USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=8 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 Set 1.1: A 44 SER OG : rot 39:sc= 0.357 USER MOD Set 1.2: A 60 HIS : no HD1:sc= -0.0197 X(o=0.34,f=0.36) USER MOD Single : A 21 HIS : no HE2:sc= -1.4 K(o=-1.4,f=-2.5!) USER MOD Single : A 23 ASN : amide:sc=-0.00763 X(o=-0.0076,f=-0.0076) USER MOD Single : A 26 ASN : amide:sc= -2.56 K(o=-2.6,f=-4.6!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.232 USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= -0.0286 (180deg=-0.244) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.24 K(o=-0.24,f=-1.2) USER MOD Single : A 42 MET CE :methyl -157:sc= -0.207 (180deg=-0.816) USER MOD Single : A 43 MET CE :methyl 158:sc= -0.116 (180deg=-0.679) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -3.1 K(o=-3.1,f=-12!) USER MOD Single : A 52 LYS NZ :NH3+ 158:sc= -0.0548 (180deg=-0.401) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -8.957 11.133 4.447 1.00 0.00 N ATOM 199 CA ARG A 18 -7.972 10.096 4.727 1.00 0.00 C ATOM 200 C ARG A 18 -8.629 8.719 4.772 1.00 0.00 C ATOM 201 O ARG A 18 -8.210 7.845 5.530 1.00 0.00 O ATOM 202 CB ARG A 18 -7.265 10.379 6.054 1.00 0.00 C ATOM 203 CG ARG A 18 -6.092 11.337 5.926 1.00 0.00 C ATOM 204 CD ARG A 18 -5.058 11.100 7.016 1.00 0.00 C ATOM 205 NE ARG A 18 -4.070 10.098 6.626 1.00 0.00 N ATOM 206 CZ ARG A 18 -3.201 10.270 5.636 1.00 0.00 C ATOM 207 NH1 ARG A 18 -3.198 11.399 4.940 1.00 0.00 N ATOM 208 NH2 ARG A 18 -2.332 9.312 5.340 1.00 0.00 N ATOM 0 HA ARG A 18 -7.237 10.102 3.923 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.986 10.793 6.759 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.911 9.438 6.475 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.626 11.215 4.948 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.452 12.364 5.982 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.552 12.038 7.245 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.560 10.778 7.928 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.046 9.218 7.142 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.864 12.138 5.164 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.530 11.528 4.180 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.331 8.442 5.873 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.665 9.445 4.580 1.00 0.00 H new ATOM 222 N TRP A 19 -9.661 8.536 3.957 1.00 0.00 N ATOM 223 CA TRP A 19 -10.377 7.266 3.904 1.00 0.00 C ATOM 224 C TRP A 19 -10.190 6.591 2.550 1.00 0.00 C ATOM 225 O TRP A 19 -9.811 7.235 1.571 1.00 0.00 O ATOM 226 CB TRP A 19 -11.866 7.485 4.177 1.00 0.00 C ATOM 227 CG TRP A 19 -12.219 7.424 5.632 1.00 0.00 C ATOM 228 CD1 TRP A 19 -11.482 7.907 6.675 1.00 0.00 C ATOM 229 CD2 TRP A 19 -13.397 6.846 6.205 1.00 0.00 C ATOM 230 NE1 TRP A 19 -12.130 7.663 7.862 1.00 0.00 N ATOM 231 CE2 TRP A 19 -13.308 7.014 7.600 1.00 0.00 C ATOM 232 CE3 TRP A 19 -14.519 6.204 5.675 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -14.297 6.562 8.469 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -15.501 5.756 6.538 1.00 0.00 C ATOM 235 CH2 TRP A 19 -15.385 5.937 7.923 1.00 0.00 C ATOM 0 H TRP A 19 -10.021 9.250 3.324 1.00 0.00 H new ATOM 0 HA TRP A 19 -9.965 6.613 4.674 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.162 8.456 3.779 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.441 6.731 3.639 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -10.530 8.407 6.581 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -11.789 7.923 8.788 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -14.617 6.060 4.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -14.209 6.700 9.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -16.372 5.258 6.139 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -16.169 5.576 8.572 1.00 0.00 H new ATOM 246 N CYS A 20 -10.457 5.290 2.501 1.00 0.00 N ATOM 247 CA CYS A 20 -10.317 4.527 1.266 1.00 0.00 C ATOM 248 C CYS A 20 -11.624 3.825 0.910 1.00 0.00 C ATOM 249 O CYS A 20 -12.108 2.973 1.657 1.00 0.00 O ATOM 250 CB CYS A 20 -9.193 3.498 1.403 1.00 0.00 C ATOM 251 SG CYS A 20 -7.651 4.169 2.102 1.00 0.00 S ATOM 0 H CYS A 20 -10.771 4.742 3.302 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.068 5.222 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.539 2.680 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.980 3.075 0.421 1.00 0.00 H new ATOM 256 N HIS A 21 -12.191 4.188 -0.236 1.00 0.00 N ATOM 257 CA HIS A 21 -13.442 3.592 -0.693 1.00 0.00 C ATOM 258 C HIS A 21 -13.240 2.843 -2.007 1.00 0.00 C ATOM 259 O HIS A 21 -12.965 3.450 -3.042 1.00 0.00 O ATOM 260 CB HIS A 21 -14.511 4.671 -0.866 1.00 0.00 C ATOM 261 CG HIS A 21 -15.898 4.123 -1.009 1.00 0.00 C ATOM 262 ND1 HIS A 21 -16.331 3.456 -2.135 1.00 0.00 N ATOM 263 CD2 HIS A 21 -16.950 4.143 -0.157 1.00 0.00 C ATOM 264 CE1 HIS A 21 -17.591 3.092 -1.971 1.00 0.00 C ATOM 265 NE2 HIS A 21 -17.990 3.497 -0.779 1.00 0.00 N ATOM 0 H HIS A 21 -11.804 4.892 -0.865 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.774 