USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=7 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 HE2:sc= -1.59 K(o=-1.6,f=-2.3!) USER MOD Single : A 23 ASN : amide:sc= -0.124 K(o=-0.12,f=-2.1!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot -79:sc= 0.0362 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 159:sc= 0.0653 (180deg=0.0169) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.377 X(o=-0.38,f=-0.011) USER MOD Single : A 42 MET CE :methyl 164:sc= -0.08 (180deg=-0.444) USER MOD Single : A 43 MET CE :methyl 150:sc= -1.15 (180deg=-2.09!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc= -0.0873 X(o=-0.087,f=0) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -10.298 10.742 5.148 1.00 0.00 N ATOM 199 CA ARG A 18 -9.302 9.911 5.813 1.00 0.00 C ATOM 200 C ARG A 18 -9.691 8.437 5.747 1.00 0.00 C ATOM 201 O ARG A 18 -9.630 7.723 6.748 1.00 0.00 O ATOM 202 CB ARG A 18 -9.139 10.341 7.272 1.00 0.00 C ATOM 203 CG ARG A 18 -8.198 11.520 7.458 1.00 0.00 C ATOM 204 CD ARG A 18 -8.414 12.199 8.801 1.00 0.00 C ATOM 205 NE ARG A 18 -7.923 11.386 9.911 1.00 0.00 N ATOM 206 CZ ARG A 18 -8.031 11.741 11.186 1.00 0.00 C ATOM 207 NH1 ARG A 18 -8.611 12.888 11.511 1.00 0.00 N ATOM 208 NH2 ARG A 18 -7.560 10.947 12.139 1.00 0.00 N ATOM 0 HA ARG A 18 -8.352 10.042 5.294 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.117 10.600 7.677 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.768 9.496 7.852 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.166 11.178 7.384 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.353 12.241 6.655 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.906 13.163 8.805 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.477 12.398 8.940 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.472 10.497 9.695 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.976 13.500 10.781 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.693 13.158 12.491 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.115 10.063 11.892 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.643 11.220 13.118 1.00 0.00 H new ATOM 222 N TRP A 19 -10.092 7.989 4.563 1.00 0.00 N ATOM 223 CA TRP A 19 -10.492 6.600 4.367 1.00 0.00 C ATOM 224 C TRP A 19 -10.340 6.191 2.906 1.00 0.00 C ATOM 225 O TRP A 19 -10.310 7.039 2.013 1.00 0.00 O ATOM 226 CB TRP A 19 -11.938 6.396 4.819 1.00 0.00 C ATOM 227 CG TRP A 19 -12.239 7.018 6.149 1.00 0.00 C ATOM 228 CD1 TRP A 19 -12.543 8.327 6.391 1.00 0.00 C ATOM 229 CD2 TRP A 19 -12.262 6.357 7.419 1.00 0.00 C ATOM 230 NE1 TRP A 19 -12.753 8.520 7.735 1.00 0.00 N ATOM 231 CE2 TRP A 19 -12.588 7.327 8.387 1.00 0.00 C ATOM 232 CE3 TRP A 19 -12.041 5.041 7.832 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -12.696 7.020 9.741 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -12.148 4.738 9.176 1.00 0.00 C ATOM 235 CH2 TRP A 19 -12.474 5.723 10.117 1.00 0.00 C ATOM 0 H TRP A 19 -10.149 8.567 3.724 1.00 0.00 H new ATOM 0 HA TRP A 19 -9.838 5.971 4.971 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.608 6.817 4.069 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.148 5.328 4.870 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -12.609 9.097 5.637 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -12.993 9.408 8.176 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -11.791 4.274 7.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.946 7.778 10.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -11.977 3.724 9.507 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.552 5.454 11.160 1.00 0.00 H new ATOM 246 N CYS A 20 -10.245 4.887 2.667 1.00 0.00 N ATOM 247 CA CYS A 20 -10.096 4.366 1.314 1.00 0.00 C ATOM 248 C CYS A 20 -11.353 3.619 0.878 1.00 0.00 C ATOM 249 O CYS A 20 -11.827 2.720 1.573 1.00 0.00 O ATOM 250 CB CYS A 20 -8.883 3.436 1.234 1.00 0.00 C ATOM 251 SG CYS A 20 -7.287 4.270 1.507 1.00 0.00 S ATOM 0 H CYS A 20 -10.269 4.172 3.394 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.944 5.210 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.997 2.643 1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.868 2.959 0.254 1.00 0.00 H new ATOM 256 N HIS A 21 -11.888 3.998 -0.278 1.00 0.00 N ATOM 257 CA HIS A 21 -13.090 3.364 -0.809 1.00 0.00 C ATOM 258 C HIS A 21 -12.777 2.586 -2.084 1.00 0.00 C ATOM 259 O HIS A 21 -12.363 3.164 -3.089 1.00 0.00 O ATOM 260 CB HIS A 21 -14.165 4.414 -1.089 1.00 0.00 C ATOM 261 CG HIS A 21 -15.561 3.878 -1.012 1.00 0.00 C ATOM 262 ND1 HIS A 21 -16.134 3.437 0.163 1.00 0.00 N ATOM 263 CD2 HIS A 21 -16.502 3.715 -1.971 1.00 0.00 C ATOM 264 CE1 HIS A 21 -17.365 3.024 -0.078 1.00 0.00 C ATOM 265 NE2 HIS A 21 -17.613 3.183 -1.366 1.00 0.00 N ATOM 0 H HIS A 21 -11.509 4.741 -0.865 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.462 2.665 -0.060 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -14.058 5.230 -0.375 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -14.000 4.835 -2.081 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -15.678 