USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 325 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 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= -2.38! USER MOD Single : A 28 HIS : no HD1:sc= -3.05 K(o=-3.1,f=-1.9) USER MOD Single : A 29 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.59) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0243 X(o=-0.024,f=-0.32) USER MOD Single : A 40 SER OG : rot -56:sc= 0.862 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 140:sc= -0.346 USER MOD Single : A 46 SER OG : rot 180:sc= -0.247 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0442 USER MOD Single : A 48 GLN : amide:sc= -0.028 X(o=-0.028,f=-0.45) USER MOD Single : A 49 GLN : amide:sc= -0.346 X(o=-0.35,f=-0.11) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -2.701 -3.745 -5.960 1.00 0.00 N ATOM 189 CA PRO A 16 -4.142 -3.941 -5.775 1.00 0.00 C ATOM 190 C PRO A 16 -4.967 -2.859 -6.464 1.00 0.00 C ATOM 191 O PRO A 16 -4.430 -1.845 -6.911 1.00 0.00 O ATOM 192 CB PRO A 16 -4.317 -3.860 -4.256 1.00 0.00 C ATOM 193 CG PRO A 16 -3.169 -3.036 -3.785 1.00 0.00 C ATOM 194 CD PRO A 16 -2.027 -3.348 -4.713 1.00 0.00 C ATOM 0 HA PRO A 16 -4.485 -4.880 -6.209 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.269 -3.400 -3.991 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.305 -4.851 -3.803 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.414 -1.974 -3.811 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.912 -3.279 -2.754 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.382 -2.482 -4.863 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.399 -4.149 -4.323 1.00 0.00 H new ATOM 202 N ASP A 17 -6.274 -3.082 -6.546 1.00 0.00 N ATOM 203 CA ASP A 17 -7.174 -2.126 -7.180 1.00 0.00 C ATOM 204 C ASP A 17 -7.988 -1.370 -6.135 1.00 0.00 C ATOM 205 O ASP A 17 -8.810 -1.958 -5.431 1.00 0.00 O ATOM 206 CB ASP A 17 -8.110 -2.842 -8.154 1.00 0.00 C ATOM 207 CG ASP A 17 -8.738 -1.894 -9.158 1.00 0.00 C ATOM 208 OD1 ASP A 17 -8.183 -0.795 -9.362 1.00 0.00 O ATOM 209 OD2 ASP A 17 -9.785 -2.252 -9.737 1.00 0.00 O ATOM 0 H ASP A 17 -6.734 -3.916 -6.181 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.569 -1.407 -7.733 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.554 -3.614 -8.686 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.897 -3.346 -7.593 1.00 0.00 H new ATOM 214 N ILE A 18 -7.756 -0.066 -6.039 1.00 0.00 N ATOM 215 CA ILE A 18 -8.467 0.769 -5.080 1.00 0.00 C ATOM 216 C ILE A 18 -9.733 1.358 -5.695 1.00 0.00 C ATOM 217 O ILE A 18 -10.571 1.921 -4.994 1.00 0.00 O ATOM 218 CB ILE A 18 -7.580 1.916 -4.564 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.124 1.457 -4.460 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.082 2.409 -3.215 1.00 0.00 C ATOM 221 CD1 ILE A 18 -5.923 0.292 -3.516 1.00 0.00 C ATOM 0 H ILE A 18 -7.080 0.436 -6.615 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.738 0.125 -4.243 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.632 2.742 -5.273 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.768 1.176 -5.451 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.511 2.294 -4.127 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.444 3.220 -2.864 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.105 2.770 -3.317 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.057 1.590 -2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.868 0.021 -3.492 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.247 0.575 -2.515 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.509 -0.560 -3.860 1.00 0.00 H new ATOM 233 N GLN A 19 -9.863 1.220 -7.011 1.00 0.00 N ATOM 234 CA GLN A 19 -11.026 1.737 -7.722 1.00 0.00 C ATOM 235 C GLN A 19 -12.318 1.231 -7.090 1.00 0.00 C ATOM 236 O GLN A 19 -13.266 1.984 -6.866 1.00 0.00 O ATOM 237 CB GLN A 19 -10.972 1.332 -9.195 1.00 0.00 C ATOM 238 CG GLN A 19 -10.309 2.370 -10.088 1.00 0.00 C ATOM 239 CD GLN A 19 -10.801 2.307 -11.520 1.00 0.00 C ATOM 240 OE1 GLN A 19 -11.199 3.319 -12.097 1.00 0.00 O ATOM 241 NE2 GLN A 19 -10.773 1.114 -12.104 1.00 0.00 N ATOM 0 H GLN A 19 -9.177 0.755 -7.606 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.010 2.825 -7.652 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.432 0.390 -9.284 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.986 1.153 -9.551 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.500 3.365 -9.686 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.229 2.221 -10.072 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.435 0.301 -11.588 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.089 1.011 -13.068 1.00 0.00 H new ATOM 250 N PRO A 20 -12.360 -0.077 -6.794 1.00 0.00 N ATOM 251 CA PRO A 20 -13.532 -0.713 -6.185 1.00 0.00 C ATOM 252 C PRO A 20 -14.058 0.068 -4.986 1.00 0.00 C ATOM 253 O PRO A 20 -15.264 0.275 -4.846 1.00 0.00 O ATOM 254 CB PRO A 20 -13.003 -2.080 -5.741 1.00 0.00 C ATOM 255 CG PRO A 20 -11.860 -2.358 -6.656 1.00 0.00 C ATOM 256 CD PRO A 20 -11.268 -1.035 -7.033 1.00 0.00 C ATOM 0 HA PRO A 20 -14.371 -0.769 -6.878 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.681 -2.061 -4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.772 -2.848 -5.823 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.117 -2.987 -6.165 