USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 352 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 23 ASN : amide:sc= -1.52 K(o=-22,f=-23!) USER MOD Set 1.2: A 26 GLN : amide:sc= -13.8! C(o=-22!,f=-15!) USER MOD Set 1.3: A 55 GLN : amide:sc= -6.7! C(o=-22!,f=-19!) USER MOD Set 2.1: A 21 ASN : amide:sc= -4.95! K(o=-10!,f=-3.3) USER MOD Set 2.2: A 52 ASN : amide:sc= -5.18! C(o=-10!,f=-6.4!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.502 USER MOD Single : A 18 ASN : amide:sc= -1.77 K(o=-1.8,f=-0.32) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 73:sc= 0.843 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.087) USER MOD Single : A 41 SER OG : rot -160:sc= -3.43! USER MOD Single : A 43 ASN : amide:sc= -0.0346 K(o=-0.035,f=-1.1!) USER MOD Single : A 49 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.0382) USER MOD Single : A 50 LYS NZ :NH3+ 173:sc= -0.643 (180deg=-0.715) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.744 -2.434 2.717 1.00 0.00 N ATOM 165 CA TRP A 11 7.953 -2.010 1.357 1.00 0.00 C ATOM 166 C TRP A 11 6.723 -1.335 0.764 1.00 0.00 C ATOM 167 O TRP A 11 6.810 -0.228 0.236 1.00 0.00 O ATOM 168 CB TRP A 11 8.300 -3.237 0.517 1.00 0.00 C ATOM 169 CG TRP A 11 8.936 -2.785 -0.736 1.00 0.00 C ATOM 170 CD1 TRP A 11 10.173 -2.282 -0.805 1.00 0.00 C ATOM 171 CD2 TRP A 11 8.397 -2.778 -2.082 1.00 0.00 C ATOM 172 NE1 TRP A 11 10.442 -1.948 -2.121 1.00 0.00 N ATOM 173 CE2 TRP A 11 9.375 -2.246 -2.950 1.00 0.00 C ATOM 174 CE3 TRP A 11 7.167 -3.181 -2.625 1.00 0.00 C ATOM 175 CZ2 TRP A 11 9.141 -2.116 -4.317 1.00 0.00 C ATOM 176 CZ3 TRP A 11 6.926 -3.053 -4.002 1.00 0.00 C ATOM 177 CH2 TRP A 11 7.912 -2.523 -4.847 1.00 0.00 C ATOM 0 HA TRP A 11 8.762 -1.280 1.351 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.973 -3.894 1.067 1.00 0.00 H new ATOM 0 HB3 TRP A 11 7.401 -3.813 0.299 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.850 -2.157 0.028 1.00 0.00 H new ATOM 0 HE1 TRP A 11 11.318 -1.534 -2.440 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.403 -3.591 -1.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.902 -1.704 -4.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.977 -3.364 -4.413 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.723 -2.429 -5.906 1.00 0.00 H new ATOM 188 N ALA A 12 5.581 -2.009 0.843 1.00 0.00 N ATOM 189 CA ALA A 12 4.350 -1.460 0.287 1.00 0.00 C ATOM 190 C ALA A 12 3.866 -0.246 1.063 1.00 0.00 C ATOM 191 O ALA A 12 3.242 0.643 0.500 1.00 0.00 O ATOM 192 CB ALA A 12 3.250 -2.506 0.274 1.00 0.00 C ATOM 0 H ALA A 12 5.482 -2.925 1.281 1.00 0.00 H new ATOM 0 HA ALA A 12 4.580 -1.152 -0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.341 -2.073 -0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.562 -3.355 -0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.056 -2.842 1.292 1.00 0.00 H new ATOM 198 N THR A 13 4.128 -0.226 2.361 1.00 0.00 N ATOM 199 CA THR A 13 3.667 0.878 3.186 1.00 0.00 C ATOM 200 C THR A 13 4.250 2.168 2.677 1.00 0.00 C ATOM 201 O THR A 13 3.522 3.133 2.479 1.00 0.00 O ATOM 202 CB THR A 13 4.057 0.659 4.658 1.00 0.00 C ATOM 203 OG1 THR A 13 3.438 -0.526 5.139 1.00 0.00 O ATOM 204 CG2 THR A 13 3.612 1.856 5.511 1.00 0.00 C ATOM 0 H THR A 13 4.648 -0.949 2.858 1.00 0.00 H new ATOM 0 HA THR A 13 2.580 0.929 3.128 1.00 0.00 H new ATOM 0 HB THR A 13 5.140 0.562 4.728 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.687 -0.668 6.076 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.894 1.687 6.550 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.095 2.762 5.146 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.530 1.969 5.443 1.00 0.00 H new ATOM 212 N TRP A 14 5.554 2.162 2.439 1.00 0.00 N ATOM 213 CA TRP A 14 6.222 3.338 1.927 1.00 0.00 C ATOM 214 C TRP A 14 5.809 3.597 0.465 1.00 0.00 C ATOM 215 O TRP A 14 5.628 4.748 0.079 1.00 0.00 O ATOM 216 CB TRP A 14 7.745 3.203 2.153 1.00 0.00 C ATOM 217 CG TRP A 14 8.400 2.361 1.111 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.980 1.166 1.344 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.579 2.632 -0.302 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.452 0.661 0.153 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.227 1.527 -0.888 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.223 3.709 -1.128 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.506 1.488 -2.240 1.00 0.00 C ATOM 224 CZ3 TRP A 14 8.502 3.672 -2.491 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.136 2.563 -3.042 1.00 0.00 C ATOM 0 H TRP A 14 6.163 1.358 2.593 1.00 0.00 H new ATOM 0 HA TRP A 14 5.911 4.229 2.472 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.199 4.194 2.154 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.927 2.768 3.136 1.00 0.00 H new ATOM 0 HD1 TRP A 14 9.061 0.684 2.307 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.912 -0.244 0.056 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.730 4.571 -0.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.006 0.633 -2.