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 Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.386 X(o=0.39,f=0.021) USER MOD Single : A 31 THR OG1 : rot -64:sc= 0.74 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -55:sc= 0.00955 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.156 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN :FLIP amide:sc= -0.289 F(o=-1.5,f=-0.29) USER MOD Single : A 62 HIS : no HE2:sc= -9.58! C(o=-9.6!,f=-13!) 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 :FLIP no HD1:sc= -0.999 F(o=-2.7,f=-1) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.772 -8.919 -6.450 1.00 0.00 N ATOM 177 CA CYS A 12 0.129 -9.233 -7.556 1.00 0.00 C ATOM 178 C CYS A 12 1.148 -10.283 -7.132 1.00 0.00 C ATOM 179 O CYS A 12 1.158 -10.735 -5.987 1.00 0.00 O ATOM 180 CB CYS A 12 0.882 -7.982 -8.008 1.00 0.00 C ATOM 181 SG CYS A 12 -0.299 -6.682 -8.450 1.00 0.00 S ATOM 0 HA CYS A 12 -0.476 -9.615 -8.378 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.539 -7.634 -7.211 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.516 -8.217 -8.863 1.00 0.00 H new ATOM 186 N PHE A 13 2.015 -10.654 -8.068 1.00 0.00 N ATOM 187 CA PHE A 13 3.053 -11.640 -7.785 1.00 0.00 C ATOM 188 C PHE A 13 4.364 -10.928 -7.484 1.00 0.00 C ATOM 189 O PHE A 13 5.095 -11.291 -6.563 1.00 0.00 O ATOM 190 CB PHE A 13 3.254 -12.570 -8.986 1.00 0.00 C ATOM 191 CG PHE A 13 3.563 -13.967 -8.502 1.00 0.00 C ATOM 192 CD1 PHE A 13 4.729 -14.212 -7.770 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.680 -15.016 -8.786 1.00 0.00 C ATOM 194 CE1 PHE A 13 5.015 -15.508 -7.322 1.00 0.00 C ATOM 195 CE2 PHE A 13 2.966 -16.312 -8.337 1.00 0.00 C ATOM 196 CZ PHE A 13 4.134 -16.558 -7.605 1.00 0.00 C ATOM 0 H PHE A 13 2.021 -10.291 -9.021 1.00 0.00 H new ATOM 0 HA PHE A 13 2.743 -12.232 -6.924 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.357 -12.579 -9.605 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.068 -12.203 -9.610 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.409 -13.402 -7.550 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.779 -14.826 -9.351 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.916 -15.697 -6.758 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.285 -17.122 -8.556 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.355 -17.557 -7.259 1.00 0.00 H new ATOM 206 N SER A 14 4.647 -9.901 -8.280 1.00 0.00 N ATOM 207 CA SER A 14 5.866 -9.123 -8.107 1.00 0.00 C ATOM 208 C SER A 14 5.529 -7.733 -7.578 1.00 0.00 C ATOM 209 O SER A 14 4.879 -6.938 -8.257 1.00 0.00 O ATOM 210 CB SER A 14 6.602 -8.983 -9.438 1.00 0.00 C ATOM 211 OG SER A 14 7.468 -10.096 -9.616 1.00 0.00 O ATOM 0 H SER A 14 4.051 -9.590 -9.047 1.00 0.00 H new ATOM 0 HA SER A 14 6.505 -9.643 -7.393 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.886 -8.930 -10.258 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.175 -8.056 -9.454 1.00 0.00 H new ATOM 0 HG SER A 14 7.940 -10.010 -10.470 1.00 0.00 H new ATOM 217 N PHE A 15 5.969 -7.450 -6.357 1.00 0.00 N ATOM 218 CA PHE A 15 5.698 -6.152 -5.745 1.00 0.00 C ATOM 219 C PHE A 15 6.847 -5.187 -6.023 1.00 0.00 C ATOM 220 O PHE A 15 7.801 -5.522 -6.724 1.00 0.00 O ATOM 221 CB PHE A 15 5.519 -6.304 -4.225 1.00 0.00 C ATOM 222 CG PHE A 15 4.156 -6.897 -3.870 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.385 -7.600 -4.819 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.670 -6.748 -2.565 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.148 -8.141 -4.459 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.428 -7.289 -2.208 1.00 0.00 C ATOM 227 CZ PHE A 15 1.668 -7.985 -3.154 1.00 0.00 C ATOM 0 H PHE A 15 6.508 -8.092 -5.776 1.00 0.00 H new ATOM 0 HA PHE A 15 4.780 -5.755 -6.177 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.308 -6.943 -3.828 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.627 -5.330 -3.747 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.752 -7.721 -5.828 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.255 -6.214 -1.831 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.562 -8.680 -5.189 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.057 -7.169 -1.201 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.711 -8.402 -2.877 1.00 0.00 H new ATOM 237 N ALA A 16 6.745 -3.984 -5.466 1.00 0.00 N ATOM 238 CA ALA A 16 7.782 -2.972 -5.659 1.00 0.00 C ATOM 239 C ALA A 16 8.793 -3.017 -4.511 1.00 0.00 C ATOM 240 O ALA A 16 9.178 -1.987 -3.965 1.00 0.00 O ATOM 241 CB ALA A 16 7.150 -1.576 -5.722 1.00 0.00 C ATOM 0 H ALA A 16 5.963 -3.686 -4.882 1.00 0.00 H new ATOM 0 HA ALA A 16 8.296 -3.182 -6.597 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.931 -0.829 -5.866 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.448 -1.532 -6.554 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.622 -1.373 -4.790 1.00 0.00 H new ATOM 247 N GLU A 17 9.218 -4.231 -4.148 1.00 0.00 N ATOM 248 CA GLU A 17 10.180 -4.422 -3.051 1.00 0.00 C ATOM 249 C GLU A 17 11.343 -3.432 -3.123 1.00 0.00 C ATOM 250 O GLU A 17 11.678 -2.775 -2.138 1.00 0.00 O ATOM 251 CB GLU A 17 10.744 -5.844 -3.083 1.00 0.00 C ATOM 252 CG GLU A 17 9.623 -6.846 -2.795 1.00 0.00 C ATOM 253 CD GLU A 17 10.219 -8.238 -2.611 1.00 0.00 C ATOM 254 OE1 GLU A 17 11.133 -8.571 -3.348 1.00 0.00 O ATOM 255 OE2 GLU A 17 9.753 -8.948 -1.737 1.00 0.00 O ATOM 0 H GLU A 17 8.914 -5.096 -4.595 1.00 0.00 H new ATOM 0 HA GLU A 17 9.637 -4.248 -2.122 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.187 -6.049 -4.058 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.538 -5.948 -2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.078 -6.551 -1.898 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.906 -6.851 -3.616 1.00 0.00 H new ATOM 262 N GLN A 18 11.952 -3.333 -4.297 1.00 0.00 N ATOM 263 CA GLN A 18 13.076 -2.419 -4.481 1.00 0.00 C ATOM 264 C GLN A 18 13.552 -2.435 -5.930 1.00 0.00 C ATOM 265 O GLN A 18 14.332 -3.296 -6.332 1.00 0.00 O ATOM 266 CB GLN A 18 14.242 -2.813 -3.572 1.00 0.00 C ATOM 267 CG GLN A 18 15.206 -1.633 -3.437 1.00 0.00 C ATOM 268 CD GLN A 18 16.378 -2.033 -2.547 1.00 0.00 C ATOM 269 OE1 GLN A 18 17.495 -2.218 -3.029 1.00 0.00 O ATOM 270 NE2 GLN A 18 16.187 -2.177 -1.265 1.00 0.00 N ATOM 0 H GLN A 18 11.693 -3.866 -5.127 1.00 0.00 H new ATOM 0 HA GLN A 18 12.735 -1.416 -4.223 1.00 0.00 H new ATOM 0 HB2 GLN A 18 13.869 -3.105 -2.590 1.00 0.00 H new ATOM 0 HB3 GLN A 18 14.763 -3.677 -3.985 1.00 0.00 H new ATOM 0 HG2 GLN A 18 15.568 -1.331 -4.420 1.00 0.00 H new ATOM 0 HG3 GLN A 18 14.688 -0.774 -3.011 1.00 0.00 H new ATOM 0 HE21 GLN A 18 15.261 -2.023 -0.867 1.00 0.00 H new ATOM 0 HE22 GLN A 18 16.964 -2.443 -0.660 1.00 0.00 H new ATOM 279 N GLU A 19 13.073 -1.465 -6.707 1.00 0.00 N ATOM 280 CA GLU A 19 13.453 -1.366 -8.115 1.00 0.00 C ATOM 281 C GLU A 19 12.738 -0.193 -8.781 1.00 0.00 C ATOM 282 O GLU A 19 13.306 0.497 -9.627 1.00 0.00 O ATOM 283 CB GLU A 19 13.097 -2.653 -8.867 1.00 0.00 C ATOM 284 CG GLU A 19 14.143 -2.920 -9.952 1.00 0.00 C ATOM 285 CD GLU A 19 13.770 -4.183 -10.719 1.00 0.00 C ATOM 286 OE1 GLU A 19 12.787 -4.145 -11.442 1.00 0.00 O ATOM 287 OE2 GLU A 19 14.472 -5.170 -10.575 1.00 0.00 O ATOM 0 H GLU A 19 12.427 -0.743 -6.389 1.00 0.00 H new ATOM 0 HA GLU