USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=11 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 36 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 ASN : amide:sc= -0.0252 X(o=-0.025,f=-0.025) USER MOD Set 2.1: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 30 ASN : amide:sc= -0.721 K(o=-0.72,f=-2.6!) USER MOD Set 2.3: A 68 HIS : no HE2:sc= 0 K(o=-0.72,f=-2.2) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.53) USER MOD Single : A 31 THR OG1 : rot -66:sc= 0.739 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -52:sc= 1.18 USER MOD Single : A 35 CYS SG : rot 180:sc= 0.0533 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+ -171:sc= 0 (180deg=-0.137) USER MOD Single : A 55 THR OG1 : rot -65:sc= 1.16 USER MOD Single : A 60 GLN : amide:sc= -1.93 K(o=-1.9,f=-6.5!) USER MOD Single : A 62 HIS : no HE2:sc= -11.9! C(o=-12!,f=-20!) 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 ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.958 -8.738 -6.560 1.00 0.00 N ATOM 177 CA CYS A 12 -0.073 -9.120 -7.658 1.00 0.00 C ATOM 178 C CYS A 12 0.914 -10.187 -7.196 1.00 0.00 C ATOM 179 O CYS A 12 0.879 -10.633 -6.050 1.00 0.00 O ATOM 180 CB CYS A 12 0.722 -7.914 -8.161 1.00 0.00 C ATOM 181 SG CYS A 12 -0.404 -6.559 -8.575 1.00 0.00 S ATOM 0 HA CYS A 12 -0.696 -9.509 -8.463 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.429 -7.590 -7.397 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.306 -8.193 -9.038 1.00 0.00 H new ATOM 186 N PHE A 13 1.805 -10.579 -8.102 1.00 0.00 N ATOM 187 CA PHE A 13 2.814 -11.582 -7.782 1.00 0.00 C ATOM 188 C PHE A 13 4.153 -10.901 -7.533 1.00 0.00 C ATOM 189 O PHE A 13 4.881 -11.244 -6.600 1.00 0.00 O ATOM 190 CB PHE A 13 2.968 -12.580 -8.935 1.00 0.00 C ATOM 191 CG PHE A 13 3.269 -13.953 -8.381 1.00 0.00 C ATOM 192 CD1 PHE A 13 4.582 -14.300 -8.044 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.233 -14.879 -8.206 1.00 0.00 C ATOM 194 CE1 PHE A 13 4.860 -15.574 -7.532 1.00 0.00 C ATOM 195 CE2 PHE A 13 2.510 -16.151 -7.692 1.00 0.00 C ATOM 196 CZ PHE A 13 3.824 -16.499 -7.355 1.00 0.00 C ATOM 0 H PHE A 13 1.849 -10.221 -9.056 1.00 0.00 H new ATOM 0 HA PHE A 13 2.495 -12.117 -6.888 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.054 -12.609 -9.529 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.771 -12.261 -9.600 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.381 -13.586 -8.179 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.220 -14.611 -8.468 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.874 -15.843 -7.274 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.710 -16.864 -7.555 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.038 -17.481 -6.959 1.00 0.00 H new ATOM 206 N SER A 14 4.463 -9.925 -8.380 1.00 0.00 N ATOM 207 CA SER A 14 5.711 -9.182 -8.254 1.00 0.00 C ATOM 208 C SER A 14 5.434 -7.784 -7.710 1.00 0.00 C ATOM 209 O SER A 14 4.805 -6.959 -8.374 1.00 0.00 O ATOM 210 CB SER A 14 6.400 -9.061 -9.612 1.00 0.00 C ATOM 211 OG SER A 14 7.806 -8.975 -9.421 1.00 0.00 O ATOM 0 H SER A 14 3.871 -9.631 -9.157 1.00 0.00 H new ATOM 0 HA SER A 14 6.362 -9.722 -7.567 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.158 -9.923 -10.233 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.038 -8.178 -10.138 1.00 0.00 H new ATOM 0 HG SER A 14 8.250 -8.899 -10.291 1.00 0.00 H new ATOM 217 N PHE A 15 5.903 -7.529 -6.493 1.00 0.00 N ATOM 218 CA PHE A 15 5.689 -6.228 -5.865 1.00 0.00 C ATOM 219 C PHE A 15 6.870 -5.301 -6.147 1.00 0.00 C ATOM 220 O PHE A 15 7.833 -5.684 -6.809 1.00 0.00 O ATOM 221 CB PHE A 15 5.526 -6.386 -4.345 1.00 0.00 C ATOM 222 CG PHE A 15 4.149 -6.939 -3.975 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.332 -7.590 -4.922 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.698 -6.804 -2.655 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.083 -8.094 -4.546 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.446 -7.309 -2.283 1.00 0.00 C ATOM 227 CZ PHE A 15 1.639 -7.954 -3.228 1.00 0.00 C ATOM 0 H PHE A 15 6.427 -8.196 -5.927 1.00 0.00 H new ATOM 0 HA PHE A 15 4.780 -5.796 -6.283 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.300 -7.053 -3.964 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.671 -5.420 -3.862 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.672 -7.700 -5.941 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.318 -6.309 -1.922 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.461 -8.592 -5.275 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.102 -7.201 -1.265 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.674 -8.343 -2.939 1.00 0.00 H new ATOM 237 N ALA A 16 6.782 -4.078 -5.634 1.00 0.00 N ATOM 238 CA ALA A 16 7.846 -3.097 -5.832 1.00 0.00 C ATOM 239 C ALA A 16 8.825 -3.132 -4.658 1.00 0.00 C ATOM 240 O ALA A 16 9.141 -2.106 -4.057 1.00 0.00 O ATOM 241 CB ALA A 16 7.254 -1.689 -5.957 1.00 0.00 C ATOM 0 H ALA A 16 5.992 -3.743 -5.082 1.00 0.00 H new ATOM 0 HA ALA A 16 8.376 -3.348 -6.751 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.058 -0.968 -6.104 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.575 -1.654 -6.809 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.707 -1.442 -5.047 1.00 0.00 H new ATOM 247 N GLU A 17 9.299 -4.334 -4.331 1.00 0.00 N ATOM 248 CA GLU A 17 10.236 -4.514 -3.213 1.00 0.00 C ATOM 249 C GLU A 17 11.369 -3.486 -3.242 1.00 0.00 C ATOM 250 O GLU A 17 11.708 -2.891 -2.219 1.00 0.00 O ATOM 251 CB GLU A 17 10.840 -5.921 -3.242 1.00 0.00 C ATOM 252 CG GLU A 17 11.458 -6.190 -4.615 1.00 0.00 C ATOM 253 CD GLU A 17 11.731 -7.681 -4.768 1.00 0.00 C ATOM 254 OE1 GLU A 17 10.886 -8.463 -4.362 1.00 0.00 O ATOM 255 OE2 GLU A 17 12.780 -8.022 -5.290 1.00 0.00 O ATOM 0 H GLU A 17 9.054 -5.196 -4.819 1.00 0.00 H new ATOM 0 HA GLU A 17 9.665 -4.371 -2.296 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.599 -6.017 -2.466 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.070 -6.662 -3.028 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.784 -5.851 -5.401 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.385 -5.627 -4.725 1.00 0.00 H new ATOM 262 N GLN A 18 11.948 -3.281 -4.421 1.00 0.00 N ATOM 263 CA GLN A 18 13.042 -2.318 -4.567 1.00 0.00 C ATOM 264 C GLN A 18 13.543 -2.290 -6.008 1.00 0.00 C ATOM 265 O GLN A 18 14.310 -3.156 -6.429 1.00 0.00 O ATOM 266 CB GLN A 18 14.211 -2.682 -3.643 1.00 0.00 C ATOM 267 CG GLN A 18 14.887 -1.403 -3.144 1.00 0.00 C ATOM 268 CD GLN A 18 15.770 -0.830 -4.245 1.00 0.00 C ATOM 269 OE1 GLN A 18 16.644 -1.520 -4.772 1.00 0.00 O ATOM 270 NE2 GLN A 18 15.594 0.404 -4.631 1.00 0.00 N ATOM 0 H GLN A 18 11.684 -3.761 -5.282 1.00 0.00 H new ATOM 0 HA GLN A 18 12.657 -1.335 -4.295 1.00 0.00 H new ATOM 0 HB2 GLN A 18 13.851 -3.269 -2.798 1.00 0.00 H new ATOM 0 HB3 GLN A 18 14.931 -3.302 -4.177 1.00 0.00 H new ATOM 0 HG2 GLN A 18 14.134 -0.672 -2.850 1.00 0.00 H new ATOM 0 HG3 GLN A 18 15.485 -1.617 -2.258 1.00 0.00 H new ATOM 0 HE21 GLN A 18 14.871 0.976 -4.196 1.00 0.00 H new ATOM 0 HE22 GLN A 18 16.180 0.796 -5.368 1.00 0.00 H new ATOM 279 N GLU A 19 13.106 -1.280 -6.759 1.00 0.00 N ATOM 280 CA GLU A 19 13.521 -1.141 -8.157 1.00 0.00 C ATOM 281 C GLU A 19 12.817 0.044 -8.814 1.00 0.00 C ATOM 282 O GLU A 19 13.398 0.744 -9.642 1.00 0.00 O ATOM 283 CB GLU A 19 13.193 -2.409 -8.954 1.00 0.00 C ATOM 284 CG GLU A 19 11.725 -2.784 -8.741 1.00 0.00 C ATOM 285 CD GLU A 19 11.493 -4.219 -9.200 1.00 0.00 C ATOM 286 OE1 GLU A 19 11.710 -4.487 -10.371 1.00 0.00 O ATOM 287 OE2 GLU A 19 11.103 -5.029 -8.376 1.00 0.00 O ATOM 0 H GLU A 19 12.472 -0.553 -6.429 1.00 0.00 H new ATOM 0 HA GLU A 19 14.599 -0.977 -8.162 1.00 0.00 H new ATOM 0 HB2 GLU A 19 13.387 -2.245 -10.014 1.00 0.00 H new ATOM 0 HB3 GLU A 19 13.838 -3.228 -8.635 1.00 0.00 H new ATOM 0 HG2 GLU A 19 11.462 -2.681 -7.688 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.081 -2.104 -9.299 1.00 0.00 H new ATOM 294 N ILE A 20 11.556 0.250 -8.445 1.00 0.00 N ATOM 295 CA ILE A 20 10.773 1.344 -9.015 1.00 0.00 C ATOM 296 C ILE A 20 10.727 2.550 -8.045 1.00 0.00 C ATOM 297 O ILE A 20 10.064 2.491 -7.009 1.00 0.00 O ATOM 298 CB ILE A 20 9.350 0.852 -9.329 1.00 0.00 C ATOM 299 CG1 ILE A 20 8.574 1.962 -10.043 1.00 0.00 C ATOM 300 CG2 ILE A 20 8.623 0.448 -8.038 1.00 0.00 C ATOM 301 CD1 ILE A 20 7.190 1.449 -10.451 1.00 0.00 C ATOM 0 H ILE A 20 11.058 -0.319 -7.761 1.00 0.00 H new ATOM 0 HA ILE A 20 11.249 1.673 -9.938 1.00 0.00 H new ATOM 0 HB ILE A 20 9.412 -0.023 -9.976 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.472 2.827 -9.387 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.123 2.293 -10.924 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.618 0.103 -8.279 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.174 -0.354 -7.546 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.561 1.308 -7.371 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.643 2.243 -10.959 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.301 0.598 -11.123 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.640 1.140 -9.562 1.00 0.00 H new ATOM 313 N PRO A 21 11.440 3.656 -8.350 1.00 0.00 N ATOM 314 CA PRO A 21 11.461 4.846 -7.473 1.00 0.00 C ATOM 315 C PRO A 21 10.323 5.828 -7.763 1.00 0.00 C ATOM 316 O PRO A 21 9.426 5.545 -8.554 1.00 0.00 O ATOM 317 CB PRO A 21 12.804 5.473 -7.825 1.00 0.00 C ATOM 318 CG PRO A 21 13.169 5.001 -9.231 1.00 0.00 C ATOM 319 CD PRO A 21 12.270 3.804 -9.566 1.00 0.00 C ATOM 0 HA PRO A 21 11.332 4.589 -6.422 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.742 6.561 -7.788 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.568 5.173 -7.108 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.023 5.803 -9.954 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.220 4.716 -9.278 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.660 3.993 -10.450 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.854 2.906 -9.767 1.00 0.00 H new ATOM 327 N LEU A 22 10.383 6.994 -7.116 1.00 0.00 N ATOM 328 CA LEU A 22 9.357 8.022 -7.313 1.00 0.00 C ATOM 329 C LEU A 22 9.340 8.496 -8.761 1.00 0.00 C ATOM 330 O LEU A 22 8.299 8.894 -9.284 1.00 0.00 O ATOM 331 CB LEU A 22 9.587 9.232 -6.395 1.00 0.00 C ATOM 332 CG LEU A 22 9.029 9.119 -4.966 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.531 8.817 -5.025 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.740 8.009 -4.191 1.00 0.00 C ATOM 0 H LEU A 22 11.121 7.249 -6.459 1.00 0.00 H new ATOM 0 HA LEU A 22 8.398 7.568 -7.063 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.660 9.413 -6.330 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.144 10.109 -6.867 1.00 0.00 H new ATOM 0 HG LEU A 22 9.198 10.066 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.136 8.737 -4.012 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.018 9.621 -5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.370 7.877 -5.553 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.329 7.948 -3.183 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.593 7.057 -4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.806 8.230 -4.135 1.00 0.00 H new ATOM 346 N ARG A 23 10.498 8.438 -9.412 1.00 0.00 N ATOM 347 CA ARG A 23 10.591 8.853 -10.810 1.00 0.00 C ATOM 348 C ARG A 23 9.646 8.025 -11.688 1.00 0.00 C ATOM 349 O ARG A 23 9.298 8.429 -12.797 1.00 0.00 O ATOM 350 CB ARG A 23 12.023 8.681 -11.324 1.00 0.00 C ATOM 351 CG ARG A 23 12.926 9.734 -10.680 1.00 0.00 C ATOM 352 CD ARG A 23 14.078 10.067 -11.629 1.00 0.00 C ATOM 353 NE ARG A 23 15.214 9.173 -11.397 1.00 0.00 N ATOM 354 CZ ARG A 23 15.998 9.281 -10.315 1.00 0.00 C ATOM 355 NH1 ARG A 23 15.781 10.203 -9.407 1.00 0.00 N ATOM 356 NH2 ARG A 23 16.996 8.454 -10.161 1.00 0.00 N ATOM 0 H ARG A 23 11.374 8.113 -9.002 1.00 0.00 H new ATOM 0 HA ARG A 23 10.305 9.903 -10.864 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.387 7.681 -11.089 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.046 8.782 -12.409 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.352 10.634 -10.458 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.317 9.363 -9.733 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.743 9.976 -12.662 1.00 0.00 H new ATOM 0 HD3 ARG A 23 14.388 11.102 -11.484 1.00 0.00 H new ATOM 0 HE ARG A 23 15.416 8.444 -12.081 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.004 10.854 -9.517 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.389 10.268 -8.591 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.174 7.733 -10.861 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.598 8.528 -9.341 1.00 0.00 H new ATOM 370 N ALA A 24 9.236 6.857 -11.182 1.00 0.00 N ATOM 371 CA ALA A 24 8.337 5.984 -11.930 1.00 0.00 C ATOM 372 C ALA A 24 6.954 5.955 -11.288 1.00 0.00 C ATOM 373 O ALA A 24 5.940 5.802 -11.969 1.00 0.00 O ATOM 374 CB ALA A 24 8.895 4.561 -11.954 1.00 0.00 C ATOM 0 H ALA A 24 9.511 6.500 -10.267 1.00 0.00 H new ATOM 0 HA ALA A 24 8.255 6.373 -12.945 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.219 3.915 -12.514 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.875 4.562 -12.432 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.990 4.190 -10.933 1.00 0.00 H new ATOM 380 N ILE A 25 6.925 6.090 -9.964 1.00 0.00 N ATOM 381 CA ILE A 25 5.665 6.064 -9.228 1.00 0.00 C ATOM 382 C ILE A 25 5.121 7.479 -9.063 1.00 0.00 C ATOM 383 O ILE A 25 5.849 8.462 -9.203 1.00 0.00 O ATOM 384 CB ILE A 25 5.857 5.423 -7.847 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.668 4.130 -7.987 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.494 5.088 -7.241 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.050 3.603 -6.603 1.00 0.00 C ATOM 0 H ILE A 25 7.754 6.218 -9.383 1.00 0.00 H new ATOM 0 HA ILE A 25 4.952 5.468 -9.797 1.00 0.00 H new ATOM 0 HB ILE A 25 6.386 6.123 -7.201 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.085 3.381 -8.523 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.566 4.316 -8.576 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.634 4.633 -6.260 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.908 6.001 -7.137 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.967 4.391 -7.893 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.626 2.684 -6.710 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.650 4.349 -6.083 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.146 3.400 -6.029 1.00 0.00 H new ATOM 399 N LEU A 26 3.825 7.567 -8.792 1.00 0.00 N ATOM 400 CA LEU A 26 3.176 8.869 -8.639 1.00 0.00 C ATOM 401 C LEU A 26 2.358 8.965 -7.351 1.00 0.00 C ATOM 402 O LEU A 26 2.294 10.021 -6.725 1.00 0.00 O ATOM 403 CB LEU A 26 