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.197 -2.896 -7.542 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.392 -0.802 -6.427 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.947 -1.023 -8.075 1.00 0.00 H new ATOM 264 N LEU A 21 -13.146 0.502 -4.122 1.00 0.00 N ATOM 265 CA LEU A 21 -13.518 1.263 -2.934 1.00 0.00 C ATOM 266 C LEU A 21 -13.741 2.732 -3.276 1.00 0.00 C ATOM 267 O LEU A 21 -14.615 3.386 -2.708 1.00 0.00 O ATOM 268 CB LEU A 21 -12.434 1.135 -1.862 1.00 0.00 C ATOM 269 CG LEU A 21 -11.893 -0.275 -1.620 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.443 -0.219 -1.163 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.749 -1.006 -0.595 1.00 0.00 C ATOM 0 H LEU A 21 -12.144 0.340 -4.222 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.452 0.854 -2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.600 1.780 -2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.834 1.516 -0.922 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.936 -0.826 -2.559 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.075 -1.231 -0.996 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.838 0.265 -1.930 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.376 0.350 -0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.350 -2.007 -0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.738 -0.457 0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.773 -1.078 -0.961 1.00 0.00 H new ATOM 283 N GLU A 22 -12.944 3.245 -4.209 1.00 0.00 N ATOM 284 CA GLU A 22 -13.056 4.637 -4.627 1.00 0.00 C ATOM 285 C GLU A 22 -14.470 4.949 -5.111 1.00 0.00 C ATOM 286 O GLU A 22 -15.070 5.944 -4.706 1.00 0.00 O ATOM 287 CB GLU A 22 -12.047 4.942 -5.736 1.00 0.00 C ATOM 288 CG GLU A 22 -10.619 5.083 -5.238 1.00 0.00 C ATOM 289 CD GLU A 22 -9.791 6.021 -6.095 1.00 0.00 C ATOM 290 OE1 GLU A 22 -10.199 6.292 -7.243 1.00 0.00 O ATOM 291 OE2 GLU A 22 -8.736 6.485 -5.614 1.00 0.00 O ATOM 0 H GLU A 22 -12.215 2.718 -4.689 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.839 5.267 -3.764 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.086 4.147 -6.480 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.340 5.864 -6.239 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.631 5.450 -4.212 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.146 4.101 -5.220 1.00 0.00 H new ATOM 298 N ARG A 23 -14.994 4.090 -5.979 1.00 0.00 N ATOM 299 CA ARG A 23 -16.336 4.274 -6.519 1.00 0.00 C ATOM 300 C ARG A 23 -17.391 4.080 -5.433 1.00 0.00 C ATOM 301 O ARG A 23 -18.215 4.961 -5.191 1.00 0.00 O ATOM 302 CB ARG A 23 -16.585 3.293 -7.667 1.00 0.00 C ATOM 303 CG ARG A 23 -16.118 3.807 -9.019 1.00 0.00 C ATOM 304 CD ARG A 23 -17.096 4.815 -9.601 1.00 0.00 C ATOM 305 NE ARG A 23 -16.472 5.664 -10.611 1.00 0.00 N ATOM 306 CZ ARG A 23 -17.053 6.740 -11.128 1.00 0.00 C ATOM 307 NH1 ARG A 23 -18.266 7.099 -10.730 1.00 0.00 N ATOM 308 NH2 ARG A 23 -16.420 7.463 -12.045 1.00 0.00 N ATOM 0 H ARG A 23 -14.510 3.261 -6.323 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.412 5.294 -6.897 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.075 2.354 -7.449 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.651 3.072 -7.720 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.137 4.270 -8.914 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -16.004 2.970 -9.708 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.940 4.287 -10.043 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -17.494 5.438 -8.800 1.00 0.00 H new ATOM 0 HE ARG A 23 -15.538 5.417 -10.938 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -18.755 6.548 -10.025 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -18.710 7.926 -11.129 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -15.486 7.192 -12.353 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.868 8.289 -12.441 1.00 0.00 H new ATOM 322 N TYR A 24 -17.357 2.922 -4.784 1.00 0.00 N ATOM 323 CA TYR A 24 -18.312 2.611 -3.726 1.00 0.00 C ATOM 324 C TYR A 24 -18.417 3.763 -2.731 1.00 0.00 C ATOM 325 O TYR A 24 -19.479 4.012 -2.161 1.00 0.00 O ATOM 326 CB TYR A 24 -17.901 1.330 -2.998 1.00 0.00 C ATOM 327 CG TYR A 24 -18.976 0.778 -2.090 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.005 -0.007 -2.595 1.00 0.00 C ATOM 329 CD2 TYR A 24 -18.962 1.040 -0.726 1.00 0.00 C ATOM 330 CE1 TYR A 24 -20.989 -0.513 -1.769 1.00 0.00 C ATOM 331 CE2 TYR A 24 -19.941 0.537 0.109 1.00 0.00 C ATOM 332 CZ TYR A 24 -20.953 -0.238 -0.418 1.00 0.00 C ATOM 333 OH TYR A 24 -21.931 -0.742 0.409 1.00 0.00 O ATOM 0 H TYR A 24 -16.679 2.183 -4.971 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.289 2.462 -4.186 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.636 0.572 -3.735 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.006 1.528 -2.409 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.036 -0.225 -3.652 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -18.172 1.648 -0.311 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -21.782 -1.121 -2.179 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -19.914 0.749 1.168 1.00 0.00 H new ATOM 0 HH TYR A 24 -21.759 -0.457 1.331 1.00 0.00 H new ATOM 343 N TRP A 25 -17.306 4.464 -2.529 1.00 0.00 N ATOM 344 CA TRP A 25 -17.273 5.590 -1.603 1.00 0.00 C ATOM 345 C TRP A 25 -17.996 6.798 -2.188 1.00 0.00 C ATOM 346 O TRP A 25 -18.859 7.390 -1.540 1.00 0.00 O ATOM 347 CB TRP A 25 -15.826 5.960 -1.271 1.00 0.00 C ATOM 348 CG TRP A 25 -15.711 7.092 -0.295 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.283 8.361 -0.559 1.00 0.00 C ATOM 350 CD2 TRP A 25 -16.026 7.055 1.101 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.314 9.116 0.588 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.767 8.338 1.621 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.505 6.063 1.962 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.969 8.652 2.963 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.704 6.377 3.293 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.438 7.662 3.783 1.00 0.00 C ATOM 0 H TRP A 25 -16.418 4.273 -2.993 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.785 5.291 -0.688 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.319 5.085 -0.863 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.307 6.229 -2.191 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.966 8.719 -1.528 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -15.044 10.097 0.659 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.716 5.070 1.594 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.763 9.642 3.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.071 5.618 3.968 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.606 7.876 4.828 1.00 0.00 H new ATOM 367 N ALA A 26 -17.641 7.157 -3.417 1.00 0.00 N ATOM 368 CA ALA A 26 -18.260 8.293 -4.090 1.00 0.00 C ATOM 369 C ALA A 26 -19.697 7.976 -4.493 1.00 0.00 C ATOM 370 O ALA A 26 -20.431 8.853 -4.946 1.00 0.00 O ATOM 371 CB ALA A 26 -17.444 8.692 -5.311 1.00 0.00 C ATOM 0 H ALA A 26 -16.928 6.678 -3.967 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.282 9.130 -3.392 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.918 9.541 -5.804 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.436 8.968 -5.001 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.393 7.853 -6.004 1.00 0.00 H new ATOM 377 N ALA A 27 -20.090 6.718 -4.324 1.00 0.00 N ATOM 378 CA ALA A 27 -21.439 6.288 -4.669 1.00 0.00 C ATOM 379 C ALA A 27 -22.309 6.161 -3.424 1.00 0.00 C ATOM 380 O ALA A 27 -23.362 6.792 -3.323 1.00 0.00 O ATOM 381 CB ALA A 27 -21.395 4.966 -5.421 1.00 0.00 C ATOM 0 H ALA A 27 -19.494 5.979 -3.951 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.882 7.046 -5.315 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.409 4.657 -5.672 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.815 5.087 -6.336 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.929 4.206 -4.794 1.00 0.00 H new ATOM 387 N HIS A 28 -21.864 5.341 -2.477 1.00 0.00 N ATOM 388 CA HIS A 28 -22.604 5.131 -1.237 1.00 0.00 C ATOM 389 C HIS A 28 -22.114 6.078 -0.145 1.00 0.00 C ATOM 390 O HIS A 28 -22.909 6.618 0.622 1.00 0.00 O ATOM 391 CB HIS A 28 -22.461 3.681 -0.772 1.00 0.00 C ATOM 392 CG HIS A 28 -22.691 2.677 -1.861 1.00 0.00 C ATOM 393 ND1 HIS A 28 -23.711 1.750 -1.827 1.00 0.00 N ATOM 394 CD2 HIS A 28 -22.026 2.461 -3.019 1.00 0.00 C ATOM 395 CE1 HIS A 28 -23.662 1.006 -2.916 1.00 0.00 C ATOM 396 NE2 HIS A 28 -22.649 1.417 -3.657 1.00 0.00 N ATOM 0 H HIS A 28 -20.995 4.811 -2.544 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.656 5.341 -1.431 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.462 3.537 -0.361 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.168 3.496 0.037 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -21.165 3.008 -3.375 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -24.336 0.198 -3.160 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -22.374 1.023 -4.557 1.00 0.00 H new ATOM 405 N GLN A 29 -20.801 6.273 -0.083 1.00 0.00 N ATOM 406 CA GLN A 29 -20.206 7.153 0.916 1.00 0.00 C ATOM 407 C GLN A 29 -20.351 6.565 2.315 1.00 0.00 C ATOM 408 O GLN A 29 -20.635 7.283 3.273 1.00 0.00 O ATOM 409 CB GLN A 29 -20.857 8.535 0.859 1.00 0.00 C ATOM 410 CG GLN A 29 -19.928 9.663 1.278 1.00 0.00 C ATOM 411 CD GLN A 29 -19.124 10.218 0.117 1.00 0.00 C ATOM 412 OE1 GLN A 29 -19.553 11.155 -0.558 1.00 0.00 O ATOM 413 NE2 GLN A 29 -17.953 9.641 -0.122 1.00 0.00 N ATOM 0 H GLN A 29 -20.129 5.834 -0.712 1.00 0.00 H new ATOM 0 HA GLN A 29 -19.144 7.250 0.693 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -21.206 8.721 -0.157 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.736 8.540 1.504 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -20.515 10.465 1.725 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -19.246 9.300 2.047 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -17.637 8.867 0.463 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -17.369 9.971 -0.890 1.00 0.00 H new ATOM 422 N GLN A 30 -20.155 5.255 2.425 1.00 0.00 N ATOM 423 CA GLN A 30 -20.266 4.571 3.707 1.00 0.00 C ATOM 424 C GLN A 30 -19.761 3.136 3.605 1.00 0.00 C ATOM 425 O GLN A 30 -19.572 2.610 2.507 1.00 0.00 O ATOM 426 CB GLN A 30 -21.718 4.580 4.191 1.00 0.00 C ATOM 427 CG GLN A 30 -22.718 4.178 3.120 1.00 0.00 C ATOM 428 CD GLN A 30 -24.155 4.319 3.581 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.453 4.191 4.769 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.055 4.585 2.642 1.00 0.00 N ATOM 0 H GLN A 30 -19.919 4.646 1.641 