2.880 0.062 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -14.481 5.342 -0.007 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -14.273 5.269 -1.746 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -15.767 3.272 -2.965 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -16.968 4.585 0.828 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -18.192 2.555 -2.690 1.00 0.00 H new ATOM 274 N ASP A 22 -13.376 1.523 -1.956 1.00 0.00 N ATOM 275 CA ASP A 22 -13.208 0.691 -3.143 1.00 0.00 C ATOM 276 C ASP A 22 -14.492 -0.069 -3.459 1.00 0.00 C ATOM 277 O ASP A 22 -15.032 0.035 -4.560 1.00 0.00 O ATOM 278 CB ASP A 22 -12.054 -0.292 -2.943 1.00 0.00 C ATOM 279 CG ASP A 22 -10.706 0.325 -3.259 1.00 0.00 C ATOM 280 OD1 ASP A 22 -10.582 1.564 -3.158 1.00 0.00 O ATOM 281 OD2 ASP A 22 -9.775 -0.430 -3.605 1.00 0.00 O ATOM 0 H ASP A 22 -13.602 1.006 -1.107 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.977 1.343 -3.985 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.056 -0.645 -1.912 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -12.209 -1.164 -3.579 1.00 0.00 H new ATOM 286 N ASN A 23 -14.976 -0.835 -2.486 1.00 0.00 N ATOM 287 CA ASN A 23 -16.196 -1.614 -2.661 1.00 0.00 C ATOM 288 C ASN A 23 -17.180 -1.347 -1.526 1.00 0.00 C ATOM 289 O ASN A 23 -17.409 -2.205 -0.675 1.00 0.00 O ATOM 290 CB ASN A 23 -15.867 -3.107 -2.726 1.00 0.00 C ATOM 291 CG ASN A 23 -14.650 -3.395 -3.584 1.00 0.00 C ATOM 292 OD1 ASN A 23 -14.749 -3.500 -4.806 1.00 0.00 O ATOM 293 ND2 ASN A 23 -13.493 -3.523 -2.945 1.00 0.00 N ATOM 0 H ASN A 23 -14.542 -0.933 -1.568 1.00 0.00 H new ATOM 0 HA ASN A 23 -16.660 -1.310 -3.599 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -15.694 -3.482 -1.717 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -16.725 -3.648 -3.124 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.640 -3.716 -3.469 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.458 -3.428 -1.930 1.00 0.00 H new ATOM 300 N GLY A 24 -17.759 -0.151 -1.522 1.00 0.00 N ATOM 301 CA GLY A 24 -18.712 0.208 -0.488 1.00 0.00 C ATOM 302 C GLY A 24 -18.215 -0.135 0.903 1.00 0.00 C ATOM 303 O GLY A 24 -19.009 -0.305 1.829 1.00 0.00 O ATOM 0 H GLY A 24 -17.585 0.576 -2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.918 1.277 -0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -19.654 -0.308 -0.671 1.00 0.00 H new ATOM 307 N VAL A 25 -16.898 -0.239 1.050 1.00 0.00 N ATOM 308 CA VAL A 25 -16.297 -0.565 2.338 1.00 0.00 C ATOM 309 C VAL A 25 -15.187 0.418 2.690 1.00 0.00 C ATOM 310 O VAL A 25 -14.390 0.803 1.836 1.00 0.00 O ATOM 311 CB VAL A 25 -15.722 -1.994 2.343 1.00 0.00 C ATOM 312 CG1 VAL A 25 -15.030 -2.287 3.665 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.820 -3.011 2.070 1.00 0.00 C ATOM 0 H VAL A 25 -16.227 -0.102 0.294 1.00 0.00 H new ATOM 0 HA VAL A 25 -17.089 -0.497 3.084 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.981 -2.071 1.548 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.630 -3.301 3.650 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.216 -1.578 3.814 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.747 -2.192 4.480 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -16.396 -4.015 2.077 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.586 -2.935 2.842 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -17.266 -2.812 1.095 1.00 0.00 H new ATOM 323 N ASN A 26 -15.141 0.822 3.956 1.00 0.00 N ATOM 324 CA ASN A 26 -14.128 1.762 4.423 1.00 0.00 C ATOM 325 C ASN A 26 -12.917 1.022 4.982 1.00 0.00 C ATOM 326 O ASN A 26 -13.040 -0.084 5.508 1.00 0.00 O ATOM 327 CB ASN A 26 -14.714 2.686 5.492 1.00 0.00 C ATOM 328 CG ASN A 26 -13.671 3.150 6.490 1.00 0.00 C ATOM 329 OD1 ASN A 26 -12.798 3.954 6.163 1.00 0.00 O ATOM 330 ND2 ASN A 26 -13.756 2.643 7.714 1.00 0.00 N ATOM 0 H ASN A 26 -15.793 0.513 4.677 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.804 2.362 3.572 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -15.164 3.554 5.011 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.512 2.165 6.021 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -13.081 2.917 8.428 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.497 1.979 7.941 1.00 0.00 H new ATOM 337 N TYR A 27 -11.747 1.641 4.865 1.00 0.00 N ATOM 338 CA TYR A 27 -10.513 1.041 5.357 1.00 0.00 C ATOM 339 C TYR A 27 -9.660 2.073 6.090 1.00 0.00 C ATOM 340 O TYR A 27 -9.229 3.068 5.506 1.00 0.00 O ATOM 341 CB TYR A 27 -9.718 0.437 4.198 1.00 0.00 C ATOM 342 CG TYR A 27 -10.547 -0.439 3.286 1.00 0.00 C ATOM 343 CD1 TYR A 27 -10.949 -1.707 3.685 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.929 0.003 2.025 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.706 -2.511 2.855 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.688 -0.793 1.189 1.00 0.00 C ATOM 347 CZ TYR A 27 -12.073 -2.049 1.608 1.00 0.00 C ATOM 348 OH TYR A 27 -12.829 -2.846 0.779 1.00 0.00 O ATOM 0 H TYR A 27 -11.628 2.558 4.434 1.00 0.00 H new ATOM 0 HA TYR A 27 -10.778 0.250 6.059 