USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 134:sc= -0.434 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -1.45 USER MOD Set 1.3: A 20 MET CE :methyl 170:sc= -0.704 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.33 X(o=-12,f=-12) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -7.3! C(o=-12!,f=-12!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -167:sc= 0.162 (180deg=0) USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= -1.29 USER MOD Single : A 12 THR OG1 : rot 46:sc= 0.254 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0558 K(o=-0.056,f=-1.5!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.122 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.861 K(o=-0.86,f=-2.8!) USER MOD Single : A 33 ASN : amide:sc= -0.0567 X(o=-0.057,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.926 8.889 -8.454 1.00 0.00 N ATOM 128 CA THR A 12 -7.805 7.749 -8.225 1.00 0.00 C ATOM 129 C THR A 12 -7.212 6.472 -8.809 1.00 0.00 C ATOM 130 O THR A 12 -7.246 6.259 -10.021 1.00 0.00 O ATOM 131 CB THR A 12 -9.199 7.982 -8.838 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.069 8.462 -10.181 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.993 8.982 -8.011 1.00 0.00 C ATOM 0 HA THR A 12 -7.905 7.639 -7.145 1.00 0.00 H new ATOM 0 HB THR A 12 -9.734 7.032 -8.842 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.409 7.919 -10.660 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.974 9.131 -8.463 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.115 8.600 -6.997 1.00 0.00 H new ATOM 0 HG23 THR A 12 -9.460 9.932 -7.979 1.00 0.00 H new ATOM 141 N TRP A 13 -6.670 5.626 -7.941 1.00 0.00 N ATOM 142 CA TRP A 13 -6.070 4.369 -8.373 1.00 0.00 C ATOM 143 C TRP A 13 -6.895 3.179 -7.893 1.00 0.00 C ATOM 144 O TRP A 13 -6.610 2.594 -6.848 1.00 0.00 O ATOM 145 CB TRP A 13 -4.638 4.257 -7.848 1.00 0.00 C ATOM 146 CG TRP A 13 -3.872 5.542 -7.933 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.389 6.280 -6.890 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.502 6.241 -9.126 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.742 7.396 -7.363 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.796 7.395 -8.732 1.00 0.00 C ATOM 151 CE3 TRP A 13 -3.696 6.005 -10.490 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.287 8.307 -9.652 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.190 6.911 -11.402 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.492 8.051 -10.980 1.00 0.00 C ATOM 0 H TRP A 13 -6.634 5.787 -6.934 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.052 4.359 -9.463 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.664 3.926 -6.810 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.110 3.490 -8.414 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.499 6.024 -5.847 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.294 8.110 -6.788 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.232 5.129 -10.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.749 9.186 -9.