USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 23 ASN : amide:sc= -1.29 K(o=-1.3,f=-0.42) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot -84:sc= 1.13 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.0177 K(o=-0.018,f=-0.89) USER MOD Single : A 42 MET CE :methyl 146:sc= -0.773 (180deg=-2.35!) USER MOD Single : A 43 MET CE :methyl 135:sc= -0.478 (180deg=-0.953) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.736 USER MOD Single : A 50 ASN : amide:sc= -2.56 K(o=-2.6,f=-6.5!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 158:sc= -0.0679 (180deg=-0.369) USER MOD Single : A 60 HIS : no HD1:sc= -1.72! K(o=-1.7!,f=0.32) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -9.264 10.518 6.090 1.00 0.00 N ATOM 199 CA ARG A 18 -8.600 9.371 6.698 1.00 0.00 C ATOM 200 C ARG A 18 -9.393 8.091 6.454 1.00 0.00 C ATOM 201 O ARG A 18 -9.621 7.305 7.374 1.00 0.00 O ATOM 202 CB ARG A 18 -8.423 9.595 8.201 1.00 0.00 C ATOM 203 CG ARG A 18 -7.379 10.646 8.542 1.00 0.00 C ATOM 204 CD ARG A 18 -7.387 10.979 10.025 1.00 0.00 C ATOM 205 NE ARG A 18 -6.592 12.167 10.324 1.00 0.00 N ATOM 206 CZ ARG A 18 -6.083 12.429 11.522 1.00 0.00 C ATOM 207 NH1 ARG A 18 -6.283 11.590 12.529 1.00 0.00 N ATOM 208 NH2 ARG A 18 -5.370 13.531 11.715 1.00 0.00 N ATOM 0 HA ARG A 18 -7.619 9.264 6.235 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.380 9.893 8.630 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.143 8.652 8.670 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.391 10.286 8.254 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.569 11.550 7.964 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.414 11.137 10.355 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.998 10.131 10.589 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.418 12.832 9.571 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.829 10.741 12.384 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.891 11.794 13.448 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.212 14.178 10.943 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.980 13.731 12.636 1.00 0.00 H new ATOM 222 N TRP A 19 -9.811 7.889 5.210 1.00 0.00 N ATOM 223 CA TRP A 19 -10.580 6.704 4.845 1.00 0.00 C ATOM 224 C TRP A 19 -10.325 6.316 3.392 1.00 0.00 C ATOM 225 O TRP A 19 -10.059 7.172 2.548 1.00 0.00 O ATOM 226 CB TRP A 19 -12.073 6.951 5.066 1.00 0.00 C ATOM 227 CG TRP A 19 -12.461 6.992 6.513 1.00 0.00 C ATOM 228 CD1 TRP A 19 -12.675 8.106 7.273 1.00 0.00 C ATOM 229 CD2 TRP A 19 -12.678 5.869 7.374 1.00 0.00 C ATOM 230 NE1 TRP A 19 -13.012 7.743 8.554 1.00 0.00 N ATOM 231 CE2 TRP A 19 -13.022 6.376 8.642 1.00 0.00 C ATOM 232 CE3 TRP A 19 -12.618 4.484 7.196 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -13.303 5.547 9.724 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -12.897 3.662 8.272 1.00 0.00 C ATOM 235 CH2 TRP A 19 -13.236 4.195 9.522 1.00 0.00 C ATOM 0 H TRP A 19 -9.631 8.530 4.437 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.257 5.881 5.483 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.351 7.894 4.596 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.641 6.166 4.567 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -12.592 9.123 6.919 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -13.221 8.387 9.317 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -12.358 4.064 6.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -13.565 5.956 10.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.853 2.590 8.146 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.449 3.526 10.343 1.00 0.00 H new ATOM 246 N CYS A 20 -10.409 5.021 3.107 1.00 0.00 N ATOM 247 CA CYS A 20 -10.187 4.519 1.756 1.00 0.00 C ATOM 248 C CYS A 20 -11.506 4.117 1.102 1.00 0.00 C ATOM 249 O CYS A 20 -12.483 3.810 1.787 1.00 0.00 O ATOM 250 CB CYS A 20 -9.234 3.323 1.784 1.00 0.00 C ATOM 251 SG CYS A 20 -7.470 3.778 1.748 1.00 0.00 S ATOM 0 H CYS A 20 -10.629 4.300 3.794 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.738 5.319 1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.429 2.737 2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.450 2.680 0.931 1.00 0.00 H new ATOM 256 N HIS A 21 -11.527 4.121 -0.227 1.00 0.00 N ATOM 257 CA HIS A 21 -12.725 3.756 -0.974 1.00 0.00 C ATOM 258 C HIS A 21 -12.359 3.087 -2.296 1.00 0.00 C ATOM 259 O HIS A 21 -11.633 3.658 -3.111 1.00 0.00 O ATOM 260 CB HIS A 21 -13.585 4.993 -1.236 1.00 0.00 C ATOM 261 CG HIS A 21 -15.027 4.677 -1.488 1.00 0.00 C ATOM 262 ND1 HIS A 21 -15.513 4.313 -2.726 1.00 0.00 N ATOM 263 CD2 HIS A 21 -16.092 4.671 -0.652 1.00 0.00 C ATOM 264 CE1 HIS A 21 -16.813 4.098 -2.641 1.00 0.00 C ATOM 265 NE2 HIS A 21 -17.190 4.308 -1.393 1.00 0.00 N ATOM 0 H HIS A 21 -10.728 4.373 -0.809 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.295 3.047 -0.374 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -13.513 5.664 -0.380 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -13.183 5.529 -2.096 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -16.080 