USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 452 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 48 TYR OH : rot -28:sc= 0.0646 USER MOD Set 1.2: A 50 CYS SG : rot 130:sc= -0.458 USER MOD Set 1.3: A 53 CYS SG : rot -113:sc= -1.3! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -5.17 K(o=-8.3,f=-12!) USER MOD Set 1.5: A 75 CYS SG : rot 80:sc= -1.47 USER MOD Set 2.1: A 35 HIS : no HE2:sc= -2.52 K(o=-12,f=-17!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -7.93! C(o=-12!,f=-13!) USER MOD Set 2.3: A 64 CYS SG : rot 180:sc= -1.14 USER MOD Set 2.4: A 67 CYS SG : rot 138:sc= -0.626 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 157:sc= -0.0771 (180deg=-0.545) USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.0979 (180deg=-0.417) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 141:sc= 0.688 (180deg=-3.05!) USER MOD Single : A 32 HIS : no HE2:sc= -13.4! C(o=-13!,f=-16!) USER MOD Single : A 43 THR OG1 : rot 56:sc=-0.00194 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 125:sc= -0.358! USER MOD Single : A 62 TYR OH : rot 9:sc= 0.0601 USER MOD Single : A 63 HIS :FLIP no HE2:sc= -0.613 F(o=-1.9,f=-0.61) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.843 -2.431 9.749 1.00 0.00 N ATOM 257 CA TYR A 19 -9.876 -1.288 8.845 1.00 0.00 C ATOM 258 C TYR A 19 -11.252 -1.141 8.202 1.00 0.00 C ATOM 259 O TYR A 19 -11.825 -0.052 8.177 1.00 0.00 O ATOM 260 CB TYR A 19 -8.808 -1.438 7.760 1.00 0.00 C ATOM 261 CG TYR A 19 -7.430 -1.741 8.305 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.971 -1.133 9.467 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.588 -2.637 7.658 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.713 -1.407 9.967 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.328 -2.918 8.152 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.896 -2.300 9.307 1.00 0.00 C ATOM 267 OH TYR A 19 -3.642 -2.576 9.803 1.00 0.00 O ATOM 0 HA TYR A 19 -9.669 -0.390 9.428 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -9.104 -2.236 7.079 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.764 -0.519 7.175 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.609 -0.434 9.988 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.924 -3.122 6.753 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.371 -0.924 10.870 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.686 -3.617 7.637 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.196 -3.226 9.221 1.00 0.00 H new ATOM 277 N ASP A 20 -11.776 -2.247 7.685 1.00 0.00 N ATOM 278 CA ASP A 20 -13.086 -2.244 7.043 1.00 0.00 C ATOM 279 C ASP A 20 -14.115 -1.525 7.911 1.00 0.00 C ATOM 280 O ASP A 20 -14.979 -0.813 7.403 1.00 0.00 O ATOM 281 CB ASP A 20 -13.545 -3.676 6.766 1.00 0.00 C ATOM 282 CG ASP A 20 -12.922 -4.251 5.509 1.00 0.00 C ATOM 283 OD1 ASP A 20 -11.757 -3.910 5.216 1.00 0.00 O ATOM 284 OD2 ASP A 20 -13.600 -5.040 4.818 1.00 0.00 O ATOM 0 H ASP A 20 -11.314 -3.156 7.698 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.999 -1.710 6.097 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.289 -4.308 7.617 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.631 -3.694 6.671 1.00 0.00 H new ATOM 289 N GLU A 21 -14.014 -1.720 9.222 1.00 0.00 N ATOM 290 CA GLU A 21 -14.937 -1.092 10.160 1.00 0.00 C ATOM 291 C GLU A 21 -14.769 0.425 10.156 1.00 0.00 C ATOM 292 O GLU A 21 -15.740 1.168 10.305 1.00 0.00 O ATOM 293 CB GLU A 21 -14.714 -1.637 11.572 1.00 0.00 C ATOM 294 CG GLU A 21 -15.359 -0.793 12.659 1.00 0.00 C ATOM 295 CD GLU A 21 -14.998 -1.264 14.055 1.00 0.00 C ATOM 296 OE1 GLU A 21 -13.880 -1.792 14.231 1.00 0.00 O ATOM 297 OE2 GLU A 21 -15.834 -1.107 14.969 1.00 0.00 O ATOM 0 H GLU A 21 -13.303 -2.307 9.658 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.953 -1.329 9.843 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -15.110 -2.651 11.628 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.643 -1.702 11.762 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.050 0.245 12.539 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.442 -0.819 12.539 1.00 0.00 H new ATOM 304 N ILE A 22 -13.531 0.876 9.985 1.00 0.00 N ATOM 305 CA ILE A 22 -13.236 2.304 9.961 1.00 0.00 C ATOM 306 C ILE A 22 -13.803 2.962 8.708 1.00 0.00 C ATOM 307 O ILE A 22 -14.210 4.123 8.735 1.00 0.00 O ATOM 308 CB ILE A 22 -11.719 2.566 10.023 1.00 0.00 C ATOM 309 CG1 ILE A 22 -11.123 1.944 11.287 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.438 4.060 9.977 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.611 1.951 11.309 1.00 0.00 C ATOM 0 H ILE A 22 -12.717 0.274 9.861 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.709 2.739 10.842 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.249 2.101 9.157 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.493 2.485 12.158 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.475 0.916 11.377 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.362 4.229 10.022 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.833 4.476 9.050 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.917 4.547 10.826 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.258 1.495 12.234 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.232 1.385 10.458 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.251 2.978 11.251 1.00 0.00 H new ATOM 323 N ALA A 23 -13.829 2.211 7.612 1.00 0.00 N ATOM 324 CA ALA A 23 -14.351 2.720 6.350 1.00 0.00 C ATOM 325 C ALA A 23 -15.696 2.085 6.016 1.00 0.00 C ATOM 326 O ALA A 23 -16.023 1.874 4.848 1.00 0.00 O ATOM 327 CB ALA A 23 -13.354 2.469 5.227 1.00 0.00 C ATOM 0 H ALA A 23 -13.495 1.248 7.573 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.502 3.794 6.455 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.757 2.854 4.290 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.416 2.975 5.454 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.175 1.398 5.132 1.00 0.00 H new ATOM 333 N LYS A 24 -16.475 1.781 7.049 1.00 0.00 N ATOM 334 CA LYS A 24 -17.786 1.171 6.867 1.00 0.00 C ATOM 335 C LYS A 24 -18.699 2.078 6.049 1.00 0.00 C ATOM 336 O LYS A 24 -19.408 1.616 5.154 1.00 0.00 O ATOM 337 CB LYS A 24 -18.427 0.875 8.225 1.00 0.00 C ATOM 338 CG LYS A 24 -18.188 -0.543 8.714 1.00 0.00 C ATOM 339 CD LYS A 24 -18.233 -0.625 10.231 1.00 0.00 C ATOM 340 CE LYS A 24 -19.664 -0.608 10.747 1.00 0.00 C ATOM 341 NZ LYS A 24 -20.429 -1.806 10.302 1.00 0.00 N ATOM 0 H LYS A 24 -16.220 1.948 8.022 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.651 0.235 6.324 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -18.036 1.576 8.963 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.501 1.051 8.157 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -18.942 -1.207 8.290 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.219 -0.893 8.358 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.736 -1.537 10.562 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -17.681 0.212 10.658 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -19.657 -0.566 11.836 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -20.166 0.294 10.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -21.225 -1.971 10.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.793 -1.648 9.