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.226 4.505 -3.121 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.343 2.536 -4.102 1.00 0.00 H new ATOM 236 N GLU A 15 5.626 2.524 -0.337 1.00 0.00 N ATOM 237 CA GLU A 15 5.213 2.669 -1.742 1.00 0.00 C ATOM 238 C GLU A 15 3.889 3.413 -1.845 1.00 0.00 C ATOM 239 O GLU A 15 3.735 4.354 -2.626 1.00 0.00 O ATOM 240 CB GLU A 15 4.957 1.278 -2.322 1.00 0.00 C ATOM 241 CG GLU A 15 6.240 0.479 -2.509 1.00 0.00 C ATOM 242 CD GLU A 15 6.484 0.201 -3.996 1.00 0.00 C ATOM 243 OE1 GLU A 15 5.614 -0.388 -4.620 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.533 0.572 -4.487 1.00 0.00 O ATOM 0 H GLU A 15 5.758 1.559 -0.035 1.00 0.00 H new ATOM 0 HA GLU A 15 5.999 3.209 -2.270 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.285 0.730 -1.661 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.450 1.376 -3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.083 1.030 -2.092 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.173 -0.462 -1.963 1.00 0.00 H new ATOM 251 N ILE A 16 2.952 2.960 -1.041 1.00 0.00 N ATOM 252 CA ILE A 16 1.615 3.524 -0.985 1.00 0.00 C ATOM 253 C ILE A 16 1.685 4.912 -0.378 1.00 0.00 C ATOM 254 O ILE A 16 1.097 5.859 -0.886 1.00 0.00 O ATOM 255 CB ILE A 16 0.775 2.540 -0.165 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.811 1.211 -0.932 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.681 3.015 0.008 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.111 0.122 -0.141 1.00 0.00 C ATOM 0 H ILE A 16 3.096 2.181 -0.399 1.00 0.00 H new ATOM 0 HA ILE A 16 1.157 3.650 -1.966 1.00 0.00 H new ATOM 0 HB ILE A 16 1.182 2.448 0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.329 1.331 -1.902 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.845 0.923 -1.123 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.235 2.283 0.596 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.691 3.976 0.522 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.148 3.122 -0.971 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.146 -0.813 -0.700 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.611 -0.010 0.818 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.928 0.405 0.027 1.00 0.00 H new ATOM 270 N PHE A 17 2.456 5.021 0.685 1.00 0.00 N ATOM 271 CA PHE A 17 2.657 6.312 1.349 1.00 0.00 C ATOM 272 C PHE A 17 3.348 7.316 0.422 1.00 0.00 C ATOM 273 O PHE A 17 3.306 8.523 0.670 1.00 0.00 O ATOM 274 CB PHE A 17 3.526 6.133 2.598 1.00 0.00 C ATOM 275 CG PHE A 17 2.694 6.147 3.864 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.626 7.052 4.021 1.00 0.00 C ATOM 277 CD2 PHE A 17 2.998 5.247 4.891 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.876 7.042 5.202 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.250 5.244 6.069 1.00 0.00 C ATOM 280 CZ PHE A 17 1.188 6.141 6.227 1.00 0.00 C ATOM 0 H PHE A 17 2.955 4.241 1.113 1.00 0.00 H new ATOM 0 HA PHE A 17 1.673 6.694 1.621 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.071 5.191 2.531 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.269 6.929 2.642 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.387 7.751 3.233 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.815 4.551 4.772 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.054 7.732 5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.491 4.549 6.859 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.609 6.138 7.139 1.00 0.00 H new ATOM 290 N ASN A 18 3.989 6.812 -0.633 1.00 0.00 N ATOM 291 CA ASN A 18 4.698 7.669 -1.580 1.00 0.00 C ATOM 292 C ASN A 18 3.771 8.068 -2.721 1.00 0.00 C ATOM 293 O ASN A 18 4.184 8.134 -3.883 1.00 0.00 O ATOM 294 CB ASN A 18 5.943 6.937 -2.120 1.00 0.00 C ATOM 295 CG ASN A 18 7.109 7.066 -1.138 1.00 0.00 C ATOM 296 OD1 ASN A 18 8.265 7.119 -1.555 1.00 0.00 O ATOM 297 ND2 ASN A 18 6.877 7.114 0.146 1.00 0.00 N ATOM 0 H ASN A 18 4.031 5.817 -0.852 1.00 0.00 H new ATOM 0 HA ASN A 18 5.023 8.575 -1.069 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.711 5.884 -2.282 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.226 7.354 -3.087 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.654 7.195 0.802 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.919 7.070 0.493 1.00 0.00 H new ATOM 304 N LEU A 19 2.512 8.346 -2.378 1.00 0.00 N ATOM 305 CA LEU A 19 1.537 8.744 -3.366 1.00 0.00 C ATOM 306 C LEU A 19 1.249 10.227 -3.251 1.00 0.00 C ATOM 307 O LEU A 19 1.231 10.779 -2.148 1.00 0.00 O ATOM 308 CB LEU A 19 0.254 7.933 -3.207 1.00 0.00 C ATOM 309 CG LEU A 19 0.433 6.531 -3.816 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.920 5.853 -3.993 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.108 6.622 -5.176 1.00 0.00 C ATOM 0 H LEU A 19 2.155 8.300 -1.424 1.00 0.00 H new ATOM 0 HA LEU A 19 1.945 8.547 -4.357 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.003 7.849 -2.151 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.573 8.447 -3.696 1.00 0.00 H new ATOM 0 HG LEU A 19 1.054 5.949 -3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.777 4.862 -4.425 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.410 5.759 -3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.543 6.452 -4.658 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.226 5.621 -5.591 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.495 7.223 -5.847 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.088 7.087 -5.066 1.00 0.00 H new ATOM 323 N PRO A 20 1.071 10.887 -4.368 1.00 0.00 N ATOM 324 CA PRO A 20 0.839 12.343 -4.386 1.00 0.00 C ATOM 325 C PRO A 20 -0.478 12.820 -3.765 1.00 0.00 C ATOM 326 O PRO A 20 -0.615 14.028 -3.548 1.00 0.00 O ATOM 327 CB PRO A 20 0.890 12.750 -5.868 1.00 0.00 C ATOM 328 CG PRO A 20 1.144 11.513 -6.667 1.00 0.00 C ATOM 329 CD PRO A 20 1.078 10.313 -5.727 1.00 0.00 C ATOM 0 HA PRO A 20 1.601 12.812 -3.764 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -0.048 13.215 -6.170 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.678 13.484 -6.037 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.403 11.415 -7.460 1.00 0.00 H new ATOM 0 HG3 PRO A 20 2.121 11.565 -7.148 