4.908 0.402 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -17.459 3.801 -3.454 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -18.141 4.216 -1.037 1.00 0.00 H new ATOM 274 N ASP A 22 -12.865 1.876 -2.500 1.00 0.00 N ATOM 275 CA ASP A 22 -12.591 1.130 -3.723 1.00 0.00 C ATOM 276 C ASP A 22 -13.884 0.615 -4.346 1.00 0.00 C ATOM 277 O ASP A 22 -14.273 1.039 -5.434 1.00 0.00 O ATOM 278 CB ASP A 22 -11.649 -0.039 -3.432 1.00 0.00 C ATOM 279 CG ASP A 22 -11.420 -0.915 -4.649 1.00 0.00 C ATOM 280 OD1 ASP A 22 -11.519 -0.396 -5.781 1.00 0.00 O ATOM 281 OD2 ASP A 22 -11.141 -2.118 -4.469 1.00 0.00 O ATOM 0 H ASP A 22 -13.467 1.390 -1.835 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.111 1.805 -4.432 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.692 0.348 -3.081 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -12.063 -0.644 -2.625 1.00 0.00 H new ATOM 286 N ASN A 23 -14.546 -0.303 -3.649 1.00 0.00 N ATOM 287 CA ASN A 23 -15.795 -0.878 -4.135 1.00 0.00 C ATOM 288 C ASN A 23 -16.909 -0.707 -3.107 1.00 0.00 C ATOM 289 O ASN A 23 -17.741 -1.595 -2.924 1.00 0.00 O ATOM 290 CB ASN A 23 -15.607 -2.362 -4.457 1.00 0.00 C ATOM 291 CG ASN A 23 -14.449 -2.605 -5.406 1.00 0.00 C ATOM 292 OD1 ASN A 23 -14.481 -2.185 -6.563 1.00 0.00 O ATOM 293 ND2 ASN A 23 -13.418 -3.286 -4.918 1.00 0.00 N ATOM 0 H ASN A 23 -14.238 -0.664 -2.746 1.00 0.00 H new ATOM 0 HA ASN A 23 -16.079 -0.349 -5.045 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -15.437 -2.913 -3.532 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -16.523 -2.754 -4.898 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.609 -3.480 -5.509 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.435 -3.615 -3.953 1.00 0.00 H new ATOM 300 N GLY A 24 -16.919 0.442 -2.438 1.00 0.00 N ATOM 301 CA GLY A 24 -17.935 0.710 -1.437 1.00 0.00 C ATOM 302 C GLY A 24 -17.454 0.413 -0.030 1.00 0.00 C ATOM 303 O GLY A 24 -17.880 1.059 0.928 1.00 0.00 O ATOM 0 H GLY A 24 -16.241 1.192 -2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.238 1.755 -1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.819 0.109 -1.650 1.00 0.00 H new ATOM 307 N VAL A 25 -16.566 -0.568 0.096 1.00 0.00 N ATOM 308 CA VAL A 25 -16.028 -0.949 1.396 1.00 0.00 C ATOM 309 C VAL A 25 -15.068 0.110 1.926 1.00 0.00 C ATOM 310 O VAL A 25 -14.265 0.665 1.177 1.00 0.00 O ATOM 311 CB VAL A 25 -15.294 -2.301 1.325 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.758 -2.691 2.694 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.217 -3.380 0.778 1.00 0.00 C ATOM 0 H VAL A 25 -16.204 -1.113 -0.686 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.876 -1.039 2.075 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.448 -2.200 0.646 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.243 -3.649 2.624 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.061 -1.929 3.043 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.586 -2.775 3.398 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.682 -4.329 0.735 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.084 -3.482 1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.547 -3.103 -0.223 1.00 0.00 H new ATOM 323 N ASN A 26 -15.157 0.386 3.223 1.00 0.00 N ATOM 324 CA ASN A 26 -14.296 1.380 3.854 1.00 0.00 C ATOM 325 C ASN A 26 -13.163 0.708 4.624 1.00 0.00 C ATOM 326 O ASN A 26 -13.342 -0.365 5.201 1.00 0.00 O ATOM 327 CB ASN A 26 -15.112 2.268 4.796 1.00 0.00 C ATOM 328 CG ASN A 26 -15.864 3.357 4.056 1.00 0.00 C ATOM 329 OD1 ASN A 26 -17.016 3.175 3.663 1.00 0.00 O ATOM 330 ND2 ASN A 26 -15.213 4.499 3.863 1.00 0.00 N ATOM 0 H ASN A 26 -15.816 -0.064 3.858 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.861 1.998 3.069 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -15.821 1.652 5.349 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.446 2.724 5.529 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -15.668 5.269 3.372 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.258 4.606 4.206 1.00 0.00 H new ATOM 337 N TYR A 27 -11.998 1.346 4.629 1.00 0.00 N ATOM 338 CA TYR A 27 -10.836 0.810 5.327 1.00 0.00 C ATOM 339 C TYR A 27 -10.166 1.886 6.177 1.00 0.00 C ATOM 340 O TYR A 27 -10.341 3.081 5.938 1.00 0.00 O ATOM 341 CB TYR A 27 -9.832 0.238 4.324 1.00 0.00 C ATOM 342 CG TYR A 27 -10.455 -0.692 3.308 1.00 0.00 C ATOM 343 CD1 TYR A 27 -10.751 -2.010 3.632 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.749 -0.252 2.023 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.319 -2.864 2.706 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.319 -1.098 1.091 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.602 -2.402 1.437 1.00 0.00 C ATOM 348 OH TYR A 27 -12.169 -3.249 0.512 1.00 0.00 O ATOM 0 H TYR A 27 -11.833 2.235 4.157 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.176 0.012 5.987 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.345 1.061 3.801 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.054 -0.299 4.867 