2.253 9.132 -9.825 1.00 0.00 C ATOM 404 CG LEU A 26 2.951 9.183 -11.183 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.926 9.508 -12.266 1.00 0.00 C ATOM 406 CD2 LEU A 26 4.030 10.267 -11.160 1.00 0.00 C ATOM 0 H LEU A 26 3.206 6.765 -8.674 1.00 0.00 H new ATOM 0 HA LEU A 26 3.969 9.615 -8.594 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.491 8.353 -9.853 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.737 10.078 -9.662 1.00 0.00 H new ATOM 0 HG LEU A 26 3.411 8.218 -11.394 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.421 9.545 -13.236 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.156 8.737 -12.281 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.468 10.474 -12.055 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.529 10.304 -12.128 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.571 11.233 -10.951 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.760 10.037 -10.384 1.00 0.00 H new ATOM 418 N CYS A 27 1.711 7.868 -6.975 1.00 0.00 N ATOM 419 CA CYS A 27 0.876 7.865 -5.774 1.00 0.00 C ATOM 420 C CYS A 27 0.779 6.441 -5.211 1.00 0.00 C ATOM 421 O CYS A 27 0.979 5.466 -5.930 1.00 0.00 O ATOM 422 CB CYS A 27 -0.527 8.405 -6.148 1.00 0.00 C ATOM 423 SG CYS A 27 -1.738 8.144 -4.830 1.00 0.00 S ATOM 0 H CYS A 27 1.745 6.979 -7.475 1.00 0.00 H new ATOM 0 HA CYS A 27 1.315 8.502 -5.006 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.457 9.470 -6.368 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.872 7.914 -7.058 1.00 0.00 H new ATOM 428 N TYR A 28 0.449 6.333 -3.920 1.00 0.00 N ATOM 429 CA TYR A 28 0.308 5.021 -3.297 1.00 0.00 C ATOM 430 C TYR A 28 -1.037 4.903 -2.572 1.00 0.00 C ATOM 431 O TYR A 28 -1.635 5.901 -2.170 1.00 0.00 O ATOM 432 CB TYR A 28 1.504 4.718 -2.360 1.00 0.00 C ATOM 433 CG TYR A 28 1.201 4.982 -0.892 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.626 6.196 -0.494 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.499 4.001 0.062 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.349 6.426 0.861 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.223 4.230 1.416 1.00 0.00 C ATOM 438 CZ TYR A 28 0.647 5.443 1.816 1.00 0.00 C ATOM 439 OH TYR A 28 0.374 5.671 3.149 1.00 0.00 O ATOM 0 H TYR A 28 0.278 7.124 -3.299 1.00 0.00 H new ATOM 0 HA TYR A 28 0.319 4.265 -4.082 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.797 3.675 -2.482 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.357 5.326 -2.663 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.397 6.953 -1.229 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.943 3.066 -0.247 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.094 7.361 1.170 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.454 3.473 2.151 1.00 0.00 H new ATOM 0 HH TYR A 28 0.640 4.889 3.676 1.00 0.00 H new ATOM 449 N ARG A 29 -1.488 3.668 -2.409 1.00 0.00 N ATOM 450 CA ARG A 29 -2.754 3.412 -1.722 1.00 0.00 C ATOM 451 C ARG A 29 -2.835 1.955 -1.274 1.00 0.00 C ATOM 452 O ARG A 29 -2.576 1.037 -2.052 1.00 0.00 O ATOM 453 CB ARG A 29 -3.956 3.737 -2.625 1.00 0.00 C ATOM 454 CG ARG A 29 -3.708 3.230 -4.049 1.00 0.00 C ATOM 455 CD ARG A 29 -4.959 3.460 -4.898 1.00 0.00 C ATOM 456 NE ARG A 29 -6.135 2.862 -4.259 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.391 1.547 -4.326 1.00 0.00 C ATOM 458 NH1 ARG A 29 -5.592 0.729 -4.967 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.456 1.074 -3.738 1.00 0.00 N ATOM 0 H ARG A 29 -1.005 2.832 -2.738 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.789 4.063 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.858 3.277 -2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.127 4.813 -2.640 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.857 3.750 -4.488 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.458 2.169 -4.030 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.119 4.529 -5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.817 3.027 -5.888 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.779 3.465 -3.747 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.756 1.089 -5.428 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.806 -0.268 -5.005 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.082 1.702 -3.235 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.662 0.076 -3.782 1.00 0.00 H new ATOM 473 N ASN A 30 -3.201 1.753 -0.010 1.00 0.00 N ATOM 474 CA ASN A 30 -3.316 0.401 0.536 1.00 0.00 C ATOM 475 C ASN A 30 -4.399 -0.377 -0.201 1.00 0.00 C ATOM 476 O ASN A 30 -5.214 0.199 -0.924 1.00 0.00 O ATOM 477 CB ASN A 30 -3.662 0.451 2.025 1.00 0.00 C ATOM 478 CG ASN A 30 -4.916 1.296 2.230 1.00 0.00 C ATOM 479 OD1 ASN A 30 -5.977 0.985 1.690 1.00 0.00 O ATOM 480 ND2 ASN A 30 -4.855 2.356 2.988 1.00 0.00 N ATOM 0 H ASN A 30 -3.421 2.499 0.650 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.356 -0.098 0.406 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.824 -0.558 2.405 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.830 0.874 2.588 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.687 2.928 3.133 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.975 2.613 3.435 1.00 0.00 H new ATOM 487 N THR A 31 -4.402 -1.695 -0.014 1.00 0.00 N ATOM 488 CA THR A 31 -5.398 -2.537 -0.671 1.00 0.00 C ATOM 489 C THR A 31 -5.838 -3.677 0.250 1.00 0.00 C ATOM 490 O THR A 31 -5.717 -4.857 -0.085 1.00 0.00 O ATOM 491 CB THR A 31 -4.827 -3.119 -1.971 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.790 -3.976 -2.564 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.554 -3.916 -1.671 1.00 0.00 C ATOM 0 H THR A 31 -3.738 -2.196 0.576 1.00 0.00 H new ATOM 0 HA THR A 31 -6.265 -1.918 -0.902 1.00 0.00 H new ATOM 0 HB THR A 31 -4.587 -2.304 -2.654 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.931 -4.757 -1.989 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.154 -4.326 -2.599 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.813 -3.260 -1.215 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.788 -4.730 -0.985 1.00 0.00 H new ATOM 501 N SER A 32 -6.371 -3.306 1.417 1.00 0.00 N ATOM 502 CA SER A 32 -6.849 -4.296 2.389 1.00 0.00 C ATOM 503 C SER A 32 -5.789 -5.359 2.674 1.00 0.00 C ATOM 504 O SER A 32 -4.686 -5.325 2.127 1.00 0.00 O ATOM 505 CB SER A 32 -8.101 -4.993 1.859 1.00 0.00 C ATOM 506 OG SER A 32 -9.242 -4.194 2.146 1.00 0.00 O ATOM 0 H SER A 32 -6.482 -2.336 1.711 1.00 0.00 H new ATOM 0 HA SER A 32 -7.073 -3.761 3.312 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.015 -5.152 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.206 -5.976 2.319 1.00 0.00 H new ATOM 0 HG SER A 32 -10.046 -4.638 1.805 1.00 0.00 H new ATOM 512 N SER A 33 -6.147 -6.315 3.528 1.00 0.00 N ATOM 513 CA SER A 33 -5.233 -7.401 3.868 1.00 0.00 C ATOM 514 C SER A 33 -5.605 -8.672 3.101 1.00 0.00 C ATOM 515 O SER A 33 -5.289 -9.784 3.526 1.00 0.00 O ATOM 516 CB SER A 33 -5.282 -7.693 5.368 1.00 0.00 C ATOM 517 OG SER A 33 -4.473 -6.747 6.056 1.00 0.00 O ATOM 0 H SER A 33 -7.054 -6.360 3.993 1.00 0.00 H new ATOM 0 HA SER A 33 -4.225 -7.091 3.592 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.310 -7.640 5.727 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.927 -8.705 5.565 1.00 0.00 H new ATOM 0 HG SER A 33 -3.579 -6.728 5.655 1.00 0.00 H new ATOM 523 N ILE A 34 -6.285 -8.496 