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.278 1.243 3.612 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.893 -0.151 4.601 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.665 -2.071 4.661 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.627 0.985 1.693 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.009 -3.495 3.180 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.978 -0.434 0.213 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.002 -2.372 -0.061 1.00 0.00 H new ATOM 358 N LYS A 28 -9.420 1.827 7.373 1.00 0.00 N ATOM 359 CA LYS A 28 -8.618 2.732 8.189 1.00 0.00 C ATOM 360 C LYS A 28 -7.165 2.739 7.724 1.00 0.00 C ATOM 361 O LYS A 28 -6.652 1.728 7.243 1.00 0.00 O ATOM 362 CB LYS A 28 -8.691 2.324 9.662 1.00 0.00 C ATOM 363 CG LYS A 28 -9.867 2.934 10.404 1.00 0.00 C ATOM 364 CD LYS A 28 -9.914 2.470 11.851 1.00 0.00 C ATOM 365 CE LYS A 28 -10.478 1.062 11.966 1.00 0.00 C ATOM 366 NZ LYS A 28 -11.933 1.020 11.653 1.00 0.00 N ATOM 0 H LYS A 28 -9.769 1.008 7.871 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.023 3.738 8.077 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.755 1.238 9.727 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.766 2.619 10.158 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.795 4.021 10.372 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.796 2.661 9.903 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.911 2.497 12.276 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.526 3.157 12.435 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.941 0.399 11.287 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.313 0.686 12.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.340 0.133 12.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.409 1.827 12.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.068 1.071 10.623 1.00 0.00 H new ATOM 380 N ILE A 29 -6.508 3.885 7.871 1.00 0.00 N ATOM 381 CA ILE A 29 -5.114 4.022 7.468 1.00 0.00 C ATOM 382 C ILE A 29 -4.279 2.848 7.968 1.00 0.00 C ATOM 383 O ILE A 29 -4.089 2.676 9.171 1.00 0.00 O ATOM 384 CB ILE A 29 -4.502 5.334 7.995 1.00 0.00 C ATOM 385 CG1 ILE A 29 -5.308 6.534 7.495 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.047 5.449 7.566 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.178 6.773 6.007 1.00 0.00 C ATOM 0 H ILE A 29 -6.918 4.731 8.266 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.101 4.036 6.378 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.539 5.324 9.084 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.359 6.382 7.740 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.982 7.427 8.028 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.628 6.381 7.946 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.482 4.607 7.967 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.987 5.441 6.478 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.776 7.639 5.724 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.133 6.957 5.758 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.531 5.896 5.465 1.00 0.00 H new ATOM 399 N GLY A 30 -3.781 2.043 7.035 1.00 0.00 N ATOM 400 CA GLY A 30 -2.970 0.896 7.400 1.00 0.00 C ATOM 401 C GLY A 30 -3.678 -0.420 7.144 1.00 0.00 C ATOM 402 O GLY A 30 -3.046 -1.412 6.784 1.00 0.00 O ATOM 0 H GLY A 30 -3.925 2.164 6.032 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.038 0.919 6.835 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.705 0.963 8.455 1.00 0.00 H new ATOM 406 N GLU A 31 -4.994 -0.428 7.331 1.00 0.00 N ATOM 407 CA GLU A 31 -5.787 -1.633 7.120 1.00 0.00 C ATOM 408 C GLU A 31 -5.513 -2.231 5.743 1.00 0.00 C ATOM 409 O GLU A 31 -4.874 -1.604 4.897 1.00 0.00 O ATOM 410 CB GLU A 31 -7.278 -1.321 7.265 1.00 0.00 C ATOM 411 CG GLU A 31 -7.786 -1.424 8.693 1.00 0.00 C ATOM 412 CD GLU A 31 -8.076 -2.854 9.107 1.00 0.00 C ATOM 413 OE1 GLU A 31 -8.628 -3.611 8.282 1.00 0.00 O ATOM 414 OE2 GLU A 31 -7.749 -3.215 10.257 1.00 0.00 O ATOM 0 H GLU A 31 -5.533 0.386 7.628 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.500 -2.363 7.877 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.468 -0.314 6.893 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.847 -2.006 6.636 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.046 -0.997 9.370 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.693 -0.829 8.796 1.00 0.00 H new ATOM 421 N LYS A 32 -6.000 -3.448 5.525 1.00 0.00 N ATOM 422 CA LYS A 32 -5.809 -4.132 4.252 1.00 0.00 C ATOM 423 C LYS A 32 -7.006 -5.019 3.926 1.00 0.00 C ATOM 424 O LYS A 32 -7.730 -5.454 4.821 1.00 0.00 O ATOM 425 CB LYS A 32 -4.532 -4.974 4.288 1.00 0.00 C ATOM 426 CG LYS A 32 -3.257 -4.148 4.279 1.00 0.00 C ATOM 427 CD LYS A 32 -2.073 -4.944 4.801 1.00 0.00 C ATOM 428 CE LYS A 32 -2.022 -4.933 6.322 1.00 0.00 C ATOM 429 NZ LYS A 32 -0.820 -5.643 6.841 1.00 0.00 N ATOM 0 H LYS A 32 -6.530 -3.981 6.214 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.716 -3.376 3.473 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.544 -5.598 5.181 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.526 -5.646 3.430 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.049 -3.809 3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.396 -3.257 4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.139 -5.972 4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.148 -4.527 4.402 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.017 -3.903 6.678 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.922 -5.403 6.