USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 168:sc= -0.144 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.134 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.14! K(o=-6.8!,f=-9.5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.34! C(o=-6.8!,f=-9.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.07! C(o=-1.1!,f=-1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.247 -5.132 -2.292 1.00 0.00 N ATOM 146 CA TYR A 13 -10.429 -4.070 -1.720 1.00 0.00 C ATOM 147 C TYR A 13 -9.875 -3.161 -2.813 1.00 0.00 C ATOM 148 O TYR A 13 -9.057 -3.581 -3.632 1.00 0.00 O ATOM 149 CB TYR A 13 -9.279 -4.665 -0.905 1.00 0.00 C ATOM 150 CG TYR A 13 -9.714 -5.753 0.050 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.242 -5.439 1.297 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.597 -7.094 -0.292 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.640 -6.429 2.174 1.00 0.00 C ATOM 154 CE2 TYR A 13 -9.994 -8.091 0.578 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.515 -7.754 1.810 1.00 0.00 C ATOM 156 OH TYR A 13 -10.910 -8.744 2.680 1.00 0.00 O ATOM 0 HA TYR A 13 -11.061 -3.474 -1.062 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.532 -5.070 -1.588 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.795 -3.869 -0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.343 -4.403 1.585 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.188 -7.362 -1.255 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.047 -6.167 3.140 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.897 -9.129 0.295 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.756 -9.621 2.270 1.00 0.00 H new ATOM 166 N LYS A 14 -10.327 -1.911 -2.820 1.00 0.00 N ATOM 167 CA LYS A 14 -9.877 -0.939 -3.809 1.00 0.00 C ATOM 168 C LYS A 14 -9.124 0.207 -3.142 1.00 0.00 C ATOM 169 O LYS A 14 -9.460 0.621 -2.032 1.00 0.00 O ATOM 170 CB LYS A 14 -11.071 -0.391 -4.595 1.00 0.00 C ATOM 171 CG LYS A 14 -10.726 0.801 -5.471 1.00 0.00 C ATOM 172 CD LYS A 14 -11.967 1.591 -5.850 1.00 0.00 C ATOM 173 CE LYS A 14 -11.626 2.763 -6.758 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.731 3.759 -6.817 1.00 0.00 N ATOM 0 H LYS A 14 -11.005 -1.547 -2.151 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.198 -1.444 -4.496 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.479 -1.185 -5.220 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.855 -0.102 -3.895 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.027 1.450 -4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.223 0.456 -6.374 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.678 0.935 -6.352 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.455 1.959 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.718 3.248 -6.399 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.415 2.395 -7.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.460 4.542 -7.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.591 3.303 -7.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.916 4.129 -5.863 1.00 0.00 H new ATOM 188 N CYS A 15 -8.106 0.718 -3.827 1.00 0.00 N ATOM 189 CA CYS A 15 -7.306 1.818 -3.302 1.00 0.00 C ATOM 190 C CYS A 15 -7.971 3.160 -3.591 1.00 0.00 C ATOM 191 O CYS A 15 -8.158 3.536 -4.747 1.00 0.00 O ATOM 192 CB CYS A 15 -5.902 1.790 -3.909 1.00 0.00 C ATOM 193 SG CYS A 15 -4.675 2.774 -2.991 1.00 0.00 S ATOM 0 H CYS A 15 -7.816 0.388 -4.747 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.230 1.696 -2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.560 0.756 -3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.954 2.158 -4.934 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.481 2.485 -3.416 1.00 0.00 H new ATOM 198 N ASN A 16 -8.326 3.879 -2.530 1.00 0.00 N ATOM 199 CA ASN A 16 -8.970 5.180 -2.670 1.00 0.00 C ATOM 200 C ASN A 16 -7.962 6.244 -3.094 1.00 0.00 C ATOM 201 O ASN A 16 -8.307 