3.431 1.075 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -16.398 3.958 -3.018 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -18.052 2.624 0.653 1.00 0.00 H new ATOM 274 N ASP A 22 -12.977 1.274 -2.034 1.00 0.00 N ATOM 275 CA ASP A 22 -12.716 0.417 -3.185 1.00 0.00 C ATOM 276 C ASP A 22 -13.955 -0.394 -3.551 1.00 0.00 C ATOM 277 O ASP A 22 -14.432 -0.341 -4.683 1.00 0.00 O ATOM 278 CB ASP A 22 -11.544 -0.522 -2.894 1.00 0.00 C ATOM 279 CG ASP A 22 -10.240 0.225 -2.693 1.00 0.00 C ATOM 280 OD1 ASP A 22 -10.266 1.311 -2.078 1.00 0.00 O ATOM 281 OD2 ASP A 22 -9.193 -0.278 -3.151 1.00 0.00 O ATOM 0 H ASP A 22 -13.319 0.781 -1.209 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.459 1.055 -4.031 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.765 -1.108 -2.002 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.433 -1.226 -3.719 1.00 0.00 H new ATOM 286 N ASN A 23 -14.471 -1.145 -2.583 1.00 0.00 N ATOM 287 CA ASN A 23 -15.654 -1.969 -2.804 1.00 0.00 C ATOM 288 C ASN A 23 -16.746 -1.635 -1.792 1.00 0.00 C ATOM 289 O ASN A 23 -17.052 -2.432 -0.907 1.00 0.00 O ATOM 290 CB ASN A 23 -15.293 -3.453 -2.709 1.00 0.00 C ATOM 291 CG ASN A 23 -16.184 -4.321 -3.576 1.00 0.00 C ATOM 292 OD1 ASN A 23 -16.972 -3.817 -4.376 1.00 0.00 O ATOM 293 ND2 ASN A 23 -16.063 -5.634 -3.419 1.00 0.00 N ATOM 0 H ASN A 23 -14.089 -1.200 -1.639 1.00 0.00 H new ATOM 0 HA ASN A 23 -16.032 -1.757 -3.804 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -14.254 -3.591 -3.008 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -15.372 -3.778 -1.672 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -16.637 -6.269 -3.974 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -15.396 -6.008 -2.744 1.00 0.00 H new ATOM 300 N GLY A 24 -17.331 -0.449 -1.931 1.00 0.00 N ATOM 301 CA GLY A 24 -18.383 -0.030 -1.023 1.00 0.00 C ATOM 302 C GLY A 24 -18.033 -0.288 0.429 1.00 0.00 C ATOM 303 O GLY A 24 -18.916 -0.372 1.283 1.00 0.00 O ATOM 0 H GLY A 24 -17.095 0.229 -2.656 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.577 1.033 -1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -19.304 -0.558 -1.271 1.00 0.00 H new ATOM 307 N VAL A 25 -16.740 -0.417 0.710 1.00 0.00 N ATOM 308 CA VAL A 25 -16.275 -0.669 2.069 1.00 0.00 C ATOM 309 C VAL A 25 -15.240 0.366 2.496 1.00 0.00 C ATOM 310 O VAL A 25 -14.389 0.770 1.705 1.00 0.00 O ATOM 311 CB VAL A 25 -15.663 -2.076 2.201 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.990 -2.241 3.555 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.729 -3.142 1.994 1.00 0.00 C ATOM 0 H VAL A 25 -15.996 -0.351 0.015 1.00 0.00 H new ATOM 0 HA VAL A 25 -17.146 -0.598 2.720 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.905 -2.197 1.428 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.563 -3.241 3.630 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.198 -1.500 3.660 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.726 -2.100 4.347 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -16.279 -4.130 2.091 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.511 -3.025 2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -17.161 -3.036 0.999 1.00 0.00 H new ATOM 323 N ASN A 26 -15.319 0.790 3.753 1.00 0.00 N ATOM 324 CA ASN A 26 -14.388 1.778 4.286 1.00 0.00 C ATOM 325 C ASN A 26 -13.249 1.101 5.041 1.00 0.00 C ATOM 326 O ASN A 26 -13.478 0.363 6.000 1.00 0.00 O ATOM 327 CB ASN A 26 -15.121 2.752 5.211 1.00 0.00 C ATOM 328 CG ASN A 26 -16.307 3.412 4.534 1.00 0.00 C ATOM 329 OD1 ASN A 26 -16.162 4.064 3.500 1.00 0.00 O ATOM 330 ND2 ASN A 26 -17.489 3.244 5.116 1.00 0.00 N ATOM 0 H ASN A 26 -16.018 0.465 4.421 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.965 2.332 3.448 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -15.463 2.219 6.098 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.426 3.520 5.549 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -18.323 3.664 4.706 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -17.562 2.695 5.973 1.00 0.00 H new ATOM 337 N TYR A 27 -12.022 1.357 4.603 1.00 0.00 N ATOM 338 CA TYR A 27 -10.846 0.771 5.237 1.00 0.00 C ATOM 339 C TYR A 27 -10.130 1.796 6.110 1.00 0.00 C ATOM 340 O TYR A 27 -10.033 2.972 5.757 1.00 0.00 O ATOM 341 CB TYR A 27 -9.887 0.229 4.176 1.00 0.00 C ATOM 342 CG TYR A 27 -10.576 -0.544 3.075 1.00 0.00 C ATOM 343 CD1 TYR A 27 -11.065 -1.825 3.298 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.738 0.007 1.809 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.695 -2.535 2.295 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.368 -0.695 0.800 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.844 -1.966 1.047 1.00 0.00 C ATOM 348 OH TYR A 27 -12.471 -2.669 0.045 1.00 0.00 O ATOM 0 H TYR A 27 -11.815 1.966 3.812 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.178 -0.051 5.872 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.338 1.061 3.735 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.153 -0.417 