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 23 ASN : amide:sc= -6.21! C(o=-6.1!,f=-5.2!) USER MOD Set 1.2: A 27 TYR OH : rot 175:sc= 0.095 USER MOD Single : A 21 HIS : no HD1:sc=-0.00328 X(o=-0.0033,f=-0.11) USER MOD Single : A 26 ASN : amide:sc= -1.39 K(o=-1.4,f=0.24) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -158:sc= -0.0434 (180deg=-0.647) 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=-0.069) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 141:sc= -0.606 (180deg=-1.36!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.43 USER MOD Single : A 50 ASN : amide:sc= -8.15! C(o=-8.1!,f=-20!) USER MOD Single : A 52 LYS NZ :NH3+ 167:sc= -0.0265 (180deg=-0.177) USER MOD Single : A 56 LYS NZ :NH3+ -126:sc= -1.34! (180deg=-3.2!) USER MOD Single : A 60 HIS : no HE2:sc= -0.0109 K(o=-0.011,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -10.904 10.422 5.019 1.00 0.00 N ATOM 199 CA ARG A 18 -9.992 9.578 5.781 1.00 0.00 C ATOM 200 C ARG A 18 -9.987 8.152 5.237 1.00 0.00 C ATOM 201 O ARG A 18 -8.934 7.607 4.908 1.00 0.00 O ATOM 202 CB ARG A 18 -10.385 9.570 7.260 1.00 0.00 C ATOM 203 CG ARG A 18 -9.930 10.806 8.018 1.00 0.00 C ATOM 204 CD ARG A 18 -10.212 10.681 9.507 1.00 0.00 C ATOM 205 NE ARG A 18 -11.625 10.882 9.815 1.00 0.00 N ATOM 206 CZ ARG A 18 -12.212 10.414 10.911 1.00 0.00 C ATOM 207 NH1 ARG A 18 -11.511 9.724 11.799 1.00 0.00 N ATOM 208 NH2 ARG A 18 -13.503 10.638 11.120 1.00 0.00 N ATOM 0 HA ARG A 18 -8.988 9.990 5.681 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.469 9.484 7.339 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.960 8.686 7.735 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.862 10.958 7.860 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -10.439 11.685 7.623 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.902 9.695 9.853 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.615 11.412 10.052 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.192 11.411 9.152 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.518 9.551 11.642 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.964 9.366 12.640 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -14.045 11.170 10.439 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.953 10.278 11.962 1.00 0.00 H new ATOM 222 N TRP A 19 -11.170 7.556 5.147 1.00 0.00 N ATOM 223 CA TRP A 19 -11.302 6.193 4.643 1.00 0.00 C ATOM 224 C TRP A 19 -10.839 6.101 3.193 1.00 0.00 C ATOM 225 O TRP A 19 -10.530 7.114 2.565 1.00 0.00 O ATOM 226 CB TRP A 19 -12.752 5.723 4.760 1.00 0.00 C ATOM 227 CG TRP A 19 -13.317 5.875 6.139 1.00 0.00 C ATOM 228 CD1 TRP A 19 -13.930 6.981 6.657 1.00 0.00 C ATOM 229 CD2 TRP A 19 -13.320 4.890 7.178 1.00 0.00 C ATOM 230 NE1 TRP A 19 -14.313 6.742 7.955 1.00 0.00 N ATOM 231 CE2 TRP A 19 -13.951 5.466 8.298 1.00 0.00 C ATOM 232 CE3 TRP A 19 -12.853 3.576 7.271 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -14.124 4.773 9.493 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -13.025 2.890 8.458 1.00 0.00 C ATOM 235 CH2 TRP A 19 -13.657 3.489 9.556 1.00 0.00 C ATOM 0 H TRP A 19 -12.051 7.994 5.416 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.668 5.545 5.248 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -13.367 6.288 4.059 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.812 4.676 4.464 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -14.090 7.907 6.125 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -14.790 7.407 8.564 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -12.366 3.105 6.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -14.610 5.233 10.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.666 1.875 8.541 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.778 2.926 10.470 1.00 0.00 H new ATOM 246 N CYS A 20 -10.795 4.882 2.667 1.00 0.00 N ATOM 247 CA CYS A 20 -10.370 4.658 1.290 1.00 0.00 C ATOM 248 C CYS A 20 -11.484 4.006 0.476 1.00 0.00 C ATOM 249 O CYS A 20 -11.853 2.856 0.717 1.00 0.00 O ATOM 250 CB CYS A 20 -9.118 3.779 1.257 1.00 0.00 C ATOM 251 SG CYS A 20 -7.592 4.641 1.754 1.00 0.00 S ATOM 0 H CYS A 20 -11.048 4.034 3.173 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.138 5.626 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.270 2.923 1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.989 3.386 0.248 1.00 0.00 H new ATOM 256 N HIS A 21 -12.017 4.749 -0.489 1.00 0.00 N ATOM 257 CA HIS A 21 -13.089 4.243 -1.339 1.00 0.00 C ATOM 258 C HIS A 21 -12.584 3.119 -2.238 1.00 0.00 C ATOM 259 O HIS A 21 -11.958 3.368 -3.268 1.00 0.00 O ATOM 260 CB HIS A 21 -13.668 5.373 -2.192 1.00 0.00 C ATOM 261 CG HIS A 21 -14.913 4.988 -2.930 1.00 0.00 C ATOM 262 ND1 HIS A 21 -15.958 4.307 -2.341 1.00 0.00 N ATOM 263 CD2 HIS A 21 -15.278 5.194 -4.217 1.00 0.00 C ATOM 264 CE1 HIS A 21 -16.911 4.109 -3.234 1.00 0.00 C ATOM 265 NE2 HIS A 21 -16.523 4.638 -4.381 1.00 0.00 N ATOM 0 H HIS A 21 -11.724 5.703 -0.702 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.873 3.845 -0.695 