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -19.804 -2.637 10.303 1.00 0.00 H new ATOM 355 N ASP A 25 -18.677 3.369 6.360 1.00 0.00 N ATOM 356 CA ASP A 25 -19.501 4.341 5.652 1.00 0.00 C ATOM 357 C ASP A 25 -18.758 4.906 4.445 1.00 0.00 C ATOM 358 O ASP A 25 -19.372 5.287 3.448 1.00 0.00 O ATOM 359 CB ASP A 25 -19.910 5.476 6.592 1.00 0.00 C ATOM 360 CG ASP A 25 -20.803 4.999 7.720 1.00 0.00 C ATOM 361 OD1 ASP A 25 -20.269 4.467 8.715 1.00 0.00 O ATOM 362 OD2 ASP A 25 -22.037 5.157 7.608 1.00 0.00 O ATOM 0 H ASP A 25 -18.097 3.767 7.099 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.398 3.832 5.299 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -19.016 5.937 7.011 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -20.429 6.247 6.022 1.00 0.00 H new ATOM 367 N TRP A 26 -17.435 4.959 4.543 1.00 0.00 N ATOM 368 CA TRP A 26 -16.609 5.480 3.460 1.00 0.00 C ATOM 369 C TRP A 26 -16.962 4.811 2.136 1.00 0.00 C ATOM 370 O TRP A 26 -16.935 3.587 2.005 1.00 0.00 O ATOM 371 CB TRP A 26 -15.127 5.266 3.773 1.00 0.00 C ATOM 372 CG TRP A 26 -14.707 5.853 5.087 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.522 6.390 6.042 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.371 5.963 5.588 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.772 6.828 7.108 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.450 6.577 6.854 1.00 0.00 C ATOM 377 CE3 TRP A 26 -12.115 5.602 5.093 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.321 6.836 7.627 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.996 5.861 5.861 1.00 0.00 C ATOM 380 CH2 TRP A 26 -11.105 6.472 7.117 1.00 0.00 C ATOM 0 H TRP A 26 -16.911 4.648 5.361 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.804 6.549 3.370 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.914 4.197 3.776 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.527 5.708 2.977 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.597 6.460 5.971 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.141 7.268 7.951 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -12.021 5.129 4.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.403 7.308 8.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -10.021 5.588 5.487 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.211 6.659 7.694 1.00 0.00 H new ATOM 391 N PRO A 27 -17.302 5.630 1.130 1.00 0.00 N ATOM 392 CA PRO A 27 -17.667 5.139 -0.202 1.00 0.00 C ATOM 393 C PRO A 27 -16.474 4.555 -0.951 1.00 0.00 C ATOM 394 O PRO A 27 -15.346 5.028 -0.810 1.00 0.00 O ATOM 395 CB PRO A 27 -18.183 6.393 -0.914 1.00 0.00 C ATOM 396 CG PRO A 27 -17.511 7.526 -0.219 1.00 0.00 C ATOM 397 CD PRO A 27 -17.356 7.099 1.215 1.00 0.00 C ATOM 0 HA PRO A 27 -18.396 4.330 -0.152 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.935 6.376 -1.975 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.268 6.471 -0.842 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.542 7.740 -0.669 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.105 8.437 -0.293 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.450 7.509 1.661 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.193 7.436 1.827 1.00 0.00 H new ATOM 405 N LYS A 28 -16.730 3.523 -1.749 1.00 0.00 N ATOM 406 CA LYS A 28 -15.678 2.874 -2.523 1.00 0.00 C ATOM 407 C LYS A 28 -14.975 3.876 -3.432 1.00 0.00 C ATOM 408 O LYS A 28 -13.759 3.815 -3.618 1.00 0.00 O ATOM 409 CB LYS A 28 -16.262 1.733 -3.359 1.00 0.00 C ATOM 410 CG LYS A 28 -16.326 0.408 -2.619 1.00 0.00 C ATOM 411 CD LYS A 28 -14.955 -0.237 -2.510 1.00 0.00 C ATOM 412 CE LYS A 28 -14.506 -0.821 -3.840 1.00 0.00 C ATOM 413 NZ LYS A 28 -15.386 -1.939 -4.280 1.00 0.00 N ATOM 0 H LYS A 28 -17.658 3.118 -1.876 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.946 2.467 -1.825 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.266 2.008 -3.683 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.660 1.608 -4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.735 0.567 -1.621 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -17.006 -0.267 -3.138 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.229 0.503 -2.173 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.981 -1.024 -1.756 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.506 -0.038 -4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.480 -1.179 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.883 -2.522 -4.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.639 -2.525 -3.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.251 -1.552 -4.709 1.00 0.00 H new ATOM 427 N LYS A 29 -15.746 4.799 -3.997 1.00 0.00 N ATOM 428 CA LYS A 29 -15.197 5.817 -4.885 1.00 0.00 C ATOM 429 C LYS A 29 -15.668 7.209 -4.474 1.00 0.00 C ATOM 430 O LYS A 29 -16.827 7.400 -4.107 1.00 0.00 O ATOM 431 CB LYS A 29 -15.607 5.535 -6.332 1.00 0.00 C ATOM 432 CG LYS A 29 -14.743 4.490 -7.016 1.00 0.00 C ATOM 433 CD LYS A 29 -14.531 4.816 -8.485 1.00 0.00 C ATOM 434 CE LYS A 29 -13.237 4.214 -9.009 1.00 0.00 C ATOM 435 NZ LYS A 29 -13.329 3.874 -10.456 1.00 0.00 N ATOM 0 H LYS A 29 -16.754 4.863 -3.855 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.110 5.783 -4.808 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -16.645 5.203 -6.349 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -15.560 6.463 -6.902 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.778 4.429 -6.513 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -15.213 3.511 -6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.371 4.438 -9.067 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.511 5.897 -8.619 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.420 4.918 -8.853 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.998 3.316 -8.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.427 3.466 -10.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.092 3.183 -10.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.532 4.735 -11.003 1.00 0.00 H new ATOM 449 N VAL A 30 -14.761 8.179 -4.540 1.00 0.00 N ATOM 450 CA VAL A 30 -15.084 9.553 -4.178 1.00 0.00 C ATOM 451 C VAL A 30 -14.897 10.493 -5.364 1.00 0.00 C ATOM 452 O VAL A 30 -14.121 10.211 -6.277 1.00 0.00 O ATOM 453 CB VAL A 30 -14.214 10.044 -3.005 1.00 0.00 C ATOM 454 CG1 VAL A 30 -12.756 10.141 -3.427 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.719 11.384 -2.492 1.00 0.00 C ATOM 0 H VAL A 30 -13.797 8.038 -4.841 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.130 9.562 -3.873 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.286 9.320 -2.193 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.156 10.489 -2.586 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.403 9.159 -3.743 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.663 10.844 -4.255 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.093 11.716 -1.664 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.678 12.120 -3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.748 11.278 -2.149 1.00 0.00 H new ATOM 465 N LYS A 31 -15.612 11.612 -5.343 1.00 0.00 N ATOM 466 CA LYS A 31 -15.525 12.597 -6.415 1.00 0.00 C ATOM 467 C LYS A 31 -14.785 13.846 -5.948 1.00 0.00 C ATOM 468 O LYS A 31 -15.399 14.877 -5.674 1.00 0.00 O ATOM 469 CB LYS A 31 -16.925 12.973 -6.905 1.00 0.00 C ATOM 470 CG LYS A 31 -16.923 14.021 -8.005 1.00 0.00 C ATOM 471 CD LYS A 31 -16.932 13.383 -9.384 1.00 0.00 C ATOM 472 CE LYS A 31 -15.523 13.211 -9.928 1.00 0.00 C ATOM 473 NZ LYS A 31 -15.514 12.478 -11.224 1.00 0.00 N ATOM 0 H LYS A 31 -16.259 11.860 -4.595 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.966 12.152 -7.238 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.426 12.076 -7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.508 13.344 -6.062 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.795 14.666 -7.896 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.043 14.655 -7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -17.425 12.412 -9.333 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.514 14.001 -10.068 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -15.063 14.190 -10.062 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -14.917 12.671 -9.