USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 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 166:sc= -2.33! USER MOD Single : A 28 HIS :FLIP no HE2:sc= 0.117 F(o=-2.9,f=0.12) USER MOD Single : A 29 GLN :FLIP amide:sc= -2.83 F(o=-4.1!,f=-2.8) USER MOD Single : A 30 GLN : amide:sc= -0.868! C(o=-0.87!,f=-3!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0387 X(o=-0.039,f=-0.039) USER MOD Single : A 40 SER OG : rot -95:sc= 0.242 USER MOD Single : A 41 GLN : amide:sc= -0.128 K(o=-0.13,f=-0.89) USER MOD Single : A 43 SER OG : rot 107:sc= 0.227 USER MOD Single : A 46 SER OG : rot 180:sc= -0.221 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0578 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 49 GLN : amide:sc= -0.16 X(o=-0.16,f=-0.16) USER MOD Single : A 56 SER OG : rot 81:sc= 0.666 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.056 -4.156 -6.379 1.00 0.00 N ATOM 189 CA PRO A 16 -4.485 -4.222 -6.061 1.00 0.00 C ATOM 190 C PRO A 16 -5.291 -3.146 -6.781 1.00 0.00 C ATOM 191 O PRO A 16 -4.729 -2.292 -7.467 1.00 0.00 O ATOM 192 CB PRO A 16 -4.522 -3.995 -4.548 1.00 0.00 C ATOM 193 CG PRO A 16 -3.283 -3.223 -4.250 1.00 0.00 C ATOM 194 CD PRO A 16 -2.250 -3.703 -5.233 1.00 0.00 C ATOM 0 HA PRO A 16 -4.929 -5.166 -6.376 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.414 -3.442 -4.252 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.539 -4.941 -4.006 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.455 -2.152 -4.357 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.955 -3.393 -3.225 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.562 -2.906 -5.515 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.648 -4.512 -4.820 1.00 0.00 H new ATOM 202 N ASP A 17 -6.608 -3.194 -6.621 1.00 0.00 N ATOM 203 CA ASP A 17 -7.491 -2.222 -7.254 1.00 0.00 C ATOM 204 C ASP A 17 -8.242 -1.406 -6.208 1.00 0.00 C ATOM 205 O ASP A 17 -9.054 -1.943 -5.454 1.00 0.00 O ATOM 206 CB ASP A 17 -8.485 -2.930 -8.178 1.00 0.00 C ATOM 207 CG ASP A 17 -9.187 -1.969 -9.118 1.00 0.00 C ATOM 208 OD1 ASP A 17 -8.734 -0.812 -9.230 1.00 0.00 O ATOM 209 OD2 ASP A 17 -10.191 -2.376 -9.741 1.00 0.00 O ATOM 0 H ASP A 17 -7.088 -3.896 -6.058 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.877 -1.542 -7.845 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.959 -3.686 -8.762 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.228 -3.452 -7.576 1.00 0.00 H new ATOM 214 N ILE A 18 -7.965 -0.107 -6.166 1.00 0.00 N ATOM 215 CA ILE A 18 -8.615 0.782 -5.211 1.00 0.00 C ATOM 216 C ILE A 18 -9.887 1.384 -5.798 1.00 0.00 C ATOM 217 O ILE A 18 -10.701 1.960 -5.078 1.00 0.00 O ATOM 218 CB ILE A 18 -7.676 1.922 -4.775 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.228 1.429 -4.726 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.100 2.468 -3.420 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.044 0.174 -3.903 1.00 0.00 C ATOM 0 H ILE A 18 -7.295 0.353 -6.782 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.870 0.178 -4.340 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.742 2.727 -5.507 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.882 1.241 -5.742 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.598 2.218 -4.316 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.427 3.273 -3.125 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.118 2.852 -3.485 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.059 1.671 -2.678 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -4.994 -0.117 -3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.358 0.363 -2.877 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.647 -0.630 -4.325 1.00 0.00 H new ATOM 233 N GLN A 19 -10.052 1.243 -7.110 1.00 0.00 N ATOM 234 CA GLN A 19 -11.226 1.771 -7.793 1.00 0.00 C ATOM 235 C GLN A 19 -12.509 1.268 -7.139 1.00 0.00 C ATOM 236 O GLN A 19 -13.447 2.026 -6.891 1.00 0.00 O ATOM 237 CB GLN A 19 -11.204 1.377 -9.270 1.00 0.00 C ATOM 238 CG GLN A 19 -10.554 2.417 -10.169 1.00 0.00 C ATOM 239 CD GLN A 19 -10.897 2.219 -11.632 1.00 0.00 C ATOM 240 OE1 GLN A 19 -10.770 1.119 -12.169 1.00 0.00 O ATOM 241 NE2 GLN A 19 -11.336 3.289 -12.286 1.00 0.00 N ATOM 0 H GLN A 19 -9.387 0.768 -7.720 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.202 2.858 -7.714 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.671 0.432 -9.377 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.226 1.206 -9.607 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.872 3.412 -9.857 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.472 2.374 -10.044 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.426 4.182 -11.801 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.583 3.218 -13.273 1.00 0.00 H new ATOM 250 N PRO A 20 -12.553 -0.042 -6.852 1.00 0.00 N ATOM 251 CA PRO A 20 -13.716 -0.675 -6.223 1.00 0.00 C ATOM 252 C PRO A 20 -14.212 0.101 -5.008 1.00 0.00 C ATOM 253 O PRO A 20 -15.416 0.296 -4.833 1.00 0.00 O ATOM 254 CB PRO A 20 -13.186 -2.048 -5.801 1.00 0.00 C ATOM 255 CG PRO A 20 -12.065 -2.326 -6.742 1.00 0.00 C ATOM 256 CD PRO A 20 -11.472 -1.004 -7.120 1.00 0.00 C ATOM 0 HA PRO A 20 -14.570 -0.721 -6.898 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -12.842 -2.039 -4.767 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -13.961 -2.811 -5.872 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.317 -2.964 -6.272 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.425 -2.854 -7.625 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.583 -0.781 -6.529 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.171 -0.986 -8.168 1.00 0.00 H new ATOM 264 N LEU A 21 -13.279 0.541 -4.171 1.00 0.00 N ATOM 265 CA LEU A 21 -13.622 1.297 -2.972 1.00 0.00 C ATOM 266 C LEU A 21 -13.861 2.767 -3.304 1.00 0.00 C ATOM 267 O LEU A 21 -14.737 3.409 -2.727 1.00 0.00 O ATOM 268 CB LEU A 21 -12.509 1.172 -1.931 1.00 0.00 C ATOM 269 CG LEU A 21 -11.923 -0.228 -1.739 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.480 -0.143 -1.266 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.763 -1.026 -0.752 1.00 0.00 C ATOM 0 H LEU A 21 -12.279 0.387 -4.301 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.543 0.882 -2.562 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.700 1.847 -2.210 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.896 1.517 -0.972 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.939 -0.743 -2.700 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.080 -1.149 -1.135 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.885 0.390 -2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.439 0.390 -0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.332 -2.019 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.779 -0.514 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.781 -1.117 -1.131 1.00 0.00 H new ATOM 283 N GLU A 22 -13.075 3.292 -4.239 1.00 0.00 N ATOM 284 CA GLU A 22 -13.203 4.686 -4.648 1.00 0.00 C ATOM 285 C GLU A 22 -14.625 4.988 -5.113 1.00 0.00 C ATOM 286 O GLU A 22 -15.229 5.975 -4.694 1.00 0.00 O ATOM 287 CB GLU A 22 -12.210 5.005 -5.767 1.00 0.00 C ATOM 288 CG GLU A 22 -10.769 5.103 -5.294 1.00 0.00 C ATOM 289 CD GLU A 22 -9.939 6.044 -6.145 1.00 0.00 C ATOM 290 OE1 GLU A 22 -10.325 6.294 -7.305 1.00 0.00 O ATOM 291 OE2 GLU A 22 -8.901 6.533 -5.648 1.00 0.00 O ATOM 0 H GLU A 22 -12.344 2.774 -4.727 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.981 5.313 -3.785 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -12.280 4.234 -6.534 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.494 5.947 -6.236 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.753 5.445 -4.259 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.317 4.111 -5.309 1.00 0.00 H new ATOM 298 N ARG A 23 -15.152 4.132 -5.982 1.00 0.00 N ATOM 299 CA ARG A 23 -16.501 4.308 -6.506 1.00 0.00 C ATOM 300 C ARG A 23 -17.542 4.060 -5.418 1.00 0.00 C ATOM 301 O ARG A 23 -18.431 4.882 -5.197 1.00 0.00 O ATOM 302 CB ARG A 23 -16.741 3.362 -7.683 1.00 0.00 C ATOM 303 CG ARG A 23 -16.261 3.913 -9.016 1.00 0.00 C ATOM 304 CD ARG A 23 -17.184 5.007 -9.531 1.00 0.00 C ATOM 305 NE ARG A 23 -18.327 4.461 -10.257 1.00 0.00 N ATOM 306 CZ ARG A 23 -18.237 3.898 -11.457 1.00 0.00 C ATOM 307 NH1 ARG A 23 -17.060 3.807 -12.062 1.00 0.00 N ATOM 308 NH2 ARG A 23 -19.322 3.425 -12.054 1.00 0.00 N ATOM 0 H ARG A 23 -14.665 3.309 -6.338 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.599 5.337 -6.851 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.235 2.417 -7.487 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.807 3.145 -7.752 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.252 4.309 -8.905 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -16.208 3.106 -9.747 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.540 5.606 -8.693 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -16.624 5.675 -10.185 1.00 0.00 H new ATOM 0 HE ARG A 23 -19.246 4.515 -9.818 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -16.223 4.169 -11.606 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.992 3.375 -12.983 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -20.229 3.493 -11.592 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -19.250 2.993 -12.975 1.00 0.00 H new ATOM 322 N TYR A 24 -17.427 2.921 -4.745 1.00 0.00 N ATOM 323 CA TYR A 24 -18.359 2.562 -3.683 1.00 0.00 C ATOM 324 C TYR A 24 -18.486 3.692 -2.665 1.00 0.00 C ATOM 325 O TYR A 24 -19.560 3.924 -2.111 1.00 0.00 O ATOM 326 CB TYR A 24 -17.902 1.281 -2.985 1.00 0.00 C ATOM 327 CG TYR A 24 -18.918 0.725 -2.013 1.00 0.00 C ATOM 328 CD1 TYR A 24 -18.954 1.155 -0.693 1.00 0.00 C ATOM 329 CD2 TYR A 24 -19.843 -0.231 -2.415 1.00 0.00 C ATOM 330 CE1 TYR A 24 -19.880 0.651 0.199 1.00 0.00 C ATOM 331 CE2 TYR A 24 -20.774 -0.740 -1.530 1.00 0.00 C ATOM 332 CZ TYR A 24 -20.788 -0.297 -0.224 1.00 0.00 C ATOM 333 OH TYR A 24 -21.713 -0.803 0.660 1.00 0.00 O ATOM 0 H TYR A 24 -16.697 2.230 -4.916 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.336 2.392 -4.135 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.682 0.525 -3.739 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -16.972 1.480 -2.452 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -18.245 1.897 -0.358 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -19.834 -0.582 -3.436 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -19.893 0.997 1.222 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -21.487 -1.481 -1.859 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.411 -1.282 0.165 1.00 0.00 H new ATOM 343 N TRP A 25 -17.383 