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -13.885 6.227 -1.550 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -12.915 5.697 -2.910 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -14.698 5.701 -4.974 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -17.848 3.601 -3.057 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -17.061 4.634 -5.248 1.00 0.00 H new ATOM 274 N ASP A 22 -12.860 1.882 -1.841 1.00 0.00 N ATOM 275 CA ASP A 22 -12.435 0.719 -2.611 1.00 0.00 C ATOM 276 C ASP A 22 -13.518 -0.356 -2.617 1.00 0.00 C ATOM 277 O ASP A 22 -14.014 -0.756 -1.565 1.00 0.00 O ATOM 278 CB ASP A 22 -11.136 0.148 -2.038 1.00 0.00 C ATOM 279 CG ASP A 22 -9.909 0.882 -2.543 1.00 0.00 C ATOM 280 OD1 ASP A 22 -9.694 0.901 -3.773 1.00 0.00 O ATOM 281 OD2 ASP A 22 -9.164 1.436 -1.708 1.00 0.00 O ATOM 0 H ASP A 22 -13.376 1.659 -0.990 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.261 1.039 -3.638 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.167 0.204 -0.950 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.059 -0.907 -2.301 1.00 0.00 H new ATOM 286 N ASN A 23 -13.880 -0.818 -3.809 1.00 0.00 N ATOM 287 CA ASN A 23 -14.906 -1.844 -3.952 1.00 0.00 C ATOM 288 C ASN A 23 -16.120 -1.524 -3.086 1.00 0.00 C ATOM 289 O ASN A 23 -16.711 -2.412 -2.474 1.00 0.00 O ATOM 290 CB ASN A 23 -14.342 -3.215 -3.571 1.00 0.00 C ATOM 291 CG ASN A 23 -13.391 -3.141 -2.392 1.00 0.00 C ATOM 292 OD1 ASN A 23 -13.789 -3.345 -1.245 1.00 0.00 O ATOM 293 ND2 ASN A 23 -12.126 -2.848 -2.670 1.00 0.00 N ATOM 0 H ASN A 23 -13.478 -0.498 -4.690 1.00 0.00 H new ATOM 0 HA ASN A 23 -15.221 -1.864 -4.995 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -15.164 -3.889 -3.330 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -13.821 -3.642 -4.428 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.440 -2.784 -1.918 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.840 -2.687 -3.636 1.00 0.00 H new ATOM 300 N GLY A 24 -16.488 -0.247 -3.041 1.00 0.00 N ATOM 301 CA GLY A 24 -17.631 0.169 -2.249 1.00 0.00 C ATOM 302 C GLY A 24 -17.473 -0.173 -0.780 1.00 0.00 C ATOM 303 O GLY A 24 -18.437 -0.555 -0.117 1.00 0.00 O ATOM 0 H GLY A 24 -16.015 0.507 -3.539 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.771 1.245 -2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.531 -0.309 -2.636 1.00 0.00 H new ATOM 307 N VAL A 25 -16.253 -0.038 -0.271 1.00 0.00 N ATOM 308 CA VAL A 25 -15.971 -0.336 1.129 1.00 0.00 C ATOM 309 C VAL A 25 -14.974 0.658 1.713 1.00 0.00 C ATOM 310 O VAL A 25 -14.122 1.188 1.001 1.00 0.00 O ATOM 311 CB VAL A 25 -15.416 -1.763 1.298 1.00 0.00 C ATOM 312 CG1 VAL A 25 -15.106 -2.046 2.760 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.397 -2.785 0.745 1.00 0.00 C ATOM 0 H VAL A 25 -15.444 0.276 -0.807 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.916 -0.256 1.666 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.487 -1.842 0.733 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.715 -3.059 2.860 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.363 -1.333 3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -16.017 -1.949 3.350 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.989 -3.788 0.873 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.343 -2.708 1.280 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.563 -2.593 -0.315 1.00 0.00 H new ATOM 323 N ASN A 26 -15.087 0.906 3.014 1.00 0.00 N ATOM 324 CA ASN A 26 -14.195 1.838 3.694 1.00 0.00 C ATOM 325 C ASN A 26 -13.206 1.092 4.585 1.00 0.00 C ATOM 326 O ASN A 26 -13.570 0.135 5.269 1.00 0.00 O ATOM 327 CB ASN A 26 -15.004 2.831 4.532 1.00 0.00 C ATOM 328 CG ASN A 26 -16.058 2.147 5.380 1.00 0.00 C ATOM 329 OD1 ASN A 26 -15.896 1.999 6.592 1.00 0.00 O ATOM 330 ND2 ASN A 26 -17.147 1.727 4.746 1.00 0.00 N ATOM 0 H ASN A 26 -15.787 0.475 3.618 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.634 2.384 2.936 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.329 3.391 5.179 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.485 3.553 3.872 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.891 1.261 5.265 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -17.239 1.871 3.740 1.00 0.00 H new ATOM 337 N TYR A 27 -11.954 1.536 4.571 1.00 0.00 N ATOM 338 CA TYR A 27 -10.912 0.910 5.375 1.00 0.00 C ATOM 339 C TYR A 27 -10.127 1.957 6.160 1.00 0.00 C ATOM 340 O TYR A 27 -9.921 3.077 5.692 1.00 0.00 O ATOM 341 CB TYR A 27 -9.963 0.108 4.483 1.00 0.00 C ATOM 342 CG TYR A 27 -10.647 -1.001 3.716 1.00 0.00 C ATOM 343 CD1 TYR A 27 -10.821 -2.259 4.280 1.00 0.00 C ATOM 344 CD2 TYR A 27 -11.120 -0.791 2.426 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.444 -3.275 3.582 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.745 -1.801 1.721 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.904 -3.041 2.303 1.00 0.00 C ATOM 348 OH TYR A 27 -12.527 -4.051 1.605 1.00 0.00 O ATOM 0 H TYR A 27 -11.636 2.327 4.011 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.392 0.235 6.084 