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -14.804 12.900 -11.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -15.278 11.479 -11.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.453 12.542 -11.666 1.00 0.00 H new ATOM 487 N HIS A 32 -13.462 13.747 -5.861 1.00 0.00 N ATOM 488 CA HIS A 32 -12.638 14.871 -5.429 1.00 0.00 C ATOM 489 C HIS A 32 -12.772 16.045 -6.394 1.00 0.00 C ATOM 490 O HIS A 32 -13.144 15.869 -7.554 1.00 0.00 O ATOM 491 CB HIS A 32 -11.174 14.446 -5.324 1.00 0.00 C ATOM 492 CG HIS A 32 -10.341 15.368 -4.488 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.557 16.368 -5.024 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.173 15.439 -3.147 1.00 0.00 C ATOM 495 CE1 HIS A 32 -8.943 17.013 -4.048 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.300 16.469 -2.899 1.00 0.00 N ATOM 0 H HIS A 32 -12.938 12.901 -6.084 1.00 0.00 H new ATOM 0 HA HIS A 32 -12.987 15.190 -4.447 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.125 13.442 -4.902 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.747 14.392 -6.326 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.466 16.577 -6.018 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.639 14.803 -2.409 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.264 17.844 -4.169 1.00 0.00 H new ATOM 504 N VAL A 33 -12.466 17.243 -5.907 1.00 0.00 N ATOM 505 CA VAL A 33 -12.552 18.446 -6.726 1.00 0.00 C ATOM 506 C VAL A 33 -11.316 18.602 -7.604 1.00 0.00 C ATOM 507 O VAL A 33 -11.421 18.866 -8.803 1.00 0.00 O ATOM 508 CB VAL A 33 -12.712 19.707 -5.856 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.522 19.866 -4.921 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.880 20.940 -6.731 1.00 0.00 C ATOM 0 H VAL A 33 -12.156 17.406 -4.949 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.433 18.336 -7.359 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.610 19.595 -5.248 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.653 20.762 -4.315 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.452 18.994 -4.270 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.608 19.955 -5.508 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.992 21.822 -6.100 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -12.002 21.058 -7.366 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.767 20.826 -7.355 1.00 0.00 H new ATOM 520 N LEU A 34 -10.143 18.437 -7.001 1.00 0.00 N ATOM 521 CA LEU A 34 -8.885 18.558 -7.729 1.00 0.00 C ATOM 522 C LEU A 34 -8.781 17.495 -8.818 1.00 0.00 C ATOM 523 O LEU A 34 -8.062 17.669 -9.803 1.00 0.00 O ATOM 524 CB LEU A 34 -7.703 18.435 -6.766 1.00 0.00 C ATOM 525 CG LEU A 34 -7.375 19.680 -5.943 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.482 19.322 -4.765 1.00 0.00 C ATOM 527 CD2 LEU A 34 -6.712 20.737 -6.815 1.00 0.00 C ATOM 0 H LEU A 34 -10.037 18.219 -6.010 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.860 19.540 -8.202 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.904 17.613 -6.079 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.819 18.161 -7.341 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.307 20.090 -5.554 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.259 20.221 -4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.993 18.601 -4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.553 18.886 -5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.486 21.616 -6.212 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.789 20.337 -7.234 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.386 21.016 -7.625 1.00 0.00 H new ATOM 539 N HIS A 35 -9.506 16.396 -8.636 1.00 0.00 N ATOM 540 CA HIS A 35 -9.497 15.306 -9.606 1.00 0.00 C ATOM 541 C HIS A 35 -10.899 15.055 -10.153 1.00 0.00 C ATOM 542 O HIS A 35 -11.216 13.949 -10.590 1.00 0.00 O ATOM 543 CB HIS A 35 -8.951 14.029 -8.965 1.00 0.00 C ATOM 544 CG HIS A 35 -8.218 13.144 -9.924 1.00 0.00 C ATOM 545 ND1 HIS A 35 -6.957 13.432 -10.401 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.575 11.969 -10.495 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.570 12.475 -11.224 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.534 11.574 -11.299 1.00 0.00 N ATOM 0 H HIS A 35 -10.106 16.236 -7.827 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.849 15.594 -10.434 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.281 14.300 -8.149 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.778 13.470 -8.527 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.408 14.256 -10.156 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.505 11.441 -10.346 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.626 12.435 -11.747 1.00 0.00 H new ATOM 556 N GLU A 36 -11.734 16.089 -10.125 1.00 0.00 N ATOM 557 CA GLU A 36 -13.102 15.979 -10.617 1.00 0.00 C ATOM 558 C GLU A 36 -13.164 15.094 -11.859 1.00 0.00 C ATOM 559 O GLU A 36 -14.151 14.396 -12.087 1.00 0.00 O ATOM 560 CB GLU A 36 -13.666 17.365 -10.937 1.00 0.00 C ATOM 561 CG GLU A 36 -12.917 18.086 -12.045 1.00 0.00 C ATOM 562 CD GLU A 36 -13.692 19.265 -12.601 1.00 0.00 C ATOM 563 OE1 GLU A 36 -14.037 20.172 -11.815 1.00 0.00 O ATOM 564 OE2 GLU A 36 -13.953 19.280 -13.822 1.00 0.00 O ATOM 0 H GLU A 36 -11.487 17.012 -9.767 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.706 15.521 -9.834 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.713 17.265 -11.223 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.639 17.976 -10.035 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.957 18.434 -11.663 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -12.703 17.384 -12.851 1.00 0.00 H new ATOM 571 N GLU A 37 -12.102 15.130 -12.658 1.00 0.00 N ATOM 572 CA GLU A 37 -12.037 14.333 -13.877 1.00 0.00 C ATOM 573 C GLU A 37 -12.652 12.954 -13.658 1.00 0.00 C ATOM 574 O GLU A 37 -13.526 12.525 -14.412 1.00 0.00 O ATOM 575 CB GLU A 37 -10.586 14.189 -14.341 1.00 0.00 C ATOM 576 CG GLU A 37 -10.020 15.450 -14.972 1.00 0.00 C ATOM 577 CD GLU A 37 -11.033 16.174 -15.837 1.00 0.00 C ATOM 578 OE1 GLU A 37 -11.687 15.509 -16.668 1.00 0.00 O ATOM 579 OE2 GLU A 37 -11.173 17.406 -15.684 1.00 0.00 O ATOM 0 H GLU A 37 -11.276 15.702 -12.483 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.608 14.848 -14.649 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.967 13.910 -13.488 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.523 13.373 -15.061 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.673 16.121 -14.186 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.151 15.191 -15.576 1.00 0.00 H new ATOM 586 N HIS A 38 -12.188 12.263 -12.622 1.00 0.00 N ATOM 587 CA HIS A 38 -12.692 10.932 -12.303 1.00 0.00 C ATOM 588 C HIS A 38 -12.806 10.740 -10.794 1.00 0.00 C ATOM 589 O HIS A 38 -12.182 11.465 -10.019 1.00 0.00 O ATOM 590 CB HIS A 38 -11.777 9.861 -12.897 1.00 0.00 C ATOM 591 CG HIS A 38 -11.068 10.301 -14.141 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.695 10.282 -14.272 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.550 10.773 -15.314 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.364 10.725 -15.472 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.471 11.029 -16.124 1.00 0.00 N ATOM 0 H HIS A 38 -11.464 12.603 -11.989 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.686 10.834 -12.740 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.037 9.572 -12.150 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.368 8.973 -13.121 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -9.038 