4.390 -2.427 1.00 0.00 N ATOM 344 CA TRP A 25 -17.369 5.497 -1.477 1.00 0.00 C ATOM 345 C TRP A 25 -18.135 6.695 -2.025 1.00 0.00 C ATOM 346 O TRP A 25 -19.013 7.241 -1.356 1.00 0.00 O ATOM 347 CB TRP A 25 -15.930 5.901 -1.154 1.00 0.00 C ATOM 348 CG TRP A 25 -15.835 7.023 -0.164 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.393 8.293 -0.404 1.00 0.00 C ATOM 350 CD2 TRP A 25 -16.190 6.975 1.222 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.451 9.037 0.749 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.938 8.252 1.761 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.698 5.979 2.061 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -16.176 8.556 3.098 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.932 6.282 3.388 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.673 7.561 3.896 1.00 0.00 C ATOM 0 H TRP A 25 -16.486 4.210 -2.878 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.859 5.164 -0.562 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.396 5.035 -0.763 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.428 6.196 -2.075 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -15.048 8.658 -1.360 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -15.176 10.015 0.838 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.904 4.990 1.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.976 9.541 3.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -17.322 5.519 4.046 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.869 7.766 4.938 1.00 0.00 H new ATOM 367 N ALA A 26 -17.799 7.099 -3.245 1.00 0.00 N ATOM 368 CA ALA A 26 -18.458 8.232 -3.884 1.00 0.00 C ATOM 369 C ALA A 26 -19.904 7.899 -4.236 1.00 0.00 C ATOM 370 O ALA A 26 -20.721 8.792 -4.455 1.00 0.00 O ATOM 371 CB ALA A 26 -17.693 8.654 -5.129 1.00 0.00 C ATOM 0 H ALA A 26 -17.074 6.659 -3.811 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.466 9.062 -3.177 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -18.196 9.501 -5.596 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.679 8.942 -4.853 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.655 7.822 -5.832 1.00 0.00 H new ATOM 377 N ALA A 27 -20.211 6.607 -4.291 1.00 0.00 N ATOM 378 CA ALA A 27 -21.559 6.156 -4.617 1.00 0.00 C ATOM 379 C ALA A 27 -22.411 6.021 -3.358 1.00 0.00 C ATOM 380 O ALA A 27 -23.464 6.649 -3.239 1.00 0.00 O ATOM 381 CB ALA A 27 -21.507 4.832 -5.365 1.00 0.00 C ATOM 0 H ALA A 27 -19.545 5.855 -4.114 1.00 0.00 H new ATOM 0 HA ALA A 27 -22.021 6.905 -5.260 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.520 4.508 -5.602 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.941 4.958 -6.288 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -21.022 4.081 -4.742 1.00 0.00 H new ATOM 387 N HIS A 28 -21.950 5.198 -2.423 1.00 0.00 N ATOM 388 CA HIS A 28 -22.671 4.980 -1.174 1.00 0.00 C ATOM 389 C HIS A 28 -22.186 5.941 -0.092 1.00 0.00 C ATOM 390 O HIS A 28 -22.989 6.550 0.614 1.00 0.00 O ATOM 391 CB HIS A 28 -22.496 3.536 -0.704 1.00 0.00 C ATOM 392 CG HIS A 28 -23.158 2.531 -1.596 1.00 0.00 C ATOM 393 ND1 HIS A 28 -22.630 1.584 -2.406 1.00 0.00 N flip ATOM 394 CD2 HIS A 28 -24.526 2.427 -1.728 1.00 0.00 C flip ATOM 395 CE1 HIS A 28 -23.680 0.930 -3.005 1.00 0.00 C flip ATOM 396 NE2 HIS A 28 -24.813 1.458 -2.578 1.00 0.00 N flip ATOM 0 H HIS A 28 -21.081 4.671 -2.506 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.729 5.169 -1.357 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.432 3.309 -0.642 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -22.902 3.439 0.303 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -21.638 1.392 -2.546 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -25.251 3.042 -1.216 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -23.593 0.117 -3.710 1.00 0.00 H new ATOM 405 N GLN A 29 -20.868 6.071 0.030 1.00 0.00 N ATOM 406 CA GLN A 29 -20.279 6.957 1.025 1.00 0.00 C ATOM 407 C GLN A 29 -20.505 6.420 2.436 1.00 0.00 C ATOM 408 O GLN A 29 -20.773 7.181 3.364 1.00 0.00 O ATOM 409 CB GLN A 29 -20.868 8.364 0.902 1.00 0.00 C ATOM 410 CG GLN A 29 -19.916 9.463 1.343 1.00 0.00 C ATOM 411 CD GLN A 29 -19.057 9.981 0.206 1.00 0.00 C ATOM 412 OE1 GLN A 29 -17.980 9.264 -0.096 1.00 0.00 O flip ATOM 413 NE2 GLN A 29 -19.356 11.013 -0.393 1.00 0.00 N flip ATOM 0 H GLN A 29 -20.190 5.574 -0.548 1.00 0.00 H new ATOM 0 HA GLN A 29 -19.206 7.003 0.841 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -21.156 8.539 -0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -21.778 8.421 1.500 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -20.490 10.288 1.765 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -19.272 9.084 2.137 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -20.193 11.533 -0.128 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -18.767 11.349 -1.155 1.00 0.00 H new ATOM 422 N GLN A 30 -20.396 5.104 2.586 1.00 0.00 N ATOM 423 CA GLN A 30 -20.591 4.465 3.882 1.00 0.00 C ATOM 424 C GLN A 30 -20.203 2.992 3.827 1.00 0.00 C ATOM 425 O GLN A 30 -20.758 2.221 3.043 1.00 0.00 O ATOM 426 CB GLN A 30 -22.047 4.605 4.330 1.00 0.00 C ATOM 427 CG GLN A 30 -23.047 4.058 3.324 1.00 0.00 C ATOM 428 CD GLN A 30 -24.483 4.362 3.705 1.00 0.00 C ATOM 429 OE1 GLN A 30 -24.847 4.321 4.881 