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= 0.09 X(o=0.09,f=-0.00058) USER MOD Single : A 24 TYR OH : rot 165:sc= -0.913 USER MOD Single : A 28 HIS : no HD1:sc= -0.236 X(o=-0.24,f=0.0017) USER MOD Single : A 29 GLN : amide:sc= -4.27! K(o=-4.3!,f=-2) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 40 SER OG : rot -96:sc= -0.572 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 43 SER OG : rot -7:sc= -0.989 USER MOD Single : A 46 SER OG : rot 180:sc= -0.585 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0392 USER MOD Single : A 48 GLN : amide:sc= -0.435 X(o=-0.44,f=-0.098) USER MOD Single : A 49 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.17) USER MOD Single : A 56 SER OG : rot 80:sc= 0.868 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -2.878 -3.480 -5.964 1.00 0.00 N ATOM 189 CA PRO A 16 -4.291 -3.766 -5.699 1.00 0.00 C ATOM 190 C PRO A 16 -5.223 -2.785 -6.404 1.00 0.00 C ATOM 191 O PRO A 16 -4.793 -1.728 -6.865 1.00 0.00 O ATOM 192 CB PRO A 16 -4.405 -3.614 -4.180 1.00 0.00 C ATOM 193 CG PRO A 16 -3.299 -2.686 -3.808 1.00 0.00 C ATOM 194 CD PRO A 16 -2.181 -2.968 -4.773 1.00 0.00 C ATOM 0 HA PRO A 16 -4.584 -4.750 -6.066 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.375 -3.208 -3.894 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.301 -4.575 -3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.621 -1.647 -3.877 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.979 -2.853 -2.780 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.609 -2.068 -4.998 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.480 -3.700 -4.372 1.00 0.00 H new ATOM 202 N ASP A 17 -6.500 -3.142 -6.481 1.00 0.00 N ATOM 203 CA ASP A 17 -7.493 -2.292 -7.128 1.00 0.00 C ATOM 204 C ASP A 17 -8.253 -1.463 -6.097 1.00 0.00 C ATOM 205 O ASP A 17 -9.091 -1.985 -5.362 1.00 0.00 O ATOM 206 CB ASP A 17 -8.473 -3.143 -7.939 1.00 0.00 C ATOM 207 CG ASP A 17 -7.777 -4.238 -8.723 1.00 0.00 C ATOM 208 OD1 ASP A 17 -7.130 -5.099 -8.093 1.00 0.00 O ATOM 209 OD2 ASP A 17 -7.878 -4.232 -9.968 1.00 0.00 O ATOM 0 H ASP A 17 -6.872 -4.014 -6.104 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.971 -1.612 -7.801 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.204 -3.591 -7.266 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.024 -2.501 -8.627 1.00 0.00 H new ATOM 214 N ILE A 18 -7.953 -0.169 -6.050 1.00 0.00 N ATOM 215 CA ILE A 18 -8.608 0.732 -5.109 1.00 0.00 C ATOM 216 C ILE A 18 -9.876 1.327 -5.710 1.00 0.00 C ATOM 217 O ILE A 18 -10.749 1.810 -4.990 1.00 0.00 O ATOM 218 CB ILE A 18 -7.671 1.876 -4.680 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.271 1.334 -4.385 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.234 2.594 -3.463 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.205 0.476 -3.141 1.00 0.00 C ATOM 0 H ILE A 18 -7.262 0.278 -6.652 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.868 0.138 -4.233 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.598 2.592 -5.498 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.929 0.749 -5.239 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.582 2.171 -4.276 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.560 3.400 -3.172 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.212 3.009 -3.706 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.333 1.889 -2.638 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.183 0.126 -2.994 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.516 1.063 -2.277 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.869 -0.381 -3.255 1.00 0.00 H new ATOM 233 N GLN A 19 -9.972 1.287 -7.035 1.00 0.00 N ATOM 234 CA GLN A 19 -11.135 1.822 -7.734 1.00 0.00 C ATOM 235 C GLN A 19 -12.427 1.265 -7.145 1.00 0.00 C ATOM 236 O GLN A 19 -13.387 1.992 -6.894 1.00 0.00 O ATOM 237 CB GLN A 19 -11.057 1.492 -9.226 1.00 0.00 C ATOM 238 CG GLN A 19 -10.404 2.585 -10.057 1.00 0.00 C ATOM 239 CD GLN A 19 -11.326 3.764 -10.298 1.00 0.00 C ATOM 240 OE1 GLN A 19 -12.164 3.737 -11.201 1.00 0.00 O ATOM 241 NE2 GLN A 19 -11.179 4.806 -9.489 1.00 0.00 N ATOM 0 H GLN A 19 -9.259 0.890 -7.646 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.136 2.905 -7.609 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.498 0.565 -9.356 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.064 1.313 -9.603 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.502 2.931 -9.551 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.093 2.170 -11.016 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.472 4.785 -8.754 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.773 5.627 -9.602 1.00 0.00 H new ATOM 250 N PRO A 20 -12.454 -0.057 -6.920 1.00 0.00 N ATOM 251 CA PRO A 20 -13.622 -0.741 -6.358 1.00 0.00 C ATOM 252 C PRO A 20 -14.172 -0.032 -5.125 1.00 0.00 C ATOM 253 O PRO A 20 -15.381 0.171 -5.001 1.00 0.00 O ATOM 254 CB PRO A 20 -13.078 -2.122 -5.983 1.00 0.00 C ATOM 255 CG PRO A 20 -11.922 -2.336 -6.897 1.00 0.00 C ATOM 256 CD PRO A 20 -11.345 -0.986 -7.196 1.00 0.00 C ATOM 0 HA PRO A 20 -14.454 -0.772 -7.062 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.768 -2.155 -4.939 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.835 -2.895 -6.115 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.176 -2.980 -6.431 