1.965 1.00 0.00 N ATOM 524 CA ILE A 34 -6.699 -9.633 1.145 1.00 0.00 C ATOM 525 C ILE A 34 -5.477 -10.411 0.664 1.00 0.00 C ATOM 526 O ILE A 34 -5.477 -11.642 0.636 1.00 0.00 O ATOM 527 CB ILE A 34 -7.542 -9.162 -0.071 1.00 0.00 C ATOM 528 CG1 ILE A 34 -7.688 -10.297 -1.102 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.884 -7.958 -0.761 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.089 -10.273 -1.695 1.00 0.00 C ATOM 0 H ILE A 34 -6.558 -7.585 1.596 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.318 -10.287 1.760 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.524 -8.875 0.305 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.946 -10.181 -1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.500 -11.260 -0.627 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.494 -7.647 -1.609 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.800 -7.134 -0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.890 -8.238 -1.111 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.189 -11.077 -2.424 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.823 -10.410 -0.901 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.260 -9.315 -2.186 1.00 0.00 H new ATOM 542 N CYS A 35 -4.450 -9.680 0.263 1.00 0.00 N ATOM 543 CA CYS A 35 -3.234 -10.311 -0.248 1.00 0.00 C ATOM 544 C CYS A 35 -2.667 -11.311 0.760 1.00 0.00 C ATOM 545 O CYS A 35 -2.419 -12.472 0.433 1.00 0.00 O ATOM 546 CB CYS A 35 -2.163 -9.264 -0.564 1.00 0.00 C ATOM 547 SG CYS A 35 -2.839 -7.974 -1.648 1.00 0.00 S ATOM 0 H CYS A 35 -4.428 -8.660 0.279 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.506 -10.837 -1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.799 -8.817 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.309 -9.742 -1.045 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.917 -7.094 -1.903 1.00 0.00 H new ATOM 552 N SER A 36 -2.471 -10.846 1.985 1.00 0.00 N ATOM 553 CA SER A 36 -1.936 -11.704 3.041 1.00 0.00 C ATOM 554 C SER A 36 -2.049 -11.013 4.397 1.00 0.00 C ATOM 555 O SER A 36 -2.885 -11.373 5.226 1.00 0.00 O ATOM 556 CB SER A 36 -0.469 -12.040 2.766 1.00 0.00 C ATOM 557 OG SER A 36 0.093 -12.661 3.914 1.00 0.00 O ATOM 0 H SER A 36 -2.671 -9.889 2.274 1.00 0.00 H new ATOM 0 HA SER A 36 -2.519 -12.625 3.056 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.391 -12.703 1.905 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.084 -11.133 2.521 1.00 0.00 H new ATOM 0 HG SER A 36 1.033 -12.879 3.741 1.00 0.00 H new ATOM 563 N ASN A 37 -1.198 -10.014 4.612 1.00 0.00 N ATOM 564 CA ASN A 37 -1.207 -9.272 5.869 1.00 0.00 C ATOM 565 C ASN A 37 -1.209 -7.773 5.592 1.00 0.00 C ATOM 566 O ASN A 37 -1.998 -7.020 6.164 1.00 0.00 O ATOM 567 CB ASN A 37 0.024 -9.621 6.709 1.00 0.00 C ATOM 568 CG ASN A 37 0.016 -11.111 7.030 1.00 0.00 C ATOM 569 OD1 ASN A 37 -0.924 -11.617 7.644 1.00 0.00 O ATOM 570 ND2 ASN A 37 1.019 -11.853 6.647 1.00 0.00 N ATOM 0 H ASN A 37 -0.499 -9.701 3.938 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.107 -9.547 6.419 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.933 -9.360 6.167 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.025 -9.040 7.631 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.024 -12.851 6.856 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.798 -11.435 6.138 1.00 0.00 H new ATOM 577 N GLU A 38 -0.318 -7.352 4.701 1.00 0.00 N ATOM 578 CA GLU A 38 -0.218 -5.942 4.339 1.00 0.00 C ATOM 579 C GLU A 38 -0.258 -5.787 2.823 1.00 0.00 C ATOM 580 O GLU A 38 0.732 -6.028 2.136 1.00 0.00 O ATOM 581 CB GLU A 38 1.085 -5.345 4.870 1.00 0.00 C ATOM 582 CG GLU A 38 0.894 -4.915 6.326 1.00 0.00 C ATOM 583 CD GLU A 38 0.262 -3.529 6.369 1.00 0.00 C ATOM 584 OE1 GLU A 38 -0.861 -3.397 5.912 1.00 0.00 O ATOM 585 OE2 GLU A 38 0.910 -2.618 6.857 1.00 0.00 O ATOM 0 H GLU A 38 0.342 -7.962 4.218 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.062 -5.414 4.783 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.889 -6.078 4.799 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.379 -4.489 4.263 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.260 -5.632 6.848 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.854 -4.905 6.842 1.00 0.00 H new ATOM 592 N GLY A 39 -1.418 -5.388 2.309 1.00 0.00 N ATOM 593 CA GLY A 39 -1.580 -5.210 0.869 1.00 0.00 C ATOM 594 C GLY A 39 -1.490 -3.737 0.487 1.00 0.00 C ATOM 595 O GLY A 39 -2.309 -2.920 0.908 1.00 0.00 O ATOM 0 H GLY A 39 -2.251 -5.184 2.861 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.811 -5.774 0.341 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.543 -5.613 0.555 1.00 0.00 H new ATOM 599 N LEU A 40 -0.482 -3.408 -0.316 1.00 0.00 N ATOM 600 CA LEU A 40 -0.287 -2.028 -0.753 1.00 0.00 C ATOM 601 C LEU A 40 -0.250 -1.948 -2.276 1.00 0.00 C ATOM 602 O LEU A 40 0.095 -2.913 -2.958 1.00 0.00 O ATOM 603 CB LEU A 40 1.020 -1.475 -0.187 1.00 0.00 C ATOM 604 CG LEU A 40 1.401 -0.070 -0.652 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.354 0.924 -0.160 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.762 0.302 -0.068 1.00 0.00 C ATOM 0 H LEU A 40 0.206 -4.070 -0.675 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.123 -1.434 -0.385 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.951 -1.472 0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.827 -2.157 -0.453 1.00 0.00 H new ATOM 0 HG LEU A 40 1.449 -0.044 -1.741 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.622 1.928 -0.490 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.621 0.657 -0.567 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.312 0.899 0.929 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.038 1.304 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.709 0.279 1.020 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.512 -0.411 -0.410 1.00 0.00 H new ATOM 618 N ILE A 41 -0.609 -0.780 -2.795 1.00 0.00 N ATOM 619 CA ILE A 41 -0.617 -0.564 -4.236 1.00 0.00 C ATOM 620 C ILE A 41 -0.132 0.853 -4.551 1.00 0.00 C ATOM 621 O ILE A 41 -0.134 1.731 -3.688 1.00 0.00 O ATOM 622 CB ILE A 41 -2.032 -0.782 -4.795 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.429 -2.246 -4.574 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.074 -0.463 -6.297 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.869 -2.473 -5.036 1.00 0.00 C ATOM 0 H ILE A 41 -0.897 0.028 -2.243 1.00 0.00 H new ATOM 0 HA ILE A 41 0.056 -1.280 -4.708 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.727 -0.119 -4.280 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.754 -2.901 -5.125 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.332 -2.502 -3.519 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.084 -0.623 -6.675 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.788 0.577 -6.456 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.380 -1.116 -6.827 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.143 -3.516 -4.875 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.540 -1.830 -4.466 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.953 -2.235 -6.096 1.00 0.00 H new ATOM 637 N PHE A 42 0.294 1.061 -5.795 1.00 0.00 N ATOM 638 CA PHE A 42 0.792 2.369 -6.206 1.00 0.00 C ATOM 639 C PHE A 42 0.214 2.786 -7.556 1.00 0.00 C ATOM 640 O PHE A 42 -0.547 2.052 -8.186 1.00 0.00 O ATOM 641 CB