USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=10 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 24 HIS : no HD1:sc= -3.66 K(o=-3.7,f=-1.9) USER MOD Set 1.2: A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 30 MET CE :methyl -141:sc=-0.000288 (180deg=-0.114) USER MOD Set 2.2: A 38 SER OG : rot -79:sc= 1.26 USER MOD Set 3.1: A 31 CYS SG : rot 180:sc= -0.807 USER MOD Set 3.2: A 34 CYS SG : rot 127:sc= -1.33! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.133 K(o=-0.13,f=-2!) USER MOD Single : A 28 TYR OH : rot 30:sc= -0.0184 USER MOD Single : A 29 ASN : amide:sc= -3.84! C(o=-3.8!,f=-3.5!) USER MOD Single : A 32 LYS NZ :NH3+ 151:sc= -0.0983 (180deg=-0.569) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0721 USER MOD Single : A 36 ASN : amide:sc= -4.76! K(o=-4.8!,f=-2.5) USER MOD Single : A 37 ASN : amide:sc= -0.303 K(o=-0.3,f=-1.7!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -1.66 X(o=-1.7,f=-1.6) USER MOD Single : A 49 HIS : no HD1:sc= -15.5! C(o=-15!,f=-19!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -100:sc= 0.898 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -5.745 1.910 -3.994 1.00 0.00 N ATOM 232 CA ARG A 16 -6.981 1.736 -3.243 1.00 0.00 C ATOM 233 C ARG A 16 -6.714 1.604 -1.747 1.00 0.00 C ATOM 234 O ARG A 16 -7.047 2.498 -0.970 1.00 0.00 O ATOM 235 CB ARG A 16 -7.714 0.488 -3.743 1.00 0.00 C ATOM 236 CG ARG A 16 -9.119 0.867 -4.219 1.00 0.00 C ATOM 237 CD ARG A 16 -9.972 1.279 -3.016 1.00 0.00 C ATOM 238 NE ARG A 16 -10.467 0.098 -2.318 1.00 0.00 N ATOM 239 CZ ARG A 16 -11.606 -0.484 -2.678 1.00 0.00 C ATOM 240 NH1 ARG A 16 -12.301 0.000 -3.671 1.00 0.00 N ATOM 241 NH2 ARG A 16 -12.031 -1.539 -2.037 1.00 0.00 N ATOM 0 HA ARG A 16 -7.598 2.621 -3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.155 0.029 -4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.778 -0.252 -2.945 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.063 1.686 -4.936 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.580 0.024 -4.733 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -9.381 1.891 -2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -10.810 1.891 -3.349 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.930 -0.287 -1.541 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.970 0.825 -4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -13.175 -0.447 -3.947 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.489 -1.916 -1.260 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.905 -1.986 -2.313 1.00 0.00 H new ATOM 255 N ASP A 17 -6.121 0.482 -1.345 1.00 0.00 N ATOM 256 CA ASP A 17 -5.836 0.257 0.065 1.00 0.00 C ATOM 257 C ASP A 17 -4.696 1.160 0.527 1.00 0.00 C ATOM 258 O ASP A 17 -3.532 0.929 0.200 1.00 0.00 O ATOM 259 CB ASP A 17 -5.475 -1.212 0.293 1.00 0.00 C ATOM 260 CG ASP A 17 -5.075 -1.437 1.747 1.00 0.00 C ATOM 261 OD1 ASP A 17 -5.230 -0.516 2.533 1.00 0.00 O ATOM 262 OD2 ASP A 17 -4.620 -2.526 2.054 1.00 0.00 O ATOM 0 H ASP A 17 -5.833 -0.274 -1.967 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.725 0.499 0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.325 -1.846 0.040 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.655 -1.499 -0.366 1.00 0.00 H new ATOM 267 N TRP A 18 -5.044 2.196 1.284 1.00 0.00 N ATOM 268 CA TRP A 18 -4.050 3.139 1.786 1.00 0.00 C ATOM 269 C TRP A 18 -4.392 3.569 3.205 1.00 0.00 C ATOM 270 O TRP A 18 -5.529 3.424 3.654 1.00 0.00 O ATOM 271 CB TRP A 18 -3.980 4.368 0.881 1.00 0.00 C ATOM 272 CG TRP A 18 -5.160 5.248 1.145 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.357 5.967 2.274 1.00 0.00 C ATOM 274 CD2 TRP A 18 -6.306 5.514 0.285 1.00 0.00 C ATOM 275 NE1 TRP A 18 -6.549 6.658 2.162 1.00 0.00 N ATOM 276 CE2 TRP A 18 -7.171 6.412 0.954 1.00 0.00 C ATOM 277 CE3 TRP A 18 -6.673 5.069 -0.996 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -8.361 6.851 0.371 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -7.869 5.509 -1.586 1.00 0.00 C ATOM 280 CH2 TRP A 18 -8.712 6.399 -0.904 1.00 0.00 C ATOM 0 H TRP A 18 -6.003 2.404 1.563 1.00 0.00 H new ATOM 0 HA TRP A 18 -3.080 2.642 1.790 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.056 4.916 1.064 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.967 4.062 -0.165 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.692 5.996 3.124 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.923 7.274 2.883 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.031 4.384 -1.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.006 7.535 0.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -8.142 5.160 -2.571 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.630 6.734 -1.363 1.00 0.00 H new ATOM 291 N ARG A 19 -3.520 4.110 4.003 1.00 0.00 N ATOM 292 CA ARG A 19 -3.722 4.561 5.370 1.00 0.00 C ATOM 293 C ARG A 19 -2.965 5.864 5.611 1.00 0.00 C ATOM 294 O ARG A 19 -2.051 6.206 4.861 1.00 0.00 O ATOM 295 CB ARG A 19 -3.240 3.480 6.338 1.00 0.00 C ATOM 296 CG ARG A 19 -3.493 3.923 7.781 1.00 0.00 C ATOM 297 CD ARG A 19 -4.054 2.743 8.578 1.00 0.00 C ATOM 298 NE ARG A 19 -3.470 1.494 8.103 1.00 0.00 N ATOM 299 CZ ARG A 19 -2.450 0.921 8.738 1.00 0.00 C ATOM 300 NH1 ARG A 19 -1.959 1.468 9.819 1.00 0.00 N ATOM 301 NH2 ARG A 19 -1.939 -0.189 8.283 1.00 0.00 N ATOM 0 H ARG A 19 -2.560 4.266 3.697 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.784 4.744 5.537 