USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 344 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 37 ASN : amide:sc= 0.0573 X(o=0.057,f=0) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 36 ASN : amide:sc= -1.64! X(o=-1.6!,f=-1.3) USER MOD Set 3.1: A 31 CYS SG : rot 180:sc= 0.0802 USER MOD Set 3.2: A 34 CYS SG : rot -116:sc= -6.16! USER MOD Set 4.1: A 30 MET CE :methyl -134:sc= -0.372 (180deg=-2.07) USER MOD Set 4.2: A 38 SER OG : rot -44:sc= 0.00158 USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= -6.44! (180deg=-8.84!) USER MOD Single : A 22 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.63) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -2.1! C(o=-2.9!,f=-2.1!) USER MOD Single : A 28 TYR OH : rot 112:sc= -3.64! USER MOD Single : A 29 ASN :FLIP amide:sc= -4.18! C(o=-6.8!,f=-4.2!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.049 USER MOD Single : A 40 LYS NZ :NH3+ 145:sc= -0.117 (180deg=-1.12) USER MOD Single : A 47 HIS : no HE2:sc= -3.32! C(o=-3.3!,f=-8.1!) USER MOD Single : A 49 HIS : no HD1:sc= -2.08! C(o=-2.1!,f=-6.9!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -174:sc= -1.69 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -4.526 1.718 -5.609 1.00 0.00 N ATOM 232 CA ARG A 16 -3.804 1.032 -4.546 1.00 0.00 C ATOM 233 C ARG A 16 -4.195 1.610 -3.190 1.00 0.00 C ATOM 234 O ARG A 16 -3.747 2.695 -2.818 1.00 0.00 O ATOM 235 CB ARG A 16 -2.296 1.180 -4.758 1.00 0.00 C ATOM 236 CG ARG A 16 -1.946 0.856 -6.213 1.00 0.00 C ATOM 237 CD ARG A 16 -1.038 1.950 -6.776 1.00 0.00 C ATOM 238 NE ARG A 16 -0.532 1.562 -8.087 1.00 0.00 N ATOM 239 CZ ARG A 16 0.307 2.343 -8.756 1.00 0.00 C ATOM 240 NH1 ARG A 16 0.697 3.474 -8.237 1.00 0.00 N ATOM 241 NH2 ARG A 16 0.742 1.980 -9.931 1.00 0.00 N ATOM 0 HA ARG A 16 -4.065 -0.026 -4.569 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.983 2.196 -4.516 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.757 0.512 -4.087 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.447 -0.111 -6.271 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.856 0.781 -6.809 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.591 2.886 -6.854 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.205 2.127 -6.095 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.828 0.676 -8.497 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.357 3.757 -7.318 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.342 4.075 -8.750 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.437 1.095 -10.337 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.387 2.581 -10.444 1.00 0.00 H new ATOM 255 N ASP A 17 -5.037 0.886 -2.460 1.00 0.00 N ATOM 256 CA ASP A 17 -5.482 1.351 -1.150 1.00 0.00 C ATOM 257 C ASP A 17 -4.407 2.213 -0.503 1.00 0.00 C ATOM 258 O ASP A 17 -3.224 1.874 -0.534 1.00 0.00 O ATOM 259 CB ASP A 17 -5.802 0.162 -0.241 1.00 0.00 C ATOM 260 CG ASP A 17 -7.211 -0.348 -0.527 1.00 0.00 C ATOM 261 OD1 ASP A 17 -7.623 -0.279 -1.674 1.00 0.00 O ATOM 262 OD2 ASP A 17 -7.857 -0.797 0.404 1.00 0.00 O ATOM 0 H ASP A 17 -5.421 -0.014 -2.748 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.385 1.947 -1.287 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.077 -0.636 -0.403 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.719 0.460 0.804 1.00 0.00 H new ATOM 267 N TRP A 18 -4.823 3.330 0.080 1.00 0.00 N ATOM 268 CA TRP A 18 -3.879 4.229 0.728 1.00 0.00 C ATOM 269 C TRP A 18 -4.454 4.783 2.018 1.00 0.00 C ATOM 270 O TRP A 18 -5.664 4.758 2.241 1.00 0.00 O ATOM 271 CB TRP A 18 -3.514 5.384 -0.205 1.00 0.00 C ATOM 272 CG TRP A 18 -4.578 6.433 -0.139 1.00 0.00 C ATOM 273 CD1 TRP A 18 -4.411 7.677 0.365 1.00 0.00 C ATOM 274 CD2 TRP A 18 -5.966 6.352 -0.578 1.00 0.00 C ATOM 275 NE1 TRP A 18 -5.607 8.365 0.265 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.596 7.591 -0.310 1.00 0.00 C ATOM 277 CE3 TRP A 18 -6.732 5.335 -1.176 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -7.938 7.813 -0.625 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -8.082 5.555 -1.494 1.00 0.00 C ATOM 280 CH2 TRP A 18 -8.683 6.791 -1.218 1.00 0.00 C ATOM 0 H TRP A 18 -5.796 3.632 0.117 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.981 3.656 0.961 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.552 5.808 0.083 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.409 5.021 -1.227 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -3.493 8.069 0.778 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -5.742 9.326 0.578 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.279 4.379 -1.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.396 8.767 -0.