A 19 14.531 -1.210 -8.156 1.00 0.00 H new ATOM 0 HB2 GLU A 19 13.056 -3.492 -8.173 1.00 0.00 H new ATOM 0 HB3 GLU A 19 12.108 -2.562 -9.316 1.00 0.00 H new ATOM 0 HG2 GLU A 19 14.200 -2.071 -10.634 1.00 0.00 H new ATOM 0 HG3 GLU A 19 15.129 -3.033 -9.501 1.00 0.00 H new ATOM 294 N ILE A 20 11.481 0.014 -8.398 1.00 0.00 N ATOM 295 CA ILE A 20 10.687 1.095 -8.973 1.00 0.00 C ATOM 296 C ILE A 20 10.692 2.336 -8.045 1.00 0.00 C ATOM 297 O ILE A 20 10.095 2.311 -6.969 1.00 0.00 O ATOM 298 CB ILE A 20 9.248 0.609 -9.222 1.00 0.00 C ATOM 299 CG1 ILE A 20 8.477 1.680 -9.989 1.00 0.00 C ATOM 300 CG2 ILE A 20 8.533 0.310 -7.899 1.00 0.00 C ATOM 301 CD1 ILE A 20 7.315 1.031 -10.743 1.00 0.00 C ATOM 0 H ILE A 20 10.994 -0.547 -7.699 1.00 0.00 H new ATOM 0 HA ILE A 20 11.131 1.388 -9.925 1.00 0.00 H new ATOM 0 HB ILE A 20 9.289 -0.311 -9.806 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.100 2.436 -9.300 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.140 2.189 -10.689 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.518 -0.032 -8.103 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.076 -0.466 -7.360 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.496 1.215 -7.293 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.764 1.796 -11.291 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.703 0.292 -11.444 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.648 0.542 -10.033 1.00 0.00 H new ATOM 313 N PRO A 21 11.379 3.433 -8.435 1.00 0.00 N ATOM 314 CA PRO A 21 11.452 4.655 -7.606 1.00 0.00 C ATOM 315 C PRO A 21 10.303 5.642 -7.855 1.00 0.00 C ATOM 316 O PRO A 21 9.291 5.298 -8.464 1.00 0.00 O ATOM 317 CB PRO A 21 12.789 5.244 -8.039 1.00 0.00 C ATOM 318 CG PRO A 21 13.098 4.696 -9.433 1.00 0.00 C ATOM 319 CD PRO A 21 12.131 3.539 -9.703 1.00 0.00 C ATOM 0 HA PRO A 21 11.368 4.440 -6.541 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.742 6.333 -8.056 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.575 4.970 -7.336 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.981 5.476 -10.185 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.131 4.352 -9.489 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.473 3.751 -10.546 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.661 2.616 -9.936 1.00 0.00 H new ATOM 327 N LEU A 22 10.469 6.870 -7.350 1.00 0.00 N ATOM 328 CA LEU A 22 9.437 7.905 -7.493 1.00 0.00 C ATOM 329 C LEU A 22 9.264 8.358 -8.939 1.00 0.00 C ATOM 330 O LEU A 22 8.156 8.686 -9.360 1.00 0.00 O ATOM 331 CB LEU A 22 9.763 9.133 -6.632 1.00 0.00 C ATOM 332 CG LEU A 22 9.358 9.043 -5.156 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.876 8.685 -5.052 1.00 0.00 C ATOM 334 CD2 LEU A 22 10.192 7.975 -4.448 1.00 0.00 C ATOM 0 H LEU A 22 11.301 7.170 -6.842 1.00 0.00 H new ATOM 0 HA LEU A 22 8.506 7.449 -7.156 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.837 9.314 -6.684 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.272 10.001 -7.071 1.00 0.00 H new ATOM 0 HG LEU A 22 9.535 10.007 -4.680 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.590 8.621 -4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.281 9.454 -5.545 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.699 7.724 -5.535 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.897 7.918 -3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.026 7.009 -4.924 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.248 8.235 -4.514 1.00 0.00 H new ATOM 346 N ARG A 23 10.353 8.384 -9.700 1.00 0.00 N ATOM 347 CA ARG A 23 10.264 8.809 -11.100 1.00 0.00 C ATOM 348 C ARG A 23 9.292 7.919 -11.883 1.00 0.00 C ATOM 349 O ARG A 23 8.815 8.298 -12.954 1.00 0.00 O ATOM 350 CB ARG A 23 11.639 8.773 -11.773 1.00 0.00 C ATOM 351 CG ARG A 23 12.257 7.382 -11.616 1.00 0.00 C ATOM 352 CD ARG A 23 13.762 7.508 -11.340 1.00 0.00 C ATOM 353 NE ARG A 23 14.528 6.681 -12.277 1.00 0.00 N ATOM 354 CZ ARG A 23 14.776 7.073 -13.534 1.00 0.00 C ATOM 355 NH1 ARG A 23 14.331 8.220 -13.991 1.00 0.00 N ATOM 356 NH2 ARG A 23 15.471 6.299 -14.321 1.00 0.00 N ATOM 0 H ARG A 23 11.288 8.124 -9.385 1.00 0.00 H new ATOM 0 HA ARG A 23 9.892 9.834 -11.106 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.543 9.021 -12.830 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.292 9.523 -11.327 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.772 6.849 -10.798 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.092 6.797 -12.521 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.068 8.550 -11.432 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.977 7.202 -10.316 1.00 0.00 H new ATOM 0 HE ARG A 23 14.884 5.778 -11.962 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.785 8.833 -13.386 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.532 8.499 -14.951 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.820 5.404 -13.978 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.665 6.589 -15.280 1.00 0.00 H new ATOM 370 N ALA A 24 8.992 6.735 -11.339 1.00 0.00 N ATOM 371 CA ALA A 24 8.070 5.816 -11.997 1.00 0.00 C ATOM 372 C ALA A 24 6.712 5.843 -11.302 1.00 0.00 C ATOM 373 O ALA A 24 5.664 5.887 -11.947 1.00 0.00 O ATOM 374 CB ALA A 24 8.616 4.391 -11.944 1.00 0.00 C ATOM 0 H ALA A 24 9.372 6.397 -10.455 1.00 0.00 H new ATOM 0 HA ALA A 24 7.960 6.131 -13.035 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.918 3.715 -12.439 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.580 4.352 -12.451 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.740 4.087 -10.905 1.00 0.00 H new ATOM 380 N ILE A 25 6.748 5.812 -9.973 1.00 0.00 N ATOM 381 CA ILE A 25 5.527 5.827 -9.177 1.00 0.00 C ATOM 382 C ILE A 25 4.999 7.254 -9.052 1.00 0.00 C ATOM 383 O ILE A 25 5.739 8.225 -9.198 1.00 0.00 O ATOM 384 CB ILE A 25 5.789 5.250 -7.778 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.533 3.913 -7.905 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.460 5.017 -7.057 1.00 0.00 C ATOM 387 CD1 ILE A 25 6.891 3.376 -6.513 1.00 0.00 C ATOM 0 H ILE A 25 7.608 5.776 -9.426 1.00 0.00 H new ATOM 0 HA ILE A 25 4.782 5.210 -9.679 1.00 0.00 H new ATOM 0 HB ILE A 25 6.394 5.956 -7.209 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.911 3.190 -8.433 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.439 4.047 -8.496 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.651 4.608 -6.065 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.927 5.963 -6.963 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.854 4.314 -7.629 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.418 2.427 -6.614 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.530 4.094 -5.999 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.979 3.225 -5.936 1.00 0.00 H new ATOM 399 N LEU A 26 3.705 7.364 -8.794 1.00 0.00 N ATOM 400 CA LEU A 26 3.062 8.671 -8.663 1.00 0.00 C ATOM 401 C LEU A 26 2.505 8.861 -7.259 1.00 0.00 C ATOM 402 O LEU A 26 2.736 9.883 -6.617 1.00 0.00 O ATOM 403 CB LEU A 26 1.924 8.804 -9.671 1.00 0.00 C ATOM 404 CG LEU A 26 2.366 9.127 -11.096 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.141 9.208 -12.003 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.099 10.471 -11.107 1.00 0.00 C ATOM 0 H LEU A 26 3.077 6.569 -8.671 1.00 0.00 H new ATOM 0 HA