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.761 2.543 6.139 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.177 3.292 6.187 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.566 4.275 8.234 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.195 4.757 7.800 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.838 2.875 9.638 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.139 2.708 8.476 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.851 1.050 7.267 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.358 2.336 10.178 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.177 1.027 10.304 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.321 -0.618 7.440 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.157 -0.628 8.770 1.00 0.00 H new ATOM 315 N VAL A 20 -3.235 6.584 6.553 1.00 0.00 N ATOM 316 CA VAL A 20 -2.586 7.854 6.860 1.00 0.00 C ATOM 317 C VAL A 20 -1.732 7.735 8.115 1.00 0.00 C ATOM 318 O VAL A 20 -2.241 7.500 9.211 1.00 0.00 O ATOM 319 CB VAL A 20 -3.645 8.940 7.063 1.00 0.00 C ATOM 320 CG1 VAL A 20 -2.960 10.291 7.284 1.00 0.00 C ATOM 321 CG2 VAL A 20 -4.539 9.018 5.822 1.00 0.00 C ATOM 0 H VAL A 20 -3.964 6.344 7.225 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.941 8.122 6.024 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.252 8.696 7.935 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.716 11.063 7.428 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.324 10.236 8.168 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.352 10.537 6.414 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.294 9.791 5.965 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.931 9.261 4.950 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.029 8.057 5.666 1.00 0.00 H new ATOM 331 N LYS A 21 -0.427 7.900 7.939 1.00 0.00 N ATOM 332 CA LYS A 21 0.509 7.813 9.051 1.00 0.00 C ATOM 333 C LYS A 21 1.259 9.131 9.215 1.00 0.00 C ATOM 334 O LYS A 21 1.963 9.571 8.305 1.00 0.00 O ATOM 335 CB LYS A 21 1.507 6.684 8.791 1.00 0.00 C ATOM 336 CG LYS A 21 2.218 6.314 10.096 1.00 0.00 C ATOM 337 CD LYS A 21 2.942 4.976 9.925 1.00 0.00 C ATOM 338 CE LYS A 21 1.927 3.881 9.588 1.00 0.00 C ATOM 339 NZ LYS A 21 2.401 2.578 10.137 1.00 0.00 N ATOM 0 H LYS A 21 0.007 8.095 7.037 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.046 7.608 9.966 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.989 5.814 8.388 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.237 6.995 8.043 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.931 7.093 10.367 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.495 6.247 10.909 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.686 5.053 9.132 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.477 4.721 10.840 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.953 4.132 10.008 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.800 3.808 8.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.712 1.834 9.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.322 2.338 9.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.501 2.652 11.170 1.00 0.00 H new ATOM 353 N ASN A 22 1.103 9.761 10.374 1.00 0.00 N ATOM 354 CA ASN A 22 1.771 11.030 10.633 1.00 0.00 C ATOM 355 C ASN A 22 1.574 11.981 9.457 1.00 0.00 C ATOM 356 O ASN A 22 0.466 12.121 8.941 1.00 0.00 O ATOM 357 CB ASN A 22 3.265 10.797 10.861 1.00 0.00 C ATOM 358 CG ASN A 22 3.836 11.896 11.749 1.00 0.00 C ATOM 359 OD1 ASN A 22 4.598 12.742 11.280 1.00 0.00 O ATOM 360 ND2 ASN A 22 3.511 11.936 13.012 1.00 0.00 N ATOM 0 H ASN A 22 0.526 9.418 11.142 1.00 0.00 H new ATOM 0 HA ASN A 22 1.336 11.477 11.527 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.423 9.824 11.326 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.789 10.782 9.905 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.888 12.669 13.613 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.880 11.234 13.399 1.00 0.00 H new ATOM 367 N ARG A 23 2.655 12.626 9.031 1.00 0.00 N ATOM 368 CA ARG A 23 2.578 13.553 7.908 1.00 0.00 C ATOM 369 C ARG A 23 2.775 12.808 6.592 1.00 0.00 C ATOM 370 O ARG A 23 2.801 13.414 5.521 1.00 0.00 O ATOM 371 CB ARG A 23 3.639 14.647 8.049 1.00 0.00 C ATOM 372 CG ARG A 23 3.049 15.985 7.597 1.00 0.00 C ATOM 373 CD ARG A 23 4.089 17.092 7.773 1.00 0.00 C ATOM 374 NE ARG A 23 5.266 16.576 8.464 1.00 0.00 N ATOM 375 CZ ARG A 23 5.447 16.777 9.766 1.00 0.00 C ATOM 376 NH1 ARG A 23 4.558 17.435 10.460 1.00 0.00 N ATOM 377 NH2 ARG A 23 6.516 16.310 10.352 1.00 0.00 N ATOM 0 H ARG A 23 3.584 12.526 9.440 1.00 0.00 H new ATOM 0 HA ARG A 23 1.591 14.015 7.909 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.973 14.715 9.084 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.514 14.401 7.448 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.742 15.924 6.553 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.157 16.215 8.179 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.376 17.489 6.799 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.659 17.918 8.340 1.00 0.00 H new ATOM 0 HE ARG A 23 5.964 16.050 7.938 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.721 17.797 10.004 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.701 17.587 11.458 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.209 15.793 9.811 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.658 16.462 11.351 