USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 473 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 28 TYR OH : rot 75:sc= 0.212 USER MOD Set 1.2: A 68 HIS : no HE2:sc= 0.129 X(o=0.34,f=-0.002) USER MOD Set 2.1: A 36 SER OG : rot -75:sc= 0.649 USER MOD Set 2.2: A 37 ASN :FLIP amide:sc= -0.842 F(o=-3.2,f=-0.19) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.212 X(o=-0.21,f=-0.045) USER MOD Single : A 30 ASN : amide:sc= 0.354 K(o=0.35,f=-5.2!) USER MOD Single : A 31 THR OG1 : rot -61:sc= 0.558 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 86:sc= 0.839 USER MOD Single : A 60 GLN :FLIP amide:sc= -1.72! F(o=-3.6,f=-1.7!) USER MOD Single : A 62 HIS : no HE2:sc= -10.5! C(o=-10!,f=-15!) USER MOD Single : A 64 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.207) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.196 -9.226 -5.966 1.00 0.00 N ATOM 177 CA CYS A 12 0.733 -9.576 -7.036 1.00 0.00 C ATOM 178 C CYS A 12 1.819 -10.516 -6.526 1.00 0.00 C ATOM 179 O CYS A 12 2.105 -10.568 -5.331 1.00 0.00 O ATOM 180 CB CYS A 12 1.409 -8.315 -7.574 1.00 0.00 C ATOM 181 SG CYS A 12 0.177 -7.257 -8.382 1.00 0.00 S ATOM 0 HA CYS A 12 0.163 -10.069 -7.823 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.890 -7.773 -6.760 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.192 -8.585 -8.283 1.00 0.00 H new ATOM 186 N PHE A 13 2.438 -11.240 -7.454 1.00 0.00 N ATOM 187 CA PHE A 13 3.515 -12.156 -7.096 1.00 0.00 C ATOM 188 C PHE A 13 4.783 -11.357 -6.836 1.00 0.00 C ATOM 189 O PHE A 13 5.537 -11.633 -5.903 1.00 0.00 O ATOM 190 CB PHE A 13 3.777 -13.155 -8.224 1.00 0.00 C ATOM 191 CG PHE A 13 2.943 -14.394 -8.006 1.00 0.00 C ATOM 192 CD1 PHE A 13 1.556 -14.348 -8.198 1.00 0.00 C ATOM 193 CD2 PHE A 13 3.556 -15.589 -7.612 1.00 0.00 C ATOM 194 CE1 PHE A 13 0.783 -15.498 -7.995 1.00 0.00 C ATOM 195 CE2 PHE A 13 2.782 -16.739 -7.410 1.00 0.00 C ATOM 196 CZ PHE A 13 1.396 -16.694 -7.603 1.00 0.00 C ATOM 0 H PHE A 13 2.215 -11.211 -8.449 1.00 0.00 H new ATOM 0 HA PHE A 13 3.222 -12.706 -6.202 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.533 -12.705 -9.186 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.835 -13.417 -8.253 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.083 -13.426 -8.502 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.625 -15.624 -7.464 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.286 -15.462 -8.141 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.255 -17.661 -7.105 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.800 -17.582 -7.450 1.00 0.00 H new ATOM 206 N SER A 14 4.998 -10.350 -7.678 1.00 0.00 N ATOM 207 CA SER A 14 6.164 -9.488 -7.547 1.00 0.00 C ATOM 208 C SER A 14 5.725 -8.097 -7.101 1.00 0.00 C ATOM 209 O SER A 14 4.623 -7.649 -7.421 1.00 0.00 O ATOM 210 CB SER A 14 6.902 -9.375 -8.880 1.00 0.00 C ATOM 211 OG SER A 14 8.294 -9.225 -8.636 1.00 0.00 O ATOM 0 H SER A 14 4.381 -10.113 -8.455 1.00 0.00 H new ATOM 0 HA SER A 14 6.834 -9.924 -6.806 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.721 -10.263 -9.485 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.526 -8.522 -9.445 1.00 0.00 H new ATOM 0 HG SER A 14 8.770 -9.154 -9.490 1.00 0.00 H new ATOM 217 N PHE A 15 6.587 -7.421 -6.348 1.00 0.00 N ATOM 218 CA PHE A 15 6.259 -6.086 -5.857 1.00 0.00 C ATOM 219 C PHE A 15 7.271 -5.056 -6.346 1.00 0.00 C ATOM 220 O PHE A 15 8.157 -5.361 -7.146 1.00 0.00 O ATOM 221 CB PHE A 15 6.236 -6.086 -4.325 1.00 0.00 C ATOM 222 CG PHE A 15 5.154 -7.024 -3.824 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.879 -7.017 -4.410 1.00 0.00 C ATOM 224 CD2 PHE A 15 5.430 -7.900 -2.769 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.886 -7.885 -3.941 1.00 0.00 C ATOM 226 CE2 PHE A 15 4.437 -8.768 -2.300 1.00 0.00 C ATOM 227 CZ PHE A 15 3.165 -8.761 -2.886 1.00 0.00 C ATOM 0 H PHE A 15 7.504 -7.768 -6.068 1.00 0.00 H new ATOM 0 HA PHE A 15 5.276 -5.817 -6.243 1.00 0.00 H new ATOM 0 HB2 PHE A 15 7.206 -6.397 -3.938 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.054 -5.077 -3.955 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.664 -6.341 -5.224 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.410 -7.907 -2.316 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.905 -7.879 -4.393 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.652 -9.444 -1.485 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.400 -9.431 -2.524 1.00 0.00 H new ATOM 237 N ALA A 16 7.124 -3.824 -5.857 1.00 0.00 N ATOM 238 CA ALA A 16 8.020 -2.738 -6.247 1.00 0.00 C ATOM 239 C ALA A 16 9.176 -2.601 -5.253 1.00 0.00 C ATOM 240 O ALA A 16 9.589 -1.493 -4.908 1.00 0.00 O ATOM 241 CB ALA A 16 7.249 -1.415 -6.298 1.00 0.00 C ATOM 0 H ALA A 16 6.397 -3.555 -5.194 1.00 0.00 H new ATOM 0 HA ALA A 16 8.423 -2.972 -7.232 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.925 -0.611 -6.590 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.442 -1.492 -7.026 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.831 -1.199 -5.315 1.00 0.00 H new ATOM 247 N GLU A 17 9.702 -3.736 -4.800 1.00 0.00 N ATOM 248 CA GLU A 17 10.810 -3.719 -3.849 1.00 0.00 C ATOM 249 C GLU A 17 12.147 -3.917 -4.565 1.00 0.00 C ATOM 250 O GLU A 17 13.102 -4.440 -3.993 1.00 0.00 O ATOM 251 CB GLU A 17 10.629 -4.818 -2.797 1.00 0.00 C ATOM 252 CG GLU A 17 10.617 -6.203 -3.466 1.00 0.00 C ATOM 253 CD GLU A 17 9.458 -7.033 -2.921 1.00 0.00 C ATOM 254 OE1 GLU A 17 9.128 -6.865 -1.758 1.00 0.00 O ATOM 255 OE2 GLU A 17 8.918 -7.827 -3.675 1.00 0.00 O ATOM 0 H GLU A 17 9.385 -4.667 -5.071 1.00 0.00 H new ATOM 0 HA GLU A 17 10.813 -2.746 -3.358 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.436 -4.767 -2.066 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.697 -4.661 -2.254 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.521 -6.094 -4.546 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.561 -6.715 -3.280 1.00 0.00 H new ATOM 262 N GLN A 18 12.201 -3.492 -5.823 1.00 0.00 N ATOM 263 CA GLN A 18 13.422 -3.627 -6.610 1.00 0.00 C ATOM 264 C GLN A 18 14.286 -2.375 -6.470 1.00 0.00 C ATOM 265 O GLN A 18 15.277 -2.369 -5.739 1.00 0.00 O ATOM 266 CB GLN A 18 13.087 -3.854 -8.088 1.00 0.00 C ATOM 267 CG GLN A 18 12.575 -5.282 -8.283 1.00 0.00 C ATOM 268 CD GLN A 18 11.653 -5.332 -9.496 1.00 0.00 C ATOM 269 OE1 GLN A 18 11.854 -6.139 -10.403 1.00 0.00 O ATOM 270 NE2 GLN A 18 10.644 -4.508 -9.566 1.00 0.00 N ATOM 0 H GLN A 18 11.422 -3.055 -6.316 1.00 0.00 H new ATOM 0 HA GLN A 18 13.974 -4.488 -6.234 1.00 0.00 H new ATOM 0 HB2 GLN A 18 12.333 -3.138 -8.415 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.972 -3.687 -8.702 1.00 0.00 H new ATOM 0 HG2 GLN A 18 13.414 -5.964 -8.422 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.040 -5.612 -7.393 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.478 -3.840 -8.814 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.021 -4.532 -10.373 1.00 0.00 H new ATOM 279 N GLU A 19 13.900 -1.315 -7.175 1.00 0.00 N ATOM 280 CA GLU A 19 14.646 -0.060 -7.121 1.00 0.00 C ATOM 281 C GLU A 19 13.966 1.008 -7.980 1.00 0.00 C ATOM 282 O GLU A 19 14.605 1.675 -8.795 1.00 0.00 O ATOM 283 CB GLU A 19 16.082 -0.269 -7.617 1.00 0.00 C ATOM 284 CG GLU A 19 16.954 0.905 -7.165 1.00 0.00 C ATOM 285 CD GLU A 19 18.280 0.872 -7.916 1.00 0.00 C ATOM 286 OE1 GLU A 19 18.292 1.248 -9.077 1.00 0.00 O ATOM 287 OE2 GLU A 19 19.266 0.472 -7.319 1.00 0.00 O ATOM 0 H GLU A 19 13.083 -1.298 -7.785 1.00 0.00 H new ATOM 0 HA GLU A 19 14.667 0.274 -6.084 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.481 -1.204 -7.225 1.00 0.00 H new ATOM 0 HB3 GLU A 19 16.095 -0.348 -8.704 1.00 0.00 H new ATOM 0 HG2 GLU A 19 16.440 1.847 -7.354 1.00 0.00 H new ATOM 0 HG3 GLU A 19 17.131 0.848 -6.091 1.00 0.00 H new ATOM 294 N ILE A 20 12.659 1.167 -7.787 1.00 0.00 N ATOM 295 CA ILE A 20 11.910 2.163 -8.549 1.00 0.00 C ATOM 296 C ILE A 20 11.694 3.429 -7.700 1.00 0.00 C ATOM 297 O ILE A 20 11.180 3.346 -6.585 1.00 0.00 O ATOM 298 CB ILE A 20 10.552 1.603 -8.999 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.738 1.127 -7.786 1.00 0.00 C ATOM 300 CG2 ILE A 20 10.790 0.425 -9.949 1.00 0.00 C ATOM 301 CD1 ILE A 20 8.367 0.622 -8.247 1.00 0.00 C ATOM 0 H ILE A 20 12.104 0.629 -7.121 1.00 0.00 H new ATOM 0 HA ILE A 20 12.491 2.418 -9.435 1.00 0.00 H new ATOM 0 HB ILE A 20 9.992 2.388 -9.507 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.273 0.332 -7.267 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.615 1.945 -7.076 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.832 0.020 -10.274 1.00 0.00 H new ATOM 0 HG22 ILE A 20 11.353 0.766 -10.818 1.00 0.00 H new ATOM 0 HG23 ILE A 20 11.355 -0.351 -9.432 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.794 0.286 -7.383 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.831 1.429 -8.746 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.499 -0.209 -8.940 1.00 0.00 H new ATOM 313 N PRO A 21 12.090 4.619 -8.193 1.00 0.00 N ATOM 314 CA PRO A 21 11.920 5.865 -7.431 1.00 0.00 C ATOM 315 C PRO A 21 10.577 6.538 -7.702 1.00 0.00 C ATOM 316 O PRO A 21 9.694 5.962 -8.338 1.00 0.00 O ATOM 317 CB PRO A 21 13.056 6.722 -7.972 1.00 0.00 C ATOM 318 CG PRO A 21 13.390 6.195 -9.366 1.00 0.00 C ATOM 319 CD PRO A 21 12.732 4.818 -9.512 1.00 0.00 C ATOM 0 HA PRO A 21 11.938 5.705 -6.353 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.760 7.770 -8.017 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.927 6.664 -7.319 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.022 6.878 -10.132 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.469 6.119 -9.498 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.004 4.802 -10.323 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.465 4.040 -9.726 1.00 0.00 H new ATOM 327 N LEU A 22 10.444 7.774 -7.229 1.00 0.00 N ATOM 328 CA LEU A 22 9.212 8.531 -7.443 1.00 0.00 C ATOM 329 C LEU A 22 9.058 8.900 -8.919 1.00 0.00 C ATOM 330 O LEU A 22 7.958 9.177 -9.387 1.00 0.00 O ATOM 331 CB LEU A 22 9.208 9.811 -6.603 1.00 0.00 C ATOM 332 CG LEU A 22 8.788 9.637 -5.139 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.354 9.112 -5.080 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.719 8.646 -4.445 1.00 0.00 C ATOM 0 H LEU A 22 11.163 8.269 -6.701 1.00 0.00 H new ATOM 0 HA LEU A 22 8.377 7.900 -7.138 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.208 10.244 -6.627 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.538 10.531 -7.072 1.00 0.00 H new ATOM 0 HG LEU A 22 8.848 10.601 -4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.054 8.988 -4.039 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.686 9.822 -5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.297 8.151 -5.591 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.414 8.528 -3.405 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.666 7.682 -4.951 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.742 9.020 -4.483 1.00 0.00 H new ATOM 346 N ARG A 23 10.166 8.893 -9.656 1.00 0.00 N ATOM 347 CA ARG A 23 10.115 9.215 -11.079 1.00 0.00 C ATOM 348 C ARG A 23 9.268 8.187 -11.837 1.00 0.00 C ATOM 349 O ARG A 23 8.825 8.441 -12.958 1.00 0.00 O ATOM 350 CB ARG A 23 11.525 9.234 -11.673 1.00 0.00 C ATOM 351 CG ARG A 23 12.134 10.627 -11.503 1.00 0.00 C ATOM 352 CD ARG A 23 13.349 10.768 -12.421 1.00 0.00 C ATOM 353 NE ARG A 23 14.575 10.378 -11.720 1.00 0.00 N ATOM 354 CZ ARG A 23 15.751 10.260 -12.353 1.00 0.00 C ATOM 355 NH1 ARG A 23 15.858 10.492 -13.640 1.00 0.00 N ATOM 356 NH2 ARG A 23 16.811 9.910 -11.676 1.00 0.00 N ATOM 0 H ARG A 23 11.095 8.672 -9.299 1.00 0.00 H new ATOM 0 HA ARG A 23 9.662 10.201 -11.182 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.149 8.490 -11.178 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.489 8.968 -12.729 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.394 11.391 -11.742 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.429 10.782 -10.465 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.217 10.146 -13.306 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.433 11.799 -12.766 1.00 0.00 H new ATOM 0 HE ARG A 23 14.532 10.190 -10.718 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.037 10.768 -14.178 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.762 10.396 -14.102 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.740 9.729 -10.675 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.710 9.817 -12.148 1.00 0.00 H new ATOM 370 N ALA A 24 9.051 7.020 -11.221 1.00 0.00 N ATOM 371 CA ALA A 24 8.262 5.967 -11.857 1.00 0.00 C ATOM 372 C ALA A 24 6.894 5.827 -11.183 1.00 0.00 C ATOM 373 O ALA A 24 5.917 5.421 -11.813 1.00 0.00 O ATOM 374 CB ALA A 24 9.001 4.628 -11.770 1.00 0.00 C ATOM 0 H ALA A 24 9.407 6.785 -10.294 1.00 0.00 H new ATOM 0 HA ALA A 24 8.117 6.242 -12.902 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.404 3.851 -12.247 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.962 4.709 -12.277 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.164 4.369 -10.724 1.00 0.00 H new ATOM 380 N ILE A 25 6.837 6.163 -9.896 1.00 0.00 N ATOM 381 CA ILE A 25 5.588 6.068 -9.141 1.00 0.00 C ATOM 382 C ILE A 25 4.967 7.456 -8.979 1.00 0.00 C ATOM 383 O ILE A 25 5.644 8.470 -9.112 1.00 0.00 O ATOM 384 CB ILE A 25 5.844 5.454 -7.760 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.674 4.168 -7.912 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.509 5.118 -7.096 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.008 3.589 -6.531 1.00 0.00 C ATOM 0 H ILE A 25 7.634 6.501 -9.357 1.00 0.00 H new ATOM 0 HA ILE A 25 4.899 5.427 -9.691 1.00 0.00 H new ATOM 0 HB ILE A 25 6.390 6.168 -7.144 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.119 3.435 -8.498 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.593 4.382 -8.457 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.691 4.681 -6.114 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.919 6.028 -6.985 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.964 4.405 -7.715 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.596 2.679 -6.651 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.581 4.319 -5.959 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.084 3.357 -6.000 1.00 0.00 H new ATOM 399 N LEU A 26 3.667 7.492 -8.714 1.00 0.00 N ATOM 400 CA LEU A 26 2.973 8.772 -8.564 1.00 0.00 C ATOM 401 C LEU A 26 2.197 8.853 -7.251 1.00 0.00 C ATOM 402 O LEU A 26 2.178 9.891 -6.592 1.00 0.00 O ATOM 403 CB LEU A 26 1.998 8.981 -9.722 1.00 0.00 C ATOM 404 CG LEU A 26 2.653 9.258 -11.078 