LEU A 26 3.815 9.435 -8.856 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.358 7.873 -9.683 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.245 9.586 -9.330 1.00 0.00 H new ATOM 0 HG LEU A 26 3.033 8.344 -11.457 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.456 9.439 -13.021 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.617 8.252 -11.993 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.473 9.991 -11.644 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.416 10.704 -12.123 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.431 11.253 -10.747 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.973 10.414 -10.459 1.00 0.00 H new ATOM 418 N CYS A 27 1.772 7.861 -6.794 1.00 0.00 N ATOM 419 CA CYS A 27 1.182 7.912 -5.457 1.00 0.00 C ATOM 420 C CYS A 27 0.989 6.496 -4.929 1.00 0.00 C ATOM 421 O CYS A 27 1.329 5.524 -5.605 1.00 0.00 O ATOM 422 CB CYS A 27 -0.168 8.643 -5.478 1.00 0.00 C ATOM 423 SG CYS A 27 -1.298 7.837 -6.643 1.00 0.00 S ATOM 0 H CYS A 27 1.570 7.008 -7.315 1.00 0.00 H new ATOM 0 HA CYS A 27 1.860 8.461 -4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.604 8.645 -4.479 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.021 9.685 -5.764 1.00 0.00 H new ATOM 428 N TYR A 28 0.447 6.375 -3.718 1.00 0.00 N ATOM 429 CA TYR A 28 0.235 5.051 -3.141 1.00 0.00 C ATOM 430 C TYR A 28 -1.129 4.943 -2.454 1.00 0.00 C ATOM 431 O TYR A 28 -1.724 5.942 -2.059 1.00 0.00 O ATOM 432 CB TYR A 28 1.395 4.695 -2.186 1.00 0.00 C ATOM 433 CG TYR A 28 1.093 5.047 -0.740 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.683 6.340 -0.403 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.226 4.070 0.252 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.404 6.659 0.932 1.00 0.00 C ATOM 437 CE2 TYR A 28 0.947 4.387 1.588 1.00 0.00 C ATOM 438 CZ TYR A 28 0.536 5.682 1.927 1.00 0.00 C ATOM 439 OH TYR A 28 0.260 5.996 3.243 1.00 0.00 O ATOM 0 H TYR A 28 0.154 7.156 -3.131 1.00 0.00 H new ATOM 0 HA TYR A 28 0.228 4.321 -3.950 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.606 3.628 -2.259 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.296 5.221 -2.503 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.581 7.092 -1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.544 3.072 -0.012 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.087 7.658 1.194 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.049 3.634 2.355 1.00 0.00 H new ATOM 0 HH TYR A 28 0.400 5.205 3.804 1.00 0.00 H new ATOM 449 N ARG A 29 -1.604 3.707 -2.318 1.00 0.00 N ATOM 450 CA ARG A 29 -2.893 3.461 -1.676 1.00 0.00 C ATOM 451 C ARG A 29 -2.994 2.008 -1.216 1.00 0.00 C ATOM 452 O ARG A 29 -2.606 1.086 -1.934 1.00 0.00 O ATOM 453 CB ARG A 29 -4.047 3.765 -2.638 1.00 0.00 C ATOM 454 CG ARG A 29 -3.814 3.049 -3.970 1.00 0.00 C ATOM 455 CD ARG A 29 -5.161 2.714 -4.613 1.00 0.00 C ATOM 456 NE ARG A 29 -5.644 1.411 -4.152 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.773 0.861 -4.625 1.00 0.00 C ATOM 458 NH1 ARG A 29 -7.500 1.473 -5.529 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.154 -0.303 -4.177 1.00 0.00 N ATOM 0 H ARG A 29 -1.122 2.868 -2.640 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.965 4.121 -0.811 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.992 3.441 -2.201 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.123 4.840 -2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.228 3.681 -4.637 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.239 2.137 -3.809 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.890 3.486 -4.366 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.060 2.707 -5.698 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.105 0.905 -3.449 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.210 2.384 -5.885 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.355 1.038 -5.876 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.595 -0.787 -3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.011 -0.730 -4.530 1.00 0.00 H new ATOM 473 N ASN A 30 -3.522 1.816 -0.010 1.00 0.00 N ATOM 474 CA ASN A 30 -3.675 0.471 0.541 1.00 0.00 C ATOM 475 C ASN A 30 -4.712 -0.311 -0.258 1.00 0.00 C ATOM 476 O ASN A 30 -5.546 0.270 -0.953 1.00 0.00 O ATOM 477 CB ASN A 30 -4.120 0.538 2.003 1.00 0.00 C ATOM 478 CG ASN A 30 -2.895 0.630 2.906 1.00 0.00 C ATOM 479 OD1 ASN A 30 -2.102 1.565 2.794 1.00 0.00 O ATOM 480 ND2 ASN A 30 -2.689 -0.295 3.803 1.00 0.00 N ATOM 0 H ASN A 30 -3.848 2.566 0.600 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.710 -0.032 0.480 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.765 1.403 2.158 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.706 -0.346 2.256 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.871 -0.243 4.411 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.346 -1.070 3.896 1.00 0.00 H new ATOM 487 N THR A 31 -4.654 -1.636 -0.153 1.00 0.00 N ATOM 488 CA THR A 31 -5.600 -2.482 -0.876 1.00 0.00 C ATOM 489 C THR A 31 -6.100 -3.619 0.019 1.00 0.00 C ATOM 490 O THR A 31 -5.947 -4.800 -0.298 1.00 0.00 O ATOM 491 CB THR A 31 -4.939 -3.066 -2.129 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.855 -3.933 -2.784 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.683 -3.850 -1.737 1.00 0.00 C ATOM 0 H THR A 31 -3.974 -2.141 0.416 1.00 0.00 H new ATOM 0 HA THR A 31 -6.450 -1.867 -1.172 1.00 0.00 H new ATOM 0 HB THR A 31 -4.659 -2.254 -2.800 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.056 -4.696 -2.203 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.218 -4.263 -2.632 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.980 -3.184 -1.237 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.956 -4.662 -1.063 1.00 0.00 H new ATOM 501 N SER A 32 -6.713 -3.245 1.142 1.00 0.00 N ATOM 502 CA SER A 32 -7.249 -4.231 2.084 1.00 0.00 C ATOM 503 C SER A 32 -6.180 -5.245 2.489 1.00 0.00 C ATOM 504 O SER A 32 -5.055 -5.218 1.991 1.00 0.00 O ATOM 505 CB SER A 32 -8.423 -4.982 1.458 1.00 0.00 C ATOM 506 OG SER A 32 -9.612 -4.224 1.632 1.00 0.00 O ATOM 0 H SER A 32 -6.851 -2.274 1.422 1.00 0.00 H new ATOM 0 HA SER A 32 -7.583 -3.689 2.969 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.238 -5.151 0.397 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.532 -5.962 1.922 1.00 0.00 H new ATOM 0 HG SER A 32 -10.367 -4.702 1.230 1.00 0.00 H new ATOM 512 N SER A 33 -6.553 -6.149 3.390 1.00 0.00 N ATOM 513 CA SER A 33 -5.626 -7.181 3.847 1.00 0.00 C ATOM 514 C SER A 33 -5.867 -8.498 3.102 1.00 0.00 C ATOM 515 O SER A 33 -5.476 -9.567 3.570 1.00 0.00 O ATOM 516 CB SER A 33 -5.793 -7.422 5.347 1.00 0.00 C ATOM 517 OG SER A 33 -4.567 -7.896 5.886 1.00 0.00 O ATOM 0 H SER A 33 -7.480 -6.189 3.815 1.00 0.00 H new ATOM 0 HA SER A 33 -4.614 -6.832 3.642 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.089 -6.499 5.845 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.586 -8.148 5.524 1.00 0.00 H new ATOM 0 HG SER A 33 -4.279 -8.692 5.392 1.00 0.00 H new ATOM 523 N ILE A 34 -6.519 -8.412 1.939 1.00 0.00 N ATOM 524 CA ILE A 34 -6.809 -9.607 1.143 1.00 0.00 C ATOM 525 C ILE A 34 -5.522 -10.347 0.785 1.00 0.00 C ATOM 526 O ILE A 34 -5.433 -11.567 0.923 1.00 0.00 O ATOM 527 CB ILE A 34 -7.569 -9.237 -0.153 1.00 0.00 