1.00 0.00 H new ATOM 391 N HIS A 24 2.908 11.488 6.683 1.00 0.00 N ATOM 392 CA HIS A 24 3.096 10.663 5.497 1.00 0.00 C ATOM 393 C HIS A 24 1.854 9.826 5.226 1.00 0.00 C ATOM 394 O HIS A 24 1.080 9.528 6.135 1.00 0.00 O ATOM 395 CB HIS A 24 4.293 9.723 5.683 1.00 0.00 C ATOM 396 CG HIS A 24 5.449 10.485 6.269 1.00 0.00 C ATOM 397 ND1 HIS A 24 6.494 9.852 6.926 1.00 0.00 N ATOM 398 CD2 HIS A 24 5.739 11.826 6.307 1.00 0.00 C ATOM 399 CE1 HIS A 24 7.356 10.804 7.325 1.00 0.00 C ATOM 400 NE2 HIS A 24 6.944 12.026 6.974 1.00 0.00 N ATOM 0 H HIS A 24 2.889 10.970 7.562 1.00 0.00 H new ATOM 0 HA HIS A 24 3.279 11.328 4.653 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.020 8.896 6.339 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.579 9.289 4.725 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.125 12.607 5.884 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.271 10.605 7.864 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.412 12.914 7.156 1.00 0.00 H new ATOM 409 N LEU A 25 1.689 9.431 3.974 1.00 0.00 N ATOM 410 CA LEU A 25 0.560 8.601 3.582 1.00 0.00 C ATOM 411 C LEU A 25 1.066 7.210 3.258 1.00 0.00 C ATOM 412 O LEU A 25 2.112 7.064 2.636 1.00 0.00 O ATOM 413 CB LEU A 25 -0.128 9.180 2.348 1.00 0.00 C ATOM 414 CG LEU A 25 -1.114 10.271 2.772 1.00 0.00 C ATOM 415 CD1 LEU A 25 -1.370 11.215 1.597 1.00 0.00 C ATOM 416 CD2 LEU A 25 -2.433 9.626 3.204 1.00 0.00 C ATOM 0 H LEU A 25 2.322 9.671 3.211 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.158 8.567 4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.615 9.593 1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.653 8.391 1.809 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.694 10.835 3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.072 11.991 1.900 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.431 11.675 1.289 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.789 10.652 0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.136 10.402 3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.852 9.061 2.371 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.252 8.954 4.043 1.00 0.00 H new ATOM 428 N ARG A 26 0.466 6.170 3.599 1.00 0.00 N ATOM 429 CA ARG A 26 0.890 4.806 3.333 1.00 0.00 C ATOM 430 C ARG A 26 -0.013 4.150 2.299 1.00 0.00 C ATOM 431 O ARG A 26 -1.229 4.075 2.473 1.00 0.00 O ATOM 432 CB ARG A 26 0.873 3.991 4.625 1.00 0.00 C ATOM 433 CG ARG A 26 1.308 2.550 4.336 1.00 0.00 C ATOM 434 CD ARG A 26 0.967 1.664 5.536 1.00 0.00 C ATOM 435 NE ARG A 26 2.185 1.254 6.223 1.00 0.00 N ATOM 436 CZ ARG A 26 2.808 0.125 5.901 1.00 0.00 C ATOM 437 NH1 ARG A 26 2.334 -0.634 4.951 1.00 0.00 N ATOM 438 NH2 ARG A 26 3.891 -0.227 6.536 1.00 0.00 N ATOM 0 H ARG A 26 -0.412 6.206 4.117 1.00 0.00 H new ATOM 0 HA ARG A 26 1.905 4.835 2.937 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.541 4.442 5.359 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.128 3.999 5.057 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.806 2.179 3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.379 2.515 4.137 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.318 2.206 6.224 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.416 0.785 5.203 1.00 0.00 H new ATOM 0 HE ARG A 26 2.566 1.843 6.963 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.485 -0.361 4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.812 -1.500 4.704 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.261 0.364 7.280 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.369 -1.094 6.288 1.00 0.00 H new ATOM 452 N ILE A 27 0.482 3.678 1.328 1.00 0.00 N ATOM 453 CA ILE A 27 -0.257 3.004 0.274 1.00 0.00 C ATOM 454 C ILE A 27 0.124 1.529 0.248 1.00 0.00 C ATOM 455 O ILE A 27 1.183 1.144 0.742 1.00 0.00 O ATOM 456 CB ILE A 27 0.046 3.649 -1.083 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.971 4.761 -1.350 1.00 0.00 C ATOM 458 CG2 ILE A 27 -0.053 2.600 -2.193 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.381 5.768 -2.339 1.00 0.00 C ATOM 0 H ILE A 27 1.487 3.710 1.154 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.325 3.097 0.472 1.00 0.00 H new ATOM 0 HB ILE A 27 1.055 4.062 -1.067 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.891 4.337 -1.752 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.231 5.261 -0.417 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.164 3.066 -3.154 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.667 1.803 -2.006 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.060 2.183 -2.211 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.106 6.559 -2.528 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.527 6.201 -1.919 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.143 5.262 -3.275 1.00 0.00 H new ATOM 471 N TYR A 28 -0.741 0.709 -0.326 1.00 0.00 N ATOM 472 CA TYR A 28 -0.480 -0.720 -0.404 1.00 0.00 C ATOM 473 C TYR A 28 -0.334 -1.155 -1.859 1.00 0.00 C ATOM 474 O TYR A 28 -0.801 -0.471 -2.769 1.00 0.00 O ATOM 475 CB TYR A 28 -1.617 -1.485 0.265 1.00 0.00 C ATOM 476 CG TYR A 28 -1.431 -1.436 1.765 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.401 -2.169 2.367 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.288 -0.658 2.555 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.227 -2.125 3.754 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.115 -0.615 3.944 