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.571 9.569 -12.111 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.597 10.457 -10.956 1.00 0.00 C ATOM 0 H LEU A 26 3.078 6.667 -8.600 1.00 0.00 H new ATOM 0 HA LEU A 26 3.736 9.550 -8.563 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.370 8.095 -9.813 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.339 9.814 -9.477 1.00 0.00 H new ATOM 0 HG LEU A 26 3.218 8.381 -11.393 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.036 9.766 -13.077 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.897 8.717 -12.200 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.007 10.446 -11.794 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.063 10.653 -11.922 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.032 11.334 -10.641 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.369 10.238 -10.219 1.00 0.00 H new ATOM 418 N CYS A 27 1.541 7.758 -6.891 1.00 0.00 N ATOM 419 CA CYS A 27 0.744 7.728 -5.665 1.00 0.00 C ATOM 420 C CYS A 27 0.657 6.289 -5.143 1.00 0.00 C ATOM 421 O CYS A 27 0.827 5.334 -5.897 1.00 0.00 O ATOM 422 CB CYS A 27 -0.668 8.290 -5.974 1.00 0.00 C ATOM 423 SG CYS A 27 -1.850 7.966 -4.641 1.00 0.00 S ATOM 0 H CYS A 27 1.542 6.887 -7.421 1.00 0.00 H new ATOM 0 HA CYS A 27 1.211 8.342 -4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.599 9.365 -6.141 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.038 7.847 -6.899 1.00 0.00 H new ATOM 428 N TYR A 28 0.372 6.141 -3.845 1.00 0.00 N ATOM 429 CA TYR A 28 0.248 4.810 -3.261 1.00 0.00 C ATOM 430 C TYR A 28 -1.094 4.651 -2.539 1.00 0.00 C ATOM 431 O TYR A 28 -1.709 5.627 -2.109 1.00 0.00 O ATOM 432 CB TYR A 28 1.444 4.502 -2.329 1.00 0.00 C ATOM 433 CG TYR A 28 1.140 4.757 -0.861 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.588 5.978 -0.458 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.412 3.764 0.086 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.309 6.206 0.896 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.134 3.988 1.439 1.00 0.00 C ATOM 438 CZ TYR A 28 0.582 5.211 1.844 1.00 0.00 C ATOM 439 OH TYR A 28 0.306 5.434 3.178 1.00 0.00 O ATOM 0 H TYR A 28 0.226 6.912 -3.193 1.00 0.00 H new ATOM 0 HA TYR A 28 0.269 4.079 -4.069 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.737 3.460 -2.457 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.296 5.112 -2.628 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.377 6.744 -1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.838 2.822 -0.228 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.116 7.148 1.209 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.344 3.221 2.169 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.661 5.380 3.325 1.00 0.00 H new ATOM 449 N ARG A 29 -1.526 3.403 -2.411 1.00 0.00 N ATOM 450 CA ARG A 29 -2.788 3.105 -1.734 1.00 0.00 C ATOM 451 C ARG A 29 -2.836 1.638 -1.315 1.00 0.00 C ATOM 452 O ARG A 29 -2.522 0.743 -2.100 1.00 0.00 O ATOM 453 CB ARG A 29 -3.988 3.415 -2.640 1.00 0.00 C ATOM 454 CG ARG A 29 -3.754 2.839 -4.040 1.00 0.00 C ATOM 455 CD ARG A 29 -5.092 2.419 -4.655 1.00 0.00 C ATOM 456 NE ARG A 29 -4.947 1.168 -5.405 1.00 0.00 N ATOM 457 CZ ARG A 29 -5.855 0.771 -6.309 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.918 1.494 -6.570 1.00 0.00 N ATOM 459 NH2 ARG A 29 -5.676 -0.356 -6.943 1.00 0.00 N ATOM 0 H ARG A 29 -1.028 2.585 -2.763 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.845 3.737 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.896 2.991 -2.211 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.138 4.493 -2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.269 3.582 -4.673 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.083 1.982 -3.984 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.836 2.293 -3.868 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.457 3.205 -5.316 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.130 0.581 -5.234 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.067 2.377 -6.082 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.596 1.173 -7.261 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.852 -0.925 -6.749 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.360 -0.668 -7.632 1.00 0.00 H new ATOM 473 N ASN A 30 -3.228 1.403 -0.065 1.00 0.00 N ATOM 474 CA ASN A 30 -3.312 0.040 0.457 1.00 0.00 C ATOM 475 C ASN A 30 -4.481 -0.707 -0.178 1.00 0.00 C ATOM 476 O ASN A 30 -5.547 -0.136 -0.410 1.00 0.00 O ATOM 477 CB ASN A 30 -3.502 0.061 1.975 1.00 0.00 C ATOM 478 CG ASN A 30 -4.708 0.926 2.326 1.00 0.00 C ATOM 479 OD1 ASN A 30 -4.801 2.076 1.895 1.00 0.00 O ATOM 480 ND2 ASN A 30 -5.645 0.440 3.093 1.00 0.00 N ATOM 0 H ASN A 30 -3.490 2.130 0.600 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.381 -0.470 0.212 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.648 -0.953 2.348 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.607 0.453 2.459 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.454 1.012 3.335 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.569 -0.512 3.450 1.00 0.00 H new ATOM 487 N THR A 31 -4.272 -1.993 -0.457 1.00 0.00 N ATOM 488 CA THR A 31 -5.324 -2.804 -1.063 1.00 0.00 C ATOM 489 C THR A 31 -6.010 -3.669 -0.004 1.00 0.00 C ATOM 490 O THR A 31 -6.059 -4.896 -0.112 1.00 0.00 O ATOM 491 CB THR A 31 -4.743 -3.703 -2.168 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.784 -4.491 -2.726 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.661 -4.623 -1.588 1.00 0.00 C ATOM 0 H THR A 31 -3.399 -2.488 -0.276 1.00 0.00 H new ATOM 0 HA THR A 31 -6.060 -2.131 -1.503 1.00 0.00 H new ATOM 0 HB THR A 31 -4.297 -3.076 -2.941 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.175 -5.058 -2.029 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.258 -5.254 -2.380 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.860 -4.019 -1.162 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.096 -5.250 -0.810 1.00 0.00 H new ATOM 501 N SER A 32 -6.557 -3.004 1.019 1.00 0.00 N ATOM 502 CA SER A 32 -7.263 -3.695 2.106 1.00 0.00 C ATOM 503 C SER A 32 -6.448 -4.873 2.650 1.00 0.00 C ATOM 504 O SER A 32 -5.316 -5.112 2.230 1.00 0.00 O ATOM 505 CB SER A 32 -8.611 -4.216 1.606 1.00 0.00 C ATOM 506 OG SER A 32 -9.601 -3.212 1.794 1.00 0.00 O ATOM 0 H SER A 32 -6.525 -1.989 1.118 1.00 0.00 H new ATOM 0 HA SER A 32 -7.411 -2.974 2.910 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.542 -4.483 0.551 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.887 -5.121 2.146 1.00 0.00 H new ATOM 0 HG SER A 32 -10.466 -3.542 1.473 1.00 0.00 H new ATOM 512 N SER A 33 -7.045 -5.611 3.584 1.00 0.00 N ATOM 513 CA SER A 33 -6.375 -6.773 4.165 1.00 0.00 C ATOM 514 C SER A 33 -6.842 -8.062 3.479 1.00 0.00 C ATOM 515 O SER A 33 -6.750 -9.150 4.045 1.00 0.00 O ATOM 516 CB SER A 33 -6.673 -6.870 5.661 1.00 0.00 C ATOM 517 OG SER A 33 -5.765 -6.041 6.376 1.00 0.00 O ATOM 0 H SER A 33 -7.979 -5.429 3.951 1.00 0.00 H new ATOM 0 HA SER A 33 -5.302 -6.651 4.015 1.00 0.00 H new ATOM 0 HB2 SER A 33 -7.699 -6.561 5.860 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.581 -7.903 5.996 1.00 0.00 H new ATOM 0 HG SER A 33 -5.955 -6.100 7.336 1.00 0.00 H new ATOM 523 N ILE A 34 -7.350 -7.921 2.252 1.00 0.00 N ATOM 524 CA ILE