4.658 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.950 -2.274 4.274 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.365 1.001 1.611 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.069 -3.530 2.486 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.487 -0.251 -0.177 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.844 -3.315 -0.343 1.00 0.00 H new ATOM 358 N LYS A 28 -9.629 1.342 7.254 1.00 0.00 N ATOM 359 CA LYS A 28 -8.919 2.217 8.180 1.00 0.00 C ATOM 360 C LYS A 28 -7.463 2.388 7.759 1.00 0.00 C ATOM 361 O LYS A 28 -6.790 1.418 7.411 1.00 0.00 O ATOM 362 CB LYS A 28 -8.987 1.652 9.601 1.00 0.00 C ATOM 363 CG LYS A 28 -10.278 1.987 10.327 1.00 0.00 C ATOM 364 CD LYS A 28 -10.479 1.100 11.544 1.00 0.00 C ATOM 365 CE LYS A 28 -11.294 1.803 12.618 1.00 0.00 C ATOM 366 NZ LYS A 28 -12.727 1.930 12.234 1.00 0.00 N ATOM 0 H LYS A 28 -9.702 0.372 7.562 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.402 3.194 8.160 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.875 0.569 9.558 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.146 2.037 10.177 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.262 3.032 10.636 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.121 1.869 9.646 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.984 0.181 11.246 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.509 0.814 11.951 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.217 1.249 13.553 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.878 2.794 12.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.248 2.415 12.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.803 2.481 11.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.132 0.984 12.086 1.00 0.00 H new ATOM 380 N ILE A 29 -6.984 3.627 7.794 1.00 0.00 N ATOM 381 CA ILE A 29 -5.607 3.923 7.418 1.00 0.00 C ATOM 382 C ILE A 29 -4.647 2.879 7.977 1.00 0.00 C ATOM 383 O ILE A 29 -4.529 2.715 9.191 1.00 0.00 O ATOM 384 CB ILE A 29 -5.176 5.317 7.913 1.00 0.00 C ATOM 385 CG1 ILE A 29 -6.047 6.401 7.274 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.707 5.559 7.600 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.909 7.754 7.936 1.00 0.00 C ATOM 0 H ILE A 29 -7.528 4.441 8.079 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.567 3.904 6.329 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.310 5.360 8.994 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.784 6.493 6.220 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.091 6.089 7.317 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.417 6.548 7.956 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.100 4.802 8.097 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.550 5.500 6.523 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.554 8.473 7.432 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.200 7.678 8.984 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.873 8.087 7.870 1.00 0.00 H new ATOM 399 N GLY A 30 -3.961 2.174 7.082 1.00 0.00 N ATOM 400 CA GLY A 30 -3.019 1.154 7.505 1.00 0.00 C ATOM 401 C GLY A 30 -3.547 -0.250 7.287 1.00 0.00 C ATOM 402 O GLY A 30 -2.794 -1.153 6.924 1.00 0.00 O ATOM 0 H GLY A 30 -4.041 2.291 6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.085 1.277 6.957 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.789 1.292 8.561 1.00 0.00 H new ATOM 406 N GLU A 31 -4.844 -0.434 7.510 1.00 0.00 N ATOM 407 CA GLU A 31 -5.471 -1.739 7.338 1.00 0.00 C ATOM 408 C GLU A 31 -5.230 -2.277 5.930 1.00 0.00 C ATOM 409 O GLU A 31 -4.700 -1.576 5.068 1.00 0.00 O ATOM 410 CB GLU A 31 -6.974 -1.648 7.611 1.00 0.00 C ATOM 411 CG GLU A 31 -7.332 -1.743 9.084 1.00 0.00 C ATOM 412 CD GLU A 31 -7.105 -3.131 9.651 1.00 0.00 C ATOM 413 OE1 GLU A 31 -7.365 -4.117 8.930 1.00 0.00 O ATOM 414 OE2 GLU A 31 -6.667 -3.231 10.817 1.00 0.00 O ATOM 0 H GLU A 31 -5.481 0.304 7.810 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.021 -2.427 8.053 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.350 -0.705 7.214 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.482 -2.446 7.070 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.737 -1.023 9.646 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.378 -1.466 9.219 1.00 0.00 H new ATOM 421 N LYS A 32 -5.622 -3.526 5.706 1.00 0.00 N ATOM 422 CA LYS A 32 -5.450 -4.160 4.404 1.00 0.00 C ATOM 423 C LYS A 32 -6.635 -5.064 4.078 1.00 0.00 C ATOM 424 O LYS A 32 -7.287 -5.596 4.976 1.00 0.00 O ATOM 425 CB LYS A 32 -4.153 -4.972 4.376 1.00 0.00 C ATOM 426 CG LYS A 32 -2.911 -4.144 4.654 1.00 0.00 C ATOM 427 CD LYS A 32 -2.594 -4.095 6.140 1.00 0.00 C ATOM 428 CE LYS A 32 -1.255 -3.423 6.402 1.00 0.00 C ATOM 429 NZ LYS A 32 -0.982 -3.281 7.859 1.00 0.00 N ATOM 0 H LYS A 32 -6.061 -4.120 6.409 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.396 -3.375 3.650 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.219 -5.772 5.114 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.052 -5.446 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.063 -4.566 4.114 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.056 -3.131 4.278 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.382 -3.554 6.664 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.579 -5.107 6.544 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.459 -4.006 5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.244 -2.439 5.