7.415 -3.243 1.00 0.00 O ATOM 202 CB ASN A 16 -9.634 5.587 -1.353 1.00 0.00 C ATOM 203 CG ASN A 16 -9.984 7.062 -1.313 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.981 7.491 -1.895 1.00 0.00 O ATOM 205 ND2 ASN A 16 -9.163 7.847 -0.626 1.00 0.00 N ATOM 0 H ASN A 16 -8.179 3.583 -1.565 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.733 5.099 -3.445 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.539 4.998 -1.209 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.965 5.353 -0.525 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.347 8.848 -0.565 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.348 7.449 -0.159 1.00 0.00 H new ATOM 212 N GLU A 17 -6.714 5.826 -3.285 1.00 0.00 N ATOM 213 CA GLU A 17 -5.656 6.744 -3.692 1.00 0.00 C ATOM 214 C GLU A 17 -5.436 6.686 -5.201 1.00 0.00 C ATOM 215 O GLU A 17 -5.467 7.710 -5.884 1.00 0.00 O ATOM 216 CB GLU A 17 -4.354 6.411 -2.962 1.00 0.00 C ATOM 217 CG GLU A 17 -4.236 7.066 -1.596 1.00 0.00 C ATOM 218 CD GLU A 17 -3.413 6.244 -0.624 1.00 0.00 C ATOM 219 OE1 GLU A 17 -2.426 5.618 -1.064 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.755 6.227 0.577 1.00 0.00 O ATOM 0 H GLU A 17 -6.411 4.859 -3.165 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.965 7.755 -3.426 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.280 5.330 -2.845 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.511 6.723 -3.579 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.783 8.051 -1.708 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.233 7.219 -1.183 1.00 0.00 H new ATOM 227 N CYS A 18 -5.213 5.481 -5.715 1.00 0.00 N ATOM 228 CA CYS A 18 -4.986 5.288 -7.142 1.00 0.00 C ATOM 229 C CYS A 18 -6.214 4.676 -7.810 1.00 0.00 C ATOM 230 O CYS A 18 -6.582 5.053 -8.921 1.00 0.00 O ATOM 231 CB CYS A 18 -3.768 4.390 -7.368 1.00 0.00 C ATOM 232 SG CYS A 18 -3.853 2.789 -6.503 1.00 0.00 S ATOM 0 H CYS A 18 -5.185 4.623 -5.164 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.799 6.264 -7.591 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.658 4.208 -8.437 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.874 4.920 -7.041 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.033 2.992 -5.232 1.00 0.00 H new ATOM 237 N GLY A 19 -6.845 3.729 -7.122 1.00 0.00 N ATOM 238 CA GLY A 19 -8.025 3.080 -7.664 1.00 0.00 C ATOM 239 C GLY A 19 -7.776 1.627 -8.018 1.00 0.00 C ATOM 240 O GLY A 19 -8.595 0.994 -8.684 1.00 0.00 O ATOM 0 H GLY A 19 -6.560 3.400 -6.200 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.835 3.140 -6.937 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.355 3.616 -8.554 1.00 0.00 H new ATOM 244 N LYS A 20 -6.642 1.097 -7.574 1.00 0.00 N ATOM 245 CA LYS A 20 -6.286 -0.290 -7.848 1.00 0.00 C ATOM 246 C LYS A 20 -7.119 -1.244 -6.997 1.00 0.00 C ATOM 247 O LYS A 20 -7.831 -0.819 -6.087 1.00 0.00 O ATOM 248 CB LYS A 20 -4.797 -0.519 -7.579 1.00 0.00 C ATOM 249 CG LYS A 20 -4.180 -1.597 -8.453 1.00 0.00 C ATOM 250 CD LYS A 20 -2.663 -1.588 -8.362 1.00 0.00 C ATOM 251 CE LYS A 20 -2.035 -2.450 -9.446 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.979 -3.885 -9.052 1.00 0.00 N ATOM 0 H LYS A 20 -5.953 1.608 -7.022 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.495 -0.491 -8.899 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.260 0.416 -7.737 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.663 -0.791 -6.532 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.558 -2.573 -8.149 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.484 -1.445 -9.489 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.298 -0.565 -8.452 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.354 -1.951 -7.382 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.608 -2.349 -10.368 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.027 -2.092 -9.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.544 -4.439 -9.