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.084 -1.349 4.543 1.00 0.00 C ATOM 482 OH TYR A 28 -0.913 -1.306 5.911 1.00 0.00 O ATOM 0 H TYR A 28 -1.624 1.005 -0.742 1.00 0.00 H new ATOM 0 HA TYR A 28 0.453 -0.940 0.115 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.577 -1.048 -0.009 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.628 -2.519 -0.079 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.260 -2.769 1.759 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.082 -0.091 2.092 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.569 -2.690 4.216 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.776 -0.016 4.553 1.00 0.00 H new ATOM 0 HH TYR A 28 0.034 -1.434 6.126 1.00 0.00 H new ATOM 492 N ASN A 29 0.335 -2.283 -2.076 1.00 0.00 N ATOM 493 CA ASN A 29 0.552 -2.777 -3.434 1.00 0.00 C ATOM 494 C ASN A 29 -0.673 -3.521 -3.959 1.00 0.00 C ATOM 495 O ASN A 29 -0.660 -4.035 -5.078 1.00 0.00 O ATOM 496 CB ASN A 29 1.765 -3.708 -3.462 1.00 0.00 C ATOM 497 CG ASN A 29 3.050 -2.890 -3.537 1.00 0.00 C ATOM 498 OD1 ASN A 29 3.690 -2.833 -4.588 1.00 0.00 O ATOM 499 ND2 ASN A 29 3.470 -2.250 -2.480 1.00 0.00 N ATOM 0 H ASN A 29 0.732 -2.867 -1.340 1.00 0.00 H new ATOM 0 HA ASN A 29 0.731 -1.916 -4.078 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.774 -4.333 -2.569 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.700 -4.378 -4.320 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.329 -1.702 -2.524 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.939 -2.298 -1.610 1.00 0.00 H new ATOM 506 N MET A 30 -1.730 -3.579 -3.154 1.00 0.00 N ATOM 507 CA MET A 30 -2.948 -4.272 -3.570 1.00 0.00 C ATOM 508 C MET A 30 -4.176 -3.711 -2.862 1.00 0.00 C ATOM 509 O MET A 30 -4.179 -3.540 -1.645 1.00 0.00 O ATOM 510 CB MET A 30 -2.825 -5.768 -3.267 1.00 0.00 C ATOM 511 CG MET A 30 -1.803 -6.402 -4.213 1.00 0.00 C ATOM 512 SD MET A 30 -0.145 -6.240 -3.506 1.00 0.00 S ATOM 513 CE MET A 30 -0.242 -7.656 -2.381 1.00 0.00 C ATOM 0 H MET A 30 -1.770 -3.162 -2.224 1.00 0.00 H new ATOM 0 HA MET A 30 -3.070 -4.119 -4.642 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.517 -5.915 -2.232 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.794 -6.254 -3.384 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.041 -7.454 -4.371 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.843 -5.916 -5.188 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.246 -7.406 -1.439 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.287 -7.902 -2.195 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.257 -8.514 -2.832 1.00 0.00 H new ATOM 523 N CYS A 31 -5.226 -3.436 -3.638 1.00 0.00 N ATOM 524 CA CYS A 31 -6.462 -2.907 -3.069 1.00 0.00 C ATOM 525 C CYS A 31 -6.946 -3.804 -1.937 1.00 0.00 C ATOM 526 O CYS A 31 -6.502 -4.943 -1.808 1.00 0.00 O ATOM 527 CB CYS A 31 -7.548 -2.830 -4.145 1.00 0.00 C ATOM 528 SG CYS A 31 -6.823 -2.274 -5.704 1.00 0.00 S ATOM 0 H CYS A 31 -5.244 -3.569 -4.649 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.262 -1.908 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.013 -3.807 -4.277 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.334 -2.143 -3.833 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.748 -2.212 -6.615 1.00 0.00 H new ATOM 533 N LYS A 32 -7.862 -3.288 -1.126 1.00 0.00 N ATOM 534 CA LYS A 32 -8.406 -4.054 -0.008 1.00 0.00 C ATOM 535 C LYS A 32 -8.958 -5.391 -0.488 1.00 0.00 C ATOM 536 O LYS A 32 -8.742 -6.427 0.141 1.00 0.00 O ATOM 537 CB LYS A 32 -9.528 -3.262 0.664 1.00 0.00 C ATOM 538 CG LYS A 32 -9.541 -3.559 2.166 1.00 0.00 C ATOM 539 CD LYS A 32 -10.074 -4.975 2.400 1.00 0.00 C ATOM 540 CE LYS A 32 -10.682 -5.068 3.801 1.00 0.00 C ATOM 541 NZ LYS A 32 -11.942 -4.274 3.849 1.00 0.00 N ATOM 0 H LYS A 32 -8.243 -2.347 -1.220 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.602 -4.238 0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.384 -2.195 0.496 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.489 -3.528 0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.535 -3.465 2.575 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.166 -2.833 2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.825 -5.221 1.649 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.268 -5.701 2.293 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.886 -6.109 4.052 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.975 -4.694 4.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.588 -4.690 4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.724 -3.293 4.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.395 -4.284 2.913 1.00 0.00 H new ATOM 555 N THR A 33 -9.675 -5.353 -1.602 1.00 0.00 N ATOM 556 CA THR A 33 -10.266 -6.559 -2.167 1.00 0.00 C ATOM 557 C THR A 33 -9.179 -7.524 -2.623 1.00 0.00 C ATOM 558 O THR A 33 -9.006 -8.601 -2.051 1.00 0.00 O ATOM 559 CB THR A 33 -11.157 -6.188 -3.354 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.626 -4.858 -3.192 1.00 0.00 O ATOM 561 CG2 THR A 33 -12.345 -7.145 -3.421 1.00 0.00 C ATOM 0 H THR A 33 -9.862 -4.502 -2.132 1.00 0.00 H new ATOM 0 HA THR A 33 -10.866 -7.047 -1.399 1.00 0.00 H new ATOM 0 HB THR A 33 -10.583 -6.262 -4.278 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.196 -4.617 -3.952 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.979 -6.879 -4.267 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.983 -8.166 -3.545 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.922 -7.074 -2.499 1.00 0.00 H new ATOM 569 N CYS A 34 -8.448 -7.127 -3.656 1.00 0.00 N ATOM 570 CA CYS A 34 -7.376 -7.955 -4.187 1.00 0.00 C ATOM 571 C CYS A 34 -6.334 -8.241 -3.108 1.00 0.00 C ATOM 572 O CYS A 34 -5.654 -9.267 -3.145 1.00 0.00 O ATOM 573 CB CYS A 34 -6.722 -7.250 -5.372 1.00 0.00 C ATOM 574 SG CYS A 34 -7.698 -5.788 -5.790 1.00 0.00 S ATOM 0 H CYS A 34 -8.578 -6.239 -4.141 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.797 -8.904 -4.519 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.700 -6.963 -5.124 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.665 -7.923 -6.227 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.925 -4.743 -5.814 1.00 0.00 H new ATOM 579 N PHE A 35 -6.218 -7.330 -2.146 1.00 0.00 N ATOM 580 CA PHE A 35 -5.256 -7.497 -1.060 1.00 0.00 C ATOM 581 C PHE A 35 -5.555 -8.780 -0.305 1.00 0.00 C ATOM 582 O PHE A 35 -4.669 -9.601 -0.071 1.00 0.00 O ATOM 583 CB PHE A 35 -5.325 -6.310 -0.097 1.00 0.00 C ATOM 584 CG PHE A 35 -4.697 -6.696 1.222 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.461 -7.352 1.245 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.355 -6.399 2.423 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.882 -7.711 2.467 1.00 0.00 C ATOM 588 CE2 PHE A 35 -4.774 -6.758 3.646 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.538 -7.414 3.668 1.00 0.00 C ATOM 0 H PHE A 35 -6.773 -6.475 -2.095 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.254 -7.547 -1.486 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.805 -5.452 -0.523 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.362 -6.011 0.055 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.954 -7.581 0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.309 -5.894 2.406 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.928 -8.218 2.484 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.280 -6.528 4.572 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.090 -7.691 4.611 1.00 0.00 H new ATOM 599 N ASN A 36 -6.819 -8.950 0.054 1.00 0.00 N ATOM 600 CA ASN A 36 -7.246 -10.144 0.759 1.00 0.00 C ATOM 601 C ASN A 36 -7.076 -11.342 -0.155 1.00 0.00 C ATOM 602 O ASN A 36 -6.639 -12.413 0.264 1.00 0.00 O ATOM 603 CB ASN A 36 -8.712 -10.006 1.160 1.00 0.00 C ATOM 604 CG ASN A 36 -8.843 -9.000 2.297 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.319 -9.342 3.380 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.445 -7.770 2.113 1.00 0.00 N ATOM 0 H ASN A 36 -7.563 -8.277 -0.132 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.643 -10.278 1.657 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.304 -9.681 0.304 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -9.106 -10.973 1.471 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.528 -7.089 2.868 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.051 -7.490 1.215 1.00 0.00 H new ATOM 613 N ASN A 37 -7.413 -11.129 -1.419 1.00 0.00 N ATOM 614 CA ASN A 37 -7.288 -12.168 -2.428 1.00 0.00 C ATOM 615 C ASN A 37 -5.818 -12.489 -2.640 1.00 0.00 C ATOM 616 O ASN A 37 -5.451 -13.617 -2.970 1.00 0.00 O ATOM 617 CB ASN A 37 -7.913 -11.697 -3.741 1.00 0.00 C ATOM 618 CG ASN A 37 -8.778 -12.802 -4.335 1.00 0.00 C ATOM 619 OD1 ASN A 37 -9.361 -13.598 -3.597 1.00 0.00 O ATOM 620 ND2 ASN A 37 -8.900 -12.900 -5.630 1.00 0.00 N ATOM 0 H ASN A 37 -7.776 -10.243 -1.770 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.810 -13.064 -2.092 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.516 -10.806 -3.567 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.130 -11.419 -4.446 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.479 -13.637 -6.033 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.417 -12.240 -6.239 1.00 0.00 H new ATOM 627 N SER A 38 -4.985 -11.482 -2.427 1.00 0.00 N ATOM 628 CA SER A 38 -3.549 -11.646 -2.571 1.00 0.00 C ATOM 629 C SER A 38 -3.061 -12.618 -1.518 1.00 0.00 C ATOM 630 O SER A 38 -2.087 -13.340 -1.721 1.00 0.00 O ATOM 631 CB SER A 38 -2.837 -10.305 -2.403 1.00 0.00 C ATOM 632 OG SER A 38 -2.292 -10.224 -1.092 1.00 0.00 O ATOM 0 H SER A 38 -5.279 -10.544 -2.154 1.00 0.00 H new ATOM 0 HA SER A 38 -3.329 -12.030 -3.567 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.045 -10.205 -3.145 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.536 -9.485 -2.570 1.00 0.00 H new ATOM 0 HG SER A 38 -3.001 -9.989 -0.457 1.00 0.00 H new ATOM 638 N ILE A 39 -3.768 -12.649 -0.400 1.00 0.00 N ATOM 639 CA ILE A 39 -3.409 -13.563 0.666 1.00 0.00 C ATOM 640 C ILE A 39 -3.614 -14.967 0.156 1.00 0.00 C ATOM 641 O ILE A 39 -2.931 -15.908 0.557 1.00 0.00 O ATOM 642 CB ILE A 39 -4.274 -13.325 1.903 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.375 -11.822 2.164 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.637 -14.013 3.115 1.00 0.00 C ATOM 645 CD1 ILE A 39 -5.315 -11.568 3.343 1.00 0.00 C ATOM 0 H ILE A 39 -4.580 -12.062 -0.211 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.370 -13.405 0.955 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.270 -13.736 1.738 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.388 -11.413 2.378 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.745 -11.312 1.274 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.255 -13.842 3.997 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.561 -15.084 