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.307 4.668 2.712 1.00 0.00 N ATOM 0 H GLN A 30 -20.174 4.460 1.827 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.946 4.965 4.605 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.178 4.086 5.279 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.264 5.658 4.510 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.838 4.482 2.342 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -22.918 2.979 3.239 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.963 4.690 1.752 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.285 4.881 2.908 1.00 0.00 H new ATOM 439 N LEU A 31 -19.245 2.605 4.663 1.00 0.00 N ATOM 440 CA LEU A 31 -18.782 1.222 4.709 1.00 0.00 C ATOM 441 C LEU A 31 -19.767 0.343 5.472 1.00 0.00 C ATOM 442 O LEU A 31 -20.380 0.781 6.447 1.00 0.00 O ATOM 443 CB LEU A 31 -17.401 1.148 5.365 1.00 0.00 C ATOM 444 CG LEU A 31 -16.721 -0.221 5.345 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.506 -0.690 3.915 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.399 -0.171 6.096 1.00 0.00 C ATOM 0 H LEU A 31 -18.774 3.229 5.318 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.712 0.854 3.685 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -16.746 1.864 4.868 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.496 1.469 6.402 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.374 -0.936 5.846 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.021 -1.666 3.921 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.468 -0.766 3.409 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.875 0.026 3.388 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.929 -1.154 6.071 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.740 0.558 5.624 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -15.579 0.119 7.131 1.00 0.00 H new ATOM 458 N ARG A 32 -19.913 -0.899 5.024 1.00 0.00 N ATOM 459 CA ARG A 32 -20.823 -1.841 5.664 1.00 0.00 C ATOM 460 C ARG A 32 -20.217 -3.240 5.708 1.00 0.00 C ATOM 461 O ARG A 32 -19.713 -3.740 4.702 1.00 0.00 O ATOM 462 CB ARG A 32 -22.160 -1.876 4.922 1.00 0.00 C ATOM 463 CG ARG A 32 -22.753 -0.499 4.668 1.00 0.00 C ATOM 464 CD ARG A 32 -24.219 -0.589 4.274 1.00 0.00 C ATOM 465 NE ARG A 32 -24.871 0.718 4.293 1.00 0.00 N ATOM 466 CZ ARG A 32 -26.182 0.887 4.162 1.00 0.00 C ATOM 467 NH1 ARG A 32 -26.977 -0.162 4.004 1.00 0.00 N ATOM 468 NH2 ARG A 32 -26.701 2.109 4.188 1.00 0.00 N ATOM 0 H ARG A 32 -19.412 -1.277 4.220 1.00 0.00 H new ATOM 0 HA ARG A 32 -20.991 -1.505 6.687 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.023 -2.385 3.968 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -22.871 -2.467 5.499 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -22.653 0.113 5.565 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.192 -0.000 3.877 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -24.301 -1.021 3.276 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.737 -1.263 4.956 1.00 0.00 H new ATOM 0 HE ARG A 32 -24.288 1.546 4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -26.582 -1.102 3.983 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -27.983 -0.029 3.904 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -26.093 2.919 4.309 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -27.708 2.238 4.087 1.00 0.00 H new ATOM 482 N GLU A 33 -20.267 -3.865 6.879 1.00 0.00 N ATOM 483 CA GLU A 33 -19.721 -5.206 7.054 1.00 0.00 C ATOM 484 C GLU A 33 -20.095 -6.103 5.877 1.00 0.00 C ATOM 485 O GLU A 33 -19.382 -7.054 5.554 1.00 0.00 O ATOM 486 CB GLU A 33 -20.226 -5.822 8.359 1.00 0.00 C ATOM 487 CG GLU A 33 -21.590 -5.306 8.788 1.00 0.00 C ATOM 488 CD GLU A 33 -22.396 -6.346 9.543 1.00 0.00 C ATOM 489 OE1 GLU A 33 -22.270 -7.545 9.220 1.00 0.00 O ATOM 490 OE2 GLU A 33 -23.154 -5.957 10.457 1.00 0.00 O ATOM 0 H GLU A 33 -20.680 -3.465 7.721 1.00 0.00 H new ATOM 0 HA GLU A 33 -18.635 -5.125 7.097 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -20.276 -6.905 8.244 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -19.504 -5.618 9.150 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -21.460 -4.426 9.417 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -22.148 -4.989 7.907 1.00 0.00 H new ATOM 497 N THR A 34 -21.220 -5.794 5.239 1.00 0.00 N ATOM 498 CA THR A 34 -21.691 -6.572 4.101 1.00 0.00 C ATOM 499 C THR A 34 -20.870 -6.272 2.852 1.00 0.00 C ATOM 500 O THR A 34 -20.485 -7.182 2.117 1.00 0.00 O ATOM 501 CB THR A 34 -23.176 -6.290 3.804 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.957 -6.479 4.990 1.00 0.00 O ATOM 503 CG2 THR A 34 -23.691 -7.204 2.702 1.00 0.00 C ATOM 0 H THR A 34 -21.822 -5.010 5.492 1.00 0.00 H new ATOM 0 HA THR A 34 -21.574 -7.623 4.366 1.00 0.00 H new ATOM 0 HB THR A 34 -23.267 -5.257 3.469 1.00 0.00 H new ATOM 0 HG1 THR A 34 -24.900 -6.296 4.794 1.00 0.00 H new ATOM 0 HG21 THR A 34 -24.742 -6.986 2.510 1.00 0.00 H new ATOM 0 HG22 THR A 34 -23.114 -7.038 1.792 1.00 0.00 H new ATOM 0 HG23 THR A 34 -23.587 -8.243 3.013 1.00 0.00 H new ATOM 511 N ASP A 35 -20.605 -4.991 2.618 1.00 0.00 N ATOM 512 CA ASP A 35 -19.827 -4.572 1.458 1.00 0.00 C ATOM 513 C ASP A 35 -18.339 -4.516 1.792 1.00 0.00 C ATOM 514 O ASP A 35 -17.503 -4.303 0.913 1.00 0.00 O ATOM 515 CB ASP A 35 -20.303 -3.203 0.966 1.00 