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.483 0.785 3.776 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.174 -0.321 5.100 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.463 -2.446 5.282 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.997 0.179 1.967 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.570 -4.247 4.035 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.107 -1.621 0.720 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.867 -3.700 0.755 1.00 0.00 H new ATOM 358 N LYS A 28 -9.689 1.583 7.358 1.00 0.00 N ATOM 359 CA LYS A 28 -8.925 2.486 8.210 1.00 0.00 C ATOM 360 C LYS A 28 -7.483 2.600 7.726 1.00 0.00 C ATOM 361 O LYS A 28 -6.850 1.598 7.390 1.00 0.00 O ATOM 362 CB LYS A 28 -8.950 1.997 9.659 1.00 0.00 C ATOM 363 CG LYS A 28 -10.196 2.416 10.421 1.00 0.00 C ATOM 364 CD LYS A 28 -9.966 2.394 11.922 1.00 0.00 C ATOM 365 CE LYS A 28 -10.305 1.037 12.518 1.00 0.00 C ATOM 366 NZ LYS A 28 -9.708 0.860 13.871 1.00 0.00 N ATOM 0 H LYS A 28 -9.851 0.660 7.761 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.387 3.472 8.158 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.877 0.909 9.668 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.071 2.379 10.178 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.492 3.418 10.112 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.020 1.748 10.169 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.925 2.636 12.135 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.576 3.163 12.396 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.388 0.929 12.582 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.944 0.249 11.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.962 -0.077 14.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.673 0.938 13.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.071 1.596 14.510 1.00 0.00 H new ATOM 380 N ILE A 29 -6.969 3.825 7.694 1.00 0.00 N ATOM 381 CA ILE A 29 -5.601 4.068 7.254 1.00 0.00 C ATOM 382 C ILE A 29 -4.630 3.096 7.916 1.00 0.00 C ATOM 383 O ILE A 29 -4.455 3.109 9.133 1.00 0.00 O ATOM 384 CB ILE A 29 -5.157 5.510 7.563 1.00 0.00 C ATOM 385 CG1 ILE A 29 -6.050 6.510 6.826 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.699 5.710 7.179 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.936 7.924 7.353 1.00 0.00 C ATOM 0 H ILE A 29 -7.480 4.665 7.968 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.585 3.916 6.175 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.256 5.683 8.635 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.792 6.504 5.767 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.087 6.184 6.903 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.401 6.734 7.404 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.075 5.018 7.745 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.574 5.521 6.113 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.596 8.579 6.784 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.222 7.945 8.405 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.907 8.269 7.250 1.00 0.00 H new ATOM 399 N GLY A 30 -3.997 2.254 7.104 1.00 0.00 N ATOM 400 CA GLY A 30 -3.050 1.288 7.628 1.00 0.00 C ATOM 401 C GLY A 30 -3.535 -0.140 7.478 1.00 0.00 C ATOM 402 O GLY A 30 -2.732 -1.069 7.396 1.00 0.00 O ATOM 0 H GLY A 30 -4.124 2.224 6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.097 1.401 7.111 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.868 1.498 8.682 1.00 0.00 H new ATOM 406 N GLU A 31 -4.852 -0.316 7.442 1.00 0.00 N ATOM 407 CA GLU A 31 -5.441 -1.642 7.303 1.00 0.00 C ATOM 408 C GLU A 31 -5.184 -2.209 5.910 1.00 0.00 C ATOM 409 O GLU A 31 -4.545 -1.568 5.075 1.00 0.00 O ATOM 410 CB GLU A 31 -6.946 -1.587 7.574 1.00 0.00 C ATOM 411 CG GLU A 31 -7.304 -1.691 9.047 1.00 0.00 C ATOM 412 CD GLU A 31 -7.271 -3.120 9.555 1.00 0.00 C ATOM 413 OE1 GLU A 31 -6.299 -3.838 9.242 1.00 0.00 O ATOM 414 OE2 GLU A 31 -8.218 -3.519 10.265 1.00 0.00 O ATOM 0 H GLU A 31 -5.531 0.443 7.507 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.971 -2.298 8.035 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.344 -0.653 7.177 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.434 -2.397 7.032 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.609 -1.086 9.630 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.299 -1.276 9.206 1.00 0.00 H new ATOM 421 N LYS A 32 -5.687 -3.414 5.666 1.00 0.00 N ATOM 422 CA LYS A 32 -5.514 -4.068 4.374 1.00 0.00 C ATOM 423 C LYS A 32 -6.702 -4.971 4.058 1.00 0.00 C ATOM 424 O LYS A 32 -7.440 -5.378 4.956 1.00 0.00 O ATOM 425 CB LYS A 32 -4.221 -4.887 4.364 1.00 0.00 C ATOM 426 CG LYS A 32 -2.976 -4.062 4.639 1.00 0.00 C ATOM 427 CD LYS A 32 -2.663 -4.004 6.124 1.00 0.00 C ATOM 428 CE LYS A 32 -1.749 -5.144 6.546 1.00 0.00 C ATOM 429 NZ LYS A 32 -2.520 -6.347 6.964 1.00 0.00 N ATOM 0 H LYS A 32 -6.218 -3.958 6.346 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.454 -3.295 3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.295 -5.677 5.111 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.117 -5.374 3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.129 -4.491 4.104 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.116 -3.051 4.256 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.190 -3.051 6.360 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.591 -4.050 6.694 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.089 -5.405 5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.115 -4.815 7.