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -8.661 4.767 -1.954 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.722 6.953 -1.464 1.00 0.00 H new ATOM 291 N ARG A 19 -3.568 5.274 2.868 1.00 0.00 N ATOM 292 CA ARG A 19 -3.973 5.827 4.147 1.00 0.00 C ATOM 293 C ARG A 19 -3.168 7.085 4.454 1.00 0.00 C ATOM 294 O ARG A 19 -2.093 7.295 3.891 1.00 0.00 O ATOM 295 CB ARG A 19 -3.738 4.778 5.230 1.00 0.00 C ATOM 296 CG ARG A 19 -4.386 5.226 6.542 1.00 0.00 C ATOM 297 CD ARG A 19 -5.406 4.177 6.986 1.00 0.00 C ATOM 298 NE ARG A 19 -4.854 2.837 6.816 1.00 0.00 N ATOM 299 CZ ARG A 19 -4.023 2.320 7.716 1.00 0.00 C ATOM 300 NH1 ARG A 19 -3.689 3.015 8.768 1.00 0.00 N ATOM 301 NH2 ARG A 19 -3.540 1.119 7.545 1.00 0.00 N ATOM 0 H ARG A 19 -2.563 5.300 2.694 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.029 6.095 4.114 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.155 3.821 4.917 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.668 4.627 5.376 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.624 5.358 7.311 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.874 6.191 6.409 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.674 4.338 8.030 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.321 4.278 6.402 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.109 2.289 5.995 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.065 3.954 8.899 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.052 2.620 9.459 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.800 0.577 6.721 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.903 0.723 8.236 1.00 0.00 H new ATOM 315 N VAL A 20 -3.687 7.917 5.348 1.00 0.00 N ATOM 316 CA VAL A 20 -2.994 9.146 5.715 1.00 0.00 C ATOM 317 C VAL A 20 -2.442 9.033 7.128 1.00 0.00 C ATOM 318 O VAL A 20 -3.196 8.947 8.098 1.00 0.00 O ATOM 319 CB VAL A 20 -3.946 10.339 5.626 1.00 0.00 C ATOM 320 CG1 VAL A 20 -3.205 11.540 5.038 1.00 0.00 C ATOM 321 CG2 VAL A 20 -5.130 9.982 4.726 1.00 0.00 C ATOM 0 H VAL A 20 -4.575 7.767 5.828 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.169 9.300 5.020 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.309 10.588 6.623 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.884 12.391 4.974 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.361 11.796 5.679 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.841 11.291 4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.808 10.833 4.663 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.767 9.733 3.729 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.660 9.126 5.144 1.00 0.00 H new ATOM 331 N LYS A 21 -1.118 9.020 7.233 1.00 0.00 N ATOM 332 CA LYS A 21 -0.465 8.899 8.527 1.00 0.00 C ATOM 333 C LYS A 21 0.202 10.211 8.928 1.00 0.00 C ATOM 334 O LYS A 21 1.103 10.698 8.244 1.00 0.00 O ATOM 335 CB LYS A 21 0.587 7.787 8.466 1.00 0.00 C ATOM 336 CG LYS A 21 1.123 7.513 9.872 1.00 0.00 C ATOM 337 CD LYS A 21 0.314 6.384 10.513 1.00 0.00 C ATOM 338 CE LYS A 21 1.023 5.049 10.278 1.00 0.00 C ATOM 339 NZ LYS A 21 0.030 3.940 10.343 1.00 0.00 N ATOM 0 H LYS A 21 -0.480 9.092 6.440 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.221 8.656 9.274 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.149 6.880 8.049 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.403 8.080 7.805 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.177 7.238 9.824 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.056 8.415 10.481 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.202 6.565 11.582 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.689 6.355 10.088 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.516 5.053 9.306 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.799 4.900 11.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.496 3.077 10.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.740 4.201 10.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.360 3.767 9.394 1.00 0.00 H new ATOM 353 N ASN A 22 -0.244 10.771 10.047 1.00 0.00 N ATOM 354 CA ASN A 22 0.310 12.023 10.549 1.00 0.00 C ATOM 355 C ASN A 22 0.524 13.028 9.416 1.00 0.00 C ATOM 356 O ASN A 22 -0.371 13.810 9.096 1.00 0.00 O ATOM 357 CB ASN A 22 1.638 11.753 11.264 1.00 0.00 C ATOM 358 CG ASN A 22 1.489 12.008 12.762 1.00 0.00 C ATOM 359 OD1 ASN A 22 0.844 12.975 13.167 1.00 0.00 O ATOM 360 ND2 ASN A 22 2.048 11.190 13.612 1.00 0.00 N ATOM 0 H ASN A 22 -0.988 10.378 10.624 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.403 12.453 11.253 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.950 10.723 11.092 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.418 12.395 10.854 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.951 11.351 14.614 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.582 10.389 13.274 1.00 0.00 H new ATOM 367 N ARG A 23 1.715 13.013 8.820 1.00 0.00 N ATOM 368 CA ARG A 23 2.028 13.941 7.736 1.00 0.00 C ATOM 369 C ARG A 23 2.467 13.199 6.476 1.00 0.00 C ATOM 370 O ARG A 23 2.792 13.819 5.464 1.00 0.00 O ATOM 371 CB ARG A 23 3.145 14.892 8.173 1.00 0.00 C ATOM 372 CG ARG A 23 2.749 15.588 9.477 1.00 0.00 C ATOM 373 CD ARG A 23 3.938 15.583 10.440 1.00 0.00 C ATOM 374 NE ARG A 23 3.669 16.460 11.574 1.00 0.00 N ATOM 375 CZ ARG A 23 4.088 17.721 11.588 1.00 0.00 C ATOM 376 NH1 ARG A 23 4.759 18.199 10.574 1.00 0.00 N ATOM 377 NH2 ARG A 23 3.827 18.480 12.616 1.00 0.00 N ATOM 0 H ARG A 23 2.472 12.375 9.066 1.00 0.00 H new ATOM 0 HA ARG A 23 1.123 14.504 7.508 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.073 14.338 8.312 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.330 15.633 7.395 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.436 16.612 9.274 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.899 15.078 9.930 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.127 14.569 10.792 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.838 15.913 9.921 1.00 0.00 H new ATOM 0 HE ARG A 23 3.148 16.098 12.373 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.962 17.604 9.771 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.080 19.167 10.586 