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 42 MET CE :methyl -157:sc= -1.29 (180deg=-1.33) USER MOD Set 1.2: A 44 SER OG : rot 31:sc= 0.0926 USER MOD Set 1.3: A 60 HIS : no HE2:sc= -0.989 K(o=-2.2,f=-3.8!) USER MOD Set 2.1: A 23 ASN : amide:sc= -5.57! C(o=-6.3!,f=-11!) USER MOD Set 2.2: A 27 TYR OH : rot -127:sc= -0.714! USER MOD Single : A 21 HIS : no HE2:sc= -0.366 K(o=-0.37,f=-1.3) USER MOD Single : A 26 ASN : amide:sc= -0.496 K(o=-0.5,f=-5.6!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc=-0.00295 K(o=-0.003,f=-2.3!) USER MOD Single : A 39 ASN : amide:sc= -1.19 X(o=-1.2,f=-0.78) USER MOD Single : A 41 GLN : amide:sc= -0.125 X(o=-0.12,f=-0.02) USER MOD Single : A 43 MET CE :methyl 156:sc= -0.315 (180deg=-1.1) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -4.37 K(o=-4.4,f=-11!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -137:sc= -0.639 (180deg=-2.96!) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -9.565 10.813 3.965 1.00 0.00 N ATOM 199 CA ARG A 18 -8.585 9.791 4.312 1.00 0.00 C ATOM 200 C ARG A 18 -9.139 8.394 4.048 1.00 0.00 C ATOM 201 O ARG A 18 -8.485 7.566 3.413 1.00 0.00 O ATOM 202 CB ARG A 18 -8.180 9.920 5.782 1.00 0.00 C ATOM 203 CG ARG A 18 -7.555 11.262 6.125 1.00 0.00 C ATOM 204 CD ARG A 18 -6.052 11.253 5.888 1.00 0.00 C ATOM 205 NE ARG A 18 -5.482 12.597 5.945 1.00 0.00 N ATOM 206 CZ ARG A 18 -4.200 12.860 5.719 1.00 0.00 C ATOM 207 NH1 ARG A 18 -3.360 11.879 5.421 1.00 0.00 N ATOM 208 NH2 ARG A 18 -3.755 14.109 5.790 1.00 0.00 N ATOM 0 HA ARG A 18 -7.706 9.940 3.685 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.060 9.768 6.407 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.474 9.127 6.027 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.015 12.044 5.521 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.759 11.504 7.168 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.571 10.623 6.636 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.841 10.810 4.915 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.102 13.375 6.170 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.697 10.918 5.365 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.376 12.085 5.248 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.398 14.867 6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.770 14.310 5.616 1.00 0.00 H new ATOM 222 N TRP A 19 -10.347 8.140 4.538 1.00 0.00 N ATOM 223 CA TRP A 19 -10.989 6.843 4.355 1.00 0.00 C ATOM 224 C TRP A 19 -10.887 6.385 2.904 1.00 0.00 C ATOM 225 O TRP A 19 -11.345 7.074 1.992 1.00 0.00 O ATOM 226 CB TRP A 19 -12.456 6.913 4.779 1.00 0.00 C ATOM 227 CG TRP A 19 -12.686 7.775 5.983 1.00 0.00 C ATOM 228 CD1 TRP A 19 -12.977 9.109 5.992 1.00 0.00 C ATOM 229 CD2 TRP A 19 -12.643 7.363 7.354 1.00 0.00 C ATOM 230 NE1 TRP A 19 -13.117 9.552 7.285 1.00 0.00 N ATOM 231 CE2 TRP A 19 -12.917 8.499 8.139 1.00 0.00 C ATOM 232 CE3 TRP A 19 -12.400 6.145 7.993 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -12.954 8.451 9.530 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -12.437 6.098 9.374 1.00 0.00 C ATOM 235 CH2 TRP A 19 -12.713 7.245 10.130 1.00 0.00 C ATOM 0 H TRP A 19 -10.902 8.815 5.065 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.471 6.117 4.982 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -13.049 7.296 3.948 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.815 5.905 4.989 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -13.082 9.726 5.112 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -13.334 10.509 7.564 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -12.187 5.256 7.