9.974 -13.555 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.590 10.921 -15.566 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.359 10.822 -15.855 1.00 0.00 H new ATOM 603 N GLU A 39 -13.607 9.762 -10.385 1.00 0.00 N ATOM 604 CA GLU A 39 -13.803 9.478 -8.968 1.00 0.00 C ATOM 605 C GLU A 39 -12.762 8.481 -8.464 1.00 0.00 C ATOM 606 O GLU A 39 -12.780 7.307 -8.834 1.00 0.00 O ATOM 607 CB GLU A 39 -15.210 8.929 -8.725 1.00 0.00 C ATOM 608 CG GLU A 39 -16.304 9.973 -8.872 1.00 0.00 C ATOM 609 CD GLU A 39 -17.627 9.518 -8.285 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.640 9.100 -7.109 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.647 9.581 -9.002 1.00 0.00 O ATOM 0 H GLU A 39 -14.131 9.153 -11.014 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.685 10.411 -8.417 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.399 8.115 -9.425 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.257 8.504 -7.722 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -15.990 10.894 -8.381 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.440 10.205 -9.928 1.00 0.00 H new ATOM 618 N LEU A 40 -11.856 8.959 -7.618 1.00 0.00 N ATOM 619 CA LEU A 40 -10.807 8.111 -7.062 1.00 0.00 C ATOM 620 C LEU A 40 -11.395 6.835 -6.469 1.00 0.00 C ATOM 621 O LEU A 40 -12.575 6.785 -6.126 1.00 0.00 O ATOM 622 CB LEU A 40 -10.024 8.872 -5.991 1.00 0.00 C ATOM 623 CG LEU A 40 -9.421 10.209 -6.422 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.885 10.120 -7.843 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.454 11.321 -6.309 1.00 0.00 C ATOM 0 H LEU A 40 -11.827 9.928 -7.302 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.130 7.835 -7.871 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.686 9.051 -5.144 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.218 8.231 -5.635 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.590 10.442 -5.756 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.460 11.081 -8.132 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.113 9.352 -7.893 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.697 9.863 -8.523 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -10.007 12.265 -6.620 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.305 11.094 -6.951 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.790 11.401 -5.275 1.00 0.00 H new ATOM 637 N GLU A 41 -10.562 5.806 -6.349 1.00 0.00 N ATOM 638 CA GLU A 41 -11.000 4.530 -5.795 1.00 0.00 C ATOM 639 C GLU A 41 -10.251 4.212 -4.504 1.00 0.00 C ATOM 640 O GLU A 41 -9.040 3.992 -4.513 1.00 0.00 O ATOM 641 CB GLU A 41 -10.784 3.407 -6.812 1.00 0.00 C ATOM 642 CG GLU A 41 -11.791 2.275 -6.691 1.00 0.00 C ATOM 643 CD GLU A 41 -11.820 1.386 -7.919 1.00 0.00 C ATOM 644 OE1 GLU A 41 -11.422 1.861 -9.003 1.00 0.00 O ATOM 645 OE2 GLU A 41 -12.241 0.217 -7.796 1.00 0.00 O ATOM 0 H GLU A 41 -9.581 5.831 -6.628 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.063 4.607 -5.569 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -10.837 3.824 -7.818 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.779 3.003 -6.687 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.550 1.672 -5.816 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.784 2.693 -6.526 1.00 0.00 H new ATOM 652 N LEU A 42 -10.982 4.190 -3.394 1.00 0.00 N ATOM 653 CA LEU A 42 -10.389 3.899 -2.093 1.00 0.00 C ATOM 654 C LEU A 42 -9.507 2.657 -2.162 1.00 0.00 C ATOM 655 O LEU A 42 -10.000 1.529 -2.120 1.00 0.00 O ATOM 656 CB LEU A 42 -11.484 3.704 -1.044 1.00 0.00 C ATOM 657 CG LEU A 42 -11.028 3.736 0.416 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.573 5.134 0.802 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.146 3.264 1.334 1.00 0.00 C ATOM 0 H LEU A 42 -11.986 4.370 -3.369 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.767 4.747 -1.807 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.237 4.479 -1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.972 2.747 -1.231 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.182 3.057 0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.252 5.138 1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.741 5.435 0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.399 5.834 0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.804 3.293 2.369 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -13.011 3.917 1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.425 2.243 1.073 1.00 0.00 H new ATOM 671 N THR A 43 -8.199 2.870 -2.267 1.00 0.00 N ATOM 672 CA THR A 43 -7.248 1.768 -2.341 1.00 0.00 C ATOM 673 C THR A 43 -6.462 1.632 -1.041 1.00 0.00 C ATOM 674 O THR A 43 -6.033 2.628 -0.458 1.00 0.00 O ATOM 675 CB THR A 43 -6.260 1.955 -3.508 1.00 0.00 C ATOM 676 OG1 THR A 43 -6.958 1.887 -4.756 1.00 0.00 O ATOM 677 CG2 THR A 43 -5.171 0.894 -3.471 1.00 0.00 C ATOM 0 H THR A 43 -7.774 3.797 -2.303 1.00 0.00 H new ATOM 0 HA THR A 43 -7.828 0.861 -2.509 1.00 0.00 H new ATOM 0 HB THR A 43 -5.793 2.935 -3.406 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.675 2.555 -4.766 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.486 1.047 -4.305 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.622 0.968 -2.532 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.623 -0.095 -3.550 1.00 0.00 H new ATOM 685 N ARG A 44 -6.277 0.395 -0.594 1.00 0.00 N ATOM 686 CA ARG A 44 -5.543 0.129 0.637 1.00 0.00 C ATOM 687 C ARG A 44 -4.057 0.429 0.460 1.00 0.00 C ATOM 688 O ARG A 44 -3.350 -0.282 -0.254 1.00 0.00 O ATOM 689 CB ARG A 44 -5.732 -1.327 1.065 1.00 0.00 C ATOM 690 CG ARG A 44 -6.977 -1.557 1.906 1.00 0.00 C ATOM 691 CD ARG A 44 -6.838 -0.939 3.289 1.00 0.00 C ATOM 692 NE ARG A 44 -5.985 -1.739 4.163 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.669 -1.578 4.253 1.00 0.00 C ATOM 694 NH1 ARG A 44 -4.060 -0.651 3.527 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.960 -2.345 5.072 1.00 0.00 N ATOM 0 H ARG A 44 -6.625 -0.439 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.939 0.783 1.414 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.784 -1.955 0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.857 -1.647 1.631 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.843 -1.129 1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.160 -2.627 2.001 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.423 0.065 3.197 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.825 -0.836 3.741 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.423 -2.461 4.736 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.602 -0.059 2.897 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.050 -0.530 3.598 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.425 -3.059 5.633 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.950 -2.221 5.140 1.00 0.00 H new ATOM 709 N VAL A 45 -3.590 1.488 1.114 1.00 0.00 N ATOM 710 CA VAL A 45 -2.189 1.882 1.029 1.00 0.00 C ATOM 711 C VAL A 45 -1.579 2.046 2.416 1.00 0.00 C ATOM 712 O VAL A 45 -2.196 2.623 3.311 1.00 0.00 O ATOM 713 CB VAL A 45 -2.023 3.200 0.248 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.562 3.620 0.215 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.578 3.058 -1.161 1.00 0.00 C ATOM 0 H VAL A 45 -4.162 2.088 1.708 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.668 1.085 0.498 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.589 3.979 0.759 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.464 4.553 -0.341 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.202 3.765 1.234 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.029 2.844 -0.272 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.452 