A 34 -7.835 -9.068 1.488 1.00 0.00 C ATOM 525 C ILE A 34 -6.689 -10.015 1.149 1.00 0.00 C ATOM 526 O ILE A 34 -6.818 -11.235 1.247 1.00 0.00 O ATOM 527 CB ILE A 34 -8.505 -8.581 0.184 1.00 0.00 C ATOM 528 CG1 ILE A 34 -9.000 -9.772 -0.647 1.00 0.00 C ATOM 529 CG2 ILE A 34 -7.509 -7.776 -0.658 1.00 0.00 C ATOM 530 CD1 ILE A 34 -10.375 -10.206 -0.148 1.00 0.00 C ATOM 0 H ILE A 34 -7.435 -7.026 1.770 1.00 0.00 H new ATOM 0 HA ILE A 34 -8.563 -9.605 2.097 1.00 0.00 H new ATOM 0 HB ILE A 34 -9.351 -7.951 0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.054 -9.496 -1.700 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.296 -10.600 -0.570 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.995 -7.439 -1.574 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.168 -6.911 -0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.655 -8.404 -0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.726 -11.052 -0.739 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.306 -10.499 0.900 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -11.076 -9.378 -0.248 1.00 0.00 H new ATOM 542 N CYS A 35 -5.581 -9.437 0.720 1.00 0.00 N ATOM 543 CA CYS A 35 -4.420 -10.222 0.331 1.00 0.00 C ATOM 544 C CYS A 35 -3.922 -11.087 1.485 1.00 0.00 C ATOM 545 O CYS A 35 -3.694 -12.286 1.327 1.00 0.00 O ATOM 546 CB CYS A 35 -3.307 -9.288 -0.132 1.00 0.00 C ATOM 547 SG CYS A 35 -3.701 -8.661 -1.782 1.00 0.00 S ATOM 0 H CYS A 35 -5.459 -8.428 0.632 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.712 -10.884 -0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.197 -8.460 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.355 -9.819 -0.150 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.756 -7.862 -2.180 1.00 0.00 H new ATOM 552 N SER A 36 -3.758 -10.467 2.648 1.00 0.00 N ATOM 553 CA SER A 36 -3.289 -11.192 3.827 1.00 0.00 C ATOM 554 C SER A 36 -3.190 -10.255 5.025 1.00 0.00 C ATOM 555 O SER A 36 -3.983 -10.336 5.964 1.00 0.00 O ATOM 556 CB SER A 36 -1.915 -11.814 3.569 1.00 0.00 C ATOM 557 OG SER A 36 -1.391 -12.319 4.790 1.00 0.00 O ATOM 0 H SER A 36 -3.940 -9.475 2.801 1.00 0.00 H new ATOM 0 HA SER A 36 -4.009 -11.982 4.039 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.998 -12.617 2.836 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.239 -11.069 3.150 1.00 0.00 H new ATOM 0 HG SER A 36 -1.082 -11.574 5.346 1.00 0.00 H new ATOM 563 N ASN A 37 -2.202 -9.366 4.983 1.00 0.00 N ATOM 564 CA ASN A 37 -2.001 -8.414 6.071 1.00 0.00 C ATOM 565 C ASN A 37 -1.426 -7.107 5.535 1.00 0.00 C ATOM 566 O ASN A 37 -1.895 -6.021 5.874 1.00 0.00 O ATOM 567 CB ASN A 37 -1.040 -8.989 7.115 1.00 0.00 C ATOM 568 CG ASN A 37 -1.539 -10.357 7.569 1.00 0.00 C ATOM 569 OD1 ASN A 37 -0.880 -11.427 7.218 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 -2.553 -10.457 8.259 1.00 0.00 N flip ATOM 0 H ASN A 37 -1.534 -9.285 4.216 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.969 -8.223 6.534 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.039 -9.077 6.693 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.968 -8.315 7.969 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -3.068 -9.620 8.533 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.879 -11.377 8.557 1.00 0.00 H new ATOM 577 N GLU A 38 -0.403 -7.225 4.692 1.00 0.00 N ATOM 578 CA GLU A 38 0.233 -6.046 4.114 1.00 0.00 C ATOM 579 C GLU A 38 -0.005 -5.989 2.606 1.00 0.00 C ATOM 580 O GLU A 38 0.881 -6.297 1.809 1.00 0.00 O ATOM 581 CB GLU A 38 1.739 -6.063 4.388 1.00 0.00 C ATOM 582 CG GLU A 38 2.015 -5.470 5.771 1.00 0.00 C ATOM 583 CD GLU A 38 3.496 -5.132 5.894 1.00 0.00 C ATOM 584 OE1 GLU A 38 4.304 -6.030 5.724 1.00 0.00 O ATOM 585 OE2 GLU A 38 3.801 -3.980 6.156 1.00 0.00 O ATOM 0 H GLU A 38 -0.001 -8.115 4.397 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.209 -5.165 4.578 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.117 -7.084 4.337 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.264 -5.490 3.624 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.413 -4.574 5.921 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.728 -6.180 6.547 1.00 0.00 H new ATOM 592 N GLY A 39 -1.212 -5.582 2.226 1.00 0.00 N ATOM 593 CA GLY A 39 -1.560 -5.474 0.810 1.00 0.00 C ATOM 594 C GLY A 39 -1.473 -4.019 0.362 1.00 0.00 C ATOM 595 O GLY A 39 -2.312 -3.195 0.723 1.00 0.00 O ATOM 0 H GLY A 39 -1.960 -5.324 2.870 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.885 -6.088 0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.568 -5.855 0.645 1.00 0.00 H new ATOM 599 N LEU A 40 -0.435 -3.703 -0.410 1.00 0.00 N ATOM 600 CA LEU A 40 -0.244 -2.329 -0.876 1.00 0.00 C ATOM 601 C LEU A 40 -0.170 -2.259 -2.398 1.00 0.00 C ATOM 602 O LEU A 40 0.187 -3.225 -3.071 1.00 0.00 O ATOM 603 CB LEU A 40 1.038 -1.744 -0.283 1.00 0.00 C ATOM 604 CG LEU A 40 1.394 -0.328 -0.738 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.318 0.644 -0.262 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.738 0.077 -0.132 1.00 0.00 C ATOM 0 H LEU A 40 0.275 -4.365 -0.722 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.105 -1.748 -0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.947 -1.745 0.803 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.867 -2.406 -0.534 1.00 0.00 H new ATOM 0 HG LEU A 40 1.458 -0.302 -1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.571 1.654 -0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.644 0.357 -0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.258 0.616 0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.994 1.086 -0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.669 0.051 0.956 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.511 -0.617 -0.464 1.00 0.00 H new ATOM 618 N ILE A 41 -0.514 -1.085 -2.921 1.00 0.00 N ATOM 619 CA ILE A 41 -0.493 -0.846 -4.359 1.00 0.00 C ATOM 620 C ILE A 41 -0.059 0.597 -4.623 1.00 0.00 C ATOM 621 O ILE A 41 -0.127 1.453 -3.740 1.00 0.00 O ATOM 622 CB ILE A 41 -1.889 -1.104 -4.957 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.214 -2.597 -4.828 1.00 0.00 C ATOM 624 CG2 ILE A 41 -1.927 -0.700 -6.439 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.633 -2.869 -5.331 1.00 0.00 C ATOM 0 H ILE A 41 -0.812 -0.282 -2.367 1.00 0.00 H new ATOM 0 HA ILE A 41 0.215 -1.526 -4.832 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.624 -0.508 -4.417 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.497 -3.185 -5.402 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.122 -2.909 -3.788 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.922 -0.890 -6.843 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.694 0.361 -6.533 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.193 -1.284 -6.994 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.855 -3.932 -5.236 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.345 -2.295 -4.739 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.711 -2.575 -6.378 1.00 0.00 H new ATOM 637 N PHE A 42 0.391 0.855 -5.847 1.00 0.00 N ATOM 638 CA PHE A 42 0.838 2.192 -6.213 1.00 0.00 C ATOM 639 C PHE A 42 0.259 2.614 -7.560 1.00 0.00 C ATOM 640 O PHE A 42 -0.465 1.863 -8.213 1.00 0.00 O ATOM 641 CB PHE A 42 2.361 2.246 -6.316 1.00 0.00 C ATOM 642 CG PHE A 42 2.988 2.269 -4.943 