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.821 -5.614 7.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.837 -6.633 6.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.039 -5.179 6.483 1.00 0.00 H new ATOM 443 N TRP A 33 -7.208 -5.284 2.640 1.00 0.00 N ATOM 444 CA TRP A 33 -8.317 -6.120 2.197 1.00 0.00 C ATOM 445 C TRP A 33 -7.933 -6.922 0.958 1.00 0.00 C ATOM 446 O TRP A 33 -6.889 -6.683 0.351 1.00 0.00 O ATOM 447 CB TRP A 33 -9.546 -5.259 1.901 1.00 0.00 C ATOM 448 CG TRP A 33 -9.358 -4.336 0.735 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.710 -4.574 -0.563 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.771 -3.031 0.761 1.00 0.00 C ATOM 451 NE1 TRP A 33 -9.378 -3.494 -1.345 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.801 -2.534 -0.556 1.00 0.00 C ATOM 453 CE3 TRP A 33 -8.225 -2.232 1.770 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -8.305 -1.276 -0.889 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.733 -0.984 1.438 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.776 -0.516 0.118 1.00 0.00 C ATOM 0 H TRP A 33 -6.618 -4.932 1.886 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.556 -6.818 2.999 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.398 -5.910 1.706 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.790 -4.670 2.785 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.180 -5.478 -0.922 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.536 -3.419 -2.350 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.188 -2.584 2.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.337 -0.913 -1.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.308 -0.359 2.209 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.384 0.464 -0.109 1.00 0.00 H new ATOM 467 N ASP A 34 -8.783 -7.874 0.588 1.00 0.00 N ATOM 468 CA ASP A 34 -8.533 -8.710 -0.580 1.00 0.00 C ATOM 469 C ASP A 34 -9.289 -8.185 -1.797 1.00 0.00 C ATOM 470 O ASP A 34 -10.443 -7.771 -1.690 1.00 0.00 O ATOM 471 CB ASP A 34 -8.941 -10.157 -0.295 1.00 0.00 C ATOM 472 CG ASP A 34 -8.294 -10.704 0.962 1.00 0.00 C ATOM 473 OD1 ASP A 34 -7.050 -10.800 0.995 1.00 0.00 O ATOM 474 OD2 ASP A 34 -9.032 -11.036 1.913 1.00 0.00 O ATOM 0 H ASP A 34 -9.651 -8.086 1.080 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.465 -8.678 -0.797 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.025 -10.213 -0.196 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.666 -10.783 -1.144 1.00 0.00 H new ATOM 479 N ARG A 35 -8.630 -8.206 -2.951 1.00 0.00 N ATOM 480 CA ARG A 35 -9.240 -7.730 -4.187 1.00 0.00 C ATOM 481 C ARG A 35 -8.855 -8.624 -5.362 1.00 0.00 C ATOM 482 O ARG A 35 -8.042 -9.537 -5.219 1.00 0.00 O ATOM 483 CB ARG A 35 -8.813 -6.288 -4.468 1.00 0.00 C ATOM 484 CG ARG A 35 -7.337 -6.143 -4.799 1.00 0.00 C ATOM 485 CD ARG A 35 -7.077 -4.917 -5.661 1.00 0.00 C ATOM 486 NE ARG A 35 -7.608 -5.075 -7.012 1.00 0.00 N ATOM 487 CZ ARG A 35 -7.609 -4.105 -7.919 1.00 0.00 C ATOM 488 NH1 ARG A 35 -7.108 -2.914 -7.621 1.00 0.00 N ATOM 489 NH2 ARG A 35 -8.111 -4.325 -9.127 1.00 0.00 N ATOM 0 H ARG A 35 -7.675 -8.547 -3.056 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.323 -7.764 -4.066 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.403 -5.899 -5.298 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.043 -5.674 -3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.762 -6.069 -3.876 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.990 -7.036 -5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.530 -4.043 -5.194 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.004 -4.731 -5.713 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.000 -5.980 -7.273 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.721 -2.741 -6.693 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.110 -2.171 -8.319 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.497 -5.240 -9.360 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.111 -3.579 -9.823 1.00 0.00 H new ATOM 503 N GLN A 36 -9.445 -8.355 -6.522 1.00 0.00 N ATOM 504 CA GLN A 36 -9.165 -9.136 -7.721 1.00 0.00 C ATOM 505 C GLN A 36 -7.947 -8.587 -8.455 1.00 0.00 C ATOM 506 O GLN A 36 -7.692 -7.383 -8.443 1.00 0.00 O ATOM 507 CB GLN A 36 -10.380 -9.135 -8.651 1.00 0.00 C ATOM 508 CG GLN A 36 -10.306 -10.184 -9.748 1.00 0.00 C ATOM 509 CD GLN A 36 -11.338 -9.964 -10.837 1.00 0.00 C ATOM 510 OE1 GLN A 36 -11.066 -9.307 -11.842 1.00 0.00 O ATOM 511 NE2 GLN A 36 -12.531 -10.513 -10.642 1.00 0.00 N ATOM 0 H GLN A 36 -10.120 -7.602 -6.657 