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.335 6.738 -12.458 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.109 8.741 -11.718 1.00 0.00 H new ATOM 165 N LYS A 14 -7.918 2.826 -8.663 1.00 0.00 N ATOM 166 CA LYS A 14 -8.784 1.705 -8.318 1.00 0.00 C ATOM 167 C LYS A 14 -8.200 0.390 -8.825 1.00 0.00 C ATOM 168 O LYS A 14 -7.408 0.373 -9.768 1.00 0.00 O ATOM 169 CB LYS A 14 -10.182 1.914 -8.905 1.00 0.00 C ATOM 170 CG LYS A 14 -10.882 3.156 -8.381 1.00 0.00 C ATOM 171 CD LYS A 14 -11.885 3.697 -9.387 1.00 0.00 C ATOM 172 CE LYS A 14 -13.199 2.934 -9.329 1.00 0.00 C ATOM 173 NZ LYS A 14 -14.086 3.439 -8.244 1.00 0.00 N ATOM 0 H LYS A 14 -8.168 3.300 -9.531 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.856 1.655 -7.232 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.105 1.981 -9.990 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.795 1.040 -8.682 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.393 2.920 -7.447 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.142 3.924 -8.155 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.067 4.753 -9.189 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.467 3.629 -10.392 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.712 3.020 -10.287 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.997 1.875 -9.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -14.864 2.766 -8.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.538 3.541 -7.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.477 4.363 -8.517 1.00 0.00 H new ATOM 187 N CYS A 15 -8.597 -0.711 -8.195 1.00 0.00 N ATOM 188 CA CYS A 15 -8.114 -2.030 -8.582 1.00 0.00 C ATOM 189 C CYS A 15 -9.059 -2.682 -9.587 1.00 0.00 C ATOM 190 O CYS A 15 -10.267 -2.757 -9.360 1.00 0.00 O ATOM 191 CB CYS A 15 -7.967 -2.925 -7.349 1.00 0.00 C ATOM 192 SG CYS A 15 -7.003 -4.443 -7.643 1.00 0.00 S ATOM 0 H CYS A 15 -9.253 -0.715 -7.414 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.138 -1.908 -9.053 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -7.490 -2.353 -6.553 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.960 -3.201 -6.993 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.139 -4.601 -6.684 1.00 0.00 H new ATOM 197 N ARG A 16 -8.501 -3.152 -10.698 1.00 0.00 N ATOM 198 CA ARG A 16 -9.293 -3.797 -11.738 1.00 0.00 C ATOM 199 C ARG A 16 -9.586 -5.250 -11.376 1.00 0.00 C ATOM 200 O ARG A 16 -9.969 -6.047 -12.232 1.00 0.00 O ATOM 201 CB ARG A 16 -8.562 -3.732 -13.080 1.00 0.00 C ATOM 202 CG ARG A 16 -7.508 -4.813 -13.252 1.00 0.00 C ATOM 203 CD ARG A 16 -6.270 -4.523 -12.419 1.00 0.00 C ATOM 204 NE ARG A 16 -5.199 -5.482 -12.676 1.00 0.00 N ATOM 205 CZ ARG A 16 -4.389 -5.415 -13.727 1.00 0.00 C ATOM 206 NH1 ARG A 16 -4.528 -4.438 -14.613 1.00 0.00 N ATOM 207 NH2 ARG A 16 -3.438 -6.325 -13.893 1.00 0.00 N ATOM 0 H ARG A 16 -7.503 -3.098 -10.901 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.240 -3.263 -11.822 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -9.291 -3.816 -13.886 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.088 -2.755 -13.179 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.925 -5.778 -12.963 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.231 -4.888 -14.303 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.914 -3.516 -12.637 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.531 -4.547 -11.361 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.066 -6.245 -12.012 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.258 -3.736 -14.488 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.905 -4.388 -15.419 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.328 -7.077 -13.213 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.817 -6.272 -14.700 1.00 0.00 H new ATOM 221 N GLU A 17 -9.403 -5.586 -10.103 1.00 0.00 N ATOM 222 CA GLU A 17 -9.647 -6.943 -9.629 1.00 0.00 C ATOM 223 C GLU A 17 -10.732 -6.959 -8.557 1.00 0.00 C ATOM 224 O GLU A 17 -11.726 -7.676 -8.673 1.00 0.00 O ATOM 225 CB GLU A 17 -8.358 -7.553 -9.075 1.00 0.00 C ATOM 226 CG GLU A 17 -7.320 -7.857 -10.142 1.00 0.00 C ATOM 227 CD GLU A 17 -6.089 -8.542 -9.581 1.00 0.00 C ATOM 228 OE1 GLU A 17 -5.433 -7.951 -8.698 1.00 0.00 O ATOM 229 OE2 GLU A 17 -5.782 -9.668 -10.025 1.00 0.00 O ATOM 0 H GLU A 17 -9.087 -4.938 -9.382 1.00 0.00 H new ATOM 0 HA GLU A 17 -9.988 -7.539 -10.475 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.926 -6.868 -8.345 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.601 -8.473 -8.544 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.767 -8.491 -10.908 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.024 -6.929 -10.630 1.00 0.00 H new ATOM 236 N CYS A 18 -10.534 -6.163 -7.511 1.00 0.00 N ATOM 237 CA CYS A 18 -11.493 -6.084 -6.416 1.00 0.00 C ATOM 238 C CYS A 18 -12.286 -4.782 -6.480 1.00 0.00 C ATOM 239 O CYS A 18 -13.272 -4.608 -5.764 1.00 0.00 O ATOM 240 CB CYS A 18 -10.773 -6.191 -5.071 1.00 0.00 C ATOM 241 SG CYS A 18 -9.444 -4.966 -4.840 1.00 0.00 S ATOM 0 H CYS A 18 -9.717 -5.563 -7.399 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.189 -6.917 -6.515 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.503 -6.075 -4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.351 -7.191 -4.975 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.629 -5.014 -5.852 1.00 0.00 H new ATOM 246 N ASP A 19 -11.847 -3.871 -7.342 1.00 0.00 N ATOM 247 CA ASP A 19 -12.516 -2.585 -7.500 1.00 0.00 C ATOM 248 C ASP A 19 -12.370 -1.737 -6.240 1.00 0.00 C ATOM 249 O ASP A 19 -13.327 -1.108 -5.789 1.00 0.00 O ATOM 250 CB ASP A 19 -13.997 -2.792 -7.822 1.00 0.00 C ATOM 251 CG ASP A 19 -14.703 -1.493 -8.159 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.040 -0.578 -8.690 1.00 0.00 O ATOM 253 OD2 ASP A 19 -15.919 -1.392 -7.892 1.00 0.00 O ATOM 0 H ASP A 19 -11.032 -3.999 -7.941 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.043 -2.057 -8.328 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.091 -3.481 -8.661 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.489 -3.259 -6.969 1.00 0.00 H new ATOM 258 N MET A 20 -11.166 -1.726 -5.677 1.00 0.00 N ATOM 259 CA MET A 20 -10.895 -0.956 -4.469 1.00 0.00 C ATOM 260 C MET A 20 -10.079 0.292 -4.792 1.00 0.00 C ATOM 261 O MET A 20 -9.138 0.242 -5.585 1.00 0.00 O ATOM 262 CB MET A 20 -10.150 -1.816 -3.446 1.00 0.00 C ATOM 263 CG MET A 20 -11.063 -2.719 -2.633 1.00 0.00 C ATOM 264 SD MET A 20 -10.335 -3.203 -1.056 1.00 0.00 S ATOM 265 CE MET A 20 -9.084 -4.363 -1.602 1.00 0.00 C ATOM 0 H MET A 20 -10.363 -2.241 -6.038 1.00 0.00 H new ATOM 0 HA MET A 20 -11.850 -0.645 -4.045 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.415 -2.430 -3.966 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.599 -1.164 -2.768 1.00 0.00 H new ATOM 0 HG2 MET A 20 -12.007 -2.206 -2.451 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.293 -3.613 -3.212 1.00 0.00 H new ATOM 0 HE1 MET A 20 -8.432 -4.616 -0.766 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.564 -5.268 -1.974 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.493 -3.912 -2.399 1.00 0.00 H new ATOM 275 N CYS A 21 -10.445 1.409 -4.173 1.00 0.00 N ATOM 276 CA CYS A 21 -9.747 2.671 -4.396 1.00 0.00 C ATOM 277 C CYS A 21 -8.536 2.791 -3.477 1.00 0.00 C ATOM 278 O CYS A 21 -8.536 2.272 -2.361 1.00 0.00 O ATOM 279 CB CYS A 21 -10.695 3.849 -4.168 1.00 0.00 C ATOM 280 SG CYS A 21 -12.207 3.783 -5.158 1.00 0.00 S ATOM 0 H CYS A 21 -11.221 1.467 -3.513 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.400 2.689 -5.429 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.966 3.884 -3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.167 4.775 -4.393 1.00 0.00 H new ATOM 0 HG CYS A 21 -12.945 4.820 -4.893 1.00 0.00 H new ATOM 286 N PHE A 22 -7.504 3.479 -3.954 1.00 0.00 N ATOM 287 CA PHE A 22 -6.284 3.666 -3.177 1.00 0.00 C ATOM 288 C PHE A 22 -5.792 5.107 -3.275 1.00 0.00 C ATOM 289 O PHE A 22 -5.359 5.555 -4.336 1.00 0.00 O ATOM 290 CB PHE A 22 -5.194 2.708 -3.661 1.00 0.00 C ATOM 291 CG PHE A 22 -5.524 1.261 -3.436 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.541 0.649 -4.151 1.00 0.00 C ATOM 293 CD2 PHE A 22 -4.817 0.511 -2.510 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.847 -0.683 -3.947 1.00 0.00 C ATOM 295 CE2 PHE A 22 -5.118 -0.821 -2.301 1.00 0.00 C ATOM 296 CZ PHE A 22 -6.135 -1.419 -3.020 1.00 0.00 C ATOM 0 H PHE A 22 -7.488 3.916 -4.875 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.511 3.449 -2.133 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.024 2.872 -4.725 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.261 2.943 -3.149 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.101 1.220 -4.877 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.021 0.973 -1.945 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.642 -1.148 -4.512 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.559 -1.394 -1.576 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.373 -2.460 -2.858 1.00 0.00 H new ATOM 306 N SER A 23 -5.863 5.827 -2.160 1.00 0.00 N ATOM 307 CA SER A 23 -5.430 7.219 -2.121 1.00 0.00 C ATOM 308 C SER A 23 -4.057 7.379 -2.766 1.00 0.00 C ATOM 309 O SER A 23 -3.803 8.351 -3.478 1.00 0.00 O ATOM 310 CB SER A 23 -5.388 7.721 -0.676 1.00 0.00 C ATOM 311 OG SER A 23 -6.695 7.939 -0.174 1.00 0.00 O ATOM 0 H SER A 23 -6.216 5.470 -1.272 1.00 0.00 H new ATOM 0 HA SER A 23 -6.149 7.814 -2.685 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.871 6.994 -0.050 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.817 8.648 -0.626 1.00 0.00 H new ATOM 0 HG SER A 23 -6.641 8.258 0.751 1.00 0.00 H new ATOM 317 N GLN A 24 -3.175 6.417 -2.513 1.00 0.00 N ATOM 318 CA GLN A 24 -1.827 6.451 -3.068 1.00 0.00 C ATOM 319 C GLN A 24 -1.662 5.400 -4.161 1.00 0.00 C ATOM 320 O GLN A 24 -2.206 4.300 -4.065 1.00 0.00 O ATOM 321 CB GLN A 24 -0.792 6.223 -1.965 1.00 0.00 C ATOM 322 CG GLN A 24 -0.446 7.482 -1.186 1.00 0.00 C ATOM 323 CD GLN A 24 0.261 7.184 0.121 1.00 0.00 C ATOM 324 OE1 GLN A 24 0.157 6.081 0.659 1.00 0.00 O ATOM 325 NE2 GLN A 24 0.987 8.168 0.639 1.00 0.00 N ATOM 0 H GLN A 24 -3.370 5.605 -1.927 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.667 7.435 -3.508 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.170 5.470 -1.273 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.118 5.819 -2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.188 8.122 -1.800 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.359 8.041 -0.981 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.045 9.066 0.159 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.487 8.026 1.517 1.00 0.00 H new ATOM 334 N ALA A 25 -0.910 5.747 -5.200 1.00 0.00 N ATOM 335 CA ALA A 25 -0.672 4.833 -6.310 1.00 0.00 C ATOM 336 C ALA A 25 0.284 3.716 -5.907 1.00 0.00 C ATOM 337 O ALA A 25 0.046 2.545 -6.204 1.00 0.00 O ATOM 338 CB ALA A 25 -0.124 5.591 -7.510 1.00 0.00 C ATOM 0 H ALA A 25 -0.455 6.655 -5.296 