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.040 -3.161 8.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.486 -2.449 8.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.309 -4.133 8.358 1.00 0.00 H new ATOM 443 N TRP A 33 -6.907 -5.232 2.789 1.00 0.00 N ATOM 444 CA TRP A 33 -8.013 -6.073 2.345 1.00 0.00 C ATOM 445 C TRP A 33 -7.664 -6.791 1.046 1.00 0.00 C ATOM 446 O TRP A 33 -6.689 -6.447 0.379 1.00 0.00 O ATOM 447 CB TRP A 33 -9.276 -5.231 2.154 1.00 0.00 C ATOM 448 CG TRP A 33 -9.121 -4.155 1.123 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.372 -4.260 -0.216 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.680 -2.811 1.346 1.00 0.00 C ATOM 451 NE1 TRP A 33 -9.112 -3.063 -0.838 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.687 -2.158 0.098 1.00 0.00 C ATOM 453 CE3 TRP A 33 -8.281 -2.096 2.478 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -8.310 -0.825 -0.046 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.906 -0.774 2.333 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.923 -0.149 1.079 1.00 0.00 C ATOM 0 H TRP A 33 -6.377 -4.797 2.033 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.198 -6.823 3.114 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.100 -5.884 1.866 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.548 -4.776 3.106 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.723 -5.153 -0.712 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.218 -2.878 -1.835 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.266 -2.568 3.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.323 -0.342 -1.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.594 -0.213 3.201 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.625 0.886 0.999 1.00 0.00 H new ATOM 467 N ASP A 34 -8.467 -7.789 0.693 1.00 0.00 N ATOM 468 CA ASP A 34 -8.243 -8.555 -0.528 1.00 0.00 C ATOM 469 C ASP A 34 -9.057 -7.983 -1.684 1.00 0.00 C ATOM 470 O ASP A 34 -9.997 -7.217 -1.475 1.00 0.00 O ATOM 471 CB ASP A 34 -8.608 -10.024 -0.308 1.00 0.00 C ATOM 472 CG ASP A 34 -8.096 -10.556 1.016 1.00 0.00 C ATOM 473 OD1 ASP A 34 -6.926 -10.279 1.354 1.00 0.00 O ATOM 474 OD2 ASP A 34 -8.865 -11.249 1.715 1.00 0.00 O ATOM 0 H ASP A 34 -9.278 -8.086 1.235 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.185 -8.486 -0.783 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.692 -10.136 -0.346 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.197 -10.623 -1.120 1.00 0.00 H new ATOM 479 N ARG A 35 -8.687 -8.360 -2.904 1.00 0.00 N ATOM 480 CA ARG A 35 -9.381 -7.883 -4.094 1.00 0.00 C ATOM 481 C ARG A 35 -8.944 -8.666 -5.329 1.00 0.00 C ATOM 482 O ARG A 35 -8.113 -9.569 -5.240 1.00 0.00 O ATOM 483 CB ARG A 35 -9.115 -6.391 -4.303 1.00 0.00 C ATOM 484 CG ARG A 35 -7.694 -6.083 -4.746 1.00 0.00 C ATOM 485 CD ARG A 35 -7.623 -4.774 -5.517 1.00 0.00 C ATOM 486 NE ARG A 35 -8.177 -4.901 -6.863 1.00 0.00 N ATOM 487 CZ ARG A 35 -8.311 -3.880 -7.702 1.00 0.00 C ATOM 488 NH1 ARG A 35 -7.933 -2.663 -7.336 1.00 0.00 N ATOM 489 NH2 ARG A 35 -8.824 -4.075 -8.910 1.00 0.00 N ATOM 0 H ARG A 35 -7.911 -8.994 -3.094 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.450 -8.037 -3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.811 -6.007 -5.049 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.320 -5.860 -3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.043 -6.028 -3.873 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.322 -6.895 -5.371 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.167 -4.002 -4.972 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.585 -4.447 -5.581 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.477 -5.824 -7.176 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.538 -2.509 -6.408 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.037 -1.881 -7.982 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.116 -5.010 -9.195 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.926 -3.290 -9.553 1.00 0.00 H new ATOM 503 N GLN A 36 -9.512 -8.314 -6.478 1.00 0.00 N ATOM 504 CA GLN A 36 -9.181 -8.985 -7.730 1.00 0.00 C ATOM 505 C GLN A 36 -8.005 -8.302 -8.420 1.00 0.00 C ATOM 506 O GLN A 36 -7.857 -7.082 -8.353 1.00 0.00 O ATOM 507 CB GLN A 36 -10.395 -9.001 -8.660 1.00 0.00 C ATOM 508 CG GLN A 36 -10.192 -9.840 -9.911 1.00 0.00 C ATOM 509 CD GLN A 36 -11.494 -10.378 -10.471 1.00 0.00 C ATOM 510 OE1 GLN A 36 -12.111 -11.271 -9.890 1.00 0.00 O ATOM 511 NE2 GLN A 36 -11.920 -9.836 -11.606 1.00 0.00 N ATOM 0 H GLN A 36 -10.203 -7.569 -6.568 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.896 -10.011 -7.499 