0.00 C ATOM 516 CG ASP A 35 -21.472 -3.307 0.008 1.00 0.00 C ATOM 517 OD1 ASP A 35 -21.240 -3.617 -1.179 1.00 0.00 O ATOM 518 OD2 ASP A 35 -22.619 -3.079 0.444 1.00 0.00 O ATOM 0 H ASP A 35 -20.917 -4.226 3.216 1.00 0.00 H new ATOM 0 HA ASP A 35 -19.976 -5.307 0.667 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.592 -2.593 1.822 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.477 -2.690 0.473 1.00 0.00 H new ATOM 523 N ILE A 36 -18.017 -4.709 3.067 1.00 0.00 N ATOM 524 CA ILE A 36 -16.631 -4.682 3.517 1.00 0.00 C ATOM 525 C ILE A 36 -15.820 -5.799 2.867 1.00 0.00 C ATOM 526 O ILE A 36 -14.819 -5.560 2.193 1.00 0.00 O ATOM 527 CB ILE A 36 -16.533 -4.815 5.048 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.580 -3.434 5.705 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.258 -5.549 5.435 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.915 -3.479 7.180 1.00 0.00 C ATOM 0 H ILE A 36 -18.697 -4.886 3.806 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.221 -3.717 3.218 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.385 -5.395 5.403 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.615 -2.945 5.574 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.320 -2.821 5.191 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.203 -5.635 6.520 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.263 -6.545 4.992 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.394 -4.994 5.071 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.931 -2.465 7.581 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.894 -3.939 7.317 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -16.162 -4.065 7.706 1.00 0.00 H new ATOM 542 N PRO A 37 -16.263 -7.047 3.074 1.00 0.00 N ATOM 543 CA PRO A 37 -15.595 -8.227 2.515 1.00 0.00 C ATOM 544 C PRO A 37 -15.749 -8.317 1.000 1.00 0.00 C ATOM 545 O PRO A 37 -14.815 -8.697 0.295 1.00 0.00 O ATOM 546 CB PRO A 37 -16.310 -9.396 3.195 1.00 0.00 C ATOM 547 CG PRO A 37 -17.654 -8.862 3.553 1.00 0.00 C ATOM 548 CD PRO A 37 -17.451 -7.405 3.867 1.00 0.00 C ATOM 0 HA PRO A 37 -14.519 -8.207 2.691 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.390 -10.254 2.527 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -15.768 -9.731 4.080 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.357 -8.989 2.729 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.069 -9.392 4.411 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.318 -6.808 3.583 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.287 -7.243 4.932 1.00 0.00 H new ATOM 556 N GLN A 38 -16.932 -7.965 0.509 1.00 0.00 N ATOM 557 CA GLN A 38 -17.207 -8.007 -0.923 1.00 0.00 C ATOM 558 C GLN A 38 -16.249 -7.102 -1.688 1.00 0.00 C ATOM 559 O GLN A 38 -15.752 -7.466 -2.755 1.00 0.00 O ATOM 560 CB GLN A 38 -18.653 -7.590 -1.198 1.00 0.00 C ATOM 561 CG GLN A 38 -18.993 -7.515 -2.678 1.00 0.00 C ATOM 562 CD GLN A 38 -18.829 -8.846 -3.382 1.00 0.00 C ATOM 563 OE1 GLN A 38 -19.555 -9.802 -3.106 1.00 0.00 O ATOM 564 NE2 GLN A 38 -17.873 -8.918 -4.300 1.00 0.00 N ATOM 0 H GLN A 38 -17.715 -7.648 1.080 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.061 -9.031 -1.266 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.325 -8.299 -0.715 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -18.835 -6.617 -0.742 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -20.021 -7.171 -2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -18.353 -6.774 -3.157 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -17.294 -8.102 -4.498 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -17.718 -9.789 -4.807 1.00 0.00 H new ATOM 573 N LEU A 39 -15.993 -5.920 -1.137 1.00 0.00 N ATOM 574 CA LEU A 39 -15.094 -4.961 -1.769 1.00 0.00 C ATOM 575 C LEU A 39 -13.639 -5.394 -1.614 1.00 0.00 C ATOM 576 O LEU A 39 -12.835 -5.246 -2.535 1.00 0.00 O ATOM 577 CB LEU A 39 -15.290 -3.570 -1.161 1.00 0.00 C ATOM 578 CG LEU A 39 -16.546 -2.817 -1.602 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.792 -1.617 -0.701 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.424 -2.380 -3.054 1.00 0.00 C ATOM 0 H LEU A 39 -16.395 -5.603 -0.255 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.332 -4.924 -2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.312 -3.669 -0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.420 -2.961 -1.408 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.399 -3.490 -1.517 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.690 -1.093 -1.030 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -16.925 -1.955 0.327 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -15.938 -0.942 -0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.327 -1.846 -3.350 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.561 -1.724 -3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.297 -3.257 -3.688 1.00 0.00 H new ATOM 592 N SER A 40 -13.309 -5.933 -0.446 1.00 0.00 N ATOM 593 CA SER A 40 -11.951 -6.388 -0.169 1.00 0.00 C ATOM 594 C SER A 40 -11.496 -7.404 -1.212 1.00 0.00 C ATOM 595 O SER A 40 -10.332 -7.419 -1.612 1.00 0.00 O ATOM 596 CB SER A 40 -11.871 -7.004 1.229 1.00 0.00 C ATOM 597 OG SER A 40 -10.540 -6.996 1.715 1.00 0.00 O ATOM 0 H SER A 40 -13.963 -6.066 0.325 1.00 0.00 H new ATOM 0 HA SER A 40 -11.288 -5.524 -0.215 