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.303 18.105 13.407 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.147 19.448 12.629 1.00 0.00 H new ATOM 391 N HIS A 24 2.478 11.873 6.541 1.00 0.00 N ATOM 392 CA HIS A 24 2.884 11.065 5.397 1.00 0.00 C ATOM 393 C HIS A 24 1.686 10.336 4.803 1.00 0.00 C ATOM 394 O HIS A 24 0.678 10.122 5.477 1.00 0.00 O ATOM 395 CB HIS A 24 3.923 10.025 5.832 1.00 0.00 C ATOM 396 CG HIS A 24 4.849 10.631 6.853 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.323 11.908 7.019 1.00 0.00 N flip ATOM 398 CD2 HIS A 24 5.406 9.885 7.882 1.00 0.00 C flip ATOM 399 CE1 HIS A 24 6.159 11.958 8.130 1.00 0.00 C flip ATOM 400 NE2 HIS A 24 6.175 10.712 8.613 1.00 0.00 N flip ATOM 0 H HIS A 24 2.213 11.337 7.367 1.00 0.00 H new ATOM 0 HA HIS A 24 3.312 11.731 4.648 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.424 9.152 6.252 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.492 9.682 4.968 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.250 8.832 8.063 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.683 12.819 8.519 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.705 10.423 9.435 1.00 0.00 H new ATOM 409 N LEU A 25 1.816 9.929 3.548 1.00 0.00 N ATOM 410 CA LEU A 25 0.753 9.192 2.884 1.00 0.00 C ATOM 411 C LEU A 25 1.197 7.757 2.707 1.00 0.00 C ATOM 412 O LEU A 25 2.298 7.502 2.227 1.00 0.00 O ATOM 413 CB LEU A 25 0.449 9.789 1.511 1.00 0.00 C ATOM 414 CG LEU A 25 -0.555 10.935 1.657 1.00 0.00 C ATOM 415 CD1 LEU A 25 0.173 12.189 2.141 1.00 0.00 C ATOM 416 CD2 LEU A 25 -1.208 11.214 0.301 1.00 0.00 C ATOM 0 H LEU A 25 2.642 10.096 2.973 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.148 9.248 3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.367 10.154 1.051 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.045 9.021 0.851 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.323 10.659 2.380 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.540 13.006 2.246 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.640 11.989 3.105 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.939 12.467 1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.924 12.030 0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.441 11.492 -0.422 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.725 10.319 -0.045 1.00 0.00 H new ATOM 428 N ARG A 26 0.357 6.822 3.109 1.00 0.00 N ATOM 429 CA ARG A 26 0.716 5.421 2.998 1.00 0.00 C ATOM 430 C ARG A 26 -0.095 4.727 1.918 1.00 0.00 C ATOM 431 O ARG A 26 -1.324 4.795 1.899 1.00 0.00 O ATOM 432 CB ARG A 26 0.495 4.723 4.338 1.00 0.00 C ATOM 433 CG ARG A 26 1.271 3.402 4.373 1.00 0.00 C ATOM 434 CD ARG A 26 2.157 3.367 5.620 1.00 0.00 C ATOM 435 NE ARG A 26 1.348 3.106 6.804 1.00 0.00 N ATOM 436 CZ ARG A 26 1.858 2.488 7.864 1.00 0.00 C ATOM 437 NH1 ARG A 26 3.101 2.092 7.858 1.00 0.00 N ATOM 438 NH2 ARG A 26 1.112 2.281 8.914 1.00 0.00 N ATOM 0 H ARG A 26 -0.564 7.002 3.509 1.00 0.00 H new ATOM 0 HA ARG A 26 1.769 5.362 2.722 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.823 5.369 5.153 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.568 4.534 4.489 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.578 2.560 4.382 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.882 3.302 3.476 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.918 2.594 5.513 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.680 4.317 5.730 1.00 0.00 H new ATOM 0 HE ARG A 26 0.372 3.403 6.819 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.685 2.256 7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.489 1.618 8.673 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.141 2.593 8.919 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.500 1.807 9.730 1.00 0.00 H new ATOM 452 N ILE A 27 0.610 4.041 1.029 1.00 0.00 N ATOM 453 CA ILE A 27 -0.036 3.310 -0.047 1.00 0.00 C ATOM 454 C ILE A 27 0.095 1.814 0.216 1.00 0.00 C ATOM 455 O ILE A 27 0.956 1.384 0.982 1.00 0.00 O ATOM 456 CB ILE A 27 0.598 3.680 -1.404 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.419 4.458 -2.247 1.00 0.00 C ATOM 458 CG2 ILE A 27 1.013 2.420 -2.174 1.00 0.00 C ATOM 459 CD1 ILE A 27 0.319 5.242 -3.332 1.00 0.00 C ATOM 0 H ILE A 27 1.628 3.977 1.033 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.092 3.577 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 27 1.482 4.289 -1.214 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.134 3.771 -2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.989 5.139 -1.614 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.457 2.706 -3.127 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.741 1.859 -1.588 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.136 1.799 -2.355 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.401 5.797 -3.934 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.016 5.939 -2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.869 4.550 -3.970 1.00 0.00 H new ATOM 471 N TYR A 28 -0.756 1.028 -0.422 1.00 0.00 N ATOM 472 CA TYR A 28 -0.714 -0.419 -0.247 1.00 0.00 C ATOM 473 C TYR A 28 -0.528 -1.108 -1.595 1.00 0.00 C ATOM 474 O TYR A 28 -1.333 -0.934 -2.508 1.00 0.00 O ATOM 475 CB TYR A 28 -2.004 -0.907 0.409 1.00 0.00 C ATOM 476 CG TYR A 28 -2.014 -0.500 1.864 1.00 0.00 C ATOM 477 CD1 TYR A 28 -1.039 -0.997 2.736 1.00 0.00 C ATOM 478 CD2 TYR A 28 -3.001 0.371 2.342 1.00 0.00 C