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.100 1.089 -4.200 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.491 3.469 -4.427 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.713 1.112 -2.944 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.100 3.491 -3.170 1.00 0.00 C ATOM 647 CZ PHE A 42 4.213 2.314 -2.431 1.00 0.00 C ATOM 0 H PHE A 42 0.455 0.164 -6.594 1.00 0.00 H new ATOM 0 HA PHE A 42 0.491 2.869 -5.432 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.724 1.382 -6.872 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.662 3.133 -6.873 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.713 0.162 -4.596 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.408 4.380 -5.002 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.801 0.202 -2.369 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.483 4.419 -2.771 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.687 2.330 -1.461 1.00 0.00 H new ATOM 657 N LYS A 43 0.610 3.831 -7.966 1.00 0.00 N ATOM 658 CA LYS A 43 0.154 4.380 -9.240 1.00 0.00 C ATOM 659 C LYS A 43 1.347 4.928 -10.010 1.00 0.00 C ATOM 660 O LYS A 43 2.275 5.470 -9.420 1.00 0.00 O ATOM 661 CB LYS A 43 -0.842 5.518 -9.008 1.00 0.00 C ATOM 662 CG LYS A 43 -1.639 5.770 -10.289 1.00 0.00 C ATOM 663 CD LYS A 43 -2.905 4.910 -10.282 1.00 0.00 C ATOM 664 CE LYS A 43 -3.791 5.298 -11.467 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.190 4.856 -11.206 1.00 0.00 N ATOM 0 H LYS A 43 1.210 4.457 -7.430 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.332 3.585 -9.806 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.517 5.263 -8.191 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.313 6.424 -8.713 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.904 6.825 -10.363 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.030 5.532 -11.161 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.641 3.854 -10.342 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.448 5.050 -9.347 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.761 6.377 -11.619 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.417 4.837 -12.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.793 5.119 -12.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.210 3.824 -11.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.544 5.316 -10.343 1.00 0.00 H new ATOM 679 N LEU A 44 1.323 4.789 -11.332 1.00 0.00 N ATOM 680 CA LEU A 44 2.429 5.291 -12.148 1.00 0.00 C ATOM 681 C LEU A 44 1.903 6.161 -13.285 1.00 0.00 C ATOM 682 O LEU A 44 0.713 6.148 -13.598 1.00 0.00 O ATOM 683 CB LEU A 44 3.238 4.134 -12.731 1.00 0.00 C ATOM 684 CG LEU A 44 3.570 3.010 -11.745 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.336 2.136 -11.528 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.705 2.154 -12.312 1.00 0.00 C ATOM 0 H LEU A 44 0.569 4.343 -11.854 1.00 0.00 H new ATOM 0 HA LEU A 44 3.074 5.890 -11.505 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.684 3.710 -13.568 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.170 4.530 -13.134 1.00 0.00 H new ATOM 0 HG LEU A 44 3.879 3.444 -10.794 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.575 1.337 -10.826 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.526 2.744 -11.124 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.025 1.703 -12.479 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.942 1.354 -11.611 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.395 1.723 -13.264 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.587 2.775 -12.466 1.00 0.00 H new ATOM 698 N LYS A 45 2.807 6.922 -13.896 1.00 0.00 N ATOM 699 CA LYS A 45 2.428 7.804 -14.999 1.00 0.00 C ATOM 700 C LYS A 45 2.293 7.038 -16.320 1.00 0.00 C ATOM 701 O LYS A 45 1.968 7.626 -17.351 1.00 0.00 O ATOM 702 CB LYS A 45 3.471 8.910 -15.175 1.00 0.00 C ATOM 703 CG LYS A 45 2.824 10.118 -15.855 1.00 0.00 C ATOM 704 CD LYS A 45 3.793 11.302 -15.823 1.00 0.00 C ATOM 705 CE LYS A 45 3.566 12.181 -17.055 1.00 0.00 C ATOM 706 NZ LYS A 45 4.669 13.176 -17.164 1.00 0.00 N ATOM 0 H LYS A 45 3.797 6.947 -13.651 1.00 0.00 H new ATOM 0 HA LYS A 45 1.460 8.236 -14.746 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.877 9.199 -14.206 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.305 8.546 -15.774 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.566 9.874 -16.885 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.896 10.380 -15.347 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.642 11.885 -14.914 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.822 10.943 -15.804 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.528 11.564 -17.953 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.606 12.692 -16.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.516 13.774 -18.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.685 13.771 -16.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.578 12.678 -17.256 1.00 0.00 H new ATOM 720 N ARG A 46 2.538 5.724 -16.291 1.00 0.00 N ATOM 721 CA ARG A 46 2.427 4.916 -17.504 1.00 0.00 C ATOM 722 C ARG A 46 1.020 4.330 -17.660 1.00 0.00 C ATOM 723 O ARG A 46 0.831 3.332 -18.357 1.00 0.00 O ATOM 724 CB ARG A 46 3.439 3.767 -17.473 1.00 0.00 C ATOM 725 CG ARG A 46 3.802 3.368 -18.904 1.00 0.00 C ATOM 726 CD ARG A 46 4.610 2.069 -18.882 1.00 0.00 C ATOM 727 NE ARG A 46 5.542 2.021 -20.011 1.00 0.00 N ATOM 728 CZ ARG A 46 6.579 2.866 -20.116 1.00 0.00 C ATOM 729 NH1 ARG A 46 6.807 3.780 -19.204 1.00 0.00 N ATOM 730 NH2 ARG A 46 7.377 2.775 -21.145 1.00 0.00 N ATOM 0 H ARG A 46 2.810 5.207 -15.455 1.00 0.00 H new ATOM 0 HA ARG A 46 2.632 5.572 -18.350 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.334 4.071 -16.931 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.019 2.913 -16.941 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.897 3.236 -19.497 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.381 4.161 -19.378 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.162 1.994 -17.945 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.935 1.214 -18.924 1.00 0.00 H new ATOM 0 HE ARG A 46 5.398 1.323 -20.741 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.190 3.859 -18.395 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.601 4.412 -19.303 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.209 2.067 -21.859 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.168 3.412 -21.235 1.00 0.00 H new ATOM 744 N GLY A 47 0.034 4.949 -17.010 1.00 0.00 N ATOM 745 CA GLY A 47 -1.340 4.465 -17.098 1.00 0.00 C ATOM 746 C GLY A 47 -1.454 3.063 -16.512 1.00 0.00 C ATOM 747 O GLY A 47 -2.060 2.172 -17.107 1.00 0.00 O ATOM 0 H GLY A 47 0.160 5.775 -16.425 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.005 5.143 -16.564 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.662 4.457 -18.139 1.00 0.00 H new ATOM 751 N LYS A 48 -0.862 2.875 -15.334 1.00 0.00 N ATOM 752 CA LYS A 48 -0.903 1.572 -14.675 1.00 0.00 C ATOM 753 C LYS A 48 -0.619 1.720 -13.182 1.00 0.00 C ATOM 754 O LYS A 48 -0.451 2.827 -12.670 1.00 0.00 O ATOM 755 CB LYS A 48 0.133 0.624 -15.302 1.00 0.00 C ATOM 756 CG LYS A 48 -0.581 -0.502 -16.058 1.00 0.00 C ATOM 757 CD LYS A 48 0.450 -1.521 -16.549 1.00 0.00 C ATOM 758 CE LYS A 48 0.955 -2.350 -15.366 1.00 0.00 C ATOM 759 NZ LYS A 48 1.988 -3.313 -15.840 1.00 0.00 N ATOM 0 H LYS A 48 -0.355 3.597 -14.822 1.00 0.00 H new ATOM 0 HA LYS A 48 -1.901 1.153 -14.809 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.780 1.177 -15.982 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.772 0.204 -14.525 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.307 -0.988 -15.407 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.135 -0.093 -16.903 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.003 -2.173 -17.299 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.283 -1.008 -17.029 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.376 -1.695 -14.603 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.126 -2.887 -14.