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.257 -9.383 -8.112 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.631 -7.978 -8.953 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.696 -9.237 -10.671 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -9.528 -10.673 -9.681 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.377 -9.098 -12.054 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.790 -10.158 -12.030 1.00 0.00 H new ATOM 520 N GLY A 37 -7.171 -9.097 -9.083 1.00 0.00 N ATOM 521 CA GLY A 37 -6.019 -8.550 -9.776 1.00 0.00 C ATOM 522 C GLY A 37 -6.276 -8.343 -11.255 1.00 0.00 C ATOM 523 O GLY A 37 -7.323 -7.827 -11.643 1.00 0.00 O ATOM 0 H GLY A 37 -7.272 -10.110 -9.153 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.744 -7.598 -9.322 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.170 -9.221 -9.649 1.00 0.00 H new ATOM 527 N GLU A 38 -5.316 -8.746 -12.083 1.00 0.00 N ATOM 528 CA GLU A 38 -5.444 -8.599 -13.528 1.00 0.00 C ATOM 529 C GLU A 38 -6.111 -9.826 -14.143 1.00 0.00 C ATOM 530 O GLU A 38 -7.114 -9.713 -14.847 1.00 0.00 O ATOM 531 CB GLU A 38 -4.070 -8.380 -14.164 1.00 0.00 C ATOM 532 CG GLU A 38 -3.641 -6.923 -14.200 1.00 0.00 C ATOM 533 CD GLU A 38 -3.649 -6.279 -12.827 1.00 0.00 C ATOM 534 OE1 GLU A 38 -4.751 -6.018 -12.301 1.00 0.00 O ATOM 535 OE2 GLU A 38 -2.554 -6.036 -12.278 1.00 0.00 O ATOM 0 H GLU A 38 -4.443 -9.176 -11.778 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.071 -7.729 -13.725 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.327 -8.955 -13.611 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.083 -8.771 -15.181 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.639 -6.853 -14.624 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.307 -6.368 -14.861 1.00 0.00 H new ATOM 542 N ASN A 39 -5.546 -10.998 -13.871 1.00 0.00 N ATOM 543 CA ASN A 39 -6.085 -12.247 -14.397 1.00 0.00 C ATOM 544 C ASN A 39 -6.771 -13.051 -13.297 1.00 0.00 C ATOM 545 O ASN A 39 -6.623 -14.270 -13.220 1.00 0.00 O ATOM 546 CB ASN A 39 -4.970 -13.080 -15.034 1.00 0.00 C ATOM 547 CG ASN A 39 -4.007 -12.234 -15.844 1.00 0.00 C ATOM 548 OD1 ASN A 39 -2.844 -12.072 -15.475 1.00 0.00 O ATOM 549 ND2 ASN A 39 -4.490 -11.688 -16.955 1.00 0.00 N ATOM 0 H ASN A 39 -4.715 -11.109 -13.290 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.826 -12.001 -15.158 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.420 -13.604 -14.252 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.411 -13.841 -15.678 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.890 -11.107 -17.541 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -5.461 -11.849 -17.222 1.00 0.00 H new ATOM 556 N GLY A 40 -7.522 -12.358 -12.446 1.00 0.00 N ATOM 557 CA GLY A 40 -8.220 -13.024 -11.361 1.00 0.00 C ATOM 558 C GLY A 40 -7.406 -13.058 -10.083 1.00 0.00 C ATOM 559 O GLY A 40 -7.945 -12.878 -8.992 1.00 0.00 O ATOM 0 H GLY A 40 -7.659 -11.348 -12.488 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.165 -12.513 -11.173 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.463 -14.043 -11.661 1.00 0.00 H new ATOM 563 N GLN A 41 -6.104 -13.292 -10.219 1.00 0.00 N ATOM 564 CA GLN A 41 -5.215 -13.352 -9.064 1.00 0.00 C ATOM 565 C GLN A 41 -5.606 -12.311 -8.021 1.00 0.00 C ATOM 566 O GLN A 41 -5.780 -11.135 -8.339 1.00 0.00 O ATOM 567 CB GLN A 41 -3.765 -13.136 -9.499 1.00 0.00 C ATOM 568 CG GLN A 41 -3.460 -11.704 -9.909 1.00 0.00 C ATOM 569 CD GLN A 41 -2.027 -11.522 -10.371 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.626 -12.046 -11.411 1.00 0.00 O ATOM 571 NE2 GLN A 41 -1.246 -10.776 -9.598 1.00 0.00 N ATOM 0 H GLN A 41 -5.642 -13.443 -11.116 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.309 -14.341 -8.616 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.103 -13.420 -8.681 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.542 -13.800 -10.334 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.137 -11.408 -10.711 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.653 -11.040 -9.067 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.620 -10.361 -8.745 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.272 -10.618 -9.858 1.00 0.00 H new ATOM 580 N MET A 42 -5.744 -12.751 -6.775 1.00 0.00 N ATOM 581 CA MET A 42 -6.114 -11.856 -5.685 1.00 0.00 C ATOM 582 C MET A 42 -5.009 -10.840 -5.417 1.00 0.00 C ATOM 583 O MET A 42 -3.835 -11.102 -5.678 1.00 0.00 O ATOM 584 CB MET A 42 -6.404 -12.658 -4.414 1.00 0.00 C ATOM 585 CG MET A 42 -7.609 -13.577 -4.538 1.00 0.00 C ATOM 586 SD MET A 42 -7.862 -14.590 -3.068 1.00 0.00 S ATOM 587 CE MET A 42 -8.266 -13.335 -1.856 1.00 0.00 C ATOM 0 H MET A 42 -5.605 -13.722 -6.495 1.00 0.00 H new ATOM 0 HA MET A 42 -7.015 -11.318 -5.980 1.00 0.00 H new ATOM 0 HB2 MET A 42 -5.527 -13.254 -4.162 1.00 0.00 H new ATOM 0 HB3 MET A 42 -6.568 -11.967 -3.587 1.00 0.00 H new ATOM 0 HG2 MET A 42 -8.501 -12.978 -4.720 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.479 -14.226 -5.404 