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.182 9.719 -5.908 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.933 9.652 -5.871 1.00 0.00 H new ATOM 337 N ASN A 21 -1.471 11.938 -3.517 1.00 0.00 N ATOM 338 CA ASN A 21 -2.741 12.447 -2.979 1.00 0.00 C ATOM 339 C ASN A 21 -3.338 11.606 -1.850 1.00 0.00 C ATOM 340 O ASN A 21 -4.459 11.884 -1.431 1.00 0.00 O ATOM 341 CB ASN A 21 -3.759 12.564 -4.118 1.00 0.00 C ATOM 342 CG ASN A 21 -3.131 13.249 -5.330 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.816 14.436 -5.280 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.937 12.569 -6.424 1.00 0.00 N ATOM 0 H ASN A 21 -1.423 10.931 -3.671 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.515 13.418 -2.539 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.116 11.573 -4.398 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.626 13.132 -3.781 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.524 13.022 -7.239 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.198 11.584 -6.465 1.00 0.00 H new ATOM 351 N LEU A 22 -2.618 10.608 -1.335 1.00 0.00 N ATOM 352 CA LEU A 22 -3.159 9.798 -0.248 1.00 0.00 C ATOM 353 C LEU A 22 -3.177 10.549 1.070 1.00 0.00 C ATOM 354 O LEU A 22 -2.446 11.520 1.273 1.00 0.00 O ATOM 355 CB LEU A 22 -2.316 8.557 -0.006 1.00 0.00 C ATOM 356 CG LEU A 22 -2.441 7.531 -1.131 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.692 6.256 -0.716 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.908 7.181 -1.361 1.00 0.00 C ATOM 0 H LEU A 22 -1.682 10.347 -1.645 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.170 9.540 -0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.271 8.848 0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.616 8.097 0.935 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.021 7.946 -2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.772 5.513 -1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.642 6.491 -0.543 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.130 5.858 0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.986 6.449 -2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.330 6.763 -0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.458 8.081 -1.635 1.00 0.00 H new ATOM 370 N ASN A 23 -3.986 10.018 1.980 1.00 0.00 N ATOM 371 CA ASN A 23 -4.094 10.534 3.329 1.00 0.00 C ATOM 372 C ASN A 23 -3.862 9.364 4.286 1.00 0.00 C ATOM 373 O ASN A 23 -3.984 8.201 3.885 1.00 0.00 O ATOM 374 CB ASN A 23 -5.475 11.167 3.551 1.00 0.00 C ATOM 375 CG ASN A 23 -6.572 10.205 3.116 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.707 9.131 3.686 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.361 10.524 2.129 1.00 0.00 N ATOM 0 H ASN A 23 -4.586 9.214 1.796 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.353 11.314 3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.601 11.422 4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.552 12.096 2.987 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.092 9.878 1.831 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.248 11.420 1.654 1.00 0.00 H new ATOM 384 N GLY A 24 -3.509 9.668 5.528 1.00 0.00 N ATOM 385 CA GLY A 24 -3.236 8.633 6.527 1.00 0.00 C ATOM 386 C GLY A 24 -4.332 7.565 6.578 1.00 0.00 C ATOM 387 O GLY A 24 -4.065 6.426 6.944 1.00 0.00 O ATOM 0 H GLY A 24 -3.404 10.623 5.872 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.281 8.159 6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.139 9.097 7.509 1.00 0.00 H new ATOM 391 N VAL A 25 -5.560 7.936 6.214 1.00 0.00 N ATOM 392 CA VAL A 25 -6.672 6.987 6.238 1.00 0.00 C ATOM 393 C VAL A 25 -6.573 5.983 5.088 1.00 0.00 C ATOM 394 O VAL A 25 -6.702 4.776 5.301 1.00 0.00 O ATOM 395 CB VAL A 25 -8.010 7.738 6.163 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.171 6.737 6.223 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.113 8.710 7.347 1.00 0.00 C ATOM 0 H VAL A 25 -5.808 8.875 5.903 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.620 6.434 7.176 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.061 8.292 5.226 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.118 7.274 6.170 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.099 6.045 5.384 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.123 6.179 7.158 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.061 9.245 7.297 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.060 8.152 8.282 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.291 9.424 7.304 1.00 0.00 H new ATOM 407 N GLN A 26 -6.362 6.490 3.870 1.00 0.00 N ATOM 408 CA GLN A 26 -6.270 5.642 2.690 1.00 0.00 C ATOM 409 C GLN A 26 -5.013 4.796 2.695 1.00 0.00 C ATOM 410 O GLN A 26 -5.069 3.603 2.404 1.00 0.00 O ATOM 411 CB GLN A 26 -6.316 6.521 1.444 1.00 0.00 C ATOM 412 CG GLN A 26 -7.701 7.170 1.355 1.00 0.00 C ATOM 413 CD GLN A 26 -7.841 8.019 0.095 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.826 8.740 -0.056 1.00 0.00 O ATOM 415 NE2 GLN A 26 -6.927 7.969 -0.828 1.00 0.00 N ATOM 0 H GLN A 26 -6.252 7.486 3.681 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.115 4.953 2.693 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.542 7.287 1.492 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.120 5.925 0.553 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.468 6.395 1.360 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.870 7.792 2.234 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.110 7.372 -0.704 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.027 8.527 -1.676 1.00 0.00 H new ATOM 424 N VAL A 27 -3.883 5.409 3.030 1.00 0.00 