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.928 -6.943 7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.370 -6.051 7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.802 -6.888 6.122 1.00 0.00 H new ATOM 443 N TRP A 33 -6.880 -5.280 2.779 1.00 0.00 N ATOM 444 CA TRP A 33 -7.979 -6.137 2.346 1.00 0.00 C ATOM 445 C TRP A 33 -7.603 -6.908 1.086 1.00 0.00 C ATOM 446 O TRP A 33 -6.569 -6.646 0.471 1.00 0.00 O ATOM 447 CB TRP A 33 -9.234 -5.301 2.091 1.00 0.00 C ATOM 448 CG TRP A 33 -9.057 -4.277 1.011 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.525 -4.348 -0.270 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.361 -3.030 1.117 1.00 0.00 C ATOM 451 NE1 TRP A 33 -9.162 -3.221 -0.967 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.448 -2.396 -0.138 1.00 0.00 C ATOM 453 CE3 TRP A 33 -7.675 -2.387 2.150 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -7.873 -1.152 -0.385 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.105 -1.153 1.904 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.207 -0.545 0.645 1.00 0.00 C ATOM 0 H TRP A 33 -6.279 -4.951 2.024 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.183 -6.854 3.141 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.055 -5.965 1.821 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.521 -4.798 3.015 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.097 -5.170 -0.676 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.387 -3.030 -1.943 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.592 -2.847 3.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.950 -0.683 -1.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.571 -0.648 2.695 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.751 0.421 0.485 1.00 0.00 H new ATOM 467 N ASP A 34 -8.448 -7.860 0.706 1.00 0.00 N ATOM 468 CA ASP A 34 -8.204 -8.669 -0.483 1.00 0.00 C ATOM 469 C ASP A 34 -9.113 -8.238 -1.630 1.00 0.00 C ATOM 470 O ASP A 34 -10.204 -7.712 -1.406 1.00 0.00 O ATOM 471 CB ASP A 34 -8.424 -10.151 -0.171 1.00 0.00 C ATOM 472 CG ASP A 34 -7.549 -10.639 0.966 1.00 0.00 C ATOM 473 OD1 ASP A 34 -6.358 -10.266 1.001 1.00 0.00 O ATOM 474 OD2 ASP A 34 -8.055 -11.395 1.822 1.00 0.00 O ATOM 0 H ASP A 34 -9.308 -8.091 1.204 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.168 -8.519 -0.788 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.471 -10.314 0.084 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.218 -10.742 -1.064 1.00 0.00 H new ATOM 479 N ARG A 35 -8.655 -8.462 -2.857 1.00 0.00 N ATOM 480 CA ARG A 35 -9.425 -8.094 -4.039 1.00 0.00 C ATOM 481 C ARG A 35 -9.028 -8.953 -5.236 1.00 0.00 C ATOM 482 O ARG A 35 -8.103 -9.761 -5.152 1.00 0.00 O ATOM 483 CB ARG A 35 -9.218 -6.614 -4.368 1.00 0.00 C ATOM 484 CG ARG A 35 -7.804 -6.282 -4.814 1.00 0.00 C ATOM 485 CD ARG A 35 -7.733 -4.910 -5.467 1.00 0.00 C ATOM 486 NE ARG A 35 -7.589 -3.842 -4.482 1.00 0.00 N ATOM 487 CZ ARG A 35 -7.697 -2.551 -4.776 1.00 0.00 C ATOM 488 NH1 ARG A 35 -7.949 -2.170 -6.021 1.00 0.00 N ATOM 489 NH2 ARG A 35 -7.553 -1.638 -3.824 1.00 0.00 N ATOM 0 H ARG A 35 -7.755 -8.897 -3.059 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.479 -8.267 -3.824 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.915 -6.324 -5.154 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.462 -6.017 -3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.134 -6.312 -3.955 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.456 -7.039 -5.517 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.891 -4.881 -6.159 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.635 -4.741 -6.055 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.395 -4.101 -3.515 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.060 -2.869 -6.756 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.031 -1.178 -6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.359 -1.927 -2.865 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.636 -0.647 -4.051 1.00 0.00 H new ATOM 503 N GLN A 36 -9.734 -8.772 -6.347 1.00 0.00 N ATOM 504 CA GLN A 36 -9.455 -9.532 -7.560 1.00 0.00 C ATOM 505 C GLN A 36 -8.358 -8.863 -8.382 1.00 0.00 C ATOM 506 O GLN A 36 -8.171 -7.649 -8.314 1.00 0.00 O ATOM 507 CB GLN A 36 -10.725 -9.673 -8.402 1.00 0.00 C ATOM 508 CG GLN A 36 -10.595 -10.678 -9.535 1.00 0.00 C ATOM 509 CD GLN A 36 -11.934 -11.052 -10.140 1.00 0.00 C ATOM 510 OE1 GLN A 36 -12.713 -11.793 -9.540 1.00 0.00 O ATOM 511 NE2 GLN A 36 -12.208 -10.540 -11.334 1.00 0.00 N ATOM 0 H GLN A 36 -10.502 -8.107 -6.433 