3.998 -1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.042 2.266 -1.685 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.638 2.807 -1.111 1.00 0.00 H new ATOM 725 N GLN A 46 -0.365 1.534 2.587 1.00 0.00 N ATOM 726 CA GLN A 46 0.329 1.624 3.867 1.00 0.00 C ATOM 727 C GLN A 46 0.747 3.061 4.160 1.00 0.00 C ATOM 728 O GLN A 46 0.531 3.570 5.260 1.00 0.00 O ATOM 729 CB GLN A 46 1.557 0.712 3.870 1.00 0.00 C ATOM 730 CG GLN A 46 2.444 0.892 5.091 1.00 0.00 C ATOM 731 CD GLN A 46 3.902 0.592 4.802 1.00 0.00 C ATOM 732 OE1 GLN A 46 4.220 -0.272 3.985 1.00 0.00 O ATOM 733 NE2 GLN A 46 4.798 1.306 5.473 1.00 0.00 N ATOM 0 H GLN A 46 0.159 1.053 1.856 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.358 1.299 4.648 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.229 -0.326 3.819 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.145 0.905 2.972 1.00 0.00 H new ATOM 0 HG2 GLN A 46 2.353 1.916 5.454 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.094 0.238 5.890 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.490 2.013 6.141 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.794 1.148 5.320 1.00 0.00 H new ATOM 742 N VAL A 47 1.348 3.711 3.168 1.00 0.00 N ATOM 743 CA VAL A 47 1.796 5.090 3.319 1.00 0.00 C ATOM 744 C VAL A 47 1.803 5.816 1.978 1.00 0.00 C ATOM 745 O VAL A 47 2.091 5.220 0.940 1.00 0.00 O ATOM 746 CB VAL A 47 3.206 5.158 3.934 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.841 6.515 3.668 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.150 4.870 5.427 1.00 0.00 C ATOM 0 H VAL A 47 1.536 3.304 2.252 1.00 0.00 H new ATOM 0 HA VAL A 47 1.091 5.580 3.990 1.00 0.00 H new ATOM 0 HB VAL A 47 3.826 4.395 3.463 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.837 6.544 4.110 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.917 6.677 2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.225 7.298 4.110 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.155 4.922 5.846 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.514 5.608 5.916 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.740 3.873 5.590 1.00 0.00 H new ATOM 758 N TYR A 48 1.486 7.105 2.007 1.00 0.00 N ATOM 759 CA TYR A 48 1.454 7.913 0.794 1.00 0.00 C ATOM 760 C TYR A 48 1.518 9.400 1.127 1.00 0.00 C ATOM 761 O TYR A 48 1.676 9.783 2.287 1.00 0.00 O ATOM 762 CB TYR A 48 0.187 7.613 -0.010 1.00 0.00 C ATOM 763 CG TYR A 48 -1.091 7.899 0.745 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.516 7.066 1.773 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.874 9.003 0.431 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.683 7.323 2.465 1.00 0.00 C ATOM 767 CE2 TYR A 48 -3.043 9.269 1.119 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.443 8.425 2.134 1.00 0.00 C ATOM 769 OH TYR A 48 -4.606 8.686 2.822 1.00 0.00 O ATOM 0 H TYR A 48 1.247 7.614 2.858 1.00 0.00 H new ATOM 0 HA TYR A 48 2.327 7.656 0.194 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.199 8.205 -0.925 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.196 6.565 -0.309 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.923 6.202 2.035 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.564 9.665 -0.364 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.999 6.665 3.261 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.639 10.132 0.863 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.978 7.847 3.166 1.00 0.00 H new ATOM 779 N THR A 49 1.393 10.236 0.101 1.00 0.00 N ATOM 780 CA THR A 49 1.437 11.681 0.282 1.00 0.00 C ATOM 781 C THR A 49 0.234 12.354 -0.370 1.00 0.00 C ATOM 782 O THR A 49 0.141 12.430 -1.595 1.00 0.00 O ATOM 783 CB THR A 49 2.728 12.282 -0.305 1.00 0.00 C ATOM 784 OG1 THR A 49 3.864 11.535 0.144 1.00 0.00 O ATOM 785 CG2 THR A 49 2.880 13.740 0.102 1.00 0.00 C ATOM 0 H THR A 49 1.260 9.936 -0.865 1.00 0.00 H new ATOM 0 HA THR A 49 1.415 11.866 1.356 1.00 0.00 H new ATOM 0 HB THR A 49 2.666 12.230 -1.392 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.681 11.922 -0.235 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.799 14.143 -0.324 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.028 14.311 -0.266 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.922 13.812 1.189 1.00 0.00 H new ATOM 793 N CYS A 50 -0.685 12.842 0.456 1.00 0.00 N ATOM 794 CA CYS A 50 -1.883 13.509 -0.040 1.00 0.00 C ATOM 795 C CYS A 50 -1.530 14.837 -0.705 1.00 0.00 C ATOM 796 O CYS A 50 -0.808 15.656 -0.135 1.00 0.00 O ATOM 797 CB CYS A 50 -2.871 13.746 1.104 1.00 0.00 C ATOM 798 SG CYS A 50 -4.411 14.576 0.597 1.00 0.00 S ATOM 0 H CYS A 50 -0.623 12.788 1.473 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.347 12.862 -0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.120 12.787 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.383 14.346 1.872 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.432 13.911 1.050 1.00 0.00 H new ATOM 803 N ASP A 51 -2.043 15.042 -1.912 1.00 0.00 N ATOM 804 CA ASP A 51 -1.784 16.270 -2.655 1.00 0.00 C ATOM 805 C ASP A 51 -2.915 17.274 -2.456 1.00 0.00 C ATOM 806 O ASP A 51 -3.233 18.054 -3.354 1.00 0.00 O ATOM 807 CB ASP A 51 -1.613 15.964 -4.143 1.00 0.00 C ATOM 808 CG ASP A 51 -0.719 16.970 -4.842 1.00 0.00 C ATOM 809 OD1 ASP A 51 -0.570 18.094 -4.319 1.00 0.00 O ATOM 810 OD2 ASP A 51 -0.168 16.633 -5.911 1.00 0.00 O ATOM 0 H ASP A 51 -2.641 14.374 -2.398 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.862 16.709 -2.274 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -1.192 14.965 -4.260 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -2.591 15.956 -4.624 1.00 0.00 H new ATOM 815 N LYS A 52 -3.521 17.249 -1.274 1.00 0.00 N ATOM 816 CA LYS A 52 -4.617 18.156 -0.955 1.00 0.00 C ATOM 817 C LYS A 52 -4.310 18.960 0.304 1.00 0.00 C ATOM 818 O LYS A 52 -4.450 20.183 0.322 1.00 0.00 O ATOM 819 CB LYS A 52 -5.918 17.372 -0.769 1.00 0.00 C ATOM 820 CG LYS A 52 -7.154 18.252 -0.697 1.00 0.00 C ATOM 821 CD LYS A 52 -8.324 17.520 -0.062 1.00 0.00 C ATOM 822 CE LYS A 52 -9.580 18.378 -0.053 1.00 0.00 C ATOM 823 NZ LYS A 52 -9.693 19.183 1.195 1.00 0.00 N ATOM 0 H LYS A 52 -3.271 16.609 -0.520 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.735 18.850 -1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.030 16.669 -1.595 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.849 16.782 0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.929 19.150 -0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.429 18.578 -1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.517 16.597 -0.608 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.067 17.238 0.959 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.571 19.044 -0.915 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.457 17.739 -0.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.562 19.754 1.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.728 18.546 2.