N ATOM 425 CA VAL A 27 -2.624 4.678 3.059 1.00 0.00 C ATOM 426 C VAL A 27 -2.714 3.519 4.035 1.00 0.00 C ATOM 427 O VAL A 27 -2.413 2.377 3.680 1.00 0.00 O ATOM 428 CB VAL A 27 -1.477 5.605 3.469 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.165 4.815 3.427 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.406 6.783 2.496 1.00 0.00 C ATOM 0 H VAL A 27 -3.813 6.395 3.282 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.428 4.292 2.059 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.643 5.985 4.477 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.660 5.465 3.717 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.225 3.974 4.117 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.004 4.444 2.416 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.590 7.445 2.785 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.231 6.411 1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.346 7.333 2.522 1.00 0.00 H new ATOM 440 N LYS A 28 -3.164 3.819 5.249 1.00 0.00 N ATOM 441 CA LYS A 28 -3.325 2.796 6.270 1.00 0.00 C ATOM 442 C LYS A 28 -4.253 1.710 5.768 1.00 0.00 C ATOM 443 O LYS A 28 -4.057 0.552 6.073 1.00 0.00 O ATOM 444 CB LYS A 28 -3.866 3.396 7.575 1.00 0.00 C ATOM 445 CG LYS A 28 -2.789 4.269 8.242 1.00 0.00 C ATOM 446 CD LYS A 28 -1.686 3.381 8.842 1.00 0.00 C ATOM 447 CE LYS A 28 -0.743 4.235 9.696 1.00 0.00 C ATOM 448 NZ LYS A 28 0.247 3.351 10.372 1.00 0.00 N ATOM 0 H LYS A 28 -3.422 4.760 5.547 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.346 2.364 6.480 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.754 3.994 7.369 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.170 2.598 8.253 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.359 4.952 7.510 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.239 4.882 9.023 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.131 2.594 9.451 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.127 2.891 8.045 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.229 4.965 9.071 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.313 4.796 10.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.888 3.928 10.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.253 2.671 10.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.798 2.835 9.656 1.00 0.00 H new ATOM 462 N ALA A 29 -5.253 2.103 4.983 1.00 0.00 N ATOM 463 CA ALA A 29 -6.209 1.157 4.425 1.00 0.00 C ATOM 464 C ALA A 29 -5.509 0.156 3.520 1.00 0.00 C ATOM 465 O ALA A 29 -5.834 -1.034 3.527 1.00 0.00 O ATOM 466 CB ALA A 29 -7.260 1.912 3.613 1.00 0.00 C ATOM 0 H ALA A 29 -5.421 3.074 4.720 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.683 0.621 5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.975 1.203 3.196 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.783 2.617 4.260 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.773 2.455 2.803 1.00 0.00 H new ATOM 472 N PHE A 30 -4.548 0.646 2.738 1.00 0.00 N ATOM 473 CA PHE A 30 -3.816 -0.203 1.838 1.00 0.00 C ATOM 474 C PHE A 30 -2.859 -1.070 2.627 1.00 0.00 C ATOM 475 O PHE A 30 -2.734 -2.269 2.383 1.00 0.00 O ATOM 476 CB PHE A 30 -3.124 0.669 0.797 1.00 0.00 C ATOM 477 CG PHE A 30 -4.209 1.395 0.026 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.256 0.659 -0.547 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.207 2.794 -0.078 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.282 1.312 -1.214 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.241 3.439 -0.745 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.278 2.697 -1.310 1.00 0.00 C ATOM 0 H PHE A 30 -4.269 1.627 2.719 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.480 -0.882 1.303 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.452 1.380 1.277 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.518 0.060 0.127 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.264 -0.418 -0.469 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.404 3.368 0.359 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.085 0.743 -1.659 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.242 4.516 -0.826 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.082 3.202 -1.825 1.00 0.00 H new ATOM 492 N ILE A 31 -2.241 -0.455 3.619 1.00 0.00 N ATOM 493 CA ILE A 31 -1.348 -1.162 4.516 1.00 0.00 C ATOM 494 C ILE A 31 -2.167 -2.141 5.359 1.00 0.00 C ATOM 495 O ILE A 31 -1.701 -3.228 5.699 1.00 0.00 O ATOM 496 CB ILE A 31 -0.564 -0.151 5.350 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.355 0.615 4.391 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.292 -0.856 6.411 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.467 2.063 4.823 1.00 0.00 C ATOM 0 H ILE A 31 -2.343 0.539 3.824 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.613 -1.749 3.965 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.255 0.516 5.865 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.343 0.154 4.376 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.038 0.560 3.376 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.839 -0.112 6.990 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.353 -1.431 7.076 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.998 -1.527 5.922 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.122 2.598 4.135 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.521 2.523 4.815 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.881 2.111 5.830 1.00 0.00 H new ATOM 511 N ASP A 32 -3.409 -1.757 5.669 1.00 0.00 N ATOM 512 CA ASP A 32 -4.294 -2.642 6.428 1.00 0.00 C ATOM 513 C ASP A 32 -4.522 -3.912 