USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=9 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 Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.0977 X(o=0.098,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.1 K(o=-1.1,f=-1.7) USER MOD Single : A 31 THR OG1 : rot -59:sc= 0.238 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= 0.0692 USER MOD Single : A 36 SER OG : rot 69:sc= 1.29 USER MOD Single : A 37 ASN : amide:sc= -1.36 X(o=-1.4,f=-0.89) 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 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -2.78! C(o=-2.8!,f=-6.8!) USER MOD Single : A 62 HIS : no HE2:sc= -9.22! C(o=-9.2!,f=-14!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.0091) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.954 -8.644 -6.601 1.00 0.00 N ATOM 177 CA CYS A 12 0.047 -9.025 -7.599 1.00 0.00 C ATOM 178 C CYS A 12 0.998 -10.079 -7.044 1.00 0.00 C ATOM 179 O CYS A 12 0.870 -10.520 -5.901 1.00 0.00 O ATOM 180 CB CYS A 12 0.877 -7.810 -8.026 1.00 0.00 C ATOM 181 SG CYS A 12 -0.214 -6.455 -8.531 1.00 0.00 S ATOM 0 HA CYS A 12 -0.491 -9.429 -8.456 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.513 -7.487 -7.202 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.537 -8.082 -8.850 1.00 0.00 H new ATOM 186 N PHE A 13 1.970 -10.461 -7.869 1.00 0.00 N ATOM 187 CA PHE A 13 2.965 -11.446 -7.467 1.00 0.00 C ATOM 188 C PHE A 13 4.315 -10.760 -7.293 1.00 0.00 C ATOM 189 O PHE A 13 5.057 -11.035 -6.349 1.00 0.00 O ATOM 190 CB PHE A 13 3.090 -12.545 -8.523 1.00 0.00 C ATOM 191 CG PHE A 13 2.149 -13.677 -8.187 1.00 0.00 C ATOM 192 CD1 PHE A 13 0.772 -13.441 -8.103 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.654 -14.963 -7.959 1.00 0.00 C ATOM 194 CE1 PHE A 13 -0.101 -14.489 -7.790 1.00 0.00 C ATOM 195 CE2 PHE A 13 1.780 -16.012 -7.647 1.00 0.00 C ATOM 196 CZ PHE A 13 0.403 -15.775 -7.562 1.00 0.00 C ATOM 0 H PHE A 13 2.088 -10.103 -8.817 1.00 0.00 H new ATOM 0 HA PHE A 13 2.651 -11.896 -6.525 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.856 -12.144 -9.509 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.116 -12.911 -8.563 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.383 -12.449 -8.280 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.716 -15.146 -8.024 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.163 -14.306 -7.724 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.169 -17.004 -7.472 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.270 -16.584 -7.321 1.00 0.00 H new ATOM 206 N SER A 14 4.613 -9.845 -8.213 1.00 0.00 N ATOM 207 CA SER A 14 5.862 -9.094 -8.163 1.00 0.00 C ATOM 208 C SER A 14 5.587 -7.690 -7.635 1.00 0.00 C ATOM 209 O SER A 14 5.005 -6.855 -8.328 1.00 0.00 O ATOM 210 CB SER A 14 6.486 -8.993 -9.554 1.00 0.00 C ATOM 211 OG SER A 14 7.349 -10.103 -9.763 1.00 0.00 O ATOM 0 H SER A 14 4.008 -9.607 -8.999 1.00 0.00 H new ATOM 0 HA SER A 14 6.555 -9.615 -7.503 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.706 -8.976 -10.315 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.044 -8.061 -9.648 1.00 0.00 H new ATOM 0 HG SER A 14 7.750 -10.042 -10.655 1.00 0.00 H new ATOM 217 N PHE A 15 5.992 -7.445 -6.394 1.00 0.00 N ATOM 218 CA PHE A 15 5.761 -6.145 -5.772 1.00 0.00 C ATOM 219 C PHE A 15 6.921 -5.191 -6.038 1.00 0.00 C ATOM 220 O PHE A 15 7.891 -5.536 -6.713 1.00 0.00 O ATOM 221 CB PHE A 15 5.582 -6.306 -4.256 1.00 0.00 C ATOM 222 CG PHE A 15 4.196 -6.844 -3.905 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.388 -7.492 -4.859 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.727 -6.694 -2.597 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.126 -7.977 -4.498 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.465 -7.181 -2.237 1.00 0.00 C ATOM 227 CZ PHE A 15 1.665 -7.822 -3.188 1.00 0.00 C ATOM 0 H PHE A 15 6.477 -8.121 -5.803 1.00 0.00 H new ATOM 0 HA PHE A 15 4.854 -5.727 -6.209 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.344 -6.983 -3.869 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.733 -5.343 -3.767 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.743 -7.615 -5.872 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.342 -6.199 -1.860 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.508 -8.472 -5.233 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.109 -7.062 -1.224 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.691 -8.197 -2.910 1.00 0.00 H new ATOM 237 N ALA A 16 6.800 -3.980 -5.499 1.00 0.00 N ATOM 238 CA ALA A 16 7.832 -2.963 -5.674 1.00 0.00 C ATOM 239 C ALA A 16 8.834 -3.011 -4.520 1.00 0.00 C ATOM 240 O ALA A 16 9.140 -1.995 -3.896 1.00 0.00 O ATOM 241 CB ALA A 16 7.194 -1.570 -5.729 1.00 0.00 C ATOM 0 H ALA A 16 6.001 -3.681 -4.940 1.00 0.00 H new ATOM 0 HA ALA A 16 8.354 -3.164 -6.610 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.972 -0.818 -5.860 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.498 -1.521 -6.567 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.657 -1.379 -4.800 1.00 0.00 H new ATOM 247 N GLU A 17 9.347 -4.208 -4.242 1.00 0.00 N ATOM 248 CA GLU A 17 10.317 -4.385 -3.155 1.00 0.00 C ATOM 249 C GLU A 17 11.473 -3.391 -3.275 1.00 0.00 C ATOM 250 O GLU A 17 11.950 -2.848 -2.279 1.00 0.00 O ATOM 251 CB GLU A 17 10.882 -5.807 -3.171 1.00 0.00 C ATOM 252 CG GLU A 17 9.818 -6.787 -2.675 1.00 0.00 C ATOM 253 CD GLU A 17 10.127 -8.184 -3.201 1.00 0.00 C ATOM 254 OE1 GLU A 17 9.671 -8.501 -4.289 1.00 0.00 O ATOM 255 OE2 GLU A 17 10.814 -8.918 -2.510 1.00 0.00 O ATOM 0 H GLU A 17 9.113 -5.063 -4.746 1.00 0.00 H new ATOM 0 HA GLU A 17 9.792 -4.206 -2.217 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.194 -6.074 -4.181 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.767 -5.865 -2.538 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.795 -6.794 -1.585 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.831 -6.470 -3.012 1.00 0.00 H new ATOM 262 N GLN A 18 11.910 -3.159 -4.511 1.00 0.00 N ATOM 263 CA GLN A 18 13.011 -2.223 -4.769 1.00 0.00 C ATOM 264 C GLN A 18 13.414 -2.270 -6.240 1.00 0.00 C ATOM 265 O GLN A 18 14.098 -3.194 -6.681 1.00 0.00 O ATOM 266 CB GLN A 18 14.241 -2.559 -3.912 1.00 0.00 C ATOM 267 CG GLN A 18 14.548 -4.060 -4.002 1.00 0.00 C ATOM 268 CD GLN A 18 16.052 -4.270 -4.158 1.00 0.00 C ATOM 269 OE1 GLN A 18 16.781 -4.339 -3.169 1.00 0.00 O ATOM 270 NE2 GLN A 18 16.562 -4.377 -5.355 1.00 0.00 N ATOM 0 H GLN A 18 11.525 -3.600 -5.346 1.00 0.00 H new ATOM 0 HA GLN A 18 12.657 -1.225 -4.510 1.00 0.00 H new ATOM 0 HB2 GLN A 18 15.101 -1.982 -4.253 1.00 0.00 H new ATOM 0 HB3 GLN A 18 14.060 -2.278 -2.875 1.00 0.00 H new ATOM 0 HG2 GLN A 18 14.191 -4.568 -3.106 1.00 0.00 H new ATOM 0 HG3 GLN A 18 14.020 -4.499 -4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 18 15.957 -4.320 -6.174 1.00 0.00 H new ATOM 0 HE22 GLN A 18 17.566 -4.518 -5.471 1.00 0.00 H new ATOM 279 N GLU A 19 12.985 -1.263 -6.998 1.00 0.00 N ATOM 280 CA GLU A 19 13.314 -1.204 -8.421 1.00 0.00 C ATOM 281 C GLU A 19 12.746 0.060 -9.060 1.00 0.00 C ATOM 282 O GLU A 19 13.449 0.781 -9.767 1.00 0.00 O ATOM 283 CB GLU A 19 12.747 -2.424 -9.153 1.00 0.00 C ATOM 284 CG GLU A 19 13.577 -2.697 -10.409 1.00 0.00 C ATOM 285 CD GLU A 19 14.895 -3.354 -10.016 1.00 0.00 C ATOM 286 OE1 GLU A 19 