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.533 -2.374 4.625 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.528 0.769 1.748 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.540 -3.887 2.974 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.542 -0.740 0.097 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.467 -3.782 0.083 1.00 0.00 H new ATOM 358 N LYS A 28 -9.397 1.452 7.170 1.00 0.00 N ATOM 359 CA LYS A 28 -8.698 2.375 8.056 1.00 0.00 C ATOM 360 C LYS A 28 -7.246 2.551 7.622 1.00 0.00 C ATOM 361 O LYS A 28 -6.639 1.634 7.068 1.00 0.00 O ATOM 362 CB LYS A 28 -8.753 1.870 9.499 1.00 0.00 C ATOM 363 CG LYS A 28 -10.078 2.143 10.189 1.00 0.00 C ATOM 364 CD LYS A 28 -10.203 1.362 11.486 1.00 0.00 C ATOM 365 CE LYS A 28 -9.656 2.150 12.666 1.00 0.00 C ATOM 366 NZ LYS A 28 -9.326 1.267 13.819 1.00 0.00 N ATOM 0 H LYS A 28 -9.242 0.466 7.381 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.196 3.343 7.998 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.563 0.797 9.507 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.952 2.339 10.070 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.169 3.209 10.395 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.898 1.876 9.522 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.250 1.117 11.665 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.665 0.418 11.397 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.763 2.693 12.357 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.389 2.894 12.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.956 1.843 14.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.184 0.768 14.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.607 0.573 13.530 1.00 0.00 H new ATOM 380 N ILE A 29 -6.695 3.732 7.880 1.00 0.00 N ATOM 381 CA ILE A 29 -5.314 4.025 7.518 1.00 0.00 C ATOM 382 C ILE A 29 -4.366 2.962 8.062 1.00 0.00 C ATOM 383 O ILE A 29 -4.167 2.852 9.271 1.00 0.00 O ATOM 384 CB ILE A 29 -4.875 5.405 8.044 1.00 0.00 C ATOM 385 CG1 ILE A 29 -5.773 6.503 7.469 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.418 5.667 7.693 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.556 6.748 5.992 1.00 0.00 C ATOM 0 H ILE A 29 -7.184 4.501 8.338 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.267 4.028 6.429 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.974 5.412 9.130 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.816 6.233 7.635 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.594 7.430 8.013 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.123 6.646 8.071 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.791 4.899 8.146 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.295 5.644 6.610 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.225 7.538 5.652 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.522 7.049 5.821 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.764 5.833 5.437 1.00 0.00 H new ATOM 399 N GLY A 30 -3.781 2.180 7.159 1.00 0.00 N ATOM 400 CA GLY A 30 -2.859 1.136 7.567 1.00 0.00 C ATOM 401 C GLY A 30 -3.427 -0.253 7.356 1.00 0.00 C ATOM 402 O GLY A 30 -2.684 -1.203 7.111 1.00 0.00 O ATOM 0 H GLY A 30 -3.929 2.251 6.152 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.931 1.235 7.004 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.609 1.267 8.620 1.00 0.00 H new ATOM 406 N GLU A 31 -4.747 -0.373 7.455 1.00 0.00 N ATOM 407 CA GLU A 31 -5.413 -1.658 7.276 1.00 0.00 C ATOM 408 C GLU A 31 -5.183 -2.198 5.867 1.00 0.00 C ATOM 409 O GLU A 31 -4.638 -1.507 5.006 1.00 0.00 O ATOM 410 CB GLU A 31 -6.913 -1.522 7.544 1.00 0.00 C ATOM 411 CG GLU A 31 -7.279 -1.614 9.016 1.00 0.00 C ATOM 412 CD GLU A 31 -7.249 -3.037 9.537 1.00 0.00 C ATOM 413 OE1 GLU A 31 -7.464 -3.969 8.734 1.00 0.00 O ATOM 414 OE2 GLU A 31 -7.009 -3.219 10.749 1.00 0.00 O ATOM 0 H GLU A 31 -5.376 0.404 7.658 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.987 -2.362 7.990 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.258 -0.566 7.151 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.443 -2.301 6.997 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.588 -1.004 9.597 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.275 -1.197 9.166 1.00 0.00 H new ATOM 421 N LYS A 32 -5.603 -3.438 5.640 1.00 0.00 N ATOM 422 CA LYS A 32 -5.445 -4.073 4.337 1.00 0.00 C ATOM 423 C LYS A 32 -6.628 -4.985 4.029 1.00 0.00 C ATOM 424 O LYS A 32 -7.266 -5.518 4.937 1.00 0.00 O ATOM 425 CB LYS A 32 -4.143 -4.876 4.292 1.00 0.00 C ATOM 426 CG LYS A 32 -2.909 -4.053 4.620 1.00 0.00 C ATOM 427 CD LYS A 32 -1.793 -4.920 5.177 1.00 0.00 C ATOM 428 CE LYS A 32 -0.834 -4.110 6.036 1.00 0.00 C ATOM 429 NZ LYS A 32 0.226 -4.964 6.640 1.00 0.00 N ATOM 0 H LYS A 32 -6.056 -4.023 6.342 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.407 -3.289 3.581 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.213 -5.706 4.995 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.027 -5.309 3.298 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.561 -3.543 3.722 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.167 -3.281 5.345 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.220 -5.728 5.770 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.246 -5.382 4.356 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.371 -3.332 5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.391 -3.608 6.