2.927 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.642 -13.603 3.285 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.386 -10.496 3.528 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.304 -11.962 3.111 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.926 -12.064 4.232 1.00 0.00 H new ATOM 657 N LYS A 40 -4.557 -15.086 -0.762 1.00 0.00 N ATOM 658 CA LYS A 40 -4.848 -16.365 -1.374 1.00 0.00 C ATOM 659 C LYS A 40 -3.784 -16.665 -2.415 1.00 0.00 C ATOM 660 O LYS A 40 -2.922 -17.524 -2.228 1.00 0.00 O ATOM 661 CB LYS A 40 -6.221 -16.313 -2.046 1.00 0.00 C ATOM 662 CG LYS A 40 -7.219 -17.179 -1.270 1.00 0.00 C ATOM 663 CD LYS A 40 -7.634 -16.456 0.013 1.00 0.00 C ATOM 664 CE LYS A 40 -8.338 -15.147 -0.346 1.00 0.00 C ATOM 665 NZ LYS A 40 -9.515 -14.955 0.548 1.00 0.00 N ATOM 0 H LYS A 40 -5.132 -14.313 -1.098 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.852 -17.145 -0.613 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.576 -15.283 -2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.145 -16.665 -3.075 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.096 -17.382 -1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.770 -18.142 -1.028 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.298 -17.089 0.602 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.758 -16.253 0.629 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.648 -14.310 -0.241 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.658 -15.168 -1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.994 -14.065 0.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.176 -15.749 0.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.197 -14.917 1.537 1.00 0.00 H new ATOM 679 N SER A 41 -3.858 -15.923 -3.510 1.00 0.00 N ATOM 680 CA SER A 41 -2.910 -16.061 -4.604 1.00 0.00 C ATOM 681 C SER A 41 -1.531 -15.543 -4.208 1.00 0.00 C ATOM 682 O SER A 41 -0.521 -16.225 -4.379 1.00 0.00 O ATOM 683 CB SER A 41 -3.412 -15.296 -5.826 1.00 0.00 C ATOM 684 OG SER A 41 -4.602 -15.907 -6.307 1.00 0.00 O ATOM 0 H SER A 41 -4.573 -15.212 -3.664 1.00 0.00 H new ATOM 0 HA SER A 41 -2.823 -17.121 -4.844 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.604 -14.255 -5.564 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.650 -15.293 -6.606 1.00 0.00 H new ATOM 0 HG SER A 41 -4.928 -15.417 -7.091 1.00 0.00 H new ATOM 690 N GLY A 42 -1.504 -14.313 -3.697 1.00 0.00 N ATOM 691 CA GLY A 42 -0.253 -13.677 -3.296 1.00 0.00 C ATOM 692 C GLY A 42 0.388 -14.396 -2.122 1.00 0.00 C ATOM 693 O GLY A 42 1.606 -14.560 -2.074 1.00 0.00 O ATOM 0 H GLY A 42 -2.334 -13.739 -3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.438 -13.668 -4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.442 -12.638 -3.028 1.00 0.00 H new ATOM 697 N ASP A 43 -0.438 -14.819 -1.174 1.00 0.00 N ATOM 698 CA ASP A 43 0.066 -15.518 -0.001 1.00 0.00 C ATOM 699 C ASP A 43 1.022 -14.626 0.784 1.00 0.00 C ATOM 700 O ASP A 43 0.819 -14.376 1.973 1.00 0.00 O ATOM 701 CB ASP A 43 0.785 -16.791 -0.437 1.00 0.00 C ATOM 702 CG ASP A 43 1.383 -17.497 0.775 1.00 0.00 C ATOM 703 OD1 ASP A 43 0.684 -17.623 1.767 1.00 0.00 O ATOM 704 OD2 ASP A 43 2.531 -17.901 0.694 1.00 0.00 O ATOM 0 H ASP A 43 -1.450 -14.692 -1.194 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.774 -15.776 0.644 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.087 -17.455 -0.947 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.572 -16.547 -1.150 1.00 0.00 H new ATOM 756 N HIS A 47 3.791 -8.646 -1.385 1.00 0.00 N ATOM 757 CA HIS A 47 3.593 -7.944 -0.124 1.00 0.00 C ATOM 758 C HIS A 47 4.520 -6.737 -0.031 1.00 0.00 C ATOM 759 O HIS A 47 5.733 -6.883 0.117 1.00 0.00 O ATOM 760 CB HIS A 47 3.867 -8.890 1.046 1.00 0.00 C ATOM 761 CG HIS A 47 5.240 -9.488 0.896 1.00 0.00 C ATOM 762 ND1 HIS A 47 5.488 -10.570 0.066 1.00 0.00 N ATOM 763 CD2 HIS A 47 6.448 -9.165 1.462 1.00 0.00 C ATOM 764 CE1 HIS A 47 6.800 -10.857 0.155 1.00 0.00 C ATOM 765 NE2 HIS A 47 7.431 -10.031 0.994 1.00 0.00 N ATOM 0 HA HIS A 47 2.560 -7.598 -0.080 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.795 -8.349 1.990 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.116 -9.679 1.073 1.00 0.00 H new ATOM 0 HD2 HIS A 47 6.611 -8.361 2.164 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.283 -11.657 -0.386 1.00 0.00 H new ATOM 0 HE2 HIS A 47 8.421 -10.034 1.239 1.00 0.00 H new ATOM 774 N GLY A 48 3.939 -5.547 -0.116 1.00 0.00 N ATOM 775 CA GLY A 48 4.717 -4.317 -0.035 1.00 0.00 C ATOM 776 C GLY A 48 3.799 -3.102 0.011 1.00 0.00 C ATOM 777 O GLY A 48 2.671 -3.148 -0.479 1.00 0.00 O ATOM 0 H GLY A 48 2.936 -5.407 -0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.347 -4.337 0.854 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.382 -4.244 -0.895 1.00 0.00 H new ATOM 781 N HIS A 49 4.285 -2.013 0.598 1.00 0.00 N ATOM 782 CA HIS A 49 3.487 -0.797 0.689 1.00 0.00 C ATOM 783 C HIS A 49 4.319 0.420 0.300 1.00 0.00 C ATOM 784 O HIS A 49 5.548 0.378 0.312 1.00 0.00 O ATOM 785 CB HIS A 49 2.936 -0.618 2.104 1.00 0.00 C ATOM 786 CG HIS A 49 4.002 -0.955 3.109 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.393 -2.260 3.360 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.760 -0.169 3.940 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.345 -2.222 4.309 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.607 -0.971 4.698 1.00 0.00 