PHE A 42 2.313 2.347 -6.332 1.00 0.00 C ATOM 642 CG PHE A 42 2.953 2.382 -4.965 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.016 1.218 -4.192 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.514 3.571 -4.483 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.635 1.244 -2.941 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.131 3.596 -3.229 1.00 0.00 C ATOM 647 CZ PHE A 42 4.194 2.433 -2.460 1.00 0.00 C ATOM 0 H PHE A 42 0.304 0.350 -6.526 1.00 0.00 H new ATOM 0 HA PHE A 42 0.483 3.081 -5.441 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.627 1.450 -6.865 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.648 3.201 -6.920 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.586 0.299 -4.563 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.470 4.469 -5.081 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.682 0.345 -2.344 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.559 4.515 -2.855 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.675 2.451 -1.493 1.00 0.00 H new ATOM 657 N LYS A 43 0.610 3.979 -7.988 1.00 0.00 N ATOM 658 CA LYS A 43 0.168 4.526 -9.268 1.00 0.00 C ATOM 659 C LYS A 43 1.378 5.017 -10.045 1.00 0.00 C ATOM 660 O LYS A 43 2.267 5.650 -9.485 1.00 0.00 O ATOM 661 CB LYS A 43 -0.780 5.705 -9.054 1.00 0.00 C ATOM 662 CG LYS A 43 -1.671 5.872 -10.287 1.00 0.00 C ATOM 663 CD LYS A 43 -2.850 4.903 -10.201 1.00 0.00 C ATOM 664 CE LYS A 43 -3.901 5.279 -11.248 1.00 0.00 C ATOM 665 NZ LYS A 43 -4.929 6.160 -10.627 1.00 0.00 N ATOM 0 H LYS A 43 1.240 4.589 -7.467 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.353 3.742 -9.818 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.393 5.537 -8.169 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.210 6.617 -8.878 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.034 6.898 -10.350 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.096 5.681 -11.193 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.507 3.882 -10.366 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.288 4.935 -9.203 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.428 5.790 -12.086 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.370 4.380 -11.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.643 6.415 -11.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.388 5.657 -9.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.475 7.024 -10.267 1.00 0.00 H new ATOM 679 N LEU A 44 1.415 4.719 -11.336 1.00 0.00 N ATOM 680 CA LEU A 44 2.546 5.142 -12.161 1.00 0.00 C ATOM 681 C LEU A 44 2.069 5.988 -13.337 1.00 0.00 C ATOM 682 O LEU A 44 0.876 6.064 -13.624 1.00 0.00 O ATOM 683 CB LEU A 44 3.308 3.920 -12.680 1.00 0.00 C ATOM 684 CG LEU A 44 3.416 2.755 -11.688 1.00 0.00 C ATOM 685 CD1 LEU A 44 4.145 1.582 -12.341 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.197 3.207 -10.453 1.00 0.00 C ATOM 0 H LEU A 44 0.692 4.196 -11.831 1.00 0.00 H new ATOM 0 HA LEU A 44 3.212 5.745 -11.543 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.818 3.562 -13.586 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.314 4.231 -12.963 1.00 0.00 H new ATOM 0 HG LEU A 44 2.414 2.441 -11.397 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.218 0.758 -11.631 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.592 1.254 -13.221 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.146 1.895 -12.638 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.274 2.379 -9.748 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.196 3.524 -10.751 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.678 4.040 -9.979 1.00 0.00 H new ATOM 698 N LYS A 45 3.023 6.632 -14.007 1.00 0.00 N ATOM 699 CA LYS A 45 2.696 7.486 -15.148 1.00 0.00 C ATOM 700 C LYS A 45 2.455 6.657 -16.406 1.00 0.00 C ATOM 701 O LYS A 45 1.783 7.105 -17.335 1.00 0.00 O ATOM 702 CB LYS A 45 3.831 8.477 -15.414 1.00 0.00 C ATOM 703 CG LYS A 45 3.331 9.591 -16.337 1.00 0.00 C ATOM 704 CD LYS A 45 4.181 10.845 -16.129 1.00 0.00 C ATOM 705 CE LYS A 45 3.394 12.077 -16.582 1.00 0.00 C ATOM 706 NZ LYS A 45 2.568 12.582 -15.450 1.00 0.00 N ATOM 0 H LYS A 45 4.017 6.580 -13.784 1.00 0.00 H new ATOM 0 HA LYS A 45 1.783 8.028 -14.901 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.186 8.901 -14.474 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.677 7.963 -15.871 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.387 9.269 -17.377 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.284 9.809 -16.127 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.455 10.941 -15.078 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.110 10.766 -16.694 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.078 12.854 -16.922 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.755 11.823 -17.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.033 13.419 -15.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.906 11.840 -15.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.188 12.840 -14.656 1.00 0.00 H new ATOM 720 N ARG A 46 3.000 5.440 -16.433 1.00 0.00 N ATOM 721 CA ARG A 46 2.822 4.561 -17.588 1.00 0.00 C ATOM 722 C ARG A 46 1.335 4.343 -17.886 1.00 0.00 C ATOM 723 O ARG A 46 0.960 4.002 -19.008 1.00 0.00 O ATOM 724 CB ARG A 46 3.481 3.204 -17.333 1.00 0.00 C ATOM 725 CG ARG A 46 4.945 3.413 -16.943 1.00 0.00 C ATOM 726 CD ARG A 46 5.783 2.244 -17.463 1.00 0.00 C ATOM 727 NE ARG A 46 7.208 2.476 -17.209 1.00 0.00 N ATOM 728 CZ ARG A 46 8.163 1.715 -17.763 1.00 0.00 C ATOM 729 NH1 ARG A 46 7.862 0.720 -18.564 1.00 0.00 N ATOM 730 NH2 ARG A 46 9.416 1.970 -17.500 1.00 0.00 N ATOM 0 H ARG A 46 3.561 5.045 -15.679 1.00 0.00 H new ATOM 0 HA ARG A 46 3.292 5.043 -18.445 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.954 2.675 -16.539 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.417 2.583 -18.226 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.313 4.351 -17.359 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.037 3.487 -15.859 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.468 1.320 -16.978 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.615 2.117 -18.532 1.00 0.00 H new ATOM 0 HE ARG A 46 7.482 3.240 -16.591 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.886 0.513 -18.776 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.604 0.154 -18.975 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.660 2.741 -16.879 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.151 1.398 -17.916 1.00 0.00 H new ATOM 744 N GLY A 47 0.492 4.544 -16.871 1.00 0.00 N ATOM 745 CA GLY A 47 -0.946 4.367 -17.044 1.00 0.00 C ATOM 746 C GLY A 47 -1.414 3.091 -16.356 1.00 0.00 C ATOM 747 O GLY A 47 -2.274 2.373 -16.865 1.00 0.00 O ATOM 0 H GLY A 47 0.778 4.826 -15.933 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.476 5.225 -16.631 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.188 4.324 -18.106 1.00 0.00 H new ATOM 751 N LYS A 48 -0.833 2.815 -15.191 1.00 0.00 N ATOM 752 CA LYS A 48 -1.197 1.616 -14.440 1.00 0.00 C ATOM 753 C LYS A 48 -0.795 1.751 -12.977 1.00 0.00 C ATOM 754 O LYS A 48 -0.275 2.781 -12.547 1.00 0.00 O ATOM 755 CB LYS A 48 -0.504 0.387 -15.027 1.00 0.00 C ATOM 756 CG LYS A 48 1.001 0.642 -15.121 1.00 0.00 C ATOM 757 CD LYS A 48 1.743 -0.695 -15.162 1.00 0.00 C ATOM 758 CE LYS A 48 3.223 -0.452 -15.471 1.00 0.00 C ATOM 759 NZ LYS A 48 3.456 -0.611 -16.934 1.00 0.00 N ATOM 0 H LYS A 48 -0.119 3.395 -14.751 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.278 1.498 -14.510 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.697 -0.485 -14.402 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.908 0.167 -16.015 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.227 1.223 -16.015 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.335 1.230 -14.266 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.640 -1.209 -14.206 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.304 -1.343 -15.921 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.513 0.549 -15.152 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.842 -1.155 -14.