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.110 -10.523 -7.266 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.549 -9.973 -7.754 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.985 -8.700 -8.819 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.953 -10.263 -10.312 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.105 -11.578 -9.163 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.532 -9.930 -11.795 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.094 -10.756 -11.791 1.00 0.00 H new ATOM 520 N GLY A 37 -7.635 -9.664 -9.159 1.00 0.00 N ATOM 521 CA GLY A 37 -6.566 -9.131 -9.982 1.00 0.00 C ATOM 522 C GLY A 37 -6.981 -8.954 -11.429 1.00 0.00 C ATOM 523 O GLY A 37 -8.167 -9.014 -11.752 1.00 0.00 O ATOM 0 H GLY A 37 -7.771 -10.672 -9.233 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.246 -8.170 -9.579 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.706 -9.799 -9.933 1.00 0.00 H new ATOM 527 N GLU A 38 -6.002 -8.734 -12.301 1.00 0.00 N ATOM 528 CA GLU A 38 -6.274 -8.545 -13.722 1.00 0.00 C ATOM 529 C GLU A 38 -7.051 -9.729 -14.289 1.00 0.00 C ATOM 530 O GLU A 38 -8.186 -9.581 -14.741 1.00 0.00 O ATOM 531 CB GLU A 38 -4.966 -8.361 -14.494 1.00 0.00 C ATOM 532 CG GLU A 38 -5.144 -8.369 -16.003 1.00 0.00 C ATOM 533 CD GLU A 38 -5.552 -7.015 -16.549 1.00 0.00 C ATOM 534 OE1 GLU A 38 -4.773 -6.052 -16.393 1.00 0.00 O ATOM 535 OE2 GLU A 38 -6.652 -6.919 -17.134 1.00 0.00 O ATOM 0 H GLU A 38 -5.015 -8.682 -12.049 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.882 -7.647 -13.834 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.507 -7.418 -14.196 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.274 -9.155 -14.214 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.211 -8.680 -16.473 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.899 -9.108 -16.272 1.00 0.00 H new ATOM 542 N ASN A 39 -6.430 -10.904 -14.263 1.00 0.00 N ATOM 543 CA ASN A 39 -7.062 -12.114 -14.776 1.00 0.00 C ATOM 544 C ASN A 39 -7.929 -12.770 -13.706 1.00 0.00 C ATOM 545 O ASN A 39 -9.151 -12.838 -13.838 1.00 0.00 O ATOM 546 CB ASN A 39 -6.000 -13.102 -15.263 1.00 0.00 C ATOM 547 CG ASN A 39 -5.613 -12.867 -16.711 1.00 0.00 C ATOM 548 OD1 ASN A 39 -6.460 -12.897 -17.604 1.00 0.00 O ATOM 549 ND2 ASN A 39 -4.328 -12.634 -16.950 1.00 0.00 N ATOM 0 H ASN A 39 -5.490 -11.044 -13.892 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.700 -11.833 -15.614 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -5.114 -13.018 -14.634 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.375 -14.119 -15.150 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.008 -12.471 -17.905 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.661 -12.618 -16.179 1.00 0.00 H new ATOM 556 N GLY A 40 -7.289 -13.251 -12.645 1.00 0.00 N ATOM 557 CA GLY A 40 -8.017 -13.894 -11.567 1.00 0.00 C ATOM 558 C GLY A 40 -7.128 -14.229 -10.386 1.00 0.00 C ATOM 559 O GLY A 40 -7.372 -15.205 -9.676 1.00 0.00 O ATOM 0 H GLY A 40 -6.279 -13.207 -12.513 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.824 -13.240 -11.237 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.480 -14.808 -11.940 1.00 0.00 H new ATOM 563 N GLN A 41 -6.095 -13.420 -10.176 1.00 0.00 N ATOM 564 CA GLN A 41 -5.166 -13.638 -9.074 1.00 0.00 C ATOM 565 C GLN A 41 -5.423 -12.649 -7.942 1.00 0.00 C ATOM 566 O GLN A 41 -5.167 -11.453 -8.080 1.00 0.00 O ATOM 567 CB GLN A 41 -3.723 -13.508 -9.562 1.00 0.00 C ATOM 568 CG GLN A 41 -3.371 -12.116 -10.060 1.00 0.00 C ATOM 569 CD GLN A 41 -2.227 -12.122 -11.054 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.061 -12.239 -10.675 1.00 0.00 O ATOM 571 NE2 GLN A 41 -2.553 -11.997 -12.335 1.00 0.00 N ATOM 0 H GLN A 41 -5.880 -12.608 -10.754 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.324 -14.647 -8.694 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.048 -13.775 -8.749 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.554 -14.225 -10.365 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.249 -11.668 -10.526 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.105 -11.487 -9.210 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.532 -11.903 -12.605 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.824 -11.995 -13.049 1.00 0.00 H new ATOM 580 N MET A 42 -5.931 -13.156 -6.823 1.00 0.00 N ATOM 581 CA MET A 42 -6.221 -12.316 -5.667 1.00 0.00 C ATOM 582 C MET A 42 -5.041 -11.405 -5.346 1.00 0.00 C ATOM 583 O MET A 42 -3.885 -11.779 -5.543 1.00 0.00 O ATOM 584 CB MET A 42 -6.557 -13.183 -4.452 1.00 0.00 C ATOM 585 CG MET A 42 -5.331 -13.685 -3.706 1.00 0.00 C ATOM 586 SD MET A 42 -5.743 -14.439 -2.121 1.00 0.00 S ATOM 587 CE MET A 42 -5.511 -13.049 -1.015 1.00 0.00 C ATOM 0 H MET A 42 -6.150 -14.144 -6.693 1.00 0.00 H new ATOM 0 HA MET A 42 -7.082 -11.693 -5.909 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.179 -12.608 -3.766 1.00 0.00 H new ATOM 0 HB3 MET A 42 -7.149 -14.038 -4.779 1.00 0.00 H new ATOM 0 HG2 MET A 42 -4.807 -14.413 -4.325 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.645 -12.854 -3.541 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.729 -13.357 0.008 1.00 0.00 H new ATOM 0 HE2 MET A 42 -4.480 -12.702 -1.078 1.00 0.00 H new ATOM 0 HE3 MET A 42 -6.184 -12.240 -1.301 1.00 0.00 H new ATOM 597 N MET A 43 -5.339 -10.209 -4.851 1.00 0.00 N ATOM 598 CA MET A 43 -4.301 -9.245 -4.502 1.00 0.00 C ATOM 599 C MET A 43 -4.590 -8.601 -3.150 1.00 0.00 C ATOM 600 O MET A 43 -5.747 -8.443 -2.761 1.00 0.00 O ATOM 601 CB MET A 43 -4.193 -8.167 -5.581 1.00 0.00 C ATOM 602 CG MET A 43 -4.026 -8.726 -6.985 1.00 0.00 C ATOM 603 SD MET A 43 -3.626 -7.452 -8.197 1.00 0.00 S ATOM 604 CE MET A 43 -2.096 -6.810 -7.521 1.00 0.00 C ATOM 0 H MET A 43 -6.291 -9.883 -4.682 1.00 0.00 H new ATOM 0 HA MET A 43 -3.352 -9.778 -4.435 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.087 -7.544 -5.551 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.346 -7.520 -5.353 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.237 -9.478 -6.981 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.946 -9.230 -7.283 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.402 -6.593 -8.333 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.300 -5.895 -6.964 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.654 -7.550 -6.854 1.00 0.00 H new ATOM 614 N SER A 44 -3.530 -8.231 -2.437 1.00 0.00 N ATOM 615 CA SER A 44 -3.671 -7.608 -1.127 1.00 0.00 C ATOM 616 C SER A 44 -3.293 -6.131 -1.184 1.00 0.00 C ATOM 617 O SER A 44 -2.158 -5.780 -1.509 1.00 0.00 O ATOM 618 CB SER A 44 -2.797 -8.330 -0.099 1.00 0.00 C ATOM 619 OG SER A 44 -2.915 -7.733 1.181 1.00 0.00 O ATOM 0 H SER A 44 -2.565 -8.352 -2.745 1.00 0.00 H new ATOM 0 HA SER A 44 -4.715 -7.687 -0.825 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.088 -9.379 -0.043 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.756 -8.305 -0.421 1.00 0.00 H new ATOM 0 HG SER A 44 -2.348 -8.214 1.820 1.00 0.00 H new ATOM 625 N CYS A 45 -4.252 -5.268 -0.867 1.00 0.00 N ATOM 626 CA CYS A 45 -4.023 -3.829 -0.882 1.00 0.00 C ATOM 627 C CYS A 45 -3.848 -3.290 0.535 1.00 0.00 C ATOM 628 O CYS A 45 -4.302 -3.900 1.504 1.00 0.00 O ATOM 629 CB CYS A 45 -5.187 -3.113 -1.571 1.00 0.00 C ATOM 630 SG CYS A 45 -4.716 -1.568 -2.413 1.00 0.00 S ATOM 0 H CYS A 45 -5.197 -5.541 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.106 -3.639 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.635 -3.789 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.953 -2.890 -0.828 1.00 0.00 H new ATOM 635 N THR A 46 -3.186 -2.143 0.649 1.00 0.00 N ATOM 636 CA THR A 46 -2.950 -1.522 1.946 1.00 0.00 C ATOM 637 C THR A 46 -3.224 -0.024 1.897 1.00 0.00 C ATOM 638 O THR A 46 -2.593 0.709 1.134 1.00 0.00 O ATOM 639 CB THR A 46 -1.504 -1.753 2.424 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.250 -3.156 2.558 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.257 -1.059 3.755 1.00 0.00 C ATOM 0 H THR A 46 -2.804 -1.625 -0.142 1.00 0.00 H new ATOM 0 HA THR A 46 -3.637 -1.991 2.650 1.00 0.00 H new ATOM 0 HB THR A 46 -0.828 -1.331 1.681 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.328 -3.294 2.861 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.229 -1.236 4.073 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.423 0.013 3.643 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.942 -1.455 4.505 1.00 0.00 H new ATOM 649 N CYS A 47 -4.169 0.428 2.715 1.00 0.00 N ATOM 650 CA CYS A 47 -4.528 1.840 2.765 1.00 0.00 C ATOM 651 C CYS A 47 -3.356 2.681 3.264 1.00 0.00 C ATOM 652 O CYS A 47 -3.155 2.833 4.470 1.00 0.00 O ATOM 653 CB CYS A 47 -5.741 2.048 3.673 1.00 0.00 C ATOM 654 SG CYS A 47 -6.739 3.514 3.257 1.00 0.00 S ATOM 0 H CYS A 47 -4.700 -0.164 3.353 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.780 2.161 1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.376 1.163 3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.399 2.135 4.704 1.00 0.00 H new ATOM 659 N LEU A 48 -2.585 3.225 2.328 1.00 0.00 N ATOM 660 CA LEU A 48 -1.433 4.051 2.672 1.00 0.00 C ATOM 661 C LEU A 48 -1.874 5.352 3.336 1.00 0.00 C ATOM 662 O LEU A 48 -1.303 5.772 4.342 1.00 0.00 O ATOM 663 CB LEU A 48 -0.610 4.359 1.419 1.00 0.00 C ATOM 664 CG LEU A 48 -0.347 3.179 0.483 1.00 0.00 C ATOM 665 CD1 LEU A 48 -0.103 3.668 -0.936 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.835 2.359 0.977 1.00 0.00 C ATOM 0 H LEU A 48 -2.737 3.109 1.326 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.816 3.495 3.378 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.122 5.138 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.350 4.771 1.731 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.230 2.540 0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.082 2.815 -1.588 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.979 4.211 -1.289 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.763 4.329 -0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.007 1.524 0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.725 2.988 