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.869 19.812 1.278 1.00 0.00 H new ATOM 837 N CYS A 53 -3.889 18.265 1.356 1.00 0.00 N ATOM 838 CA CYS A 53 -3.561 18.913 2.620 1.00 0.00 C ATOM 839 C CYS A 53 -2.083 18.734 2.955 1.00 0.00 C ATOM 840 O CYS A 53 -1.616 19.181 4.002 1.00 0.00 O ATOM 841 CB CYS A 53 -4.424 18.344 3.748 1.00 0.00 C ATOM 842 SG CYS A 53 -4.161 16.569 4.062 1.00 0.00 S ATOM 0 H CYS A 53 -3.767 17.252 1.358 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.766 19.979 2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.218 18.898 4.664 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.474 18.508 3.506 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.231 15.907 3.736 1.00 0.00 H new ATOM 847 N GLU A 54 -1.354 18.076 2.059 1.00 0.00 N ATOM 848 CA GLU A 54 0.070 17.838 2.260 1.00 0.00 C ATOM 849 C GLU A 54 0.307 16.962 3.487 1.00 0.00 C ATOM 850 O GLU A 54 1.143 17.276 4.334 1.00 0.00 O ATOM 851 CB GLU A 54 0.815 19.165 2.416 1.00 0.00 C ATOM 852 CG GLU A 54 1.086 19.870 1.097 1.00 0.00 C ATOM 853 CD GLU A 54 2.403 19.451 0.472 1.00 0.00 C ATOM 854 OE1 GLU A 54 3.330 19.090 1.228 1.00 0.00 O ATOM 855 OE2 GLU A 54 2.506 19.484 -0.772 1.00 0.00 O ATOM 0 H GLU A 54 -1.726 17.699 1.188 1.00 0.00 H new ATOM 0 HA GLU A 54 0.452 17.316 1.383 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.233 19.826 3.058 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.763 18.982 2.922 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.274 19.657 0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.092 20.948 1.260 1.00 0.00 H new ATOM 862 N GLU A 55 -0.436 15.863 3.575 1.00 0.00 N ATOM 863 CA GLU A 55 -0.308 14.943 4.699 1.00 0.00 C ATOM 864 C GLU A 55 -0.116 13.511 4.211 1.00 0.00 C ATOM 865 O GLU A 55 -0.337 13.210 3.038 1.00 0.00 O ATOM 866 CB GLU A 55 -1.544 15.026 5.598 1.00 0.00 C ATOM 867 CG GLU A 55 -1.597 16.286 6.445 1.00 0.00 C ATOM 868 CD GLU A 55 -0.651 16.234 7.629 1.00 0.00 C ATOM 869 OE1 GLU A 55 0.553 15.979 7.417 1.00 0.00 O ATOM 870 OE2 GLU A 55 -1.116 16.448 8.769 1.00 0.00 O ATOM 0 H GLU A 55 -1.132 15.588 2.882 1.00 0.00 H new ATOM 0 HA GLU A 55 0.571 15.233 5.274 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.438 14.978 4.977 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.565 14.156 6.254 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.349 17.147 5.824 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.615 16.435 6.805 1.00 0.00 H new ATOM 877 N GLU A 56 0.298 12.632 5.119 1.00 0.00 N ATOM 878 CA GLU A 56 0.521 11.232 4.779 1.00 0.00 C ATOM 879 C GLU A 56 -0.509 10.336 5.461 1.00 0.00 C ATOM 880 O GLU A 56 -0.598 10.296 6.688 1.00 0.00 O ATOM 881 CB GLU A 56 1.933 10.804 5.185 1.00 0.00 C ATOM 882 CG GLU A 56 2.111 9.298 5.275 1.00 0.00 C ATOM 883 CD GLU A 56 3.356 8.903 6.045 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.400 9.564 5.863 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.288 7.932 6.828 1.00 0.00 O ATOM 0 H GLU A 56 0.485 12.865 6.094 1.00 0.00 H new ATOM 0 HA GLU A 56 0.413 11.125 3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.646 11.203 4.463 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.174 11.248 6.151 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.236 8.861 5.757 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.163 8.881 4.269 1.00 0.00 H new ATOM 892 N GLY A 57 -1.286 9.618 4.656 1.00 0.00 N ATOM 893 CA GLY A 57 -2.300 8.733 5.199 1.00 0.00 C ATOM 894 C GLY A 57 -1.769 7.340 5.471 1.00 0.00 C ATOM 895 O GLY A 57 -0.584 7.068 5.269 1.00 0.00 O ATOM 0 H GLY A 57 -1.231 9.633 3.638 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.690 9.157 6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.135 8.670 4.501 1.00 0.00 H new ATOM 899 N THR A 58 -2.645 6.453 5.931 1.00 0.00 N ATOM 900 CA THR A 58 -2.257 5.081 6.234 1.00 0.00 C ATOM 901 C THR A 58 -3.463 4.149 6.202 1.00 0.00 C ATOM 902 O THR A 58 -4.566 4.531 6.595 1.00 0.00 O ATOM 903 CB THR A 58 -1.581 4.980 7.615 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.373 5.656 8.598 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.185 5.583 7.579 1.00 0.00 C ATOM 0 H THR A 58 -3.629 6.660 6.102 1.00 0.00 H new ATOM 0 HA THR A 58 -1.545 4.777 5.466 1.00 0.00 H new ATOM 0 HB THR A 58 -1.497 3.926 7.879 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.938 5.586 9.473 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.273 5.500 8.565 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.424 5.048 6.850 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.250 6.634 7.296 1.00 0.00 H new ATOM 913 N ILE A 59 -3.246 2.925 5.733 1.00 0.00 N ATOM 914 CA ILE A 59 -4.316 1.938 5.652 1.00 0.00 C ATOM 915 C ILE A 59 -5.541 2.512 4.949 1.00 0.00 C ATOM 916 O ILE A 59 -6.663 2.053 5.164 1.00 0.00 O ATOM 917 CB ILE A 59 -4.727 1.437 7.049 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.493 1.000 7.842 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.720 0.291 6.930 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.681 -0.074 7.152 1.00 0.00 C ATOM 0 H ILE A 59 -2.340 2.593 5.403 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.928 1.099 5.074 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.209 2.255 7.585 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.858 1.868 8.018 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.810 0.634 8.819 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.001 -0.052 7.926 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.609 0.633 6.400 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -5.263 -0.531 6.379 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.822 -0.335 7.771 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.301 -0.958 7.000 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.334 0.296 6.187 1.00 0.00 H new ATOM 932 N TRP A 60 -5.318 3.515 4.108 1.00 0.00 N ATOM 933 CA TRP A 60 -6.404 4.150 3.371 1.00 0.00 C ATOM 934 C TRP A 60 -5.877 5.271 2.482 1.00 0.00 C ATOM 935 O TRP A 60 -5.068 6.092 2.916 1.00 0.00 O ATOM 936 CB TRP A 60 -7.451 4.702 4.341 1.00 0.00 C ATOM 937 CG TRP A 60 -8.428 3.667 4.812 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.832 3.447 6.097 1.00 0.00 C ATOM 939 CD2 TRP A 60 -9.121 2.712 4.002 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.735 2.412 6.135 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.930 1.944 4.863 1.00 0.00 C ATOM 942 CE3 TRP A 60 -9.139 2.431 2.633 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.745 0.916 4.398 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.949 1.409 2.173 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.743 0.662 3.053 1.00 0.00 C ATOM 0 H TRP A 60 -4.395 3.906 3.919 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.868 3.396 2.736 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.944 5.133 5.205 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.996 5.511 3.855 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.492 4.004 6.957 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -10.187 2.051 6.975 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.531 3.002 1.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.358 0.339 5.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.970 1.183 1.117 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.365 -0.130 2.663 1.00 0.00 H new ATOM 956 N SER A 61 -6.339 5.300 1.236 1.00 0.00 N ATOM 957 CA SER A 61 -5.910 6.318 0.285 1.00 0.00 C ATOM 958 C SER A 61 -6.643 6.163 -1.044 1.00 0.00 C ATOM 959 O SER A 61 -6.494 5.154 -1.734 1.00 0.00 O ATOM 960 CB SER A 61 -4.399 6.232 0.060 1.00 0.00 C ATOM 961 OG SER A 61 -3.894 7.443 -0.476 1.00 0.00 O ATOM 0 H SER A 61 -7.011 4.630 0.862 1.00 0.00 H new ATOM 0 HA SER A 61 -6.153 7.295 0.702 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.900 6.012 1.003 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.175 5.409 -0.619 1.00 0.00 H new ATOM 0 HG SER A 61 -3.171 7.777 0.095 1.00 0.00 H new ATOM 967 N TYR A 62 -7.435 7.170 -1.396 1.00 0.00 N ATOM 968 CA TYR A 62 -8.194 7.146 -2.641 1.00 0.00 C ATOM 969 C TYR A 62 -7.261 7.165 -3.848 1.00 0.00 C ATOM 970 O TYR A 62 -6.759 8.217 -4.244 1.00 0.00 O ATOM 971 CB TYR A 62 -9.150 8.338 -2.703 1.00 0.00 C ATOM 972 CG TYR A 62 -10.403 8.153 -1.878 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.375 7.234 -2.251 