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.859 -4.375 7.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.214 -5.691 7.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.774 -5.423 5.885 1.00 0.00 H new ATOM 443 N TRP A 33 -6.915 -5.160 2.744 1.00 0.00 N ATOM 444 CA TRP A 33 -8.021 -6.010 2.317 1.00 0.00 C ATOM 445 C TRP A 33 -7.655 -6.790 1.059 1.00 0.00 C ATOM 446 O TRP A 33 -6.643 -6.509 0.417 1.00 0.00 O ATOM 447 CB TRP A 33 -9.271 -5.165 2.063 1.00 0.00 C ATOM 448 CG TRP A 33 -9.107 -4.185 0.941 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.410 -4.388 -0.375 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.599 -2.850 1.036 1.00 0.00 C ATOM 451 NE1 TRP A 33 -9.121 -3.259 -1.104 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.623 -2.301 -0.261 1.00 0.00 C ATOM 453 CE3 TRP A 33 -8.129 -2.064 2.092 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -8.194 -1.004 -0.528 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.702 -0.777 1.825 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.738 -0.257 0.524 1.00 0.00 C ATOM 0 H TRP A 33 -6.398 -4.725 1.980 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.228 -6.723 3.115 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.108 -5.826 1.839 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.527 -4.624 2.974 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.817 -5.301 -0.783 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.256 -3.152 -2.109 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.100 -2.455 3.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.220 -0.602 -1.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.334 -0.161 2.633 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.399 0.753 0.348 1.00 0.00 H new ATOM 467 N ASP A 34 -8.483 -7.769 0.714 1.00 0.00 N ATOM 468 CA ASP A 34 -8.246 -8.589 -0.469 1.00 0.00 C ATOM 469 C ASP A 34 -9.070 -8.089 -1.651 1.00 0.00 C ATOM 470 O ASP A 34 -10.099 -7.437 -1.471 1.00 0.00 O ATOM 471 CB ASP A 34 -8.585 -10.052 -0.178 1.00 0.00 C ATOM 472 CG ASP A 34 -7.520 -10.738 0.654 1.00 0.00 C ATOM 473 OD1 ASP A 34 -6.322 -10.549 0.357 1.00 0.00 O ATOM 474 OD2 ASP A 34 -7.884 -11.465 1.602 1.00 0.00 O ATOM 0 H ASP A 34 -9.324 -8.015 1.236 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.190 -8.513 -0.727 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.540 -10.104 0.345 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.708 -10.588 -1.119 1.00 0.00 H new ATOM 479 N ARG A 35 -8.610 -8.396 -2.859 1.00 0.00 N ATOM 480 CA ARG A 35 -9.303 -7.976 -4.071 1.00 0.00 C ATOM 481 C ARG A 35 -8.931 -8.872 -5.249 1.00 0.00 C ATOM 482 O ARG A 35 -8.040 -9.714 -5.142 1.00 0.00 O ATOM 483 CB ARG A 35 -8.966 -6.520 -4.398 1.00 0.00 C ATOM 484 CG ARG A 35 -7.552 -6.325 -4.921 1.00 0.00 C ATOM 485 CD ARG A 35 -7.420 -5.024 -5.697 1.00 0.00 C ATOM 486 NE ARG A 35 -8.057 -5.103 -7.010 1.00 0.00 N ATOM 487 CZ ARG A 35 -8.045 -4.110 -7.893 1.00 0.00 C ATOM 488 NH1 ARG A 35 -7.433 -2.970 -7.606 1.00 0.00 N ATOM 489 NH2 ARG A 35 -8.646 -4.258 -9.066 1.00 0.00 N ATOM 0 H ARG A 35 -7.760 -8.934 -3.025 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.375 -8.063 -3.895 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.673 -6.150 -5.140 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.099 -5.915 -3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.851 -6.325 -4.086 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.282 -7.163 -5.564 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.870 -4.213 -5.124 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.365 -4.781 -5.820 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.537 -5.967 -7.262 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.969 -2.853 -6.705 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.426 -2.210 -8.286 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.118 -5.134 -9.290 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.637 -3.496 -9.744 1.00 0.00 H new ATOM 503 N GLN A 36 -9.621 -8.684 -6.369 1.00 0.00 N ATOM 504 CA GLN A 36 -9.364 -9.477 -7.566 1.00 0.00 C ATOM 505 C GLN A 36 -8.226 -8.874 -8.384 1.00 0.00 C ATOM 506 O GLN A 36 -8.101 -7.655 -8.487 1.00 0.00 O ATOM 507 CB GLN A 36 -10.628 -9.572 -8.422 1.00 0.00 C ATOM 508 CG GLN A 36 -10.508 -10.553 -9.577 1.00 0.00 C ATOM 509 CD GLN A 36 -11.761 -10.606 -10.429 1.00 0.00 C ATOM 510 OE1 GLN A 36 -12.869 -10.383 -9.940 1.00 0.00 O ATOM 511 NE2 GLN A 36 -11.591 -10.902 -11.713 1.00 0.00 N ATOM 0 H GLN A 36 -10.362 -7.990 -6.473 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.071 -10.479 -7.252 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.464 -9.869 -7.789 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.864 -8.584 -8.818 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.660 -10.272 -10.201 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.298 -11.548 -9.184 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.654 -11.080 -12.076 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.397 -10.952 -12.336 1.00 0.00 H new ATOM 520 N GLY A 37 -7.398 -9.738 -8.963 1.00 0.00 N ATOM 521 CA GLY A 37 -6.281 -9.272 -9.764 1.00 0.00 C ATOM 522 C GLY A 37 -6.682 -8.959 -11.192 1.00 0.00 C ATOM 523 O GLY A 37 -7.846 -9.104 -11.562 1.00 0.00 O ATOM 0 H GLY A 37 -7.481 -10.752 -8.892 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.856 -8.379 -9.305 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.499 -10.031 -9.768 1.00 0.00 H new ATOM 527 N GLU A 38 -5.715 -8.528 -11.995 1.00 0.00 N ATOM 528 CA GLU A 38 -5.975 -8.191 -13.390 1.00 0.00 C ATOM 529 C GLU A 38 -6.739 -9.313 -14.087 1.00 0.00 C ATOM 530 O GLU A 38 -7.830 -9.101 -14.613 1.00 0.00 O ATOM 531 CB GLU A 38 -4.661 -7.920 -14.126 1.00 0.00 C ATOM 532 CG GLU A 38 -4.824 -7.775 -15.630 1.00 0.00 C ATOM 533 CD GLU A 38 -5.411 -6.435 -16.026 1.00 0.00 C ATOM 534 OE1 GLU A 38 -6.600 -6.196 -15.726 1.00 0.00 O ATOM 535 OE2 GLU A 38 -4.683 -5.625 -16.636 1.00 0.00 O ATOM 0 H GLU A 38 -4.745 -8.404 -11.704 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.587 -7.290 -13.411 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.213 -7.010 -13.728 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.965 -8.734 -13.921 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.853 -7.899 -16.111 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.467 -8.573 -16.001 1.00 0.00 H new ATOM 542 N ASN A 39 -6.156 -10.508 -14.086 1.00 0.00 N ATOM 543 CA ASN A 39 -6.781 -11.663 -14.720 1.00 0.00 C ATOM 544 C ASN A 39 -7.636 -12.435 -13.719 1.00 0.00 C ATOM 545 O ASN A 39 -8.770 -12.811 -14.016 1.00 0.00 O ATOM 546 CB ASN A 39 -5.713 -12.586 -15.312 1.00 0.00 C ATOM 547 CG ASN A 39 -5.095 -12.018 -16.575 1.00 0.00 C ATOM 548 OD1 ASN A 39 -5.677 -12.102 -17.657 1.00 0.00 O ATOM 549 ND2 ASN A 39 -3.909 -11.435 -16.443 1.00 0.00 N ATOM 0 H ASN A 39 -5.253 -10.701 -13.654 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.426 -11.302 -15.522 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.931 -12.754 -14.572 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.157 -13.557 -15.533 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.444 -11.034 -17.258 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.463 -11.388 -15.527 1.00 0.00 H new ATOM 556 N GLY A 40 -7.086 -12.666 -12.532 1.00 0.00 N ATOM 557 CA GLY A 40 -7.812 -13.391 -11.506 1.00 0.00 C ATOM 558 C GLY A 40 -6.912 -13.863 -10.381 1.00 0.00 C ATOM 559 O GLY A 40 -7.044 -14.989 -9.904 1.00 0.00 O ATOM 0 H GLY A 40 -6.150 -12.364 -12.262 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.593 -12.750 -11.097 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.308 -14.251 -11.956 1.00 0.00 H new ATOM 563 N GLN A 41 -5.993 -13.000 -9.959 1.00 0.00 N ATOM 564 CA GLN A 41 -5.065 -13.337 -8.886 1.00 0.00 C ATOM 565 C GLN A 41 -5.343 -12.497 -7.643 1.00 0.00 C ATOM 566 O GLN A 41 -5.414 -11.271 -7.715 1.00 0.00 O ATOM 567 CB GLN A 41 -3.622 -13.128 -9.346 1.00 0.00 C ATOM 568 CG GLN A 41 -3.344 -11.723 -9.856 1.00 0.00 C ATOM 569 CD GLN A 41 -1.866 -11.464 -10.076 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.019 -11.963 -9.335 1.00 0.00 O ATOM 571 NE2 GLN A 41 -1.549 -10.679 -11.100 1.00 0.00 N ATOM 0 H GLN A 41 -5.871 -12.063 -10.344 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.208 -14.387 -8.632 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -2.950 -13.344 -8.516 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.394 -13.844 -10.135 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.880 -11.568 -10.793 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.734 -10.998 -9.142 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.284 -10.287 -11.689 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.571 -10.469 -11.298 1.00 0.00 H new ATOM 580 N MET A 42 -5.499 -13.166 -6.506 1.00 0.00 N ATOM 581 CA MET A 42 -5.768 -12.481 -5.247 1.00 0.00 C ATOM 582 C MET A 42 -4.709 -11.419 -4.970 1.00 0.00 C ATOM 583 O MET A 42 -3.511 -11.693 -5.031 1.00 0.00 O ATOM 584 CB MET A 42 -5.814 -13.485 -4.094 1.00 0.00 C ATOM 585 CG MET A 42 -7.162 -14.170 -3.938 1.00 0.00 C ATOM 586 SD MET A 42 -7.426 -14.814 -2.275 1.00 0.00 S ATOM 587 CE MET A 42 -7.145 -13.342 -1.293 1.00 0.00 C ATOM 0 H MET A 42 -5.444 -14.182 -6.430 1.00 0.00 H new ATOM 0 HA MET A 42 -6.738 -11.990 -5.329 1.00 0.00 H new ATOM 0 HB2 MET A 42 -5.047 -14.243 -4.252 1.00 0.00 H new ATOM 0 HB3 MET A 42 -5.567 -12.971 -3.165 1.00 0.00 H new ATOM 0 HG2 MET A 42 -7.955 -13.462 -4.179 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.235 -14.987 -4.656 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.799 -13.356 -0.421 