1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.621 1.977 1.975 1.00 0.00 H new ATOM 678 N GLY A 49 -2.896 5.984 2.767 1.00 0.00 N ATOM 679 CA GLY A 49 -3.398 7.229 3.319 1.00 0.00 C ATOM 680 C GLY A 49 -2.383 8.351 3.235 1.00 0.00 C ATOM 681 O GLY A 49 -1.816 8.761 4.247 1.00 0.00 O ATOM 0 H GLY A 49 -3.385 5.656 1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.303 7.521 2.785 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.678 7.074 4.361 1.00 0.00 H new ATOM 685 N ASN A 50 -2.151 8.848 2.025 1.00 0.00 N ATOM 686 CA ASN A 50 -1.194 9.929 1.813 1.00 0.00 C ATOM 687 C ASN A 50 -1.912 11.264 1.638 1.00 0.00 C ATOM 688 O ASN A 50 -1.524 12.270 2.230 1.00 0.00 O ATOM 689 CB ASN A 50 -0.329 9.638 0.585 1.00 0.00 C ATOM 690 CG ASN A 50 -1.125 9.026 -0.552 1.00 0.00 C ATOM 691 OD1 ASN A 50 -2.150 9.565 -0.968 1.00 0.00 O ATOM 692 ND2 ASN A 50 -0.655 7.892 -1.059 1.00 0.00 N ATOM 0 H ASN A 50 -2.612 8.520 1.176 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.554 9.993 2.693 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.135 10.563 0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.478 8.961 0.865 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.148 7.433 -1.825 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.199 7.480 -0.683 1.00 0.00 H new ATOM 699 N GLY A 51 -2.961 11.264 0.821 1.00 0.00 N ATOM 700 CA GLY A 51 -3.716 12.480 0.584 1.00 0.00 C ATOM 701 C GLY A 51 -5.043 12.491 1.318 1.00 0.00 C ATOM 702 O GLY A 51 -5.122 12.930 2.466 1.00 0.00 O ATOM 0 H GLY A 51 -3.301 10.444 0.319 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -3.123 13.339 0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.895 12.590 -0.486 1.00 0.00 H new ATOM 706 N LYS A 52 -6.088 12.009 0.655 1.00 0.00 N ATOM 707 CA LYS A 52 -7.418 11.965 1.250 1.00 0.00 C ATOM 708 C LYS A 52 -7.904 10.526 1.391 1.00 0.00 C ATOM 709 O LYS A 52 -8.790 10.236 2.194 1.00 0.00 O ATOM 710 CB LYS A 52 -8.407 12.768 0.400 1.00 0.00 C ATOM 711 CG LYS A 52 -8.439 12.344 -1.058 1.00 0.00 C ATOM 712 CD LYS A 52 -9.767 12.692 -1.710 1.00 0.00 C ATOM 713 CE LYS A 52 -9.799 12.267 -3.170 1.00 0.00 C ATOM 714 NZ LYS A 52 -9.696 10.790 -3.320 1.00 0.00 N ATOM 0 H LYS A 52 -6.040 11.643 -0.296 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.359 12.409 2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.406 12.662 0.823 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.147 13.825 0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.628 12.833 -1.598 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.268 11.270 -1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -10.578 12.203 -1.170 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.938 13.766 -1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.724 12.615 -3.629 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.978 12.744 -3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.940 10.522 -4.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.723 10.487 -3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.353 10.327 -2.659 1.00 0.00 H new ATOM 728 N GLY A 53 -7.318 9.629 0.605 1.00 0.00 N ATOM 729 CA GLY A 53 -7.703 8.231 0.659 1.00 0.00 C ATOM 730 C GLY A 53 -7.000 7.394 -0.392 1.00 0.00 C ATOM 731 O GLY A 53 -7.631 6.596 -1.083 1.00 0.00 O ATOM 0 H GLY A 53 -6.583 9.845 -0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.475 7.833 1.648 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.781 8.149 0.523 1.00 0.00 H new ATOM 735 N GLU A 54 -5.689 7.578 -0.512 1.00 0.00 N ATOM 736 CA GLU A 54 -4.900 6.835 -1.488 1.00 0.00 C ATOM 737 C GLU A 54 -4.510 5.465 -0.943 1.00 0.00 C ATOM 738 O GLU A 54 -4.468 5.256 0.270 1.00 0.00 O ATOM 739 CB GLU A 54 -3.644 7.622 -1.867 1.00 0.00 C ATOM 740 CG GLU A 54 -3.018 7.175 -3.177 1.00 0.00 C ATOM 741 CD GLU A 54 -3.973 7.287 -4.349 1.00 0.00 C ATOM 742 OE1 GLU A 54 -4.404 8.418 -4.658 1.00 0.00 O ATOM 743 OE2 GLU A 54 -4.290 6.244 -4.958 1.00 0.00 O ATOM 0 H GLU A 54 -5.151 8.234 0.054 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.512 6.691 -2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.896 8.680 -1.937 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.908 7.521 -1.069 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.132 7.778 -3.376 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.685 6.141 -3.082 1.00 0.00 H new ATOM 750 N PHE A 55 -4.226 4.533 -1.847 1.00 0.00 N ATOM 751 CA PHE A 55 -3.841 3.182 -1.458 1.00 0.00 C ATOM 752 C PHE A 55 -2.944 2.546 -2.516 1.00 0.00 C ATOM 753 O PHE A 55 -2.909 2.987 -3.665 1.00 0.00 O ATOM 754 CB PHE A 55 -5.085 2.317 -1.242 1.00 0.00 C ATOM 755 CG PHE A 55 -6.132 2.497 -2.303 1.00 0.00 C ATOM 756 CD1 PHE A 55 -6.960 3.608 -2.297 1.00 0.00 C ATOM 757 CD2 PHE A 55 -6.290 1.554 -3.306 1.00 0.00 C ATOM 758 CE1 PHE A 55 -7.925 3.777 -3.272 1.00 0.00 C ATOM 759 CE2 PHE A 55 -7.252 1.718 -4.284 1.00 0.00 C ATOM 760 CZ PHE A 55 -8.072 2.830 -4.267 1.00 0.00 C ATOM 0 H PHE A 55 -4.255 4.689 -2.855 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.283 