14.879 -4.538 -9.721 1.00 0.00 O ATOM 287 OE2 GLU A 19 15.902 -2.664 -10.015 1.00 0.00 O ATOM 0 H GLU A 19 12.417 -0.487 -6.658 1.00 0.00 H new ATOM 0 HA GLU A 19 14.401 -1.194 -8.507 1.00 0.00 H new ATOM 0 HB2 GLU A 19 12.763 -3.295 -8.497 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.706 -2.248 -9.423 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.024 -3.345 -11.089 1.00 0.00 H new ATOM 0 HG3 GLU A 19 13.768 -1.765 -10.941 1.00 0.00 H new ATOM 294 N ILE A 20 11.468 0.322 -8.801 1.00 0.00 N ATOM 295 CA ILE A 20 10.815 1.513 -9.359 1.00 0.00 C ATOM 296 C ILE A 20 10.700 2.612 -8.289 1.00 0.00 C ATOM 297 O ILE A 20 9.864 2.511 -7.392 1.00 0.00 O ATOM 298 CB ILE A 20 9.401 1.219 -9.925 1.00 0.00 C ATOM 299 CG1 ILE A 20 8.744 -0.006 -9.235 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.490 0.996 -11.443 1.00 0.00 C ATOM 301 CD1 ILE A 20 9.352 -1.329 -9.736 1.00 0.00 C ATOM 0 H ILE A 20 10.868 -0.261 -8.218 1.00 0.00 H new ATOM 0 HA ILE A 20 11.444 1.845 -10.185 1.00 0.00 H new ATOM 0 HB ILE A 20 8.768 2.082 -9.718 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.874 0.070 -8.155 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.671 -0.001 -9.428 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.496 0.790 -11.839 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.892 1.890 -11.919 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.145 0.150 -11.649 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.868 -2.166 -9.232 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.198 -1.416 -10.812 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.420 -1.343 -9.520 1.00 0.00 H new ATOM 313 N PRO A 21 11.519 3.681 -8.363 1.00 0.00 N ATOM 314 CA PRO A 21 11.455 4.774 -7.378 1.00 0.00 C ATOM 315 C PRO A 21 10.366 5.798 -7.711 1.00 0.00 C ATOM 316 O PRO A 21 9.458 5.521 -8.496 1.00 0.00 O ATOM 317 CB PRO A 21 12.851 5.381 -7.478 1.00 0.00 C ATOM 318 CG PRO A 21 13.404 5.021 -8.851 1.00 0.00 C ATOM 319 CD PRO A 21 12.550 3.876 -9.409 1.00 0.00 C ATOM 0 HA PRO A 21 11.195 4.433 -6.376 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.810 6.463 -7.352 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.496 4.993 -6.690 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.369 5.884 -9.516 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.448 4.718 -8.776 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.105 4.137 -10.369 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.140 2.973 -9.566 1.00 0.00 H new ATOM 327 N LEU A 22 10.452 6.976 -7.095 1.00 0.00 N ATOM 328 CA LEU A 22 9.451 8.020 -7.322 1.00 0.00 C ATOM 329 C LEU A 22 9.357 8.404 -8.794 1.00 0.00 C ATOM 330 O LEU A 22 8.278 8.730 -9.290 1.00 0.00 O ATOM 331 CB LEU A 22 9.769 9.274 -6.500 1.00 0.00 C ATOM 332 CG LEU A 22 9.325 9.236 -5.031 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.840 8.878 -4.949 1.00 0.00 C ATOM 334 CD2 LEU A 22 10.141 8.192 -4.269 1.00 0.00 C ATOM 0 H LEU A 22 11.194 7.231 -6.443 1.00 0.00 H new ATOM 0 HA LEU A 22 8.493 7.608 -7.005 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.845 9.443 -6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.297 10.131 -6.981 1.00 0.00 H new ATOM 0 HG LEU A 22 9.487 10.218 -4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.529 8.852 -3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.255 9.627 -5.483 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.676 7.900 -5.401 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.821 8.170 -3.227 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.986 7.211 -4.717 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.199 8.450 -4.318 1.00 0.00 H new ATOM 346 N ARG A 23 10.485 8.364 -9.494 1.00 0.00 N ATOM 347 CA ARG A 23 10.488 8.713 -10.914 1.00 0.00 C ATOM 348 C ARG A 23 9.583 7.767 -11.716 1.00 0.00 C ATOM 349 O ARG A 23 9.200 8.073 -12.845 1.00 0.00 O ATOM 350 CB ARG A 23 11.911 8.666 -11.485 1.00 0.00 C ATOM 351 CG ARG A 23 12.478 7.246 -11.371 1.00 0.00 C ATOM 352 CD ARG A 23 12.362 6.534 -12.721 1.00 0.00 C ATOM 353 NE ARG A 23 13.473 5.599 -12.910 1.00 0.00 N ATOM 354 CZ ARG A 23 13.752 5.054 -14.103 1.00 0.00 C ATOM 355 NH1 ARG A 23 13.035 5.337 -15.165 1.00 0.00 N ATOM 356 NH2 ARG A 23 14.755 4.226 -14.210 1.00 0.00 N ATOM 0 H ARG A 23 11.394 8.099 -9.113 1.00 0.00 H new ATOM 0 HA ARG A 23 10.102 9.729 -11.002 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.903 8.980 -12.529 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.550 9.366 -10.947 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.521 7.285 -11.058 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.936 6.688 -10.607 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.415 5.997 -12.774 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.357 7.269 -13.526 1.00 0.00 H new ATOM 0 HE ARG A 23 14.054 5.354 -12.108 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.249 5.982 -15.092 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.264 4.912 -16.063 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.318 3.999 -13.391 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.976 3.806 -15.113 1.00 0.00 H new ATOM 370 N ALA A 24 9.248 6.616 -11.126 1.00 0.00 N ATOM 371 CA ALA A 24 8.394 5.645 -11.808 1.00 0.00 C ATOM 372 C ALA A 24 7.012 5.590 -11.157 1.00 0.00 C ATOM 373 O ALA A 24 6.018 5.274 -11.809 1.00 0.00 O ATOM 374 CB ALA A 24 9.022 4.252 -11.748 1.00 0.00 C ATOM 0 H ALA A 24 9.550 6.338 -10.192 1.00 0.00 H new ATOM 0 HA ALA A 24 8.293 5.960 -12.847 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.375 3.539 -12.260 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.997 4.271 -12.234 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.142 3.951 -10.707 1.00 0.00 H new ATOM 380 N ILE A 25 6.967 5.894 -9.863 1.00 0.00 N ATOM 381 CA ILE A 25 5.710 5.868 -9.125 1.00 0.00 C ATOM 382 C ILE A 25 5.124 7.275 -9.034 1.00 0.00 C ATOM 383 O ILE A 25 5.833 8.272 -9.163 1.00 0.00 O ATOM 384 CB ILE A 25 5.930 5.313 -7.713 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.741 4.010 -7.791 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.580 5.023 -7.058 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.075 3.521 -6.378 1.00 0.00 C ATOM 0 H ILE A 25 7.781 6.159 -9.308 1.00 0.00 H new ATOM 0 HA ILE A 25 5.013 5.221 -9.657 1.00 0.00 H new ATOM 0 HB ILE A 25 6.474 6.049 -7.121 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.172 3.248 -8.324 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.659 4.175 -8.355 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.740 4.629 -6.054 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.999 5.944 -6.998 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.037 4.290 -7.654 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.650 2.597 -6.439 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.661 4.280 -5.860 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.152 3.338 -5.829 1.00 0.00 H new ATOM 399 N LEU A 26 3.815 7.338 -8.822 1.00 0.00 N ATOM 400 CA LEU A 26 3.117 8.619 -8.726 1.00 0.00 C ATOM 401 C LEU A 26 2.530 8.813 -7.335 1.00 0.00 C ATOM 402 O LEU A 26 2.715 9.852 -6.705 1.00 0.00 O ATOM 403 CB LEU A 26 1.988 8.686 -9.749 1.00 0.00 C ATOM 404 CG LEU A 26 2.428 9.054 -11.165 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.206 