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.411 -3.985 -8.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.943 -4.235 -8.876 1.00 0.00 H new ATOM 266 N VAL A 21 -7.023 -2.535 -7.297 1.00 0.00 N ATOM 267 CA VAL A 21 -7.766 -3.549 -6.558 1.00 0.00 C ATOM 268 C VAL A 21 -6.884 -4.750 -6.235 1.00 0.00 C ATOM 269 O VAL A 21 -6.050 -5.157 -7.045 1.00 0.00 O ATOM 270 CB VAL A 21 -8.998 -4.029 -7.348 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.834 -4.982 -6.507 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.831 -2.842 -7.808 1.00 0.00 C ATOM 0 H VAL A 21 -6.438 -2.904 -8.047 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.097 -3.085 -5.629 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.654 -4.567 -8.231 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.700 -5.310 -7.082 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.232 -5.848 -6.231 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.170 -4.472 -5.604 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.697 -3.199 -8.365 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.166 -2.274 -6.940 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.227 -2.200 -8.450 1.00 0.00 H new ATOM 282 N PHE A 22 -7.073 -5.313 -5.047 1.00 0.00 N ATOM 283 CA PHE A 22 -6.294 -6.468 -4.616 1.00 0.00 C ATOM 284 C PHE A 22 -7.200 -7.545 -4.025 1.00 0.00 C ATOM 285 O PHE A 22 -7.920 -7.304 -3.055 1.00 0.00 O ATOM 286 CB PHE A 22 -5.245 -6.046 -3.585 1.00 0.00 C ATOM 287 CG PHE A 22 -4.460 -4.832 -3.992 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.043 -3.575 -3.970 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.139 -4.947 -4.394 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.324 -2.456 -4.345 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.415 -3.831 -4.769 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.007 -2.584 -4.743 1.00 0.00 C ATOM 0 H PHE A 22 -7.759 -4.989 -4.365 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.789 -6.881 -5.489 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.740 -5.847 -2.635 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.557 -6.875 -3.418 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.071 -3.469 -3.656 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.670 -5.920 -4.415 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.791 -1.482 -4.327 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.387 -3.934 -5.082 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.442 -1.711 -5.033 1.00 0.00 H new ATOM 302 N THR A 23 -7.159 -8.735 -4.617 1.00 0.00 N ATOM 303 CA THR A 23 -7.976 -9.849 -4.151 1.00 0.00 C ATOM 304 C THR A 23 -7.859 -10.022 -2.641 1.00 0.00 C ATOM 305 O THR A 23 -8.758 -10.566 -2.000 1.00 0.00 O ATOM 306 CB THR A 23 -7.574 -11.166 -4.841 1.00 0.00 C ATOM 307 OG1 THR A 23 -8.259 -12.266 -4.232 1.00 0.00 O ATOM 308 CG2 THR A 23 -6.071 -11.387 -4.753 1.00 0.00 C ATOM 0 H THR A 23 -6.569 -8.952 -5.420 1.00 0.00 H new ATOM 0 HA THR A 23 -9.009 -9.614 -4.407 1.00 0.00 H new ATOM 0 HB THR A 23 -7.854 -11.100 -5.892 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.000 -13.100 -4.677 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.811 -12.323 -5.247 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.553 -10.562 -5.242 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.771 -11.434 -3.706 1.00 0.00 H new ATOM 316 N GLN A 24 -6.748 -9.557 -2.081 1.00 0.00 N ATOM 317 CA GLN A 24 -6.516 -9.661 -0.645 1.00 0.00 C ATOM 318 C GLN A 24 -6.202 -8.295 -0.043 1.00 0.00 C ATOM 319 O GLN A 24 -5.416 -7.528 -0.597 1.00 0.00 O ATOM 320 CB GLN A 24 -5.368 -10.632 -0.362 1.00 0.00 C ATOM 321 CG GLN A 24 -5.650 -12.056 -0.813 1.00 0.00 C ATOM 322 CD GLN A 24 -4.574 -13.031 -0.377 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.670 -12.677 0.381 1.00 0.00 O ATOM 324 NE2 GLN A 24 -4.666 -14.267 -0.853 1.00 0.00 N ATOM 0 H GLN A 24 -5.994 -9.105 -2.599 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.427 -10.041 -0.182 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.468 -10.273 -0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.160 -10.633 0.708 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.611 -12.377 -0.410 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.737 -12.078 -1.899 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.432 -14.517 -1.479 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.971 -14.967 -0.593 1.00 0.00 H new ATOM 333 N ASN A 25 -6.824 -7.999 1.094 1.00 0.00 N ATOM 334 CA ASN A 25 -6.612 -6.724 1.770 1.00 0.00 C ATOM 335 C ASN A 25 -5.132 -6.508 2.072 1.00 0.00 C ATOM 336 O ASN A 25 -4.567 -5.464 1.745 1.00 0.00 O ATOM 337 CB ASN A 25 -7.421 -6.671 3.068 1.00 0.00 C ATOM 338 CG ASN A 25 -6.759 -5.811 4.127 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.024 -6.311 4.979 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.017 -4.509 4.079 1.00 0.00 N ATOM 0 H ASN A 25 -7.478 -8.624 1.566 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.949 -5.928 1.106 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.416 -6.280 2.857 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.551 -7.682 3.454 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.600 -3.881 4.766 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.632 -4.137 3.355 1.00 0.00 H new ATOM 347 N SER A 26 -4.509 -7.502 2.696 1.00 0.00 N ATOM 348 CA SER A 26 -3.096 -7.420 3.045 1.00 0.00 C ATOM 349 C SER A 26 -2.289 -6.811 1.902 1.00 0.00 C ATOM 350 O SER A 26 -1.392 -5.997 2.125 1.00 0.00 O ATOM 351 CB SER A 26 -2.551 -8.809 3.385 1.00 0.00 C ATOM 352 OG SER A 26 -1.191 -8.741 3.777 1.00 0.00 O ATOM 0 H SER A 26 -4.961 -8.374 2.970 1.00 0.00 H new ATOM 0 HA SER A 26 -3.000 -6.776 3.919 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.143 -9.249 4.188 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.651 -9.464 2.520 1.00 0.00 H new ATOM 0 HG SER A 26 -0.867 -9.641 3.990 1.00 0.00 H new ATOM 358 N HIS A 27 -2.614 -7.211 0.677 1.00 0.00 N ATOM 359 CA HIS A 27 -1.921 -6.705 -0.502 1.00 0.00 C ATOM 360 C HIS A 27 -2.186 -5.214 -0.690 1.00 0.00 C ATOM 361 O HIS A 27 -1.316 -4.470 -1.145 1.00 0.00 O ATOM 362 CB HIS A 27 -2.361 -7.474 -1.748 1.00 0.00 C ATOM 363 CG HIS A 27 -1.604 -8.748 -1.964 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.352 -9.271 -3.214 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.043 -9.605 -1.079 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.669 -10.395 -3.090 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.468 -10.620 -1.804 1.00 0.00 N ATOM 0 H HIS A 27 -3.353 -7.884 0.475 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.851 -6.850 -0.354 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.424 -7.702 -1.668 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.237 -6.835 -2.622 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.047 -9.509 -0.003 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.332 -11.023 -3.902 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.033 -11.418 -1.413 1.00 0.00 H new ATOM 375 N LEU A 28 -3.393 -4.784 -0.337 1.00 0.00 N ATOM 376 CA LEU A 28 -3.773 -3.382 -0.468 1.00 0.00 C ATOM 377 C LEU A 28 -3.138 -2.540 0.635 1.00 0.00 C ATOM 378 O LEU A 28 -2.511 -1.516 0.364 1.00 0.00 O ATOM 379 CB LEU A 28 -5.296 -3.239 -0.420 1.00 0.00 C ATOM 380 CG LEU A 28 -5.831 -1.828 -0.174 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.392 -0.890 -1.288 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.347 -1.846 -0.055 1.00 0.00 C ATOM 0 H LEU A 28 -4.124 -5.386 0.042 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.410 -3.022 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.705 -3.601 -1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.678 -3.892 0.365 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.418 -1.461 0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.782 0.110 -1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.303 -0.854 -1.325 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.776 -1.253 -2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.710 -0.833 0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.780 -2.232 -0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.639 -2.485 0.778 1.00 0.00 H new ATOM 394 N ALA A 29 -3.302 -2.981 1.878 1.00 0.00 N ATOM 395 CA ALA A 29 -2.741 -2.271 3.020 1.00 0.00 C ATOM 396 C ALA A 29 -1.251 -2.012 2.828 1.00 0.00 C ATOM 397 O ALA A 29 -0.765 -0.910 3.083 1.00 0.00 O ATOM 398 CB ALA A 29 -2.981 -3.058 4.300 1.00 0.00 C ATOM 0 H ALA A 29 -3.819 -3.827 2.119 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.243 -1.307 3.099 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.557 -2.516 5.145 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.053 -3.187 4.452 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.506 -4.036 4.220 1.00 0.00 H new ATOM 404 N ARG A 30 -0.531 -3.034 2.377 1.00 0.00 N ATOM 405 CA ARG A 30 0.905 -2.916 2.152 1.00 0.00 C ATOM 406 C ARG A 30 1.195 -2.052 0.928 1.00 0.00 C ATOM 407 O ARG A 30 2.240 -1.405 0.845 1.00 0.00 O ATOM 408 CB ARG A 30 1.529 -4.301 1.971 1.00 0.00 C ATOM 409 CG ARG A 30 1.196 -4.950 0.638 1.00 0.00 C ATOM 410 CD ARG A 30 1.771 -6.355 0.543 1.00 0.00 C ATOM 411 NE ARG A 30 3.122 -6.357 -0.010 1.00 0.00 N ATOM 412 CZ ARG A 30 3.385 -6.256 -1.308 1.00 0.00 C ATOM 413 NH1 ARG A 30 2.394 -6.145 -2.182 1.00 0.00 N ATOM 414 NH2 ARG A 30 4.642 -6.265 -1.735 1.00 0.00 N ATOM 0 H ARG A 30 -0.918 -3.952 2.160 1.00 0.00 H new ATOM 0 HA ARG A 30 1.346 -2.437 3.026 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.612 -4.217 2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.189 -4.951 2.777 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.114 -4.989 0.511 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.590 -4.339 -0.174 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.784 -6.809 1.534 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.123 -6.970 -0.081 1.00 0.00 H new ATOM 0 HE ARG A 30 3.907 -6.441 0.636 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.427 -6.137 -1.858 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.599 -6.068 -3.178 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.407 -6.350 -1.066 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.842 -6.187 -2.732 1.00 0.00 H new ATOM 428 N HIS A 31 0.263 -2.046 -0.020 1.00 0.00 N ATOM 429 CA HIS A 31 0.419 -1.261 -1.239 1.00 0.00 C ATOM 430 C HIS A 31 0.349 0.232 -0.937 1.00 0.00 C ATOM 431 O HIS A 31 1.211 1.002 -1.361 1.00 0.00 O ATOM 432 CB HIS A 31 -0.661 -1.639 -2.255 1.00 0.00 C ATOM 433 CG HIS A 31 -1.051 -0.512 -3.161 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.313 -0.145 -4.266 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.110 0.330 -3.121 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.900 0.875 -4.866 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.993 1.182 -4.192 1.00 0.00 N ATOM 0 H HIS A 31 -0.607 -2.575 0.033 1.00 0.00 H new ATOM 0 HA HIS A 31 1.399 -1.482 -1.661 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.304 -2.473 -2.859 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.545 -1.988 -1.721 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.551 -0.591 -4.572 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.900 0.332 -2.384 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.546 1.373 -5.756 1.00 0.00 H new ATOM 445 N ARG A 32 -0.683 0.635 -0.202 1.00 0.00 N ATOM 446 CA ARG A 32 -0.865 2.037 0.155 1.00 0.00 C ATOM 447 C ARG A 32 0.473 2.695 0.476 1.00 0.00 C ATOM 448 O ARG A 32 0.629 3.908 0.338 1.00 0.00 O ATOM 449 CB ARG A 32 -1.807 2.161 