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.614 8.897 -0.723 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.522 7.062 -1.500 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.757 8.731 0.035 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.708 7.813 -0.358 1.00 0.00 C ATOM 978 OH TYR A 62 -13.848 7.644 0.393 1.00 0.00 O ATOM 0 H TYR A 62 -7.568 8.013 -0.837 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.773 6.223 -2.666 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.627 9.230 -2.359 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.431 8.514 -3.741 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.232 6.643 -3.144 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -9.872 9.617 -0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.269 6.344 -1.805 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.905 9.317 0.930 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.341 6.862 0.068 1.00 0.00 H new ATOM 988 N HIS A 63 -7.033 5.991 -4.430 1.00 0.00 N ATOM 989 CA HIS A 63 -6.161 5.871 -5.593 1.00 0.00 C ATOM 990 C HIS A 63 -6.979 5.710 -6.871 1.00 0.00 C ATOM 991 O HIS A 63 -8.053 5.107 -6.861 1.00 0.00 O ATOM 992 CB HIS A 63 -5.215 4.682 -5.427 1.00 0.00 C ATOM 993 CG HIS A 63 -4.411 4.379 -6.654 1.00 0.00 C ATOM 994 ND1 HIS A 63 -4.473 3.339 -7.519 1.00 0.00 N flip ATOM 995 CD2 HIS A 63 -3.402 5.198 -7.114 1.00 0.00 C flip ATOM 996 CE1 HIS A 63 -3.509 3.547 -8.475 1.00 0.00 C flip ATOM 997 NE2 HIS A 63 -2.878 4.676 -8.208 1.00 0.00 N flip ATOM 0 H HIS A 63 -7.440 5.110 -4.115 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.573 6.786 -5.671 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.536 4.882 -4.598 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.797 3.801 -5.157 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -5.116 2.549 -7.470 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -3.089 6.122 -6.652 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -3.301 2.894 -9.309 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.466 6.255 -7.969 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.149 6.173 -9.254 1.00 0.00 C ATOM 1007 C CYS A 64 -6.296 5.428 -10.277 1.00 0.00 C ATOM 1008 O CYS A 64 -5.207 5.877 -10.637 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.476 7.576 -9.771 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.009 7.621 -11.513 1.00 0.00 S ATOM 0 H CYS A 64 -5.579 6.758 -7.994 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.077 5.620 -9.110 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.262 8.006 -9.150 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.596 8.209 -9.655 1.00 0.00 H new ATOM 0 HG CYS A 64 -8.264 8.848 -11.857 1.00 0.00 H new ATOM 1015 N ASP A 65 -6.798 4.290 -10.741 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.084 3.483 -11.723 1.00 0.00 C ATOM 1017 C ASP A 65 -6.201 4.093 -13.116 1.00 0.00 C ATOM 1018 O ASP A 65 -6.284 3.376 -14.113 1.00 0.00 O ATOM 1019 CB ASP A 65 -6.627 2.053 -11.732 1.00 0.00 C ATOM 1020 CG ASP A 65 -5.736 1.100 -12.504 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -4.520 1.064 -12.222 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -6.255 0.389 -13.390 1.00 0.00 O ATOM 0 H ASP A 65 -7.697 3.905 -10.453 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.031 3.462 -11.442 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -6.729 1.700 -10.706 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.625 2.049 -12.171 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.207 5.421 -13.177 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.316 6.127 -14.448 1.00 0.00 C ATOM 1029 C GLU A 66 -5.312 7.274 -14.521 1.00 0.00 C ATOM 1030 O GLU A 66 -4.759 7.563 -15.583 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.736 6.665 -14.638 1.00 0.00 C ATOM 1032 CG GLU A 66 -8.147 6.795 -16.095 1.00 0.00 C ATOM 1033 CD GLU A 66 -9.533 7.388 -16.259 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -10.012 8.047 -15.312 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -10.140 7.193 -17.333 1.00 0.00 O ATOM 0 H GLU A 66 -6.138 6.029 -12.361 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.093 5.420 -15.247 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.437 6.004 -14.129 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.813 7.641 -14.159 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.424 7.421 -16.618 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.118 5.812 -16.566 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.081 7.924 -13.385 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.145 9.039 -13.319 1.00 0.00 C ATOM 1044 C CYS A 67 -3.185 8.874 -12.144 1.00 0.00 C ATOM 1045 O CYS A 67 -2.257 9.665 -11.972 1.00 0.00 O ATOM 1046 CB CYS A 67 -4.903 10.362 -13.190 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.527 10.370 -14.015 1.00 0.00 S ATOM 0 H CYS A 67 -5.530 7.697 -12.498 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.565 9.049 -14.242 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.043 10.587 -12.133 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.291 11.162 -13.608 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.399 10.959 -13.252 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.415 7.843 -11.340 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.571 7.573 -10.182 1.00 0.00 C ATOM 1054 C ASP A 68 -2.673 8.701 -9.160 1.00 0.00 C ATOM 1055 O ASP A 68 -1.660 9.202 -8.670 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.115 7.391 -10.616 1.00 0.00 C ATOM 1057 CG ASP A 68 -0.181 7.188 -9.440 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -0.104 6.049 -8.934 1.00 0.00 O ATOM 1059 OD2 ASP A 68 0.472 8.168 -9.024 1.00 0.00 O ATOM 0 H ASP A 68 -4.179 7.180 -11.469 1.00 0.00 H new ATOM 0 HA ASP A 68 -2.921 6.652 -9.716 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -1.043 6.534 -11.285 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.796 8.266 -11.183 1.00 0.00 H new ATOM 1064 N PHE A 69 -3.901 9.096 -8.843 1.00 0.00 N ATOM 1065 CA PHE A 69 -4.136 10.166 -7.881 1.00 0.00 C ATOM 1066 C PHE A 69 -4.453 9.598 -6.501 1.00 0.00 C ATOM 1067 O PHE A 69 -5.359 8.778 -6.349 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.283 11.062 -8.352 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.275 12.427 -7.724 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.125 13.199 -7.728 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.418 12.937 -7.131 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.115 14.454 -7.151 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.414 14.192 -6.552 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.261 14.952 -6.563 1.00 0.00 C ATOM 0 H PHE A 69 -4.749 8.691 -9.238 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.226 10.761 -7.809 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.228 11.169 -9.435 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.231 10.573 -8.127 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.226 12.815 -8.187 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.323 12.347 -7.121 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.211 15.045 -7.160 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.311 14.578 -6.092 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.256 15.934 -6.113 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.701 10.039 -5.499 1.00 0.00 N ATOM 1085 CA ASP A 70 -3.901 9.575 -4.131 1.00 0.00 C ATOM 1086 C ASP A 70 -4.454 10.694 -3.253 1.00 0.00 C ATOM 1087 O ASP A 70 -4.109 11.863 -3.429 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.586 9.055 -3.548 1.00 0.00 C