ATOM 479 CE1 TYR A 28 -1.049 -0.623 4.085 1.00 0.00 C ATOM 480 CE2 TYR A 28 -3.011 0.746 3.691 1.00 0.00 C ATOM 481 CZ TYR A 28 -2.035 0.248 4.562 1.00 0.00 C ATOM 482 OH TYR A 28 -2.045 0.616 5.892 1.00 0.00 O ATOM 0 H TYR A 28 -1.479 1.361 -1.060 1.00 0.00 H new ATOM 0 HA TYR A 28 0.129 -0.667 0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.868 -0.484 -0.104 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.081 -1.991 0.323 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.278 -1.670 2.368 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.755 0.754 1.670 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.296 -1.007 4.757 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.771 1.419 4.059 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.823 1.567 5.970 1.00 0.00 H new ATOM 492 N ASN A 29 0.549 -1.876 -1.716 1.00 0.00 N ATOM 493 CA ASN A 29 0.847 -2.569 -2.964 1.00 0.00 C ATOM 494 C ASN A 29 -0.374 -3.319 -3.492 1.00 0.00 C ATOM 495 O ASN A 29 -0.360 -3.825 -4.613 1.00 0.00 O ATOM 496 CB ASN A 29 2.008 -3.543 -2.756 1.00 0.00 C ATOM 497 CG ASN A 29 3.333 -2.791 -2.843 1.00 0.00 C ATOM 498 OD1 ASN A 29 3.694 -2.006 -1.864 1.00 0.00 O flip ATOM 499 ND2 ASN A 29 4.056 -2.917 -3.831 1.00 0.00 N flip ATOM 0 H ASN A 29 1.227 -2.034 -0.970 1.00 0.00 H new ATOM 0 HA ASN A 29 1.128 -1.821 -3.705 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.918 -4.029 -1.785 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.975 -4.329 -3.510 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.773 -3.531 -4.595 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.938 -2.408 -3.886 1.00 0.00 H new ATOM 506 N MET A 30 -1.429 -3.385 -2.686 1.00 0.00 N ATOM 507 CA MET A 30 -2.649 -4.074 -3.097 1.00 0.00 C ATOM 508 C MET A 30 -3.856 -3.531 -2.339 1.00 0.00 C ATOM 509 O MET A 30 -3.783 -3.281 -1.137 1.00 0.00 O ATOM 510 CB MET A 30 -2.521 -5.577 -2.835 1.00 0.00 C ATOM 511 CG MET A 30 -1.597 -6.207 -3.879 1.00 0.00 C ATOM 512 SD MET A 30 0.125 -6.035 -3.347 1.00 0.00 S ATOM 513 CE MET A 30 0.104 -7.322 -2.076 1.00 0.00 C ATOM 0 H MET A 30 -1.465 -2.974 -1.753 1.00 0.00 H new ATOM 0 HA MET A 30 -2.793 -3.901 -4.164 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.125 -5.749 -1.834 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.503 -6.047 -2.874 1.00 0.00 H new ATOM 0 HG2 MET A 30 -1.844 -7.260 -4.010 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.740 -5.723 -4.845 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.580 -6.946 -1.170 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.927 -7.600 -1.856 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.647 -8.197 -2.435 1.00 0.00 H new ATOM 523 N CYS A 31 -4.967 -3.359 -3.044 1.00 0.00 N ATOM 524 CA CYS A 31 -6.188 -2.859 -2.422 1.00 0.00 C ATOM 525 C CYS A 31 -6.687 -3.846 -1.374 1.00 0.00 C ATOM 526 O CYS A 31 -6.167 -4.955 -1.254 1.00 0.00 O ATOM 527 CB CYS A 31 -7.272 -2.657 -3.480 1.00 0.00 C ATOM 528 SG CYS A 31 -6.563 -1.828 -4.922 1.00 0.00 S ATOM 0 H CYS A 31 -5.049 -3.557 -4.041 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.966 -1.905 -1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.694 -3.619 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.088 -2.062 -3.070 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.485 -1.659 -5.822 1.00 0.00 H new ATOM 533 N LYS A 32 -7.702 -3.442 -0.620 1.00 0.00 N ATOM 534 CA LYS A 32 -8.265 -4.305 0.412 1.00 0.00 C ATOM 535 C LYS A 32 -8.668 -5.655 -0.176 1.00 0.00 C ATOM 536 O LYS A 32 -8.420 -6.704 0.421 1.00 0.00 O ATOM 537 CB LYS A 32 -9.491 -3.636 1.036 1.00 0.00 C ATOM 538 CG LYS A 32 -9.408 -3.729 2.559 1.00 0.00 C ATOM 539 CD LYS A 32 -9.661 -5.174 2.995 1.00 0.00 C ATOM 540 CE LYS A 32 -10.131 -5.193 4.449 1.00 0.00 C ATOM 541 NZ LYS A 32 -9.848 -6.530 5.044 1.00 0.00 N ATOM 0 H LYS A 32 -8.150 -2.529 -0.702 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.506 -4.467 1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.544 -2.592 0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.401 -4.119 0.681 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.427 -3.401 2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.143 -3.066 3.015 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.413 -5.632 2.353 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.749 -5.762 2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.622 -4.415 5.017 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.198 -4.979 4.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.167 -6.544 6.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.353 -7.263 4.