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.478 -0.598 -17.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.055 -1.516 -17.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.998 0.170 -17.445 1.00 0.00 H new ATOM 773 N GLU A 49 -1.043 0.688 -12.217 1.00 0.00 N ATOM 774 CA GLU A 49 -0.706 0.675 -10.798 1.00 0.00 C ATOM 775 C GLU A 49 0.362 -0.374 -10.517 1.00 0.00 C ATOM 776 O GLU A 49 0.706 -1.182 -11.381 1.00 0.00 O ATOM 777 CB GLU A 49 -1.945 0.353 -9.961 1.00 0.00 C ATOM 778 CG GLU A 49 -2.979 1.469 -10.120 1.00 0.00 C ATOM 779 CD GLU A 49 -4.382 0.881 -10.032 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.605 -0.162 -10.626 1.00 0.00 O ATOM 781 OE2 GLU A 49 -5.214 1.480 -9.372 1.00 0.00 O ATOM 0 H GLU A 49 -1.474 -0.171 -12.558 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.329 1.662 -10.531 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.372 -0.599 -10.277 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.669 0.246 -8.912 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.840 2.221 -9.344 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.843 1.971 -11.078 1.00 0.00 H new ATOM 788 N ALA A 50 0.879 -0.352 -9.295 1.00 0.00 N ATOM 789 CA ALA A 50 1.906 -1.305 -8.890 1.00 0.00 C ATOM 790 C ALA A 50 1.537 -1.913 -7.541 1.00 0.00 C ATOM 791 O ALA A 50 0.928 -1.256 -6.707 1.00 0.00 O ATOM 792 CB ALA A 50 3.263 -0.607 -8.780 1.00 0.00 C ATOM 0 H ALA A 50 0.606 0.312 -8.570 1.00 0.00 H new ATOM 0 HA ALA A 50 1.972 -2.092 -9.641 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.020 -1.330 -8.477 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.533 -0.182 -9.747 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.204 0.189 -8.038 1.00 0.00 H new ATOM 798 N CYS A 51 1.896 -3.175 -7.339 1.00 0.00 N ATOM 799 CA CYS A 51 1.573 -3.850 -6.082 1.00 0.00 C ATOM 800 C CYS A 51 2.736 -3.774 -5.096 1.00 0.00 C ATOM 801 O CYS A 51 3.902 -3.716 -5.483 1.00 0.00 O ATOM 802 CB CYS A 51 1.230 -5.317 -6.337 1.00 0.00 C ATOM 803 SG CYS A 51 -0.491 -5.445 -6.890 1.00 0.00 S ATOM 0 H CYS A 51 2.403 -3.746 -8.015 1.00 0.00 H new ATOM 0 HA CYS A 51 0.712 -3.340 -5.650 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.898 -5.732 -7.092 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.376 -5.899 -5.427 1.00 0.00 H new ATOM 808 N ALA A 52 2.388 -3.783 -3.811 1.00 0.00 N ATOM 809 CA ALA A 52 3.387 -3.722 -2.746 1.00 0.00 C ATOM 810 C ALA A 52 2.782 -4.228 -1.438 1.00 0.00 C ATOM 811 O ALA A 52 1.615 -4.619 -1.393 1.00 0.00 O ATOM 812 CB ALA A 52 3.877 -2.285 -2.548 1.00 0.00 C ATOM 0 H ALA A 52 1.424 -3.832 -3.482 1.00 0.00 H new ATOM 0 HA ALA A 52 4.231 -4.350 -3.031 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.620 -2.261 -1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.325 -1.923 -3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.035 -1.647 -2.279 1.00 0.00 H new ATOM 818 N LEU A 53 3.582 -4.224 -0.376 1.00 0.00 N ATOM 819 CA LEU A 53 3.101 -4.693 0.922 1.00 0.00 C ATOM 820 C LEU A 53 2.372 -3.570 1.666 1.00 0.00 C ATOM 821 O LEU A 53 1.146 -3.519 1.673 1.00 0.00 O ATOM 822 CB LEU A 53 4.266 -5.216 1.773 1.00 0.00 C ATOM 823 CG LEU A 53 4.427 -6.738 1.778 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.118 -7.389 2.231 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.772 -7.217 0.367 1.00 0.00 C ATOM 0 H LEU A 53 4.551 -3.907 -0.385 1.00 0.00 H new ATOM 0 HA LEU A 53 2.400 -5.509 0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.191 -4.768 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.128 -4.876 2.800 1.00 0.00 H new ATOM 0 HG LEU A 53 5.227 -7.017 2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.233 -8.473 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.870 -7.047 3.236 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.317 -7.111 1.546 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.887 -8.301 0.369 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.971 -6.938 -0.318 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.704 -6.754 0.043 1.00 0.00 H new ATOM 837 N ASP A 54 3.147 -2.675 2.283 1.00 0.00 N ATOM 838 CA ASP A 54 2.584 -1.541 3.029 1.00 0.00 C ATOM 839 C ASP A 54 3.699 -0.766 3.731 1.00 0.00 C ATOM 840 O ASP A 54 4.011 0.366 3.363 1.00 0.00 O ATOM 841 CB ASP A 54 1.559 -2.008 4.076 1.00 0.00 C ATOM 842 CG ASP A 54 0.937 -0.801 4.777 1.00 0.00 C ATOM 843 OD1 ASP A 54 1.568 -0.276 5.680 1.00 0.00 O ATOM 844 OD2 ASP A 54 -0.159 -0.421 4.399 1.00 0.00 O ATOM 0 H ASP A 54 4.166 -2.711 2.282 1.00 0.00 H new ATOM 0 HA ASP A 54 2.078 -0.896 2.311 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.780 -2.600 3.595 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.044 -2.654 4.808 1.00 0.00 H new ATOM 849 N THR A 55 4.288 -1.379 4.754 1.00 0.00 N ATOM 850 CA THR A 55 5.357 -0.723 5.503 1.00 0.00 C ATOM 851 C THR A 55 6.706 -1.389 5.224 1.00 0.00 C ATOM 852 O THR A 55 7.462 -1.716 6.140 1.00 0.00 O ATOM 853 CB THR A 55 5.065 -0.777 7.006 1.00 0.00 C ATOM 854 OG1 THR A 55 6.167 -0.237 7.720 1.00 0.00 O ATOM 855 CG2 THR A 55 4.840 -2.230 7.431 1.00 0.00 C ATOM 0 H THR A 55 4.048 -2.315 5.080 1.00 0.00 H new ATOM 0 HA THR A 55 5.403 0.317 5.180 1.00 0.00 H new ATOM 0 HB THR A 55 4.170 -0.194 7.225 1.00 0.00 H new ATOM 0 HG1 THR A 55 6.952 -0.810 7.592 1.00 0.00 H new ATOM 0 HG21 THR A 55 4.632 -2.268 8.500 1.00 0.00 H new ATOM 0 HG22 THR A 55 3.994 -2.643 6.882 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.734 -2.815 7.214 1.00 0.00 H new ATOM 863 N VAL A 56 6.999 -1.582 3.943 1.00 0.00 N ATOM 864 CA VAL A 56 8.257 -2.209 3.538 1.00 0.00 C ATOM 865 C VAL A 56 9.454 -1.363 3.973 1.00 0.00 C ATOM 866 O VAL A 56 10.479 -1.881 4.414 1.00 0.00 O ATOM 867 CB VAL A 56 8.304 -2.377 2.013 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.164 -3.290 1.563 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.152 -1.009 1.335 1.00 0.00 C ATOM 0 H VAL A 56 6.389 -1.316 3.170 1.00 0.00 H new ATOM 0 HA VAL A 56 8.309 -3.185 4.021 1.00 0.00 H new ATOM 0 HB VAL A 56 9.260 -2.818 1.732 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.199 -3.408 0.480 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.270 -4.265 2.038 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.210 -2.848 1.849 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.186 -1.134 0.253 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.198 -0.566 1.619 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.964 -0.354 1.651 1.00 0.00 H new ATOM 879 N GLY A 57 9.308 -0.053 3.815 1.00 0.00 N ATOM 