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.105 -13.315 -0.967 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.360 -12.458 -1.893 1.00 0.00 H new ATOM 597 N MET A 43 -5.159 -10.206 -4.665 1.00 0.00 N ATOM 598 CA MET A 43 -4.248 -9.103 -4.377 1.00 0.00 C ATOM 599 C MET A 43 -4.548 -8.493 -3.012 1.00 0.00 C ATOM 600 O MET A 43 -5.666 -8.595 -2.508 1.00 0.00 O ATOM 601 CB MET A 43 -4.354 -8.030 -5.463 1.00 0.00 C ATOM 602 CG MET A 43 -3.925 -8.513 -6.839 1.00 0.00 C ATOM 603 SD MET A 43 -3.517 -7.156 -7.954 1.00 0.00 S ATOM 604 CE MET A 43 -1.855 -6.762 -7.416 1.00 0.00 C ATOM 0 H MET A 43 -6.148 -9.962 -4.611 1.00 0.00 H new ATOM 0 HA MET A 43 -3.232 -9.497 -4.363 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.384 -7.678 -5.515 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.740 -7.176 -5.179 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.059 -9.167 -6.737 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.725 -9.110 -7.276 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.212 -6.631 -8.287 1.00 0.00 H new ATOM 0 HE2 MET A 43 -1.870 -5.841 -6.834 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.470 -7.574 -6.800 1.00 0.00 H new ATOM 614 N SER A 44 -3.541 -7.860 -2.418 1.00 0.00 N ATOM 615 CA SER A 44 -3.696 -7.238 -1.108 1.00 0.00 C ATOM 616 C SER A 44 -3.387 -5.745 -1.177 1.00 0.00 C ATOM 617 O SER A 44 -2.298 -5.342 -1.586 1.00 0.00 O ATOM 618 CB SER A 44 -2.779 -7.913 -0.087 1.00 0.00 C ATOM 619 OG SER A 44 -2.924 -7.328 1.195 1.00 0.00 O ATOM 0 H SER A 44 -2.610 -7.764 -2.823 1.00 0.00 H new ATOM 0 HA SER A 44 -4.732 -7.364 -0.793 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.011 -8.977 -0.033 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.742 -7.829 -0.413 1.00 0.00 H new ATOM 0 HG SER A 44 -2.328 -7.779 1.829 1.00 0.00 H new ATOM 625 N CYS A 45 -4.354 -4.928 -0.772 1.00 0.00 N ATOM 626 CA CYS A 45 -4.189 -3.480 -0.787 1.00 0.00 C ATOM 627 C CYS A 45 -3.922 -2.949 0.618 1.00 0.00 C ATOM 628 O CYS A 45 -4.311 -3.564 1.612 1.00 0.00 O ATOM 629 CB CYS A 45 -5.434 -2.809 -1.370 1.00 0.00 C ATOM 630 SG CYS A 45 -5.949 -3.474 -2.986 1.00 0.00 S ATOM 0 H CYS A 45 -5.261 -5.245 -0.429 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.330 -3.244 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.257 -2.920 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.244 -1.741 -1.473 1.00 0.00 H new ATOM 635 N THR A 46 -3.256 -1.801 0.695 1.00 0.00 N ATOM 636 CA THR A 46 -2.936 -1.186 1.977 1.00 0.00 C ATOM 637 C THR A 46 -3.286 0.298 1.978 1.00 0.00 C ATOM 638 O THR A 46 -2.709 1.083 1.225 1.00 0.00 O ATOM 639 CB THR A 46 -1.444 -1.350 2.322 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.064 -2.726 2.209 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.156 -0.853 3.731 1.00 0.00 C ATOM 0 H THR A 46 -2.927 -1.278 -0.117 1.00 0.00 H new ATOM 0 HA THR A 46 -3.534 -1.698 2.731 1.00 0.00 H new ATOM 0 HB THR A 46 -0.863 -0.754 1.618 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.114 -2.822 2.428 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.096 -0.979 3.952 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.419 0.202 3.806 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.746 -1.426 4.447 1.00 0.00 H new ATOM 649 N CYS A 47 -4.234 0.677 2.829 1.00 0.00 N ATOM 650 CA CYS A 47 -4.661 2.067 2.929 1.00 0.00 C ATOM 651 C CYS A 47 -3.505 2.961 3.365 1.00 0.00 C ATOM 652 O CYS A 47 -2.992 2.834 4.478 1.00 0.00 O ATOM 653 CB CYS A 47 -5.822 2.196 3.918 1.00 0.00 C ATOM 654 SG CYS A 47 -6.791 3.726 3.731 1.00 0.00 S ATOM 0 H CYS A 47 -4.721 0.040 3.459 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.995 2.390 1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.486 1.341 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.427 2.150 4.933 1.00 0.00 H new ATOM 659 N LEU A 48 -3.098 3.866 2.482 1.00 0.00 N ATOM 660 CA LEU A 48 -2.002 4.783 2.775 1.00 0.00 C ATOM 661 C LEU A 48 -2.532 6.126 3.267 1.00 0.00 C ATOM 662 O LEU A 48 -2.097 6.637 4.299 1.00 0.00 O ATOM 663 CB LEU A 48 -1.136 4.989 1.531 1.00 0.00 C ATOM 664 CG LEU A 48 -0.552 3.723 0.903 1.00 0.00 C ATOM 665 CD1 LEU A 48 -0.129 3.986 -0.534 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.625 3.215 1.724 1.00 0.00 C ATOM 0 H LEU A 48 -3.511 3.985 1.557 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.394 4.342 3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.734 5.502 0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.313 5.654 1.792 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.324 2.954 0.897 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.284 3.074 -0.964 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.995 4.302 -1.116 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.627 4.771 -0.553 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.028 2.314 1.263 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.400 3.981 1.762 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.291 2.986 2.736 1.00 0.00 H new ATOM 