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.242 -2.831 -7.814 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.480 -0.773 -6.568 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.012 -0.914 -8.231 1.00 0.00 H new ATOM 264 N LEU A 21 -13.279 0.345 -4.218 1.00 0.00 N ATOM 265 CA LEU A 21 -13.675 1.034 -2.994 1.00 0.00 C ATOM 266 C LEU A 21 -13.943 2.511 -3.263 1.00 0.00 C ATOM 267 O LEU A 21 -14.870 3.095 -2.704 1.00 0.00 O ATOM 268 CB LEU A 21 -12.588 0.887 -1.929 1.00 0.00 C ATOM 269 CG LEU A 21 -11.974 -0.507 -1.782 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.528 -0.407 -1.321 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.789 -1.349 -0.813 1.00 0.00 C ATOM 0 H LEU A 21 -12.275 0.186 -4.306 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.596 0.577 -2.631 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.788 1.592 -2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.008 1.180 -0.967 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.990 -0.995 -2.756 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.108 -1.408 -1.222 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.951 0.158 -2.053 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.488 0.100 -0.357 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.338 -2.337 -0.721 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.806 -0.865 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.808 -1.449 -1.186 1.00 0.00 H new ATOM 283 N GLU A 22 -13.125 3.109 -4.125 1.00 0.00 N ATOM 284 CA GLU A 22 -13.276 4.518 -4.468 1.00 0.00 C ATOM 285 C GLU A 22 -14.693 4.811 -4.953 1.00 0.00 C ATOM 286 O GLU A 22 -15.334 5.756 -4.493 1.00 0.00 O ATOM 287 CB GLU A 22 -12.264 4.913 -5.545 1.00 0.00 C ATOM 288 CG GLU A 22 -10.829 4.957 -5.047 1.00 0.00 C ATOM 289 CD GLU A 22 -9.984 5.972 -5.790 1.00 0.00 C ATOM 290 OE1 GLU A 22 -9.583 5.685 -6.938 1.00 0.00 O ATOM 291 OE2 GLU A 22 -9.722 7.054 -5.223 1.00 0.00 O ATOM 0 H GLU A 22 -12.352 2.640 -4.597 1.00 0.00 H new ATOM 0 HA GLU A 22 -13.089 5.107 -3.570 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.331 4.205 -6.371 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.532 5.892 -5.941 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.825 5.195 -3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.381 3.969 -5.154 1.00 0.00 H new ATOM 298 N ARG A 23 -15.174 3.995 -5.885 1.00 0.00 N ATOM 299 CA ARG A 23 -16.513 4.167 -6.435 1.00 0.00 C ATOM 300 C ARG A 23 -17.572 3.995 -5.349 1.00 0.00 C ATOM 301 O ARG A 23 -18.380 4.892 -5.108 1.00 0.00 O ATOM 302 CB ARG A 23 -16.757 3.164 -7.564 1.00 0.00 C ATOM 303 CG ARG A 23 -16.108 3.559 -8.879 1.00 0.00 C ATOM 304 CD ARG A 23 -16.815 4.744 -9.517 1.00 0.00 C ATOM 305 NE ARG A 23 -16.266 5.067 -10.831 1.00 0.00 N ATOM 306 CZ ARG A 23 -16.475 4.330 -11.916 1.00 0.00 C ATOM 307 NH1 ARG A 23 -17.218 3.234 -11.843 1.00 0.00 N ATOM 308 NH2 ARG A 23 -15.942 4.690 -13.077 1.00 0.00 N ATOM 0 H ARG A 23 -14.656 3.208 -6.275 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.588 5.178 -6.835 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.378 2.188 -7.260 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.831 3.055 -7.717 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.061 3.808 -8.708 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -16.127 2.711 -9.564 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.878 4.523 -9.613 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.728 5.613 -8.864 1.00 0.00 H new ATOM 0 HE ARG A 23 -15.691 5.904 -10.920 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.630 2.956 -10.952 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -17.377 2.669 -12.677 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -15.371 5.533 -13.137 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.103 4.123 -13.910 1.00 0.00 H new ATOM 322 N TYR A 24 -17.561 2.837 -4.698 1.00 0.00 N ATOM 323 CA TYR A 24 -18.522 2.547 -3.640 1.00 0.00 C ATOM 324 C TYR A 24 -18.548 3.666 -2.604 1.00 0.00 C ATOM 325 O TYR A 24 -19.604 4.018 -2.080 1.00 0.00 O ATOM 326 CB TYR A 24 -18.181 1.218 -2.963 1.00 0.00 C ATOM 327 CG TYR A 24 -19.291 0.684 -2.085 1.00 0.00 C ATOM 328 CD1 TYR A 24 -19.361 1.023 -0.739 1.00 0.00 C ATOM 329 CD2 TYR A 24 -20.265 -0.161 -2.600 1.00 0.00 C ATOM 330 CE1 TYR A 24 -20.371 0.537 0.068 1.00 0.00 C ATOM 331 CE2 TYR A 24 -21.281 -0.650 -1.801 1.00 0.00 C ATOM 332 CZ TYR A 24 -21.329 -0.299 -0.468 1.00 0.00 C ATOM 333 OH TYR A 24 -22.338 -0.786 0.331 1.00 0.00 O ATOM 0 H TYR A 24 -16.898 2.085 -4.884 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.511 2.474 -4.093 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.948 0.479 -3.729 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -17.282 1.347 -2.360 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -18.613 1.678 -0.317 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -20.228 -0.441 -3.642 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -20.411 0.810 1.112 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -22.033 -1.303 -2.218 1.00 0.00 H new ATOM 0 HH TYR A 24 -23.052 -1.154 -0.231 1.00 0.00 H new ATOM 343 N TRP A 25 -17.376 4.222 -2.315 1.00 0.00 N ATOM 344 CA TRP A 25 -17.263 5.302 -1.342 1.00 0.00 C ATOM 345 C TRP A 25 -17.867 