5.613 1.00 0.00 C ATOM 514 O ASP A 32 -4.509 -5.022 6.149 1.00 0.00 O ATOM 515 CB ASP A 32 -5.643 -1.965 6.735 1.00 0.00 C ATOM 516 CG ASP A 32 -5.499 -0.871 7.805 1.00 0.00 C ATOM 517 OD1 ASP A 32 -4.549 -0.919 8.575 1.00 0.00 O ATOM 518 OD2 ASP A 32 -6.350 0.001 7.842 1.00 0.00 O ATOM 0 H ASP A 32 -3.817 -0.858 5.412 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.824 -2.879 7.382 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.048 -1.530 5.821 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.358 -2.715 7.075 1.00 0.00 H new ATOM 523 N SER A 33 -4.687 -3.724 4.298 1.00 0.00 N ATOM 524 CA SER A 33 -4.877 -4.839 3.374 1.00 0.00 C ATOM 525 C SER A 33 -3.623 -5.715 3.353 1.00 0.00 C ATOM 526 O SER A 33 -3.703 -6.929 3.175 1.00 0.00 O ATOM 527 CB SER A 33 -5.178 -4.314 1.970 1.00 0.00 C ATOM 528 OG SER A 33 -6.259 -3.392 2.033 1.00 0.00 O ATOM 0 H SER A 33 -4.692 -2.806 3.853 1.00 0.00 H new ATOM 0 HA SER A 33 -5.723 -5.439 3.710 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.295 -3.829 1.554 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.429 -5.141 1.306 1.00 0.00 H new ATOM 0 HG SER A 33 -5.951 -2.554 2.436 1.00 0.00 H new ATOM 534 N LEU A 34 -2.460 -5.076 3.540 1.00 0.00 N ATOM 535 CA LEU A 34 -1.181 -5.775 3.553 1.00 0.00 C ATOM 536 C LEU A 34 -1.184 -6.873 4.611 1.00 0.00 C ATOM 537 O LEU A 34 -0.761 -7.996 4.367 1.00 0.00 O ATOM 538 CB LEU A 34 -0.088 -4.769 3.956 1.00 0.00 C ATOM 539 CG LEU A 34 1.078 -4.779 2.996 1.00 0.00 C ATOM 540 CD1 LEU A 34 0.541 -4.437 1.622 1.00 0.00 C ATOM 541 CD2 LEU A 34 2.064 -3.709 3.450 1.00 0.00 C ATOM 0 H LEU A 34 -2.386 -4.069 3.685 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.005 -6.205 2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.515 -3.767 3.996 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.267 -5.004 4.959 1.00 0.00 H new ATOM 0 HG LEU A 34 1.576 -5.748 2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.359 -4.435 0.902 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.201 -5.179 1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.078 -3.451 1.647 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.919 -3.692 2.774 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.574 -2.735 3.440 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.405 -3.933 4.461 1.00 0.00 H new ATOM 553 N ARG A 35 -1.665 -6.515 5.794 1.00 0.00 N ATOM 554 CA ARG A 35 -1.731 -7.455 6.913 1.00 0.00 C ATOM 555 C ARG A 35 -2.624 -8.632 6.549 1.00 0.00 C ATOM 556 O ARG A 35 -2.304 -9.787 6.835 1.00 0.00 O ATOM 557 CB ARG A 35 -2.299 -6.749 8.147 1.00 0.00 C ATOM 558 CG ARG A 35 -1.298 -5.700 8.662 1.00 0.00 C ATOM 559 CD ARG A 35 -2.046 -4.444 9.123 1.00 0.00 C ATOM 560 NE ARG A 35 -3.273 -4.805 9.833 1.00 0.00 N ATOM 561 CZ ARG A 35 -4.367 -4.056 9.746 1.00 0.00 C ATOM 562 NH1 ARG A 35 -4.517 -3.027 10.527 1.00 0.00 N ATOM 563 NH2 ARG A 35 -5.291 -4.354 8.876 1.00 0.00 N ATOM 0 H ARG A 35 -2.016 -5.581 6.007 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.727 -7.818 7.131 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.245 -6.269 7.898 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.508 -7.479 8.929 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.719 -6.113 9.488 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.590 -5.443 7.874 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.404 -3.851 9.774 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.288 -3.822 8.261 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.289 -5.649 10.406 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.794 -2.794 11.208 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.358 -2.453 10.459 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.173 -5.161 8.263 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.131 -3.780 8.808 1.00 0.00 H new ATOM 577 N ASP A 36 -3.734 -8.311 5.894 1.00 0.00 N ATOM 578 CA ASP A 36 -4.690 -9.315 5.449 1.00 0.00 C ATOM 579 C ASP A 36 -4.048 -10.222 4.403 1.00 0.00 C ATOM 580 O ASP A 36 -4.279 -11.432 4.374 1.00 0.00 O ATOM 581 CB ASP A 36 -5.919 -8.612 4.865 1.00 0.00 C ATOM 582 CG ASP A 36 -6.602 -7.754 5.937 1.00 0.00 C ATOM 583 OD1 ASP A 36 -6.884 -8.276 7.004 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.831 -6.585 5.674 1.00 0.00 O ATOM 0 H ASP A 36 -3.994 -7.353 5.658 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.995 -9.931 6.295 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.622 -7.986 4.023 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.621 -9.352 4.480 1.00 0.00 H new ATOM 589 N ASP A 37 -3.224 -9.605 3.566 1.00 0.00 N ATOM 590 CA ASP A 37 -2.499 -10.303 2.511 1.00 0.00 C ATOM 591 C ASP A 37 -1.408 -9.392 1.960 1.00 0.00 C ATOM 592 O ASP A 37 -1.674 -8.499 1.150 1.00 0.00 O ATOM 593 CB ASP A 37 -3.449 -10.741 1.386 1.00 0.00 C ATOM 594 CG ASP A 37 -2.810 -11.844 0.529 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.607 -11.795 0.313 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.538 -12.719 0.093 1.00 0.00 O ATOM 0 H ASP A 37 -3.039 -8.603 3.599 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.045 -11.201 2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.384 -11.103 1.814 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.696 -9.884 0.759 1.00 0.00 H new ATOM 601 N PRO A 38 -0.192 -9.587 2.410 1.00 0.00 N ATOM 602 CA PRO A 38 0.964 -8.758 1.983 1.00 0.00 C ATOM 603 C PRO A 38 1.405 -9.041 0.553 1.00 0.00 C ATOM 604 O PRO A 38 2.030 -8.194 -0.084 1.00 0.00 O ATOM 605 CB PRO A 38 2.068 -9.098 2.978 1.00 0.00 C ATOM 606 CG PRO A 38 1.517 -10.094 3.946 1.00 0.00 C ATOM 607 CD PRO A 38 0.217 -10.623 3.370 1.00 0.00 C ATOM 0 HA PRO A 38 0.706 -7.699 1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.936 -9.507 2.461 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.401 -8.201 3.500 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.225 -10.908 4.103 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.345 -9.629 4.917 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.360 -11.587 2.881 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.534 -10.767 4.146 1.00 0.00 H new ATOM 615 N SER A 39 1.056 -10.224 0.046 1.00 0.00 N ATOM 616 CA SER A 39 1.407 -10.594 -1.321 1.00 0.00 C ATOM 617 C SER A 39 0.703 -9.657 -2.291 1.00 0.00 C ATOM 618 O SER A 39 1.131 -9.480 -3.433 1.00 0.00 O ATOM 619 CB SER A 39 0.995 -12.042 -1.604 1.00 0.00 C ATOM 620 OG SER A 39 1.568 -12.465 -2.835 1.00 0.00 O ATOM 0 H SER A 39 0.535 -10.936 0.558 1.00 0.00 H new ATOM 0 HA SER A 39 2.486 -10.510 -1.448 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.327 -12.691 -0.794 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.091 -12.120 -1.650 1.00 0.00 H new ATOM 0 HG SER A 39 1.306 -13.392 -3.016 1.00 0.00 H new ATOM 626 N GLN A 40 -0.391 -9.069 -1.809 1.00 0.00 N ATOM 627 CA GLN A 40 -1.187 -8.150 -2.603 1.00 0.00 C ATOM 628 C GLN A 40 -0.626 -6.745 -2.563 1.00 0.00 C ATOM 629 O GLN A 40 -1.186 -5.869 -3.193 1.00 0.00 O ATOM 630 CB GLN A 40 -2.635 -8.115 -2.088 1.00 0.00 C ATOM 631 CG GLN A 40 -3.170 -9.537 -1.894 1.00 0.00 C ATOM 632 CD GLN A 40 -3.066 -10.340 -3.190 1.00 0.00 C ATOM 633 OE1 GLN A 40 -3.554 -9.907 -4.235 1.00 0.00 O ATOM 634 NE2 GLN A 40 -2.450 -11.489 -3.183 1.00 0.00 N ATOM 0 H GLN A 40 -0.744 -9.218 -0.864 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.161 -8.510 -3.631 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.678 -7.572 -1.144 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.266 -7.576 -2.795 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.608 -10.037 -1.105 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.209 -9.498 -1.568 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.046 -11.846 -2.317 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.372 -12.031 -4.044 1.00 0.00 H new ATOM 643 N SER A 41 0.467 -6.531 -1.827 1.00 0.00 N ATOM 644 CA SER A 41 1.054 -5.205 -1.686 1.00 0.00 C ATOM 645 C SER A 41 1.031 -4.420 -2.992 1.00 0.00 C ATOM 646 O SER A 41 0.681 -3.248 -2.984 1.00 0.00 O ATOM 647 CB SER A 41 2.506 -5.364 -1.194 1.00 0.00 C ATOM 648 OG SER A 41 3.361 -4.426 -1.843 1.00 0.00 O ATOM 0 H SER A 41 0.962 -7.265 -1.320 1.00 0.00 H new ATOM 0 HA SER A 41 0.460 -4.641 -0.967 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.548 -5.217 -0.115 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.854 -6.378 -1.391 1.00 0.00 H new ATOM 0 HG SER A 41 4.290 -4.730 -1.776 1.00 0.00 H new ATOM 654 N ALA A 42 1.361 -5.067 -4.100 1.00 0.00 N ATOM 655 CA ALA A 42 1.350 -4.398 -5.390 1.00 0.00 C ATOM 656 C ALA A 42 -0.067 -3.977 -5.774 1.00 0.00 C ATOM 657 O ALA A 42 -0.274 -2.926 -6.376 1.00 0.00 O ATOM 658 CB ALA A 42 1.916 -5.331 -6.452 1.00 0.00 C ATOM 0 H ALA A 42 1.638 -6.048 -4.131 1.00 0.00 H new ATOM 0 HA ALA A 42 1.967 -3.502 -5.321 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.908 -4.829 -7.419 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.940 -5.600 -6.192 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.306 -6.233 -6.506 1.00 0.00 H new ATOM 664 N ASN A 43 -1.035 -4.808 -5.401 1.00 0.00 N ATOM 665 CA ASN A 43 -2.432 -4.540 -5.666 1.00 0.00 C ATOM 666 C ASN A 43 -2.915 -3.408 -4.770 1.00 0.00 C ATOM 667 O ASN A 43 -3.659 -2.537 -5.183 1.00 0.00 O ATOM 668 CB ASN A 43 -3.253 -5.799 -5.412 1.00 0.00 C ATOM 669 CG ASN A 43 -4.612 -5.723 -6.108 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.075 -4.643 -6.482 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.277 -6.822 -6.308 1.00 0.00 N ATOM 0 H ASN A 43 -0.866 -5.684 -4.907 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.554 -4.243 -6.708 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.706 -6.671 -5.770 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.398 -5.932 -4.340 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.183 -6.792 -6.775 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.892 -7.714 -5.998 1.00 0.00 H new ATOM 678 N LEU A 44 -2.443 -3.448 -3.534 1.00 0.00 N ATOM 679 CA LEU A 44 -2.755 -2.455 -2.527 1.00 0.00 C ATOM 680 C LEU A 44 -2.164 -1.165 -3.000 1.00 0.00 C ATOM 681 O LEU A 44 -2.778 -0.109 -2.911 1.00 0.00 O ATOM 682 CB LEU A 44 -2.180 -2.942 -1.188 1.00 0.00 C ATOM 683 CG LEU A 44 -2.665 -4.389 -1.000 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.247 -4.984 0.319 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.164 -4.431 -1.117 1.00 0.00 C ATOM 0 H LEU A 44 -1.822 -4.185 -3.200 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.824 -2.303 -2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.091 -2.897 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.520 -2.310 -0.368 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.198 -4.988 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.619 -6.006 0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.159 -4.989 0.388 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.659 -4.389 1.134 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.511 -5.456 -0.984 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.607 -3.796 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.462 -4.072 -2.102 1.00 0.00 H new ATOM 697 N