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.951 -10.160 -7.416 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.280 -9.302 -8.060 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.477 -8.150 -9.107 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.309 -10.173 -10.190 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.450 -11.172 -9.311 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.713 -11.050 -9.794 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.266 -10.398 -11.340 1.00 0.00 H new ATOM 520 N GLY A 37 -7.196 -9.479 -9.096 1.00 0.00 N ATOM 521 CA GLY A 37 -6.013 -9.064 -9.827 1.00 0.00 C ATOM 522 C GLY A 37 -6.236 -9.042 -11.326 1.00 0.00 C ATOM 523 O GLY A 37 -7.293 -8.622 -11.796 1.00 0.00 O ATOM 0 H GLY A 37 -7.386 -10.481 -9.122 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.713 -8.071 -9.493 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.190 -9.740 -9.595 1.00 0.00 H new ATOM 527 N GLU A 38 -5.237 -9.493 -12.078 1.00 0.00 N ATOM 528 CA GLU A 38 -5.330 -9.520 -13.533 1.00 0.00 C ATOM 529 C GLU A 38 -5.837 -10.874 -14.021 1.00 0.00 C ATOM 530 O GLU A 38 -6.824 -10.953 -14.750 1.00 0.00 O ATOM 531 CB GLU A 38 -3.966 -9.219 -14.158 1.00 0.00 C ATOM 532 CG GLU A 38 -3.984 -9.200 -15.678 1.00 0.00 C ATOM 533 CD GLU A 38 -2.786 -8.479 -16.266 1.00 0.00 C ATOM 534 OE1 GLU A 38 -2.526 -7.329 -15.855 1.00 0.00 O ATOM 535 OE2 GLU A 38 -2.110 -9.065 -17.137 1.00 0.00 O ATOM 0 H GLU A 38 -4.355 -9.844 -11.704 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.041 -8.753 -13.841 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.615 -8.253 -13.795 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.248 -9.967 -13.821 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.006 -10.224 -16.050 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.899 -8.717 -16.021 1.00 0.00 H new ATOM 542 N ASN A 39 -5.152 -11.938 -13.613 1.00 0.00 N ATOM 543 CA ASN A 39 -5.532 -13.289 -14.009 1.00 0.00 C ATOM 544 C ASN A 39 -6.187 -14.032 -12.849 1.00 0.00 C ATOM 545 O ASN A 39 -5.527 -14.771 -12.119 1.00 0.00 O ATOM 546 CB ASN A 39 -4.306 -14.064 -14.498 1.00 0.00 C ATOM 547 CG ASN A 39 -3.875 -13.645 -15.890 1.00 0.00 C ATOM 548 OD1 ASN A 39 -4.520 -13.988 -16.881 1.00 0.00 O ATOM 549 ND2 ASN A 39 -2.779 -12.899 -15.971 1.00 0.00 N ATOM 0 H ASN A 39 -4.332 -11.890 -13.009 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.254 -13.213 -14.822 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.481 -13.909 -13.803 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.529 -15.131 -14.495 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.441 -12.587 -16.881 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.276 -12.638 -15.123 1.00 0.00 H new ATOM 556 N GLY A 40 -7.491 -13.832 -12.685 1.00 0.00 N ATOM 557 CA GLY A 40 -8.215 -14.489 -11.613 1.00 0.00 C ATOM 558 C GLY A 40 -7.375 -14.652 -10.362 1.00 0.00 C ATOM 559 O GLY A 40 -7.466 -15.668 -9.673 1.00 0.00 O ATOM 0 H GLY A 40 -8.059 -13.226 -13.276 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.108 -13.912 -11.375 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.550 -15.469 -11.952 1.00 0.00 H new ATOM 563 N GLN A 41 -6.554 -13.649 -10.068 1.00 0.00 N ATOM 564 CA GLN A 41 -5.692 -13.687 -8.892 1.00 0.00 C ATOM 565 C GLN A 41 -6.164 -12.689 -7.839 1.00 0.00 C ATOM 566 O GLN A 41 -7.061 -11.885 -8.090 1.00 0.00 O ATOM 567 CB GLN A 41 -4.245 -13.386 -9.284 1.00 0.00 C ATOM 568 CG GLN A 41 -3.470 -14.613 -9.737 1.00 0.00 C ATOM 569 CD GLN A 41 -3.327 -15.651 -8.642 1.00 0.00 C ATOM 570 OE1 GLN A 41 -3.348 -15.325 -7.455 1.00 0.00 O ATOM 571 NE2 GLN A 41 -3.181 -16.911 -9.035 1.00 0.00 N ATOM 0 H GLN A 41 -6.467 -12.800 -10.627 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.745 -14.689 -8.466 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.241 -12.647 -10.085 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.733 -12.936 -8.433 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.975 -15.061 -10.593 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.479 -14.308 -10.075 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.169 -17.137 -10.030 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.081 -17.653 -8.342 1.00 0.00 H new ATOM 580 N MET A 42 -5.553 -12.747 -6.660 1.00 0.00 N ATOM 581 CA MET A 42 -5.911 -11.848 -5.569 1.00 0.00 C ATOM 582 C MET A 42 -4.765 -10.890 -5.258 1.00 0.00 C ATOM 583 O MET A 42 -3.595 -11.266 -5.316 1.00 0.00 O ATOM 584 CB MET A 42 -6.276 -12.649 -4.318 1.00 0.00 C ATOM 585 CG MET A 42 -5.088 -13.342 -3.672 1.00 0.00 C ATOM 586 SD MET A 42 -5.508 -14.121 -2.101 1.00 0.00 S ATOM 587 CE MET A 42 -5.922 -12.686 -1.112 1.00 0.00 C ATOM 0 H MET A 42 -4.808 -13.407 -6.436 1.00 0.00 H new ATOM 0 HA MET A 42 -6.776 -11.263 -5.881 1.00 0.00 H new ATOM 0 HB2 MET A 42 -6.736 -11.981 -3.590 1.00 0.00 H new ATOM 0 HB3 MET A 42 -7.024 -13.397 -4.581 1.00 0.00 H new ATOM 0 HG2 MET A 42 -4.698 -14.097 -4.354 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.292 -12.615 -3.511 