6.591 -1.887 1.00 0.00 C ATOM 346 O TRP A 25 -18.693 7.226 -1.230 1.00 0.00 O ATOM 347 CB TRP A 25 -15.796 5.530 -0.971 1.00 0.00 C ATOM 348 CG TRP A 25 -15.597 6.651 0.004 1.00 0.00 C ATOM 349 CD1 TRP A 25 -14.950 7.832 -0.226 1.00 0.00 C ATOM 350 CD2 TRP A 25 -16.046 6.696 1.362 1.00 0.00 C ATOM 351 NE1 TRP A 25 -14.970 8.607 0.908 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.637 7.934 1.896 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.756 5.811 2.179 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.914 8.306 3.208 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -17.030 6.182 3.482 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.610 7.421 3.986 1.00 0.00 C ATOM 0 H TRP A 25 -16.492 3.943 -2.740 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.817 5.012 -0.449 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.389 4.612 -0.546 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.228 5.741 -1.877 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.490 8.115 -1.162 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.555 9.534 0.999 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -17.084 4.855 1.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.591 9.260 3.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.577 5.506 4.123 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.840 7.682 5.008 1.00 0.00 H new ATOM 367 N ALA A 26 -17.453 6.972 -3.091 1.00 0.00 N ATOM 368 CA ALA A 26 -17.956 8.185 -3.724 1.00 0.00 C ATOM 369 C ALA A 26 -19.394 7.999 -4.199 1.00 0.00 C ATOM 370 O ALA A 26 -20.065 8.963 -4.564 1.00 0.00 O ATOM 371 CB ALA A 26 -17.060 8.584 -4.886 1.00 0.00 C ATOM 0 H ALA A 26 -16.770 6.458 -3.648 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.947 8.984 -2.983 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.448 9.491 -5.349 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.050 8.766 -4.520 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.040 7.781 -5.622 1.00 0.00 H new ATOM 377 N ALA A 27 -19.857 6.754 -4.193 1.00 0.00 N ATOM 378 CA ALA A 27 -21.215 6.444 -4.623 1.00 0.00 C ATOM 379 C ALA A 27 -22.176 6.431 -3.439 1.00 0.00 C ATOM 380 O ALA A 27 -23.174 7.153 -3.429 1.00 0.00 O ATOM 381 CB ALA A 27 -21.246 5.105 -5.346 1.00 0.00 C ATOM 0 H ALA A 27 -19.313 5.944 -3.896 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.539 7.224 -5.312 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.266 4.886 -5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.597 5.149 -6.221 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.897 4.321 -4.674 1.00 0.00 H new ATOM 387 N HIS A 28 -21.870 5.606 -2.443 1.00 0.00 N ATOM 388 CA HIS A 28 -22.708 5.500 -1.254 1.00 0.00 C ATOM 389 C HIS A 28 -22.134 6.329 -0.110 1.00 0.00 C ATOM 390 O HIS A 28 -22.867 7.024 0.594 1.00 0.00 O ATOM 391 CB HIS A 28 -22.838 4.038 -0.824 1.00 0.00 C ATOM 392 CG HIS A 28 -23.145 3.107 -1.956 1.00 0.00 C ATOM 393 ND1 HIS A 28 -24.416 2.642 -2.225 1.00 0.00 N ATOM 394 CD2 HIS A 28 -22.338 2.553 -2.891 1.00 0.00 C ATOM 395 CE1 HIS A 28 -24.377 1.843 -3.275 1.00 0.00 C ATOM 396 NE2 HIS A 28 -23.128 1.772 -3.699 1.00 0.00 N ATOM 0 H HIS A 28 -21.048 5.001 -2.436 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.696 5.888 -1.501 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.909 3.724 -0.347 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.625 3.957 -0.074 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -21.272 2.698 -2.984 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -25.223 1.334 -3.713 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -22.803 1.226 -4.497 1.00 0.00 H new ATOM 405 N GLN A 29 -20.819 6.252 0.071 1.00 0.00 N ATOM 406 CA GLN A 29 -20.149 6.995 1.131 1.00 0.00 C ATOM 407 C GLN A 29 -20.460 6.393 2.498 1.00 0.00 C ATOM 408 O GLN A 29 -20.479 7.098 3.506 1.00 0.00 O ATOM 409 CB GLN A 29 -20.572 8.464 1.099 1.00 0.00 C ATOM 410 CG GLN A 29 -19.499 9.418 1.601 1.00 0.00 C ATOM 411 CD GLN A 29 -18.584 9.900 0.492 1.00 0.00 C ATOM 412 OE1 GLN A 29 -18.713 11.026 0.011 1.00 0.00 O ATOM 413 NE2 GLN A 29 -17.651 9.048 0.081 1.00 0.00 N ATOM 0 H GLN A 29 -20.197 5.683 -0.503 1.00 0.00 H new ATOM 0 HA GLN A 29 -19.074 6.930 0.962 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -20.838 8.735 0.077 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.469 8.588 1.705 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.974 10.277 2.074 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -18.905 8.920 2.367 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -17.580 8.124 0.508 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -17.006 9.318 -0.661 1.00 0.00 H new ATOM 422 N GLN A 30 -20.702 5.086 2.522 1.00 0.00 N ATOM 423 CA GLN A 30 -21.013 4.392 3.766 1.00 0.00 C ATOM 424 C GLN A 30 -20.536 2.944 3.715 1.00 0.00 C ATOM 425 O GLN A 30 -20.958 2.170 2.852 1.00 0.00 O ATOM 426 CB GLN A 30 -22.518 4.435 4.038 1.00 0.00 C ATOM 427 CG GLN A 30 -23.094 5.843 4.043 1.00 0.00 C ATOM 428 CD GLN A 30 -24.426 5.925 4.762 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.481 6.197 5.961 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.509 5.689 4.032 1.00 0.00 N ATOM 0 H GLN A 30 -20.689 4.488 1.696 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.490 