LEU A 45 -0.998 -1.316 -3.604 1.00 0.00 N ATOM 698 CA LEU A 45 -0.304 -0.222 -4.235 1.00 0.00 C ATOM 699 C LEU A 45 -1.176 0.295 -5.353 1.00 0.00 C ATOM 700 O LEU A 45 -1.338 1.490 -5.545 1.00 0.00 O ATOM 701 CB LEU A 45 0.970 -0.748 -4.904 1.00 0.00 C ATOM 702 CG LEU A 45 2.235 -0.243 -4.264 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.166 1.277 -4.040 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.385 -1.045 -2.982 1.00 0.00 C ATOM 0 H LEU A 45 -0.509 -2.209 -3.667 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.075 0.542 -3.492 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.965 -1.837 -4.871 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.964 -0.461 -5.955 1.00 0.00 H new ATOM 0 HG LEU A 45 3.114 -0.383 -4.894 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.091 1.619 -3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.032 1.780 -4.998 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.325 1.511 -3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.289 -0.731 -2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.519 -0.875 -2.343 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.455 -2.106 -3.223 1.00 0.00 H new ATOM 716 N ALA A 46 -1.713 -0.673 -6.098 1.00 0.00 N ATOM 717 CA ALA A 46 -2.561 -0.405 -7.247 1.00 0.00 C ATOM 718 C ALA A 46 -3.791 0.348 -6.814 1.00 0.00 C ATOM 719 O ALA A 46 -4.159 1.366 -7.390 1.00 0.00 O ATOM 720 CB ALA A 46 -2.994 -1.735 -7.867 1.00 0.00 C ATOM 0 H ALA A 46 -1.568 -1.666 -5.916 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.006 0.191 -7.971 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.631 -1.544 -8.730 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.113 -2.293 -8.183 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.547 -2.317 -7.130 1.00 0.00 H new ATOM 726 N GLU A 47 -4.386 -0.162 -5.756 1.00 0.00 N ATOM 727 CA GLU A 47 -5.545 0.424 -5.166 1.00 0.00 C ATOM 728 C GLU A 47 -5.182 1.786 -4.620 1.00 0.00 C ATOM 729 O GLU A 47 -5.988 2.713 -4.601 1.00 0.00 O ATOM 730 CB GLU A 47 -5.980 -0.485 -4.042 1.00 0.00 C ATOM 731 CG GLU A 47 -6.635 -1.771 -4.584 1.00 0.00 C ATOM 732 CD GLU A 47 -7.784 -1.443 -5.543 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.662 -0.686 -5.159 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.766 -1.953 -6.652 1.00 0.00 O ATOM 0 H GLU A 47 -4.064 -1.007 -5.284 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.348 0.542 -5.893 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.118 -0.744 -3.427 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.685 0.041 -3.398 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.888 -2.374 -5.100 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.010 -2.370 -3.754 1.00 0.00 H new ATOM 741 N ALA A 48 -3.935 1.882 -4.193 1.00 0.00 N ATOM 742 CA ALA A 48 -3.406 3.113 -3.665 1.00 0.00 C ATOM 743 C ALA A 48 -3.294 4.128 -4.779 1.00 0.00 C ATOM 744 O ALA A 48 -3.691 5.278 -4.619 1.00 0.00 O ATOM 745 CB ALA A 48 -2.029 2.871 -3.069 1.00 0.00 C ATOM 0 H ALA A 48 -3.269 1.109 -4.205 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.074 3.486 -2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.635 3.806 -2.672 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.104 2.138 -2.265 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.359 2.494 -3.842 1.00 0.00 H new ATOM 751 N LYS A 49 -2.780 3.670 -5.926 1.00 0.00 N ATOM 752 CA LYS A 49 -2.645 4.530 -7.089 1.00 0.00 C ATOM 753 C LYS A 49 -4.031 4.995 -7.460 1.00 0.00 C ATOM 754 O LYS A 49 -4.246 6.141 -7.820 1.00 0.00 O ATOM 755 CB LYS A 49 -2.079 3.758 -8.297 1.00 0.00 C ATOM 756 CG LYS A 49 -0.735 3.069 -7.996 1.00 0.00 C ATOM 757 CD LYS A 49 0.133 3.921 -7.075 1.00 0.00 C ATOM 758 CE LYS A 49 1.519 3.284 -6.926 1.00 0.00 C ATOM 759 NZ LYS A 49 2.338 3.583 -8.135 1.00 0.00 N ATOM 0 H LYS A 49 -2.455 2.713 -6.066 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.970 5.352 -6.849 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.803 3.007 -8.613 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.949 4.446 -9.132 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.917 2.099 -7.533 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.203 2.882 -8.929 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.228 4.928 -7.480 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.341 4.014 -6.098 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.014 3.669 -6.035 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.423 2.206 -6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.851 2.727 -8.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.715 3.894 -8.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.019 4.337 -7.915 1.00 0.00 H new ATOM 773 N LYS A 50 -4.970 4.062 -7.332 1.00 0.00 N ATOM 774 CA LYS A 50 -6.366 4.328 -7.628 1.00 0.00 C ATOM 775 C LYS A 50 -6.927 5.362 -6.673 1.00 0.00 C ATOM 776 O LYS A 50 -7.658 6.264 -7.083 1.00 0.00 O ATOM 777 CB LYS A 50 -7.174 3.026 -7.547 1.00 0.00 C ATOM 778 CG LYS A 50 -6.853 2.155 -8.761 1.00 0.00 C ATOM 779 CD LYS A 50 -7.607 0.825 -8.659 1.00 0.00 C ATOM 780 CE LYS A 50 -6.950 -0.202 -9.584 1.00 0.00 C ATOM 781 NZ LYS A 50 -6.084 -1.110 -8.778 1.00 0.00 N ATOM 0 H LYS A 50 -4.782 3.108 -7.022 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.440 4.727 -8.640 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.933 2.492 -6.628 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.241 3.248 -7.516 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.135 2.674 -9.677 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.780 1.972 -8.815 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.595 0.465 -7.630 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.652 0.964 -8.936 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.713 -0.778 -10.107 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.356 0.305 -10.