ATOM 1089 CG ASP A 70 -1.838 8.159 -4.516 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -1.040 8.688 -5.318 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -2.051 6.929 -4.472 1.00 0.00 O ATOM 0 H ASP A 70 -2.947 10.717 -5.608 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.626 8.762 -4.152 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -1.953 9.900 -3.276 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.792 8.503 -2.631 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.314 10.328 -2.309 1.00 0.00 N ATOM 1097 CA LEU A 71 -5.916 11.301 -1.404 1.00 0.00 C ATOM 1098 C LEU A 71 -6.248 10.661 -0.060 1.00 0.00 C ATOM 1099 O LEU A 71 -6.053 9.461 0.133 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.182 11.892 -2.027 1.00 0.00 C ATOM 1101 CG LEU A 71 -6.966 12.915 -3.143 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.274 13.206 -3.861 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.366 14.197 -2.583 1.00 0.00 C ATOM 0 H LEU A 71 -5.610 9.365 -2.150 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.194 12.100 -1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.784 11.074 -2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.766 12.364 -1.237 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.265 12.494 -3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.100 13.936 -4.652 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.663 12.285 -4.296 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -8.998 13.606 -3.151 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.219 14.913 -3.391 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.042 14.621 -1.841 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.406 13.976 -2.116 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.753 11.470 0.866 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.116 10.982 2.192 1.00 0.00 C ATOM 1117 C HIS A 72 -8.592 10.602 2.246 1.00 0.00 C ATOM 1118 O HIS A 72 -9.399 11.094 1.458 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.811 12.044 3.250 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.408 11.987 3.769 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.477 12.976 3.531 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.779 11.052 4.519 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.335 12.651 4.111 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.492 11.488 4.718 1.00 0.00 N ATOM 0 H HIS A 72 -6.920 12.466 0.723 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.523 10.092 2.400 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.992 13.031 2.825 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.503 11.924 4.083 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.644 13.826 2.992 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.209 10.134 4.892 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.428 13.236 4.092 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.938 9.723 3.181 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.317 9.278 3.338 1.00 0.00 C ATOM 1134 C ALA A 73 -11.232 10.442 3.701 1.00 0.00 C ATOM 1135 O ALA A 73 -12.350 10.548 3.196 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.402 8.187 4.396 1.00 0.00 C ATOM 0 H ALA A 73 -8.282 9.305 3.841 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.652 8.871 2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.437 7.864 4.503 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.787 7.339 4.095 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -10.043 8.576 5.349 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.751 11.315 4.580 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.524 12.473 5.012 1.00 0.00 C ATOM 1144 C LYS A 74 -11.485 13.576 3.959 1.00 0.00 C ATOM 1145 O LYS A 74 -12.502 14.206 3.667 1.00 0.00 O ATOM 1146 CB LYS A 74 -10.986 13.004 6.342 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.544 13.476 6.271 1.00 0.00 C ATOM 1148 CD LYS A 74 -9.130 14.197 7.542 1.00 0.00 C ATOM 1149 CE LYS A 74 -8.853 13.219 8.673 1.00 0.00 C ATOM 1150 NZ LYS A 74 -8.522 13.921 9.945 1.00 0.00 N ATOM 0 H LYS A 74 -9.828 11.242 5.008 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.559 12.158 5.146 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.614 13.831 6.674 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -11.066 12.220 7.095 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.888 12.621 6.107 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.420 14.142 5.417 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -8.238 14.794 7.349 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -9.917 14.888 7.842 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -9.725 12.583 8.825 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -8.027 12.565 8.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -8.340 13.220 10.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -7.675 14.508 9.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -9.320 14.526 10.226 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.306 13.804 3.391 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.134 14.830 2.369 1.00 0.00 C ATOM 1166 C CYS A 75 -11.106 14.614 1.213 1.00 0.00 C ATOM 1167 O CYS A 75 -11.803 15.538 0.794 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.695 14.825 1.848 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.492 15.594 2.979 1.00 0.00 S ATOM 0 H CYS A 75 -9.455 13.292 3.621 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.345 15.798 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.392 13.795 1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.664 15.348 0.892 1.00 0.00 H new ATOM 0 HG CYS A 75 -7.176 14.750 3.916 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.147 13.388 0.702 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.035 13.050 -0.403 1.00 0.00 C ATOM 1176 C ALA A 76 -13.497 13.156 0.015 1.00 0.00 C ATOM 1177 O ALA A 76 -14.328 13.690 -0.721 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.730 11.650 -0.916 1.00 0.00 C ATOM 0 H ALA A 76 -10.575 12.612 1.036 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.862 13.765 -1.207 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.401 11.411 -1.741 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.698 11.607 -1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -11.873 10.929 -0.111 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.807 12.642 1.201 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.171 12.678 1.717 1.00 0.00 C ATOM 1186 C LEU A 77 -15.683 14.112 1.803 1.00 0.00 C ATOM 1187 O LEU A 77 -16.791 14.413 1.361 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.233 12.019 3.096 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.405 10.500 3.107 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.248 9.955 4.518 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -16.759 10.112 2.531 1.00 0.00 C ATOM 0 H LEU A 77 -13.133 12.196 1.823 1.00 0.00 H new ATOM 0 HA LEU A 77 -15.809 12.125 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.318 12.265 3.635 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.060 12.462 3.651 1.00 0.00 H new ATOM 0 HG LEU A 77 -14.627 10.061 2.482 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.374 8.872 4.506 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.255 10.201 4.895 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -16.003 10.401 5.166 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -16.864 9.027 2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.551 10.562 3.129 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.833 10.469 1.504 1.00 0.00 H new