9.099 -12.081 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.104 10.427 -11.148 1.00 0.00 C ATOM 0 H LEU A 26 3.215 6.521 -8.713 1.00 0.00 H new ATOM 0 HA LEU A 26 3.843 9.408 -8.924 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.486 7.719 -9.779 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.253 9.416 -9.411 1.00 0.00 H new ATOM 0 HG LEU A 26 3.132 8.307 -11.533 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.518 9.361 -13.092 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.724 8.122 -12.093 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.503 9.846 -11.713 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.418 10.690 -12.158 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.401 11.174 -10.780 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.975 10.396 -10.494 1.00 0.00 H new ATOM 418 N CYS A 27 1.815 7.800 -6.871 1.00 0.00 N ATOM 419 CA CYS A 27 1.193 7.855 -5.547 1.00 0.00 C ATOM 420 C CYS A 27 1.033 6.444 -4.991 1.00 0.00 C ATOM 421 O CYS A 27 1.416 5.470 -5.639 1.00 0.00 O ATOM 422 CB CYS A 27 -0.184 8.525 -5.620 1.00 0.00 C ATOM 423 SG CYS A 27 -1.205 7.697 -6.869 1.00 0.00 S ATOM 0 H CYS A 27 1.649 6.934 -7.383 1.00 0.00 H new ATOM 0 HA CYS A 27 1.838 8.441 -4.892 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.674 8.478 -4.647 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.072 9.580 -5.870 1.00 0.00 H new ATOM 428 N TYR A 28 0.468 6.332 -3.788 1.00 0.00 N ATOM 429 CA TYR A 28 0.285 5.013 -3.189 1.00 0.00 C ATOM 430 C TYR A 28 -1.073 4.887 -2.491 1.00 0.00 C ATOM 431 O TYR A 28 -1.692 5.877 -2.107 1.00 0.00 O ATOM 432 CB TYR A 28 1.460 4.687 -2.238 1.00 0.00 C ATOM 433 CG TYR A 28 1.151 4.974 -0.777 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.605 6.206 -0.400 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.425 4.002 0.191 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.331 6.464 0.950 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.155 4.259 1.541 1.00 0.00 C ATOM 438 CZ TYR A 28 0.607 5.491 1.920 1.00 0.00 C ATOM 439 OH TYR A 28 0.340 5.748 3.249 1.00 0.00 O ATOM 0 H TYR A 28 0.138 7.115 -3.224 1.00 0.00 H new ATOM 0 HA TYR A 28 0.286 4.273 -3.989 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.724 3.635 -2.346 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.333 5.267 -2.538 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.395 6.956 -1.148 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.845 3.052 -0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.093 7.413 1.243 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.369 3.509 2.288 1.00 0.00 H new ATOM 0 HH TYR A 28 0.589 4.969 3.789 1.00 0.00 H new ATOM 449 N ARG A 29 -1.512 3.642 -2.331 1.00 0.00 N ATOM 450 CA ARG A 29 -2.789 3.358 -1.676 1.00 0.00 C ATOM 451 C ARG A 29 -2.835 1.900 -1.216 1.00 0.00 C ATOM 452 O ARG A 29 -2.410 0.997 -1.935 1.00 0.00 O ATOM 453 CB ARG A 29 -3.962 3.626 -2.626 1.00 0.00 C ATOM 454 CG ARG A 29 -3.706 2.947 -3.974 1.00 0.00 C ATOM 455 CD ARG A 29 -5.026 2.809 -4.735 1.00 0.00 C ATOM 456 NE ARG A 29 -6.021 2.106 -3.922 1.00 0.00 N ATOM 457 CZ ARG A 29 -7.314 2.046 -4.273 1.00 0.00 C ATOM 458 NH1 ARG A 29 -7.750 2.621 -5.369 1.00 0.00 N ATOM 459 NH2 ARG A 29 -8.155 1.404 -3.510 1.00 0.00 N ATOM 0 H ARG A 29 -1.005 2.814 -2.644 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.877 4.017 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.888 3.251 -2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.089 4.699 -2.768 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.996 3.532 -4.559 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.259 1.965 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.401 3.796 -5.004 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.860 2.266 -5.666 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.721 1.648 -3.062 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.101 3.126 -5.973 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.738 2.563 -5.617 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.827 0.954 -2.656 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.141 1.352 -3.768 1.00 0.00 H new ATOM 473 N ASN A 30 -3.355 1.682 -0.010 1.00 0.00 N ATOM 474 CA ASN A 30 -3.452 0.329 0.537 1.00 0.00 C ATOM 475 C ASN A 30 -4.520 -0.472 -0.203 1.00 0.00 C ATOM 476 O ASN A 30 -5.433 0.095 -0.801 1.00 0.00 O ATOM 477 CB ASN A 30 -3.810 0.377 2.024 1.00 0.00 C ATOM 478 CG ASN A 30 -3.372 -0.920 2.696 1.00 0.00 C ATOM 479 OD1 ASN A 30 -4.161 -1.856 2.828 1.00 0.00 O ATOM 480 ND2 ASN A 30 -2.148 -1.033 3.134 1.00 0.00 N ATOM 0 H ASN A 30 -3.712 2.416 0.602 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.483 -0.153 0.411 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.322 1.228 2.499 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.884 0.517 2.146 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.845 -1.896 3.585 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.494 -0.258 3.025 1.00 0.00 H new ATOM 487 N THR A 31 -4.399 -1.801 -0.158 1.00 0.00 N ATOM 488 CA THR A 31 -5.371 -2.658 -0.834 1.00 0.00 C ATOM 489 C THR A 31 -5.895 -3.746 0.108 1.00 0.00 C ATOM 490 O THR A 31 -5.795 -4.940 -0.179 1.00 0.00 O ATOM 491 CB THR A 31 -4.741 -3.305 -2.082 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.741 -4.023 -2.791 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.607 -4.267 -1.691 1.00 0.00 C ATOM 0 H THR A 31 -3.653 -2.298 0.329 1.00 0.00 H new ATOM 0 HA THR A 31 -6.210 -2.034 -1.141 1.00 0.00 H new ATOM 0 HB THR A 31 -4.325 -2.516 -2.709 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.120 -4.716 -2.211 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.179 -4.710 -2.590 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.833 -3.718 -1.154 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.003 -5.056 -1.051 1.00 0.00 H new ATOM 501 N SER A 32 -6.477 -3.315 1.230 1.00 0.00 N ATOM 502 CA SER A 32 -7.039 -4.253 2.211 1.00 0.00 C ATOM 503 C SER A 32 -6.044 -5.356 2.572 1.00 0.00 C ATOM 504 O SER A 32 -4.913 -5.382 2.085 1.00 0.00 O ATOM 505 CB SER A 32 -8.297 -4.909 1.643 1.00 0.00 C ATOM 506 OG SER A 32 -9.422 -4.082 1.911 1.00 0.00 O ATOM 0 H SER A 32 -6.572 -2.331 1.483 1.00 0.00 H new ATOM 0 HA SER A 32 -7.274 -3.681 3.108 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.189 -5.059 0.569 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.441 -5.893 2.089 1.00 0.00 H new ATOM 0 HG SER A 32 -10.230 -4.500 1.546 1.00 0.00 H new ATOM 512 N SER A 33 -6.493 -6.283 3.414 1.00 0.00 N ATOM 513 CA SER A 33 -5.651 -7.407 3.811 1.00 0.00 C ATOM 514 C SER A 33 -5.971 -8.640 2.953 1.00 0.00 C ATOM 515 O SER A 33 -5.648 -9.769 3.323 1.00 0.00 O ATOM 516 CB SER A 33 -5.878 -7.754 5.283 1.00 0.00 C ATOM 517 OG SER A 33 -5.616 -6.606 6.081 1.00 0.00 O ATOM 0 H SER A 33 -7.424 -6.279 3.830 1.00 0.00 H new ATOM 0 HA SER A 33 -4.610 -7.118 3.664 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.903 -8.091 5.435 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.225 -8.575 5.580 1.00 0.00 H new ATOM 0 HG SER A 33 -5.762 -6.824 7.025 1.00 0.00 H new ATOM 523 N ILE A 34 -6.615 -8.408 1.801 1.00 0.00 N ATOM 524 CA ILE A 34 -6.986 -9.494 0.894 1.00 0.00 C ATOM 525 C ILE A 34 -5.767 -10.328 0.504 1.00 0.00 C ATOM 526 O ILE A 34 -5.816 -11.557 0.507 1.00 0.00 O ATOM 527 CB ILE A 34 -7.654 -8.927 -0.382 1.00 0.00 C ATOM 528 CG1 ILE A 34 -7.837 -10.042 -1.433 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.791 -7.809 -0.989 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.239 -9.969 -2.027 1.00 0.00 C ATOM 0 H ILE A 34 -6.888 -7.479 1.479 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.694 -10.136 1.418 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.627 -8.524 -0.102 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.092 -9.936 -2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.678 -11.017 -0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.275 -7.422 -1.885 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.674 -7.004 -0.263 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.810 -8.207 -1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.362 -10.759 -2.768 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.977 -10.097 -1.235 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.382 -8.999 -2.503 1.00 0.00 H new ATOM 542 N CYS A 35 -4.691 -9.644 0.130 1.00 0.00 N ATOM 543 CA CYS A 35 -3.467 -10.331 -0.307 1.00 0.00 C ATOM 544 C CYS A 35 -3.096 -11.483 0.633 1.00 0.00 C ATOM 545 O CYS A 35 -3.149 -12.654 0.256 1.00 0.00 O ATOM 546 CB CYS A 35 -2.276 -9.363 -0.383 1.00 0.00 C ATOM 547 SG CYS A 35 -2.681 -7.907 -1.388 1.00 0.00 S ATOM 0 H CYS A 35 -4.634 -8.626 0.118 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.680 -10.729 -1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.994 -9.048 0.622 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.414 -9.875 -0.810 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.655 -7.110 -1.430 1.00 0.00 H new ATOM 552 N SER A 36 -2.723 -11.130 1.858 1.00 0.00 N ATOM 553 CA SER A 36 -2.345 -12.129 2.860 1.00 0.00 C ATOM 554 C SER A 36 -1.872 -11.434 4.131 1.00 0.00 C ATOM 555 O SER A 36 -2.245 -11.808 5.242 1.00 0.00 O ATOM 556 CB SER A 36 -1.220 -13.029 2.339 1.00 0.00 C ATOM 557 OG SER A 36 -1.786 -14.163 1.694 1.00 0.00 O ATOM 0 H SER A 36 -2.673 -10.165 2.184 1.00 0.00 H new ATOM 0 HA SER A 36 -3.221 -12.742 3.072 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.590 -12.477 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.581 -13.346 3.163 1.00 0.00 H new ATOM 0 HG SER A 36 -2.231 -13.881 0.868 1.00 0.00 H new ATOM 563 N ASN A 37 -1.047 -10.410 3.945 1.00 0.00 N ATOM 564 CA ASN A 37 -0.516 -9.648 5.069 1.00 0.00 C ATOM 565 C ASN A 37 0.036 -8.318 4.572 1.00 0.00 C ATOM 566 O ASN A 37 1.052 -8.274 3.880 1.00 0.00 O ATOM 567 CB ASN A 37 0.601 -10.426 5.767 1.00 0.00 C ATOM 568 CG ASN A 37 0.008 -11.281 6.881 1.00 0.00 C ATOM 569 OD1 ASN A 37 -0.343 -10.772 7.945 1.00 0.00 O ATOM 570 ND2 ASN A 37 -0.128 -12.566 6.696 1.00 0.00 N ATOM 0 H ASN A 37 -0.732 -10.089 3.029 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.324 -9.473 5.780 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.122 -11.058 5.048 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.338 -9.735 6.177 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.525 -13.148 7.433 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.163 -12.988 5.814 1.00 0.00 H new ATOM 577 N GLU A 38 -0.651 -7.234 4.923 1.00 0.00 N ATOM 578 CA GLU A 38 -0.227 -5.901 4.497 1.00 0.00 C ATOM 579 C GLU A 38 -0.292 -5.790 2.975 1.00 0.00 C ATOM 580 O GLU A 38 0.677 -6.086 2.275 1.00 0.00 O ATOM 581 CB GLU A 38 1.206 -5.608 4.965 1.00 0.00 C ATOM 582 CG GLU A 38 1.169 -4.818 6.274 1.00 0.00 C ATOM 583 CD GLU A 38 1.246 -5.782 7.453 1.00 0.00 C ATOM 584 OE1 GLU A 38 2.330 -6.273 7.722 1.00 0.00 O ATOM 585 OE2 GLU A 38 0.219 -6.015 8.071 1.00 0.00 O ATOM 0 H GLU A 38 -1.495 -7.250 5.495 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.902 -5.173 4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.750 -6.542 5.108 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.739 -5.041 4.202 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.001 -4.115 6.310 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.253 -4.230 6.331 1.00 0.00 H new ATOM 592 N GLY A 39 -1.448 -5.362 2.474 1.00 0.00 N ATOM 593 CA GLY A 39 -1.637 -5.215 1.033 1.00 0.00 C ATOM 594 C GLY A 39 -1.552 -3.749 0.626 1.00 0.00 C ATOM 595 O GLY A 39 -2.385 -2.931 1.017 1.00 0.00 O ATOM 0 H GLY A 39 -2.261 -5.113 3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.879 -5.790 0.501 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.606 -5.622 0.745 1.00 0.00 H new ATOM 599 N LEU A 40 -0.528 -3.423 -0.157 1.00 0.00 N ATOM 600 CA LEU A 40 -0.331 -2.047 -0.607 1.00 0.00 C ATOM 601 C LEU A 40 -0.238 -1.984 -2.131 1.00 0.00 C ATOM 602 O LEU A 40 0.207 -2.928 -2.783 1.00 0.00 O ATOM 603 CB LEU A 40 0.947 -1.468 0.006 1.00 0.00 C ATOM 604 CG LEU A 40 1.322 -0.056 -0.453 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.219 0.928 -0.058 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.632 0.358 0.216 1.00 0.00 C ATOM 0 H LEU A 40 0.173 -4.085 -0.491 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.188 -1.458 -0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.837 -1.461 1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.775 -2.138 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 40 1.440 -0.047 -1.537 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.491 1.931 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.718 0.633 -0.530 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.097 0.922 1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.904 1.363 -0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.507 0.346 1.299 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.421 -0.340 -0.066 1.00 0.00 H new ATOM 618 N ILE A 41 -0.668 -0.855 -2.685 1.00 0.00 N ATOM 619 CA ILE A 41 -0.638 -0.656 -4.132 1.00 0.00 C ATOM 620 C ILE A 41 -0.186 0.774 -4.442 1.00 0.00 C ATOM 621 O ILE A 41 -0.371 1.687 -3.640 1.00 0.00 O ATOM 622 CB ILE A 41 -2.037 -0.921 -4.729 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.355 -2.416 -4.592 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.089 -0.525 -6.215 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.764 -2.705 -5.121 1.00 0.00 C ATOM 0 H ILE A 41 -1.040 -0.066 -2.157 1.00 0.00 H new ATOM 0 HA ILE A 41 0.068 -1.355 -4.580 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.769 -0.321 -4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.623 -3.004 -5.145 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.282 -2.717 -3.547 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.086 -0.722 -6.609 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.862 0.536 -6.317 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.356 -1.108 -6.773 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.980 -3.769 -5.019 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.492 -2.131 -4.549 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.823 -2.422 -6.172 1.00 0.00 H new ATOM 637 N PHE A 42 0.405 0.951 -5.619 1.00 0.00 N ATOM 638 CA PHE A 42 0.877 2.267 -6.034 1.00 0.00 C ATOM 639 C PHE A 42 0.330 2.622 -7.410 1.00 0.00 C ATOM 640 O PHE A 42 -0.368 1.830 -8.043 1.00 0.00 O ATOM 641 CB PHE A 42 2.402 2.301 -6.115 1.00 0.00 C ATOM 642 CG PHE A 42 3.008 2.375 -4.735 