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.514 -6.449 1.912 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.245 -8.027 1.201 1.00 0.00 H new ATOM 0 HG SER A 40 -10.117 -7.859 1.525 1.00 0.00 H new ATOM 603 N GLN A 41 -12.423 -8.251 -1.648 1.00 0.00 N ATOM 604 CA GLN A 41 -12.117 -9.270 -2.644 1.00 0.00 C ATOM 605 C GLN A 41 -11.809 -8.637 -3.995 1.00 0.00 C ATOM 606 O GLN A 41 -10.978 -9.137 -4.753 1.00 0.00 O ATOM 607 CB GLN A 41 -13.285 -10.248 -2.779 1.00 0.00 C ATOM 608 CG GLN A 41 -13.211 -11.423 -1.817 1.00 0.00 C ATOM 609 CD GLN A 41 -12.054 -12.354 -2.120 1.00 0.00 C ATOM 610 OE1 GLN A 41 -11.613 -12.462 -3.265 1.00 0.00 O ATOM 611 NE2 GLN A 41 -11.555 -13.032 -1.093 1.00 0.00 N ATOM 0 H GLN A 41 -13.391 -8.251 -1.327 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.234 -9.814 -2.310 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.219 -9.711 -2.612 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.314 -10.627 -3.801 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.113 -11.048 -0.798 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -14.145 -11.984 -1.862 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -11.952 -12.911 -0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -10.775 -13.673 -1.236 1.00 0.00 H new ATOM 620 N ALA A 42 -12.487 -7.532 -4.294 1.00 0.00 N ATOM 621 CA ALA A 42 -12.284 -6.829 -5.554 1.00 0.00 C ATOM 622 C ALA A 42 -10.911 -6.168 -5.600 1.00 0.00 C ATOM 623 O ALA A 42 -10.161 -6.338 -6.562 1.00 0.00 O ATOM 624 CB ALA A 42 -13.378 -5.792 -5.761 1.00 0.00 C ATOM 0 H ALA A 42 -13.181 -7.106 -3.680 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.333 -7.560 -6.361 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.214 -5.274 -6.706 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.349 -6.287 -5.782 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.355 -5.071 -4.944 1.00 0.00 H new ATOM 630 N SER A 43 -10.587 -5.413 -4.555 1.00 0.00 N ATOM 631 CA SER A 43 -9.305 -4.723 -4.479 1.00 0.00 C ATOM 632 C SER A 43 -8.185 -5.695 -4.120 1.00 0.00 C ATOM 633 O SER A 43 -7.027 -5.301 -3.985 1.00 0.00 O ATOM 634 CB SER A 43 -9.369 -3.597 -3.445 1.00 0.00 C ATOM 635 OG SER A 43 -8.144 -2.886 -3.387 1.00 0.00 O ATOM 0 H SER A 43 -11.195 -5.264 -3.750 1.00 0.00 H new ATOM 0 HA SER A 43 -9.092 -4.296 -5.459 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.179 -2.912 -3.698 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.598 -4.013 -2.464 1.00 0.00 H new ATOM 0 HG SER A 43 -8.254 -2.009 -3.811 1.00 0.00 H new ATOM 641 N ARG A 44 -8.541 -6.966 -3.966 1.00 0.00 N ATOM 642 CA ARG A 44 -7.567 -7.995 -3.621 1.00 0.00 C ATOM 643 C ARG A 44 -6.875 -7.669 -2.301 1.00 0.00 C ATOM 644 O ARG A 44 -5.675 -7.897 -2.143 1.00 0.00 O ATOM 645 CB ARG A 44 -6.526 -8.134 -4.734 1.00 0.00 C ATOM 646 CG ARG A 44 -6.978 -9.022 -5.882 1.00 0.00 C ATOM 647 CD ARG A 44 -7.690 -8.219 -6.960 1.00 0.00 C ATOM 648 NE ARG A 44 -6.764 -7.723 -7.975 1.00 0.00 N ATOM 649 CZ ARG A 44 -7.154 -7.151 -9.108 1.00 0.00 C ATOM 650 NH1 ARG A 44 -8.445 -7.002 -9.370 1.00 0.00 N ATOM 651 NH2 ARG A 44 -6.251 -6.724 -9.981 1.00 0.00 N ATOM 0 H ARG A 44 -9.496 -7.308 -4.075 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.098 -8.940 -3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.288 -7.144 -5.123 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.607 -8.540 -4.312 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.115 -9.528 -6.314 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.645 -9.797 -5.504 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.448 -8.842 -7.435 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.210 -7.378 -6.501 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.763 -7.821 -7.804 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -9.142 -7.327 -8.700 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.741 -6.562 -10.241 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.257 -6.835 -9.782 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.551 -6.285 -10.851 1.00 0.00 H new ATOM 665 N LEU A 45 -7.639 -7.132 -1.356 1.00 0.00 N ATOM 666 CA LEU A 45 -7.100 -6.773 -0.048 1.00 0.00 C ATOM 667 C LEU A 45 -7.755 -7.596 1.055 1.00 0.00 C ATOM 668 O LEU A 45 -8.701 -8.345 0.807 1.00 0.00 O ATOM 669 CB LEU A 45 -7.309 -5.282 0.220 1.00 0.00 C ATOM 670 CG LEU A 45 -6.825 -4.328 -0.874 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.277 -2.907 -0.581 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.310 -4.392 -1.005 1.00 0.00 C ATOM 0 H LEU A 45 -8.633 -6.935 -1.471 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.032 -6.989 -0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.373 -5.108 0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.800 -5.026 1.149 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.265 -4.639 -1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.924 -2.243 -1.370 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.366 -2.873 -0.539 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.866 -2.585 0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.983 -3.707 -1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.851 -4.107 -0.058 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.010 -5.408 -1.263 1.00 0.00 H new ATOM 684 