C ATOM 528 CG1 ILE A 34 -7.711 -10.479 -1.057 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.814 -8.147 -0.927 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.123 -10.546 -1.626 1.00 0.00 C ATOM 0 H ILE A 34 -6.852 -7.538 1.532 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.438 -10.260 1.748 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.555 -8.867 0.127 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.984 -10.434 -1.868 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.496 -11.382 -0.486 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.363 -7.899 -1.835 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.722 -7.257 -0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.821 -8.510 -1.191 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.217 -11.425 -2.264 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.842 -10.612 -0.809 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.322 -9.649 -2.213 1.00 0.00 H new ATOM 542 N CYS A 35 -4.543 -9.603 0.297 1.00 0.00 N ATOM 543 CA CYS A 35 -3.282 -10.208 -0.112 1.00 0.00 C ATOM 544 C CYS A 35 -2.628 -10.949 1.055 1.00 0.00 C ATOM 545 O CYS A 35 -3.213 -11.087 2.129 1.00 0.00 O ATOM 546 CB CYS A 35 -2.310 -9.149 -0.642 1.00 0.00 C ATOM 547 SG CYS A 35 -3.114 -8.150 -1.926 1.00 0.00 S ATOM 0 H CYS A 35 -4.593 -8.592 0.175 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.507 -10.918 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.979 -8.507 0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.421 -9.631 -1.049 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.280 -7.255 -2.365 1.00 0.00 H new ATOM 552 N SER A 36 -1.411 -11.430 0.824 1.00 0.00 N ATOM 553 CA SER A 36 -0.682 -12.167 1.854 1.00 0.00 C ATOM 554 C SER A 36 -0.202 -11.226 2.959 1.00 0.00 C ATOM 555 O SER A 36 0.977 -10.880 3.034 1.00 0.00 O ATOM 556 CB SER A 36 0.523 -12.884 1.244 1.00 0.00 C ATOM 557 OG SER A 36 0.105 -14.129 0.702 1.00 0.00 O ATOM 0 H SER A 36 -0.911 -11.325 -0.059 1.00 0.00 H new ATOM 0 HA SER A 36 -1.363 -12.902 2.284 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.971 -12.267 0.465 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.288 -13.044 2.004 1.00 0.00 H new ATOM 0 HG SER A 36 0.875 -14.590 0.309 1.00 0.00 H new ATOM 563 N ASN A 37 -1.134 -10.827 3.823 1.00 0.00 N ATOM 564 CA ASN A 37 -0.810 -9.932 4.937 1.00 0.00 C ATOM 565 C ASN A 37 -0.297 -8.589 4.425 1.00 0.00 C ATOM 566 O ASN A 37 0.698 -8.518 3.705 1.00 0.00 O ATOM 567 CB ASN A 37 0.255 -10.562 5.840 1.00 0.00 C ATOM 568 CG ASN A 37 -0.424 -11.384 6.929 1.00 0.00 C ATOM 569 OD1 ASN A 37 -0.537 -10.940 8.073 1.00 0.00 O ATOM 570 ND2 ASN A 37 -0.889 -12.569 6.641 1.00 0.00 N ATOM 0 H ASN A 37 -2.114 -11.106 3.776 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.724 -9.772 5.508 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.918 -11.196 5.251 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.873 -9.784 6.289 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -1.346 -13.127 7.363 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.796 -12.937 5.694 1.00 0.00 H new ATOM 577 N GLU A 38 -0.991 -7.520 4.810 1.00 0.00 N ATOM 578 CA GLU A 38 -0.601 -6.174 4.393 1.00 0.00 C ATOM 579 C GLU A 38 -0.612 -6.060 2.871 1.00 0.00 C ATOM 580 O GLU A 38 0.317 -6.499 2.195 1.00 0.00 O ATOM 581 CB GLU A 38 0.800 -5.837 4.907 1.00 0.00 C ATOM 582 CG GLU A 38 0.739 -5.562 6.411 1.00 0.00 C ATOM 583 CD GLU A 38 2.147 -5.318 6.943 1.00 0.00 C ATOM 584 OE1 GLU A 38 2.644 -4.218 6.765 1.00 0.00 O ATOM 585 OE2 GLU A 38 2.709 -6.236 7.519 1.00 0.00 O ATOM 0 H GLU A 38 -1.819 -7.558 5.405 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.321 -5.472 4.815 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.482 -6.663 4.705 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.191 -4.965 4.383 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.110 -4.694 6.607 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.285 -6.408 6.928 1.00 0.00 H new ATOM 592 N GLY A 39 -1.677 -5.465 2.342 1.00 0.00 N ATOM 593 CA GLY A 39 -1.802 -5.297 0.898 1.00 0.00 C ATOM 594 C GLY A 39 -1.733 -3.823 0.515 1.00 0.00 C ATOM 595 O GLY A 39 -2.603 -3.032 0.875 1.00 0.00 O ATOM 0 H GLY A 39 -2.458 -5.095 2.884 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.007 -5.846 0.394 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.747 -5.721 0.559 1.00 0.00 H new ATOM 599 N LEU A 40 -0.685 -3.465 -0.220 1.00 0.00 N ATOM 600 CA LEU A 40 -0.505 -2.081 -0.651 1.00 0.00 C ATOM 601 C LEU A 40 -0.396 -2.000 -2.167 1.00 0.00 C ATOM 602 O LEU A 40 0.043 -2.940 -2.828 1.00 0.00 O ATOM 603 CB LEU A 40 0.757 -1.489 -0.023 1.00 0.00 C ATOM 604 CG LEU A 40 1.118 -0.071 -0.472 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.019 0.892 -0.036 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.440 0.349 0.176 1.00 0.00 C ATOM 0 H LEU A 40 0.046 -4.106 -0.528 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.375 -1.511 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.636 -1.488 1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.596 -2.147 -0.249 1.00 0.00 H new ATOM 0 HG LEU A 40 1.219 -0.049 -1.557 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.274 1.903 -0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.926 0.595 -0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.077 0.867 1.049 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.697 1.359 -0.144 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.337 0.327 1.261 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.229 -0.340 -0.127 1.00 0.00 H new ATOM 618 N ILE A 41 -0.802 -0.857 -2.704 1.00 0.00 N ATOM 619 CA ILE A 41 -0.750 -0.634 -4.139 1.00 0.00 C ATOM 620 C ILE A 41 -0.276 0.791 -4.416 1.00 0.00 C ATOM 621 O ILE A 41 -0.354 1.668 -3.555 1.00 0.00 O ATOM 622 CB ILE A 41 -2.138 -0.866 -4.765 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.506 -2.347 -4.626 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.127 -0.482 -6.254 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.925 -2.582 -5.151 1.00 0.00 C ATOM 0 H ILE A 41 -1.170 -0.072 -2.167 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.049 -1.338 -4.586 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.870 -0.245 -4.249 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.797 -2.961 -5.182 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.440 -2.651 -3.581 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.115 -0.652 -6.681 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.864 0.571 -6.356 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.394 -1.092 -6.782 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.181 -3.637 -5.049 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.630 -1.981 -4.576 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.976 -2.296 -6.202 1.00 0.00 H new ATOM 637 N PHE A 42 0.217 1.007 -5.630 1.00 0.00 N ATOM 638 CA PHE A 42 0.703 2.322 -6.018 1.00 0.00 C ATOM 639 C PHE A 42 0.136 2.723 -7.373 1.00 0.00 C ATOM 640 O PHE A 42 -0.582 1.960 -8.019 1.00 0.00 O ATOM 641 CB PHE A 42 2.226 2.330 -6.121 1.00 0.00 C ATOM 642 CG PHE A 42 2.850 2.369 -4.745 1.00 0.00 C ATOM 643 CD1 PHE A 42 2.872 1.216 -3.952 