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 Set 1.1: A 24 TYR OH : rot 20:sc= -0.329 USER MOD Set 1.2: A 28 HIS : no HD1:sc= -1.96 X(o=-2.3,f=-2) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 30 GLN : amide:sc= -0.992 K(o=-0.99,f=0.65) USER MOD Single : A 34 THR OG1 : rot 74:sc= 0.312 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot -74:sc= 0.933 USER MOD Single : A 41 GLN : amide:sc= -0.505 K(o=-0.5,f=-4!) USER MOD Single : A 43 SER OG : rot -21:sc= -0.0233 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0562 USER MOD Single : A 48 GLN : amide:sc= -0.0564 X(o=-0.056,f=-0.056) USER MOD Single : A 49 GLN : amide:sc= -0.726 K(o=-0.73,f=-3!) USER MOD Single : A 56 SER OG : rot 76:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 188 N PRO A 16 -3.275 -4.666 -6.665 1.00 0.00 N ATOM 189 CA PRO A 16 -4.693 -4.627 -6.297 1.00 0.00 C ATOM 190 C PRO A 16 -5.449 -3.517 -7.020 1.00 0.00 C ATOM 191 O PRO A 16 -4.860 -2.736 -7.767 1.00 0.00 O ATOM 192 CB PRO A 16 -4.662 -4.359 -4.790 1.00 0.00 C ATOM 193 CG PRO A 16 -3.365 -3.667 -4.555 1.00 0.00 C ATOM 194 CD PRO A 16 -2.402 -4.240 -5.558 1.00 0.00 C ATOM 0 HA PRO A 16 -5.210 -5.547 -6.569 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.503 -3.739 -4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.724 -5.287 -4.222 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.468 -2.590 -4.685 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.013 -3.833 -3.537 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.673 -3.498 -5.884 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.841 -5.078 -5.143 1.00 0.00 H new ATOM 202 N ASP A 17 -6.756 -3.453 -6.793 1.00 0.00 N ATOM 203 CA ASP A 17 -7.594 -2.437 -7.421 1.00 0.00 C ATOM 204 C ASP A 17 -8.323 -1.607 -6.370 1.00 0.00 C ATOM 205 O ASP A 17 -9.189 -2.115 -5.656 1.00 0.00 O ATOM 206 CB ASP A 17 -8.605 -3.091 -8.365 1.00 0.00 C ATOM 207 CG ASP A 17 -9.192 -4.365 -7.790 1.00 0.00 C ATOM 208 OD1 ASP A 17 -8.436 -5.344 -7.621 1.00 0.00 O ATOM 209 OD2 ASP A 17 -10.409 -4.382 -7.509 1.00 0.00 O ATOM 0 H ASP A 17 -7.259 -4.093 -6.178 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.948 -1.774 -7.996 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.409 -2.386 -8.576 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.119 -3.314 -9.315 1.00 0.00 H new ATOM 214 N ILE A 18 -7.966 -0.331 -6.280 1.00 0.00 N ATOM 215 CA ILE A 18 -8.587 0.569 -5.316 1.00 0.00 C ATOM 216 C ILE A 18 -9.802 1.267 -5.918 1.00 0.00 C ATOM 217 O ILE A 18 -10.600 1.871 -5.202 1.00 0.00 O ATOM 218 CB ILE A 18 -7.592 1.634 -4.818 1.00 0.00 C ATOM 219 CG1 ILE A 18 -6.185 1.042 -4.718 1.00 0.00 C ATOM 220 CG2 ILE A 18 -8.038 2.187 -3.472 1.00 0.00 C ATOM 221 CD1 ILE A 18 -6.100 -0.161 -3.804 1.00 0.00 C ATOM 0 H ILE A 18 -7.250 0.103 -6.863 1.00 0.00 H new ATOM 0 HA ILE A 18 -8.904 -0.044 -4.472 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.570 2.454 -5.536 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -5.848 0.756 -5.714 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.501 1.811 -4.359 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -7.325 2.938 -3.133 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -9.023 2.642 -3.574 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -8.086 1.377 -2.744 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -5.074 -0.529 -3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -6.406 0.124 -2.798 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.759 -0.947 -4.174 1.00 0.00 H new ATOM 233 N GLN A 19 -9.936 1.177 -7.237 1.00 0.00 N ATOM 234 CA GLN A 19 -11.054 1.799 -7.935 1.00 0.00 C ATOM 235 C GLN A 19 -12.382 1.408 -7.293 1.00 0.00 C ATOM 236 O GLN A 19 -13.256 2.243 -7.060 1.00 0.00 O ATOM 237 CB GLN A 19 -11.050 1.396 -9.411 1.00 0.00 C ATOM 238 CG GLN A 19 -10.305 2.373 -10.306 1.00 0.00 C ATOM 239 CD GLN A 19 -10.757 2.301 -11.752 1.00 0.00 C ATOM 240 OE1 GLN A 19 -11.748 2.921 -12.135 1.00 0.00 O ATOM 241 NE2 GLN A 19 -10.029 1.542 -12.562 1.00 0.00 N ATOM 0 H GLN A 19 -9.284 0.679 -7.844 1.00 0.00 H new ATOM 0 HA GLN A 19 -10.939 2.880 -7.861 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.597 0.409 -9.508 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.080 1.310 -9.758 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -10.453 3.387 -9.933 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.236 2.166 -10.253 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.215 1.045 -12.201 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -10.284 1.455 -13.546 1.00 0.00 H new ATOM 250 N PRO A 20 -12.538 0.109 -7.000 1.00 0.00 N ATOM 251 CA PRO A 20 -13.756 -0.422 -6.381 1.00 0.00 C ATOM 252 C PRO A 20 -14.199 0.400 -5.176 1.00 0.00 C ATOM 253 O PRO A 20 -15.371 0.759 -5.053 1.00 0.00 O ATOM 254 CB PRO A 20 -13.347 -1.831 -5.945 1.00 0.00 C ATOM 255 CG PRO A 20 -12.242 -2.208 -6.871 1.00 0.00 C ATOM 256 CD PRO A 20 -11.538 -0.942 -7.251 1.00 0.00 C ATOM 0 HA PRO A 20 -14.603 -0.402 -7.066 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -13.015 -1.844 -4.907 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -14.182 -2.527 -6.021 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.554 -2.902 -6.388 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.634 -2.711 -7.755 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -10.640 -0.790 -6.653 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.227 -0.956 -8.296 1.00 0.00 H new ATOM 264 N LEU A 21 -13.256 0.696 -4.288 1.00 0.00 N ATOM 265 CA LEU A 21 -13.549 1.477 -3.092 1.00 0.00 C ATOM 266 C LEU A 21 -13.676 2.959 -3.427 1.00 0.00 C ATOM 267 O LEU A 21 -14.514 3.663 -2.864 1.00 0.00 O ATOM 268 CB LEU A 21 -12.454 1.272 -2.043 1.00 0.00 C ATOM 269 CG LEU A 21 -11.953 -0.162 -1.869 1.00 0.00 C ATOM 270 CD1 LEU A 21 -10.504 -0.169 -1.406 1.00 0.00 C ATOM 271 CD2 LEU A 21 -12.832 -0.919 -0.884 1.00 0.00 C ATOM 0 H LEU A 21 -12.282 0.407 -4.374 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.500 1.132 -2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.605 1.903 -2.305 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.829 1.624 -1.082 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.007 -0.664 -2.835 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.165 -1.198 -1.288 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.883 0.335 -2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.425 0.351 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.460 -1.938 -0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.810 -0.417 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.856 -0.945 -1.256 1.00 0.00 H new ATOM 283 N GLU A 22 -12.840 3.426 -4.349 1.00 0.00 N ATOM 284 CA GLU A 22 -12.861 4.826 -4.759 1.00 0.00 C ATOM 285 C GLU A 22 -14.247 5.227 -5.254 1.00 0.00 C ATOM 286 O GLU A 22 -14.788 6.257 -4.850 1.00 0.00 O ATOM 287 CB GLU A 22 -11.824 5.073 -5.857 1.00 0.00 C ATOM 288 CG GLU A 22 -10.389 5.018 -5.362 1.00 0.00 C ATOM 289 CD GLU A 22 -9.462 5.916 -6.159 1.00 0.00 C ATOM 290 OE1 GLU A 22 -9.662 7.148 -6.132 1.00 0.00 O ATOM 291 OE2 GLU A 22 -8.536 5.387 -6.809 1.00 0.00 O ATOM 0 H GLU A 22 -12.141 2.857 -4.826 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.614 5.437 -3.891 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.957 4.331 -6.644 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -12.008 6.049 -6.306 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.359 5.311 -4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.029 3.991 -5.416 1.00 0.00 H new ATOM 298 N ARG A 23 -14.816 4.408 -6.132 1.00 0.00 N ATOM 299 CA ARG A 23 -16.138 4.677 -6.684 1.00 0.00 C ATOM 300 C ARG A 23 -17.225 4.407 -5.647 1.00 0.00 C ATOM 301 O ARG A 23 -18.089 5.250 -5.405 1.00 0.00 O ATOM 302 CB ARG A 23 -16.380 3.819 -7.927 1.00 0.00 C ATOM 303 CG ARG A 23 -15.581 4.267 -9.140 1.00 0.00 C ATOM 304 CD ARG A 23 -15.995 3.508 -10.391 1.00 0.00 C ATOM 305 NE ARG A 23 -15.848 2.065 -10.229 1.00 0.00 N ATOM 306 CZ ARG A 23 -15.785 1.214 -11.247 1.00 0.00 C ATOM 307 NH1 ARG A 23 -15.855 1.660 -12.494 1.00 0.00 N ATOM 308 NH2 ARG A 23 -15.651 -0.086 -11.020 1.00 0.00 N ATOM 0 H ARG A 23 -14.382 3.552 -6.477 1.00 0.00 H new ATOM 0 HA ARG A 23 -16.180 5.730 -6.964 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -16.128 2.784 -7.698 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -17.442 3.842 -8.173 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -15.725 5.336 -9.297 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -14.518 4.112 -8.954 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -17.032 3.742 -10.630 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -15.390 3.842 -11.234 1.00 0.00 H new ATOM 0 HE ARG A 23 -15.791 1.689 -9.282 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -15.957 2.659 -12.673 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.806 1.004 -13.274 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -15.596 -0.434 -10.063 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -15.603 -0.738 -11.803 1.00 0.00 H new ATOM 322 N TYR A 24 -17.177 3.226 -5.041 1.00 0.00 N ATOM 323 CA TYR A 24 -18.159 2.844 -4.034 1.00 0.00 C ATOM 324 C TYR A 24 -18.255 3.900 -2.937 1.00 0.00 C ATOM 325 O TYR A 24 -19.345 4.231 -2.472 1.00 0.00 O ATOM 326 CB TYR A 24 -17.791 1.490 -3.421 1.00 0.00 C ATOM 327 CG TYR A 24 -18.792 0.995 -2.401 1.00 0.00 C ATOM 328 CD1 TYR A 24 -19.982 0.399 -2.798 1.00 0.00 C ATOM 329 CD2 TYR A 24 -18.546 1.125 -1.039 1.00 0.00 C ATOM 330 CE1 TYR A 24 -20.899 -0.053 -1.869 1.00 0.00 C ATOM 331 CE2 TYR A 24 -19.457 0.675 -0.103 1.00 0.00 C ATOM 332 CZ TYR A 24 -20.632 0.087 -0.523 1.00 0.00 C ATOM 333 OH TYR A 24 -21.542 -0.364 0.406 1.00 0.00 O ATOM 0 H TYR A 24 -16.469 2.517 -5.230 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.130 2.764 -4.523 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -17.702 0.752 -4.218 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -16.812 1.569 -2.948 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -20.194 0.287 -3.851 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -17.627 1.586 -0.707 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -21.820 -0.513 -2.195 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -19.250 0.783 0.952 1.00 0.00 H new ATOM 0 HH TYR A 24 -22.140 -1.018 -0.013 1.00 0.00 H new ATOM 343 N TRP A 25 -17.106 4.427 -2.531 1.00 0.00 N ATOM 344 CA TRP A 25 -17.060 5.448 -1.490 1.00 0.00 C ATOM 345 C TRP A 25 -17.943 6.636 -1.853 1.00 0.00 C ATOM 346 O TRP A 25 -18.809 7.038 -1.076 1.00 0.00 O ATOM 347 CB TRP A 25 -15.619 5.915 -1.269 1.00 0.00 C ATOM 348 CG TRP A 25 -15.509 7.068 -0.318 1.00 0.00 C ATOM 349 CD1 TRP A 25 -15.058 8.326 -0.602 1.00 0.00 C ATOM 350 CD2 TRP A 25 -15.852 7.068 1.072 1.00 0.00 C ATOM 351 NE1 TRP A 25 -15.101 9.107 0.526 1.00 0.00 N ATOM 352 CE2 TRP A 25 -15.585 8.360 1.568 1.00 0.00 C ATOM 353 CE3 TRP A 25 -16.362 6.104 1.946 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -15.810 8.708 2.896 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -16.584 6.451 3.265 1.00 0.00 C ATOM 356 CH2 TRP A 25 -16.309 7.745 3.730 1.00 0.00 C ATOM 0 H TRP A 25 -16.194 4.165 -2.906 1.00 0.00 H new ATOM 0 HA TRP A 25 -17.438 5.008 -0.567 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.029 5.082 -0.888 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -15.186 6.201 -2.228 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.718 8.657 -1.572 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.818 10.086 0.580 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -16.579 5.105 1.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -15.598 9.704 3.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -16.976 5.713 3.949 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -16.495 7.986 4.766 1.00 0.00 H new ATOM 367 N ALA A 26 -17.717 7.196 -3.037 1.00 0.00 N ATOM 368 CA ALA A 26 -18.495 8.337 -3.503 1.00 0.00 C ATOM 369 C ALA A 26 -19.874 7.900 -3.987 1.00 0.00 C ATOM 370 O ALA A 26 -20.730 8.734 -4.284 1.00 0.00 O ATOM 371 CB ALA A 26 -17.751 9.066 -4.612 1.00 0.00 C ATOM 0 H ALA A 26 -17.002 6.878 -3.691 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.632 9.019 -2.664 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -18.344 9.916 -4.950 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.792 9.420 -4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -17.584 8.385 -5.447 1.00 0.00 H new ATOM 377 N ALA A 27 -20.082 6.591 -4.065 1.00 0.00 N ATOM 378 CA ALA A 27 -21.357 6.044 -4.511 1.00 0.00 C ATOM 379 C ALA A 27 -22.342 5.932 -3.353 1.00 0.00 C ATOM 380 O ALA A 27 -23.457 6.450 -3.420 1.00 0.00 O ATOM 381 CB ALA A 27 -21.150 4.686 -5.164 1.00 0.00 C ATOM 0 H ALA A 27 -19.383 5.888 -3.825 1.00 0.00 H new ATOM 0 HA ALA A 27 -21.779 6.728 -5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -22.111 4.290 -5.492 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -20.489 4.793 -6.024 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -20.702 4.001 -4.445 1.00 0.00 H new ATOM 387 N HIS A 28 -21.924 5.250 -2.291 1.00 0.00 N ATOM 388 CA HIS A 28 -22.770 5.070 -1.117 1.00 0.00 C ATOM 389 C HIS A 28 -22.278 5.929 0.045 1.00 0.00 C ATOM 390 O HIS A 28 -23.075 6.450 0.824 1.00 0.00 O ATOM 391 CB HIS A 28 -22.797 3.599 -0.703 1.00 0.00 C ATOM 392 CG HIS A 28 -23.322 2.686 -1.769 1.00 0.00 C ATOM 393 ND1 HIS A 28 -23.634 1.363 -1.541 1.00 0.00 N ATOM 394 CD2 HIS A 28 -23.589 2.914 -3.077 1.00 0.00 C ATOM 395 CE1 HIS A 28 -24.070 0.815 -2.661 1.00 0.00 C ATOM 396 NE2 HIS A 28 -24.052 1.736 -3.609 1.00 0.00 N ATOM 0 H HIS A 28 -21.005 4.813 -2.220 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.781 5.386 -1.376 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.788 3.287 -0.434 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -23.412 3.493 0.190 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -23.461 3.848 -3.603 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -24.387 -0.210 -2.782 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -24.336 1.595 -4.578 1.00 0.00 H new ATOM 405 N GLN A 29 -20.961 6.068 0.154 1.00 0.00 N ATOM 406 CA GLN A 29 -20.364 6.862 1.222 1.00 0.00 C ATOM 407 C GLN A 29 -20.682 6.264 2.588 1.00 0.00 C ATOM 408 O GLN A 29 -21.077 6.975 3.511 1.00 0.00 O ATOM 409 CB GLN A 29 -20.866 8.306 1.155 1.00 0.00 C ATOM 410 CG GLN A 29 -20.011 9.208 0.280 1.00 0.00 C ATOM 411 CD GLN A 29 -20.473 10.652 0.304 1.00 0.00 C ATOM 412 OE1 GLN A 29 -21.567 10.958 0.779 1.00 0.00 O ATOM 413 NE2 GLN A 29 -19.640 11.549 -0.209 1.00 0.00 N ATOM 0 H GLN A 29 -20.288 5.642 -0.483 1.00 0.00 H new ATOM 0 HA GLN A 29 -19.283 6.854 1.085 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -21.888 8.309 0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -20.899 8.718 2.164 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -18.975 9.156 0.615 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -20.033 8.840 -0.746 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.743 11.251 -0.592 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -19.897 12.536 -0.220 1.00 0.00 H new ATOM 422 N GLN A 30 -20.506 4.951 2.709 1.00 0.00 N ATOM 423 CA GLN A 30 -20.775 4.258 3.963 1.00 0.00 C ATOM 424 C GLN A 30 -20.355 2.794 3.876 1.00 0.00 C ATOM 425 O GLN A 30 -20.853 2.044 3.034 1.00 0.00 O ATOM 426 CB GLN A 30 -22.260 4.355 4.315 1.00 0.00 C ATOM 427 CG GLN A 30 -23.179 3.814 3.232 1.00 0.00 C ATOM 428 CD GLN A 30 -24.610 4.290 3.389 1.00 0.00 C ATOM 429 OE1 GLN A 30 -25.084 5.131 2.625 1.00 0.00 O ATOM 430 NE2 GLN