3.245 -0.524 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.788 1.269 -1.210 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.519 2.555 -0.271 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -6.850 4.351 -1.521 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -5.654 0.681 -3.323 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -8.563 4.648 -3.256 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -7.363 0.977 -5.062 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.826 2.958 -5.030 1.00 0.00 H new ATOM 770 N LYS A 56 -2.217 1.507 -2.119 1.00 0.00 N ATOM 771 CA LYS A 56 -1.319 0.808 -3.031 1.00 0.00 C ATOM 772 C LYS A 56 -1.468 -0.703 -2.890 1.00 0.00 C ATOM 773 O LYS A 56 -1.309 -1.254 -1.801 1.00 0.00 O ATOM 774 CB LYS A 56 0.132 1.215 -2.762 1.00 0.00 C ATOM 775 CG LYS A 56 1.144 0.152 -3.152 1.00 0.00 C ATOM 776 CD LYS A 56 2.553 0.719 -3.213 1.00 0.00 C ATOM 777 CE LYS A 56 2.657 1.845 -4.231 1.00 0.00 C ATOM 778 NZ LYS A 56 2.370 3.173 -3.621 1.00 0.00 N ATOM 0 H LYS A 56 -2.232 1.130 -1.171 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.586 1.088 -4.050 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.351 2.132 -3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.246 1.442 -1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.111 -0.665 -2.432 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.877 -0.267 -4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.840 1.089 -2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.255 -0.074 -3.473 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.658 1.853 -4.663 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.959 1.662 -5.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 1.621 3.649 -4.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.057 3.043 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.232 3.755 -3.636 1.00 0.00 H new ATOM 792 N CYS A 57 -1.774 -1.369 -3.999 1.00 0.00 N ATOM 793 CA CYS A 57 -1.945 -2.817 -4.000 1.00 0.00 C ATOM 794 C CYS A 57 -0.805 -3.497 -4.753 1.00 0.00 C ATOM 795 O CYS A 57 -0.213 -2.915 -5.662 1.00 0.00 O ATOM 796 CB CYS A 57 -3.286 -3.193 -4.633 1.00 0.00 C ATOM 797 SG CYS A 57 -4.603 -1.962 -4.372 1.00 0.00 S ATOM 0 H CYS A 57 -1.909 -0.928 -4.909 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.931 -3.161 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.143 -3.335 -5.704 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.612 -4.150 -4.226 1.00 0.00 H new ATOM 802 N ASP A 58 -0.505 -4.733 -4.369 1.00 0.00 N ATOM 803 CA ASP A 58 0.562 -5.494 -5.008 1.00 0.00 C ATOM 804 C ASP A 58 0.285 -6.992 -4.925 1.00 0.00 C ATOM 805 O ASP A 58 -0.330 -7.483 -3.979 1.00 0.00 O ATOM 806 CB ASP A 58 1.908 -5.175 -4.355 1.00 0.00 C ATOM 807 CG ASP A 58 1.897 -5.417 -2.859 1.00 0.00 C ATOM 808 OD1 ASP A 58 2.217 -6.548 -2.439 1.00 0.00 O ATOM 809 OD2 ASP A 58 1.567 -4.475 -2.107 1.00 0.00 O ATOM 0 H ASP A 58 -0.986 -5.229 -3.618 1.00 0.00 H new ATOM 0 HA ASP A 58 0.600 -5.207 -6.059 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.685 -5.787 -4.813 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.165 -4.134 -4.550 1.00 0.00 H new ATOM 814 N PRO A 59 0.749 -7.737 -5.940 1.00 0.00 N ATOM 815 CA PRO A 59 0.563 -9.190 -6.005 1.00 0.00 C ATOM 816 C PRO A 59 1.389 -9.928 -4.958 1.00 0.00 C ATOM 817 O PRO A 59 2.532 -9.561 -4.683 1.00 0.00 O ATOM 818 CB PRO A 59 1.044 -9.546 -7.414 1.00 0.00 C ATOM 819 CG PRO A 59 2.002 -8.463 -7.772 1.00 0.00 C ATOM 820 CD PRO A 59 1.490 -7.219 -7.102 1.00 0.00 C ATOM 0 HA PRO A 59 -0.469 -9.478 -5.806 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.526 -10.523 -7.433 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.212 -9.588 -8.118 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.009 -8.704 -7.431 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.055 -8.331 -8.853 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.305 -6.562 -6.798 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.845 -6.642 -7.765 1.00 0.00 H new ATOM 828 N HIS A 60 0.804 -10.969 -4.375 1.00 0.00 N ATOM 829 CA HIS A 60 1.487 -11.760 -3.358 1.00 0.00 C ATOM 830 C HIS A 60 2.821 -12.284 -3.882 1.00 0.00 C ATOM 831 O HIS A 60 2.973 -12.533 -5.077 1.00 0.00 O ATOM 832 CB HIS A 60 0.607 -12.928 -2.912 1.00 0.00 C ATOM 833 CG HIS A 60 -0.340 -12.576 -1.806 1.00 0.00 C ATOM 834 ND1 HIS A 60 -0.336 -13.209 -0.581 1.00 0.00 N ATOM 835 CD2 HIS A 60 -1.325 -11.649 -1.745 1.00 0.00 C ATOM 836 CE1 HIS A 60 -1.278 -12.688 0.184 1.00 0.00 C ATOM 837 NE2 HIS A 60 -1.892 -11.739 -0.498 1.00 0.00 N ATOM 0 H HIS A 60 -0.142 -11.285 -4.590 1.00 0.00 H new ATOM 0 HA HIS A 60 1.681 -11.114 -2.502 1.00 0.00 H new ATOM 0 HB2 HIS A 60 0.036 -13.289 -3.767 1.00 0.00 H new ATOM 0 HB3 HIS A 60 1.245 -13.749 -2.585 1.00 0.00 H new ATOM 0 HD1 HIS A 60 0.296 -13.962 -0.308 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.611 -10.966 -2.531 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -1.507 -12.988 1.196 1.00 0.00 H new