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.433 3.552 -4.272 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.476 1.247 -2.692 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.033 3.582 -3.010 1.00 0.00 C ATOM 647 CZ PHE A 42 4.057 2.430 -2.221 1.00 0.00 C ATOM 0 H PHE A 42 0.290 0.294 -6.356 1.00 0.00 H new ATOM 0 HA PHE A 42 0.380 3.027 -5.252 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.565 1.442 -6.655 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.553 3.194 -6.699 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.423 0.303 -4.313 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.419 4.442 -4.884 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.494 0.357 -2.081 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.478 4.496 -2.645 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.524 2.452 -1.247 1.00 0.00 H new ATOM 657 N LYS A 43 0.488 3.928 -7.800 1.00 0.00 N ATOM 658 CA LYS A 43 0.035 4.439 -9.091 1.00 0.00 C ATOM 659 C LYS A 43 1.235 4.908 -9.902 1.00 0.00 C ATOM 660 O LYS A 43 2.215 5.385 -9.344 1.00 0.00 O ATOM 661 CB LYS A 43 -0.923 5.616 -8.903 1.00 0.00 C ATOM 662 CG LYS A 43 -1.813 5.750 -10.139 1.00 0.00 C ATOM 663 CD LYS A 43 -2.901 4.675 -10.105 1.00 0.00 C ATOM 664 CE LYS A 43 -4.055 5.082 -11.023 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.117 5.752 -10.220 1.00 0.00 N ATOM 0 H LYS A 43 1.083 4.569 -7.276 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.485 3.636 -9.614 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.536 5.462 -8.015 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.360 6.536 -8.746 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.267 6.741 -10.167 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.214 5.648 -11.044 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.490 3.717 -10.424 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.263 4.543 -9.086 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.695 5.754 -11.802 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.462 4.204 -11.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.902 6.029 -10.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.468 5.097 -9.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.724 6.599 -9.762 1.00 0.00 H new ATOM 679 N LEU A 44 1.159 4.771 -11.221 1.00 0.00 N ATOM 680 CA LEU A 44 2.269 5.196 -12.074 1.00 0.00 C ATOM 681 C LEU A 44 1.765 6.066 -13.222 1.00 0.00 C ATOM 682 O LEU A 44 0.561 6.179 -13.456 1.00 0.00 O ATOM 683 CB LEU A 44 3.003 3.986 -12.648 1.00 0.00 C ATOM 684 CG LEU A 44 3.429 2.935 -11.619 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.308 1.912 -11.441 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.693 2.225 -12.110 1.00 0.00 C ATOM 0 H LEU A 44 0.359 4.378 -11.717 1.00 0.00 H new ATOM 0 HA LEU A 44 2.957 5.775 -11.458 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.360 3.508 -13.387 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.890 4.336 -13.176 1.00 0.00 H new ATOM 0 HG LEU A 44 3.632 3.422 -10.665 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.611 1.164 -10.709 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.407 2.417 -11.093 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.105 1.425 -12.395 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.997 1.477 -11.378 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.490 1.738 -13.064 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.493 2.954 -12.238 1.00 0.00 H new ATOM 698 N LYS A 45 2.705 6.685 -13.934 1.00 0.00 N ATOM 699 CA LYS A 45 2.355 7.552 -15.058 1.00 0.00 C ATOM 700 C LYS A 45 2.150 6.739 -16.335 1.00 0.00 C ATOM 701 O LYS A 45 1.454 7.174 -17.253 1.00 0.00 O ATOM 702 CB LYS A 45 3.454 8.589 -15.298 1.00 0.00 C ATOM 703 CG LYS A 45 3.170 9.838 -14.464 1.00 0.00 C ATOM 704 CD LYS A 45 3.959 11.021 -15.028 1.00 0.00 C ATOM 705 CE LYS A 45 4.265 12.013 -13.903 1.00 0.00 C ATOM 706 NZ LYS A 45 5.347 12.941 -14.340 1.00 0.00 N ATOM 0 H LYS A 45 3.706 6.604 -13.755 1.00 0.00 H new ATOM 0 HA LYS A 45 1.423 8.058 -14.805 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.425 8.173 -15.030 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.499 8.848 -16.356 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.103 10.061 -14.476 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.448 9.665 -13.424 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.887 10.671 -15.481 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.386 11.512 -15.815 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.368 12.577 -13.647 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.571 11.477 -13.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.555 13.615 -13.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.204 12.395 -14.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.038 13.461 -15.186 1.00 0.00 H new ATOM 720 N ARG A 46 2.755 5.553 -16.388 1.00 0.00 N ATOM 721 CA ARG A 46 2.620 4.691 -17.563 1.00 0.00 C ATOM 722 C ARG A 46 1.147 4.400 -17.865 1.00 0.00 C ATOM 723 O ARG A 46 0.791 4.053 -18.992 1.00 0.00 O ATOM 724 CB ARG A 46 3.352 3.366 -17.339 1.00 0.00 C ATOM 725 CG ARG A 46 4.862 3.595 -17.410 1.00 0.00 C ATOM 726 CD ARG A 46 5.339 3.409 -18.852 1.00 0.00 C ATOM 727 NE ARG A 46 5.658 2.003 -19.114 1.00 0.00 N ATOM 728 CZ ARG A 46 6.799 1.439 -18.691 1.00 0.00 C ATOM 729 NH1 ARG A 46 7.690 2.128 -18.019 1.00 0.00 N ATOM 730 NH2 ARG A 46 7.026 0.181 -18.952 1.00 0.00 N ATOM 0 H ARG A 46 3.336 5.170 -15.642 1.00 0.00 H new ATOM 0 HA ARG A 46 3.061 5.217 -18.410 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.083 2.950 -16.368 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.048 2.639 -18.093 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.105 4.599 -17.062 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.378 2.896 -16.752 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.566 3.747 -19.542 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.219 4.027 -19.032 1.00 0.00 H new ATOM 0 HE ARG A 46 4.990 1.435 -19.635 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.522 3.112 -17.809 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.551 1.680 -17.706 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.339 -0.364 -19.473 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.891 -0.258 -18.635 1.00 0.00 H new ATOM 744 N GLY A 47 0.295 4.541 -16.848 1.00 0.00 N ATOM 745 CA GLY A 47 -1.132 4.287 -17.024 1.00 0.00 C ATOM 746 C GLY A 47 -1.528 2.985 -16.338 1.00 0.00 C ATOM 747 O GLY A 47 -2.409 2.264 -16.805 1.00 0.00 O ATOM 0 H GLY A 47 0.565 4.826 -15.907 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.709 5.114 -16.610 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.370 4.233 -18.086 1.00 0.00 H new ATOM 751 N LYS A 48 -0.862 2.695 -15.224 1.00 0.00 N ATOM 752 CA LYS A 48 -1.144 1.475 -14.475 1.00 0.00 C ATOM 753 C LYS A 48 -0.793 1.662 -13.002 1.00 0.00 C ATOM 754 O LYS A 48 -0.434 2.756 -12.566 1.00 0.00 O ATOM 755 CB LYS A 48 -0.335 0.302 -15.044 1.00 0.00 C ATOM 756 CG LYS A 48 -1.211 -0.513 -16.002 1.00 0.00 C ATOM 757 CD LYS A 48 -0.346 -1.540 -16.738 1.00 0.00 C ATOM 758 CE LYS A 48 0.067 -0.981 -18.101 1.00 0.00 C ATOM 759 NZ LYS A 48 -1.054 -1.153 -19.068 1.00 0.00 N ATOM 0 H LYS A 48 -0.130 3.282 -14.823 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.208 1.258 -14.566 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.545 0.675 -15.568 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.022 -0.333 -14.233 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.002 -1.019 -15.447 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.697 0.149 -16.719 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.539 -1.775 -16.147 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.899 -2.470 -16.868 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.325 0.074 -18.010 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.956 -1.497 -18.