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.332 -3.877 -15.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.572 -3.945 -16.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.782 -2.790 -16.261 1.00 0.00 H new ATOM 773 N GLU A 49 -0.569 0.583 -12.492 1.00 0.00 N ATOM 774 CA GLU A 49 -0.307 0.584 -11.057 1.00 0.00 C ATOM 775 C GLU A 49 0.782 -0.426 -10.713 1.00 0.00 C ATOM 776 O GLU A 49 1.232 -1.192 -11.565 1.00 0.00 O ATOM 777 CB GLU A 49 -1.576 0.227 -10.280 1.00 0.00 C ATOM 778 CG GLU A 49 -2.584 1.372 -10.391 1.00 0.00 C ATOM 779 CD GLU A 49 -4.000 0.809 -10.372 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.453 0.362 -11.413 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.612 0.832 -9.317 1.00 0.00 O ATOM 0 H GLU A 49 -0.705 -0.342 -12.899 1.00 0.00 H new ATOM 0 HA GLU A 49 0.022 1.585 -10.778 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.009 -0.692 -10.674 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.334 0.042 -9.233 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.448 2.071 -9.566 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.416 1.930 -11.312 1.00 0.00 H new ATOM 788 N ALA A 50 1.197 -0.416 -9.451 1.00 0.00 N ATOM 789 CA ALA A 50 2.234 -1.333 -8.990 1.00 0.00 C ATOM 790 C ALA A 50 1.812 -1.978 -7.675 1.00 0.00 C ATOM 791 O ALA A 50 1.087 -1.385 -6.883 1.00 0.00 O ATOM 792 CB ALA A 50 3.551 -0.582 -8.786 1.00 0.00 C ATOM 0 H ALA A 50 0.835 0.212 -8.733 1.00 0.00 H new ATOM 0 HA ALA A 50 2.375 -2.106 -9.745 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.317 -1.277 -8.442 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.865 -0.134 -9.729 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.411 0.202 -8.041 1.00 0.00 H new ATOM 798 N CYS A 51 2.267 -3.205 -7.451 1.00 0.00 N ATOM 799 CA CYS A 51 1.917 -3.916 -6.225 1.00 0.00 C ATOM 800 C CYS A 51 3.032 -3.798 -5.190 1.00 0.00 C ATOM 801 O CYS A 51 4.206 -3.656 -5.531 1.00 0.00 O ATOM 802 CB CYS A 51 1.679 -5.395 -6.515 1.00 0.00 C ATOM 803 SG CYS A 51 0.016 -5.631 -7.188 1.00 0.00 S ATOM 0 H CYS A 51 2.870 -3.723 -8.090 1.00 0.00 H new ATOM 0 HA CYS A 51 1.007 -3.463 -5.832 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.423 -5.760 -7.224 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.797 -5.977 -5.601 1.00 0.00 H new ATOM 808 N ALA A 52 2.644 -3.869 -3.921 1.00 0.00 N ATOM 809 CA ALA A 52 3.608 -3.780 -2.829 1.00 0.00 C ATOM 810 C ALA A 52 3.007 -4.354 -1.552 1.00 0.00 C ATOM 811 O ALA A 52 1.865 -4.814 -1.542 1.00 0.00 O ATOM 812 CB ALA A 52 4.019 -2.329 -2.588 1.00 0.00 C ATOM 0 H ALA A 52 1.675 -3.987 -3.624 1.00 0.00 H new ATOM 0 HA ALA A 52 4.491 -4.356 -3.107 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.738 -2.286 -1.770 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.474 -1.925 -3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.139 -1.740 -2.329 1.00 0.00 H new ATOM 818 N LEU A 53 3.784 -4.328 -0.473 1.00 0.00 N ATOM 819 CA LEU A 53 3.303 -4.858 0.799 1.00 0.00 C ATOM 820 C LEU A 53 2.480 -3.805 1.541 1.00 0.00 C ATOM 821 O LEU A 53 1.257 -3.825 1.486 1.00 0.00 O ATOM 822 CB LEU A 53 4.473 -5.323 1.674 1.00 0.00 C ATOM 823 CG LEU A 53 4.866 -6.795 1.509 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.638 -7.682 1.725 1.00 0.00 C ATOM 825 CD2 LEU A 53 5.410 -7.019 0.096 1.00 0.00 C ATOM 0 H LEU A 53 4.732 -3.953 -0.452 1.00 0.00 H new ATOM 0 HA LEU A 53 2.667 -5.717 0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.342 -4.704 1.450 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.217 -5.147 2.719 1.00 0.00 H new ATOM 0 HG LEU A 53 5.631 -7.050 2.242 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.920 -8.728 1.607 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.246 -7.523 2.730 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.872 -7.428 0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.690 -8.065 -0.024 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.642 -6.763 -0.634 1.00 0.00 H new ATOM 0 HD23 LEU A 53 6.285 -6.388 -0.061 1.00 0.00 H new ATOM 837 N ASP A 54 3.166 -2.885 2.227 1.00 0.00 N ATOM 838 CA ASP A 54 2.488 -1.814 2.974 1.00 0.00 C ATOM 839 C ASP A 54 3.485 -1.015 3.810 1.00 0.00 C ATOM 840 O ASP A 54 3.387 0.209 3.900 1.00 0.00 O ATOM 841 CB ASP A 54 1.401 -2.374 3.915 1.00 0.00 C ATOM 842 CG ASP A 54 0.653 -1.226 4.594 1.00 0.00 C ATOM 843 OD1 ASP A 54 1.107 -0.784 5.636 1.00 0.00 O ATOM 844 OD2 ASP A 54 -0.362 -0.809 4.060 1.00 0.00 O ATOM 0 H ASP A 54 4.184 -2.858 2.282 1.00 0.00 H new ATOM 0 HA ASP A 54 2.021 -1.166 2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.702 -2.990 3.350 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.857 -3.017 4.668 1.00 0.00 H new ATOM 849 N THR A 55 4.424 -1.710 4.448 1.00 0.00 N ATOM 850 CA THR A 55 5.392 -1.021 5.299 1.00 0.00 C ATOM 851 C THR A 55 6.837 -1.412 4.974 1.00 0.00 C ATOM 852 O THR A 55 7.654 -1.602 5.879 1.00 0.00 O ATOM 853 CB THR A 55 5.107 -1.334 6.771 1.00 0.00 C ATOM 854 OG1 THR A 55 3.703 -1.355 6.986 1.00 0.00 O ATOM 855 CG2 THR A 55 5.745 -0.261 7.654 1.00 0.00 C ATOM 0 H THR A 55 4.535 -2.723 4.396 1.00 0.00 H new ATOM 0 HA THR A 55 5.283 0.047 5.108 1.00 0.00 H new ATOM 0 HB THR A 55 5.527 -2.307 7.025 1.00 0.00 H new ATOM 0 HG1 THR A 55 3.354 -2.247 6.780 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.542 -0.484 8.701 1.00 0.00 H new ATOM 0 HG22 THR A 55 6.822 -0.247 7.488 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.326 0.713 7.403 1.00 0.00 H new ATOM 863 N VAL A 56 7.167 -1.499 3.685 1.00 0.00 N ATOM 864 CA VAL A 56 8.543 -1.831 3.310 1.00 0.00 C ATOM 865 C VAL A 56 9.442 -0.635 3.675 1.00 0.00 C ATOM 866 O VAL A 56 9.121 0.121 4.592 1.00 0.00 O ATOM 867 CB VAL A 56 8.654 -2.182 1.805 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.569 -3.189 1.420 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.494 -0.929 0.941 1.00 0.00 C ATOM 0 H VAL A 56 6.526 -1.350 2.906 1.00 0.00 H new ATOM 0 HA VAL A 56 8.867 -2.717 3.856 1.00 0.00 H new ATOM 0 HB VAL A 56 9.640 -2.613 1.632 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.655 -3.429 0.360 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.690 -4.098 2.009 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.587 -2.758 1.616 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.576 -1.200 -0.112 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.517 -0.482 1.126 1.00 0.00 H new ATOM 0 HG23 VAL A 56 9.275 -0.211 1.192 1.00 0.00 H new ATOM 879 N GLY A 57 10.556 -0.452 2.964 1.00 0.00 N ATOM 880 CA GLY A 57 11.445 