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.624 4.379 -6.584 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.049 4.896 -8.331 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.843 6.349 -7.821 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.815 6.072 -7.238 1.00 0.00 H new ATOM 344 N SER A 26 1.366 4.085 -5.229 1.00 0.00 N ATOM 345 CA SER A 26 2.361 3.114 -4.789 1.00 0.00 C ATOM 346 C SER A 26 1.701 1.969 -4.026 1.00 0.00 C ATOM 347 O SER A 26 1.948 0.796 -4.309 1.00 0.00 O ATOM 348 CB SER A 26 3.410 3.792 -3.906 1.00 0.00 C ATOM 349 OG SER A 26 2.818 4.348 -2.745 1.00 0.00 O ATOM 0 H SER A 26 1.576 5.050 -4.972 1.00 0.00 H new ATOM 0 HA SER A 26 2.850 2.705 -5.673 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.171 3.067 -3.618 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.914 4.576 -4.472 1.00 0.00 H new ATOM 0 HG SER A 26 3.510 4.774 -2.197 1.00 0.00 H new ATOM 355 N SER A 27 0.862 2.318 -3.057 1.00 0.00 N ATOM 356 CA SER A 27 0.169 1.321 -2.250 1.00 0.00 C ATOM 357 C SER A 27 -0.559 0.315 -3.136 1.00 0.00 C ATOM 358 O SER A 27 -0.523 -0.891 -2.887 1.00 0.00 O ATOM 359 CB SER A 27 -0.826 1.999 -1.306 1.00 0.00 C ATOM 360 OG SER A 27 -1.267 1.103 -0.300 1.00 0.00 O ATOM 0 H SER A 27 0.645 3.284 -2.811 1.00 0.00 H new ATOM 0 HA SER A 27 0.914 0.787 -1.659 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.359 2.868 -0.844 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.682 2.362 -1.875 1.00 0.00 H new ATOM 0 HG SER A 27 -1.901 1.561 0.291 1.00 0.00 H new ATOM 366 N LEU A 28 -1.220 0.819 -4.172 1.00 0.00 N ATOM 367 CA LEU A 28 -1.958 -0.035 -5.098 1.00 0.00 C ATOM 368 C LEU A 28 -1.024 -1.022 -5.790 1.00 0.00 C ATOM 369 O LEU A 28 -1.290 -2.224 -5.824 1.00 0.00 O ATOM 370 CB LEU A 28 -2.681 0.818 -6.142 1.00 0.00 C ATOM 371 CG LEU A 28 -3.467 0.051 -7.206 1.00 0.00 C ATOM 372 CD1 LEU A 28 -4.772 -0.476 -6.631 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.734 0.938 -8.414 1.00 0.00 C ATOM 0 H LEU A 28 -1.261 1.814 -4.393 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.694 -0.600 -4.526 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.368 1.487 -5.623 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.944 1.444 -6.644 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.867 -0.800 -7.530 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.317 -1.019 -7.403 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.558 -1.146 -5.798 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.378 0.359 -6.278 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.294 0.376 -9.161 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.313 1.809 -8.105 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.786 1.265 -8.842 1.00 0.00 H new ATOM 385 N ARG A 29 0.072 -0.508 -6.339 1.00 0.00 N ATOM 386 CA ARG A 29 1.046 -1.345 -7.029 1.00 0.00 C ATOM 387 C ARG A 29 1.377 -2.586 -6.205 1.00 0.00 C ATOM 388 O ARG A 29 1.429 -3.698 -6.732 1.00 0.00 O ATOM 389 CB ARG A 29 2.323 -0.551 -7.312 1.00 0.00 C ATOM 390 CG ARG A 29 2.278 0.231 -8.614 1.00 0.00 C ATOM 391 CD ARG A 29 3.658 0.732 -9.010 1.00 0.00 C ATOM 392 NE ARG A 29 3.983 2.005 -8.371 1.00 0.00 N ATOM 393 CZ ARG A 29 5.052 2.730 -8.680 1.00 0.00 C ATOM 394 NH1 ARG A 29 5.895 2.311 -9.613 1.00 0.00 N ATOM 395 NH2 ARG A 29 5.280 3.878 -8.054 1.00 0.00 N ATOM 0 H ARG A 29 0.308 0.484 -6.319 1.00 0.00 H new ATOM 0 HA ARG A 29 0.608 -1.664 -7.975 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.501 