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.647 5.104 4.428 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -21.814 3.902 5.039 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -21.966 5.578 4.552 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.563 4.793 2.234 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -22.534 3.144 2.826 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.764 4.683 1.669 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.038 4.691 2.893 1.00 0.00 H new ATOM 439 N LEU A 31 -19.545 2.506 4.755 1.00 0.00 N ATOM 440 CA LEU A 31 -19.061 1.130 4.794 1.00 0.00 C ATOM 441 C LEU A 31 -20.069 0.219 5.489 1.00 0.00 C ATOM 442 O LEU A 31 -20.753 0.633 6.424 1.00 0.00 O ATOM 443 CB LEU A 31 -17.713 1.063 5.515 1.00 0.00 C ATOM 444 CG LEU A 31 -17.147 -0.337 5.749 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.570 -0.902 4.460 1.00 0.00 C ATOM 446 CD2 LEU A 31 -16.089 -0.309 6.842 1.00 0.00 C ATOM 0 H LEU A 31 -19.697 2.926 5.672 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.934 0.785 3.768 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -16.986 1.635 4.938 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.815 1.558 6.481 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.960 -0.987 6.074 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.172 -1.899 4.646 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.354 -0.959 3.705 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.770 -0.253 4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.697 -1.315 6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -15.277 0.356 6.546 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.533 0.052 7.769 1.00 0.00 H new ATOM 458 N ARG A 32 -20.152 -1.024 5.025 1.00 0.00 N ATOM 459 CA ARG A 32 -21.075 -1.994 5.602 1.00 0.00 C ATOM 460 C ARG A 32 -20.408 -3.359 5.747 1.00 0.00 C ATOM 461 O ARG A 32 -19.769 -3.849 4.817 1.00 0.00 O ATOM 462 CB ARG A 32 -22.329 -2.115 4.735 1.00 0.00 C ATOM 463 CG ARG A 32 -23.054 -0.797 4.524 1.00 0.00 C ATOM 464 CD ARG A 32 -24.287 -0.972 3.651 1.00 0.00 C ATOM 465 NE ARG A 32 -25.375 -1.635 4.367 1.00 0.00 N ATOM 466 CZ ARG A 32 -26.476 -2.086 3.776 1.00 0.00 C ATOM 467 NH1 ARG A 32 -26.634 -1.946 2.467 1.00 0.00 N ATOM 468 NH2 ARG A 32 -27.421 -2.678 4.495 1.00 0.00 N ATOM 0 H ARG A 32 -19.592 -1.383 4.252 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.361 -1.642 6.593 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.051 -2.526 3.765 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.013 -2.826 5.198 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.346 -0.383 5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.378 -0.079 4.060 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.625 0.003 3.301 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.026 -1.555 2.768 1.00 0.00 H new ATOM 0 HE ARG A 32 -25.284 -1.758 5.375 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -25.909 -1.491 1.912 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -27.480 -2.293 2.015 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -27.302 -2.787 5.502 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -28.266 -3.024 4.041 1.00 0.00 H new ATOM 482 N GLU A 33 -20.563 -3.966 6.920 1.00 0.00 N ATOM 483 CA GLU A 33 -19.974 -5.273 7.185 1.00 0.00 C ATOM 484 C GLU A 33 -20.282 -6.249 6.053 1.00 0.00 C ATOM 485 O GLU A 33 -19.587 -7.250 5.872 1.00 0.00 O ATOM 486 CB GLU A 33 -20.496 -5.833 8.510 1.00 0.00 C ATOM 487 CG GLU A 33 -20.215 -4.934 9.702 1.00 0.00 C ATOM 488 CD GLU A 33 -21.238 -5.097 10.810 1.00 0.00 C ATOM 489 OE1 GLU A 33 -22.449 -4.990 10.520 1.00 0.00 O ATOM 490 OE2 GLU A 33 -20.829 -5.333 11.965 1.00 0.00 O ATOM 0 H GLU A 33 -21.090 -3.574 7.700 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.893 -5.149 7.251 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.572 -5.991 8.430 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.043 -6.809 8.686 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -19.222 -5.156 10.094 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -20.203 -3.895 9.374 1.00 0.00 H new ATOM 497 N THR A 34 -21.330 -5.951 5.290 1.00 0.00 N ATOM 498 CA THR A 34 -21.732 -6.801 4.177 1.00 0.00 C ATOM 499 C THR A 34 -20.898 -6.509 2.934 1.00 0.00 C ATOM 500 O THR A 34 -20.583 -7.414 2.162 1.00 0.00 O ATOM 501 CB THR A 34 -23.223 -6.613 3.836 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.466 -5.261 3.430 1.00 0.00 O ATOM 503 CG2 THR A 34 -24.098 -6.953 5.034 1.00 0.00 C ATOM 0 H THR A 34 -21.916 -5.127 5.423 1.00 0.00 H new ATOM 0 HA THR A 34 -21.566 -7.832 4.490 1.00 0.00 H new ATOM 0 HB THR A 34 -23.475 -7.288 3.018 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.415 -5.150 3.213 1.00 0.00 H new ATOM 0 HG21 THR A 34 -25.146 -6.813 4.770 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.932 -7.991 5.323 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.843 -6.299 5.868 1.00 0.00 H new ATOM 511 N ASP A 35 -20.544 -5.243 2.749 1.00 0.00 N ATOM 512 CA ASP A 35 -19.744 -4.832 1.600 1.00 0.00 C ATOM 513 C ASP A 35 -18.254 -4.921 1.916 1.00 0.00 C ATOM 514 O ASP A 35 -17.413 -4.781 1.029 1.00 0.00 O ATOM 515 CB ASP A 35 -20.106 -3.406 1.183 1.00 0.00 C ATOM 516 CG ASP A 35 -21.381 -3.348 0.365 1.00 0.00 