0.672 3.255 1.00 0.00 C ATOM 881 C GLY A 57 11.245 1.797 2.243 1.00 0.00 C ATOM 882 O GLY A 57 11.232 2.977 2.595 1.00 0.00 O ATOM 0 H GLY A 57 10.859 -1.054 2.198 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.252 1.043 4.261 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.482 0.337 3.233 1.00 0.00 H new ATOM 886 N TRP A 58 11.102 1.412 0.981 1.00 0.00 N ATOM 887 CA TRP A 58 10.917 2.382 -0.096 1.00 0.00 C ATOM 888 C TRP A 58 9.471 2.900 -0.174 1.00 0.00 C ATOM 889 O TRP A 58 9.189 3.851 -0.904 1.00 0.00 O ATOM 890 CB TRP A 58 11.318 1.744 -1.432 1.00 0.00 C ATOM 891 CG TRP A 58 10.381 0.626 -1.769 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.586 -0.687 -1.509 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.093 0.715 -2.426 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.494 -1.407 -1.968 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.550 -0.583 -2.546 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.353 1.795 -2.926 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.311 -0.800 -3.147 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.107 1.582 -3.533 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.589 0.286 -3.645 1.00 0.00 C ATOM 0 H TRP A 58 11.110 0.439 0.677 1.00 0.00 H new ATOM 0 HA TRP A 58 11.555 3.240 0.117 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.300 2.495 -2.222 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.339 1.368 -1.372 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.456 -1.104 -1.024 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.400 -2.420 -1.888 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.745 2.798 -2.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.913 -1.801 -3.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.545 2.421 -3.916 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.631 0.127 -4.117 1.00 0.00 H new ATOM 910 N VAL A 59 8.559 2.286 0.580 1.00 0.00 N ATOM 911 CA VAL A 59 7.165 2.733 0.566 1.00 0.00 C ATOM 912 C VAL A 59 7.024 3.951 1.476 1.00 0.00 C ATOM 913 O VAL A 59 6.281 4.879 1.177 1.00 0.00 O ATOM 914 CB VAL A 59 6.217 1.601 1.026 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.806 2.142 1.308 1.00 0.00 C ATOM 916 CG2 VAL A 59 6.127 0.536 -0.075 1.00 0.00 C ATOM 0 H VAL A 59 8.753 1.496 1.195 1.00 0.00 H new ATOM 0 HA VAL A 59 6.887 3.003 -0.453 1.00 0.00 H new ATOM 0 HB VAL A 59 6.618 1.171 1.944 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.161 1.325 1.630 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.856 2.896 2.094 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.400 2.590 0.401 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.459 -0.264 0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.739 0.988 -0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.119 0.126 -0.266 1.00 0.00 H new ATOM 926 N GLN A 60 7.747 3.928 2.592 1.00 0.00 N ATOM 927 CA GLN A 60 7.697 5.033 3.549 1.00 0.00 C ATOM 928 C GLN A 60 8.060 6.354 2.876 1.00 0.00 C ATOM 929 O GLN A 60 7.365 7.355 3.043 1.00 0.00 O ATOM 930 CB GLN A 60 8.660 4.779 4.715 1.00 0.00 C ATOM 931 CG GLN A 60 7.893 4.172 5.893 1.00 0.00 C ATOM 932 CD GLN A 60 7.508 2.735 5.562 1.00 0.00 C ATOM 933 OE1 GLN A 60 6.559 2.509 4.695 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 8.080 1.792 6.108 1.00 0.00 N flip ATOM 0 H GLN A 60 8.370 3.164 2.856 1.00 0.00 H new ATOM 0 HA GLN A 60 6.677 5.096 3.928 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.457 4.105 4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.133 5.713 5.019 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.508 4.197 6.793 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.999 4.761 6.101 1.00 0.00 H new ATOM 0 HE21 GLN A 60 8.822 1.969 6.786 1.00 0.00 H new ATOM 0 HE22 GLN A 60 7.812 0.834 5.883 1.00 0.00 H new ATOM 943 N ARG A 61 9.152 6.353 2.115 1.00 0.00 N ATOM 944 CA ARG A 61 9.571 7.576 1.436 1.00 0.00 C ATOM 945 C ARG A 61 8.557 7.968 0.359 1.00 0.00 C ATOM 946 O ARG A 61 8.396 9.147 0.042 1.00 0.00 O ATOM 947 CB ARG A 61 10.966 7.416 0.816 1.00 0.00 C ATOM 948 CG ARG A 61 10.955 6.299 -0.225 1.00 0.00 C ATOM 949 CD ARG A 61 12.343 5.661 -0.307 1.00 0.00 C ATOM 950 NE ARG A 61 12.427 4.755 -1.455 1.00 0.00 N ATOM 951 CZ ARG A 61 13.602 4.356 -1.963 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.740 4.758 -1.450 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.614 3.550 -2.989 1.00 0.00 N ATOM 0 H ARG A 61 9.749 5.542 1.955 1.00 0.00 H new ATOM 0 HA ARG A 61 9.618 8.370 2.181 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.275 8.353 0.352 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.694 7.190 1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.213 5.547 0.042 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.669 6.698 -1.198 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.102 6.438 -0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.552 5.113 0.612 1.00 0.00 H new ATOM 0 HE ARG A 61 11.564 4.417 -1.881 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.744 5.388 -0.647 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.622 4.441 -1.853 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.735 3.230 -3.396 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.502 3.240 -3.384 1.00 0.00 H new ATOM 967 N HIS A 62 7.861 6.972 -0.191 1.00 0.00 N ATOM 968 CA HIS A 62 6.853 7.238 -1.214 1.00 0.00 C ATOM 969 C HIS A 62 5.556 7.728 -0.580 1.00 0.00 C ATOM 970 O HIS A 62 4.920 8.657 -1.072 1.00 0.00 O ATOM 971 CB HIS A 62 6.554 5.974 -2.025 1.00 0.00 C ATOM 972 CG HIS A 62 7.592 5.802 -3.097 1.00 0.00 C ATOM 973 ND1 HIS A 62 8.927 5.589 -2.807 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.503 5.824 -4.466 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.586 5.499 -3.976 1.00 0.00 C ATOM 976 NE2 HIS A 62 8.764 5.632 -5.020 1.00 0.00 N ATOM 0 H HIS A 62 7.975 5.988 0.051 1.00 0.00 H new ATOM 0 HA HIS A 62 7.253 8.009 -1.873 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.547 5.103 -1.370 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.563 6.044 -2.473 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.337 5.514 -1.876 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.592 5.968 -5.028 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.651 5.339 -4.060 1.00 0.00 H new ATOM 984 N ARG A 63 5.172 7.087 0.517 1.00 0.00 N ATOM 985 CA ARG A 63 3.940 7.464 1.211 1.00 0.00 C ATOM 986 C ARG A 63 4.154 8.715 2.058 1.00 0.00 C ATOM 987 O ARG A 63 3.214 9.467 2.317 1.00 0.00 O ATOM 988 CB ARG A 63 3.413 6.321 2.091 1.00 0.00 C ATOM 989 CG ARG A 63 4.503 5.812 3.037 1.00 0.00 C ATOM 990 CD ARG A 63 4.179 6.222 4.477 1.00 0.00 C ATOM 991 NE ARG A 63 3.308 5.230 5.113 1.00 0.00 N ATOM 992 CZ ARG A 63 2.951 5.318 6.403 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.370 6.305 7.158 1.00 0.00 N ATOM 994 NH2 ARG A 63 2.172 4.406 6.916 1.00 0.00 N ATOM 0 H ARG A 63 5.685 6.315 0.943 1.00 0.00 H new ATOM 0 HA ARG A 63 3.193 7.677 0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.557 6.667 2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.062 5.504 1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.579 4.727 2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.471 6.219 2.743 1.00 0.00 H new ATOM 0 