N SER A 46 -7.248 -7.451 2.275 1.00 0.00 N ATOM 685 CA SER A 46 -7.784 -8.182 3.418 1.00 0.00 C ATOM 686 C SER A 46 -8.946 -7.424 4.052 1.00 0.00 C ATOM 687 O SER A 46 -8.992 -6.194 4.020 1.00 0.00 O ATOM 688 CB SER A 46 -6.687 -8.420 4.457 1.00 0.00 C ATOM 689 OG SER A 46 -6.630 -7.356 5.392 1.00 0.00 O ATOM 0 H SER A 46 -6.467 -6.834 2.498 1.00 0.00 H new ATOM 0 HA SER A 46 -8.153 -9.144 3.062 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.874 -9.358 4.980 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.724 -8.521 3.957 1.00 0.00 H new ATOM 0 HG SER A 46 -5.922 -7.533 6.046 1.00 0.00 H new ATOM 695 N THR A 47 -9.884 -8.168 4.631 1.00 0.00 N ATOM 696 CA THR A 47 -11.047 -7.568 5.271 1.00 0.00 C ATOM 697 C THR A 47 -10.649 -6.365 6.119 1.00 0.00 C ATOM 698 O THR A 47 -11.401 -5.398 6.231 1.00 0.00 O ATOM 699 CB THR A 47 -11.785 -8.586 6.162 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.741 -9.885 5.561 1.00 0.00 O ATOM 701 CG2 THR A 47 -13.234 -8.170 6.372 1.00 0.00 C ATOM 0 H THR A 47 -9.860 -9.187 4.669 1.00 0.00 H new ATOM 0 HA THR A 47 -11.714 -7.242 4.473 1.00 0.00 H new ATOM 0 HB THR A 47 -11.287 -8.616 7.131 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.211 -10.527 6.134 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.735 -8.903 7.004 1.00 0.00 H new ATOM 0 HG22 THR A 47 -13.266 -7.193 6.855 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.740 -8.115 5.408 1.00 0.00 H new ATOM 709 N GLN A 48 -9.461 -6.433 6.712 1.00 0.00 N ATOM 710 CA GLN A 48 -8.964 -5.347 7.549 1.00 0.00 C ATOM 711 C GLN A 48 -8.469 -4.184 6.695 1.00 0.00 C ATOM 712 O GLN A 48 -8.619 -3.021 7.068 1.00 0.00 O ATOM 713 CB GLN A 48 -7.835 -5.848 8.451 1.00 0.00 C ATOM 714 CG GLN A 48 -7.191 -4.751 9.286 1.00 0.00 C ATOM 715 CD GLN A 48 -8.069 -4.301 10.437 1.00 0.00 C ATOM 716 OE1 GLN A 48 -8.597 -5.122 11.188 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.231 -2.991 10.581 1.00 0.00 N ATOM 0 H GLN A 48 -8.826 -7.227 6.629 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.787 -4.994 8.170 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -8.227 -6.617 9.117 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.070 -6.320 7.834 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.240 -5.110 9.679 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.970 -3.896 8.647 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.775 -2.347 9.935 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.812 -2.629 11.337 1.00 0.00 H new ATOM 726 N GLN A 49 -7.880 -4.506 5.548 1.00 0.00 N ATOM 727 CA GLN A 49 -7.363 -3.487 4.643 1.00 0.00 C ATOM 728 C GLN A 49 -8.452 -2.485 4.271 1.00 0.00 C ATOM 729 O GLN A 49 -8.261 -1.275 4.383 1.00 0.00 O ATOM 730 CB GLN A 49 -6.798 -4.137 3.378 1.00 0.00 C ATOM 731 CG GLN A 49 -5.442 -4.792 3.584 1.00 0.00 C ATOM 732 CD GLN A 49 -4.353 -3.789 3.912 1.00 0.00 C ATOM 733 OE1 GLN A 49 -3.837 -3.758 5.029 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.999 -2.961 2.936 1.00 0.00 N ATOM 0 H GLN A 49 -7.749 -5.464 5.224 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.564 -2.953 5.157 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.503 -4.886 3.019 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.712 -3.380 2.598 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.514 -5.521 4.391 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.167 -5.340 2.683 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.454 -3.022 2.025 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.272 -2.264 3.097 1.00 0.00 H new ATOM 743 N VAL A 50 -9.595 -2.999 3.828 1.00 0.00 N ATOM 744 CA VAL A 50 -10.715 -2.150 3.440 1.00 0.00 C ATOM 745 C VAL A 50 -11.203 -1.314 4.617 1.00 0.00 C ATOM 746 O VAL A 50 -11.544 -0.140 4.460 1.00 0.00 O ATOM 747 CB VAL A 50 -11.889 -2.985 2.895 1.00 0.00 C ATOM 748 CG1 VAL A 50 -13.133 -2.121 2.743 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.514 -3.633 1.571 1.00 0.00 C ATOM 0 H VAL A 50 -9.770 -3.999 3.729 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.354 -1.488 2.653 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.111 -3.778 3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.952 -2.727 2.357 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.412 -1.710 3.713 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.927 -1.306 2.050 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.356 -4.219 1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.264 -2.859 0.845 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.653 -4.286 1.716 1.00 0.00 H new ATOM 759 N LEU A 51 -11.235 -1.924 5.797 1.00 0.00 N ATOM 760 CA LEU A 51 -11.681 -1.235 7.003 1.00 0.00 C ATOM 761 C LEU A 51 -10.833 0.004 7.268 1.00 0.00 C ATOM 762 O LEU A 51 -11.347 1.046 7.676 1.00 0.00 O ATOM 763 CB LEU A 51 -11.617 -2.177 8.206 1.00 0.00 C ATOM 764 CG LEU A 51 -12.829 -3.088 8.411 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.472 -4.256 9.318 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.996 -2.300 8.987 1.00 0.00 C ATOM 0 H LEU A 51 -10.957 -2.894 5.944 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.713 -0.920 6.850 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.730 -2.803 8.105 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.483 -1.576 9.106 