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.060 1.234 -3.928 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.545 3.583 -4.273 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.649 1.302 -2.661 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.131 3.650 -3.008 1.00 0.00 C ATOM 647 CZ PHE A 42 4.186 2.512 -2.203 1.00 0.00 C ATOM 0 H PHE A 42 0.568 0.207 -6.297 1.00 0.00 H new ATOM 0 HA PHE A 42 0.528 2.983 -5.290 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.764 1.411 -6.629 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.721 3.161 -6.704 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.646 0.302 -4.283 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.506 4.464 -4.896 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.690 0.422 -2.036 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.542 4.583 -2.652 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.643 2.564 -1.226 1.00 0.00 H new ATOM 657 N LYS A 43 0.679 3.818 -7.871 1.00 0.00 N ATOM 658 CA LYS A 43 0.244 4.279 -9.188 1.00 0.00 C ATOM 659 C LYS A 43 1.443 4.796 -9.971 1.00 0.00 C ATOM 660 O LYS A 43 2.395 5.302 -9.393 1.00 0.00 O ATOM 661 CB LYS A 43 -0.782 5.407 -9.068 1.00 0.00 C ATOM 662 CG LYS A 43 -1.681 5.418 -10.315 1.00 0.00 C ATOM 663 CD LYS A 43 -1.787 6.841 -10.868 1.00 0.00 C ATOM 664 CE LYS A 43 -1.892 6.789 -12.394 1.00 0.00 C ATOM 665 NZ LYS A 43 -3.326 6.820 -12.796 1.00 0.00 N ATOM 0 H LYS A 43 1.258 4.483 -7.358 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.215 3.435 -9.703 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.387 5.269 -8.172 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.274 6.366 -8.965 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.272 4.753 -11.075 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.672 5.042 -10.063 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.660 7.341 -10.450 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -0.914 7.423 -10.573 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -1.362 7.633 -12.834 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.417 5.883 -12.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.397 6.785 -13.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.819 6.001 -12.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.765 7.697 -12.449 1.00 0.00 H new ATOM 679 N LEU A 44 1.391 4.668 -11.291 1.00 0.00 N ATOM 680 CA LEU A 44 2.496 5.137 -12.126 1.00 0.00 C ATOM 681 C LEU A 44 1.983 6.086 -13.205 1.00 0.00 C ATOM 682 O LEU A 44 0.777 6.277 -13.361 1.00 0.00 O ATOM 683 CB LEU A 44 3.210 3.960 -12.791 1.00 0.00 C ATOM 684 CG LEU A 44 3.488 2.766 -11.874 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.200 1.968 -11.667 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.545 1.866 -12.518 1.00 0.00 C ATOM 0 H LEU A 44 0.612 4.252 -11.802 1.00 0.00 H new ATOM 0 HA LEU A 44 3.200 5.665 -11.483 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.608 3.619 -13.633 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.157 4.313 -13.199 1.00 0.00 H new ATOM 0 HG LEU A 44 3.851 3.125 -10.911 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.399 1.118 -11.014 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.445 2.608 -11.210 1.00 0.00 H new ATOM 0 HD13 LEU A 44 1.836 1.608 -12.629 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.744 1.015 -11.866 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.180 1.508 -13.481 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.464 2.433 -12.666 1.00 0.00 H new ATOM 698 N LYS A 45 2.915 6.683 -13.944 1.00 0.00 N ATOM 699 CA LYS A 45 2.548 7.620 -15.004 1.00 0.00 C ATOM 700 C LYS A 45 2.184 6.897 -16.306 1.00 0.00 C ATOM 701 O LYS A 45 1.784 7.532 -17.281 1.00 0.00 O ATOM 702 CB LYS A 45 3.703 8.582 -15.287 1.00 0.00 C ATOM 703 CG LYS A 45 3.700 9.708 -14.251 1.00 0.00 C ATOM 704 CD LYS A 45 4.896 10.632 -14.495 1.00 0.00 C ATOM 705 CE LYS A 45 4.495 12.080 -14.205 1.00 0.00 C ATOM 706 NZ LYS A 45 5.656 12.811 -13.625 1.00 0.00 N ATOM 0 H LYS A 45 3.918 6.538 -13.831 1.00 0.00 H new ATOM 0 HA LYS A 45 1.675 8.170 -14.653 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.652 8.046 -15.254 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.606 8.997 -16.290 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.771 10.274 -14.317 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.749 9.291 -13.245 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.730 10.340 -13.856 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.236 10.538 -15.526 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.166 12.568 -15.122 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.654 12.104 -13.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.383 13.795 -13.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.950 12.350 -12.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.446 12.799 -14.301 1.00 0.00 H new ATOM 720 N ARG A 46 2.318 5.568 -16.323 1.00 0.00 N ATOM 721 CA ARG A 46 1.989 4.801 -17.524 1.00 0.00 C ATOM 722 C ARG A 46 0.529 4.340 -17.507 1.00 0.00 C ATOM 723 O ARG A 46 0.175 3.360 -18.162 1.00 0.00 O ATOM 724 CB ARG A 46 2.893 3.571 -17.631 1.00 0.00 C ATOM 725 CG ARG A 46 3.037 3.169 -19.102 1.00 0.00 C ATOM 726 CD ARG A 46 4.309 3.791 -19.681 1.00 0.00 C ATOM 727 NE ARG A 46 4.847 2.957 -20.759 1.00 0.00 N ATOM 728 CZ ARG A 46 6.093 3.115 -21.228 1.00 0.00 C ATOM 729 NH1 ARG A 46 6.895 4.029 -20.735 1.00 0.00 N ATOM 730 NH2 ARG A 46 6.517 2.344 -22.191 1.00 0.00 N ATOM 0 H ARG A 46 2.646 5.011 -15.534 1.00 0.00 H new ATOM 0 HA ARG A 46 2.144 5.455 -18.382 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.872 3.788 -17.205 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.472 2.746 -17.057 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.078 2.083 -19.191 1.00 0.00 H new ATOM 0 HG3 ARG A 46 2.167 3.502 -19.668 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.092 4.789 -20.060 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.055 3.904 -18.895 1.00 0.00 H new ATOM 0 HE ARG A 46 4.255 2.233 -21.166 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.574 4.636 -19.981 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.839 4.133 -21.106 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.902 1.629 -22.580 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.463 2.456 -22.555 1.00 0.00 H new ATOM 744 N GLY A 47 -0.319 5.046 -16.754 1.00 0.00 N ATOM 745 CA GLY A 47 -1.729 4.680 -16.672 1.00 0.00 C ATOM 746 C GLY A 47 -1.882 3.277 -16.101 1.00 0.00 C ATOM 747 O GLY A 47 -2.537 2.417 -16.692 1.00 0.00 O ATOM 0 H GLY A 47 -0.056 5.862 -16.201 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.261 5.395 -16.044 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.182 4.728 -17.662 1.00 0.00 H new ATOM 751 N LYS A 48 -1.264 3.052 -14.946 1.00 0.00 N ATOM 752 CA LYS A 48 -1.331 1.742 -14.304 1.00 0.00 C ATOM 753 C LYS A 48 -0.993 1.855 -12.822 1.00 0.00 C ATOM 754 O LYS A 48 -0.783 2.949 -12.300 1.00 0.00 O ATOM 755 CB LYS A 48 -0.352 0.772 -14.971 1.00 0.00 C ATOM 756 CG LYS A 48 -1.060 0.031 -16.107 1.00 0.00 C ATOM 757 CD LYS A 48 -0.449 -1.361 -16.270 1.00 0.00 C ATOM 758 CE LYS A 48 -0.838 -2.233 -15.075 1.00 0.00 C ATOM 759 NZ LYS A 48 -0.543 -3.661 -15.386 1.00 0.00 N ATOM 0 H LYS A 48 -0.718 3.749 -14.440 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.347 1.364 -14.413 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.508 1.317 -15.359 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.026 0.059 -14.238 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.126 -0.051 -15.893 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.964 0.592 -17.036 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.799 -1.817 -17.196 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.636 -1.287 -16.342 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.286 -1.921 -14.188 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.898 -2.110 -14.