A 30 -25.308 3.754 4.384 1.00 0.00 N ATOM 0 H GLN A 30 -20.179 4.347 1.955 1.00 0.00 H new ATOM 0 HA GLN A 30 -20.191 4.739 4.748 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.442 3.809 5.240 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -22.512 5.398 4.506 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.803 4.120 2.256 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.158 2.724 3.254 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.876 3.060 4.994 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -26.276 4.037 4.538 1.00 0.00 H new ATOM 439 N LEU A 31 -19.438 2.393 4.749 1.00 0.00 N ATOM 440 CA LEU A 31 -18.952 1.018 4.771 1.00 0.00 C ATOM 441 C LEU A 31 -19.922 0.109 5.518 1.00 0.00 C ATOM 442 O LEU A 31 -20.385 0.441 6.609 1.00 0.00 O ATOM 443 CB LEU A 31 -17.571 0.955 5.425 1.00 0.00 C ATOM 444 CG LEU A 31 -16.998 -0.444 5.652 1.00 0.00 C ATOM 445 CD1 LEU A 31 -16.683 -1.112 4.323 1.00 0.00 C ATOM 446 CD2 LEU A 31 -15.753 -0.376 6.524 1.00 0.00 C ATOM 0 H LEU A 31 -19.016 3.001 5.451 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.876 0.669 3.741 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -16.872 1.516 4.805 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -17.623 1.465 6.387 1.00 0.00 H new ATOM 0 HG LEU A 31 -17.747 -1.043 6.170 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -16.276 -2.107 4.503 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.595 -1.195 3.732 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -15.952 -0.514 3.779 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.359 -1.381 6.675 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.999 0.240 6.034 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.008 0.062 7.489 1.00 0.00 H new ATOM 458 N ARG A 32 -20.225 -1.041 4.923 1.00 0.00 N ATOM 459 CA ARG A 32 -21.139 -1.999 5.531 1.00 0.00 C ATOM 460 C ARG A 32 -20.484 -3.370 5.659 1.00 0.00 C ATOM 461 O ARG A 32 -19.818 -3.838 4.736 1.00 0.00 O ATOM 462 CB ARG A 32 -22.422 -2.108 4.706 1.00 0.00 C ATOM 463 CG ARG A 32 -23.136 -0.781 4.508 1.00 0.00 C ATOM 464 CD ARG A 32 -24.254 -0.896 3.484 1.00 0.00 C ATOM 465 NE ARG A 32 -25.090 0.300 3.450 1.00 0.00 N ATOM 466 CZ ARG A 32 -25.870 0.623 2.424 1.00 0.00 C ATOM 467 NH1 ARG A 32 -25.920 -0.158 1.354 1.00 0.00 N ATOM 468 NH2 ARG A 32 -26.602 1.730 2.468 1.00 0.00 N ATOM 0 H ARG A 32 -19.850 -1.331 4.020 1.00 0.00 H new ATOM 0 HA ARG A 32 -21.388 -1.641 6.530 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -22.181 -2.530 3.730 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -23.101 -2.806 5.196 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -23.546 -0.442 5.459 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -22.420 -0.026 4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -23.825 -1.067 2.497 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -24.872 -1.763 3.717 1.00 0.00 H new ATOM 0 HE ARG A 32 -25.075 0.922 4.258 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -25.359 -1.009 1.317 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -26.520 0.092 0.568 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -26.566 2.333 3.290 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -27.201 1.977 1.680 1.00 0.00 H new ATOM 482 N GLU A 33 -20.679 -4.010 6.809 1.00 0.00 N ATOM 483 CA GLU A 33 -20.105 -5.327 7.056 1.00 0.00 C ATOM 484 C GLU A 33 -20.380 -6.268 5.887 1.00 0.00 C ATOM 485 O GLU A 33 -19.625 -7.209 5.642 1.00 0.00 O ATOM 486 CB GLU A 33 -20.672 -5.921 8.347 1.00 0.00 C ATOM 487 CG GLU A 33 -20.188 -5.217 9.604 1.00 0.00 C ATOM 488 CD GLU A 33 -20.683 -3.787 9.701 1.00 0.00 C ATOM 489 OE1 GLU A 33 -21.914 -3.592 9.801 1.00 0.00 O ATOM 490 OE2 GLU A 33 -19.843 -2.865 9.677 1.00 0.00 O ATOM 0 H GLU A 33 -21.230 -3.638 7.583 1.00 0.00 H new ATOM 0 HA GLU A 33 -19.026 -5.211 7.161 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -21.760 -5.875 8.311 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -20.399 -6.975 8.403 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -20.523 -5.773 10.479 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -19.098 -5.222 9.622 1.00 0.00 H new ATOM 497 N THR A 34 -21.468 -6.008 5.169 1.00 0.00 N ATOM 498 CA THR A 34 -21.844 -6.831 4.026 1.00 0.00 C ATOM 499 C THR A 34 -20.990 -6.504 2.807 1.00 0.00 C ATOM 500 O THR A 34 -20.622 -7.392 2.038 1.00 0.00 O ATOM 501 CB THR A 34 -23.329 -6.644 3.664 1.00 0.00 C ATOM 502 OG1 THR A 34 -23.591 -5.268 3.366 1.00 0.00 O ATOM 503 CG2 THR A 34 -24.227 -7.100 4.805 1.00 0.00 C ATOM 0 H THR A 34 -22.104 -5.234 5.359 1.00 0.00 H new ATOM 0 HA THR A 34 -21.676 -7.868 4.315 1.00 0.00 H new ATOM 0 HB THR A 34 -23.545 -7.254 2.787 1.00 0.00 H new ATOM 0 HG1 THR A 34 -23.217 -5.047 2.488 1.00 0.00 H new ATOM 0 HG21 THR A 34 -25.271 -6.958 4.525 1.00 0.00 H new ATOM 0 HG22 THR A 34 -24.047 -8.155 5.011 1.00 0.00 H new ATOM 0 HG23 THR A 34 -24.007 -6.514 5.697 1.00 0.00 H new ATOM 511 N ASP A 35 -20.677 -5.224 2.636 1.00 0.00 N ATOM 512 CA ASP A 35 -19.864 -4.780 1.510 1.00 0.00 C ATOM 513 C ASP A 35 -18.378 -4.866 1.845 1.00 0.00 C ATOM 514 O ASP A 35 -17.527 -4.798 0.957 1.00 0.00 O ATOM 515 CB ASP A 35 -20.229 -3.346 1.124 1.00 0.00 C ATOM 516 CG ASP A 35 -21.578 -3.258 0.436 1.00 0.00 C ATOM 517 OD1 ASP A 35 -22.585 -3.662 1.053 1.00 0.00 O ATOM 518 OD2 ASP A 35 -21.625 -2.784 -0.719 1.00 0.00 O ATOM 0 H ASP A 35 -20.974 -4.476 3.263 1.00 0.00 H new ATOM 0 HA ASP A 35 -20.067 -5.439 0.666 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -20.239 -2.723 2.019 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -19.461 -2.943 0.464 1.00 0.00 H new ATOM 523 N ILE A 36 -18.074 -5.016 3.130 1.00 0.00 N ATOM 524 CA ILE A 36 -16.691 -5.111 3.581 1.00 0.00 C ATOM 525 C ILE A 36 -15.949 -6.223 2.847 1.00 0.00 C ATOM 526 O ILE A 36 -14.937 -5.995 2.184 1.00 0.00 O ATOM 527 CB ILE A 36 -16.610 -5.370 5.097 1.00 0.00 C ATOM 528 CG1 ILE A 36 -16.539 -4.045 5.860 1.00 0.00 C ATOM 529 CG2 ILE A 36 -15.406 -6.241 5.423 1.00 0.00 C ATOM 530 CD1 ILE A 36 -16.410 -4.216 7.357 1.00 0.00 C ATOM 0 H ILE A 36 -18.766 -5.074 3.877 1.00 0.00 H new ATOM 0 HA ILE A 36 -16.220 -4.154 3.358 1.00 0.00 H new ATOM 0 HB ILE A 36 -17.511 -5.899 5.409 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -15.689 -3.469 5.494 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -17.435 -3.463 5.645 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -15.363 -6.415 6.498 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -15.496 -7.196 4.905 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -14.495 -5.738 5.100 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -16.365 -3.236 7.833 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -17.272 -4.764 7.736 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -15.499 -4.771 7.583 1.00 0.00 H new ATOM 542 N PRO A 37 -16.463 -7.457 2.965 1.00 0.00 N ATOM 543 CA PRO A 37 -15.866 -8.629 2.319 1.00 0.00 C ATOM 544 C PRO A 37 -16.030 -8.600 0.803 1.00 0.00 C ATOM 545 O PRO A 37 -15.155 -9.054 0.066 1.00 0.00 O ATOM 546 CB PRO A 37 -16.647 -9.801 2.918 1.00 0.00 C ATOM 547 CG PRO A 37 -17.956 -9.217 3.323 1.00 0.00 C ATOM 548 CD PRO A 37 -17.668 -7.802 3.741 1.00 0.00 C ATOM 0 HA PRO A 37 -14.791 -8.685 2.489 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -16.779 -10.602 2.190 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -16.124 -10.230 3.773 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -18.667 -9.243 2.497 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -18.399 -9.783 4.142 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -18.500 -7.137 3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -17.490 -7.728 4.814 1.00 0.00 H new ATOM 556 N GLN A 38 -17.157 -8.064 0.343 1.00 0.00 N ATOM 557 CA GLN A 38 -17.434 -7.976 -1.085 1.00 0.00 C ATOM 558 C GLN A 38 -16.446 -7.042 -1.776 1.00 0.00 C ATOM 559 O GLN A 38 -15.963 -7.332 -2.870 1.00 0.00 O ATOM 560 CB GLN A 38 -18.865 -7.489 -1.319 1.00 0.00 C ATOM 561 CG GLN A 38 -19.204 -7.281 -2.786 1.00 0.00 C ATOM 562 CD GLN A 38 -20.390 -6.357 -2.986 1.00 0.00 C ATOM 563 OE1 GLN A 38 -21.513 -6.678 -2.601 1.00 0.00 O ATOM 564 NE2 GLN A 38 -20.144 -5.200 -3.590 1.00 0.00 N ATOM 0 H GLN A 38 -17.892 -7.684 0.939 1.00 0.00 H new ATOM 0 HA GLN A 38 -17.322 -8.972 -1.513 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -19.560 -8.212 -0.893 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -19.013 -6.551 -0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -18.336 -6.868 -3.301 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -19.418 -8.246 -3.246 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -19.197 -4.974 -3.893 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -20.902 -4.537 -3.751 1.00 0.00 H new ATOM 573 N LEU A 39 -16.152 -5.919 -1.130 1.00 0.00 N ATOM 574 CA LEU A 39 -15.222 -4.941 -1.682 1.00 0.00 C ATOM 575 C LEU A 39 -13.779 -5.405 -1.511 1.00 0.00 C ATOM 576 O LEU A 39 -12.977 -5.324 -2.441 1.00 0.00 O ATOM 577 CB LEU A 39 -15.417 -3.583 -1.003 1.00 0.00 C ATOM 578 CG LEU A 39 -16.685 -2.818 -1.385 1.00 0.00 C ATOM 579 CD1 LEU A 39 -16.995 -1.749 -0.349 1.00 0.00 C ATOM 580 CD2 LEU A 39 -16.536 -2.196 -2.767 1.00 0.00 C ATOM 0 H LEU A 39 -16.544 -5.663 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 39 -15.428 -4.841 -2.748 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -15.420 -3.736 0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -14.555 -2.957 -1.234 1.00 0.00 H new ATOM 0 HG LEU A 39 -17.517 -3.521 -1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -17.900 -1.215 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -17.144 -2.217 0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -16.163 -1.047 -0.290 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -17.447 -1.656 -3.023 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -15.693 -1.505 -2.766 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -16.361 -2.981 -3.502 1.00 0.00 H new ATOM 592 N SER A 40 -13.456 -5.891 -0.317 1.00 0.00 N ATOM 593 CA SER A 40 -12.109 -6.367 -0.024 1.00 0.00 C ATOM 594 C SER A 40 -11.671 -7.419 -1.038 1.00 0.00 C ATOM 595 O SER A 40 -10.516 -7.447 -1.459 1.00 0.00 O ATOM 596 CB SER A 40 -12.048 -6.949 1.390 1.00 0.00 C ATOM 597 OG SER A 40 -10.741 -6.847 1.927 1.00 0.00 O ATOM 0 H SER A 40 -14.109 -5.966 0.463 1.00 0.00 H new