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.774 -0.773 -19.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.280 -2.164 -19.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.892 -0.642 -18.723 1.00 0.00 H new ATOM 773 N GLU A 49 -0.902 0.577 -12.241 1.00 0.00 N ATOM 774 CA GLU A 49 -0.597 0.619 -10.813 1.00 0.00 C ATOM 775 C GLU A 49 0.529 -0.355 -10.484 1.00 0.00 C ATOM 776 O GLU A 49 1.080 -1.014 -11.365 1.00 0.00 O ATOM 777 CB GLU A 49 -1.835 0.241 -9.994 1.00 0.00 C ATOM 778 CG GLU A 49 -2.922 1.297 -10.190 1.00 0.00 C ATOM 779 CD GLU A 49 -4.295 0.638 -10.095 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.583 0.063 -9.058 1.00 0.00 O ATOM 781 OE2 GLU A 49 -5.037 0.718 -11.060 1.00 0.00 O ATOM 0 H GLU A 49 -1.197 -0.337 -12.585 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.288 1.633 -10.561 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.204 -0.737 -10.304 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.575 0.164 -8.938 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.828 2.076 -9.433 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.805 1.779 -11.160 1.00 0.00 H new ATOM 788 N ALA A 50 0.856 -0.438 -9.200 1.00 0.00 N ATOM 789 CA ALA A 50 1.914 -1.333 -8.745 1.00 0.00 C ATOM 790 C ALA A 50 1.532 -1.941 -7.400 1.00 0.00 C ATOM 791 O ALA A 50 0.919 -1.284 -6.565 1.00 0.00 O ATOM 792 CB ALA A 50 3.232 -0.567 -8.606 1.00 0.00 C ATOM 0 H ALA A 50 0.407 0.100 -8.459 1.00 0.00 H new ATOM 0 HA ALA A 50 2.042 -2.128 -9.480 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.014 -1.246 -8.266 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.512 -0.146 -9.572 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.110 0.238 -7.881 1.00 0.00 H new ATOM 798 N CYS A 51 1.888 -3.205 -7.200 1.00 0.00 N ATOM 799 CA CYS A 51 1.560 -3.884 -5.948 1.00 0.00 C ATOM 800 C CYS A 51 2.705 -3.774 -4.946 1.00 0.00 C ATOM 801 O CYS A 51 3.876 -3.681 -5.315 1.00 0.00 O ATOM 802 CB CYS A 51 1.260 -5.362 -6.201 1.00 0.00 C ATOM 803 SG CYS A 51 -0.445 -5.541 -6.787 1.00 0.00 S ATOM 0 H CYS A 51 2.396 -3.775 -7.876 1.00 0.00 H new ATOM 0 HA CYS A 51 0.677 -3.397 -5.534 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.954 -5.764 -6.940 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.403 -5.935 -5.285 1.00 0.00 H new ATOM 808 N ALA A 52 2.338 -3.787 -3.668 1.00 0.00 N ATOM 809 CA ALA A 52 3.316 -3.691 -2.588 1.00 0.00 C ATOM 810 C ALA A 52 2.702 -4.214 -1.292 1.00 0.00 C ATOM 811 O ALA A 52 1.548 -4.645 -1.271 1.00 0.00 O ATOM 812 CB ALA A 52 3.753 -2.240 -2.385 1.00 0.00 C ATOM 0 H ALA A 52 1.370 -3.863 -3.354 1.00 0.00 H new ATOM 0 HA ALA A 52 4.187 -4.290 -2.856 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.482 -2.189 -1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.204 -1.864 -3.303 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.886 -1.631 -2.131 1.00 0.00 H new ATOM 818 N LEU A 53 3.479 -4.180 -0.213 1.00 0.00 N ATOM 819 CA LEU A 53 2.981 -4.663 1.072 1.00 0.00 C ATOM 820 C LEU A 53 2.187 -3.571 1.789 1.00 0.00 C ATOM 821 O LEU A 53 0.961 -3.564 1.742 1.00 0.00 O ATOM 822 CB LEU A 53 4.137 -5.141 1.957 1.00 0.00 C ATOM 823 CG LEU A 53 4.436 -6.641 1.874 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.166 -7.435 2.192 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.910 -6.987 0.460 1.00 0.00 C ATOM 0 H LEU A 53 4.437 -3.831 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 53 2.318 -5.507 0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.037 -4.590 1.683 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.911 -4.887 2.993 1.00 0.00 H new ATOM 0 HG LEU A 53 5.214 -6.896 2.594 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.380 -8.502 2.133 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.825 -7.189 3.198 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.388 -7.180 1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.123 -8.054 0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.131 -6.731 -0.258 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.814 -6.423 0.231 1.00 0.00 H new ATOM 837 N ASP A 54 2.898 -2.651 2.446 1.00 0.00 N ATOM 838 CA ASP A 54 2.248 -1.547 3.170 1.00 0.00 C ATOM 839 C ASP A 54 3.273 -0.722 3.946 1.00 0.00 C ATOM 840 O ASP A 54 3.514 0.443 3.633 1.00 0.00 O ATOM 841 CB ASP A 54 1.184 -2.066 4.155 1.00 0.00 C ATOM 842 CG ASP A 54 0.468 -0.892 4.824 1.00 0.00 C ATOM 843 OD1 ASP A 54 -0.016 -0.032 4.106 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.418 -0.871 6.043 1.00 0.00 O ATOM 0 H ASP A 54 3.917 -2.645 2.494 1.00 0.00 H new ATOM 0 HA ASP A 54 1.765 -0.921 2.420 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.462 -2.689 3.627 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.654 -2.694 4.912 1.00 0.00 H new ATOM 849 N THR A 55 3.842 -1.323 4.986 1.00 0.00 N ATOM 850 CA THR A 55 4.802 -0.607 5.821 1.00 0.00 C ATOM 851 C THR A 55 6.242 -1.070 5.583 1.00 0.00 C ATOM 852 O THR A 55 7.003 -1.272 6.534 1.00 0.00 O ATOM 853 CB THR A 55 4.451 -0.796 7.299 1.00 0.00 C ATOM 854 OG1 THR A 55 3.040 -0.879 7.442 1.00 0.00 O ATOM 855 CG2 THR A 55 4.978 0.392 8.106 1.00 0.00 C ATOM 0 H THR A 55 3.660 -2.286 5.268 1.00 0.00 H new ATOM 0 HA THR A 55 4.740 0.446 5.547 1.00 0.00 H new ATOM 0 HB THR A 55 4.909 -1.714 7.667 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.814 -1.002 8.388 1.00 0.00 H new ATOM 0 HG21 THR A 55 4.728 0.257 9.158 1.00 0.00 H new ATOM 0 HG22 THR A 55 6.061 0.455 7.996 1.00 0.00 H new ATOM 0 HG23 THR A 55 4.522 1.312 7.740 1.00 0.00 H new ATOM 863 N VAL A 56 6.634 -1.201 4.315 1.00 0.00 N ATOM 864 CA VAL A 56 8.009 -1.598 4.018 1.00 0.00 C ATOM 865 C VAL A 56 8.932 -0.424 4.397 1.00 0.00 C ATOM 866 O VAL A 56 8.587 0.371 5.272 1.00 0.00 O ATOM 867 CB VAL A 56 8.179 -1.996 2.531 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.093 -2.996 2.129 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.073 -0.768 1.626 1.00 0.00 C ATOM 0 H VAL A 56 6.040 -1.044 3.501 1.00 0.00 H new ATOM 0 HA VAL A 56 8.273 -2.482 4.599 1.00 0.00 H new ATOM 0 HB VAL A 56 9.165 -2.447 2.414 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.220 -3.270 1.082 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.172 -3.888 2.750 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.112 -2.543 2.269 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.195 -1.071 0.586 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.096 -0.303 1.756 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.852 -0.053 1.890 1.00 0.00 H new ATOM 879 N GLY A 57 10.087 -0.305 3.743 