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.807 -4.255 -14.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.089 -3.954 -16.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.473 -3.771 -15.580 1.00 0.00 H new ATOM 773 N GLU A 49 -0.947 0.708 -12.149 1.00 0.00 N ATOM 774 CA GLU A 49 -0.638 0.690 -10.723 1.00 0.00 C ATOM 775 C GLU A 49 0.295 -0.466 -10.388 1.00 0.00 C ATOM 776 O GLU A 49 0.287 -1.508 -11.044 1.00 0.00 O ATOM 777 CB GLU A 49 -1.920 0.551 -9.902 1.00 0.00 C ATOM 778 CG GLU A 49 -2.633 1.904 -9.833 1.00 0.00 C ATOM 779 CD GLU A 49 -4.142 1.687 -9.836 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.621 1.004 -10.728 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.799 2.205 -8.947 1.00 0.00 O ATOM 0 H GLU A 49 -1.117 -0.209 -12.562 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.146 1.631 -10.476 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.575 -0.194 -10.354 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.684 0.201 -8.897 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.334 2.439 -8.931 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.343 2.523 -10.682 1.00 0.00 H new ATOM 788 N ALA A 50 1.101 -0.262 -9.353 1.00 0.00 N ATOM 789 CA ALA A 50 2.050 -1.280 -8.916 1.00 0.00 C ATOM 790 C ALA A 50 1.596 -1.882 -7.590 1.00 0.00 C ATOM 791 O ALA A 50 0.780 -1.300 -6.881 1.00 0.00 O ATOM 792 CB ALA A 50 3.438 -0.660 -8.751 1.00 0.00 C ATOM 0 H ALA A 50 1.117 0.596 -8.802 1.00 0.00 H new ATOM 0 HA ALA A 50 2.095 -2.067 -9.669 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.142 -1.425 -8.424 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.768 -0.247 -9.704 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.395 0.135 -8.006 1.00 0.00 H new ATOM 798 N CYS A 51 2.125 -3.055 -7.261 1.00 0.00 N ATOM 799 CA CYS A 51 1.748 -3.718 -6.015 1.00 0.00 C ATOM 800 C CYS A 51 2.886 -3.669 -4.999 1.00 0.00 C ATOM 801 O CYS A 51 4.064 -3.645 -5.355 1.00 0.00 O ATOM 802 CB CYS A 51 1.375 -5.177 -6.278 1.00 0.00 C ATOM 803 SG CYS A 51 -0.324 -5.263 -6.902 1.00 0.00 S ATOM 0 H CYS A 51 2.805 -3.561 -7.828 1.00 0.00 H new ATOM 0 HA CYS A 51 0.887 -3.187 -5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.062 -5.614 -7.002 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.467 -5.758 -5.360 1.00 0.00 H new ATOM 808 N ALA A 52 2.508 -3.660 -3.723 1.00 0.00 N ATOM 809 CA ALA A 52 3.480 -3.621 -2.633 1.00 0.00 C ATOM 810 C ALA A 52 2.838 -4.149 -1.353 1.00 0.00 C ATOM 811 O ALA A 52 1.622 -4.313 -1.280 1.00 0.00 O ATOM 812 CB ALA A 52 3.974 -2.190 -2.399 1.00 0.00 C ATOM 0 H ALA A 52 1.535 -3.679 -3.418 1.00 0.00 H new ATOM 0 HA ALA A 52 4.330 -4.246 -2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.697 -2.183 -1.583 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.448 -1.816 -3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.129 -1.551 -2.140 1.00 0.00 H new ATOM 818 N LEU A 53 3.664 -4.430 -0.349 1.00 0.00 N ATOM 819 CA LEU A 53 3.146 -4.955 0.912 1.00 0.00 C ATOM 820 C LEU A 53 2.451 -3.850 1.716 1.00 0.00 C ATOM 821 O LEU A 53 1.232 -3.735 1.684 1.00 0.00 O ATOM 822 CB LEU A 53 4.282 -5.575 1.750 1.00 0.00 C ATOM 823 CG LEU A 53 4.490 -7.088 1.588 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.155 -7.819 1.753 1.00 0.00 C ATOM 825 CD2 LEU A 53 5.074 -7.381 0.201 1.00 0.00 C ATOM 0 H LEU A 53 4.676 -4.306 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 53 2.416 -5.730 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.213 -5.071 1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.087 -5.366 2.802 1.00 0.00 H new ATOM 0 HG LEU A 53 5.183 -7.438 2.353 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.311 -8.892 1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.749 -7.617 2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.453 -7.470 0.996 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.221 -8.455 0.088 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.386 -7.026 -0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 53 6.031 -6.870 0.094 1.00 0.00 H new ATOM 837 N ASP A 54 3.260 -3.055 2.433 1.00 0.00 N ATOM 838 CA ASP A 54 2.792 -1.939 3.279 1.00 0.00 C ATOM 839 C ASP A 54 3.794 -1.760 4.419 1.00 0.00 C ATOM 840 O ASP A 54 4.178 -2.725 5.079 1.00 0.00 O ATOM 841 CB ASP A 54 1.387 -2.175 3.887 1.00 0.00 C ATOM 842 CG ASP A 54 0.994 -1.008 4.795 1.00 0.00 C ATOM 843 OD1 ASP A 54 1.230 0.124 4.405 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.467 -1.266 5.863 1.00 0.00 O ATOM 0 H ASP A 54 4.274 -3.169 2.444 1.00 0.00 H new ATOM 0 HA ASP A 54 2.719 -1.054 2.647 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.653 -2.286 3.089 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.382 -3.104 4.456 1.00 0.00 H new ATOM 849 N THR A 55 4.214 -0.522 4.639 1.00 0.00 N ATOM 850 CA THR A 55 5.175 -0.234 5.702 1.00 0.00 C ATOM 851 C THR A 55 6.493 -0.980 5.466 1.00 0.00 C ATOM 852 O THR A 55 7.234 -1.265 6.406 1.00 0.00 O ATOM 853 CB THR A 55 4.611 -0.645 7.064 1.00 0.00 C ATOM 854 OG1 THR A 55 3.251 -0.241 7.153 1.00 0.00 O ATOM 855 CG2 THR A 55 5.419 0.026 8.177 1.00 0.00 C ATOM 0 H THR A 55 3.911 0.292 4.105 1.00 0.00 H new ATOM 0 HA THR A 55 5.362 0.840 5.692 1.00 0.00 H new ATOM 0 HB THR A 55 4.677 -1.728 7.173 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.888 -0.505 8.024 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.016 -0.267 9.146 1.00 0.00 H new ATOM 0 HG22 THR A 55 6.461 -0.285 8.108 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.355 1.109 8.071 1.00 0.00 H new ATOM 863 N VAL A 56 6.775 -1.294 4.202 1.00 0.00 N ATOM 864 CA VAL A 56 8.007 -2.008 3.856 1.00 0.00 C ATOM 865 C VAL A 56 9.238 -1.204 4.274 1.00 0.00 C ATOM 866 O VAL A 56 10.224 -1.751 4.767 1.00 0.00 O ATOM 867 CB VAL A 56 8.086 -2.254 2.341 1.00 0.00 C ATOM 868 CG1 VAL A 56 6.946 -3.170 1.896 1.00 0.00 C ATOM 869 CG2 VAL A 56 7.979 -0.923 1.593 1.00 0.00 C ATOM 0 H VAL A 56 6.176 -1.069 3.408 1.00 0.00 H new ATOM 0 HA VAL A 56 7.989 -2.960 4.387 1.00 0.00 H new ATOM 0 HB VAL A 56 9.041 -2.728 2.114 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.012 -3.337 0.821 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.022 -4.124 2.417 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.990 -2.702 2.132 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.036 -1.103 0.520 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.028 -0.447 1.831 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.797 -0.269 1.895 1.00 0.00 H new ATOM 879 N GLY A 57 9.166 0.100 4.041 1.00 0.00 N ATOM 880 CA GLY A 57 10.270 1.000 4.359 