880 CA GLY A 57 10.372 0.884 4.162 1.00 0.00 C ATOM 881 C GLY A 57 10.468 1.955 3.087 1.00 0.00 C ATOM 882 O GLY A 57 10.320 3.147 3.359 1.00 0.00 O ATOM 0 H GLY A 57 8.463 0.386 3.449 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.168 1.341 5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.322 0.357 4.252 1.00 0.00 H new ATOM 886 N TRP A 58 10.689 1.512 1.851 1.00 0.00 N ATOM 887 CA TRP A 58 10.767 2.439 0.727 1.00 0.00 C ATOM 888 C TRP A 58 9.393 3.070 0.456 1.00 0.00 C ATOM 889 O TRP A 58 9.288 4.083 -0.233 1.00 0.00 O ATOM 890 CB TRP A 58 11.291 1.723 -0.529 1.00 0.00 C ATOM 891 CG TRP A 58 10.325 0.674 -0.994 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.450 -0.657 -0.781 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.106 0.850 -1.768 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.378 -1.306 -1.374 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.526 -0.417 -1.996 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.456 1.979 -2.288 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.341 -0.558 -2.719 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.266 1.843 -3.017 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.709 0.577 -3.233 1.00 0.00 C ATOM 0 H TRP A 58 10.816 0.530 1.605 1.00 0.00 H new ATOM 0 HA TRP A 58 11.467 3.234 0.984 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.454 2.450 -1.325 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.256 1.264 -0.314 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.253 -1.135 -0.239 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.237 -2.316 -1.353 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.875 2.961 -2.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.915 -1.537 -2.880 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.776 2.720 -3.414 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.793 0.478 -3.796 1.00 0.00 H new ATOM 910 N VAL A 59 8.343 2.472 1.026 1.00 0.00 N ATOM 911 CA VAL A 59 6.997 3.001 0.862 1.00 0.00 C ATOM 912 C VAL A 59 6.847 4.253 1.723 1.00 0.00 C ATOM 913 O VAL A 59 6.176 5.205 1.343 1.00 0.00 O ATOM 914 CB VAL A 59 5.958 1.945 1.291 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.551 2.558 1.348 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.965 0.786 0.293 1.00 0.00 C ATOM 0 H VAL A 59 8.403 1.630 1.599 1.00 0.00 H new ATOM 0 HA VAL A 59 6.829 3.251 -0.186 1.00 0.00 H new ATOM 0 HB VAL A 59 6.222 1.583 2.284 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.834 1.796 1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.539 3.376 2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.280 2.938 0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.231 0.040 0.597 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.714 1.159 -0.700 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.956 0.332 0.270 1.00 0.00 H new ATOM 926 N GLN A 60 7.471 4.226 2.898 1.00 0.00 N ATOM 927 CA GLN A 60 7.392 5.359 3.827 1.00 0.00 C ATOM 928 C GLN A 60 7.845 6.651 3.154 1.00 0.00 C ATOM 929 O GLN A 60 7.220 7.698 3.316 1.00 0.00 O ATOM 930 CB GLN A 60 8.255 5.123 5.081 1.00 0.00 C ATOM 931 CG GLN A 60 8.104 3.681 5.612 1.00 0.00 C ATOM 932 CD GLN A 60 6.629 3.277 5.683 1.00 0.00 C ATOM 933 OE1 GLN A 60 5.906 3.683 6.592 1.00 0.00 O ATOM 934 NE2 GLN A 60 6.146 2.490 4.762 1.00 0.00 N ATOM 0 H GLN A 60 8.033 3.442 3.231 1.00 0.00 H new ATOM 0 HA GLN A 60 6.347 5.449 4.125 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.301 5.317 4.845 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.968 5.830 5.859 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.643 2.992 4.962 1.00 0.00 H new ATOM 0 HG3 GLN A 60 8.554 3.605 6.602 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.748 2.155 4.010 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.166 2.209 4.794 1.00 0.00 H new ATOM 943 N ARG A 61 8.932 6.569 2.391 1.00 0.00 N ATOM 944 CA ARG A 61 9.432 7.752 1.700 1.00 0.00 C ATOM 945 C ARG A 61 8.495 8.112 0.547 1.00 0.00 C ATOM 946 O ARG A 61 8.302 9.285 0.231 1.00 0.00 O ATOM 947 CB ARG A 61 10.856 7.528 1.178 1.00 0.00 C ATOM 948 CG ARG A 61 10.877 6.337 0.227 1.00 0.00 C ATOM 949 CD ARG A 61 12.231 6.265 -0.479 1.00 0.00 C ATOM 950 NE ARG A 61 12.305 5.071 -1.322 1.00 0.00 N ATOM 951 CZ ARG A 61 13.339 4.841 -2.145 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.338 5.686 -2.233 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.348 3.759 -2.874 1.00 0.00 N ATOM 0 H ARG A 61 9.472 5.717 2.238 1.00 0.00 H new ATOM 0 HA ARG A 61 9.463 8.578 2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.209 8.422 0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.535 7.351 2.012 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.695 5.415 0.779 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.078 6.432 -0.508 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.379 7.157 -1.088 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.033 6.247 0.259 1.00 0.00 H new ATOM 0 HE ARG A 61 11.545 4.391 -1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.338 6.536 -1.670 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.115 5.493 -2.865 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.574 3.098 -2.815 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.129 3.574 -3.503 1.00 0.00 H new ATOM 967 N HIS A 62 7.888 7.088 -0.057 1.00 0.00 N ATOM 968 CA HIS A 62 6.943 7.314 -1.150 1.00 0.00 C ATOM 969 C HIS A 62 5.661 7.937 -0.611 1.00 0.00 C ATOM 970 O HIS A 62 5.135 8.900 -1.168 1.00 0.00 O ATOM 971 CB HIS A 62 6.584 5.998 -1.848 1.00 0.00 C ATOM 972 CG HIS A 62 7.631 5.647 -2.868 1.00 0.00 C ATOM 973 ND1 HIS A 62 8.911 5.256 -2.517 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.599 5.635 -4.239 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.592 5.032 -3.656 1.00 0.00 C ATOM 976 NE2 HIS A 62 8.838 5.245 -4.735 1.00 0.00 N ATOM 0 H HIS A 62 8.031 6.108 0.188 1.00 0.00 H new ATOM 0 HA HIS A 62 7.419 7.984 -1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.501 5.199 -1.112 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.611 6.088 -2.331 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.272 5.156 -1.568 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.741 5.890 -4.843 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.625 4.718 -3.692 1.00 0.00 H new ATOM 984 N ARG A 63 5.169 7.370 0.481 1.00 0.00 N ATOM 985 CA ARG A 63 3.946 7.865 1.106 1.00 0.00 C ATOM 986 C ARG A 63 4.227 9.133 1.912 1.00 0.00 C ATOM 987 O ARG A 63 3.326 9.930 2.167 1.00 0.00 O ATOM 988 CB ARG A 63 3.319 6.797 2.007 1.00 0.00 C ATOM 989 CG ARG A 63 4.321 6.330 3.064 1.00 0.00 C ATOM 990 CD ARG A 63 3.938 6.899 4.434 1.00 0.00 C ATOM 991 NE ARG A 63 4.223 5.930 5.495 1.00 0.00 N ATOM 992 CZ ARG A 63 3.855 6.139 6.768 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.221 7.231 7.122 1.00 0.00 N ATOM 994 NH2 ARG A 63 4.133 5.238 7.671 1.00 0.00 N ATOM 0 H ARG A 63 5.593 6.571 0.952 1.00 0.00 H new ATOM 0 HA ARG A 63 3.239 8.104 0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.430 7.199 2.493 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.996 5.948 1.404 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.338 5.241 3.105 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.326 6.655 2.794 