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.805 -12.926 -0.055 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.258 -11.861 -1.372 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.955 -12.396 -1.306 1.00 0.00 H new ATOM 597 N MET A 43 -5.111 -9.650 -4.926 1.00 0.00 N ATOM 598 CA MET A 43 -4.111 -8.638 -4.604 1.00 0.00 C ATOM 599 C MET A 43 -4.404 -7.995 -3.253 1.00 0.00 C ATOM 600 O MET A 43 -5.546 -7.645 -2.957 1.00 0.00 O ATOM 601 CB MET A 43 -4.069 -7.566 -5.695 1.00 0.00 C ATOM 602 CG MET A 43 -3.819 -8.124 -7.087 1.00 0.00 C ATOM 603 SD MET A 43 -3.485 -6.835 -8.302 1.00 0.00 S ATOM 604 CE MET A 43 -1.902 -6.227 -7.725 1.00 0.00 C ATOM 0 H MET A 43 -6.075 -9.322 -4.873 1.00 0.00 H new ATOM 0 HA MET A 43 -3.139 -9.128 -4.550 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.014 -7.022 -5.695 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.287 -6.846 -5.455 1.00 0.00 H new ATOM 0 HG2 MET A 43 -2.975 -8.812 -7.052 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.688 -8.701 -7.404 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.383 -5.729 -8.544 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.059 -5.519 -6.911 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.299 -7.062 -7.368 1.00 0.00 H new ATOM 614 N SER A 44 -3.366 -7.842 -2.438 1.00 0.00 N ATOM 615 CA SER A 44 -3.513 -7.244 -1.116 1.00 0.00 C ATOM 616 C SER A 44 -3.301 -5.734 -1.176 1.00 0.00 C ATOM 617 O SER A 44 -2.201 -5.261 -1.462 1.00 0.00 O ATOM 618 CB SER A 44 -2.520 -7.871 -0.135 1.00 0.00 C ATOM 619 OG SER A 44 -1.198 -7.811 -0.640 1.00 0.00 O ATOM 0 H SER A 44 -2.413 -8.124 -2.670 1.00 0.00 H new ATOM 0 HA SER A 44 -4.528 -7.438 -0.768 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.571 -7.351 0.822 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.795 -8.909 0.052 1.00 0.00 H new ATOM 0 HG SER A 44 -1.059 -6.952 -1.091 1.00 0.00 H new ATOM 625 N CYS A 45 -4.363 -4.983 -0.904 1.00 0.00 N ATOM 626 CA CYS A 45 -4.296 -3.527 -0.927 1.00 0.00 C ATOM 627 C CYS A 45 -4.021 -2.973 0.468 1.00 0.00 C ATOM 628 O CYS A 45 -4.569 -3.455 1.460 1.00 0.00 O ATOM 629 CB CYS A 45 -5.602 -2.944 -1.471 1.00 0.00 C ATOM 630 SG CYS A 45 -5.790 -3.096 -3.276 1.00 0.00 S ATOM 0 H CYS A 45 -5.281 -5.359 -0.665 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.475 -3.236 -1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.440 -3.444 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.658 -1.890 -1.198 1.00 0.00 H new ATOM 635 N THR A 46 -3.168 -1.955 0.537 1.00 0.00 N ATOM 636 CA THR A 46 -2.819 -1.336 1.809 1.00 0.00 C ATOM 637 C THR A 46 -3.267 0.121 1.852 1.00 0.00 C ATOM 638 O THR A 46 -2.799 0.949 1.070 1.00 0.00 O ATOM 639 CB THR A 46 -1.302 -1.402 2.069 1.00 0.00 C ATOM 640 OG1 THR A 46 -0.814 -2.720 1.790 1.00 0.00 O ATOM 641 CG2 THR A 46 -0.982 -1.032 3.509 1.00 0.00 C ATOM 0 H THR A 46 -2.707 -1.542 -0.274 1.00 0.00 H new ATOM 0 HA THR A 46 -3.338 -1.897 2.586 1.00 0.00 H new ATOM 0 HB THR A 46 -0.812 -0.686 1.410 1.00 0.00 H new ATOM 0 HG1 THR A 46 0.151 -2.753 1.956 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.095 -1.086 3.668 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.328 -0.018 3.710 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.483 -1.726 4.183 1.00 0.00 H new ATOM 649 N CYS A 47 -4.175 0.428 2.772 1.00 0.00 N ATOM 650 CA CYS A 47 -4.687 1.785 2.919 1.00 0.00 C ATOM 651 C CYS A 47 -3.592 2.730 3.404 1.00 0.00 C ATOM 652 O CYS A 47 -3.025 2.541 4.481 1.00 0.00 O ATOM 653 CB CYS A 47 -5.864 1.806 3.896 1.00 0.00 C ATOM 654 SG CYS A 47 -6.927 3.279 3.749 1.00 0.00 S ATOM 0 H CYS A 47 -4.572 -0.245 3.427 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.029 2.125 1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.471 0.915 3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.478 1.750 4.914 1.00 0.00 H new ATOM 659 N LEU A 48 -3.299 3.748 2.603 1.00 0.00 N ATOM 660 CA LEU A 48 -2.271 4.724 2.950 1.00 0.00 C ATOM 661 C LEU A 48 -2.897 6.064 3.326 1.00 0.00 C ATOM 662 O LEU A 48 -2.610 6.619 4.385 1.00 0.00 O ATOM 663 CB LEU A 48 -1.302 4.911 1.782 1.00 0.00 C ATOM 664 CG LEU A 48 -0.564 3.656 1.315 1.00 0.00 C ATOM 665 CD1 LEU A 48 -0.006 3.856 -0.086 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.549 3.299 2.288 1.00 0.00 C ATOM 0 H LEU A 48 -3.758 3.920 1.709 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.722 4.345 3.812 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.857 5.317 0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.562 5.659 2.066 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.274 2.829 1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.516 2.953 -0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.823 4.063 -0.777 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.690 4.695 -0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.063 2.403 1.940 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.258 4.124 2.348 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.124 3.113 3.274 1.00 0.00 H new ATOM 678 N GLY A 49 -3.757 6.576 2.450 1.00 0.00 N ATOM 679 CA GLY A 49 -4.412 7.845 2.709 1.00 0.00 C ATOM 680 C GLY A 49 -3.614 9.025 2.192 1.00 0.00 C ATOM 681 O GLY A 49 -3.533 10.063 2.847 1.00 0.00 O ATOM 0 H GLY A 49 -4.011 6.135 1.566 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.397 7.844 2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.568 7.958 3.782 1.00 0.00 H new ATOM 685 N ASN A 50 -3.021 8.866 1.013 1.00 0.00 N ATOM 686 CA ASN A 50 -2.224 9.927 0.408 1.00 0.00 C ATOM 687 C ASN A 50 -2.703 10.228 -1.008 1.00 0.00 C ATOM 688 O ASN A 50 -1.904 10.312 -1.940 1.00 0.00 O ATOM 689 CB ASN A 50 -0.745 9.532 0.386 1.00 0.00 C ATOM 690 CG ASN A 50 -0.526 8.146 -0.188 1.00 0.00 C ATOM 691 OD1 ASN A 50 -1.328 7.237 0.031 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.565 7.977 -0.926 1.00 0.00 N ATOM 0 H ASN A 50 -3.077 8.012 0.458 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.344 10.827 1.011 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.186 10.259 -0.203 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.346 9.570 1.400 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.766 7.066 -1.338 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.202 8.759 -1.081 1.00 0.00 H new ATOM 699 N GLY A 51 -4.013 10.390 -1.162 1.00 0.00 N ATOM 700 CA GLY A 51 -4.577 10.681 -2.468 1.00 0.00 C ATOM 701 C GLY A 51 -6.020 10.233 -2.589 1.00 0.00 C ATOM 702 O GLY A 51 -6.303 9.170 -3.142 1.00 0.00 O ATOM 0 H GLY A 51 -4.695 10.325 -0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.516 11.753 -2.656 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.981 10.188 -3.236 1.00 0.00 H new ATOM 706 N LYS A 52 -6.935 11.044 -2.071 1.00 0.00 N ATOM 707 CA LYS A 52 -8.357 10.727 -2.123 1.00 0.00 C ATOM 708 C LYS A 52 -8.584 9.223 -2.000 1.00 0.00 C ATOM 709 O LYS A 52 -9.458 8.661 -2.659 1.00 0.00 O ATOM 710 CB LYS A 52 -8.968 11.240 -3.428 1.00 0.00 C ATOM 711 CG LYS A 52 -8.339 10.638 -4.673 1.00 0.00 C ATOM 712 CD LYS A 52 -9.317 10.612 -5.835 1.00 0.00 C ATOM 713 CE LYS A 52 -9.352 11.946 -6.564 1.00 0.00 C ATOM 714 NZ LYS A 52 -8.068 12.231 -7.262 1.00 0.00 N ATOM 0 H LYS A 52 -6.717 11.927 -1.610 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.844 11.221 -1.282 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -10.036 11.022 -3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.864 12.324 -3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.457 11.215 -4.951 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.002 9.624 -4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.035 9.823 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -10.314 10.371 -5.467 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.166 11.942 -7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.563 12.744 -5.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -8.233 12.919 -8.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -7.384 12.623 -6.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -7.690 11.351 -7.666 1.00 0.00 H new ATOM 728 N GLY A 53 -7.790 8.577 -1.151 1.00 0.00 N ATOM 729 CA GLY A 53 -7.922 7.144 -0.957 1.00 0.00 C ATOM 730 C GLY A 53 -6.813 6.364 -1.634 1.00 0.00 C ATOM 731 O GLY A 53 -7.037 5.258 -2.127 1.00 0.00 O ATOM 0 H GLY A 53 -7.059 9.020 -0.595 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.918 6.923 0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.885 6.815 -1.348 1.00 0.00 H new ATOM 735 N GLU A 54 -5.616 6.940 -1.661 1.00 0.00 N ATOM 736 CA GLU A 54 -4.470 6.291 -2.286 1.00 0.00 C ATOM 737 C GLU A 54 -4.022 5.078 -1.475 1.00 0.00 C ATOM 738 O GLU A 54 -3.707 5.191 -0.290 1.00 0.00 O ATOM 739 CB GLU A 54 -3.310 7.279 -2.427 1.00 0.00 C ATOM 740 CG GLU A 54 -2.155 6.746 -3.259 1.00 0.00 C ATOM 741 CD GLU A 54 -1.380 7.849 -3.954 1.00 0.00 C ATOM 742 OE1 GLU A 54 -2.021 8.784 -4.478 1.00 0.00 O ATOM 743 OE2 GLU A 54 -0.133 7.777 -3.974 1.00 0.00 O ATOM 0 H GLU A 54 -5.414 7.855 -1.257 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.773 5.953 -3.277 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.680 8.198 -2.881 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.942 7.539 -1.434 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.479 6.181 -2.617 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.540 6.051 -4.006 1.00 0.00 H new ATOM 750 N PHE A 55 -3.998 3.917 -2.122 1.00 0.00 N ATOM 751 CA PHE A 55 -3.591 2.682 -1.462 1.00 0.00 C ATOM 752 C PHE A 55 -2.718 1.835 -2.382 1.00 0.00 C ATOM 753 O PHE A 55 -3.031 1.651 -3.559 1.00 0.00 O ATOM 754 CB PHE A 55 -4.821 1.882 -1.028 1.00 0.00 C ATOM 755 CG PHE A 55 -5.944 1.921 -2.025 1.00 0.00 C ATOM 756 CD1 PHE A 55 -5.885 1.165 -3.185 1.00 0.00 C ATOM 757 CD2 PHE A 55 -7.058 2.713 -1.803 1.00 0.00 C ATOM 758 CE1 PHE A 55 -6.916 1.200 -4.104 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.093 2.752 -2.719 1.00 0.00 C ATOM 760 CZ PHE A 55 -8.022 1.993 -3.870 1.00 0.00 C ATOM 0 H PHE A 55 -4.256 3.806 -3.103 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.008 2.946 -0.580 