1.00 0.00 C ATOM 881 C GLY A 57 10.383 2.050 3.264 1.00 0.00 C ATOM 882 O GLY A 57 10.286 3.251 3.518 1.00 0.00 O ATOM 0 H GLY A 57 8.353 0.560 3.632 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.100 1.478 5.324 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.201 0.440 4.441 1.00 0.00 H new ATOM 886 N TRP A 58 10.555 1.575 2.031 1.00 0.00 N ATOM 887 CA TRP A 58 10.638 2.476 0.885 1.00 0.00 C ATOM 888 C TRP A 58 9.261 3.090 0.587 1.00 0.00 C ATOM 889 O TRP A 58 9.150 4.055 -0.166 1.00 0.00 O ATOM 890 CB TRP A 58 11.170 1.728 -0.349 1.00 0.00 C ATOM 891 CG TRP A 58 10.208 0.662 -0.786 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.324 -0.660 -0.519 1.00 0.00 C ATOM 893 CD2 TRP A 58 8.998 0.812 -1.578 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.254 -1.327 -1.094 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.412 -0.459 -1.760 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.361 1.922 -2.147 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.234 -0.621 -2.487 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.176 1.764 -2.882 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.614 0.494 -3.052 1.00 0.00 C ATOM 0 H TRP A 58 10.639 0.584 1.803 1.00 0.00 H new ATOM 0 HA TRP A 58 11.332 3.281 1.127 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.333 2.433 -1.164 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.136 1.279 -0.118 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.120 -1.119 0.049 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.107 -2.334 -1.033 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.785 2.907 -2.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.804 -1.604 -2.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.695 2.627 -3.319 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.702 0.377 -3.619 1.00 0.00 H new ATOM 910 N VAL A 59 8.215 2.533 1.200 1.00 0.00 N ATOM 911 CA VAL A 59 6.868 3.049 1.011 1.00 0.00 C ATOM 912 C VAL A 59 6.706 4.335 1.826 1.00 0.00 C ATOM 913 O VAL A 59 5.991 5.251 1.428 1.00 0.00 O ATOM 914 CB VAL A 59 5.841 1.991 1.468 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.433 2.593 1.570 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.823 0.835 0.464 1.00 0.00 C ATOM 0 H VAL A 59 8.279 1.730 1.826 1.00 0.00 H new ATOM 0 HA VAL A 59 6.698 3.269 -0.043 1.00 0.00 H new ATOM 0 HB VAL A 59 6.135 1.632 2.454 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.731 1.824 1.894 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.437 3.408 2.293 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.129 2.974 0.595 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.099 0.086 0.784 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.544 1.212 -0.520 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.813 0.383 0.412 1.00 0.00 H new ATOM 926 N GLN A 60 7.370 4.378 2.978 1.00 0.00 N ATOM 927 CA GLN A 60 7.286 5.543 3.856 1.00 0.00 C ATOM 928 C GLN A 60 7.784 6.795 3.149 1.00 0.00 C ATOM 929 O GLN A 60 7.130 7.834 3.184 1.00 0.00 O ATOM 930 CB GLN A 60 8.103 5.332 5.144 1.00 0.00 C ATOM 931 CG GLN A 60 7.877 3.922 5.728 1.00 0.00 C ATOM 932 CD GLN A 60 6.386 3.578 5.762 1.00 0.00 C ATOM 933 OE1 GLN A 60 5.666 3.973 6.678 1.00 0.00 O ATOM 934 NE2 GLN A 60 5.887 2.855 4.799 1.00 0.00 N ATOM 0 H GLN A 60 7.967 3.627 3.324 1.00 0.00 H new ATOM 0 HA GLN A 60 6.236 5.671 4.119 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.163 5.474 4.932 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.822 6.083 5.882 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.411 3.185 5.128 1.00 0.00 H new ATOM 0 HG3 GLN A 60 8.289 3.871 6.736 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.488 2.530 4.042 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.896 2.615 4.803 1.00 0.00 H new ATOM 943 N ARG A 61 8.940 6.696 2.499 1.00 0.00 N ATOM 944 CA ARG A 61 9.480 7.852 1.790 1.00 0.00 C ATOM 945 C ARG A 61 8.586 8.202 0.599 1.00 0.00 C ATOM 946 O ARG A 61 8.498 9.360 0.191 1.00 0.00 O ATOM 947 CB ARG A 61 10.924 7.603 1.326 1.00 0.00 C ATOM 948 CG ARG A 61 10.970 6.438 0.343 1.00 0.00 C ATOM 949 CD ARG A 61 12.412 5.948 0.198 1.00 0.00 C ATOM 950 NE ARG A 61 12.828 5.208 1.392 1.00 0.00 N ATOM 951 CZ ARG A 61 14.107 4.865 1.609 1.00 0.00 C ATOM 952 NH1 ARG A 61 15.050 5.181 0.755 1.00 0.00 N ATOM 953 NH2 ARG A 61 14.418 4.204 2.691 1.00 0.00 N ATOM 0 H ARG A 61 9.509 5.851 2.448 1.00 0.00 H new ATOM 0 HA ARG A 61 9.497 8.695 2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.322 8.502 0.854 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.558 7.387 2.186 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.333 5.627 0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.582 6.751 -0.626 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.498 5.309 -0.681 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.076 6.798 0.040 1.00 0.00 H new ATOM 0 HE ARG A 61 12.123 4.945 2.080 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.818 5.697 -0.093 1.00 0.00 H new ATOM 0 HH12 ARG A 61 16.016 4.911 0.939 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.692 3.953 3.362 1.00 0.00 H new ATOM 0 HH22 ARG A 61 15.387 3.938 2.866 1.00 0.00 H new ATOM 967 N HIS A 62 7.897 7.191 0.061 1.00 0.00 N ATOM 968 CA HIS A 62 6.987 7.411 -1.061 1.00 0.00 C ATOM 969 C HIS A 62 5.684 8.039 -0.576 1.00 0.00 C ATOM 970 O HIS A 62 5.160 8.968 -1.186 1.00 0.00 O ATOM 971 CB HIS A 62 6.652 6.091 -1.760 1.00 0.00 C ATOM 972 CG HIS A 62 7.737 5.729 -2.734 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.038 5.469 -2.338 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.724 5.581 -4.099 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.748 5.185 -3.445 1.00 0.00 C ATOM 976 NE2 HIS A 62 8.995 5.237 -4.546 1.00 0.00 N ATOM 0 H HIS A 62 7.952 6.224 0.381 1.00 0.00 H new ATOM 0 HA HIS A 62 7.488 8.080 -1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.538 5.298 -1.021 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.699 6.179 -2.282 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.393 5.489 -1.382 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.857 5.712 -4.730 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.801 4.944 -3.443 1.00 0.00 H new ATOM 984 N ARG A 63 5.165 7.510 0.525 1.00 0.00 N ATOM 985 CA ARG A 63 3.908 8.012 1.085 1.00 0.00 C ATOM 986 C ARG A 63 4.132 9.292 1.889 1.00 0.00 C ATOM 987 O ARG A 63 3.208 10.081 2.083 1.00 0.00 O ATOM 988 CB ARG A 63 3.231 6.955 1.969 1.00 0.00 C ATOM 989 CG ARG A 63 4.178 6.496 3.081 1.00 0.00 C ATOM 990 CD ARG A 63 3.762 7.133 4.410 1.00 0.00 C ATOM 991 NE ARG A 63 4.073 6.241 5.530 1.00 0.00 N ATOM 992 CZ ARG A 63 3.508 6.388 6.739 1.00 0.00 C ATOM 993 NH1 ARG A 63 2.644 7.347 6.973 1.00 0.00 N ATOM 994 NH2 ARG A 63 3.823 5.561 7.697 1.00 0.00 N ATOM 0 H ARG A 63 5.587 6.741 1.046 1.00 0.00 H new ATOM 0 HA ARG A 63 3.250 8.238 0.246 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.321 7.367 2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.934 6.100 1.361 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.156 5.409 3.165 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.203 6.776 2.838 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.279 8.084 4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 