678 N GLY A 49 -3.477 6.692 2.523 1.00 0.00 N ATOM 679 CA GLY A 49 -4.053 7.970 2.901 1.00 0.00 C ATOM 680 C GLY A 49 -3.255 9.145 2.371 1.00 0.00 C ATOM 681 O GLY A 49 -2.783 9.980 3.140 1.00 0.00 O ATOM 0 H GLY A 49 -3.854 6.289 1.665 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.075 8.030 2.526 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.108 8.033 3.988 1.00 0.00 H new ATOM 685 N ASN A 50 -3.104 9.208 1.052 1.00 0.00 N ATOM 686 CA ASN A 50 -2.355 10.289 0.420 1.00 0.00 C ATOM 687 C ASN A 50 -3.295 11.380 -0.083 1.00 0.00 C ATOM 688 O ASN A 50 -3.134 11.892 -1.190 1.00 0.00 O ATOM 689 CB ASN A 50 -1.519 9.747 -0.741 1.00 0.00 C ATOM 690 CG ASN A 50 -0.746 8.497 -0.363 1.00 0.00 C ATOM 691 OD1 ASN A 50 -0.730 8.093 0.800 1.00 0.00 O ATOM 692 ND2 ASN A 50 -0.102 7.880 -1.346 1.00 0.00 N ATOM 0 H ASN A 50 -3.490 8.524 0.401 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.690 10.722 1.167 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.173 9.525 -1.584 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.821 10.516 -1.073 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.435 7.034 -1.152 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.144 8.251 -2.295 1.00 0.00 H new ATOM 699 N GLY A 51 -4.279 11.732 0.740 1.00 0.00 N ATOM 700 CA GLY A 51 -5.230 12.761 0.362 1.00 0.00 C ATOM 701 C GLY A 51 -6.652 12.406 0.749 1.00 0.00 C ATOM 702 O GLY A 51 -7.173 12.898 1.749 1.00 0.00 O ATOM 0 H GLY A 51 -4.434 11.323 1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.951 13.701 0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -5.179 12.921 -0.715 1.00 0.00 H new ATOM 706 N LYS A 52 -7.283 11.549 -0.047 1.00 0.00 N ATOM 707 CA LYS A 52 -8.654 11.127 0.215 1.00 0.00 C ATOM 708 C LYS A 52 -8.701 9.663 0.640 1.00 0.00 C ATOM 709 O LYS A 52 -9.701 9.196 1.184 1.00 0.00 O ATOM 710 CB LYS A 52 -9.521 11.337 -1.028 1.00 0.00 C ATOM 711 CG LYS A 52 -9.048 10.550 -2.238 1.00 0.00 C ATOM 712 CD LYS A 52 -8.052 11.345 -3.066 1.00 0.00 C ATOM 713 CE LYS A 52 -7.077 10.431 -3.793 1.00 0.00 C ATOM 714 NZ LYS A 52 -5.866 11.165 -4.253 1.00 0.00 N ATOM 0 H LYS A 52 -6.866 11.133 -0.880 1.00 0.00 H new ATOM 0 HA LYS A 52 -9.045 11.736 1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -10.547 11.051 -0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -9.534 12.398 -1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -8.588 9.618 -1.910 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -9.905 10.282 -2.856 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.587 11.958 -3.791 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.500 12.026 -2.418 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.779 9.618 -3.131 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.575 9.978 -4.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.227 10.507 -4.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.147 11.925 -4.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.377 11.576 -3.433 1.00 0.00 H new ATOM 728 N GLY A 53 -7.612 8.943 0.390 1.00 0.00 N ATOM 729 CA GLY A 53 -7.550 7.540 0.754 1.00 0.00 C ATOM 730 C GLY A 53 -6.776 6.713 -0.253 1.00 0.00 C ATOM 731 O GLY A 53 -7.244 5.664 -0.694 1.00 0.00 O ATOM 0 H GLY A 53 -6.771 9.307 -0.058 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.084 7.443 1.734 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.562 7.146 0.842 1.00 0.00 H new ATOM 735 N GLU A 54 -5.589 7.187 -0.619 1.00 0.00 N ATOM 736 CA GLU A 54 -4.751 6.484 -1.583 1.00 0.00 C ATOM 737 C GLU A 54 -4.260 5.157 -1.012 1.00 0.00 C ATOM 738 O GLU A 54 -3.925 5.062 0.169 1.00 0.00 O ATOM 739 CB GLU A 54 -3.556 7.353 -1.982 1.00 0.00 C ATOM 740 CG GLU A 54 -2.640 6.698 -3.002 1.00 0.00 C ATOM 741 CD GLU A 54 -3.239 6.680 -4.396 1.00 0.00 C ATOM 742 OE1 GLU A 54 -3.762 7.727 -4.831 1.00 0.00 O ATOM 743 OE2 GLU A 54 -3.183 5.618 -5.051 1.00 0.00 O ATOM 0 H GLU A 54 -5.187 8.054 -0.263 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.354 6.278 -2.468 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.923 8.296 -2.388 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.979 7.594 -1.089 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.689 7.230 -3.026 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.426 5.676 -2.689 1.00 0.00 H new ATOM 750 N PHE A 55 -4.223 4.133 -1.859 1.00 0.00 N ATOM 751 CA PHE A 55 -3.775 2.810 -1.439 1.00 0.00 C ATOM 752 C PHE A 55 -3.055 2.093 -2.577 1.00 0.00 C ATOM 753 O PHE A 55 -3.305 2.362 -3.753 1.00 0.00 O ATOM 754 CB PHE A 55 -4.965 1.973 -0.966 1.00 0.00 C ATOM 755 CG PHE A 55 -6.055 1.846 -1.992 1.00 0.00 C ATOM 756 CD1 PHE A 55 -5.852 1.111 -3.149 1.00 0.00 C ATOM 757 CD2 PHE A 55 -7.281 2.460 -1.799 1.00 0.00 C ATOM 758 CE1 PHE A 55 -6.853 0.994 -4.096 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.286 2.346 -2.742 1.00 0.00 C ATOM 760 CZ PHE A 55 -8.072 1.611 -3.891 1.00 0.00 C ATOM 0 H PHE A 55 -4.498 4.194 -2.839 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.076 2.936 -0.612 