1.00 0.00 H new ATOM 0 HG LEU A 51 -13.128 -3.486 7.442 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.346 -4.893 9.452 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.667 -4.835 8.866 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.146 -3.878 10.287 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.850 -2.963 9.126 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.708 -1.873 9.947 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.268 -1.498 8.300 1.00 0.00 H new ATOM 778 N ASP A 52 -9.531 -0.115 7.030 1.00 0.00 N ATOM 779 CA ASP A 52 -8.611 0.997 7.240 1.00 0.00 C ATOM 780 C ASP A 52 -8.720 2.014 6.109 1.00 0.00 C ATOM 781 O ASP A 52 -8.513 3.210 6.315 1.00 0.00 O ATOM 782 CB ASP A 52 -7.173 0.484 7.344 1.00 0.00 C ATOM 783 CG ASP A 52 -6.296 1.387 8.190 1.00 0.00 C ATOM 784 OD1 ASP A 52 -5.814 2.411 7.661 1.00 0.00 O ATOM 785 OD2 ASP A 52 -6.093 1.070 9.381 1.00 0.00 O ATOM 0 H ASP A 52 -9.089 -0.970 6.692 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.882 1.489 8.174 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -7.178 -0.518 7.773 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.747 0.401 6.344 1.00 0.00 H new ATOM 790 N TRP A 53 -9.045 1.531 4.916 1.00 0.00 N ATOM 791 CA TRP A 53 -9.181 2.398 3.751 1.00 0.00 C ATOM 792 C TRP A 53 -10.292 3.420 3.961 1.00 0.00 C ATOM 793 O TRP A 53 -10.072 4.625 3.840 1.00 0.00 O ATOM 794 CB TRP A 53 -9.465 1.566 2.500 1.00 0.00 C ATOM 795 CG TRP A 53 -9.153 2.286 1.223 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.997 2.209 0.499 1.00 0.00 C ATOM 797 CD2 TRP A 53 -10.009 3.195 0.521 1.00 0.00 C ATOM 798 NE1 TRP A 53 -8.083 3.015 -0.610 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.306 3.630 -0.621 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.299 3.682 0.745 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.853 4.529 -1.532 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.840 4.575 -0.161 1.00 0.00 C ATOM 803 CH2 TRP A 53 -11.119 4.990 -1.288 1.00 0.00 C ATOM 0 H TRP A 53 -9.219 0.544 4.729 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.241 2.933 3.616 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -8.880 0.647 2.543 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.515 1.275 2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.142 1.604 0.760 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.353 3.136 -1.312 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.863 3.367 1.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -9.298 4.852 -2.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.836 4.959 0.003 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.571 5.687 -1.978 1.00 0.00 H new ATOM 814 N PHE A 54 -11.488 2.932 4.273 1.00 0.00 N ATOM 815 CA PHE A 54 -12.635 3.803 4.498 1.00 0.00 C ATOM 816 C PHE A 54 -12.406 4.701 5.711 1.00 0.00 C ATOM 817 O PHE A 54 -12.610 5.913 5.646 1.00 0.00 O ATOM 818 CB PHE A 54 -13.903 2.971 4.699 1.00 0.00 C ATOM 819 CG PHE A 54 -14.520 2.500 3.412 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.903 1.522 2.649 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.718 3.036 2.966 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.468 1.087 1.466 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.288 2.603 1.784 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.662 1.628 1.032 1.00 0.00 C ATOM 0 H PHE A 54 -11.688 1.937 4.376 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.758 4.434 3.618 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.666 2.105 5.317 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.634 3.564 5.248 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -12.969 1.095 2.983 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -16.211 3.800 3.548 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -13.976 0.324 0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -17.223 3.027 1.448 1.00 0.00 H new ATOM 0 HZ PHE A 54 -16.105 1.290 0.107 1.00 0.00 H new ATOM 834 N ASP A 55 -11.981 4.098 6.815 1.00 0.00 N ATOM 835 CA ASP A 55 -11.724 4.841 8.043 1.00 0.00 C ATOM 836 C ASP A 55 -10.848 6.059 7.766 1.00 0.00 C ATOM 837 O ASP A 55 -11.052 7.127 8.344 1.00 0.00 O ATOM 838 CB ASP A 55 -11.053 3.939 9.079 1.00 0.00 C ATOM 839 CG ASP A 55 -11.136 4.507 10.482 1.00 0.00 C ATOM 840 OD1 ASP A 55 -10.421 5.491 10.767 1.00 0.00 O ATOM 841 OD2 ASP A 55 -11.917 3.970 11.295 1.00 0.00 O ATOM 0 H ASP A 55 -11.807 3.095 6.885 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.680 5.185 8.438 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.524 2.956 9.060 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.007 3.797 8.809 1.00 0.00 H new ATOM 846 N SER A 56 -9.872 5.890 6.880 1.00 0.00 N ATOM 847 CA SER A 56 -8.962 6.975 6.531 1.00 0.00 C ATOM 848 C SER A 56 -9.682 8.051 5.725 1.00 0.00 C ATOM 849 O SER A 56 -9.398 9.241 5.863 1.00 0.00 O ATOM 850 CB SER A 56 -7.773 6.435 5.732 1.00 0.00 C ATOM 851 OG SER A 56 -6.939 5.626 6.544 1.00 0.00 O ATOM 0 H SER A 56 -9.691 5.013 6.391 1.00 0.00 H new ATOM 0 HA SER A 56 -8.598 7.421 7.456 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.135 5.854 4.884 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.196 7.266 5.326 1.00 0.00 H new ATOM 0 HG SER A 56 -7.322 4.727 6.613 1.00 0.00 H new