0.141 -6.489 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.169 -1.238 -7.340 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.878 -0.402 -9.406 1.00 0.00 H new ATOM 0 HG3 ARG A 29 1.599 1.077 -8.508 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.406 -0.012 -8.736 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.705 0.848 -10.093 1.00 0.00 H new ATOM 0 HE ARG A 29 3.355 2.356 -7.648 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.724 1.429 -10.096 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.715 2.870 -9.848 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.634 4.204 -7.335 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.101 4.434 -8.292 1.00 0.00 H new ATOM 409 N LEU A 30 1.600 -2.388 -4.911 1.00 0.00 N ATOM 410 CA LEU A 30 1.927 -3.490 -4.013 1.00 0.00 C ATOM 411 C LEU A 30 0.694 -4.339 -3.722 1.00 0.00 C ATOM 412 O LEU A 30 0.730 -5.565 -3.833 1.00 0.00 O ATOM 413 CB LEU A 30 2.512 -2.954 -2.706 1.00 0.00 C ATOM 414 CG LEU A 30 3.706 -2.008 -2.843 1.00 0.00 C ATOM 415 CD1 LEU A 30 3.796 -1.085 -1.638 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.996 -2.799 -3.009 1.00 0.00 C ATOM 0 H LEU A 30 1.560 -1.474 -4.460 1.00 0.00 H new ATOM 0 HA LEU A 30 2.670 -4.118 -4.505 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.722 -2.434 -2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.815 -3.802 -2.092 1.00 0.00 H new ATOM 0 HG LEU A 30 3.561 -1.396 -3.733 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.651 -0.419 -1.753 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.883 -0.494 -1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.918 -1.680 -0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.835 -2.110 -3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.147 -3.436 -2.137 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.931 -3.418 -3.904 1.00 0.00 H new ATOM 428 N HIS A 31 -0.399 -3.678 -3.350 1.00 0.00 N ATOM 429 CA HIS A 31 -1.645 -4.372 -3.045 1.00 0.00 C ATOM 430 C HIS A 31 -1.970 -5.403 -4.122 1.00 0.00 C ATOM 431 O HIS A 31 -2.746 -6.330 -3.891 1.00 0.00 O ATOM 432 CB HIS A 31 -2.793 -3.370 -2.918 1.00 0.00 C ATOM 433 CG HIS A 31 -4.137 -3.957 -3.223 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.852 -4.710 -2.316 1.00 0.00 N ATOM 435 CD2 HIS A 31 -4.896 -3.896 -4.342 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.993 -5.089 -2.865 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.044 -4.608 -4.094 1.00 0.00 N ATOM 0 H HIS A 31 -0.446 -2.664 -3.253 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.520 -4.892 -2.095 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.803 -2.968 -1.905 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.610 -2.533 -3.592 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.646 -3.383 -5.259 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.754 -5.690 -2.390 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.811 -4.743 -4.752 1.00 0.00 H new ATOM 445 N GLN A 32 -1.373 -5.233 -5.297 1.00 0.00 N ATOM 446 CA GLN A 32 -1.601 -6.148 -6.409 1.00 0.00 C ATOM 447 C GLN A 32 -0.716 -7.384 -6.287 1.00 0.00 C ATOM 448 O GLN A 32 -0.410 -8.040 -7.282 1.00 0.00 O ATOM 449 CB GLN A 32 -1.334 -5.444 -7.740 1.00 0.00 C ATOM 450 CG GLN A 32 -2.310 -4.317 -8.039 1.00 0.00 C ATOM 451 CD GLN A 32 -1.804 -3.377 -9.115 1.00 0.00 C ATOM 452 OE1 GLN A 32 -0.603 -3.121 -9.218 1.00 0.00 O ATOM 453 NE2 GLN A 32 -2.718 -2.857 -9.926 1.00 0.00 N ATOM 0 H GLN A 32 -0.728 -4.470 -5.504 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.643 -6.465 -6.377 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.320 -5.043 -7.733 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.381 -6.177 -8.545 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.264 -4.741 -8.352 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.497 -3.751 -7.126 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.702 -3.096 -9.805 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.436 -2.219 -10.670 1.00 0.00 H new ATOM 462 N ASN A 33 -0.309 -7.696 -5.061 1.00 0.00 N ATOM 463 CA ASN A 33 0.542 -8.853 -4.809 1.00 0.00 C ATOM 464 C ASN A 33 -0.184 -9.887 -3.955 1.00 0.00 C ATOM 465 O ASN A 33 0.408 -10.873 -3.516 1.00 0.00 O ATOM 466 CB ASN A 33 1.836 -8.420 -4.116 1.00 0.00 C ATOM 467 CG ASN A 33 2.892 -7.955 -5.100 1.00 0.00 C ATOM 468 OD1 ASN A 33 3.284 -8.695 -6.002 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.357 -6.723 -4.929 1.00 0.00 N ATOM 0 H ASN A 33 -0.555 -7.164 -4.226 1.00 0.00 H new ATOM 0 HA ASN A 33 0.787 -9.308 -5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.617 -7.615 -3.415 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.229 -9.253 -3.533 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.069 -6.354 -5.560 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.002 -6.145 -4.167 1.00 0.00 H new ATOM 476 N VAL A 34 -1.473 -9.656 -3.724 1.00 0.00 N ATOM 477 CA VAL A 34 -2.282 -10.568 -2.925 1.00 0.00 C ATOM 478 C VAL A 34 -3.295 -11.308 -3.791 1.00 0.00 C ATOM 479 O VAL A 34 -3.681 -12.437 -3.487 1.00 0.00 O ATOM 480 CB VAL A 34 -3.030 -9.820 -1.805 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.045 -9.132 -0.872 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.007 -8.816 -2.397 1.00 0.00 C ATOM 0 H VAL A 34 -1.979 -8.845 -4.079 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.597 -11.288 -2.477 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.598 -10.546 -1.223 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -2.592 -8.609 -0.087 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.389 -9.877 -0.422 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.448 -8.416 -1.437 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.527 -8.296 -1.592 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.462 -8.093 -3.004 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.733 -9.339 -3.020 1.00 0.00 H new ATOM 492 N HIS A 35 -3.722 -10.664 -4.873 1.00 0.00 N ATOM 493 CA HIS A 35 -4.691 -11.262 -5.786 1.00 0.00 C ATOM 494 C HIS A 35 -4.156 -12.568 -6.366 1.00 0.00 C ATOM 495 O HIS A 35 -4.911 -13.370 -6.915 1.00 0.00 O ATOM 496 CB HIS A 35 -5.027 -10.288 -6.915 1.00 0.00 C ATOM 497 CG HIS A 35 -6.036 -9.250 -6.530 1.00 0.00 C ATOM 498 ND1 HIS A 35 -7.397 -9.463 -6.594 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.876 -7.986 -6.072 1.00 0.00 C ATOM 500 CE1 HIS A 35 -8.030 -8.374 -6.195 1.00 0.00 C ATOM 501 NE2 HIS A 35 -7.129 -7.464 -5.872 1.00 0.00 N ATOM 0 H HIS A 35 -3.413 -9.729 -5.139 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.598 -11.480 -5.223 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.113 -9.791 -7.239 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.404 -10.851 -7.769 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.937 -7.482 -5.897 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.101 -8.249 -6.142 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.332 -6.525 -5.529 1.00 0.00 H new