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= -0.0328 K(o=-0.033,f=-0.67) USER MOD Single : A 24 TYR OH : rot -152:sc= -0.066 USER MOD Single : A 28 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.0093) USER MOD Single : A 29 GLN : amide:sc= -9.48! C(o=-9.5!,f=-13!) 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=-0.00813 X(o=-0.0081,f=-0.0081) USER MOD Single : A 40 SER OG : rot -80:sc= 1.1 USER MOD Single : A 41 GLN : amide:sc= -0.0573 K(o=-0.057,f=-1.2) USER MOD Single : A 43 SER OG : rot -79:sc= -1.19 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0649 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 49 GLN : amide:sc= -0.399 K(o=-0.4,f=-0.98) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -2.844 -4.206 -6.071 1.00 0.00 N ATOM 189 CA PRO A 16 -4.288 -4.268 -5.831 1.00 0.00 C ATOM 190 C PRO A 16 -5.042 -3.149 -6.539 1.00 0.00 C ATOM 191 O PRO A 16 -4.438 -2.203 -7.045 1.00 0.00 O ATOM 192 CB PRO A 16 -4.402 -4.113 -4.312 1.00 0.00 C ATOM 193 CG PRO A 16 -3.172 -3.374 -3.914 1.00 0.00 C ATOM 194 CD PRO A 16 -2.095 -3.820 -4.863 1.00 0.00 C ATOM 0 HA PRO A 16 -4.725 -5.190 -6.213 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.301 -3.562 -4.037 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.458 -5.083 -3.818 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.326 -2.297 -3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.900 -3.597 -2.882 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.384 -3.020 -5.069 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.525 -4.657 -4.459 1.00 0.00 H new ATOM 202 N ASP A 17 -6.366 -3.260 -6.570 1.00 0.00 N ATOM 203 CA ASP A 17 -7.202 -2.256 -7.215 1.00 0.00 C ATOM 204 C ASP A 17 -8.022 -1.487 -6.183 1.00 0.00 C ATOM 205 O ASP A 17 -8.875 -2.058 -5.503 1.00 0.00 O ATOM 206 CB ASP A 17 -8.133 -2.915 -8.234 1.00 0.00 C ATOM 207 CG ASP A 17 -8.685 -1.924 -9.241 1.00 0.00 C ATOM 208 OD1 ASP A 17 -7.995 -0.924 -9.527 1.00 0.00 O ATOM 209 OD2 ASP A 17 -9.808 -2.147 -9.741 1.00 0.00 O ATOM 0 H ASP A 17 -6.883 -4.036 -6.156 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.549 -1.553 -7.732 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.592 -3.701 -8.761 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.960 -3.394 -7.710 1.00 0.00 H new ATOM 214 N ILE A 18 -7.755 -0.190 -6.071 1.00 0.00 N ATOM 215 CA ILE A 18 -8.468 0.657 -5.122 1.00 0.00 C ATOM 216 C ILE A 18 -9.702 1.281 -5.762 1.00 0.00 C ATOM 217 O ILE A 18 -10.549 1.849 -5.073 1.00 0.00 O ATOM 218 CB ILE A 18 -7.562 1.777 -4.578 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.126 1.273 -4.423 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.096 2.292 -3.249 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.012 0.026 -3.574 1.00 0.00 C ATOM 0 H ILE A 18 -7.051 0.297 -6.625 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.776 0.017 -4.296 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.561 2.602 -5.291 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.712 1.069 -5.411 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.518 2.062 -3.979 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.445 3.083 -2.877 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.102 2.686 -3.389 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.124 1.476 -2.527 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.966 -0.274 -3.507 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.395 0.230 -2.574 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.592 -0.777 -4.028 1.00 0.00 H new ATOM 233 N GLN A 19 -9.798 1.170 -7.082 1.00 0.00 N ATOM 234 CA GLN A 19 -10.932 1.723 -7.815 1.00 0.00 C ATOM 235 C GLN A 19 -12.251 1.257 -7.210 1.00 0.00 C ATOM 236 O GLN A 19 -13.179 2.040 -7.004 1.00 0.00 O ATOM 237 CB GLN A 19 -10.861 1.316 -9.288 1.00 0.00 C ATOM 238 CG GLN A 19 -10.148 2.333 -10.167 1.00 0.00 C ATOM 239 CD GLN A 19 -10.469 2.159 -11.638 1.00 0.00 C ATOM 240 OE1 GLN A 19 -11.616 1.908 -12.010 1.00 0.00 O ATOM 241 NE2 GLN A 19 -9.455 2.292 -12.484 1.00 0.00 N ATOM 0 H GLN A 19 -9.105 0.703 -7.667 1.00 0.00 H new ATOM 0 HA GLN A 19 -10.884 2.810 -7.742 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.349 0.357 -9.367 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.873 1.169 -9.665 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.429 3.339 -9.854 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.072 2.243 -10.021 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.521 2.500 -12.132 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -9.610 2.186 -13.487 1.00 0.00 H new ATOM 250 N PRO A 20 -12.340 -0.049 -6.916 1.00 0.00 N ATOM 251 CA PRO A 20 -13.541 -0.649 -6.329 1.00 0.00 C ATOM 252 C PRO A 20 -14.067 0.149 -5.140 1.00 0.00 C ATOM 253 O PRO A 20 -15.257 0.454 -5.060 1.00 0.00 O ATOM 254 CB PRO A 20 -13.064 -2.030 -5.876 1.00 0.00 C ATOM 255 CG PRO A 20 -11.913 -2.344 -6.769 1.00 0.00 C ATOM 256 CD PRO A 20 -11.273 -1.040 -7.133 1.00 0.00 C ATOM 0 HA PRO A 20 -14.368 -0.680 -7.038 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.762 -2.021 -4.829 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.855 -2.774 -5.973 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.200 -2.996 -6.264 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.250 -2.871 -7.662 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.403 -0.834 -6.509 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -10.930 -1.038 -8.168 1.00 0.00 H new ATOM 264 N LEU A 21 -13.172 0.487 -4.218 1.00 0.00 N ATOM 265 CA LEU A 21 -13.544 1.250 -3.033 1.00 0.00 C ATOM 266 C LEU A 21 -13.704 2.730 -3.367 1.00 0.00 C ATOM 267 O LEU A 21 -14.557 3.415 -2.803 1.00 0.00 O ATOM 268 CB LEU A 21 -12.493 1.074 -1.936 1.00 0.00 C ATOM 269 CG LEU A 21 -11.967 -0.348 -1.733 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.549 -0.320 -1.184 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.886 -1.128 -0.803 1.00 0.00 C ATOM 0 H LEU A 21 -12.183 0.244 -4.269 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.501 0.871 -2.674 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.648 1.724 -2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.918 1.421 -0.994 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.950 -0.850 -2.700 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.192 -1.341 -1.046 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.897 0.201 -1.886 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.540 0.200 -0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.497 -2.137 -0.670 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.935 -0.627 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.885 -1.179 -1.237 1.00 0.00 H new ATOM 283 N GLU A 22 -12.878 3.216 -4.287 1.00 0.00 N ATOM 284 CA GLU A 22 -12.929 4.615 -4.696 1.00 0.00 C ATOM 285 C GLU A 22 -14.318 4.981 -5.212 1.00 0.00 C ATOM 286 O GLU A 22 -14.897 5.988 -4.806 1.00 0.00 O ATOM 287 CB GLU A 22 -11.882 4.892 -5.778 1.00 0.00 C ATOM 288 CG GLU A 22 -10.462 4.970 -5.245 1.00 0.00 C ATOM 289 CD GLU A 22 -9.582 5.899 -6.060 1.00 0.00 C ATOM 290 OE1 GLU A 22 -9.759 7.130 -5.949 1.00 0.00 O ATOM 291 OE2 GLU A 22 -8.719 5.394 -6.808 1.00 0.00 O ATOM 0 H GLU A 22 -12.166 2.663 -4.763 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.711 5.230 -3.823 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.935 4.107 -6.533 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.126 5.830 -6.276 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.485 5.312 -4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.024 3.972 -5.241 1.00 0.00 H new ATOM 298 N ARG A 23 -14.846 4.155 -6.109 1.00 0.00 N ATOM 299 CA ARG A 23 -16.165 4.391 -6.682 1.00 0.00 C ATOM 300 C ARG A 23 -17.257 4.181 -5.638 1.00 0.00 C ATOM 301 O ARG A 23 -18.122 5.037 -5.446 1.00 0.00 O ATOM 302 CB ARG A 23 -16.400 3.463 -7.876 1.00 0.00 C ATOM 303 CG ARG A 23 -15.809 3.981 -9.176 1.00 0.00 C ATOM 304 CD ARG A 23 -16.542 3.418 -10.385 1.00 0.00 C ATOM 305 NE ARG A 23 -16.396 1.970 -10.486 1.00 0.00 N ATOM 306 CZ ARG A 23 -17.008 1.233 -11.407 1.00 0.00 C ATOM 307 NH1 ARG A 23 -17.801 1.806 -12.300 1.00 0.00 N ATOM 308 NH2 ARG A 23 -16.824 -0.082 -11.436 1.00 0.00 N ATOM 0 H ARG A 23 -14.380 3.316 -6.455 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.206 5.426 -7.022 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -15.971 2.486 -7.656 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.472 3.318 -8.007 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.861 5.070 -9.192 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -14.754 3.711 -9.230 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.600 3.672 -10.319 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.158 3.885 -11.292 1.00 0.00 H new ATOM 0 HE ARG A 23 -15.792 1.498 -9.814 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -17.943 2.816 -12.282 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -18.269 1.237 -13.006 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -16.213 -0.527 -10.751 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -17.294 -0.647 -12.143 1.00 0.00 H new ATOM 322 N TYR A 24 -17.212 3.037 -4.964 1.00 0.00 N ATOM 323 CA TYR A 24 -18.198 2.712 -3.941 1.00 0.00 C ATOM 324 C TYR A 24 -18.273 3.814 -2.888 1.00 0.00 C ATOM 325 O TYR A 24 -19.357 4.181 -2.434 1.00 0.00 O ATOM 326 CB TYR A 24 -17.854 1.378 -3.276 1.00 0.00 C ATOM 327 CG TYR A 24 -18.875 0.930 -2.254 1.00 0.00 C ATOM 328 CD1 TYR A 24 -20.054 0.307 -2.646 1.00 0.00 C ATOM 329 CD2 TYR A 24 -18.661 1.130 -0.896 1.00 0.00 C ATOM 330 CE1 TYR A 24 -20.989 -0.102 -1.716 1.00 0.00 C ATOM 331 CE2 TYR A 24 -19.590 0.722 0.041 1.00 0.00 C ATOM 332 CZ TYR A 24 -20.753 0.107 -0.373 1.00 0.00 C ATOM 333 OH TYR A 24 -21.681 -0.302 0.557 1.00 0.00 O ATOM 0 H TYR A 24 -16.502 2.319 -5.108 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.172 2.629 -4.424 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.762 0.611 -4.045 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -16.881 1.463 -2.792 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.242 0.140 -3.696 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -17.753 1.613 -0.567 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -21.901 -0.583 -2.038 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -19.407 0.884 1.093 1.00 0.00 H new ATOM 0 HH TYR A 24 -21.620 0.268 1.352 1.00 0.00 H new ATOM 343 N TRP A 25 -17.114 4.336 -2.504 1.00 0.00 N ATOM 344 CA TRP A 25 -17.047 5.397 -1.505 1.00 0.00 C ATOM 345 C TRP A 25 -17.863 6.608 -1.941 1.00 0.00 C ATOM 346 O TRP A 