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.491 7.820 4.618 1.00 0.00 H new ATOM 0 HD3 ARG A 63 2.879 7.155 4.444 1.00 0.00 H new ATOM 0 HE ARG A 63 4.717 5.069 5.258 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.999 7.941 6.424 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.950 7.371 8.095 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.626 4.385 7.406 1.00 0.00 H new ATOM 0 HH22 ARG A 63 3.858 5.387 8.642 1.00 0.00 H new ATOM 1008 N LYS A 64 5.489 9.336 2.284 1.00 0.00 N ATOM 1009 CA LYS A 64 5.857 10.541 3.017 1.00 0.00 C ATOM 1010 C LYS A 64 5.710 11.755 2.096 1.00 0.00 C ATOM 1011 O LYS A 64 5.459 12.871 2.550 1.00 0.00 O ATOM 1012 CB LYS A 64 7.303 10.454 3.512 1.00 0.00 C ATOM 1013 CG LYS A 64 7.323 9.911 4.941 1.00 0.00 C ATOM 1014 CD LYS A 64 8.735 9.433 5.288 1.00 0.00 C ATOM 1015 CE LYS A 64 9.630 10.642 5.567 1.00 0.00 C ATOM 1016 NZ LYS A 64 11.034 10.184 5.769 1.00 0.00 N ATOM 0 H LYS A 64 6.259 8.695 2.094 1.00 0.00 H new ATOM 0 HA LYS A 64 5.199 10.641 3.880 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.884 9.805 2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.769 11.439 3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.008 10.686 5.640 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.615 9.088 5.038 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.705 8.780 6.161 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.144 8.847 4.465 1.00 0.00 H new ATOM 0 HE2 LYS A 64 9.581 11.344 4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.278 11.172 6.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 11.643 11.005 5.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.073 9.530 6.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 11.367 9.697 4.913 1.00 0.00 H new ATOM 1030 N MET A 65 5.865 11.515 0.788 1.00 0.00 N ATOM 1031 CA MET A 65 5.746 12.579 -0.202 1.00 0.00 C ATOM 1032 C MET A 65 4.406 12.478 -0.932 1.00 0.00 C ATOM 1033 O MET A 65 3.809 13.488 -1.305 1.00 0.00 O ATOM 1034 CB MET A 65 6.878 12.476 -1.225 1.00 0.00 C ATOM 1035 CG MET A 65 8.205 12.844 -0.554 1.00 0.00 C ATOM 1036 SD MET A 65 9.294 13.645 -1.759 1.00 0.00 S ATOM 1037 CE MET A 65 10.626 14.070 -0.610 1.00 0.00 C ATOM 0 H MET A 65 6.072 10.596 0.397 1.00 0.00 H new ATOM 0 HA MET A 65 5.806 13.536 0.316 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.929 11.464 -1.627 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.685 13.143 -2.065 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.025 13.512 0.289 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.683 11.949 -0.155 1.00 0.00 H new ATOM 0 HE1 MET A 65 11.422 14.583 -1.150 1.00 0.00 H new ATOM 0 HE2 MET A 65 10.238 14.723 0.172 1.00 0.00 H new ATOM 0 HE3 MET A 65 11.022 13.160 -0.159 1.00 0.00 H new ATOM 1047 N LEU A 66 3.943 11.245 -1.132 1.00 0.00 N ATOM 1048 CA LEU A 66 2.674 11.013 -1.820 1.00 0.00 C ATOM 1049 C LEU A 66 1.617 10.534 -0.831 1.00 0.00 C ATOM 1050 O LEU A 66 1.927 9.887 0.163 1.00 0.00 O ATOM 1051 CB LEU A 66 2.842 9.958 -2.916 1.00 0.00 C ATOM 1052 CG LEU A 66 3.647 10.403 -4.141 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.056 11.697 -4.703 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.103 10.644 -3.737 1.00 0.00 C ATOM 0 H LEU A 66 4.423 10.397 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 66 2.357 11.954 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.326 9.083 -2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.853 9.643 -3.248 1.00 0.00 H new ATOM 0 HG LEU A 66 3.604 9.624 -4.902 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.631 12.011 -5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.019 11.527 -4.994 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.096 12.476 -3.942 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.675 10.961 -4.609 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.145 11.421 -2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.528 9.722 -3.340 1.00 0.00 H new ATOM 1066 N ARG A 67 0.360 10.857 -1.111 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.731 10.449 -0.226 1.00 0.00 C ATOM 1068 C ARG A 67 -1.672 9.483 -0.938 1.00 0.00 C ATOM 1069 O ARG A 67 -1.468 9.138 -2.100 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.526 11.669 0.241 1.00 0.00 C ATOM 1071 CG ARG A 67 -0.584 12.666 0.918 1.00 0.00 C ATOM 1072 CD ARG A 67 -1.111 14.088 0.715 1.00 0.00 C ATOM 1073 NE ARG A 67 -0.290 15.053 1.451 1.00 0.00 N ATOM 1074 CZ ARG A 67 -0.709 16.304 1.696 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -1.882 16.722 1.284 1.00 0.00 N ATOM 1076 NH2 ARG A 67 0.066 17.120 2.357 1.00 0.00 N ATOM 0 H ARG A 67 0.071 11.392 -1.930 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.291 9.950 0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.021 12.140 -0.608 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.308 11.362 0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.507 12.444 1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.419 12.576 0.500 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -1.107 14.335 -0.347 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.145 14.150 1.053 1.00 0.00 H new ATOM 0 HE ARG A 67 0.629 14.765 1.788 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.495 16.092 0.767 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.181 17.677 1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.980 16.805 2.682 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -0.242 18.073 2.549 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.708 9.050 -0.218 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.684 8.119 -0.781 1.00 0.00 C ATOM 1092 C HIS A 68 -4.334 8.712 -2.027 1.00 0.00 C ATOM 1093 O HIS A 68 -4.923 9.792 -1.985 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.774 7.802 0.245 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.204 6.929 1.330 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -3.434 7.442 2.362 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -4.284 5.577 1.556 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -3.085 6.414 3.156 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -3.576 5.255 2.710 1.00 0.00 N ATOM 0 H HIS A 68 -2.891 9.326 0.747 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.157 7.203 -1.048 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.164 8.725 0.674 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.610 7.298 -0.240 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -3.179 8.421 2.495 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.815 4.872 0.934 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -2.481 6.514 4.046 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.207 7.995 -3.144 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.772 8.460 -4.418 1.00 0.00 C ATOM 1109 C CYS A 69 -6.258 8.832 -4.266 1.00 0.00 C ATOM 1110 O CYS A 69 -6.987 8.174 -3.524 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.647 7.376 -5.500 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.954 6.706 -5.578 1.00 0.00 S ATOM 0 H CYS A 69 -3.724 7.098 -3.197 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.207 9.343 -4.714 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.350 6.569 -5.292 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.919 7.794 -6.469 1.00 0.00 H new