C ATOM 517 OD1 ASP A 35 -21.300 -3.509 -0.871 1.00 0.00 O ATOM 518 OD2 ASP A 35 -22.459 -3.143 0.961 1.00 0.00 O ATOM 0 H ASP A 35 -20.798 -4.483 3.380 1.00 0.00 H new ATOM 0 HA ASP A 35 -19.963 -5.509 0.775 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.221 -2.788 2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.286 -2.981 0.604 1.00 0.00 H new ATOM 523 N ILE A 36 -17.937 -5.155 3.185 1.00 0.00 N ATOM 524 CA ILE A 36 -16.549 -5.262 3.616 1.00 0.00 C ATOM 525 C ILE A 36 -15.841 -6.415 2.912 1.00 0.00 C ATOM 526 O ILE A 36 -14.829 -6.233 2.235 1.00 0.00 O ATOM 527 CB ILE A 36 -16.447 -5.466 5.140 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.354 -4.116 5.853 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.244 -6.334 5.478 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.190 -4.233 7.352 1.00 0.00 C ATOM 0 H ILE A 36 -18.622 -5.274 3.932 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.063 -4.324 3.349 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.347 -5.975 5.485 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.511 -3.557 5.446 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.253 -3.538 5.638 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.185 -6.469 6.558 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.350 -7.306 4.996 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.334 -5.850 5.123 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.131 -3.237 7.790 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.045 -4.764 7.771 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.276 -4.783 7.576 1.00 0.00 H new ATOM 542 N PRO A 37 -16.385 -7.629 3.072 1.00 0.00 N ATOM 543 CA PRO A 37 -15.824 -8.837 2.458 1.00 0.00 C ATOM 544 C PRO A 37 -16.000 -8.850 0.943 1.00 0.00 C ATOM 545 O PRO A 37 -15.143 -9.349 0.215 1.00 0.00 O ATOM 546 CB PRO A 37 -16.629 -9.969 3.099 1.00 0.00 C ATOM 547 CG PRO A 37 -17.919 -9.339 3.496 1.00 0.00 C ATOM 548 CD PRO A 37 -17.591 -7.920 3.867 1.00 0.00 C ATOM 0 HA PRO A 37 -14.749 -8.916 2.621 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.788 -10.788 2.398 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -16.109 -10.385 3.962 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.637 -9.372 2.677 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.369 -9.868 4.336 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.408 -7.241 3.621 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.402 -7.817 4.936 1.00 0.00 H new ATOM 556 N GLN A 38 -17.116 -8.299 0.477 1.00 0.00 N ATOM 557 CA GLN A 38 -17.402 -8.248 -0.952 1.00 0.00 C ATOM 558 C GLN A 38 -16.440 -7.307 -1.669 1.00 0.00 C ATOM 559 O GLN A 38 -15.912 -7.633 -2.732 1.00 0.00 O ATOM 560 CB GLN A 38 -18.845 -7.800 -1.189 1.00 0.00 C ATOM 561 CG GLN A 38 -19.161 -7.511 -2.647 1.00 0.00 C ATOM 562 CD GLN A 38 -19.489 -8.767 -3.433 1.00 0.00 C ATOM 563 OE1 GLN A 38 -20.281 -9.599 -2.991 1.00 0.00 O ATOM 564 NE2 GLN A 38 -18.880 -8.908 -4.603 1.00 0.00 N ATOM 0 H GLN A 38 -17.836 -7.882 1.067 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.269 -9.251 -1.358 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.521 -8.574 -0.826 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -19.040 -6.904 -0.599 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -20.004 -6.822 -2.703 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.309 -7.011 -3.107 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -18.231 -8.192 -4.930 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -19.061 -9.732 -5.176 1.00 0.00 H new ATOM 573 N LEU A 39 -16.217 -6.137 -1.079 1.00 0.00 N ATOM 574 CA LEU A 39 -15.318 -5.147 -1.661 1.00 0.00 C ATOM 575 C LEU A 39 -13.868 -5.611 -1.575 1.00 0.00 C ATOM 576 O LEU A 39 -13.139 -5.591 -2.567 1.00 0.00 O ATOM 577 CB LEU A 39 -15.478 -3.803 -0.948 1.00 0.00 C ATOM 578 CG LEU A 39 -16.765 -3.033 -1.248 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.975 -1.927 -0.226 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.727 -2.460 -2.657 1.00 0.00 C ATOM 0 H LEU A 39 -16.646 -5.851 -0.199 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.580 -5.028 -2.712 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.424 -3.976 0.127 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.630 -3.171 -1.212 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.604 -3.725 -1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.895 -1.390 -0.455 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.047 -2.362 0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.133 -1.235 -0.260 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.651 -1.915 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.879 -1.782 -2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.624 -3.272 -3.377 1.00 0.00 H new ATOM 592 N SER A 40 -13.455 -6.031 -0.383 1.00 0.00 N ATOM 593 CA SER A 40 -12.091 -6.499 -0.167 1.00 0.00 C ATOM 594 C SER A 40 -11.659 -7.446 -1.283 1.00 0.00 C ATOM 595 O SER A 40 -10.513 -7.413 -1.731 1.00 0.00 O ATOM 596 CB SER A 40 -11.978 -7.202 1.187 1.00 0.00 C ATOM 597 OG SER A 40 -10.624 -7.429 1.533 1.00 0.00 O ATOM 0 H SER A 40 -14.046 -6.057 0.448 1.00 0.00 H new ATOM 0 HA SER A 40 -11.430 -5.632 -0.173 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.456 -6.595 1.956 