25 -18.820 6.996 -1.272 1.00 0.00 O ATOM 347 CB TRP A 25 -15.593 5.806 -1.264 1.00 0.00 C ATOM 348 CG TRP A 25 -15.448 6.932 -0.285 1.00 0.00 C ATOM 349 CD1 TRP A 25 -14.848 8.139 -0.506 1.00 0.00 C ATOM 350 CD2 TRP A 25 -15.910 6.955 1.070 1.00 0.00 C ATOM 351 NE1 TRP A 25 -14.909 8.910 0.629 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.556 8.206 1.611 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.589 6.039 1.879 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.859 8.563 2.922 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.888 6.395 3.181 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.524 7.648 3.691 1.00 0.00 C ATOM 0 H TRP A 25 -16.208 4.042 -2.869 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.469 5.014 -0.576 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.036 4.943 -0.900 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.143 6.098 -2.213 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.392 8.443 -1.437 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.534 9.854 0.725 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.875 5.071 1.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.579 9.528 3.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.411 5.695 3.816 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.774 7.896 4.712 1.00 0.00 H new ATOM 367 N ALA A 26 -17.479 7.201 -3.067 1.00 0.00 N ATOM 368 CA ALA A 26 -18.178 8.367 -3.592 1.00 0.00 C ATOM 369 C ALA A 26 -19.595 8.009 -4.029 1.00 0.00 C ATOM 370 O ALA A 26 -20.466 8.873 -4.113 1.00 0.00 O ATOM 371 CB ALA A 26 -17.402 8.968 -4.756 1.00 0.00 C ATOM 0 H ALA A 26 -16.688 6.893 -3.633 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.248 9.106 -2.794 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.936 9.838 -5.138 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.412 9.270 -4.416 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.302 8.226 -5.549 1.00 0.00 H new ATOM 377 N ALA A 27 -19.816 6.728 -4.307 1.00 0.00 N ATOM 378 CA ALA A 27 -21.128 6.255 -4.734 1.00 0.00 C ATOM 379 C ALA A 27 -22.130 6.309 -3.586 1.00 0.00 C ATOM 380 O ALA A 27 -23.176 6.950 -3.692 1.00 0.00 O ATOM 381 CB ALA A 27 -21.025 4.838 -5.282 1.00 0.00 C ATOM 0 H ALA A 27 -19.104 6.000 -4.244 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.486 6.914 -5.525 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.011 4.497 -5.597 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.347 4.826 -6.136 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.643 4.175 -4.506 1.00 0.00 H new ATOM 387 N HIS A 28 -21.806 5.630 -2.490 1.00 0.00 N ATOM 388 CA HIS A 28 -22.680 5.601 -1.323 1.00 0.00 C ATOM 389 C HIS A 28 -22.041 6.336 -0.147 1.00 0.00 C ATOM 390 O HIS A 28 -22.718 7.050 0.591 1.00 0.00 O ATOM 391 CB HIS A 28 -22.992 4.158 -0.928 1.00 0.00 C ATOM 392 CG HIS A 28 -23.583 3.347 -2.040 1.00 0.00 C ATOM 393 ND1 HIS A 28 -24.916 2.994 -2.088 1.00 0.00 N ATOM 394 CD2 HIS A 28 -23.016 2.822 -3.151 1.00 0.00 C ATOM 395 CE1 HIS A 28 -25.141 2.285 -3.179 1.00 0.00 C ATOM 396 NE2 HIS A 28 -24.005 2.166 -3.842 1.00 0.00 N ATOM 0 H HIS A 28 -20.945 5.093 -2.386 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.610 6.107 -1.584 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -22.075 3.677 -0.586 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.683 4.162 -0.085 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -21.979 2.904 -3.440 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -26.093 1.872 -3.479 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -23.882 1.668 -4.724 1.00 0.00 H new ATOM 405 N GLN A 29 -20.735 6.152 0.019 1.00 0.00 N ATOM 406 CA GLN A 29 -20.006 6.797 1.105 1.00 0.00 C ATOM 407 C GLN A 29 -20.381 6.185 2.451 1.00 0.00 C ATOM 408 O GLN A 29 -20.442 6.881 3.464 1.00 0.00 O ATOM 409 CB GLN A 29 -20.291 8.300 1.118 1.00 0.00 C ATOM 410 CG GLN A 29 -19.139 9.133 1.656 1.00 0.00 C ATOM 411 CD GLN A 29 -18.164 9.550 0.573 1.00 0.00 C ATOM 412 OE1 GLN A 29 -17.506 8.712 -0.043 1.00 0.00 O ATOM 413 NE2 GLN A 29 -18.067 10.853 0.334 1.00 0.00 N ATOM 0 H GLN A 29 -20.161 5.563 -0.584 1.00 0.00 H new ATOM 0 HA GLN A 29 -18.941 6.638 0.938 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -20.522 8.626 0.104 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.178 8.488 1.723 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -19.536 10.023 2.144 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -18.608 8.562 2.418 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.632 11.513 0.869 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -17.428 11.194 -0.384 1.00 0.00 H new ATOM 422 N GLN A 30 -20.633 4.879 2.452 1.00 0.00 N ATOM 423 CA GLN A 30 -21.003 4.175 3.673 1.00 0.00 C ATOM 424 C GLN A 30 -20.463 2.749 3.664 1.00 0.00 C ATOM 425 O GLN A 30 -20.805 1.950 2.793 1.00 0.00 O ATOM 426 CB GLN A 30 -22.524 4.155 3.835 1.00 0.00 C ATOM 427 CG GLN A 30 -23.144 5.541 3.925 1.00 0.00 C ATOM 428 CD GLN A 30 -24.526 5.522 4.549 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.771 6.180 5.560 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.437 4.767 3.948 1.00 0.00 N ATOM 0 H GLN A 30 -20.587 4.289 1.621 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.562 4.706 4.516 