N ATOM 0 H HIS A 49 5.215 -1.948 1.012 1.00 0.00 H new ATOM 0 HA HIS A 49 2.651 -0.889 -0.004 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.600 0.409 2.247 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.068 -1.261 2.251 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.707 0.908 3.997 1.00 0.00 H new ATOM 0 HE1 HIS A 49 5.838 -3.096 4.708 1.00 0.00 H new ATOM 0 HE2 HIS A 49 6.283 -0.669 5.400 1.00 0.00 H new ATOM 799 N VAL A 50 3.630 1.501 -0.051 1.00 0.00 N ATOM 800 CA VAL A 50 4.298 2.731 -0.455 1.00 0.00 C ATOM 801 C VAL A 50 3.974 3.861 0.521 1.00 0.00 C ATOM 802 O VAL A 50 2.832 4.007 0.956 1.00 0.00 O ATOM 803 CB VAL A 50 3.843 3.115 -1.869 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.816 4.637 -2.020 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.809 2.520 -2.895 1.00 0.00 C ATOM 0 H VAL A 50 2.611 1.549 -0.064 1.00 0.00 H new ATOM 0 HA VAL A 50 5.376 2.569 -0.449 1.00 0.00 H new ATOM 0 HB VAL A 50 2.840 2.723 -2.037 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.492 4.897 -3.028 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.123 5.062 -1.294 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.815 5.038 -1.846 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.486 2.793 -3.900 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.812 2.908 -2.718 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.818 1.434 -2.799 1.00 0.00 H new ATOM 815 N ASP A 51 4.983 4.665 0.856 1.00 0.00 N ATOM 816 CA ASP A 51 4.776 5.780 1.772 1.00 0.00 C ATOM 817 C ASP A 51 5.142 7.098 1.105 1.00 0.00 C ATOM 818 O ASP A 51 6.178 7.210 0.449 1.00 0.00 O ATOM 819 CB ASP A 51 5.613 5.603 3.041 1.00 0.00 C ATOM 820 CG ASP A 51 5.536 4.158 3.520 1.00 0.00 C ATOM 821 OD1 ASP A 51 4.758 3.408 2.953 1.00 0.00 O ATOM 822 OD2 ASP A 51 6.256 3.822 4.445 1.00 0.00 O ATOM 0 H ASP A 51 5.938 4.566 0.511 1.00 0.00 H new ATOM 0 HA ASP A 51 3.720 5.796 2.042 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.650 5.874 2.843 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.252 6.273 3.821 1.00 0.00 H new ATOM 827 N TRP A 52 4.286 8.096 1.285 1.00 0.00 N ATOM 828 CA TRP A 52 4.523 9.411 0.708 1.00 0.00 C ATOM 829 C TRP A 52 4.860 10.403 1.813 1.00 0.00 C ATOM 830 O TRP A 52 4.233 10.393 2.870 1.00 0.00 O ATOM 831 CB TRP A 52 3.277 9.883 -0.044 1.00 0.00 C ATOM 832 CG TRP A 52 3.406 9.539 -1.494 1.00 0.00 C ATOM 833 CD1 TRP A 52 3.141 8.327 -2.034 1.00 0.00 C ATOM 834 CD2 TRP A 52 3.826 10.395 -2.596 1.00 0.00 C ATOM 835 NE1 TRP A 52 3.371 8.385 -3.397 1.00 0.00 N ATOM 836 CE2 TRP A 52 3.796 9.638 -3.791 1.00 0.00 C ATOM 837 CE3 TRP A 52 4.227 11.741 -2.672 1.00 0.00 C ATOM 838 CZ2 TRP A 52 4.150 10.198 -5.020 1.00 0.00 C ATOM 839 CZ3 TRP A 52 4.584 12.307 -3.907 1.00 0.00 C ATOM 840 CH2 TRP A 52 4.546 11.538 -5.078 1.00 0.00 C ATOM 0 H TRP A 52 3.424 8.019 1.825 1.00 0.00 H new ATOM 0 HA TRP A 52 5.359 9.349 0.011 1.00 0.00 H new ATOM 0 HB2 TRP A 52 2.387 9.412 0.374 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.154 10.959 0.075 1.00 0.00 H new ATOM 0 HD1 TRP A 52 2.805 7.457 -1.490 1.00 0.00 H new ATOM 0 HE1 TRP A 52 3.242 7.598 -4.033 1.00 0.00 H new ATOM 0 HE3 TRP A 52 4.261 12.343 -1.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 4.118 9.601 -5.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.890 13.342 -3.954 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.822 11.980 -6.024 1.00 0.00 H new ATOM 851 N LEU A 53 5.698 11.238 1.667 1.00 0.00 N ATOM 852 CA LEU A 53 6.088 12.218 2.671 1.00 0.00 C ATOM 853 C LEU A 53 5.649 13.613 2.254 1.00 0.00 C ATOM 854 O LEU A 53 5.380 13.870 1.080 1.00 0.00 O ATOM 855 CB LEU A 53 7.606 12.199 2.882 1.00 0.00 C ATOM 856 CG LEU A 53 7.993 10.981 3.726 1.00 0.00 C ATOM 857 CD1 LEU A 53 7.946 9.715 2.868 1.00 0.00 C ATOM 858 CD2 LEU A 53 9.410 11.171 4.272 1.00 0.00 C ATOM 0 H LEU A 53 6.224 11.333 0.798 1.00 0.00 H new ATOM 0 HA LEU A 53 5.596 11.955 3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.117 12.164 1.920 1.00 0.00 H new ATOM 0 HB3 LEU A 53 7.926 13.115 3.379 1.00 0.00 H new ATOM 0 HG LEU A 53 7.290 10.880 4.553 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.223 8.853 3.476 1.00 0.00 H new ATOM 0 HD12 LEU A 53 6.937 9.576 2.479 1.00 0.00 H new ATOM 0 HD13 LEU A 53 8.645 9.812 2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.687 10.305 4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.109 11.275 3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.444 12.068 4.890 1.00 0.00 H new ATOM 870 N MET A 54 5.715 14.526 3.135 1.00 0.00 N ATOM 871 CA MET A 54 5.296 15.895 2.881 1.00 0.00 C ATOM 872 C MET A 54 6.067 16.501 1.713 1.00 0.00 C ATOM 873 O MET A 54 5.829 17.646 1.332 1.00 0.00 O ATOM 874 CB MET A 54 5.511 16.734 4.141 1.00 0.00 C ATOM 875 CG MET A 54 7.005 16.800 4.465 1.00 0.00 C ATOM 876 SD MET A 54 7.262 16.403 6.212 1.00 0.00 S ATOM 877 CE MET A 54 8.726 15.361 5.999 1.00 0.00 C ATOM 0 H MET A 54 6.064 14.370 4.080 1.00 0.00 H new ATOM 0 HA MET A 54 4.238 15.890 2.617 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.116 17.739 3.993 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.966 16.298 4.978 1.00 0.00 H new ATOM 0 HG2 MET A 54 7.555 16.099 3.837 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.392 17.795 4.247 1.00 0.00 H new ATOM 0 HE1 MET A 54 9.061 15.000 6.972 1.00 0.00 H new ATOM 0 HE2 MET A 54 8.478 