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.530 0.845 -0.861 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.179 2.270 -0.074 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.023 0.541 -3.373 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.119 3.307 -0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.857 0.607 -5.005 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.956 3.375 -2.534 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.830 2.019 -4.586 1.00 0.00 H new ATOM 770 N LYS A 56 -1.619 1.322 -1.839 1.00 0.00 N ATOM 771 CA LYS A 56 -0.699 0.494 -2.609 1.00 0.00 C ATOM 772 C LYS A 56 -1.139 -0.966 -2.595 1.00 0.00 C ATOM 773 O LYS A 56 -1.362 -1.548 -1.533 1.00 0.00 O ATOM 774 CB LYS A 56 0.720 0.615 -2.048 1.00 0.00 C ATOM 775 CG LYS A 56 1.468 1.839 -2.548 1.00 0.00 C ATOM 776 CD LYS A 56 2.765 2.049 -1.784 1.00 0.00 C ATOM 777 CE LYS A 56 3.226 3.497 -1.855 1.00 0.00 C ATOM 778 NZ LYS A 56 4.551 3.690 -1.204 1.00 0.00 N ATOM 0 H LYS A 56 -1.344 1.466 -0.867 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.707 0.848 -3.640 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.670 0.649 -0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 56 1.284 -0.279 -2.313 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.684 1.726 -3.610 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.836 2.721 -2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.625 1.761 -0.742 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.539 1.399 -2.193 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.285 3.809 -2.898 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.488 4.137 -1.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.830 4.690 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.489 3.417 -0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 5.261 3.099 -1.681 1.00 0.00 H new ATOM 792 N CYS A 57 -1.262 -1.554 -3.780 1.00 0.00 N ATOM 793 CA CYS A 57 -1.675 -2.947 -3.905 1.00 0.00 C ATOM 794 C CYS A 57 -0.631 -3.757 -4.669 1.00 0.00 C ATOM 795 O CYS A 57 -0.313 -3.452 -5.818 1.00 0.00 O ATOM 796 CB CYS A 57 -3.027 -3.038 -4.614 1.00 0.00 C ATOM 797 SG CYS A 57 -4.277 -1.872 -3.985 1.00 0.00 S ATOM 0 H CYS A 57 -1.081 -1.087 -4.669 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.770 -3.364 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.880 -2.857 -5.679 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.410 -4.054 -4.514 1.00 0.00 H new ATOM 802 N ASP A 58 -0.103 -4.790 -4.022 1.00 0.00 N ATOM 803 CA ASP A 58 0.903 -5.646 -4.640 1.00 0.00 C ATOM 804 C ASP A 58 0.503 -7.115 -4.541 1.00 0.00 C ATOM 805 O ASP A 58 -0.157 -7.541 -3.594 1.00 0.00 O ATOM 806 CB ASP A 58 2.264 -5.429 -3.977 1.00 0.00 C ATOM 807 CG ASP A 58 2.277 -5.867 -2.526 1.00 0.00 C ATOM 808 OD1 ASP A 58 1.275 -5.619 -1.822 1.00 0.00 O ATOM 809 OD2 ASP A 58 3.289 -6.457 -2.093 1.00 0.00 O ATOM 0 H ASP A 58 -0.355 -5.055 -3.070 1.00 0.00 H new ATOM 0 HA ASP A 58 0.974 -5.379 -5.694 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.025 -5.982 -4.527 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.530 -4.374 -4.037 1.00 0.00 H new ATOM 814 N PRO A 59 0.910 -7.908 -5.543 1.00 0.00 N ATOM 815 CA PRO A 59 0.605 -9.341 -5.592 1.00 0.00 C ATOM 816 C PRO A 59 1.360 -10.131 -4.529 1.00 0.00 C ATOM 817 O PRO A 59 2.533 -9.868 -4.262 1.00 0.00 O ATOM 818 CB PRO A 59 1.065 -9.754 -6.993 1.00 0.00 C ATOM 819 CG PRO A 59 2.112 -8.759 -7.356 1.00 0.00 C ATOM 820 CD PRO A 59 1.700 -7.468 -6.705 1.00 0.00 C ATOM 0 HA PRO A 59 -0.449 -9.540 -5.399 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.465 -10.768 -6.996 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.238 -9.735 -7.703 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.093 -9.078 -7.003 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.184 -8.645 -8.438 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.564 -6.877 -6.402 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.110 -6.848 -7.380 1.00 0.00 H new ATOM 828 N HIS A 60 0.680 -11.101 -3.925 1.00 0.00 N ATOM 829 CA HIS A 60 1.288 -11.931 -2.891 1.00 0.00 C ATOM 830 C HIS A 60 2.645 -12.460 -3.346 1.00 0.00 C ATOM 831 O HIS A 60 2.841 -12.758 -4.524 1.00 0.00 O ATOM 832 CB HIS A 60 0.366 -13.097 -2.536 1.00 0.00 C ATOM 833 CG HIS A 60 -0.644 -12.763 -1.482 1.00 0.00 C ATOM 834 ND1 HIS A 60 -1.236 -13.714 -0.678 1.00 0.00 N ATOM 835 CD2 HIS A 60 -1.165 -11.573 -1.101 1.00 0.00 C ATOM 836 CE1 HIS A 60 -2.079 -13.124 0.151 1.00 0.00 C ATOM 837 NE2 HIS A 60 -2.054 -11.825 -0.085 1.00 0.00 N ATOM 0 H HIS A 60 -0.292 -11.331 -4.134 1.00 0.00 H new ATOM 0 HA HIS A 60 1.437 -11.313 -2.006 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -0.155 -13.424 -3.436 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.971 -13.937 -2.194 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -0.926 -10.606 -1.518 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.685 -13.620 0.895 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -2.606 -11.123 0.408 1.00 0.00 H new