4.901 4.576 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -23.033 3.843 3.281 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.719 3.966 5.001 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.385 6.520 4.520 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.218 6.184 3.015 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -25.417 5.467 3.041 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.433 5.730 4.462 1.00 0.00 H new ATOM 439 N LEU A 31 -19.654 2.583 4.640 1.00 0.00 N ATOM 440 CA LEU A 31 -19.120 1.227 4.699 1.00 0.00 C ATOM 441 C LEU A 31 -20.102 0.283 5.385 1.00 0.00 C ATOM 442 O LEU A 31 -20.680 0.617 6.420 1.00 0.00 O ATOM 443 CB LEU A 31 -17.782 1.218 5.443 1.00 0.00 C ATOM 444 CG LEU A 31 -17.078 -0.136 5.541 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.652 -0.617 4.163 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.878 -0.047 6.472 1.00 0.00 C ATOM 0 H LEU A 31 -19.294 3.210 5.359 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.965 0.879 3.678 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -17.110 1.920 4.949 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.948 1.593 6.453 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.780 -0.860 5.955 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.153 -1.582 4.253 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.531 -0.721 3.526 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.967 0.106 3.721 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.389 -1.020 6.530 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -15.174 0.691 6.088 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.210 0.252 7.466 1.00 0.00 H new ATOM 458 N ARG A 32 -20.285 -0.897 4.803 1.00 0.00 N ATOM 459 CA ARG A 32 -21.197 -1.890 5.358 1.00 0.00 C ATOM 460 C ARG A 32 -20.489 -3.226 5.560 1.00 0.00 C ATOM 461 O ARG A 32 -19.816 -3.724 4.659 1.00 0.00 O ATOM 462 CB ARG A 32 -22.406 -2.074 4.438 1.00 0.00 C ATOM 463 CG ARG A 32 -23.073 -0.768 4.039 1.00 0.00 C ATOM 464 CD ARG A 32 -23.668 -0.055 5.243 1.00 0.00 C ATOM 465 NE ARG A 32 -24.892 -0.699 5.710 1.00 0.00 N ATOM 466 CZ ARG A 32 -26.084 -0.502 5.157 1.00 0.00 C ATOM 467 NH1 ARG A 32 -26.210 0.316 4.120 1.00 0.00 N ATOM 468 NH2 ARG A 32 -27.152 -1.124 5.638 1.00 0.00 N ATOM 0 H ARG A 32 -19.814 -1.189 3.947 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.539 -1.530 6.328 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.090 -2.600 3.537 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.138 -2.708 4.937 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.344 -0.119 3.554 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -23.857 -0.967 3.309 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -22.937 -0.037 6.051 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -23.881 0.982 4.982 1.00 0.00 H new ATOM 0 HE ARG A 32 -24.829 -1.335 6.505 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -25.391 0.795 3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -27.126 0.466 3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -27.059 -1.755 6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -28.066 -0.971 5.212 1.00 0.00 H new ATOM 482 N GLU A 33 -20.648 -3.801 6.748 1.00 0.00 N ATOM 483 CA GLU A 33 -20.022 -5.078 7.067 1.00 0.00 C ATOM 484 C GLU A 33 -20.230 -6.084 5.938 1.00 0.00 C ATOM 485 O GLU A 33 -19.456 -7.028 5.781 1.00 0.00 O ATOM 486 CB GLU A 33 -20.591 -5.637 8.374 1.00 0.00 C ATOM 487 CG GLU A 33 -20.026 -4.971 9.617 1.00 0.00 C ATOM 488 CD GLU A 33 -20.886 -5.203 10.844 1.00 0.00 C ATOM 489 OE1 GLU A 33 -21.809 -4.396 11.085 1.00 0.00 O ATOM 490 OE2 GLU A 33 -20.636 -6.192 11.565 1.00 0.00 O ATOM 0 H GLU A 33 -21.204 -3.403 7.504 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.952 -4.909 7.187 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.675 -5.518 8.369 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.388 -6.707 8.421 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -19.022 -5.352 9.804 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -19.933 -3.899 9.440 1.00 0.00 H new ATOM 497 N THR A 34 -21.283 -5.874 5.154 1.00 0.00 N ATOM 498 CA THR A 34 -21.595 -6.761 4.040 1.00 0.00 C ATOM 499 C THR A 34 -20.741 -6.433 2.820 1.00 0.00 C ATOM 500 O THR A 34 -20.352 -7.326 2.067 1.00 0.00 O ATOM 501 CB THR A 34 -23.082 -6.671 3.650 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.905 -6.939 4.791 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.412 -7.656 2.539 1.00 0.00 C ATOM 0 H THR A 34 -21.934 -5.097 5.270 1.00 0.00 H new ATOM 0 HA THR A 34 -21.375 -7.775 4.373 1.00 0.00 H new ATOM 0 HB THR A 34 -23.279 -5.662 3.289 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.849 -6.878 4.535 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.468 -7.573 2.281 1.00 0.00 H new ATOM 0 HG22 THR A 34 -22.806 -7.431 1.662 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.199 -8.670 2.877 1.00 0.00 H new ATOM 511 N ASP A 35 -20.452 -5.151 2.633 1.00 0.00 N ATOM 512 CA ASP A 35 -19.643 -4.706 1.505 1.00 0.00 C ATOM 513 C ASP A 35 -18.159 -4.722 1.861 1.00 0.00 C ATOM 514 O ASP A 35 -17.300 -4.581 0.991 1.00 0.00 O ATOM 515 CB ASP A 35 -20.060 -3.300 1.072 1.00 0.00 C ATOM 516 CG ASP A 35 -21.226 -3.316 0.102 1.00 0.00 C ATOM 