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.512 -8.152 1.153 1.00 0.00 H new ATOM 0 HG SER A 40 -10.184 -7.934 0.818 1.00 0.00 H new ATOM 603 N GLN A 41 -12.586 -8.290 -1.725 1.00 0.00 N ATOM 604 CA GLN A 41 -12.302 -9.248 -2.787 1.00 0.00 C ATOM 605 C GLN A 41 -12.080 -8.535 -4.118 1.00 0.00 C ATOM 606 O GLN A 41 -11.306 -8.995 -4.958 1.00 0.00 O ATOM 607 CB GLN A 41 -13.447 -10.252 -2.918 1.00 0.00 C ATOM 608 CG GLN A 41 -13.317 -11.448 -1.988 1.00 0.00 C ATOM 609 CD GLN A 41 -14.515 -12.374 -2.058 1.00 0.00 C ATOM 610 OE1 GLN A 41 -14.853 -12.892 -3.123 1.00 0.00 O ATOM 611 NE2 GLN A 41 -15.165 -12.589 -0.919 1.00 0.00 N ATOM 0 H GLN A 41 -13.539 -8.330 -1.364 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.389 -9.782 -2.525 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.390 -9.744 -2.714 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.492 -10.606 -3.948 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -12.416 -12.006 -2.243 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.194 -11.096 -0.964 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -14.850 -12.139 -0.059 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -15.979 -13.204 -0.904 1.00 0.00 H new ATOM 620 N ALA A 42 -12.764 -7.411 -4.302 1.00 0.00 N ATOM 621 CA ALA A 42 -12.640 -6.634 -5.529 1.00 0.00 C ATOM 622 C ALA A 42 -11.321 -5.871 -5.566 1.00 0.00 C ATOM 623 O ALA A 42 -10.672 -5.782 -6.608 1.00 0.00 O ATOM 624 CB ALA A 42 -13.812 -5.673 -5.666 1.00 0.00 C ATOM 0 H ALA A 42 -13.410 -7.018 -3.617 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.652 -7.327 -6.370 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.706 -5.099 -6.587 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.744 -6.238 -5.695 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.826 -4.993 -4.814 1.00 0.00 H new ATOM 630 N SER A 43 -10.929 -5.320 -4.421 1.00 0.00 N ATOM 631 CA SER A 43 -9.688 -4.560 -4.324 1.00 0.00 C ATOM 632 C SER A 43 -8.497 -5.489 -4.107 1.00 0.00 C ATOM 633 O SER A 43 -7.348 -5.049 -4.093 1.00 0.00 O ATOM 634 CB SER A 43 -9.775 -3.548 -3.180 1.00 0.00 C ATOM 635 OG SER A 43 -11.083 -3.013 -3.070 1.00 0.00 O ATOM 0 H SER A 43 -11.453 -5.386 -3.548 1.00 0.00 H new ATOM 0 HA SER A 43 -9.543 -4.026 -5.263 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.496 -4.029 -2.243 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.062 -2.741 -3.349 1.00 0.00 H new ATOM 0 HG SER A 43 -11.324 -2.929 -2.124 1.00 0.00 H new ATOM 641 N ARG A 44 -8.782 -6.776 -3.939 1.00 0.00 N ATOM 642 CA ARG A 44 -7.736 -7.768 -3.721 1.00 0.00 C ATOM 643 C ARG A 44 -6.950 -7.459 -2.451 1.00 0.00 C ATOM 644 O ARG A 44 -5.741 -7.684 -2.386 1.00 0.00 O ATOM 645 CB ARG A 44 -6.789 -7.813 -4.921 1.00 0.00 C ATOM 646 CG ARG A 44 -7.294 -8.680 -6.064 1.00 0.00 C ATOM 647 CD ARG A 44 -8.142 -7.877 -7.039 1.00 0.00 C ATOM 648 NE ARG A 44 -9.136 -8.708 -7.712 1.00 0.00 N ATOM 649 CZ ARG A 44 -9.826 -8.312 -8.776 1.00 0.00 C ATOM 650 NH1 ARG A 44 -9.629 -7.104 -9.286 1.00 0.00 N ATOM 651 NH2 ARG A 44 -10.713 -9.126 -9.333 1.00 0.00 N ATOM 0 H ARG A 44 -9.728 -7.156 -3.950 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.212 -8.742 -3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.632 -6.799 -5.288 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.819 -8.187 -4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.447 -9.118 -6.592 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.882 -9.506 -5.664 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.645 -7.072 -6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.496 -7.411 -7.783 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.310 -9.644 -7.345 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.946 -6.476 -8.861 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -10.160 -6.803 -10.103 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.866 -10.057 -8.944 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.242 -8.821 -10.150 1.00 0.00 H new ATOM 665 N LEU A 45 -7.644 -6.941 -1.443 1.00 0.00 N ATOM 666 CA LEU A 45 -7.010 -6.601 -0.173 1.00 0.00 C ATOM 667 C LEU A 45 -7.561 -7.462 0.958 1.00 0.00 C ATOM 668 O LEU A 45 -8.402 -8.334 0.735 1.00 0.00 O ATOM 669 CB LEU A 45 -7.226 -5.120 0.146 1.00 0.00 C ATOM 670 CG LEU A 45 -6.789 -4.130 -0.934 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.571 -2.832 -0.816 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.293 -3.865 -0.840 1.00 0.00 C ATOM 0 H LEU A 45 -8.645 -6.747 -1.480 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.941 -6.795 -0.265 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.286 -4.963 0.347 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.689 -4.885 1.065 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.999 -4.569 -1.909 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.246 -2.140 -1.593 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.635 -3.036 -0.934 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.393 -2.388 0.163 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.999 -3.158 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.058 -3.447 0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.749 -4.800 -0.976 1.00 0.00 H new ATOM 684 N SER A 46 -7.085 -7.209 2.173 1.00 0.00 N ATOM 685 CA