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.964 3.623 2.991 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.778 3.593 4.734 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.493 6.189 4.512 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.206 5.973 2.926 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -25.190 4.238 3.112 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.384 4.716 4.322 1.00 0.00 H new ATOM 439 N LEU A 31 -19.616 2.436 4.640 1.00 0.00 N ATOM 440 CA LEU A 31 -19.027 1.106 4.745 1.00 0.00 C ATOM 441 C LEU A 31 -19.912 0.182 5.576 1.00 0.00 C ATOM 442 O LEU A 31 -20.334 0.536 6.678 1.00 0.00 O ATOM 443 CB LEU A 31 -17.633 1.191 5.367 1.00 0.00 C ATOM 444 CG LEU A 31 -16.923 -0.141 5.609 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.546 -0.792 4.288 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.689 0.062 6.476 1.00 0.00 C ATOM 0 H LEU A 31 -19.322 3.086 5.369 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.945 0.692 3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -17.005 1.802 4.719 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.713 1.715 6.319 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.608 -0.805 6.136 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.042 -1.739 4.480 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.447 -0.973 3.701 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.879 -0.131 3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.196 -0.897 6.638 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -15.001 0.744 5.976 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.985 0.485 7.436 1.00 0.00 H new ATOM 458 N ARG A 32 -20.188 -1.003 5.043 1.00 0.00 N ATOM 459 CA ARG A 32 -21.022 -1.977 5.736 1.00 0.00 C ATOM 460 C ARG A 32 -20.295 -3.311 5.877 1.00 0.00 C ATOM 461 O ARG A 32 -19.567 -3.729 4.978 1.00 0.00 O ATOM 462 CB ARG A 32 -22.339 -2.179 4.986 1.00 0.00 C ATOM 463 CG ARG A 32 -23.157 -0.905 4.840 1.00 0.00 C ATOM 464 CD ARG A 32 -24.340 -1.108 3.905 1.00 0.00 C ATOM 465 NE ARG A 32 -25.222 -2.178 4.362 1.00 0.00 N ATOM 466 CZ ARG A 32 -26.501 -2.275 4.015 1.00 0.00 C ATOM 467 NH1 ARG A 32 -27.044 -1.372 3.211 1.00 0.00 N ATOM 468 NH2 ARG A 32 -27.239 -3.279 4.473 1.00 0.00 N ATOM 0 H ARG A 32 -19.846 -1.312 4.133 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.236 -1.591 6.733 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.126 -2.580 3.995 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.935 -2.926 5.510 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.516 -0.587 5.819 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.522 -0.105 4.458 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.906 -0.179 3.830 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -23.975 -1.341 2.905 1.00 0.00 H new ATOM 0 HE ARG A 32 -24.835 -2.890 4.982 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -26.480 -0.600 2.857 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -28.026 -1.449 2.947 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -26.824 -3.976 5.091 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -28.221 -3.353 4.207 1.00 0.00 H new ATOM 482 N GLU A 33 -20.499 -3.974 7.012 1.00 0.00 N ATOM 483 CA GLU A 33 -19.862 -5.260 7.269 1.00 0.00 C ATOM 484 C GLU A 33 -20.129 -6.238 6.128 1.00 0.00 C ATOM 485 O GLU A 33 -19.355 -7.168 5.898 1.00 0.00 O ATOM 486 CB GLU A 33 -20.368 -5.849 8.588 1.00 0.00 C ATOM 487 CG GLU A 33 -19.834 -5.133 9.818 1.00 0.00 C ATOM 488 CD GLU A 33 -20.348 -5.733 11.112 1.00 0.00 C ATOM 489 OE1 GLU A 33 -21.581 -5.767 11.302 1.00 0.00 O ATOM 490 OE2 GLU A 33 -19.515 -6.172 11.933 1.00 0.00 O ATOM 0 H GLU A 33 -21.100 -3.642 7.767 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.787 -5.096 7.340 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.457 -5.810 8.599 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.086 -6.901 8.639 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -18.745 -5.171 9.812 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -20.116 -4.081 9.772 1.00 0.00 H new ATOM 497 N THR A 34 -21.231 -6.021 5.416 1.00 0.00 N ATOM 498 CA THR A 34 -21.601 -6.883 4.301 1.00 0.00 C ATOM 499 C THR A 34 -20.819 -6.521 3.043 1.00 0.00 C ATOM 500 O THR A 34 -20.468 -7.392 2.247 1.00 0.00 O ATOM 501 CB THR A 34 -23.109 -6.793 3.998 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.444 -5.468 3.569 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.930 -7.157 5.226 1.00 0.00 C ATOM 0 H THR A 34 -21.882 -5.256 5.592 1.00 0.00 H new ATOM 0 HA THR A 34 -21.357 -7.904 4.596 1.00 0.00 H new ATOM 0 HB THR A 34 -23.341 -7.501 3.203 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.404 -5.419 3.377 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.991 -7.086 4.988 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.694 -8.176 5.533 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.694 -6.470 6.038 1.00 0.00 H new ATOM 511 N ASP A 35 -20.550 -5.232 2.871 1.00 0.00 N ATOM 512 CA ASP A 35 -19.807 -4.755 1.709 1.00 0.00 C ATOM 513 C ASP A 35 -18.305 -4.784 1.975 1.00 0.00 C ATOM 514 O ASP A 35 -17.500 -4.594 1.064 1.00 0.00 O ATOM 515 CB ASP A 35 -20.246 -3.336 1.344 1.00 0.00 C ATOM 516 CG ASP A 35 -21.520 -3.317 0.523 1.00 0.00 C ATOM 517 OD1 ASP A 35 -22.613 -3.280 