1.00 0.00 N ATOM 880 CA GLY A 57 10.999 0.796 4.053 1.00 0.00 C ATOM 881 C GLY A 57 10.916 1.885 2.989 1.00 0.00 C ATOM 882 O GLY A 57 10.980 3.078 3.289 1.00 0.00 O ATOM 0 H GLY A 57 10.408 -0.940 3.013 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.752 1.215 5.028 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.020 0.421 4.117 1.00 0.00 H new ATOM 886 N TRP A 58 10.789 1.456 1.741 1.00 0.00 N ATOM 887 CA TRP A 58 10.716 2.386 0.618 1.00 0.00 C ATOM 888 C TRP A 58 9.305 2.974 0.427 1.00 0.00 C ATOM 889 O TRP A 58 9.125 3.921 -0.332 1.00 0.00 O ATOM 890 CB TRP A 58 11.159 1.672 -0.665 1.00 0.00 C ATOM 891 CG TRP A 58 10.177 0.600 -1.023 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.290 -0.713 -0.714 1.00 0.00 C ATOM 893 CD2 TRP A 58 8.932 0.744 -1.752 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.185 -1.383 -1.215 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.323 -0.523 -1.868 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.284 1.848 -2.321 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.108 -0.687 -2.535 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.063 1.690 -2.991 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.478 0.423 -3.099 1.00 0.00 C ATOM 0 H TRP A 58 10.734 0.472 1.479 1.00 0.00 H new ATOM 0 HA TRP A 58 11.383 3.219 0.839 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.239 2.390 -1.481 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.149 1.237 -0.525 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.106 -1.164 -0.168 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.028 -2.386 -1.114 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.729 2.829 -2.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.659 -1.666 -2.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.572 2.548 -3.425 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.539 0.304 -3.619 1.00 0.00 H new ATOM 910 N VAL A 59 8.307 2.415 1.113 1.00 0.00 N ATOM 911 CA VAL A 59 6.941 2.927 0.981 1.00 0.00 C ATOM 912 C VAL A 59 6.790 4.189 1.823 1.00 0.00 C ATOM 913 O VAL A 59 6.088 5.122 1.446 1.00 0.00 O ATOM 914 CB VAL A 59 5.909 1.867 1.432 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.508 2.487 1.573 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.850 0.741 0.395 1.00 0.00 C ATOM 0 H VAL A 59 8.413 1.626 1.751 1.00 0.00 H new ATOM 0 HA VAL A 59 6.754 3.160 -0.067 1.00 0.00 H new ATOM 0 HB VAL A 59 6.220 1.477 2.401 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.801 1.721 1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.536 3.285 2.315 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.193 2.895 0.613 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.123 -0.007 0.711 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.553 1.151 -0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.832 0.277 0.305 1.00 0.00 H new ATOM 926 N GLN A 60 7.450 4.193 2.972 1.00 0.00 N ATOM 927 CA GLN A 60 7.378 5.332 3.879 1.00 0.00 C ATOM 928 C GLN A 60 7.882 6.599 3.199 1.00 0.00 C ATOM 929 O GLN A 60 7.249 7.649 3.285 1.00 0.00 O ATOM 930 CB GLN A 60 8.193 5.048 5.153 1.00 0.00 C ATOM 931 CG GLN A 60 7.251 4.783 6.346 1.00 0.00 C ATOM 932 CD GLN A 60 6.213 3.715 5.984 1.00 0.00 C ATOM 933 OE1 GLN A 60 6.569 2.702 5.243 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 5.053 3.807 6.384 1.00 0.00 N flip ATOM 0 H GLN A 60 8.038 3.426 3.298 1.00 0.00 H new ATOM 0 HA GLN A 60 6.335 5.486 4.155 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.840 4.185 4.994 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.841 5.896 5.374 1.00 0.00 H new ATOM 0 HG2 GLN A 60 7.831 4.457 7.209 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.747 5.706 6.631 1.00 0.00 H new ATOM 0 HE21 GLN A 60 4.775 4.599 6.963 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.370 3.091 6.136 1.00 0.00 H new ATOM 943 N ARG A 61 9.015 6.495 2.508 1.00 0.00 N ATOM 944 CA ARG A 61 9.556 7.662 1.816 1.00 0.00 C ATOM 945 C ARG A 61 8.657 8.041 0.635 1.00 0.00 C ATOM 946 O ARG A 61 8.596 9.205 0.239 1.00 0.00 O ATOM 947 CB ARG A 61 10.993 7.415 1.333 1.00 0.00 C ATOM 948 CG ARG A 61 11.024 6.252 0.345 1.00 0.00 C ATOM 949 CD ARG A 61 12.407 5.598 0.369 1.00 0.00 C ATOM 950 NE ARG A 61 12.663 4.974 1.669 1.00 0.00 N ATOM 951 CZ ARG A 61 13.898 4.643 2.070 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.944 4.864 1.309 1.00 0.00 N ATOM 953 NH2 ARG A 61 14.065 4.090 3.241 1.00 0.00 N ATOM 0 H ARG A 61 9.563 5.640 2.413 1.00 0.00 H new ATOM 0 HA ARG A 61 9.581 8.489 2.526 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.385 8.315 0.859 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.638 7.196 2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.259 5.520 0.605 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.796 6.608 -0.660 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.474 4.848 -0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.172 6.346 0.162 1.00 0.00 H new ATOM 0 HE ARG A 61 11.876 4.785 2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.826 5.296 0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.875 4.604 1.634 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.259 3.914 3.841 1.00 0.00 H new ATOM 0 HH22 ARG A 61 15.001 3.834 3.555 1.00 0.00 H new ATOM 967 N HIS A 62 7.937 7.054 0.094 1.00 0.00 N ATOM 968 CA HIS A 62 7.025 7.313 -1.017 1.00 0.00 C ATOM 969 C HIS A 62 5.733 7.938 -0.502 1.00 0.00 C ATOM 970 O HIS A 62 5.211 8.889 -1.078 1.00 0.00 O ATOM 971 CB HIS A 62 6.675 6.019 -1.757 1.00 0.00 C ATOM 972 CG HIS A 62 7.754 5.674 -2.748 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.070 5.468 -2.374 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.718 5.485 -4.108 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.767 5.171 -3.486 1.00 0.00 C ATOM 976 NE2 HIS A 62 8.990 5.166 -4.571 1.00 0.00 N ATOM 0 H HIS A 62 7.968 6.083 0.404 1.00 0.00 H new ATOM 0 HA HIS A 62 7.528 7.995 -1.702 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.555 5.205 -1.042 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.722 6.134 -2.273 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.444 5.530 -1.427 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.835 5.571 -4.725 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.827 4.962 -3.499 1.00 0.00 H new ATOM 984 N ARG A 63 5.221 7.384 0.593 1.00 0.00 N ATOM 985 CA ARG A 63 3.979 7.890 1.178 1.00 0.00 C ATOM 986 C ARG A 63 4.234 9.160 1.988 1.00 0.00 C ATOM 987 O ARG A 63 3.332 9.976 2.174 1.00 0.00 O ATOM 988 CB ARG A 63 3.298 6.835 2.063 1.00 0.00 C ATOM 989 CG ARG A 63 4.266 6.297 3.124 1.00 0.00 C ATOM 990 CD ARG A 63 3.880 6.830 4.510 1.00 0.00 C ATOM 991 NE ARG A 63 5.050 7.392 5.189 1.00 0.00 N ATOM 992 CZ ARG A 63 4.964 7.970 6.396 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.819 8.053 7.031 1.00 0.00 N ATOM 994 NH2 ARG A 63 6.040 8.458 6.950 1.00 0.00 N ATOM 0 H ARG A 63 5.638 6.596 1.089 1.00 0.00 H new ATOM 0 HA ARG A 63 3.309 8.126 0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.426 7.272 2.550 1.00 0.00 H new ATOM 0 HB3 ARG A 63 2.939 6.013 1.444 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.246 5.207 3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.286 6.596 