517 OD1 ASP A 35 -22.367 -3.557 0.549 1.00 0.00 O ATOM 518 OD2 ASP A 35 -20.997 -3.088 -1.105 1.00 0.00 O ATOM 0 H ASP A 35 -20.766 -4.401 3.248 1.00 0.00 H new ATOM 0 HA ASP A 35 -19.808 -5.396 0.678 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.331 -2.717 1.952 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.211 -2.799 0.607 1.00 0.00 H new ATOM 523 N ILE A 36 -17.867 -4.894 3.146 1.00 0.00 N ATOM 524 CA ILE A 36 -16.488 -4.927 3.617 1.00 0.00 C ATOM 525 C ILE A 36 -15.701 -6.041 2.934 1.00 0.00 C ATOM 526 O ILE A 36 -14.687 -5.805 2.275 1.00 0.00 O ATOM 527 CB ILE A 36 -16.419 -5.126 5.142 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.400 -3.772 5.855 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.190 -5.943 5.516 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.262 -3.883 7.358 1.00 0.00 C ATOM 0 H ILE A 36 -18.566 -5.013 3.879 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.045 -3.964 3.364 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.306 -5.673 5.462 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.574 -3.177 5.465 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.319 -3.234 5.621 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.156 -6.075 6.597 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.241 -6.919 5.033 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.292 -5.421 5.186 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.256 -2.886 7.797 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.101 -4.451 7.759 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.330 -4.392 7.601 1.00 0.00 H new ATOM 542 N PRO A 37 -16.178 -7.285 3.092 1.00 0.00 N ATOM 543 CA PRO A 37 -15.535 -8.460 2.496 1.00 0.00 C ATOM 544 C PRO A 37 -15.679 -8.492 0.979 1.00 0.00 C ATOM 545 O PRO A 37 -14.724 -8.790 0.262 1.00 0.00 O ATOM 546 CB PRO A 37 -16.286 -9.634 3.130 1.00 0.00 C ATOM 547 CG PRO A 37 -17.619 -9.078 3.496 1.00 0.00 C ATOM 548 CD PRO A 37 -17.380 -7.640 3.864 1.00 0.00 C ATOM 0 HA PRO A 37 -14.461 -8.474 2.679 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.382 -10.466 2.432 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.761 -10.013 4.007 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.317 -9.157 2.663 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.055 -9.627 4.330 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.229 -7.011 3.597 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.219 -7.521 4.935 1.00 0.00 H new ATOM 556 N GLN A 38 -16.878 -8.184 0.495 1.00 0.00 N ATOM 557 CA GLN A 38 -17.146 -8.178 -0.938 1.00 0.00 C ATOM 558 C GLN A 38 -16.227 -7.197 -1.659 1.00 0.00 C ATOM 559 O GLN A 38 -15.728 -7.483 -2.747 1.00 0.00 O ATOM 560 CB GLN A 38 -18.608 -7.815 -1.204 1.00 0.00 C ATOM 561 CG GLN A 38 -18.962 -7.760 -2.681 1.00 0.00 C ATOM 562 CD GLN A 38 -20.423 -7.432 -2.919 1.00 0.00 C ATOM 563 OE1 GLN A 38 -21.259 -7.587 -2.028 1.00 0.00 O ATOM 564 NE2 GLN A 38 -20.739 -6.975 -4.124 1.00 0.00 N ATOM 0 H GLN A 38 -17.680 -7.935 1.075 1.00 0.00 H new ATOM 0 HA GLN A 38 -16.952 -9.179 -1.322 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.250 -8.545 -0.712 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -18.821 -6.847 -0.751 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -18.341 -7.011 -3.172 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.729 -8.720 -3.143 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -20.014 -6.862 -4.833 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -21.707 -6.737 -4.341 1.00 0.00 H new ATOM 573 N LEU A 39 -16.009 -6.039 -1.046 1.00 0.00 N ATOM 574 CA LEU A 39 -15.151 -5.014 -1.630 1.00 0.00 C ATOM 575 C LEU A 39 -13.684 -5.428 -1.561 1.00 0.00 C ATOM 576 O LEU A 39 -12.958 -5.342 -2.550 1.00 0.00 O ATOM 577 CB LEU A 39 -15.351 -3.680 -0.908 1.00 0.00 C ATOM 578 CG LEU A 39 -16.687 -2.979 -1.152 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.883 -1.845 -0.159 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.762 -2.457 -2.580 1.00 0.00 C ATOM 0 H LEU A 39 -16.414 -5.786 -0.145 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.428 -4.897 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.243 -3.850 0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.549 -3.004 -1.206 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.488 -3.704 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.839 -1.357 -0.348 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -16.873 -2.244 0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.077 -1.120 -0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.720 -1.961 -2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.953 -1.746 -2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.667 -3.289 -3.277 1.00 0.00 H new ATOM 592 N SER A 40 -13.257 -5.879 -0.386 1.00 0.00 N ATOM 593 CA SER A 40 -11.877 -6.306 -0.187 1.00 0.00 C ATOM 594 C SER A 40 -11.448 -7.283 -1.277 1.00 0.00 C ATOM 595 O SER A 40 -10.374 -7.145 -1.862 1.00 0.00 O ATOM 596 CB SER A 40 -11.715 -6.955 1.188 1.00 0.00 C ATOM 597 OG SER A 40 -10.358 -6.954 1.596 1.00 0.00 O ATOM 0 H SER A 40 -13.847 -5.958 0.443 1.00 0.00 H new ATOM 0 HA SER A 40 -11.238 -5.424 -0.242 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.318 -6.418 1.920 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.088 -7.979 1.157 1.00 0.00 H new ATOM 0 HG SER A 40 -9.948 -7.815 1.371 1.00 0.00 H new ATOM 603 N GLN A 41 -12.296 -8.272 -1.543 1.00 0.00 N ATOM 604 CA GLN A 41 -12.004 -9.273 -2.562 1.00 0.00 C ATOM 605 C GLN A 41 -11.824 -8.623 -3.929 1.00 0.00 C ATOM 606 O GLN A 41 -10.931 -8.993 -4.690 1.00 0.00 O ATOM 607 CB GLN A 41 -13.126 -10.312 -2.621 1.00 0.00 C ATOM 608 CG GLN A 41 -13.052 -11.351 -1.515 1.00 0.00 C ATOM 609 CD GLN A 41 -14.289 -12.226 -1.452 1.00 0.00 C ATOM 610 OE1 GLN A 41 -15.062 -12.296 -2.407 1.00 0.00 O ATOM 611 NE2 GLN A 41 -14.480 -12.901 -0.324 1.00 0.00 N ATOM 0 H GLN A 41 -13.189 -8.401 -1.068 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.072 -9.769 -2.292 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.087 -9.800 -2.564 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.091 -10.818 -3.586 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -12.175 -11.979 -1.670 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -12.918 -10.848 -0.557 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -13.813 -12.813 0.442 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -15.294 -13.508 -0.224 1.00 0.00 H new ATOM 620 N ALA A 42 -12.679 -7.653 -4.235 1.00 0.00 N ATOM 621 CA ALA A 42 -12.613 -6.949 -5.510 1.00 0.00 C ATOM 622 C ALA A 42 -11.329 -6.134 -5.622 1.00 0.00 C ATOM 623 O ALA A 42 -10.762 -5.998 -6.706 1.00 0.00 O ATOM 624 CB ALA A 42 -13.828 -6.049 -5.679 1.00 0.00 C ATOM 0 H ALA A 42 -13.426 -7.336 -3.617 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.611 -7.692 -6.307 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.766 -5.529 -6.635 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.735 -6.653 -5.653 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.855 -5.319 -4.870 1.00 0.00 H new ATOM 630 N SER A 43 -10.875 -5.595 -4.495 1.00 0.00 N ATOM 631 CA SER A 43 -9.660 -4.790 -4.467 1.00 0.00 C ATOM 632 C SER A 43 -8.444 -5.653 -4.147 1.00 0.00 C ATOM 633 O SER A 43 -7.330 -5.148 -4.011 1.00 0.00 O ATOM 634 CB SER A 43 -9.790 -3.667 -3.436 1.00 0.00 C ATOM 635 OG SER A 43 -9.958 -4.191 -2.131 1.00 0.00 O ATOM 0 H SER A 43 -11.331 -5.701 -3.589 1.00 0.00 H new ATOM 0 HA SER A 43 -9.522 -4.351 -5.455 1.00 0.00 H new ATOM 0 HB2 SER A 43 -8.902 -3.036 -3.467 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.640 -3.033 -3.689 1.00 0.00 H new ATOM 0 HG SER A 43 -10.070 -5.163 -2.181 1.00 0.00 H new ATOM 641 N ARG A 44 -8.667 -6.957 -4.027 1.00 0.00 N ATOM 642 CA ARG A 44 -7.591 -7.891 -3.721 1.00 0.00 C ATOM 643 C ARG A 44 -6.914 -7.529 -2.402 1.00 0.00 C ATOM 644 O ARG A 44 -5.723 -7.777 -2.214 1.00 0.00 O ATOM 645 CB ARG A 44 -6.559 -7.901 -4.849 1.00 0.00 C ATOM 646 CG ARG A 44 -6.839 -8.940 -5.922 1.00 0.00 C ATOM 647 CD ARG A 44 -7.681 -8.363 -7.051 1.00 0.00 C ATOM 648 NE ARG A 44 -9.105 -8.627 -6.861 1.00 0.00 N ATOM 649 CZ ARG A 44 -9.692 -9.768 -7.203 1.00 0.00 C ATOM 650 NH1 ARG A 44 -8.982 -10.746 -7.748 1.00 0.00 N ATOM 651 NH2 ARG A 44 -10.992 -9.934 -6.999 1.00 0.00 N ATOM 0 H ARG A 44 -9.584 -7.391 -4.137 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.025 -8.886 -3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.528 -6.914 -5.310 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.572 -8.086 -4.425 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.897 -9.313 -6.323 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.356 -9.791 -5.479 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.517 -7.287 -7.113 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.357 -8.790 -8.000 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.680 -7.895 -6.443 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.982 -10.623 -7.906 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.436 -11.621 -8.010 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -11.542 -9.185 -6.579 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.442 -10.811 -7.262 1.00 0.00 H new ATOM 665 N LEU A 45 -7.683 -6.940 -1.492 1.00 0.00 N ATOM 666 CA LEU A 45 -7.158 -6.542 -0.190 1.00 0.00 C ATOM 667 C LEU A 45 -7.715 -7.431 0.917 1.00 0.00 C ATOM 668 O LEU A 45 -8.542 -8.308 0.665 1.00 0.00 O ATOM 669 CB LEU A 45 -7.501 -5.078 0.095 1.00 0.00 C ATOM 670 CG LEU A 45 -7.043 -4.066 -0.955 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.746 -2.732 -0.753 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.532 -3.887 -0.900 1.00 0.00 C ATOM 0 H LEU A 45 -8.671 -6.728 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.074 -6.657 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.582 -4.994 0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -7.061 -4.802 1.053 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.309 -4.449 -1.940 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.407 -2.024 -1.510 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.823 -2.871 -0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.512 -2.344 0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -5.224 -3.163 -1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.244 -3.527 0.088 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.045 -4.843 -1.094 1.00 0.00 H new ATOM 684 N SER A 46 -7.259 -7.198 2.143 1.00 0.00 N ATOM 685 CA SER A 46 -7.711 -7.978 3.288 1.00 0.00 