ATOM 0 HA SER A 40 -11.428 -5.518 -0.091 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.752 -6.422 2.034 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.356 -7.994 1.370 1.00 0.00 H new ATOM 0 HG SER A 40 -10.158 -7.507 1.497 1.00 0.00 H new ATOM 603 N GLN A 41 -12.606 -8.281 -1.427 1.00 0.00 N ATOM 604 CA GLN A 41 -12.316 -9.336 -2.393 1.00 0.00 C ATOM 605 C GLN A 41 -12.036 -8.749 -3.772 1.00 0.00 C ATOM 606 O GLN A 41 -11.229 -9.283 -4.533 1.00 0.00 O ATOM 607 CB GLN A 41 -13.486 -10.318 -2.471 1.00 0.00 C ATOM 608 CG GLN A 41 -13.393 -11.455 -1.467 1.00 0.00 C ATOM 609 CD GLN A 41 -12.373 -12.504 -1.864 1.00 0.00 C ATOM 610 OE1 GLN A 41 -11.293 -12.181 -2.359 1.00 0.00 O ATOM 611 NE2 GLN A 41 -12.712 -13.771 -1.650 1.00 0.00 N ATOM 0 H GLN A 41 -13.568 -8.270 -1.089 1.00 0.00 H new ATOM 0 HA GLN A 41 -11.426 -9.868 -2.058 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -14.417 -9.775 -2.307 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -13.533 -10.735 -3.477 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.130 -11.051 -0.489 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -14.371 -11.925 -1.365 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -13.618 -13.994 -1.237 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -12.066 -14.521 -1.898 1.00 0.00 H new ATOM 620 N ALA A 42 -12.709 -7.647 -4.089 1.00 0.00 N ATOM 621 CA ALA A 42 -12.531 -6.987 -5.376 1.00 0.00 C ATOM 622 C ALA A 42 -11.141 -6.370 -5.489 1.00 0.00 C ATOM 623 O ALA A 42 -10.442 -6.569 -6.483 1.00 0.00 O ATOM 624 CB ALA A 42 -13.600 -5.924 -5.577 1.00 0.00 C ATOM 0 H ALA A 42 -13.382 -7.193 -3.472 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.631 -7.739 -6.159 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.454 -5.439 -6.542 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -14.585 -6.389 -5.549 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -13.527 -5.180 -4.783 1.00 0.00 H new ATOM 630 N SER A 43 -10.747 -5.619 -4.465 1.00 0.00 N ATOM 631 CA SER A 43 -9.441 -4.969 -4.452 1.00 0.00 C ATOM 632 C SER A 43 -8.341 -5.966 -4.102 1.00 0.00 C ATOM 633 O SER A 43 -7.163 -5.614 -4.051 1.00 0.00 O ATOM 634 CB SER A 43 -9.435 -3.812 -3.452 1.00 0.00 C ATOM 635 OG SER A 43 -8.167 -3.180 -3.411 1.00 0.00 O ATOM 0 H SER A 43 -11.313 -5.446 -3.634 1.00 0.00 H new ATOM 0 HA SER A 43 -9.247 -4.578 -5.451 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.199 -3.085 -3.728 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.692 -4.183 -2.460 1.00 0.00 H new ATOM 0 HG SER A 43 -7.484 -3.794 -3.755 1.00 0.00 H new ATOM 641 N ARG A 44 -8.735 -7.212 -3.860 1.00 0.00 N ATOM 642 CA ARG A 44 -7.784 -8.261 -3.513 1.00 0.00 C ATOM 643 C ARG A 44 -6.993 -7.886 -2.263 1.00 0.00 C ATOM 644 O ARG A 44 -5.794 -8.150 -2.172 1.00 0.00 O ATOM 645 CB ARG A 44 -6.826 -8.515 -4.678 1.00 0.00 C ATOM 646 CG ARG A 44 -7.432 -9.350 -5.794 1.00 0.00 C ATOM 647 CD ARG A 44 -8.114 -8.477 -6.835 1.00 0.00 C ATOM 648 NE ARG A 44 -9.222 -9.168 -7.489 1.00 0.00 N ATOM 649 CZ ARG A 44 -9.741 -8.791 -8.653 1.00 0.00 C ATOM 650 NH1 ARG A 44 -9.252 -7.735 -9.289 1.00 0.00 N ATOM 651 NH2 ARG A 44 -10.748 -9.472 -9.183 1.00 0.00 N ATOM 0 H ARG A 44 -9.707 -7.520 -3.898 1.00 0.00 H new ATOM 0 HA ARG A 44 -8.345 -9.172 -3.307 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -6.503 -7.558 -5.087 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.935 -9.018 -4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.652 -9.944 -6.270 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -8.155 -10.050 -5.375 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.484 -7.568 -6.360 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.385 -8.171 -7.585 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.620 -9.986 -7.027 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.476 -7.210 -8.885 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.652 -7.447 -10.182 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -11.125 -10.286 -8.697 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.146 -9.182 -10.076 1.00 0.00 H new ATOM 665 N LEU A 45 -7.674 -7.269 -1.303 1.00 0.00 N ATOM 666 CA LEU A 45 -7.035 -6.857 -0.057 1.00 0.00 C ATOM 667 C LEU A 45 -7.625 -7.610 1.132 1.00 0.00 C ATOM 668 O LEU A 45 -8.602 -8.345 0.991 1.00 0.00 O ATOM 669 CB LEU A 45 -7.198 -5.350 0.148 1.00 0.00 C ATOM 670 CG LEU A 45 -6.718 -4.461 -1.000 1.00 0.00 C ATOM 671 CD1 LEU A 45 -7.044 -3.002 -0.718 1.00 0.00 C ATOM 672 CD2 LEU A 45 -5.224 -4.643 -1.227 1.00 0.00 C ATOM 0 H LEU A 45 -8.667 -7.043 -1.363 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.974 -7.096 -0.125 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.252 -5.140 0.327 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.658 -5.066 1.051 1.00 0.00 H new ATOM 0 HG LEU A 45 -7.241 -4.759 -1.908 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.695 -2.385 -1.546 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.122 -2.885 -0.607 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.549 -2.690 0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.900 -4.003 -2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.683 -4.373 -0.320 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.018 -5.684 -1.476 1.00 0.00 H new ATOM 684 N SER A 46 -7.024 -7.419 2.302 1.00 0.00 N ATOM 685 CA SER A 46 -7.488 -8.081 3.515 1.00 0.00 C ATOM 686 C SER A 46 -8.630 -7.299 4.159 1.00 0.00 C ATOM 687 O SER A 46 -8.628 -6.068 4.165 1.00 0.00 O ATOM 688 CB SER A 46 -6.336 -8.235 4.511 1.00 0.00 C ATOM 689 OG SER A 46 -5.183 -8.764 3.878 1.00 0.00 O ATOM 0 H SER A 46 -6.215 -6.812 2.435 1.00 0.00 H new ATOM 0 HA SER A 46 -7.857 -9.069 3.241 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.101 -7.267 4.952 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.641 -8.891 5.326 1.00 0.00 H new ATOM 0 HG SER A 46 -4.461 -8.851 4.534 1.00 0.00 H new ATOM 695 N THR A 47 -9.603 -8.024 4.700 1.00 0.00 N ATOM 696 CA THR A 47 -10.752 -7.400 5.346 1.00 0.00 C ATOM 697 C THR A 47 -10.337 -6.158 6.126 1.00 0.00 C ATOM 698 O THR A 47 -11.082 -5.181 6.197 1.00 0.00 O ATOM 699 CB THR A 47 -11.460 -8.379 6.301 1.00 0.00 C ATOM 700 OG1 THR A 47 -11.467 -9.696 5.738 1.00 0.00 O ATOM 701 CG2 THR A 47 -12.889 -7.932 6.573 1.00 0.00 C ATOM 0 H THR A 47 -9.619 -9.044 4.704 1.00 0.00 H new ATOM 0 HA THR A 47 -11.443 -7.114 4.553 1.00 0.00 H new ATOM 0 HB THR A 47 -10.913 -8.390 7.244 1.00 0.00 H new ATOM 0 HG1 THR A 47 -11.918 -10.312 6.353 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.369 -8.639 7.250 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.880 -6.942 7.029 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.443 -7.894 5.635 1.00 0.00 H new ATOM 709 N GLN A 48 -9.143 -6.202 6.709 1.00 0.00 N ATOM 710 CA GLN A 48 -8.630 -5.079 7.483 1.00 0.00 C ATOM 711 C GLN A 48 -8.235 -3.922 6.570 1.00 0.00 C ATOM 712 O GLN A 48 -8.552 -2.766 6.846 1.00 0.00 O ATOM 713 CB GLN A 48 -7.426 -5.516 8.320 1.00 0.00 C ATOM 714 CG GLN A 48 -6.892 -4.426 9.235 1.00 0.00 C ATOM 715 CD GLN A 48 -7.899 -4.001 10.285 1.00 0.00 C ATOM 716 OE1 GLN A 48 -8.211 -4.758 11.205 1.00 0.00 O ATOM 717 NE2 GLN A 48 -8.414 -2.784 10.155 1.00 0.00 N ATOM 0 H GLN A 48 -8.514 -7.003 6.660 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.423 -4.738 8.149 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.708 -6.379 8.923 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.628 -5.841 7.652 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.987 -4.782 9.728 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -6.610 -3.560 8.636 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -8.127 -2.189 9.377 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -9.096 -2.444 10.833 1.00 0.00 H new ATOM 726 N GLN A 49 -7.542 -4.243 5.483 1.00 0.00 N ATOM 727 CA GLN A 49 -7.104 -3.230 4.529 1.00 0.00 C ATOM 728 C GLN A 49 -8.245 -2.280 4.182 1.00 0.00 C ATOM 729 O GLN A 49 -8.087 -1.061 4.227 1.00 0.00 O ATOM 730 CB GLN A 49 -6.569 -3.893 3.259 1.00 0.00 C ATOM 731 CG GLN A 49 -5.176 -4.478 3.417 1.00 0.00 C ATOM 732 CD GLN A 49 -4.109 -3.411 3.567 1.00 0.00 C ATOM 733 OE1 GLN A 49 -4.067 -2.696 4.568 1.00 0.00 O ATOM 734 NE2 GLN A 49 -3.238 -3.299 2.570 1.00 0.00 N ATOM 0 H GLN A 49 -7.271 -5.196 5.240 1.00 0.00 H new ATOM 0 HA GLN A 49 -6.304 -2.652 4.992 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -7.254 -4.685 2.957 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -6.556 -3.158 2.454 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.157 -5.131 4.290 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.946 -5.098 2.550 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.310 -3.913 1.759 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.497 -2.599 2.616 1.00 0.00 H new ATOM 743 N VAL A 50 -9.396 -2.848 3.835 1.00 0.00 N ATOM 744 CA VAL A 50 -10.564 -2.052 3.479 1.00 0.00 C ATOM 745 C VAL A 50 -11.022 -1.194 4.653 1.00 0.00 C ATOM 746 O VAL A 50 -11.322 -0.010 4.491 1.00 0.00 O ATOM 747 CB VAL A 50 -11.734 -2.945 3.023 1.00 0.00 C ATOM 748 CG1 VAL A 50 -12.964 -2.101 2.724 1.00 0.00 C ATOM 749 CG2 VAL A 50 -11.334 -3.767 1.807 1.00 0.00 C ATOM 0 H VAL A 50 -9.544 -3.856 3.793 1.00 0.00 H new ATOM 0 HA VAL A 50 -10.267 -1.405 2.653 1.00 0.00 H new ATOM 0 HB VAL A 50 -11.981 -3.632 3.832 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.780 -2.748 2.403 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -13.261 -1.560 3.622 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.733 -1.389 1.932 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.172 -4.392 1.498 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.060 -3.099 0.991 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.483 -4.400 2.060 1.00 0.00 H new ATOM 759 N LEU A 51 -11.073 -1.797 5.835 1.00 0.00 N ATOM 760 CA LEU A 51 -11.494 -1.088 7.038 1.00 0.00 C ATOM 761 C LEU A 51 -10.689 0.195 7.224 1.00 0.00 C ATOM 762 O LEU A 51 -11.235 1.233 7.595 1.00 0.00 O ATOM 763 CB LEU A 51 -11.334 -1.987 8.265 1.00 0.00 C ATOM 764 CG LEU A 51 -12.504 -2.923 8.569 1.00 0.00 C ATOM 765 CD1 LEU A 51 -12.092 -3.982 9.581 1.00 0.00 C ATOM 766 CD2 LEU A 51 -13.701 -2.134 9.077 1.00 0.00 C ATOM 0 H LEU A 51 -10.828 -2.776 5.986 1.00 0.00 H new ATOM 0 HA LEU A 51 -12.545 -0.822 6.925 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.436 -2.591 