SER A 46 -7.529 -7.963 3.340 1.00 0.00 C ATOM 686 C SER A 46 -8.705 -7.269 4.020 1.00 0.00 C ATOM 687 O SER A 46 -8.842 -6.047 3.957 1.00 0.00 O ATOM 688 CB SER A 46 -6.378 -8.130 4.334 1.00 0.00 C ATOM 689 OG SER A 46 -6.333 -7.048 5.248 1.00 0.00 O ATOM 0 H SER A 46 -6.392 -6.488 2.375 1.00 0.00 H new ATOM 0 HA SER A 46 -7.855 -8.947 3.003 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.497 -9.066 4.879 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.433 -8.194 3.794 1.00 0.00 H new ATOM 0 HG SER A 46 -5.590 -7.179 5.874 1.00 0.00 H new ATOM 695 N THR A 47 -9.556 -8.059 4.669 1.00 0.00 N ATOM 696 CA THR A 47 -10.721 -7.523 5.360 1.00 0.00 C ATOM 697 C THR A 47 -10.357 -6.290 6.179 1.00 0.00 C ATOM 698 O THR A 47 -11.152 -5.360 6.305 1.00 0.00 O ATOM 699 CB THR A 47 -11.356 -8.573 6.290 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.245 -9.877 5.704 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.821 -8.253 6.549 1.00 0.00 C ATOM 0 H THR A 47 -9.459 -9.073 4.730 1.00 0.00 H new ATOM 0 HA THR A 47 -11.442 -7.245 4.592 1.00 0.00 H new ATOM 0 HB THR A 47 -10.823 -8.554 7.240 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.649 -10.540 6.302 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.247 -9.009 7.208 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.902 -7.273 7.020 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.365 -8.247 5.604 1.00 0.00 H new ATOM 709 N GLN A 48 -9.149 -6.291 6.734 1.00 0.00 N ATOM 710 CA GLN A 48 -8.680 -5.171 7.541 1.00 0.00 C ATOM 711 C GLN A 48 -8.277 -3.995 6.659 1.00 0.00 C ATOM 712 O GLN A 48 -8.529 -2.839 6.997 1.00 0.00 O ATOM 713 CB GLN A 48 -7.496 -5.602 8.411 1.00 0.00 C ATOM 714 CG GLN A 48 -6.841 -4.453 9.159 1.00 0.00 C ATOM 715 CD GLN A 48 -7.564 -4.105 10.445 1.00 0.00 C ATOM 716 OE1 GLN A 48 -7.938 -4.988 11.218 1.00 0.00 O ATOM 717 NE2 GLN A 48 -7.764 -2.815 10.682 1.00 0.00 N ATOM 0 H GLN A 48 -8.478 -7.054 6.640 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.499 -4.853 8.186 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.837 -6.346 9.131 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.750 -6.086 7.781 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.808 -4.715 9.387 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.812 -3.575 8.514 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.437 -2.117 10.014 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.245 -2.521 11.532 1.00 0.00 H new ATOM 726 N GLN A 49 -7.648 -4.297 5.528 1.00 0.00 N ATOM 727 CA GLN A 49 -7.209 -3.264 4.598 1.00 0.00 C ATOM 728 C GLN A 49 -8.352 -2.311 4.264 1.00 0.00 C ATOM 729 O GLN A 49 -8.221 -1.096 4.402 1.00 0.00 O ATOM 730 CB GLN A 49 -6.668 -3.899 3.316 1.00 0.00 C ATOM 731 CG GLN A 49 -5.280 -4.500 3.474 1.00 0.00 C ATOM 732 CD GLN A 49 -4.210 -3.447 3.690 1.00 0.00 C ATOM 733 OE1 GLN A 49 -3.522 -3.445 4.710 1.00 0.00 O ATOM 734 NE2 GLN A 49 -4.063 -2.545 2.726 1.00 0.00 N ATOM 0 H GLN A 49 -7.431 -5.249 5.234 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.413 -2.694 5.077 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.357 -4.677 2.987 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.641 -3.144 2.530 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.281 -5.190 4.318 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.037 -5.083 2.585 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.655 -2.584 1.897 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.358 -1.814 2.815 1.00 0.00 H new ATOM 743 N VAL A 50 -9.473 -2.872 3.823 1.00 0.00 N ATOM 744 CA VAL A 50 -10.640 -2.072 3.469 1.00 0.00 C ATOM 745 C VAL A 50 -11.119 -1.244 4.657 1.00 0.00 C ATOM 746 O VAL A 50 -11.431 -0.060 4.516 1.00 0.00 O ATOM 747 CB VAL A 50 -11.800 -2.958 2.976 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.062 -2.130 2.787 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.417 -3.663 1.683 1.00 0.00 C ATOM 0 H VAL A 50 -9.598 -3.877 3.702 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.334 -1.405 2.663 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.002 -3.717 3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.870 -2.773 2.439 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.344 -1.675 3.736 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.877 -1.348 2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.247 -4.285 1.348 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.188 -2.921 0.918 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.541 -4.289 1.855 1.00 0.00 H new ATOM 759 N LEU A 51 -11.175 -1.872 5.825 1.00 0.00 N ATOM 760 CA LEU A 51 -11.615 -1.194 7.039 1.00 0.00 C ATOM 761 C LEU A 51 -10.808 0.080 7.274 1.00 0.00 C ATOM 762 O LEU A 51 -11.362 1.120 7.628 1.00 0.00 O ATOM 763 CB LEU A 51 -11.481 -2.126 8.245 1.00 0.00 C ATOM 764 CG LEU A 51 -12.652 -3.077 8.491 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.246 -4.185 9.452 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.854 -2.316 9.030 1.00 0.00 C ATOM 0 H LEU A 51 -10.921 -2.851 5.958 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.663 -0.921 6.914 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.576 -2.721 8.121 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.341 -1.515 9.137 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.932 -3.531 7.541 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.092 -4.853 9.616 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.416 -4.749 9.027 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.939 -3.748 10.402 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.678 -3.009 9.199 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.587 -1.833 9.970 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.159 -1.559 8.307 1.00 0.00 H new ATOM 778 N ASP A 52 -9.498 -0.010 7.073 1.00 0.00 N ATOM 779 CA ASP A 52 -8.616 1.135 7.259 1.00 0.00 C ATOM 780 C ASP A 52 -8.819 2.164 6.151 1.00 0.00 C ATOM 781 O ASP A 52 -8.696 3.367 6.378 1.00 0.00 O ATOM 782 CB ASP A 52 -7.155 0.682 7.290 1.00 0.00 C ATOM 783 CG ASP A 52 -6.280 1.603 8.116 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.723 2.024 9.204 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.151 1.905 7.673 1.00 0.00 O ATOM 0 H ASP A 52 -9.024 -0.865 6.781 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.864 1.601 8.213 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.100 -0.328 7.696 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.770 0.637 6.271 1.00 0.00 H new ATOM 790 N TRP A 53 -9.128 1.681 4.953 1.00 0.00 N ATOM 791 CA TRP A 53 -9.347 2.559 3.809 1.00 0.00 C ATOM 792 C TRP A 53 -10.465 3.556 4.094 1.00 0.00 C ATOM 793 O TRP A 53 -10.252 4.769 4.057 1.00 0.00 O ATOM 794 CB TRP A 53 -9.687 1.735 2.566 1.00 0.00 C ATOM 795 CG TRP A 53 -9.272 2.394 1.285 1.00 0.00 C ATOM 796 CD1 TRP A 53 -8.060 2.289 0.664 1.00 0.00 C ATOM 797 CD2 TRP A 53 -10.069 3.261 0.470 1.00 0.00 C ATOM 798 NE1 TRP A 53 -8.056 3.039 -0.488 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.277 3.643 -0.630 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.376 3.749 0.561 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.749 4.492 -1.628 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.843 4.591 -0.430 1.00 0.00 C ATOM 803 CH2 TRP A 53 -11.031 4.955 -1.513 1.00 0.00 C ATOM 0 H TRP A 53 -9.233 0.687 4.748 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.427 3.115 3.628 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -9.201 0.762 2.640 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.762 1.554 2.542 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.228 1.703 1.025 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.271 3.131 -1.133 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -12.009 3.473 1.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.125 4.775 -2.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.851 4.975 -0.369 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.426 5.614 -2.272 1.00 0.00 H new ATOM 814 N PHE A 54 -11.655 3.039 4.379 1.00 0.00 N ATOM 815 CA PHE A 54 -12.807 3.887 4.668 1.00 0.00 C ATOM 816 C PHE A 54 -12.570 4.713 5.928 1.00 0.00 C ATOM 817 O PHE A 54 -12.976 5.872 6.010 1.00 0.00 O ATOM 818 CB PHE A 54 -14.065 3.032 4.835 1.00 0.00 C ATOM 819 CG PHE A 54 -14.576 2.459 3.544 1.00 0.00 C ATOM 820 CD1 PHE A 54 -14.029 1.298 3.022 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.603 3.082 2.853 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.497 0.769 1.833 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.075 2.556 1.665 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.521 1.399 1.154 1.00 0.00 C ATOM 0 H PHE A 54 -11.848 2.038 4.416 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.947 4.568 3.829 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.851 2.216 5.526 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.849 3.638 5.290 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -13.228 0.801 3.549 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.039 3.988 3.247 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -14.062 -0.136 1.436 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -16.877 3.050 1.137 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.888 0.988 0.225 1.00 0.00 H new ATOM 834 N ASP A 55 -11.908 4.109 6.909 1.00 0.00 N ATOM 835 CA ASP A 55 -11.615 4.788 8.166 1.00 0.00 C ATOM 836 C ASP A 55 -10.754 6.025 7.927 1.00 0.00 C ATOM 837 O ASP A 55 -10.857 7.015 8.652 1.00 0.00 O ATOM 838 CB ASP A 55 -10.907 3.838 9.132 1.00 0.00 C ATOM 839 CG ASP A 55 -10.773 4.420 10.525 1.00 0.00 C ATOM 840 OD1 ASP A 55 -11.815 4.681 11.161 1.00 0.00 O ATOM 841 OD2 ASP A 55 -9.626 4.617 10.979 1.00 0.00 O ATOM 0 H ASP A 55 -11.564 3.150 6.858 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.560 5.104 8.608 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.460 2.900 9.185 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.916 3.602 8.744 1.00 0.00 H new ATOM 846 N SER A 56 -9.905 5.962 6.907 1.00 0.00 N ATOM 847 CA SER A 56 -9.023 7.074 6.576 1.00 0.00 C ATOM 848 C SER A 56 -9.774 8.150 5.798 1.00 0.00 C ATOM 849 O SER A 56 -9.338 9.299 5.728 1.00 0.00 O ATOM 850 CB SER A 56 -7.827 6.579 5.759 1.00 0.00 C ATOM 851 OG SER A 56 -6.814 6.057 6.601 1.00 0.00 O ATOM 0 H SER A 56 -9.809 5.152 6.295 1.00 0.00 H new ATOM 0 HA SER A 56 -8.662 7.509 7.508 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.154 5.810 5.059 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.424 7.399 5.166 1.00 0.00 H new ATOM 0 HG SER A 56 -6.062 5.746 6.054 1.00 0.00 H new