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.614 0.977 -0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.378 2.422 -0.062 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.902 0.624 -3.313 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.454 3.035 -0.901 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.682 0.421 -4.995 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -9.237 2.831 -2.580 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.856 1.519 -4.628 1.00 0.00 H new ATOM 770 N LYS A 56 -2.159 1.180 -2.220 1.00 0.00 N ATOM 771 CA LYS A 56 -1.401 0.423 -3.209 1.00 0.00 C ATOM 772 C LYS A 56 -1.679 -1.072 -3.080 1.00 0.00 C ATOM 773 O LYS A 56 -1.571 -1.642 -1.994 1.00 0.00 O ATOM 774 CB LYS A 56 0.097 0.689 -3.047 1.00 0.00 C ATOM 775 CG LYS A 56 0.673 0.154 -1.747 1.00 0.00 C ATOM 776 CD LYS A 56 2.065 0.705 -1.485 1.00 0.00 C ATOM 777 CE LYS A 56 2.859 -0.204 -0.559 1.00 0.00 C ATOM 778 NZ LYS A 56 3.196 -1.500 -1.210 1.00 0.00 N ATOM 0 H LYS A 56 -1.940 0.946 -1.252 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.717 0.750 -4.200 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.630 0.238 -3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.274 1.763 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.014 0.419 -0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.713 -0.935 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.597 0.818 -2.430 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.987 1.698 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.777 0.299 -0.255 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.283 -0.392 0.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.016 -1.925 -0.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.383 -2.145 -1.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.425 -1.336 -2.211 1.00 0.00 H new ATOM 792 N CYS A 57 -2.036 -1.701 -4.195 1.00 0.00 N ATOM 793 CA CYS A 57 -2.329 -3.129 -4.207 1.00 0.00 C ATOM 794 C CYS A 57 -1.208 -3.908 -4.888 1.00 0.00 C ATOM 795 O CYS A 57 -0.874 -3.652 -6.046 1.00 0.00 O ATOM 796 CB CYS A 57 -3.656 -3.392 -4.923 1.00 0.00 C ATOM 797 SG CYS A 57 -5.028 -2.336 -4.358 1.00 0.00 S ATOM 0 H CYS A 57 -2.129 -1.244 -5.102 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.407 -3.468 -3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.515 -3.244 -5.994 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.933 -4.436 -4.780 1.00 0.00 H new ATOM 802 N ASP A 58 -0.630 -4.859 -4.162 1.00 0.00 N ATOM 803 CA ASP A 58 0.453 -5.677 -4.696 1.00 0.00 C ATOM 804 C ASP A 58 0.226 -7.152 -4.379 1.00 0.00 C ATOM 805 O ASP A 58 -0.367 -7.509 -3.361 1.00 0.00 O ATOM 806 CB ASP A 58 1.795 -5.219 -4.124 1.00 0.00 C ATOM 807 CG ASP A 58 1.955 -5.582 -2.660 1.00 0.00 C ATOM 808 OD1 ASP A 58 1.274 -4.961 -1.817 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.760 -6.488 -2.358 1.00 0.00 O ATOM 0 H ASP A 58 -0.893 -5.082 -3.202 1.00 0.00 H new ATOM 0 HA ASP A 58 0.469 -5.555 -5.779 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.604 -5.671 -4.698 1.00 0.00 H new ATOM 0 HB3 ASP A 58 1.886 -4.139 -4.240 1.00 0.00 H new ATOM 814 N PRO A 59 0.709 -8.030 -5.271 1.00 0.00 N ATOM 815 CA PRO A 59 0.571 -9.480 -5.108 1.00 0.00 C ATOM 816 C PRO A 59 1.427 -10.019 -3.967 1.00 0.00 C ATOM 817 O PRO A 59 2.610 -9.696 -3.858 1.00 0.00 O ATOM 818 CB PRO A 59 1.058 -10.035 -6.449 1.00 0.00 C ATOM 819 CG PRO A 59 1.978 -8.991 -6.980 1.00 0.00 C ATOM 820 CD PRO A 59 1.428 -7.674 -6.506 1.00 0.00 C ATOM 0 HA PRO A 59 -0.450 -9.767 -4.857 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.572 -10.987 -6.320 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.225 -10.212 -7.130 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.994 -9.144 -6.615 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.022 -9.027 -8.069 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.222 -6.952 -6.315 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.762 -7.227 -7.244 1.00 0.00 H new ATOM 828 N HIS A 60 0.822 -10.844 -3.118 1.00 0.00 N ATOM 829 CA HIS A 60 1.529 -11.429 -1.985 1.00 0.00 C ATOM 830 C HIS A 60 2.251 -12.709 -2.397 1.00 0.00 C ATOM 831 O HIS A 60 1.876 -13.355 -3.375 1.00 0.00 O ATOM 832 CB HIS A 60 0.554 -11.724 -0.845 1.00 0.00 C ATOM 833 CG HIS A 60 -0.627 -12.544 -1.264 1.00 0.00 C ATOM 834 ND1 HIS A 60 -0.809 -13.855 -0.878 1.00 0.00 N ATOM 835 CD2 HIS A 60 -1.691 -12.231 -2.040 1.00 0.00 C ATOM 836 CE1 HIS A 60 -1.933 -14.314 -1.399 1.00 0.00 C ATOM 837 NE2 HIS A 60 -2.488 -13.348 -2.108 1.00 0.00 N ATOM 0 H HIS A 60 -0.156 -11.122 -3.194 1.00 0.00 H new ATOM 0 HA HIS A 60 2.271 -10.709 -1.641 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.085 -12.247 -0.050 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.201 -10.781 -0.426 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.878 -11.280 -2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.330 -15.310 -1.267 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.366 -13.420 -2.623 1.00 0.00 H new