HD2 ARG A 63 5.102 6.323 5.048 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.693 7.197 4.482 1.00 0.00 H new ATOM 0 HE ARG A 63 2.962 4.448 4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.979 7.024 6.766 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.087 6.354 8.137 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.840 3.635 6.337 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.895 4.464 7.896 1.00 0.00 H new ATOM 1008 N LYS A 64 5.398 8.951 2.467 1.00 0.00 N ATOM 1009 CA LYS A 64 5.701 10.143 3.255 1.00 0.00 C ATOM 1010 C LYS A 64 5.457 11.392 2.407 1.00 0.00 C ATOM 1011 O LYS A 64 5.104 12.452 2.923 1.00 0.00 O ATOM 1012 CB LYS A 64 7.158 10.128 3.729 1.00 0.00 C ATOM 1013 CG LYS A 64 7.413 11.319 4.656 1.00 0.00 C ATOM 1014 CD LYS A 64 8.553 10.981 5.619 1.00 0.00 C ATOM 1015 CE LYS A 64 8.928 12.227 6.425 1.00 0.00 C ATOM 1016 NZ LYS A 64 7.794 12.602 7.317 1.00 0.00 N ATOM 0 H LYS A 64 6.197 8.348 2.272 1.00 0.00 H new ATOM 0 HA LYS A 64 5.050 10.153 4.129 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.370 9.196 4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.830 10.172 2.872 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.668 12.202 4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.509 11.558 5.216 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.249 10.178 6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.418 10.621 5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 64 9.822 12.034 7.018 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.163 13.051 5.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.118 13.301 8.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.026 13.011 6.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 7.446 11.755 7.811 1.00 0.00 H new ATOM 1030 N MET A 65 5.644 11.247 1.092 1.00 0.00 N ATOM 1031 CA MET A 65 5.436 12.361 0.172 1.00 0.00 C ATOM 1032 C MET A 65 4.073 12.237 -0.505 1.00 0.00 C ATOM 1033 O MET A 65 3.318 13.206 -0.594 1.00 0.00 O ATOM 1034 CB MET A 65 6.526 12.375 -0.903 1.00 0.00 C ATOM 1035 CG MET A 65 7.881 12.656 -0.251 1.00 0.00 C ATOM 1036 SD MET A 65 9.005 13.367 -1.479 1.00 0.00 S ATOM 1037 CE MET A 65 10.552 12.832 -0.706 1.00 0.00 C ATOM 0 H MET A 65 5.936 10.377 0.647 1.00 0.00 H new ATOM 0 HA MET A 65 5.478 13.288 0.744 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.552 11.417 -1.422 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.305 13.137 -1.650 1.00 0.00 H new ATOM 0 HG2 MET A 65 7.758 13.343 0.586 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.301 11.734 0.152 1.00 0.00 H new ATOM 0 HE1 MET A 65 11.395 13.169 -1.308 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.626 13.260 0.294 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.567 11.744 -0.637 1.00 0.00 H new ATOM 1047 N LEU A 66 3.764 11.030 -0.975 1.00 0.00 N ATOM 1048 CA LEU A 66 2.488 10.781 -1.638 1.00 0.00 C ATOM 1049 C LEU A 66 1.486 10.209 -0.643 1.00 0.00 C ATOM 1050 O LEU A 66 1.845 9.449 0.254 1.00 0.00 O ATOM 1051 CB LEU A 66 2.659 9.789 -2.790 1.00 0.00 C ATOM 1052 CG LEU A 66 3.454 10.308 -3.990 1.00 0.00 C ATOM 1053 CD1 LEU A 66 2.799 11.583 -4.525 1.00 0.00 C ATOM 1054 CD2 LEU A 66 4.889 10.617 -3.558 1.00 0.00 C ATOM 0 H LEU A 66 4.375 10.216 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 66 2.123 11.729 -2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.153 8.896 -2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.671 9.484 -3.135 1.00 0.00 H new ATOM 0 HG LEU A 66 3.465 9.549 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.366 11.952 -5.380 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.777 11.365 -4.834 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.787 12.342 -3.743 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.455 10.987 -4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.878 11.375 -2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.358 9.709 -3.178 1.00 0.00 H new ATOM 1066 N ARG A 67 0.225 10.581 -0.811 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.825 10.096 0.081 1.00 0.00 C ATOM 1068 C ARG A 67 -1.757 9.146 -0.661 1.00 0.00 C ATOM 1069 O ARG A 67 -1.574 8.874 -1.848 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.642 11.264 0.635 1.00 0.00 C ATOM 1071 CG ARG A 67 -0.767 12.101 1.571 1.00 0.00 C ATOM 1072 CD ARG A 67 -1.635 12.709 2.674 1.00 0.00 C ATOM 1073 NE ARG A 67 -1.698 11.816 3.833 1.00 0.00 N ATOM 1074 CZ ARG A 67 -0.633 11.583 4.612 1.00 0.00 C ATOM 1075 NH1 ARG A 67 0.525 12.149 4.370 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -0.749 10.778 5.633 1.00 0.00 N ATOM 0 H ARG A 67 -0.096 11.210 -1.547 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.347 9.567 0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.013 11.882 -0.183 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.513 10.890 1.172 1.00 0.00 H new ATOM 0 HG2 ARG A 67 0.014 11.479 2.009 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -0.268 12.891 1.010 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -1.227 13.674 2.974 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.640 12.891 2.294 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.581 11.356 4.054 1.00 0.00 H new ATOM 0 HH11 ARG A 67 0.628 12.781 3.576 1.00 0.00 H new ATOM 0 HH12 ARG A 67 1.323 11.958 4.976 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.645 10.333 5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.056 10.594 6.232 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.761 8.641 0.053 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.724 7.717 -0.545 1.00 0.00 C ATOM 1092 C HIS A 68 -4.408 8.362 -1.747 1.00 0.00 C ATOM 1093 O HIS A 68 -5.021 9.424 -1.636 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.789 7.316 0.479 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.159 6.480 1.558 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -4.659 6.441 2.850 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -3.068 5.646 1.553 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -3.878 5.608 3.562 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -2.893 5.097 2.820 1.00 0.00 N ATOM 0 H HIS A 68 -2.929 8.853 1.037 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.181 6.830 -0.870 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.244 8.206 0.913 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.586 6.756 -0.010 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -5.471 6.951 3.198 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -2.441 5.446 0.696 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -4.030 5.381 4.607 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.282 7.711 -2.903 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.877 8.229 -4.143 1.00 0.00 C ATOM 1109 C CYS A 69 -6.359 8.585 -3.943 1.00 0.00 C ATOM 1110 O CYS A 69 -7.048 7.950 -3.143 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.769 7.196 -5.275 1.00 0.00 C ATOM 1112 SG CYS A 69 -3.070 6.550 -5.423 1.00 0.00 S ATOM 0 H CYS A 69 -3.778 6.831 -3.011 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.323 9.128 -4.412 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.458 6.373 -5.086 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -5.070 7.653 -6.218 1.00 0.00 H new