14.511 5.363 1.00 0.00 H new ATOM 0 HE3 MET A 54 9.522 15.943 5.534 1.00 0.00 H new ATOM 887 N TYR A 55 6.987 15.729 1.139 1.00 0.00 N ATOM 888 CA TYR A 55 7.770 16.220 0.012 1.00 0.00 C ATOM 889 C TYR A 55 8.707 15.138 -0.525 1.00 0.00 C ATOM 890 O TYR A 55 9.559 15.410 -1.371 1.00 0.00 O ATOM 891 CB TYR A 55 8.583 17.447 0.440 1.00 0.00 C ATOM 892 CG TYR A 55 9.975 17.024 0.849 1.00 0.00 C ATOM 893 CD1 TYR A 55 10.996 16.964 -0.107 1.00 0.00 C ATOM 894 CD2 TYR A 55 10.241 16.686 2.181 1.00 0.00 C ATOM 895 CE1 TYR A 55 12.283 16.565 0.269 1.00 0.00 C ATOM 896 CE2 TYR A 55 11.529 16.288 2.557 1.00 0.00 C ATOM 897 CZ TYR A 55 12.550 16.227 1.601 1.00 0.00 C ATOM 898 OH TYR A 55 13.818 15.832 1.971 1.00 0.00 O ATOM 0 H TYR A 55 7.205 14.776 1.431 1.00 0.00 H new ATOM 0 HA TYR A 55 7.081 16.498 -0.785 1.00 0.00 H new ATOM 0 HB2 TYR A 55 8.637 18.163 -0.380 1.00 0.00 H new ATOM 0 HB3 TYR A 55 8.088 17.951 1.270 1.00 0.00 H new ATOM 0 HD1 TYR A 55 10.790 17.226 -1.134 1.00 0.00 H new ATOM 0 HD2 TYR A 55 9.453 16.732 2.918 1.00 0.00 H new ATOM 0 HE1 TYR A 55 13.071 16.518 -0.468 1.00 0.00 H new ATOM 0 HE2 TYR A 55 11.735 16.028 3.585 1.00 0.00 H new ATOM 0 HH TYR A 55 13.832 15.635 2.931 1.00 0.00 H new ATOM 908 N THR A 56 8.712 13.931 -0.112 1.00 0.00 N ATOM 909 CA THR A 56 9.563 12.833 -0.562 1.00 0.00 C ATOM 910 C THR A 56 8.759 11.545 -0.721 1.00 0.00 C ATOM 911 O THR A 56 7.667 11.408 -0.170 1.00 0.00 O ATOM 912 CB THR A 56 10.698 12.610 0.444 1.00 0.00 C ATOM 913 OG1 THR A 56 10.568 13.539 1.512 1.00 0.00 O ATOM 914 CG2 THR A 56 12.049 12.811 -0.245 1.00 0.00 C ATOM 0 H THR A 56 8.069 13.628 0.620 1.00 0.00 H new ATOM 0 HA THR A 56 9.980 13.101 -1.533 1.00 0.00 H new ATOM 0 HB THR A 56 10.642 11.593 0.832 1.00 0.00 H new ATOM 0 HG1 THR A 56 11.194 14.281 1.378 1.00 0.00 H new ATOM 0 HG21 THR A 56 12.852 12.651 0.475 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.149 12.099 -1.064 1.00 0.00 H new ATOM 0 HG23 THR A 56 12.110 13.826 -0.637 1.00 0.00 H new ATOM 922 N ASP A 57 9.168 10.583 -1.378 1.00 0.00 N ATOM 923 CA ASP A 57 8.505 9.303 -1.598 1.00 0.00 C ATOM 924 C ASP A 57 9.293 8.177 -0.934 1.00 0.00 C ATOM 925 O ASP A 57 10.523 8.160 -0.979 1.00 0.00 O ATOM 926 CB ASP A 57 8.387 9.026 -3.097 1.00 0.00 C ATOM 927 CG ASP A 57 9.717 8.514 -3.637 1.00 0.00 C ATOM 928 OD1 ASP A 57 10.728 9.135 -3.352 1.00 0.00 O ATOM 929 OD2 ASP A 57 9.706 7.509 -4.328 1.00 0.00 O ATOM 0 H ASP A 57 10.071 10.621 -1.850 1.00 0.00 H new ATOM 0 HA ASP A 57 7.509 9.349 -1.158 1.00 0.00 H new ATOM 0 HB2 ASP A 57 7.603 8.290 -3.279 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.098 9.936 -3.622 1.00 0.00 H new ATOM 934 N ALA A 58 8.579 7.240 -0.315 1.00 0.00 N ATOM 935 CA ALA A 58 9.232 6.120 0.356 1.00 0.00 C ATOM 936 C ALA A 58 8.592 4.797 -0.054 1.00 0.00 C ATOM 937 O ALA A 58 7.417 4.748 -0.416 1.00 0.00 O ATOM 938 CB ALA A 58 9.136 6.291 1.873 1.00 0.00 C ATOM 0 H ALA A 58 7.560 7.233 -0.264 1.00 0.00 H new ATOM 0 HA ALA A 58 10.281 6.107 0.059 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.626 5.451 2.366 1.00 0.00 H new ATOM 0 HB2 ALA A 58 9.626 7.219 2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.088 6.325 2.170 1.00 0.00 H new ATOM 944 N LYS A 59 9.377 3.725 0.011 1.00 0.00 N ATOM 945 CA LYS A 59 8.886 2.402 -0.347 1.00 0.00 C ATOM 946 C LYS A 59 9.448 1.359 0.602 1.00 0.00 C ATOM 947 O LYS A 59 10.592 1.461 1.045 1.00 0.00 O ATOM 948 CB LYS A 59 9.300 2.050 -1.774 1.00 0.00 C ATOM 949 CG LYS A 59 8.122 2.280 -2.717 1.00 0.00 C ATOM 950 CD LYS A 59 8.642 2.569 -4.125 1.00 0.00 C ATOM 951 CE LYS A 59 9.069 4.035 -4.218 1.00 0.00 C ATOM 952 NZ LYS A 59 9.302 4.397 -5.645 1.00 0.00 N ATOM 0 H LYS A 59 10.353 3.748 0.308 1.00 0.00 H new ATOM 0 HA LYS A 59 7.798 2.412 -0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.149 2.662 -2.079 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.622 1.010 -1.824 1.00 0.00 H new ATOM 0 HG2 LYS A 59 7.476 1.402 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 59 7.517 3.115 -2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.486 1.918 -4.354 1.00 0.00 H new ATOM 0 HD3 LYS A 59 7.867 2.357 -4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 59 8.299 4.677 -3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 59 9.977 4.197 -3.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 9.592 5.394 -5.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.052 3.793 -6.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 8.425 4.257 -6.186 1.00 0.00 H new ATOM 966 N GLU A 60 8.647 0.349 0.900 1.00 0.00 N ATOM 967 CA GLU A 60 9.091 -0.713 1.787 1.00 0.00 C ATOM 968 C GLU A 60 8.587 -2.061 1.284 1.00 0.00 C ATOM 969 O GLU A 60 7.606 -2.602 1.793 1.00 0.00 O ATOM 970 CB GLU A 60 8.585 -0.454 3.205 1.00 0.00 C ATOM 971 CG GLU A 60 8.725 -1.729 4.037 1.00 0.00 C ATOM 972 CD GLU A 60 9.218 -1.384 5.438 1.00 0.00 C ATOM 973 OE1 GLU A 60 8.389 -1.051 6.271 1.00 0.00 O ATOM 974 OE2 GLU A 60 10.415 -1.456 5.659 1.00 0.00 O ATOM 0 H GLU A 60 7.697 0.242 0.545 1.00 0.00 H new ATOM 0 HA GLU A 60 10.181 -0.731 1.801 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.153 0.356 3.663 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.542 -0.137 3.178 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.765 -2.242 4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 60 9.423 -2.413 3.555 1.00 0.00 H new