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.721 -13.805 -0.984 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.357 -12.814 -1.555 1.00 0.00 H new ATOM 0 HE3 MET A 42 -8.966 -12.622 -2.290 1.00 0.00 H new ATOM 597 N MET A 43 -5.392 -9.679 -4.895 1.00 0.00 N ATOM 598 CA MET A 43 -4.432 -8.624 -4.592 1.00 0.00 C ATOM 599 C MET A 43 -4.783 -7.931 -3.279 1.00 0.00 C ATOM 600 O MET A 43 -5.955 -7.690 -2.987 1.00 0.00 O ATOM 601 CB MET A 43 -4.391 -7.600 -5.728 1.00 0.00 C ATOM 602 CG MET A 43 -4.095 -8.212 -7.087 1.00 0.00 C ATOM 603 SD MET A 43 -3.318 -7.044 -8.220 1.00 0.00 S ATOM 604 CE MET A 43 -1.865 -6.578 -7.282 1.00 0.00 C ATOM 0 H MET A 43 -6.360 -9.445 -4.673 1.00 0.00 H new ATOM 0 HA MET A 43 -3.448 -9.081 -4.490 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.348 -7.081 -5.773 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.632 -6.850 -5.503 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.443 -9.076 -6.958 1.00 0.00 H new ATOM 0 HG3 MET A 43 -5.023 -8.576 -7.527 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.055 -6.326 -7.967 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.096 -5.714 -6.659 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.558 -7.410 -6.649 1.00 0.00 H new ATOM 614 N SER A 44 -3.761 -7.613 -2.491 1.00 0.00 N ATOM 615 CA SER A 44 -3.963 -6.951 -1.207 1.00 0.00 C ATOM 616 C SER A 44 -3.639 -5.463 -1.307 1.00 0.00 C ATOM 617 O SER A 44 -2.563 -5.079 -1.766 1.00 0.00 O ATOM 618 CB SER A 44 -3.092 -7.603 -0.131 1.00 0.00 C ATOM 619 OG SER A 44 -3.612 -8.865 0.250 1.00 0.00 O ATOM 0 H SER A 44 -2.785 -7.803 -2.719 1.00 0.00 H new ATOM 0 HA SER A 44 -5.012 -7.059 -0.930 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.075 -7.723 -0.505 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.036 -6.951 0.741 1.00 0.00 H new ATOM 0 HG SER A 44 -3.037 -9.262 0.937 1.00 0.00 H new ATOM 625 N CYS A 45 -4.579 -4.630 -0.873 1.00 0.00 N ATOM 626 CA CYS A 45 -4.397 -3.184 -0.912 1.00 0.00 C ATOM 627 C CYS A 45 -4.192 -2.623 0.492 1.00 0.00 C ATOM 628 O CYS A 45 -4.910 -2.981 1.427 1.00 0.00 O ATOM 629 CB CYS A 45 -5.605 -2.514 -1.569 1.00 0.00 C ATOM 630 SG CYS A 45 -5.851 -2.973 -3.315 1.00 0.00 S ATOM 0 H CYS A 45 -5.475 -4.932 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.506 -2.971 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.502 -2.774 -1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.488 -1.432 -1.502 1.00 0.00 H new ATOM 635 N THR A 46 -3.208 -1.741 0.633 1.00 0.00 N ATOM 636 CA THR A 46 -2.907 -1.131 1.922 1.00 0.00 C ATOM 637 C THR A 46 -3.266 0.351 1.927 1.00 0.00 C ATOM 638 O THR A 46 -2.745 1.129 1.128 1.00 0.00 O ATOM 639 CB THR A 46 -1.418 -1.288 2.285 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.053 -2.672 2.269 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.130 -0.698 3.657 1.00 0.00 C ATOM 0 H THR A 46 -2.605 -1.433 -0.130 1.00 0.00 H new ATOM 0 HA THR A 46 -3.511 -1.651 2.665 1.00 0.00 H new ATOM 0 HB THR A 46 -0.828 -0.749 1.544 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.105 -2.763 2.499 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.073 -0.821 3.891 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.381 0.363 3.657 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.730 -1.213 4.408 1.00 0.00 H new ATOM 649 N CYS A 47 -4.160 0.735 2.832 1.00 0.00 N ATOM 650 CA CYS A 47 -4.589 2.124 2.941 1.00 0.00 C ATOM 651 C CYS A 47 -3.470 2.997 3.502 1.00 0.00 C ATOM 652 O CYS A 47 -3.046 2.823 4.646 1.00 0.00 O ATOM 653 CB CYS A 47 -5.828 2.229 3.832 1.00 0.00 C ATOM 654 SG CYS A 47 -6.880 3.673 3.477 1.00 0.00 S ATOM 0 H CYS A 47 -4.601 0.104 3.501 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.837 2.480 1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.423 1.323 3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.510 2.272 4.874 1.00 0.00 H new ATOM 659 N LEU A 48 -2.996 3.936 2.691 1.00 0.00 N ATOM 660 CA LEU A 48 -1.926 4.837 3.105 1.00 0.00 C ATOM 661 C LEU A 48 -2.491 6.176 3.568 1.00 0.00 C ATOM 662 O LEU A 48 -2.315 6.570 4.721 1.00 0.00 O ATOM 663 CB LEU A 48 -0.942 5.056 1.954 1.00 0.00 C ATOM 664 CG LEU A 48 -0.422 3.793 1.267 1.00 0.00 C ATOM 665 CD1 LEU A 48 0.004 4.100 -0.161 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.735 3.195 2.054 1.00 0.00 C ATOM 0 H LEU A 48 -3.336 4.093 1.742 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.400 4.377 3.941 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.425 5.681 1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.088 5.617 2.334 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.229 3.061 1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.371 3.190 -0.635 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.850 4.482 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.796 4.849 -0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.092 2.297 1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.545 3.921 2.118 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.398 