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.826 -6.717 5.008 1.00 0.00 H new ATOM 555 N THR A 33 -9.289 -5.615 -1.346 1.00 0.00 N ATOM 556 CA THR A 33 -9.728 -6.833 -2.018 1.00 0.00 C ATOM 557 C THR A 33 -8.532 -7.680 -2.436 1.00 0.00 C ATOM 558 O THR A 33 -8.286 -8.750 -1.879 1.00 0.00 O ATOM 559 CB THR A 33 -10.551 -6.470 -3.257 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.267 -5.267 -3.012 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.535 -7.597 -3.571 1.00 0.00 C ATOM 0 H THR A 33 -9.501 -4.754 -1.851 1.00 0.00 H new ATOM 0 HA THR A 33 -10.339 -7.409 -1.323 1.00 0.00 H new ATOM 0 HB THR A 33 -9.883 -6.330 -4.107 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.793 -5.032 -3.805 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.119 -7.335 -4.453 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.984 -8.518 -3.761 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.204 -7.742 -2.723 1.00 0.00 H new ATOM 569 N CYS A 34 -7.796 -7.187 -3.424 1.00 0.00 N ATOM 570 CA CYS A 34 -6.625 -7.893 -3.927 1.00 0.00 C ATOM 571 C CYS A 34 -5.643 -8.192 -2.800 1.00 0.00 C ATOM 572 O CYS A 34 -4.882 -9.153 -2.873 1.00 0.00 O ATOM 573 CB CYS A 34 -5.933 -7.068 -5.014 1.00 0.00 C ATOM 574 SG CYS A 34 -5.751 -5.360 -4.454 1.00 0.00 S ATOM 0 H CYS A 34 -7.989 -6.302 -3.892 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.959 -8.838 -4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.955 -7.493 -5.241 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.515 -7.099 -5.935 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.443 -4.575 -5.225 1.00 0.00 H new ATOM 579 N PHE A 35 -5.664 -7.366 -1.757 1.00 0.00 N ATOM 580 CA PHE A 35 -4.761 -7.571 -0.628 1.00 0.00 C ATOM 581 C PHE A 35 -4.975 -8.965 -0.061 1.00 0.00 C ATOM 582 O PHE A 35 -4.030 -9.731 0.121 1.00 0.00 O ATOM 583 CB PHE A 35 -5.014 -6.521 0.459 1.00 0.00 C ATOM 584 CG PHE A 35 -4.356 -6.959 1.746 1.00 0.00 C ATOM 585 CD1 PHE A 35 -2.964 -7.099 1.809 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.137 -7.224 2.878 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.353 -7.504 3.002 1.00 0.00 C ATOM 588 CE2 PHE A 35 -4.528 -7.629 4.071 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.135 -7.769 4.133 1.00 0.00 C ATOM 0 H PHE A 35 -6.285 -6.562 -1.670 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.732 -7.469 -0.972 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.617 -5.555 0.146 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.085 -6.391 0.612 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.361 -6.894 0.937 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.210 -7.116 2.830 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.279 -7.612 3.050 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.131 -7.834 4.943 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.664 -8.081 5.053 1.00 0.00 H new ATOM 599 N ASN A 36 -6.235 -9.291 0.187 1.00 0.00 N ATOM 600 CA ASN A 36 -6.592 -10.601 0.697 1.00 0.00 C ATOM 601 C ASN A 36 -6.293 -11.647 -0.363 1.00 0.00 C ATOM 602 O ASN A 36 -5.764 -12.720 -0.076 1.00 0.00 O ATOM 603 CB ASN A 36 -8.081 -10.630 1.035 1.00 0.00 C ATOM 604 CG ASN A 36 -8.366 -9.728 2.230 1.00 0.00 C ATOM 605 OD1 ASN A 36 -8.759 -10.209 3.293 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.190 -8.437 2.119 1.00 0.00 N ATOM 0 H ASN A 36 -7.026 -8.664 0.042 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.014 -10.813 1.596 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.663 -10.301 0.174 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.391 -11.651 1.258 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.378 -7.826 2.914 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.864 -8.041 1.237 1.00 0.00 H new ATOM 613 N ASN A 37 -6.645 -11.304 -1.594 1.00 0.00 N ATOM 614 CA ASN A 37 -6.427 -12.189 -2.731 1.00 0.00 C ATOM 615 C ASN A 37 -4.941 -12.357 -2.999 1.00 0.00 C ATOM 616 O ASN A 37 -4.483 -13.431 -3.389 1.00 0.00 O ATOM 617 CB ASN A 37 -7.109 -11.615 -3.973 1.00 0.00 C ATOM 618 CG ASN A 37 -7.760 -12.734 -4.780 1.00 0.00 C ATOM 619 OD1 ASN A 37 -8.969 -12.706 -5.017 1.00 0.00 O ATOM 620 ND2 ASN A 37 -7.029 -13.721 -5.218 1.00 0.00 N ATOM 0 H ASN A 37 -7.085 -10.415 -1.832 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.855 -13.164 -2.498 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.862 -10.884 -3.678 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.378 -11.090 -4.589 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.458 -14.472 -5.758 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.029 -13.742 -5.020 1.00 0.00 H new ATOM 627 N SER A 38 -4.193 -11.286 -2.776 1.00 0.00 N ATOM 628 CA SER A 38 -2.755 -11.321 -2.984 1.00 0.00 C ATOM 629 C SER A 38 -2.167 -12.423 -2.139 1.00 0.00 C ATOM 630 O SER A 38 -1.166 -13.040 -2.499 1.00 0.00 O ATOM 631 CB SER A 38 -2.122 -9.983 -2.610 1.00 0.00 C ATOM 632 OG SER A 38 -2.265 -9.768 -1.213 1.00 0.00 O ATOM 0 H SER A 38 -4.556 -10.389 -2.453 1.00 0.00 H new ATOM 0 HA SER A 38 -2.550 -11.510 -4.038 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.067 -9.978 -2.884 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.599 -9.175 -3.164 1.00 0.00 H new ATOM 0 HG SER A 38 -3.173 -10.011 -0.936 1.00 0.00 H new ATOM 638 N ILE A 39 -2.824 -12.696 -1.023 1.00 0.00 N ATOM 639 CA ILE A 39 -2.373 -13.762 -0.159 1.00 0.00 C ATOM 640 C ILE A 39 -2.535 -15.060 -0.917 1.00 0.00 C ATOM 641 O ILE A 39 -1.748 -15.996 -0.776 1.00 0.00 O ATOM 642 CB ILE A 39 -3.195 -13.793 1.130 1.00 0.00 C ATOM 643 CG1 ILE A 39 -3.419 -12.363 1.629 1.00 0.00 C ATOM 644 CG2 ILE A 39 -2.443 -14.592 2.196 1.00 0.00 C ATOM 645 CD1 ILE A 39 -4.155 -12.400 2.970 1.00 0.00 C ATOM 0 H ILE A 39 -3.656 -12.201 -0.703 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.331 -13.609 0.120 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.158 -14.264 0.934 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.463 -11.852 1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.999 -11.798 0.899 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.029 -14.614 3.115 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.284 -15.611 1.842 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.480 -14.121 2.391 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.315 -11.382 3.326 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.118 -12.895 2.843 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.558 -12.949 3.698 1.00 0.00 H new ATOM 657 N LYS A 40 -3.563 -15.076 -1.756 1.00 0.00 N ATOM 658 CA LYS A 40 -3.845 -16.226 -2.594 1.00 0.00 C ATOM 659 C LYS A 40 -2.915 -16.217 -3.796 1.00 0.00 C ATOM 660 O LYS A 40 -2.030 -17.061 -3.935 1.00 0.00 O ATOM 661 CB LYS A 40 -5.297 -16.173 -3.074 1.00 0.00 C ATOM 662 CG LYS A 40 -6.080 -17.342 -2.473 1.00 0.00 C ATOM 663 CD LYS A 40 -5.890 -17.357 -0.956 1.00 0.00 C ATOM 664 CE LYS A 40 -7.237 -17.598 -0.274 1.00 0.00 C ATOM 665 NZ LYS A 40 -7.917 -18.758 -0.917 1.00 0.00 N ATOM 0 H LYS A 40 -4.215 -14.301 -1.872 1.00 0.00 H new ATOM 0 HA LYS A 40 -3.689 -17.138 -2.017 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.753 -15.228 -2.780 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.333 -16.220 -4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.138 -17.248 -2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.736 -18.283 -2.903 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.184 -18.138 -0.675 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.466 -16.410 -0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.090 -17.792 0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.861 -16.708 -0.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.449 -19.290 -0.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.571 -18.415 -1.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.206 -19.380 -1.352 1.00 0.00 H new ATOM 679 N SER A 41 -3.144 -15.235 -4.657 1.00 0.00 N ATOM 680 CA SER A 41 -2.357 -15.067 -5.868 1.00 0.00 C ATOM 681 C SER A 41 -0.926 -14.669 -5.538 1.00 0.00 C ATOM 682 O SER A 41 0.029 -15.287 -6.012 1.00 0.00 O ATOM 683 CB SER A 41 -2.994 -13.999 -6.754 1.00 0.00 C ATOM 684 OG SER A 41 -4.246 -14.472 -7.233 1.00 0.00 O ATOM 0 H SER A 41 -3.877 -14.536 -4.536 1.00 0.00 H new ATOM 0 HA SER A 41 -2.337 -16.020 -6.397 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.132 -13.077 -6.190 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.336 -13.765 -7.591 1.00 0.00 H new ATOM 0 HG SER A 41 -4.659 -13.788 -7.801 1.00 0.00 H new ATOM 690 N GLY A 42 -0.784 -13.628 -4.724 1.00 0.00 N ATOM 691 CA GLY A 42 0.540 -13.154 -4.342 1.00 0.00 C ATOM 692 C GLY A 42 1.270 -14.224 -3.550 1.00 0.00 C ATOM 693 O GLY A 42 2.409 -14.567 -3.853 1.00 0.00 O ATOM 0 H GLY A 42 -1.560 -13.102 -4.321 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.113 -12.896 -5.233 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.451 -12.246 -3.745 1.00 0.00 H new ATOM 697 N ASP A 43 0.585 -14.756 -2.547 1.00 0.00 N ATOM 698 CA ASP A 43 1.148 -15.810 -1.709 1.00 0.00 C ATOM 699 C ASP A 43 2.521 -15.418 -1.166 1.00 0.00 C ATOM 700 O ASP A 43 2.690 -15.233 0.039 1.00 0.00 O ATOM 701 CB ASP A 43 1.274 -17.094 -2.524 1.00 0.00 C ATOM 702 CG ASP A 43 1.795 -18.225 -1.644 1.00 0.00 C ATOM 703 OD1 ASP A 43 1.205 -18.460 -0.602 1.00 0.00 O ATOM 704 OD2 ASP A 43 2.777 -18.841 -2.026 1.00 0.00 O ATOM 0 H ASP A 43 -0.362 -14.476 -2.292 1.00 0.00 H new ATOM 0 HA ASP A 43 0.479 -15.964 -0.863 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.304 -17.365 -2.942 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.950 -16.936 -3.364 1.00 0.00 H new ATOM 756 N HIS A 47 2.724 -8.734 0.808 1.00 0.00 N ATOM 757 CA HIS A 47 2.985 -7.556 1.635 1.00 0.00 C ATOM 758 C HIS A 47 3.830 -6.532 0.875 1.00 0.00 C ATOM 759 O HIS A 47 4.617 -6.887 -0.002 1.00 0.00 O ATOM 760 CB HIS A 47 3.706 -7.971 2.921 1.00 0.00 C ATOM 761 CG HIS A 47 5.192 -7.976 2.692 1.00 0.00 C ATOM 762 ND1 HIS A 47 5.746 -8.201 1.442 1.00 0.00 N ATOM 763 CD2 HIS A 47 6.252 -7.779 3.542 1.00 0.00 C ATOM 764 CE1 HIS A 47 7.084 -8.135 1.573 1.00 0.00 C ATOM 765 NE2 HIS A 47 7.446 -7.880 2.833 1.00 0.00 N ATOM 0 HA HIS A 47 2.030 -7.096 1.887 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.455 -7.282 3.728 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.373 -8.961 3.232 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.233 -8.383 0.579 1.00 0.00 H new ATOM 0 HD2 HIS A 47 6.172 -7.576 4.600 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.780 -8.272 0.759 1.00 0.00 H new ATOM 774 N GLY A 48 3.658 -5.254 1.218 1.00 0.00 N ATOM 775 CA GLY A 48 4.411 -4.186 0.561 1.00 0.00 C ATOM 776 C GLY A 48 3.611 -2.885 0.519 1.00 0.00 C ATOM 777 O GLY A 48 2.488 -2.856 0.017 1.00 0.00 O ATOM 0 H GLY A 48 3.011 -4.936 1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.349 -4.021 1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.667 -4.490 -0.454 1.00 0.00 H new ATOM 781 N HIS A 49 4.194 -1.803 1.035 1.00 0.00 N ATOM 782 CA HIS A 49 3.507 -0.514 1.031 1.00 0.00 C ATOM 783 C HIS A 49 4.476 0.628 0.739 1.00 0.00 C ATOM 784 O HIS A 49 5.690 0.489 0.892 1.00 0.00 O ATOM 785 CB HIS A 49 2.806 -0.266 2.371 1.00 0.00 C ATOM 786 CG HIS A 49 3.753 -0.550 3.505 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.907 -1.298 3.339 1.00 0.00 N ATOM 788 CD2 HIS A 49 3.735 -0.177 4.826 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.530 -1.349 4.531 1.00 0.00 C ATOM 790 NE2 HIS A 49 4.858 -0.681 5.471 1.00 0.00 N ATOM 0 H HIS A 49 5.124 -1.793 1.454 1.00 0.00 H new