 " and name "HA2 ") ) ( (segid " " and resid "23 " and name "HD11") ) 2.0088e+01 ASSI ( (segid " " and resid "29 " and name "HA1 ") OR (segid " " and resid "29 " and name "HA2 ") ) ( (segid " " and resid "23 " and name "HD21") ) 4.3593e+00 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "18 " and name "HB1 ") OR (segid " " and resid "18 " and name "HB2 ") OR (segid " " and resid "18 " and name "HB3 ") ) 3.3867e-01 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "19 " and name "HN ") ) 6.8535e-01 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "19 " and name "HB1 ") ) 2.0413e-01 ASSI ( (segid " " and resid "3 " and name "HN ") ) ( (segid " " and resid "19 " and name "HB2 ") ) 6.7522e-01 ASSI ( (segid " " and resid "5 " and name "HN ") ) ( (segid " " and resid "8 " and name "HG1 ") ) 1.2378e-02 ASSI ( (segid " " and resid "5 " and name "HN ") ) ( (segid " " and resid "8 " and name "HG2 ") ) 4.8592e-02 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "6 " and name "HB ") ) 6.4830e-01 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "6 " and name "HG21") OR (segid " " and resid "6 " and name "HG22") OR (segid " " and resid "6 " and name "HG23") ) 7.7897e-01 ASSI ( (segid " " and resid "8 " and name "HN ") ) ( (segid " " and resid "26 " and name "HA1 ") OR (segid " " and resid "26 " and name "HA2 ") ) 2.0051e-03 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "25 " and name "HN ") ) 3.5200e-02 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "25 " and name "HA ") ) 9.7342e-02 ASSI ( (segid " " and resid "9 " and name "HN ") ) ( (segid " " and resid "26 " and name "HN ") ) 4.8228e-02 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "13 " and name "HB1 ") ) 7.8860e-03 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 5.9316e-02 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "22 " and name "HN ") ) 3.6976e-02 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "23 " and name "HN ") ) 1.3526e-01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD11") OR (segid " " and resid "23 " and name "HD12") OR (segid " " and resid "23 " and name "HD13") ) 2.6368e-02 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD21") OR (segid " " and resid "23 " and name "HD22") OR (segid " " and resid "23 " and name "HD23") ) 6.0869e-02 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "27 " and name "HB1 ") ) 1.1791e+00 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "27 " and name "HB2 ") ) 7.8952e-01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "28 " and name "HB1 ") ) 2.6857e-02 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "28 " and name "HB2 ") ) 1.3637e-01 ASSI ( (segid " " and resid "10 " and name "HN ") ) ( (segid " " and resid "29 " and name "HN ") ) 9.7958e-02 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD11") OR (segid " " and resid "23 " and name "HD12") OR (segid " " and resid "23 " and name "HD13") ) 7.2430e-02 ASSI ( (segid " " and resid "11 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD21") OR (segid " " and resid "23 " and name "HD22") OR (segid " " and resid "23 " and name "HD23") ) 5.6551e-03 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "13 " and name "HA ") ) 7.7710e-01 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB1 ") ) 1.4917e+00 ASSI ( (segid " " and resid "12 " and name "HN ") ) ( (segid " " and resid "22 " and name "HB2 ") ) 3.0681e+00 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB1 ") ) 4.7143e-01 ASSI ( (segid " " and resid "13 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 2.2514e-01 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG11") OR (segid " " and resid "21 " and name "HG12") OR (segid " " and resid "21 " and name "HG13") ) 9.9757e-02 ASSI ( (segid " " and resid "14 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG21") OR (segid " " and resid "21 " and name "HG22") OR (segid " " and resid "21 " and name "HG23") ) 2.3292e-02 ASSI ( (segid " " and resid "15 " and name "HN ") ) ( (segid " " and resid "17 " and name "HN ") ) 1.2841e-01 ASSI ( (segid " " and resid "15 " and name "HN ") ) ( (segid " " and resid "21 " and name "HB ") ) 3.2072e-02 ASSI ( (segid " " and resid "15 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG11") OR (segid " " and resid "21 " and name "HG12") OR (segid " " and resid "21 " and name "HG13") ) 5.1903e-02 ASSI ( (segid " " and resid "15 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG21") OR (segid " " and resid "21 " and name "HG22") OR (segid " " and resid "21 " and name "HG23") ) 5.9816e-02 ASSI ( (segid " " and resid "16 " and name "HN ") ) ( (segid " " and resid "21 " and name "HB ") ) 5.0316e-02 ASSI ( (segid " " and resid "16 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG11") OR (segid " " and resid "21 " and name "HG12") OR (segid " " and resid "21 " and name "HG13") ) 1.2511e-01 ASSI ( (segid " " and resid "16 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG21") OR (segid " " and resid "21 " and name "HG22") OR (segid " " and resid "21 " and name "HG23") ) 2.1288e-02 ASSI ( (segid " " and resid "18 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG11") OR (segid " " and resid "21 " and name "HG12") OR (segid " " and resid "21 " and name "HG13") ) 1.6962e-02 ASSI ( (segid " " and resid "18 " and name "HN ") ) ( (segid " " and resid "21 " and name "HG21") OR (segid " " and resid "21 " and name "HG22") OR (segid " " and resid "21 " and name "HG23") ) 3.7529e-02 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "3 " and name "HA ") ) 1.8315e+00 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 1.6125e+00 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "3 " and name "HB2 ") ) 1.7962e+00 ASSI ( (segid " " and resid "20 " and name "HN ") ) ( (segid " " and resid "4 " and name "HD1 ") OR (segid " " and resid "4 " and name "HD2 ") ) 8.6878e-01 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "4 " and name "HD1 ") OR (segid " " and resid "4 " and name "HD2 ") ) 4.3236e-02 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 1.2190e-03 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "13 " and name "HA ") ) 4.0766e-01 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "13 " and name "HB1 ") ) 1.2240e-01 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "13 " and name "HB2 ") ) 1.3443e-01 ASSI ( (segid " " and resid "21 " and name "HN ") ) ( (segid " " and resid "28 " and name "HN ") ) 2.7924e-01 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "10 " and name "HA ") ) 7.8345e-03 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB1 ") ) 7.6824e-01 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "10 " and name "HB2 ") ) 3.8925e-01 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "28 " and name "HB1 ") ) 5.8673e-02 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "28 " and name "HB2 ") ) 2.1871e-01 ASSI ( (segid " " and resid "22 " and name "HN ") ) ( (segid " " and resid "29 " and name "HN ") ) 6.3883e-01 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "29 " and name "HA1 ") OR (segid " " and resid "29 " and name "HA2 ") ) 4.2878e-01 ASSI ( (segid " " and resid "23 " and name "HN ") ) ( (segid " " and resid "29 " and name "HN ") ) 3.0819e+00 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "8 " and name "HB1 ") ) 8.5452e-03 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "8 " and name "HB2 ") ) 3.4913e-03 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD11") OR (segid " " and resid "23 " and name "HD12") OR (segid " " and resid "23 " and name "HD13") ) 1.4594e+00 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "23 " and name "HD21") OR (segid " " and resid "23 " and name "HD22") OR (segid " " and resid "23 " and name "HD23") ) 5.0120e-01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "23 " and name "HG ") ) 6.4722e-01 ASSI ( (segid " " and resid "25 " and name "HN ") ) ( (segid " " and resid "29 " and name "HA1 ") OR (segid " " and resid "29 " and name "HA2 ") ) 2.3633e-02 ASSI ( (segid " " and resid "26 " and name "HN ") ) ( (segid " " and resid "6 " and name "HB ") ) 2.9566e-02 ASSI ( (segid " " and resid "26 " and name "HN ") ) ( (segid " " and resid "8 " and name "HA ") ) 7.2167e-02 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 8.3142e-02 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "4 " and name "HD1 ") OR (segid " " and resid "4 " and name "HD2 ") ) 1.4936e-02 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "7 " and name "HB1 ") ) 5.2779e-02 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "20 " and name "HB1 ") ) 1.5409e-01 ASSI ( (segid " " and resid "28 " and name "HN ") ) ( (segid " " and resid "20 " and name "HB2 ") ) 3.9518e-01 ASSI ( (segid " " and resid "5 " and name "HN ") ) ( (segid " " and resid "3 " and name "HN ") ) 1.2736e-02 ASSI ( (segid " " and resid "19 " and name "HB1 ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 1.7276e+00 ASSI ( (segid " " and resid "19 " and name "HB2 ") ) ( (segid " " and resid "3 " and name "HB2 ") ) 1.2548e+00 ASSI ( (segid " " and resid "20 " and name "HB1 ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 3.6175e-01 ASSI ( (segid " " and resid "20 " and name "HB2 ") ) ( (segid " " and resid "3 " and name "HB1 ") ) 9.3887e-03 ASSI ( (segid " " and resid "20 " and name "HB1 ") ) ( (segid " " and resid "3 " and name "HB2 ") ) 5.5217e-02 ASSI ( (segid " " and resid "20 " and name "HB2 ") ) ( (segid " " and resid "3 " and name "HB2 ") ) 2.7843e-01 set message on echo on end clgroup T150 CMTI { which belongs to group CMTI } taumix T150 0.15 { mixing time, in s } minint T150 0.05 { minimum measurable intensity } weight * 0.0 weight T150 1.0 cutoff { cutoff used for gradient and relaxation matrix } mode all value 4. end tolerance 0.05 potential parabola { error estimates are not used } iexp 0.1666666667 { Dev = I_calc^iexp - I_obs^iexp } eexp 2 { E = Dev^eexp } selection CMTI ( hydrogen and resid 10:20 ) unresolved CMTI methyl { methyl protons are unresolved } end end vector do (fbeta=50) (all) {* friction coefficient for MD heatbath, in 1/ps *} vector do (mass=100) (all) {* uniform heavy masses to speed md *} set seed $seed end {* outer loop over the weights *} evaluate ($factor=2000.) relax CUTOff ! use cutoff MODE all ! for energy AND gradient VALUe 4. ! at 4 A end TOLErance 0.0 ! recalculate if moved > TOLE POTEntial parabola ! EEXP = 2 ! E = Dev^EEXP IEXP = 0.1666666667 ! Dev = I_calc^IEXP - I_obs^IEXP end relax weight * 0.0 weight T150 $factor end relax calibrate automatic off exclude = 3.0 reference = all group = class end tolerance = 0.0 end flags excl * incl relax end test first selection= ( resid 14 and name HN) step=0.001 tol=0.0 end stop