2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.109 7.594 4.410 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.456 6.025 5.110 1.00 0.00 H new ATOM 0 HE ARG A 63 5.959 7.342 4.729 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.972 7.674 6.607 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.776 8.497 7.948 1.00 0.00 H new ATOM 0 HH21 ARG A 63 6.935 8.398 6.465 1.00 0.00 H new ATOM 0 HH22 ARG A 63 5.986 8.900 7.868 1.00 0.00 H new ATOM 1008 N LYS A 64 5.471 9.339 2.446 1.00 0.00 N ATOM 1009 CA LYS A 64 5.811 10.541 3.203 1.00 0.00 C ATOM 1010 C LYS A 64 5.805 11.748 2.265 1.00 0.00 C ATOM 1011 O LYS A 64 5.473 12.864 2.664 1.00 0.00 O ATOM 1012 CB LYS A 64 7.196 10.407 3.850 1.00 0.00 C ATOM 1013 CG LYS A 64 7.497 11.644 4.712 1.00 0.00 C ATOM 1014 CD LYS A 64 8.853 12.239 4.316 1.00 0.00 C ATOM 1015 CE LYS A 64 9.976 11.414 4.945 1.00 0.00 C ATOM 1016 NZ LYS A 64 11.246 11.660 4.204 1.00 0.00 N ATOM 0 H LYS A 64 6.240 8.683 2.310 1.00 0.00 H new ATOM 0 HA LYS A 64 5.071 10.675 3.992 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.234 9.508 4.465 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.958 10.298 3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.712 12.388 4.582 1.00 0.00 H new ATOM 0 HG3 LYS A 64 7.505 11.370 5.767 1.00 0.00 H new ATOM 0 HD2 LYS A 64 8.956 12.245 3.231 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.918 13.275 4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 64 10.096 11.684 5.994 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.724 10.354 4.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 12.011 11.099 4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.127 11.382 3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 11.487 12.670 4.255 1.00 0.00 H new ATOM 1030 N MET A 65 6.173 11.503 1.006 1.00 0.00 N ATOM 1031 CA MET A 65 6.201 12.565 0.005 1.00 0.00 C ATOM 1032 C MET A 65 4.874 12.615 -0.746 1.00 0.00 C ATOM 1033 O MET A 65 4.256 13.673 -0.876 1.00 0.00 O ATOM 1034 CB MET A 65 7.334 12.326 -0.996 1.00 0.00 C ATOM 1035 CG MET A 65 8.677 12.624 -0.328 1.00 0.00 C ATOM 1036 SD MET A 65 9.850 13.236 -1.566 1.00 0.00 S ATOM 1037 CE MET A 65 10.116 14.870 -0.837 1.00 0.00 C ATOM 0 H MET A 65 6.453 10.585 0.660 1.00 0.00 H new ATOM 0 HA MET A 65 6.367 13.513 0.518 1.00 0.00 H new ATOM 0 HB2 MET A 65 7.312 11.294 -1.347 1.00 0.00 H new ATOM 0 HB3 MET A 65 7.201 12.963 -1.870 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.546 13.365 0.461 1.00 0.00 H new ATOM 0 HG3 MET A 65 9.068 11.722 0.144 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.821 15.432 -1.450 1.00 0.00 H new ATOM 0 HE2 MET A 65 9.168 15.406 -0.790 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.519 14.758 0.169 1.00 0.00 H new ATOM 1047 N LEU A 66 4.442 11.456 -1.234 1.00 0.00 N ATOM 1048 CA LEU A 66 3.182 11.365 -1.966 1.00 0.00 C ATOM 1049 C LEU A 66 2.034 11.111 -0.995 1.00 0.00 C ATOM 1050 O LEU A 66 2.239 11.033 0.216 1.00 0.00 O ATOM 1051 CB LEU A 66 3.234 10.231 -2.993 1.00 0.00 C ATOM 1052 CG LEU A 66 4.168 10.472 -4.183 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.753 11.753 -4.907 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.610 10.615 -3.689 1.00 0.00 C ATOM 0 H LEU A 66 4.942 10.572 -1.137 1.00 0.00 H new ATOM 0 HA LEU A 66 3.021 12.308 -2.488 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.545 9.317 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.226 10.058 -3.371 1.00 0.00 H new ATOM 0 HG LEU A 66 4.102 9.626 -4.867 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.418 11.924 -5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.728 11.653 -5.265 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.817 12.596 -4.219 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.271 10.786 -4.539 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.677 11.458 -3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.910 9.702 -3.174 1.00 0.00 H new ATOM 1066 N ARG A 67 0.822 10.992 -1.528 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.342 10.756 -0.677 1.00 0.00 C ATOM 1068 C ARG A 67 -1.295 9.747 -1.310 1.00 0.00 C ATOM 1069 O ARG A 67 -1.045 9.223 -2.393 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.096 12.063 -0.424 1.00 0.00 C ATOM 1071 CG ARG A 67 -0.125 13.118 0.111 1.00 0.00 C ATOM 1072 CD ARG A 67 -0.904 14.183 0.887 1.00 0.00 C ATOM 1073 NE ARG A 67 -1.083 13.778 2.283 1.00 0.00 N ATOM 1074 CZ ARG A 67 -1.469 14.644 3.232 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -1.704 15.902 2.949 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -1.611 14.225 4.459 1.00 0.00 N ATOM 0 H ARG A 67 0.620 11.053 -2.526 1.00 0.00 H new ATOM 0 HA ARG A 67 0.023 10.353 0.268 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.558 12.413 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -1.901 11.898 0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 67 0.616 12.650 0.759 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.419 13.579 -0.714 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -0.372 15.133 0.844 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -1.877 14.341 0.421 1.00 0.00 H new ATOM 0 HE ARG A 67 -0.909 12.807 2.542 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.594 16.239 1.992 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.997 16.544 3.685 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.429 13.248 4.689 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.904 14.874 5.189 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.392 9.478 -0.603 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.391 8.524 -1.075 1.00 0.00 C ATOM 1092 C HIS A 68 -3.925 8.909 -2.454 1.00 0.00 C ATOM 1093 O HIS A 68 -4.415 10.018 -2.664 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.561 8.441 -0.089 1.00 0.00 C ATOM 1095 CG HIS A 68 -5.182 9.802 0.110 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -4.737 11.075 -0.165 1.00 0.00 N flip ATOM 1097 CD2 HIS A 68 -6.440 9.958 0.672 1.00 0.00 C flip ATOM 1098 CE1 HIS A 68 -5.702 12.001 0.220 1.00 0.00 C flip ATOM 1099 NE2 HIS A 68 -6.706 11.276 0.717 1.00 0.00 N flip ATOM 0 H HIS A 68 -2.610 9.907 0.296 1.00 0.00 H new ATOM 0 HA HIS A 68 -2.902 7.553 -1.148 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.311 7.744 -0.463 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.212 8.051 0.867 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.089 9.165 1.012 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -5.649 13.076 0.135 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -7.570 11.673 1.086 1.00 0.00 H new ATOM 1107 N CYS A 69 -3.831 7.967 -3.389 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.317 8.198 -4.749 1.00 0.00 C ATOM 1109 C CYS A 69 -5.829 8.451 -4.719 1.00 0.00 C ATOM 1110 O CYS A 69 -6.493 8.113 -3.740 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.033 6.984 -5.644 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.292 6.495 -5.506 1.00 0.00 S ATOM 0 H CYS A 69 -3.427 7.044 -3.233 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.798 9.066 -5.155 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.676 6.152 -5.355 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.269 7.224 -6.681 1.00 0.00 H new