ATOM 0 HA HIS A 49 2.759 -0.546 0.239 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.460 0.766 2.425 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.925 -0.902 2.454 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.964 0.418 5.293 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.461 -1.868 4.706 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.114 -0.565 6.452 1.00 0.00 H new ATOM 799 N VAL A 50 3.918 1.759 0.318 1.00 0.00 N ATOM 800 CA VAL A 50 4.717 2.935 -0.001 1.00 0.00 C ATOM 801 C VAL A 50 4.311 4.107 0.893 1.00 0.00 C ATOM 802 O VAL A 50 3.123 4.362 1.090 1.00 0.00 O ATOM 803 CB VAL A 50 4.514 3.297 -1.480 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.439 4.816 -1.654 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.682 2.748 -2.298 1.00 0.00 C ATOM 0 H VAL A 50 2.914 1.885 0.190 1.00 0.00 H new ATOM 0 HA VAL A 50 5.770 2.718 0.176 1.00 0.00 H new ATOM 0 HB VAL A 50 3.578 2.858 -1.826 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.295 5.055 -2.708 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.602 5.208 -1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.366 5.269 -1.303 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.542 3.003 -3.349 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.614 3.185 -1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.724 1.664 -2.190 1.00 0.00 H new ATOM 815 N ASP A 51 5.299 4.821 1.427 1.00 0.00 N ATOM 816 CA ASP A 51 5.014 5.963 2.289 1.00 0.00 C ATOM 817 C ASP A 51 5.684 7.221 1.759 1.00 0.00 C ATOM 818 O ASP A 51 6.888 7.239 1.504 1.00 0.00 O ATOM 819 CB ASP A 51 5.495 5.693 3.716 1.00 0.00 C ATOM 820 CG ASP A 51 5.165 4.258 4.108 1.00 0.00 C ATOM 821 OD1 ASP A 51 4.000 3.904 4.056 1.00 0.00 O ATOM 822 OD2 ASP A 51 6.084 3.531 4.451 1.00 0.00 O ATOM 0 H ASP A 51 6.291 4.632 1.280 1.00 0.00 H new ATOM 0 HA ASP A 51 3.934 6.113 2.297 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.570 5.861 3.785 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.019 6.388 4.408 1.00 0.00 H new ATOM 827 N TRP A 52 4.895 8.276 1.607 1.00 0.00 N ATOM 828 CA TRP A 52 5.414 9.545 1.121 1.00 0.00 C ATOM 829 C TRP A 52 5.413 10.563 2.253 1.00 0.00 C ATOM 830 O TRP A 52 4.404 10.740 2.936 1.00 0.00 O ATOM 831 CB TRP A 52 4.553 10.056 -0.039 1.00 0.00 C ATOM 832 CG TRP A 52 5.324 9.970 -1.318 1.00 0.00 C ATOM 833 CD1 TRP A 52 5.909 8.849 -1.799 1.00 0.00 C ATOM 834 CD2 TRP A 52 5.604 11.025 -2.284 1.00 0.00 C ATOM 835 NE1 TRP A 52 6.529 9.148 -2.999 1.00 0.00 N ATOM 836 CE2 TRP A 52 6.369 10.476 -3.341 1.00 0.00 C ATOM 837 CE3 TRP A 52 5.270 12.390 -2.347 1.00 0.00 C ATOM 838 CZ2 TRP A 52 6.788 11.254 -4.421 1.00 0.00 C ATOM 839 CZ3 TRP A 52 5.692 13.175 -3.432 1.00 0.00 C ATOM 840 CH2 TRP A 52 6.449 12.609 -4.467 1.00 0.00 C ATOM 0 H TRP A 52 3.896 8.277 1.813 1.00 0.00 H new ATOM 0 HA TRP A 52 6.434 9.401 0.765 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.640 9.466 -0.114 1.00 0.00 H new ATOM 0 HB3 TRP A 52 4.252 11.087 0.146 1.00 0.00 H new ATOM 0 HD1 TRP A 52 5.894 7.879 -1.324 1.00 0.00 H new ATOM 0 HE1 TRP A 52 7.042 8.470 -3.562 1.00 0.00 H new ATOM 0 HE3 TRP A 52 4.686 12.837 -1.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 7.370 10.812 -5.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 5.431 14.222 -3.469 1.00 0.00 H new ATOM 0 HH2 TRP A 52 6.770 13.219 -5.299 1.00 0.00 H new ATOM 851 N LEU A 53 6.542 11.230 2.452 1.00 0.00 N ATOM 852 CA LEU A 53 6.645 12.220 3.512 1.00 0.00 C ATOM 853 C LEU A 53 6.682 13.619 2.922 1.00 0.00 C ATOM 854 O LEU A 53 6.976 13.796 1.740 1.00 0.00 O ATOM 855 CB LEU A 53 7.907 11.982 4.344 1.00 0.00 C ATOM 856 CG LEU A 53 7.816 10.620 5.034 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.168 9.516 4.036 1.00 0.00 C ATOM 858 CD2 LEU A 53 8.798 10.579 6.207 1.00 0.00 C ATOM 0 H LEU A 53 7.390 11.105 1.899 1.00 0.00 H new ATOM 0 HA LEU A 53 5.771 12.125 4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.789 12.019 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.019 12.771 5.088 1.00 0.00 H new ATOM 0 HG LEU A 53 6.801 10.466 5.401 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.103 8.546 4.529 1.00 0.00 H new ATOM 0 HD12 LEU A 53 7.470 9.546 3.199 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.182 9.668 3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 53 8.735 9.609 6.701 1.00 0.00 H new ATOM 0 HD22 LEU A 53 9.812 10.733 5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 53 8.547 11.365 6.919 1.00 0.00 H new ATOM 870 N MET A 54 6.378 14.610 3.747 1.00 0.00 N ATOM 871 CA MET A 54 6.380 15.983 3.286 1.00 0.00 C ATOM 872 C MET A 54 7.812 16.441 3.065 1.00 0.00 C ATOM 873 O MET A 54 8.107 17.636 3.100 1.00 0.00 O ATOM 874 CB MET A 54 5.686 16.885 4.315 1.00 0.00 C ATOM 875 CG MET A 54 6.575 17.054 5.551 1.00 0.00 C ATOM 876 SD MET A 54 5.805 18.234 6.687 1.00 0.00 S ATOM 877 CE MET A 54 6.516 19.737 5.971 1.00 0.00 C ATOM 0 H MET A 54 6.130 14.488 4.729 1.00 0.00 H new ATOM 0 HA MET A 54 5.835 16.049 2.345 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.475 17.859 3.873 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.728 16.452 4.603 1.00 0.00 H new ATOM 0 HG2 MET A 54 6.715 16.093 6.046 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.563 17.407 5.257 1.00 0.00 H new ATOM 0 HE1 MET A 54 6.167 20.606 6.529 1.00 0.00 H new ATOM 0 HE2 MET A 54 7.604 19.685 