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.731 -1.879 -9.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.280 -0.573 -8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.637 -1.512 -7.994 1.00 0.00 H new ATOM 795 N LEU A 51 -6.564 5.235 -5.401 1.00 0.00 N ATOM 796 CA LEU A 51 -7.029 6.185 -4.397 1.00 0.00 C ATOM 797 C LEU A 51 -6.355 7.533 -4.591 1.00 0.00 C ATOM 798 O LEU A 51 -7.004 8.574 -4.515 1.00 0.00 O ATOM 799 CB LEU A 51 -6.804 5.649 -2.975 1.00 0.00 C ATOM 800 CG LEU A 51 -8.166 5.287 -2.339 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.105 6.509 -2.327 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.824 4.146 -3.139 1.00 0.00 C ATOM 0 H LEU A 51 -5.959 4.496 -5.045 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.103 6.319 -4.526 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.159 4.771 -3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.295 6.398 -2.369 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.993 4.968 -1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.057 6.232 -1.875 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.649 7.312 -1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.273 6.848 -3.349 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.784 3.893 -2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.980 4.467 -4.169 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.175 3.271 -3.126 1.00 0.00 H new ATOM 814 N ASN A 52 -5.053 7.502 -4.862 1.00 0.00 N ATOM 815 CA ASN A 52 -4.300 8.723 -5.096 1.00 0.00 C ATOM 816 C ASN A 52 -4.812 9.399 -6.364 1.00 0.00 C ATOM 817 O ASN A 52 -5.045 10.603 -6.384 1.00 0.00 O ATOM 818 CB ASN A 52 -2.810 8.379 -5.198 1.00 0.00 C ATOM 819 CG ASN A 52 -2.232 8.671 -6.583 1.00 0.00 C ATOM 820 OD1 ASN A 52 -2.034 7.758 -7.382 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.945 9.893 -6.906 1.00 0.00 N ATOM 0 H ASN A 52 -4.502 6.646 -4.924 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.433 9.420 -4.269 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.258 8.948 -4.451 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.668 7.324 -4.964 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.554 10.099 -7.825 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.110 10.649 -6.241 1.00 0.00 H new ATOM 828 N ASP A 53 -5.002 8.590 -7.405 1.00 0.00 N ATOM 829 CA ASP A 53 -5.514 9.080 -8.676 1.00 0.00 C ATOM 830 C ASP A 53 -6.887 9.688 -8.457 1.00 0.00 C ATOM 831 O ASP A 53 -7.230 10.723 -9.030 1.00 0.00 O ATOM 832 CB ASP A 53 -5.591 7.925 -9.695 1.00 0.00 C ATOM 833 CG ASP A 53 -4.190 7.494 -10.165 1.00 0.00 C ATOM 834 OD1 ASP A 53 -3.243 8.245 -9.974 1.00 0.00 O ATOM 835 OD2 ASP A 53 -4.087 6.406 -10.706 1.00 0.00 O ATOM 0 H ASP A 53 -4.807 7.589 -7.389 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.843 9.842 -9.073 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.103 7.074 -9.245 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.185 8.236 -10.555 1.00 0.00 H new ATOM 840 N ALA A 54 -7.647 9.036 -7.590 1.00 0.00 N ATOM 841 CA ALA A 54 -8.976 9.493 -7.231 1.00 0.00 C ATOM 842 C ALA A 54 -8.878 10.778 -6.412 1.00 0.00 C ATOM 843 O ALA A 54 -9.727 11.664 -6.532 1.00 0.00 O ATOM 844 CB ALA A 54 -9.699 8.413 -6.423 1.00 0.00 C ATOM 0 H ALA A 54 -7.359 8.179 -7.118 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.542 9.693 -8.141 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.696 8.764 -6.157 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.781 7.505 -7.021 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.135 8.200 -5.515 1.00 0.00 H new ATOM 850 N GLN A 55 -7.824 10.873 -5.590 1.00 0.00 N ATOM 851 CA GLN A 55 -7.608 12.059 -4.761 1.00 0.00 C ATOM 852 C GLN A 55 -6.779 13.099 -5.512 1.00 0.00 C ATOM 853 O GLN A 55 -6.467 14.166 -4.978 1.00 0.00 O ATOM 854 CB GLN A 55 -6.922 11.659 -3.446 1.00 0.00 C ATOM 855 CG GLN A 55 -8.002 11.337 -2.404 1.00 0.00 C ATOM 856 CD GLN A 55 -7.414 11.357 -1.000 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.819 12.163 -0.164 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.476 10.517 -0.693 1.00 0.00 N ATOM 0 H GLN A 55 -7.115 10.148 -5.484 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.574 12.507 -4.529 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.279 10.793 -3.604 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.284 12.469 -3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.812 12.063 -2.475 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.433 10.357 -2.610 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.142 9.849 -1.388 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.072 10.523 0.244 1.00 0.00 H new ATOM 867 N ALA A 56 -6.432 12.776 -6.757 1.00 0.00 N ATOM 868 CA ALA A 56 -5.639 13.675 -7.595 1.00 0.00 C ATOM 869 C ALA A 56 -6.480 14.835 -8.109 1.00 0.00 C ATOM 870 O ALA A 56 -7.712 14.793 -8.069 1.00 0.00 O ATOM 871 CB ALA A 56 -5.031 12.905 -8.773 1.00 0.00 C ATOM 0 H ALA A 56 -6.688 11.898 -7.208 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.836 14.083 -6.982 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.443 13.586 -9.388 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.387 12.111 -8.395 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.829 12.470 -9.374 1.00 0.00 H new