1.125 1.00 0.00 O ATOM 518 OD2 ASP A 35 -21.424 -3.339 -0.722 1.00 0.00 O ATOM 0 H ASP A 35 -20.835 -4.499 3.520 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.022 -5.420 0.873 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.397 -2.759 2.257 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.450 -2.845 0.785 1.00 0.00 H new ATOM 523 N ILE A 36 -17.936 -5.023 3.229 1.00 0.00 N ATOM 524 CA ILE A 36 -16.532 -5.076 3.614 1.00 0.00 C ATOM 525 C ILE A 36 -15.813 -6.223 2.912 1.00 0.00 C ATOM 526 O ILE A 36 -14.835 -6.027 2.190 1.00 0.00 O ATOM 527 CB ILE A 36 -16.372 -5.241 5.138 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.287 -3.871 5.814 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.137 -6.071 5.454 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.024 -3.946 7.301 1.00 0.00 C ATOM 0 H ILE A 36 -18.590 -5.183 3.995 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.085 -4.129 3.310 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.246 -5.764 5.526 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.494 -3.291 5.342 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.220 -3.333 5.645 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.038 -6.179 6.534 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.235 -7.056 4.999 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.253 -5.573 5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -15.976 -2.938 7.713 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -16.829 -4.499 7.785 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.077 -4.455 7.478 1.00 0.00 H new ATOM 542 N PRO A 37 -16.307 -7.452 3.128 1.00 0.00 N ATOM 543 CA PRO A 37 -15.729 -8.655 2.522 1.00 0.00 C ATOM 544 C PRO A 37 -15.964 -8.717 1.017 1.00 0.00 C ATOM 545 O PRO A 37 -15.130 -9.230 0.271 1.00 0.00 O ATOM 546 CB PRO A 37 -16.466 -9.796 3.226 1.00 0.00 C ATOM 547 CG PRO A 37 -17.762 -9.200 3.659 1.00 0.00 C ATOM 548 CD PRO A 37 -17.469 -7.760 3.977 1.00 0.00 C ATOM 0 HA PRO A 37 -14.646 -8.691 2.641 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.623 -10.640 2.554 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.897 -10.169 4.078 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.511 -9.281 2.872 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.159 -9.720 4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.318 -7.117 3.745 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.243 -7.620 5.034 1.00 0.00 H new ATOM 556 N GLN A 38 -17.102 -8.191 0.579 1.00 0.00 N ATOM 557 CA GLN A 38 -17.446 -8.188 -0.838 1.00 0.00 C ATOM 558 C GLN A 38 -16.524 -7.260 -1.620 1.00 0.00 C ATOM 559 O GLN A 38 -16.070 -7.595 -2.714 1.00 0.00 O ATOM 560 CB GLN A 38 -18.902 -7.761 -1.030 1.00 0.00 C ATOM 561 CG GLN A 38 -19.316 -7.649 -2.489 1.00 0.00 C ATOM 562 CD GLN A 38 -19.315 -8.987 -3.200 1.00 0.00 C ATOM 563 OE1 GLN A 38 -20.100 -9.878 -2.872 1.00 0.00 O ATOM 564 NE2 GLN A 38 -18.431 -9.138 -4.180 1.00 0.00 N ATOM 0 H GLN A 38 -17.802 -7.761 1.184 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.319 -9.201 -1.219 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.552 -8.480 -0.531 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -19.057 -6.799 -0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -20.313 -7.212 -2.547 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.638 -6.968 -3.004 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -17.799 -8.374 -4.419 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -18.384 -10.018 -4.693 1.00 0.00 H new ATOM 573 N LEU A 39 -16.251 -6.090 -1.052 1.00 0.00 N ATOM 574 CA LEU A 39 -15.382 -5.111 -1.696 1.00 0.00 C ATOM 575 C LEU A 39 -13.922 -5.550 -1.628 1.00 0.00 C ATOM 576 O LEU A 39 -13.204 -5.506 -2.625 1.00 0.00 O ATOM 577 CB LEU A 39 -15.547 -3.741 -1.036 1.00 0.00 C ATOM 578 CG LEU A 39 -16.821 -2.974 -1.391 1.00 0.00 C ATOM 579 CD1 LEU A 39 -17.106 -1.903 -0.348 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.703 -2.355 -2.776 1.00 0.00 C ATOM 0 H LEU A 39 -16.619 -5.796 -0.147 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.671 -5.039 -2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.517 -3.875 0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.689 -3.125 -1.305 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.655 -3.676 -1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -18.016 -1.367 -0.616 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.235 -2.371 0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.271 -1.203 -0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.619 -1.813 -3.012 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.859 -1.666 -2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.547 -3.142 -3.514 1.00 0.00 H new ATOM 592 N SER A 40 -13.492 -5.973 -0.442 1.00 0.00 N ATOM 593 CA SER A 40 -12.118 -6.418 -0.243 1.00 0.00 C ATOM 594 C SER A 40 -11.712 -7.427 -1.313 1.00 0.00 C ATOM 595 O SER A 40 -10.592 -7.393 -1.819 1.00 0.00 O ATOM 596 CB SER A 40 -11.958 -7.039 1.147 1.00 0.00 C ATOM 597 OG SER A 40 -10.620 -6.933 1.601 1.00 0.00 O ATOM 0 H SER A 40 -14.075 -6.016 0.394 1.00 0.00 H new ATOM 0 HA SER A 40 -11.465 -5.549 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.625 -6.541 1.851 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.253 -8.088 1.117 1.00 0.00 H new ATOM 0 HG SER A 40 -10.078 -7.638 1.189 1.00 0.00 H new ATOM 603 N GLN A 41 -12.635 -8.323 -1.652 1.00 0.00 N ATOM 604 CA GLN A 41 -12.373 -9.343 -2.661 1.00 0.00 C ATOM 605 C GLN A 41 -12.098 -8.706 -4.019 1.00 0.00 C ATOM 606 O GLN A 41 -11.294 -9.212 -4.801 1.00 0.00 O ATOM 607 CB GLN A 41 -13.560 -10.303 -2.765 1.00 0.00 C ATOM 608 CG GLN A 41 -13.514 -11.438 -1.755 1.00 0.00 C ATOM 609 CD GLN A 41 -14.868 -12.086 -1.545 1.00 0.00 C ATOM 610 OE1 GLN A 41 -15.895 -11.408 -1.511 1.00 0.00 O ATOM 611 NE2 GLN A 41 -14.877 -13.405 -1.403 1.00 0.00 N ATOM 0 H GLN A 41 -13.569 -8.363 -1.243 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.488 -9.902 -2.357 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.484 -9.742 -2.627 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.590 -10.723 -3.770 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -12.803 -12.192 -2.093 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.146 -11.057 -0.802 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -14.002 -13.928 -1.438 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -15.759 -13.896 -1.259 1.00 0.00 H new ATOM 620 N ALA A 42 -12.771 -7.593 -4.293 1.00 0.00 N ATOM 621 CA ALA A 42 -12.597 -6.886 -5.555 1.00 0.00 C ATOM 622 C ALA A 42 -11.251 -6.171 -5.604 1.00 0.00 C ATOM 623 O ALA A 42 -10.484 -6.336 -6.553 1.00 0.00 O ATOM 624 CB ALA A 42 -13.731 -5.894 -5.766 1.00 0.00 C ATOM 0 H ALA A 42 -13.442 -7.162 -3.657 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.618 -7.621 -6.359 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.587 -5.373 -6.713 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.682 -6.427 -5.785 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.737 -5.170 -4.951 1.00 0.00 H new ATOM 630 N SER A 43 -10.971 -5.376 -4.577 1.00 0.00 N ATOM 631 CA SER A 43 -9.719 -4.632 -4.505 1.00 0.00 C ATOM 632 C SER A 43 -8.551 -5.563 -4.191 1.00 0.00 C ATOM 633 O SER A 43 -7.406 -5.125 -4.081 1.00 0.00 O ATOM 634 CB SER A 43 -9.812 -3.537 -3.443 1.00 0.00 C ATOM 635 OG SER A 43 -10.942 -2.708 -3.661 1.00 0.00 O ATOM 0 H SER A 43 -11.594 -5.230 -3.783 1.00 0.00 H new ATOM 0 HA SER A 43 -9.543 -4.171 -5.477 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.875 -3.990 -2.454 1.00 0.00 H new ATOM 0 HB3 SER A 43 -8.905 -2.932 -3.459 1.00 0.00 H new ATOM 0 HG SER A 43 -10.741 -2.060 -4.368 1.00 0.00 H new ATOM 641 N ARG A 44 -8.851 -6.850 -4.047 1.00 0.00 N ATOM 642 CA ARG A 44 -7.827 -7.843 -3.744 1.00 0.00 C ATOM 643 C ARG A 44 -7.026 -7.439 -2.510 1.00 0.00 C ATOM 644 O ARG A 44 -5.795 -7.489 -2.512 1.00 0.00 O ATOM 645 CB ARG A 44 -6.890 -8.021 -4.940 1.00 0.00 C ATOM 646 CG ARG A 44 -7.390 -9.028 -5.962 1.00 0.00 C ATOM 647 CD ARG A 44 -6.956 -8.654 -7.370 1.00 0.00 C ATOM 648 NE ARG A 44 -6.754 -9.831 -8.211 1.00 0.00 N ATOM 649 CZ ARG A 44 -7.744 -10.498 -8.792 1.00 0.00 C ATOM 650 NH1 ARG A 44 -8.999 -10.107 -8.625 1.00 0.00 N ATOM 651 NH2 ARG A 44 -7.479 -11.560 -9.543 1.00 0.00 N ATOM 0 H ARG A 44 -9.794 -7.229 -4.135 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.324 -8.791 -3.537 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.753 -7.057 -5.430 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.911 -8.338 -4.580 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.010 -10.019 -5.714 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -8.478 -9.083 -5.918 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.710 -8.010 -7.823 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.031 -8.079 -7.324 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.800 -10.159 -8.360 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -9.207 -9.291 -8.049 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.757 -10.622 -9.073 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.514 -11.864 -9.674 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.240 -12.072 -9.989 1.00 0.00 H new ATOM 665 N LEU A 45 -7.731 -7.038 -1.458 1.00 0.00 N ATOM 666 CA LEU A 45 -7.086 -6.625 -0.217 1.00 0.00 C ATOM 667 C LEU A 45 -7.589 -7.453 0.961 1.00 0.00 C ATOM 668 O LEU A 45 -8.444 -8.324 0.800 1.00 0.00 O ATOM 669 CB LEU A 45 -7.340 -5.139 0.042 1.00 0.00 C ATOM 670 CG LEU A 45 -6.802 -4.172 -1.011 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.453 -2.805 -0.864 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.287 -4.056 -0.905 1.00 0.00 C ATOM 0 H LEU A 45 -8.750 -6.990 -1.440 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.014 -6.791 -0.321 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.415 -4.985 0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.900 -4.878 1.004 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.049 -4.566 -1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.057 -2.130 -1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.531 -2.900 -0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.238 -2.404 0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.921 -3.363 -1.663 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.019 -3.686 0.085 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.835 -5.036 -1.061 1.00 0.00 H new ATOM 684 N SER A 46 -7.055 -7.173 2.145 1.00 0.00 N ATOM 685 CA SER A 46 -7.450 -7.892 3.351 1.00 0.00 C ATOM 686 