63 2.694 7.350 4.397 1.00 0.00 H new ATOM 0 HE ARG A 63 4.741 5.483 5.386 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.390 7.998 6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.226 7.442 7.898 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.493 4.811 7.524 1.00 0.00 H new ATOM 0 HH22 ARG A 63 3.400 5.664 8.619 1.00 0.00 H new ATOM 1008 N LYS A 64 5.366 9.506 2.340 1.00 0.00 N ATOM 1009 CA LYS A 64 5.678 10.716 3.095 1.00 0.00 C ATOM 1010 C LYS A 64 5.664 11.920 2.154 1.00 0.00 C ATOM 1011 O LYS A 64 5.334 13.036 2.555 1.00 0.00 O ATOM 1012 CB LYS A 64 7.056 10.603 3.757 1.00 0.00 C ATOM 1013 CG LYS A 64 7.309 11.830 4.638 1.00 0.00 C ATOM 1014 CD LYS A 64 8.597 11.625 5.440 1.00 0.00 C ATOM 1015 CE LYS A 64 9.175 12.985 5.835 1.00 0.00 C ATOM 1016 NZ LYS A 64 9.972 12.842 7.086 1.00 0.00 N ATOM 0 H LYS A 64 6.152 8.871 2.200 1.00 0.00 H new ATOM 0 HA LYS A 64 4.927 10.843 3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.108 9.695 4.358 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.831 10.525 2.994 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.391 12.724 4.020 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.468 11.986 5.314 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.392 11.032 6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.322 11.068 4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 64 9.804 13.372 5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 64 8.370 13.705 5.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 10.365 13.767 7.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 9.359 12.491 7.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 10.748 12.168 6.928 1.00 0.00 H new ATOM 1030 N MET A 65 6.021 11.674 0.892 1.00 0.00 N ATOM 1031 CA MET A 65 6.040 12.737 -0.108 1.00 0.00 C ATOM 1032 C MET A 65 4.726 12.750 -0.883 1.00 0.00 C ATOM 1033 O MET A 65 4.122 13.801 -1.096 1.00 0.00 O ATOM 1034 CB MET A 65 7.197 12.528 -1.086 1.00 0.00 C ATOM 1035 CG MET A 65 8.526 12.606 -0.330 1.00 0.00 C ATOM 1036 SD MET A 65 9.145 14.307 -0.360 1.00 0.00 S ATOM 1037 CE MET A 65 9.383 14.493 1.424 1.00 0.00 C ATOM 0 H MET A 65 6.298 10.757 0.543 1.00 0.00 H new ATOM 0 HA MET A 65 6.171 13.689 0.406 1.00 0.00 H new ATOM 0 HB2 MET A 65 7.102 11.559 -1.576 1.00 0.00 H new ATOM 0 HB3 MET A 65 7.167 13.286 -1.869 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.390 12.276 0.700 1.00 0.00 H new ATOM 0 HG3 MET A 65 9.255 11.935 -0.785 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.768 15.490 1.638 1.00 0.00 H new ATOM 0 HE2 MET A 65 8.430 14.355 1.935 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.095 13.746 1.776 1.00 0.00 H new ATOM 1047 N LEU A 66 4.290 11.563 -1.299 1.00 0.00 N ATOM 1048 CA LEU A 66 3.042 11.434 -2.046 1.00 0.00 C ATOM 1049 C LEU A 66 1.888 11.150 -1.090 1.00 0.00 C ATOM 1050 O LEU A 66 2.076 11.075 0.122 1.00 0.00 O ATOM 1051 CB LEU A 66 3.134 10.299 -3.068 1.00 0.00 C ATOM 1052 CG LEU A 66 4.063 10.561 -4.257 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.591 11.807 -5.008 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.493 10.785 -3.758 1.00 0.00 C ATOM 0 H LEU A 66 4.778 10.683 -1.133 1.00 0.00 H new ATOM 0 HA LEU A 66 2.865 12.372 -2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.472 9.398 -2.556 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.134 10.093 -3.449 1.00 0.00 H new ATOM 0 HG LEU A 66 4.042 9.699 -4.924 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.252 11.994 -5.854 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.574 11.651 -5.369 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.610 12.665 -4.337 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.150 10.971 -4.608 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.514 11.645 -3.088 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.834 9.899 -3.222 1.00 0.00 H new ATOM 1066 N ARG A 67 0.691 10.994 -1.646 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.483 10.720 -0.822 1.00 0.00 C ATOM 1068 C ARG A 67 -1.407 9.724 -1.514 1.00 0.00 C ATOM 1069 O ARG A 67 -1.116 9.242 -2.609 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.257 12.010 -0.538 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.618 12.691 -1.859 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.716 13.728 -1.617 1.00 0.00 C ATOM 1073 NE ARG A 67 -3.847 13.130 -0.903 1.00 0.00 N ATOM 1074 CZ ARG A 67 -4.776 13.875 -0.285 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -4.712 15.186 -0.294 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -5.760 13.286 0.336 1.00 0.00 N ATOM 0 H ARG A 67 0.508 11.051 -2.648 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.135 10.294 0.119 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.162 11.787 0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.655 12.680 0.076 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.737 13.171 -2.285 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -1.957 11.949 -2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.315 14.561 -1.040 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.055 14.134 -2.570 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.931 12.114 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.946 15.656 -0.777 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.428 15.735 0.182 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -5.818 12.268 0.349 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -6.471 13.844 0.809 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.526 9.418 -0.856 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.500 8.470 -1.402 1.00 0.00 C ATOM 1092 C HIS A 68 -3.885 8.843 -2.832 1.00 0.00 C ATOM 1093 O HIS A 68 -4.246 9.985 -3.118 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.765 8.442 -0.536 1.00 0.00 C ATOM 1095 CG HIS A 68 -5.296 7.037 -0.452 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -6.386 6.611 -1.194 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -4.895 5.948 0.284 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -6.602 5.318 -0.892 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -5.722 4.865 0.004 1.00 0.00 N ATOM 0 H HIS A 68 -2.780 9.810 0.051 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.035 7.484 -1.403 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.541 8.816 0.463 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.522 9.101 -0.961 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.065 5.935 0.974 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -7.391 4.719 -1.322 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -5.668 3.926 0.399 1.00 0.00 H new ATOM 1107 N CYS A 69 -3.796 7.864 -3.723 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.129 8.088 -5.128 1.00 0.00 C ATOM 1109 C CYS A 69 -5.582 8.564 -5.271 1.00 0.00 C ATOM 1110 O CYS A 69 -6.433 8.214 -4.454 1.00 0.00 O ATOM 1111 CB CYS A 69 -3.940 6.802 -5.933 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.209 6.282 -5.835 1.00 0.00 S ATOM 0 H CYS A 69 -3.499 6.913 -3.503 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.460 8.858 -5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.590 6.018 -5.544 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.224 6.965 -6.973 1.00 0.00 H new