8.133 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.166 -1.353 9.136 1.00 0.00 H new ATOM 0 HG LEU A 51 -12.791 -3.425 7.645 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -12.938 -4.639 9.785 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -11.266 -4.568 9.178 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -11.777 -3.499 10.506 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -14.524 -2.817 9.288 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -13.427 -1.604 9.989 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -14.011 -1.415 8.319 1.00 0.00 H new ATOM 778 N ASP A 52 -9.390 0.113 6.962 1.00 0.00 N ATOM 779 CA ASP A 52 -8.509 1.268 7.096 1.00 0.00 C ATOM 780 C ASP A 52 -8.748 2.268 5.970 1.00 0.00 C ATOM 781 O ASP A 52 -8.754 3.479 6.192 1.00 0.00 O ATOM 782 CB ASP A 52 -7.045 0.824 7.100 1.00 0.00 C ATOM 783 CG ASP A 52 -6.141 1.817 7.803 1.00 0.00 C ATOM 784 OD1 ASP A 52 -6.307 2.008 9.026 1.00 0.00 O ATOM 785 OD2 ASP A 52 -5.266 2.402 7.131 1.00 0.00 O ATOM 0 H ASP A 52 -8.923 -0.741 6.656 1.00 0.00 H new ATOM 0 HA ASP A 52 -8.734 1.756 8.044 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -6.964 -0.146 7.590 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -6.706 0.692 6.073 1.00 0.00 H new ATOM 790 N TRP A 53 -8.942 1.754 4.761 1.00 0.00 N ATOM 791 CA TRP A 53 -9.180 2.601 3.599 1.00 0.00 C ATOM 792 C TRP A 53 -10.317 3.582 3.863 1.00 0.00 C ATOM 793 O TRP A 53 -10.137 4.797 3.774 1.00 0.00 O ATOM 794 CB TRP A 53 -9.505 1.745 2.374 1.00 0.00 C ATOM 795 CG TRP A 53 -9.101 2.382 1.079 1.00 0.00 C ATOM 796 CD1 TRP A 53 -7.937 2.180 0.394 1.00 0.00 C ATOM 797 CD2 TRP A 53 -9.858 3.327 0.316 1.00 0.00 C ATOM 798 NE1 TRP A 53 -7.925 2.942 -0.750 1.00 0.00 N ATOM 799 CE2 TRP A 53 -9.094 3.654 -0.821 1.00 0.00 C ATOM 800 CE3 TRP A 53 -11.110 3.927 0.481 1.00 0.00 C ATOM 801 CZ2 TRP A 53 -9.540 4.554 -1.784 1.00 0.00 C ATOM 802 CZ3 TRP A 53 -11.551 4.820 -0.476 1.00 0.00 C ATOM 803 CH2 TRP A 53 -10.769 5.127 -1.598 1.00 0.00 C ATOM 0 H TRP A 53 -8.939 0.754 4.560 1.00 0.00 H new ATOM 0 HA TRP A 53 -8.271 3.170 3.405 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -9.003 0.782 2.469 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -10.576 1.545 2.353 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.142 1.518 0.705 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.169 2.973 -1.434 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -11.721 3.696 1.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -8.937 4.792 -2.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -12.516 5.290 -0.358 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -11.143 5.828 -2.329 1.00 0.00 H new ATOM 814 N PHE A 54 -11.489 3.048 4.191 1.00 0.00 N ATOM 815 CA PHE A 54 -12.656 3.877 4.468 1.00 0.00 C ATOM 816 C PHE A 54 -12.419 4.760 5.690 1.00 0.00 C ATOM 817 O PHE A 54 -12.619 5.973 5.641 1.00 0.00 O ATOM 818 CB PHE A 54 -13.890 3.000 4.691 1.00 0.00 C ATOM 819 CG PHE A 54 -14.460 2.434 3.422 1.00 0.00 C ATOM 820 CD1 PHE A 54 -13.941 1.274 2.871 1.00 0.00 C ATOM 821 CD2 PHE A 54 -15.515 3.063 2.781 1.00 0.00 C ATOM 822 CE1 PHE A 54 -14.464 0.750 1.703 1.00 0.00 C ATOM 823 CE2 PHE A 54 -16.042 2.544 1.613 1.00 0.00 C ATOM 824 CZ PHE A 54 -15.515 1.387 1.073 1.00 0.00 C ATOM 0 H PHE A 54 -11.656 2.045 4.271 1.00 0.00 H new ATOM 0 HA PHE A 54 -12.826 4.520 3.604 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -13.627 2.180 5.359 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -14.658 3.588 5.194 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -13.118 0.773 3.359 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -15.930 3.969 3.198 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -14.051 -0.156 1.284 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -16.865 3.043 1.123 1.00 0.00 H new ATOM 0 HZ PHE A 54 -15.924 0.981 0.160 1.00 0.00 H new ATOM 834 N ASP A 55 -11.990 4.141 6.785 1.00 0.00 N ATOM 835 CA ASP A 55 -11.724 4.870 8.020 1.00 0.00 C ATOM 836 C ASP A 55 -10.892 6.118 7.746 1.00 0.00 C ATOM 837 O ASP A 55 -11.159 7.187 8.296 1.00 0.00 O ATOM 838 CB ASP A 55 -11.001 3.969 9.023 1.00 0.00 C ATOM 839 CG ASP A 55 -10.807 4.639 10.368 1.00 0.00 C ATOM 840 OD1 ASP A 55 -11.815 5.065 10.969 1.00 0.00 O ATOM 841 OD2 ASP A 55 -9.647 4.739 10.821 1.00 0.00 O ATOM 0 H ASP A 55 -11.819 3.137 6.842 1.00 0.00 H new ATOM 0 HA ASP A 55 -12.680 5.179 8.444 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -11.571 3.049 9.157 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -10.029 3.686 8.618 1.00 0.00 H new ATOM 846 N SER A 56 -9.882 5.975 6.895 1.00 0.00 N ATOM 847 CA SER A 56 -9.007 7.090 6.551 1.00 0.00 C ATOM 848 C SER A 56 -9.783 8.186 5.826 1.00 0.00 C ATOM 849 O SER A 56 -9.522 9.374 6.015 1.00 0.00 O ATOM 850 CB SER A 56 -7.848 6.606 5.677 1.00 0.00 C ATOM 851 OG SER A 56 -7.062 5.647 6.361 1.00 0.00 O ATOM 0 H SER A 56 -9.649 5.097 6.430 1.00 0.00 H new ATOM 0 HA SER A 56 -8.606 7.504 7.476 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.239 6.172 4.757 1.00 0.00 H new ATOM 0 HB3 SER A 56 -7.226 7.454 5.390 1.00 0.00 H new ATOM 0 HG SER A 56 -7.534 4.788 6.376 1.00 0.00 H new