2.938 3.058 1.00 0.00 H new ATOM 678 N GLY A 49 -3.172 6.870 2.662 1.00 0.00 N ATOM 679 CA GLY A 49 -3.754 8.157 2.997 1.00 0.00 C ATOM 680 C GLY A 49 -3.343 9.249 2.030 1.00 0.00 C ATOM 681 O GLY A 49 -3.839 9.310 0.906 1.00 0.00 O ATOM 0 H GLY A 49 -3.331 6.564 1.702 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.841 8.071 3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.452 8.437 4.006 1.00 0.00 H new ATOM 685 N ASN A 50 -2.435 10.115 2.468 1.00 0.00 N ATOM 686 CA ASN A 50 -1.960 11.212 1.633 1.00 0.00 C ATOM 687 C ASN A 50 -3.118 12.104 1.196 1.00 0.00 C ATOM 688 O ASN A 50 -3.175 12.548 0.050 1.00 0.00 O ATOM 689 CB ASN A 50 -1.230 10.666 0.404 1.00 0.00 C ATOM 690 CG ASN A 50 0.071 9.975 0.764 1.00 0.00 C ATOM 691 OD1 ASN A 50 0.598 10.153 1.862 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.596 9.183 -0.164 1.00 0.00 N ATOM 0 H ASN A 50 -2.014 10.078 3.396 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.266 11.811 2.223 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.879 9.963 -0.118 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.025 11.484 -0.287 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.471 8.692 0.020 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.124 9.065 -1.060 1.00 0.00 H new ATOM 699 N GLY A 51 -4.039 12.364 2.119 1.00 0.00 N ATOM 700 CA GLY A 51 -5.183 13.202 1.811 1.00 0.00 C ATOM 701 C GLY A 51 -6.188 12.505 0.916 1.00 0.00 C ATOM 702 O GLY A 51 -7.281 12.149 1.356 1.00 0.00 O ATOM 0 H GLY A 51 -4.013 12.009 3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.672 13.499 2.739 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.840 14.115 1.325 1.00 0.00 H new ATOM 706 N LYS A 52 -5.820 12.311 -0.346 1.00 0.00 N ATOM 707 CA LYS A 52 -6.697 11.653 -1.307 1.00 0.00 C ATOM 708 C LYS A 52 -7.104 10.269 -0.812 1.00 0.00 C ATOM 709 O LYS A 52 -8.251 9.855 -0.972 1.00 0.00 O ATOM 710 CB LYS A 52 -6.002 11.537 -2.666 1.00 0.00 C ATOM 711 CG LYS A 52 -5.298 12.811 -3.100 1.00 0.00 C ATOM 712 CD LYS A 52 -5.245 12.931 -4.614 1.00 0.00 C ATOM 713 CE LYS A 52 -5.245 14.386 -5.058 1.00 0.00 C ATOM 714 NZ LYS A 52 -5.840 14.552 -6.413 1.00 0.00 N ATOM 0 H LYS A 52 -4.919 12.601 -0.727 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.596 12.259 -1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.275 10.726 -2.625 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.740 11.265 -3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.817 13.674 -2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.285 12.823 -2.697 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.349 12.435 -4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.101 12.416 -5.051 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.805 14.985 -4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.223 14.765 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.822 15.557 -6.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.291 14.001 -7.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.824 14.214 -6.404 1.00 0.00 H new ATOM 728 N GLY A 53 -6.156 9.558 -0.209 1.00 0.00 N ATOM 729 CA GLY A 53 -6.436 8.228 0.300 1.00 0.00 C ATOM 730 C GLY A 53 -5.831 7.138 -0.560 1.00 0.00 C ATOM 731 O GLY A 53 -6.221 5.974 -0.464 1.00 0.00 O ATOM 0 H GLY A 53 -5.199 9.879 -0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.049 8.142 1.315 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.515 8.084 0.357 1.00 0.00 H new ATOM 735 N GLU A 54 -4.876 7.514 -1.405 1.00 0.00 N ATOM 736 CA GLU A 54 -4.218 6.558 -2.289 1.00 0.00 C ATOM 737 C GLU A 54 -3.828 5.294 -1.528 1.00 0.00 C ATOM 738 O GLU A 54 -3.558 5.336 -0.328 1.00 0.00 O ATOM 739 CB GLU A 54 -2.976 7.188 -2.924 1.00 0.00 C ATOM 740 CG GLU A 54 -2.247 6.262 -3.883 1.00 0.00 C ATOM 741 CD GLU A 54 -3.011 6.042 -5.175 1.00 0.00 C ATOM 742 OE1 GLU A 54 -3.300 7.038 -5.871 1.00 0.00 O ATOM 743 OE2 GLU A 54 -3.319 4.873 -5.489 1.00 0.00 O ATOM 0 H GLU A 54 -4.541 8.473 -1.496 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.921 6.286 -3.076 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.270 8.092 -3.458 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.289 7.493 -2.134 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.267 6.680 -4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.078 5.301 -3.397 1.00 0.00 H new ATOM 750 N PHE A 55 -3.802 4.169 -2.236 1.00 0.00 N ATOM 751 CA PHE A 55 -3.448 2.892 -1.628 1.00 0.00 C ATOM 752 C PHE A 55 -2.642 2.033 -2.599 1.00 0.00 C ATOM 753 O PHE A 55 -2.848 2.086 -3.811 1.00 0.00 O ATOM 754 CB PHE A 55 -4.708 2.142 -1.193 1.00 0.00 C ATOM 755 CG PHE A 55 -5.691 1.923 -2.308 1.00 0.00 C ATOM 756 CD1 PHE A 55 -5.383 1.080 -3.364 1.00 0.00 C ATOM 757 CD2 PHE A 55 -6.921 2.559 -2.299 1.00 0.00 C ATOM 758 CE1 PHE A 55 -6.285 0.877 -4.391 1.00 0.00 C ATOM 759 CE2 PHE A 55 -7.828 2.359 -3.324 1.00 0.00 C ATOM 760 CZ PHE A 55 -7.509 1.517 -4.371 1.00 0.00 C ATOM 0 H PHE A 55 -4.022 4.116 -3.231 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.833 