C SER A 46 -8.598 -7.179 4.058 1.00 0.00 C ATOM 687 O SER A 46 -8.674 -5.950 4.060 1.00 0.00 O ATOM 688 CB SER A 46 -6.258 -8.032 4.300 1.00 0.00 C ATOM 689 OG SER A 46 -5.094 -8.439 3.602 1.00 0.00 O ATOM 0 H SER A 46 -6.348 -6.454 2.295 1.00 0.00 H new ATOM 0 HA SER A 46 -7.790 -8.885 3.057 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.073 -7.081 4.798 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.492 -8.759 5.078 1.00 0.00 H new ATOM 0 HG SER A 46 -4.347 -8.519 4.231 1.00 0.00 H new ATOM 695 N THR A 47 -9.491 -7.960 4.659 1.00 0.00 N ATOM 696 CA THR A 47 -10.636 -7.405 5.370 1.00 0.00 C ATOM 697 C THR A 47 -10.237 -6.179 6.183 1.00 0.00 C ATOM 698 O THR A 47 -11.014 -5.234 6.319 1.00 0.00 O ATOM 699 CB THR A 47 -11.272 -8.446 6.309 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.147 -9.756 5.746 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.741 -8.131 6.550 1.00 0.00 C ATOM 0 H THR A 47 -9.443 -8.979 4.667 1.00 0.00 H new ATOM 0 HA THR A 47 -11.366 -7.114 4.615 1.00 0.00 H new ATOM 0 HB THR A 47 -10.747 -8.410 7.263 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.553 -10.412 6.351 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.169 -8.880 7.216 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.832 -7.145 7.006 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.276 -8.142 5.600 1.00 0.00 H new ATOM 709 N GLN A 48 -9.022 -6.202 6.723 1.00 0.00 N ATOM 710 CA GLN A 48 -8.521 -5.091 7.523 1.00 0.00 C ATOM 711 C GLN A 48 -8.163 -3.902 6.639 1.00 0.00 C ATOM 712 O GLN A 48 -8.339 -2.749 7.033 1.00 0.00 O ATOM 713 CB GLN A 48 -7.298 -5.529 8.331 1.00 0.00 C ATOM 714 CG GLN A 48 -6.827 -4.486 9.333 1.00 0.00 C ATOM 715 CD GLN A 48 -7.667 -4.469 10.596 1.00 0.00 C ATOM 716 OE1 GLN A 48 -7.738 -5.461 11.321 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.309 -3.337 10.863 1.00 0.00 N ATOM 0 H GLN A 48 -8.367 -6.977 6.621 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.310 -4.784 8.209 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.535 -6.451 8.862 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.482 -5.757 7.645 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.787 -4.683 9.595 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.857 -3.501 8.868 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.221 -2.540 10.233 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.890 -3.265 11.698 1.00 0.00 H new ATOM 726 N GLN A 49 -7.657 -4.189 5.444 1.00 0.00 N ATOM 727 CA GLN A 49 -7.272 -3.143 4.505 1.00 0.00 C ATOM 728 C GLN A 49 -8.455 -2.232 4.191 1.00 0.00 C ATOM 729 O GLN A 49 -8.356 -1.010 4.301 1.00 0.00 O ATOM 730 CB GLN A 49 -6.731 -3.759 3.215 1.00 0.00 C ATOM 731 CG GLN A 49 -5.350 -4.377 3.367 1.00 0.00 C ATOM 732 CD GLN A 49 -4.290 -3.355 3.726 1.00 0.00 C ATOM 733 OE1 GLN A 49 -4.147 -2.973 4.887 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.537 -2.908 2.727 1.00 0.00 N ATOM 0 H GLN A 49 -7.504 -5.138 5.103 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.488 -2.544 4.969 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.426 -4.524 2.868 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.693 -2.990 2.443 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.383 -5.147 4.138 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.073 -4.871 2.436 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.690 -3.252 1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.805 -2.221 2.908 1.00 0.00 H new ATOM 743 N VAL A 50 -9.572 -2.835 3.798 1.00 0.00 N ATOM 744 CA VAL A 50 -10.773 -2.079 3.468 1.00 0.00 C ATOM 745 C VAL A 50 -11.257 -1.266 4.664 1.00 0.00 C ATOM 746 O VAL A 50 -11.647 -0.106 4.523 1.00 0.00 O ATOM 747 CB VAL A 50 -11.910 -3.006 2.999 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.190 -2.215 2.781 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.506 -3.744 1.731 1.00 0.00 C ATOM 0 H VAL A 50 -9.670 -3.846 3.700 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.507 -1.403 2.655 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.098 -3.745 3.778 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.981 -2.887 2.450 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.486 -1.738 3.715 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -13.021 -1.452 2.021 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.321 -4.395 1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.290 -3.022 0.943 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.618 -4.344 1.927 1.00 0.00 H new ATOM 759 N LEU A 51 -11.227 -1.881 5.841 1.00 0.00 N ATOM 760 CA LEU A 51 -11.663 -1.215 7.063 1.00 0.00 C ATOM 761 C LEU A 51 -10.871 0.068 7.295 1.00 0.00 C ATOM 762 O LEU A 51 -11.434 1.101 7.661 1.00 0.00 O ATOM 763 CB LEU A 51 -11.502 -2.150 8.263 1.00 0.00 C ATOM 764 CG LEU A 51 -12.685 -3.074 8.556 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.262 -4.203 9.483 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.838 -2.288 9.161 1.00 0.00 C ATOM 0 H LEU A 51 -10.905 -2.840 5.975 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.716 -0.956 6.951 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.617 -2.765 8.103 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.312 -1.543 9.148 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.023 -3.510 7.616 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.116 -4.851 9.681 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.468 -4.783 9.012 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.898 -3.786 10.422 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.671 -2.961 9.363 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.513 -1.824 10.092 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.158 -1.515 8.462 1.00 0.00 H new ATOM 778 N ASP A 52 -9.562 -0.003 7.077 1.00 0.00 N ATOM 779 CA ASP A 52 -8.693 1.154 7.259 1.00 0.00 C ATOM 780 C ASP A 52 -8.878 2.156 6.125 1.00 0.00 C ATOM 781 O ASP A 52 -8.777 3.366 6.331 1.00 0.00 O ATOM 782 CB ASP A 52 -7.230 0.712 7.332 1.00 0.00 C ATOM 783 CG ASP A 52 -6.374 1.675 8.131 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.297 2.860 7.746 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.781 1.243 9.142 1.00 0.00 O ATOM 0 H ASP A 52 -9.080 -0.849 6.774 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.966 1.639 8.196 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.175 -0.279 7.783 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.829 0.625 6.322 1.00 0.00 H new ATOM 790 N TRP A 53 -9.148 1.646 4.930 1.00 0.00 N ATOM 791 CA TRP A 53 -9.347 2.499 3.763 1.00 0.00 C ATOM 792 C TRP A 53 -10.475 3.495 4.002 1.00 0.00 C ATOM 793 O TRP A 53 -10.271 4.707 3.930 1.00 0.00 O ATOM 794 CB TRP A 53 -9.655 1.646 2.530 1.00 0.00 C ATOM 795 CG TRP A 53 -9.240 2.291 1.242 1.00 0.00 C ATOM 796 CD1 TRP A 53 -8.049 2.131 0.593 1.00 0.00 C ATOM 797 CD2 TRP A 53 -10.013 3.200 0.451 1.00 0.00 C ATOM 798 NE1 TRP A 53 -8.035 2.886 -0.556 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.229 3.551 -0.666 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.291 3.751 0.576 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.682 4.426 -1.649 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.739 4.621 -0.400 1.00 0.00 C ATOM 803 CH2 TRP A 53 -10.938 4.950 -1.501 1.00 0.00 C ATOM 0 H TRP A 53 -9.234 0.647 4.743 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.427 3.057 3.590 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -9.149 0.685 2.626 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.725 1.441 2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.238 1.504 0.932 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.262 2.942 -1.219 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.917 3.502 1.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.065 4.682 -2.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.724 5.055 -0.312 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.319 5.631 -2.248 1.00 0.00 H new ATOM 814 N PHE A 54 -11.666 2.978 4.287 1.00 0.00 N ATOM 815 CA PHE A 54 -12.827 3.825 4.536 1.00 0.00 C ATOM 816 C PHE A 54 -12.626 4.667 5.793 1.00 0.00 C ATOM 817 O PHE A 54 -12.809 5.884 5.771 1.00 0.00 O ATOM 818 CB PHE A 54 -14.087 2.968 4.679 1.00 0.00 C ATOM 819 CG PHE A 54 -14.600 2.433 3.372 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.990 1.346 2.766 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.690 3.018 2.750 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.460 0.851 1.564 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.164 2.527 1.548 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.548 1.443 0.953 1.00 0.00 C ATOM 0 H PHE A 54 -11.852 1.977 4.351 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.946 4.496 3.685 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.875 2.133 5.346 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.869 3.562 5.151 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -13.138 0.880 3.238 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.175 3.867 3.209 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.977 0.002 1.103 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.016 2.991 1.074 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.916 1.060 0.013 1.00 0.00 H new ATOM 834 N ASP A 55 -12.250 4.010 6.884 1.00 0.00 N ATOM 835 CA ASP A 55 -12.023 4.698 8.150 1.00 0.00 C ATOM 836 C ASP A 55 -11.146 5.931 7.950 1.00 0.00 C ATOM 837 O ASP A 55 -11.414 6.993 8.510 1.00 0.00 O ATOM 838 CB ASP A 55 -11.372 3.752 9.159 1.00 0.00 C ATOM 839 CG ASP A 55 -11.525 4.235 10.588 1.00 0.00 C ATOM 840 OD1 ASP A 55 -12.665 4.227 11.097 1.00 0.00 O ATOM 841 OD2 ASP A 55 -10.505 4.621 11.196 1.00 0.00 O ATOM 0 H ASP A 55 -12.096 3.002 6.918 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.989 5.021 8.538 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.817 2.762 9.064 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.312 3.649 8.925 1.00 0.00 H new ATOM 846 N SER A 56 -10.097 5.780 7.148 1.00 0.00 N ATOM 847 CA SER A 56 -9.178 6.879 6.877 1.00 0.00 C ATOM 848 C SER A 56 -9.852 7.956 6.032 1.00 0.00 C ATOM 849 O SER A 56 -9.587 9.147 6.198 1.00 0.00 O ATOM 850 CB SER A 56 -7.928 6.362 6.161 1.00 0.00 C ATOM 851 OG SER A 56 -6.972 7.395 5.996 1.00 0.00 O ATOM 0 H SER A 56 -9.862 4.907 6.675 1.00 0.00 H new ATOM 0 HA SER A 56 -8.887 7.319 7.831 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.490 5.544 6.733 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.204 5.958 5.187 1.00 0.00 H new ATOM 0 HG SER A 56 -6.182 7.040 5.538 1.00 0.00 H new