6.023 1.00 0.00 H new ATOM 0 HE3 MET A 54 6.206 19.826 4.930 1.00 0.00 H new ATOM 887 N TYR A 55 8.705 15.476 2.854 1.00 0.00 N ATOM 888 CA TYR A 55 10.107 15.799 2.649 1.00 0.00 C ATOM 889 C TYR A 55 10.893 14.601 2.112 1.00 0.00 C ATOM 890 O TYR A 55 11.923 14.775 1.461 1.00 0.00 O ATOM 891 CB TYR A 55 10.712 16.256 3.977 1.00 0.00 C ATOM 892 CG TYR A 55 11.070 17.719 3.897 1.00 0.00 C ATOM 893 CD1 TYR A 55 12.003 18.164 2.953 1.00 0.00 C ATOM 894 CD2 TYR A 55 10.462 18.633 4.764 1.00 0.00 C ATOM 895 CE1 TYR A 55 12.329 19.523 2.878 1.00 0.00 C ATOM 896 CE2 TYR A 55 10.787 19.992 4.690 1.00 0.00 C ATOM 897 CZ TYR A 55 11.721 20.438 3.747 1.00 0.00 C ATOM 898 OH TYR A 55 12.043 21.778 3.674 1.00 0.00 O ATOM 0 H TYR A 55 8.484 14.481 2.821 1.00 0.00 H new ATOM 0 HA TYR A 55 10.169 16.595 1.907 1.00 0.00 H new ATOM 0 HB2 TYR A 55 10.002 16.089 4.787 1.00 0.00 H new ATOM 0 HB3 TYR A 55 11.600 15.667 4.205 1.00 0.00 H new ATOM 0 HD1 TYR A 55 12.471 17.459 2.283 1.00 0.00 H new ATOM 0 HD2 TYR A 55 9.741 18.289 5.491 1.00 0.00 H new ATOM 0 HE1 TYR A 55 13.049 19.866 2.150 1.00 0.00 H new ATOM 0 HE2 TYR A 55 10.317 20.697 5.360 1.00 0.00 H new ATOM 0 HH TYR A 55 11.531 22.275 4.346 1.00 0.00 H new ATOM 908 N THR A 56 10.418 13.389 2.389 1.00 0.00 N ATOM 909 CA THR A 56 11.117 12.191 1.922 1.00 0.00 C ATOM 910 C THR A 56 10.139 11.154 1.375 1.00 0.00 C ATOM 911 O THR A 56 8.943 11.195 1.665 1.00 0.00 O ATOM 912 CB THR A 56 11.929 11.573 3.065 1.00 0.00 C ATOM 913 OG1 THR A 56 11.069 10.808 3.897 1.00 0.00 O ATOM 914 CG2 THR A 56 12.584 12.682 3.888 1.00 0.00 C ATOM 0 H THR A 56 9.568 13.210 2.924 1.00 0.00 H new ATOM 0 HA THR A 56 11.787 12.492 1.117 1.00 0.00 H new ATOM 0 HB THR A 56 12.703 10.927 2.651 1.00 0.00 H new ATOM 0 HG1 THR A 56 11.568 10.490 4.679 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.161 12.240 4.700 1.00 0.00 H new ATOM 0 HG22 THR A 56 13.246 13.267 3.249 1.00 0.00 H new ATOM 0 HG23 THR A 56 11.813 13.331 4.302 1.00 0.00 H new ATOM 922 N ASP A 57 10.663 10.225 0.580 1.00 0.00 N ATOM 923 CA ASP A 57 9.839 9.173 -0.006 1.00 0.00 C ATOM 924 C ASP A 57 10.273 7.808 0.523 1.00 0.00 C ATOM 925 O ASP A 57 11.463 7.492 0.545 1.00 0.00 O ATOM 926 CB ASP A 57 9.969 9.199 -1.532 1.00 0.00 C ATOM 927 CG ASP A 57 11.440 9.218 -1.933 1.00 0.00 C ATOM 928 OD1 ASP A 57 12.275 9.061 -1.057 1.00 0.00 O ATOM 929 OD2 ASP A 57 11.710 9.389 -3.110 1.00 0.00 O ATOM 0 H ASP A 57 11.650 10.179 0.328 1.00 0.00 H new ATOM 0 HA ASP A 57 8.799 9.347 0.270 1.00 0.00 H new ATOM 0 HB2 ASP A 57 9.478 8.325 -1.961 1.00 0.00 H new ATOM 0 HB3 ASP A 57 9.464 10.078 -1.933 1.00 0.00 H new ATOM 934 N ALA A 58 9.305 7.003 0.957 1.00 0.00 N ATOM 935 CA ALA A 58 9.611 5.678 1.486 1.00 0.00 C ATOM 936 C ALA A 58 8.997 4.591 0.612 1.00 0.00 C ATOM 937 O ALA A 58 7.886 4.743 0.102 1.00 0.00 O ATOM 938 CB ALA A 58 9.077 5.547 2.916 1.00 0.00 C ATOM 0 H ALA A 58 8.313 7.242 0.953 1.00 0.00 H new ATOM 0 HA ALA A 58 10.694 5.555 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.310 4.555 3.302 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.544 6.302 3.549 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.997 5.691 2.916 1.00 0.00 H new ATOM 944 N LYS A 59 9.727 3.493 0.448 1.00 0.00 N ATOM 945 CA LYS A 59 9.249 2.381 -0.361 1.00 0.00 C ATOM 946 C LYS A 59 9.614 1.056 0.286 1.00 0.00 C ATOM 947 O LYS A 59 10.742 0.868 0.747 1.00 0.00 O ATOM 948 CB LYS A 59 9.870 2.428 -1.756 1.00 0.00 C ATOM 949 CG LYS A 59 9.133 3.454 -2.618 1.00 0.00 C ATOM 950 CD LYS A 59 10.116 4.103 -3.594 1.00 0.00 C ATOM 951 CE LYS A 59 11.170 4.890 -2.813 1.00 0.00 C ATOM 952 NZ LYS A 59 11.536 6.119 -3.571 1.00 0.00 N ATOM 0 H LYS A 59 10.648 3.351 0.863 1.00 0.00 H new ATOM 0 HA LYS A 59 8.165 2.467 -0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.926 2.690 -1.685 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.817 1.444 -2.221 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.325 2.970 -3.167 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.677 4.215 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 59 10.597 3.338 -4.204 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.583 4.766 -4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.784 5.158 -1.829 1.00 0.00 H new ATOM 0 HE3 LYS A 59 12.054 4.273 -2.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.253 6.654 -3.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 11.921 5.852 -4.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 10.691 6.710 -3.703 1.00 0.00 H new ATOM 966 N GLU A 60 8.667 0.132 0.302 1.00 0.00 N ATOM 967 CA GLU A 60 8.916 -1.179 0.876 1.00 0.00 C ATOM 968 C GLU A 60 8.285 -2.249 -0.001 1.00 0.00 C ATOM 969 O GLU A 60 7.214 -2.776 0.304 1.00 0.00 O ATOM 970 CB GLU A 60 8.346 -1.247 2.293 1.00 0.00 C ATOM 971 CG GLU A 60 8.252 -2.707 2.739 1.00 0.00 C ATOM 972 CD GLU A 60 8.631 -2.825 4.212 1.00 0.00 C ATOM 973 OE1 GLU A 60 8.694 -1.801 4.872 1.00 0.00 O ATOM 974 OE2 GLU A 60 8.846 -3.939 4.663 1.00 0.00 O ATOM 0 H GLU A 60 7.727 0.264 -0.072 1.00 0.00 H new ATOM 0 HA GLU A 60 9.991 -1.352 0.926 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.982 -0.687 2.979 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.360 -0.783 2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.239 -3.079 2.584 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.915 -3.325 2.133 1.00 0.00 H new