C ATOM 686 C SER A 46 -8.853 -7.272 4.011 1.00 0.00 C ATOM 687 O SER A 46 -8.932 -6.043 4.021 1.00 0.00 O ATOM 688 CB SER A 46 -6.551 -8.220 4.258 1.00 0.00 C ATOM 689 OG SER A 46 -6.404 -7.136 5.157 1.00 0.00 O ATOM 0 H SER A 46 -6.576 -6.475 2.369 1.00 0.00 H new ATOM 0 HA SER A 46 -8.075 -8.937 2.920 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.726 -9.139 4.817 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.627 -8.359 3.697 1.00 0.00 H new ATOM 0 HG SER A 46 -5.658 -7.316 5.767 1.00 0.00 H new ATOM 695 N THR A 47 -9.738 -8.057 4.617 1.00 0.00 N ATOM 696 CA THR A 47 -10.877 -7.509 5.341 1.00 0.00 C ATOM 697 C THR A 47 -10.468 -6.302 6.178 1.00 0.00 C ATOM 698 O THR A 47 -11.231 -5.347 6.320 1.00 0.00 O ATOM 699 CB THR A 47 -11.518 -8.564 6.262 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.504 -9.845 5.624 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.948 -8.181 6.611 1.00 0.00 C ATOM 0 H THR A 47 -9.687 -9.076 4.620 1.00 0.00 H new ATOM 0 HA THR A 47 -11.607 -7.199 4.593 1.00 0.00 H new ATOM 0 HB THR A 47 -10.937 -8.611 7.183 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.912 -10.510 6.217 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.380 -8.941 7.262 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.952 -7.219 7.124 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.538 -8.108 5.698 1.00 0.00 H new ATOM 709 N GLN A 48 -9.259 -6.351 6.726 1.00 0.00 N ATOM 710 CA GLN A 48 -8.748 -5.260 7.549 1.00 0.00 C ATOM 711 C GLN A 48 -8.296 -4.090 6.682 1.00 0.00 C ATOM 712 O GLN A 48 -8.425 -2.930 7.072 1.00 0.00 O ATOM 713 CB GLN A 48 -7.585 -5.747 8.415 1.00 0.00 C ATOM 714 CG GLN A 48 -6.948 -4.649 9.252 1.00 0.00 C ATOM 715 CD GLN A 48 -7.960 -3.894 10.090 1.00 0.00 C ATOM 716 OE1 GLN A 48 -8.578 -4.456 10.995 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.135 -2.611 9.794 1.00 0.00 N ATOM 0 H GLN A 48 -8.614 -7.134 6.616 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.556 -4.918 8.197 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.941 -6.536 9.077 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.824 -6.190 7.772 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.194 -5.087 9.906 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.432 -3.949 8.595 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.602 -2.185 9.036 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.803 -2.052 10.325 1.00 0.00 H new ATOM 726 N GLN A 49 -7.768 -4.403 5.503 1.00 0.00 N ATOM 727 CA GLN A 49 -7.296 -3.376 4.581 1.00 0.00 C ATOM 728 C GLN A 49 -8.417 -2.402 4.230 1.00 0.00 C ATOM 729 O GLN A 49 -8.253 -1.187 4.335 1.00 0.00 O ATOM 730 CB GLN A 49 -6.746 -4.018 3.306 1.00 0.00 C ATOM 731 CG GLN A 49 -5.349 -4.595 3.470 1.00 0.00 C ATOM 732 CD GLN A 49 -4.305 -3.526 3.731 1.00 0.00 C ATOM 733 OE1 GLN A 49 -3.786 -3.408 4.842 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.991 -2.741 2.708 1.00 0.00 N ATOM 0 H GLN A 49 -7.656 -5.358 5.164 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.498 -2.821 5.074 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.423 -4.811 2.987 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.731 -3.273 2.511 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.348 -5.308 4.295 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.080 -5.149 2.570 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.446 -2.874 1.805 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.295 -2.005 2.825 1.00 0.00 H new ATOM 743 N VAL A 50 -9.557 -2.946 3.815 1.00 0.00 N ATOM 744 CA VAL A 50 -10.706 -2.125 3.449 1.00 0.00 C ATOM 745 C VAL A 50 -11.184 -1.291 4.633 1.00 0.00 C ATOM 746 O VAL A 50 -11.568 -0.132 4.475 1.00 0.00 O ATOM 747 CB VAL A 50 -11.873 -2.990 2.939 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.109 -2.136 2.706 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.476 -3.725 1.668 1.00 0.00 C ATOM 0 H VAL A 50 -9.710 -3.950 3.724 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.380 -1.461 2.649 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.112 -3.732 3.701 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.923 -2.765 2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.404 -1.661 3.641 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.887 -1.369 1.964 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.313 -4.331 1.322 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.209 -3.002 0.898 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.621 -4.370 1.872 1.00 0.00 H new ATOM 759 N LEU A 51 -11.158 -1.889 5.818 1.00 0.00 N ATOM 760 CA LEU A 51 -11.589 -1.201 7.031 1.00 0.00 C ATOM 761 C LEU A 51 -10.771 0.066 7.258 1.00 0.00 C ATOM 762 O LEU A 51 -11.310 1.105 7.638 1.00 0.00 O ATOM 763 CB LEU A 51 -11.460 -2.129 8.240 1.00 0.00 C ATOM 764 CG LEU A 51 -12.662 -3.030 8.526 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.278 -4.141 9.490 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.819 -2.214 9.083 1.00 0.00 C ATOM 0 H LEU A 51 -10.843 -2.848 5.966 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.635 -0.919 6.907 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.584 -2.761 8.096 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.271 -1.518 9.123 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.983 -3.485 7.589 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.146 -4.772 9.682 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.481 -4.743 9.053 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.931 -3.706 10.427 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.666 -2.871 9.281 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.510 -1.731 10.010 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.111 -1.454 8.358 1.00 0.00 H new ATOM 778 N ASP A 52 -9.467 -0.027 7.020 1.00 0.00 N ATOM 779 CA ASP A 52 -8.574 1.112 7.196 1.00 0.00 C ATOM 780 C ASP A 52 -8.771 2.133 6.080 1.00 0.00 C ATOM 781 O ASP A 52 -8.725 3.340 6.314 1.00 0.00 O ATOM 782 CB ASP A 52 -7.118 0.646 7.227 1.00 0.00 C ATOM 783 CG ASP A 52 -6.214 1.624 7.952 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.697 2.303 8.880 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.021 1.710 7.590 1.00 0.00 O ATOM 0 H ASP A 52 -9.005 -0.880 6.705 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.815 1.588 8.147 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.061 -0.327 7.714 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.760 0.513 6.206 1.00 0.00 H new ATOM 790 N TRP A 53 -8.989 1.641 4.866 1.00 0.00 N ATOM 791 CA TRP A 53 -9.191 2.510 3.712 1.00 0.00 C ATOM 792 C TRP A 53 -10.310 3.511 3.975 1.00 0.00 C ATOM 793 O TRP A 53 -10.095 4.723 3.930 1.00 0.00 O ATOM 794 CB TRP A 53 -9.516 1.678 2.470 1.00 0.00 C ATOM 795 CG TRP A 53 -9.201 2.381 1.185 1.00 0.00 C ATOM 796 CD1 TRP A 53 -8.023 2.340 0.495 1.00 0.00 C ATOM 797 CD2 TRP A 53 -10.077 3.233 0.438 1.00 0.00 C ATOM 798 NE1 TRP A 53 -8.114 3.113 -0.636 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.364 3.672 -0.694 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.394 3.665 0.614 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.925 4.522 -1.643 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.949 4.509 -0.329 1.00 0.00 C ATOM 803 CH2 TRP A 53 -11.216 4.930 -1.445 1.00 0.00 C ATOM 0 H TRP A 53 -9.030 0.644 4.655 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.267 3.062 3.538 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.957 0.743 2.511 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.574 1.417 2.483 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.149 1.782 0.795 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.372 3.249 -1.322 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.968 3.345 1.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.361 4.848 -2.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.966 4.850 -0.203 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.679 5.590 -2.164 1.00 0.00 H new ATOM 814 N PHE A 54 -11.504 2.999 4.251 1.00 0.00 N ATOM 815 CA PHE A 54 -12.658 3.850 4.520 1.00 0.00 C ATOM 816 C PHE A 54 -12.405 4.739 5.735 1.00 0.00 C ATOM 817 O PHE A 54 -12.579 5.956 5.673 1.00 0.00 O ATOM 818 CB PHE A 54 -13.905 2.995 4.752 1.00 0.00 C ATOM 819 CG PHE A 54 -14.502 2.451 3.485 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.793 1.560 2.696 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.772 2.833 3.083 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.339 1.058 1.530 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.324 2.334 1.918 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.607 1.446 1.140 1.00 0.00 C ATOM 0 H PHE A 54 -11.699 1.999 4.294 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.819 4.488 3.651 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.649 2.164 5.410 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.655 3.593 5.270 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.802 1.254 2.996 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.337 3.528 3.687 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.776 0.364 0.924 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.315 2.638 1.616 1.00 0.00 H new ATOM 0 HZ PHE A 54 -16.036 1.056 0.229 1.00 0.00 H new ATOM 834 N ASP A 55 -11.994 4.122 6.838 1.00 0.00 N ATOM 835 CA ASP A 55 -11.718 4.857 8.066 1.00 0.00 C ATOM 836 C ASP A 55 -10.755 6.010 7.804 1.00 0.00 C ATOM 837 O ASP A 55 -10.917 7.103 8.348 1.00 0.00 O ATOM 838 CB ASP A 55 -11.134 3.921 9.125 1.00 0.00 C ATOM 839 CG ASP A 55 -11.118 4.546 10.506 1.00 0.00 C ATOM 840 OD1 ASP A 55 -10.388 5.542 10.698 1.00 0.00 O ATOM 841 OD2 ASP A 55 -11.835 4.041 11.395 1.00 0.00 O ATOM 0 H ASP A 55 -11.845 3.115 6.906 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.658 5.268 8.433 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.717 3.000 9.153 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.118 3.646 8.842 1.00 0.00 H new ATOM 846 N SER A 56 -9.752 5.760 6.969 1.00 0.00 N ATOM 847 CA SER A 56 -8.759 6.776 6.639 1.00 0.00 C ATOM 848 C SER A 56 -9.394 7.921 5.856 1.00 0.00 C ATOM 849 O SER A 56 -8.983 9.074 5.978 1.00 0.00 O ATOM 850 CB SER A 56 -7.618 6.160 5.828 1.00 0.00 C ATOM 851 OG SER A 56 -6.816 5.315 6.635 1.00 0.00 O ATOM 0 H SER A 56 -9.605 4.862 6.508 1.00 0.00 H new ATOM 0 HA SER A 56 -8.359 7.174 7.571 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.027 5.590 4.994 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.002 6.952 5.401 1.00 0.00 H new ATOM 0 HG SER A 56 -7.254 4.443 6.732 1.00 0.00 H new