1.354 1.00 0.00 C ATOM 450 CG ARG A 32 -3.194 1.593 1.100 1.00 0.00 C ATOM 451 CD ARG A 32 -4.024 1.560 2.374 1.00 0.00 C ATOM 452 NE ARG A 32 -4.339 2.902 2.857 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.360 3.624 2.408 1.00 0.00 C ATOM 454 NH1 ARG A 32 -6.160 3.135 1.471 1.00 0.00 N ATOM 455 NH2 ARG A 32 -5.582 4.837 2.898 1.00 0.00 N ATOM 0 H ARG A 32 -1.405 0.011 0.158 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.306 2.549 -0.700 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.364 1.648 2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.898 3.212 1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.703 2.196 0.348 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.107 0.585 0.695 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.950 1.015 2.190 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.481 1.015 3.146 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.743 3.307 3.578 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.992 2.203 1.093 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.943 3.691 1.128 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.969 5.216 3.620 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.366 5.391 2.553 1.00 0.00 H new ATOM 469 N GLY A 33 1.437 1.886 0.905 1.00 0.00 N ATOM 470 CA GLY A 33 2.749 2.408 1.240 1.00 0.00 C ATOM 471 C GLY A 33 3.369 3.193 0.101 1.00 0.00 C ATOM 472 O GLY A 33 3.924 4.271 0.312 1.00 0.00 O ATOM 0 H GLY A 33 1.333 0.879 1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.668 3.050 2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.408 1.582 1.509 1.00 0.00 H new ATOM 476 N ILE A 34 3.275 2.651 -1.109 1.00 0.00 N ATOM 477 CA ILE A 34 3.832 3.308 -2.285 1.00 0.00 C ATOM 478 C ILE A 34 3.284 4.723 -2.434 1.00 0.00 C ATOM 479 O ILE A 34 3.854 5.549 -3.148 1.00 0.00 O ATOM 480 CB ILE A 34 3.529 2.514 -3.569 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.032 2.556 -3.880 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.006 1.076 -3.428 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.719 2.491 -5.359 1.00 0.00 C ATOM 0 H ILE A 34 2.819 1.759 -1.300 1.00 0.00 H new ATOM 0 HA ILE A 34 4.912 3.352 -2.141 1.00 0.00 H new ATOM 0 HB ILE A 34 4.066 2.975 -4.398 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.541 1.723 -3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.609 3.472 -3.467 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.785 0.528 -4.344 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.081 1.065 -3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.494 0.603 -2.590 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.639 2.525 -5.504 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.181 3.338 -5.866 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.111 1.562 -5.773 1.00 0.00 H new ATOM 495 N HIS A 35 2.174 4.997 -1.756 1.00 0.00 N ATOM 496 CA HIS A 35 1.550 6.314 -1.811 1.00 0.00 C ATOM 497 C HIS A 35 2.076 7.212 -0.695 1.00 0.00 C ATOM 498 O HIS A 35 2.621 8.286 -0.952 1.00 0.00 O ATOM 499 CB HIS A 35 0.030 6.186 -1.705 1.00 0.00 C ATOM 500 CG HIS A 35 -0.611 5.621 -2.935 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.549 6.238 -4.167 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.329 4.489 -3.119 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.202 5.510 -5.055 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.685 4.443 -4.444 1.00 0.00 N ATOM 0 H HIS A 35 1.688 4.325 -1.162 1.00 0.00 H new ATOM 0 HA HIS A 35 1.803 6.769 -2.769 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.214 5.551 -0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.396 7.169 -1.502 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.576 3.758 -2.364 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.321 5.747 -6.102 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.233 3.705 -4.885 1.00 0.00 H new