3.094 -0.751 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.421 1.176 -0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.196 2.700 -0.394 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.428 0.576 -3.384 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.175 3.219 -1.482 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.033 0.218 -5.209 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.784 2.861 -3.305 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.215 1.359 -5.173 1.00 0.00 H new ATOM 770 N LYS A 56 -1.722 1.243 -2.056 1.00 0.00 N ATOM 771 CA LYS A 56 -0.884 0.372 -2.872 1.00 0.00 C ATOM 772 C LYS A 56 -1.411 -1.060 -2.857 1.00 0.00 C ATOM 773 O LYS A 56 -1.763 -1.591 -1.804 1.00 0.00 O ATOM 774 CB LYS A 56 0.561 0.400 -2.367 1.00 0.00 C ATOM 775 CG LYS A 56 1.247 1.741 -2.560 1.00 0.00 C ATOM 776 CD LYS A 56 2.321 1.974 -1.511 1.00 0.00 C ATOM 777 CE LYS A 56 3.656 1.384 -1.940 1.00 0.00 C ATOM 778 NZ LYS A 56 4.695 1.537 -0.884 1.00 0.00 N ATOM 0 H LYS A 56 -1.538 1.188 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.911 0.740 -3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.572 0.145 -1.307 1.00 0.00 H new ATOM 0 HB3 LYS A 56 1.133 -0.369 -2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.693 1.783 -3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.507 2.540 -2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.434 3.044 -1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.011 1.527 -0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.528 0.327 -2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.992 1.873 -2.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 5.590 1.123 -1.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.836 2.547 -0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 4.386 1.048 -0.019 1.00 0.00 H new ATOM 792 N CYS A 57 -1.461 -1.679 -4.031 1.00 0.00 N ATOM 793 CA CYS A 57 -1.944 -3.049 -4.154 1.00 0.00 C ATOM 794 C CYS A 57 -0.904 -3.934 -4.835 1.00 0.00 C ATOM 795 O CYS A 57 -0.486 -3.664 -5.961 1.00 0.00 O ATOM 796 CB CYS A 57 -3.253 -3.082 -4.945 1.00 0.00 C ATOM 797 SG CYS A 57 -4.507 -1.898 -4.356 1.00 0.00 S ATOM 0 H CYS A 57 -1.173 -1.253 -4.912 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.123 -3.435 -3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.037 -2.875 -5.993 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.668 -4.089 -4.898 1.00 0.00 H new ATOM 802 N ASP A 58 -0.490 -4.990 -4.144 1.00 0.00 N ATOM 803 CA ASP A 58 0.500 -5.916 -4.681 1.00 0.00 C ATOM 804 C ASP A 58 0.042 -7.361 -4.511 1.00 0.00 C ATOM 805 O ASP A 58 -0.725 -7.692 -3.606 1.00 0.00 O ATOM 806 CB ASP A 58 1.849 -5.710 -3.991 1.00 0.00 C ATOM 807 CG ASP A 58 2.388 -4.305 -4.179 1.00 0.00 C ATOM 808 OD1 ASP A 58 2.684 -3.933 -5.334 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.512 -3.578 -3.172 1.00 0.00 O ATOM 0 H ASP A 58 -0.825 -5.226 -3.210 1.00 0.00 H new ATOM 0 HA ASP A 58 0.611 -5.713 -5.746 1.00 0.00 H new ATOM 0 HB2 ASP A 58 1.744 -5.916 -2.926 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.569 -6.428 -4.385 1.00 0.00 H new ATOM 814 N PRO A 59 0.522 -8.243 -5.400 1.00 0.00 N ATOM 815 CA PRO A 59 0.175 -9.667 -5.369 1.00 0.00 C ATOM 816 C PRO A 59 0.791 -10.387 -4.174 1.00 0.00 C ATOM 817 O PRO A 59 1.987 -10.260 -3.909 1.00 0.00 O ATOM 818 CB PRO A 59 0.761 -10.203 -6.677 1.00 0.00 C ATOM 819 CG PRO A 59 1.873 -9.268 -7.006 1.00 0.00 C ATOM 820 CD PRO A 59 1.441 -7.918 -6.504 1.00 0.00 C ATOM 0 HA PRO A 59 -0.899 -9.823 -5.272 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.124 -11.224 -6.559 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.012 -10.221 -7.468 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.801 -9.583 -6.529 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.058 -9.244 -8.080 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.290 -7.327 -6.160 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.945 -7.339 -7.283 1.00 0.00 H new ATOM 828 N HIS A 60 -0.032 -11.145 -3.457 1.00 0.00 N ATOM 829 CA HIS A 60 0.432 -11.887 -2.291 1.00 0.00 C ATOM 830 C HIS A 60 0.251 -13.389 -2.494 1.00 0.00 C ATOM 831 O HIS A 60 0.140 -14.146 -1.531 1.00 0.00 O ATOM 832 CB HIS A 60 -0.321 -11.436 -1.039 1.00 0.00 C ATOM 833 CG HIS A 60 0.339 -10.300 -0.319 1.00 0.00 C ATOM 834 ND1 HIS A 60 1.047 -10.462 0.853 1.00 0.00 N ATOM 835 CD2 HIS A 60 0.397 -8.981 -0.614 1.00 0.00 C ATOM 836 CE1 HIS A 60 1.510 -9.290 1.250 1.00 0.00 C ATOM 837 NE2 HIS A 60 1.131 -8.375 0.377 1.00 0.00 N ATOM 0 H HIS A 60 -1.024 -11.261 -3.663 1.00 0.00 H new ATOM 0 HA HIS A 60 1.494 -11.681 -2.161 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -1.331 -11.139 -1.320 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -0.415 -12.281 -0.357 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -0.050 -8.495 -1.469 1.00 0.00 H new ATOM 0 HE1 HIS A 60 2.098 -9.111 2.138 1.00 0.00 H new ATOM 0 HE2 HIS A 60 1.348 -7.380 0.430 1.00 0.00 H new