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -13.165 9.334 10.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.250 5.162 9.879 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.736 7.176 11.208 1.00 0.00 H new ATOM 246 N CYS A 20 -10.285 5.219 2.696 1.00 0.00 N ATOM 247 CA CYS A 20 -10.123 4.669 1.356 1.00 0.00 C ATOM 248 C CYS A 20 -11.419 4.026 0.872 1.00 0.00 C ATOM 249 O CYS A 20 -12.331 3.771 1.660 1.00 0.00 O ATOM 250 CB CYS A 20 -8.992 3.639 1.338 1.00 0.00 C ATOM 251 SG CYS A 20 -7.339 4.345 1.638 1.00 0.00 S ATOM 0 H CYS A 20 -9.901 4.636 3.440 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.870 5.488 0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.194 2.880 2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.990 3.134 0.372 1.00 0.00 H new ATOM 256 N HIS A 21 -11.495 3.766 -0.430 1.00 0.00 N ATOM 257 CA HIS A 21 -12.679 3.152 -1.020 1.00 0.00 C ATOM 258 C HIS A 21 -12.321 2.399 -2.297 1.00 0.00 C ATOM 259 O HIS A 21 -11.731 2.964 -3.218 1.00 0.00 O ATOM 260 CB HIS A 21 -13.735 4.216 -1.320 1.00 0.00 C ATOM 261 CG HIS A 21 -15.021 3.652 -1.841 1.00 0.00 C ATOM 262 ND1 HIS A 21 -15.784 4.280 -2.802 1.00 0.00 N ATOM 263 CD2 HIS A 21 -15.678 2.510 -1.529 1.00 0.00 C ATOM 264 CE1 HIS A 21 -16.855 3.550 -3.059 1.00 0.00 C ATOM 265 NE2 HIS A 21 -16.814 2.471 -2.299 1.00 0.00 N ATOM 0 H HIS A 21 -10.750 3.971 -1.096 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.085 2.440 -0.302 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -13.938 4.782 -0.411 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -13.334 4.919 -2.050 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -15.557 5.170 -3.246 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -15.367 1.768 -0.809 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -17.631 3.794 -3.769 1.00 0.00 H new ATOM 274 N ASP A 22 -12.680 1.121 -2.345 1.00 0.00 N ATOM 275 CA ASP A 22 -12.397 0.290 -3.510 1.00 0.00 C ATOM 276 C ASP A 22 -13.650 -0.451 -3.966 1.00 0.00 C ATOM 277 O ASP A 22 -13.954 -0.500 -5.157 1.00 0.00 O ATOM 278 CB ASP A 22 -11.285 -0.711 -3.190 1.00 0.00 C ATOM 279 CG ASP A 22 -11.823 -2.016 -2.637 1.00 0.00 C ATOM 280 OD1 ASP A 22 -12.228 -2.881 -3.443 1.00 0.00 O ATOM 281 OD2 ASP A 22 -11.838 -2.174 -1.399 1.00 0.00 O ATOM 0 H ASP A 22 -13.168 0.638 -1.591 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.067 0.941 -4.320 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.710 -0.912 -4.094 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.599 -0.269 -2.468 1.00 0.00 H new ATOM 286 N ASN A 23 -14.372 -1.027 -3.011 1.00 0.00 N ATOM 287 CA ASN A 23 -15.591 -1.767 -3.315 1.00 0.00 C ATOM 288 C ASN A 23 -16.785 -1.180 -2.567 1.00 0.00 C ATOM 289 O ASN A 23 -17.863 -1.010 -3.134 1.00 0.00 O ATOM 290 CB ASN A 23 -15.422 -3.242 -2.950 1.00 0.00 C ATOM 291 CG ASN A 23 -15.636 -3.500 -1.471 1.00 0.00 C ATOM 292 OD1 ASN A 23 -16.732 -3.301 -0.947 1.00 0.00 O ATOM 293 ND2 ASN A 23 -14.586 -3.946 -0.790 1.00 0.00 N ATOM 0 H ASN A 23 -14.134 -0.996 -2.020 1.00 0.00 H new ATOM 0 HA ASN A 23 -15.779 -1.684 -4.386 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -16.129 -3.839 -3.526 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -14.422 -3.571 -3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.670 -4.138 0.208 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.696 -4.097 -1.266 1.00 0.00 H new ATOM 300 N GLY A 24 -16.582 -0.871 -1.290 1.00 0.00 N ATOM 301 CA GLY A 24 -17.649 -0.307 -0.485 1.00 0.00 C ATOM 302 C GLY A 24 -17.486 -0.611 0.991 1.00 0.00 C ATOM 303 O GLY A 24 -18.470 -0.789 1.709 1.00 0.00 O ATOM 0 H GLY A 24 -15.698 -1.001 -0.799 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.676 0.773 -0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.606 -0.699 -0.830 1.00 0.00 H new ATOM 307 N VAL A 25 -16.238 -0.674 1.446 1.00 0.00 N ATOM 308 CA VAL A 25 -15.949 -0.960 2.846 1.00 0.00 C ATOM 309 C VAL A 25 -15.012 0.086 3.439 1.00 0.00 C ATOM 310 O VAL A 25 -14.183 0.662 2.735 1.00 0.00 O ATOM 311 CB VAL A 25 -15.316 -2.354 3.015 1.00 0.00 C ATOM 312 CG1 VAL A 25 -15.078 -2.658 4.486 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.197 -3.419 2.378 1.00 0.00 C ATOM 0 H VAL A 25 -15.412 -0.531 0.865 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.901 -0.934 3.377 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.352 -2.360 2.507 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.630 -3.647 4.585 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.405 -1.911 4.908 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -16.028 -2.634 5.021 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.735 -4.398 2.506 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.177 -3.414 2.856 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.311 -3.208 1.315 1.00 0.00 H new ATOM 323 N ASN A 26 -15.149 0.328 4.738 1.00 0.00 N ATOM 324 CA ASN A 26 -14.314 1.306 5.427 1.00 0.00 C ATOM 325 C ASN A 26 -12.932 0.731 5.720 1.00 0.00 C ATOM 326 O ASN A 26 -12.803 -0.278 6.415 1.00 0.00 O ATOM 327 CB ASN A 26 -14.982 1.750 6.730 1.00 0.00 C ATOM 328 CG ASN A 26 -14.276 2.932 7.367 1.00 0.00 C ATOM 329 OD1 ASN A 26 -13.223 3.366 6.900 1.00 0.00 O ATOM 330 ND2 ASN A 26 -14.855 3.458 8.440 1.00 0.00 N ATOM 0 H ASN A 26 -15.831 -0.140 5.336 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.197 2.171 4.774 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -16.021 2.014 6.531 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.994 0.916 7.432 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -14.427 4.254 8.912 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.728 3.066 8.792 1.00 0.00 H new ATOM 337 N TYR A 27 -11.902 1.378 5.187 1.00 0.00 N ATOM 338 CA TYR A 27 -10.530 0.931 5.390 1.00 0.00 C ATOM 339 C TYR A 27 -9.720 1.981 6.144 1.00 0.00 C ATOM 340 O TYR A 27 -9.266 2.967 5.565 1.00 0.00 O ATOM 341 CB TYR A 27 -9.866 0.628 4.045 1.00 0.00 C ATOM 342 CG TYR A 27 -10.674 -0.300 3.166 1.00 0.00 C ATOM 343 CD1 TYR A 27 -11.126 -1.523 3.644 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.986 0.049 1.858 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.864 -2.374 2.843 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.725 -0.795 1.051 1.00 0.00 C ATOM 347 CZ TYR A 27 -12.161 -2.005 1.548 1.00 0.00 C ATOM 348 OH TYR A 27 -12.897 -2.849 0.748 1.00 0.00 O ATOM 0 H TYR A 27 -11.992 2.215 4.610 1.00 0.00 H new ATOM 0 HA TYR A 27 -10.557 0.020 5.989 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.698 1.564 3.513 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.887 0.184 4.225 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.897 -1.814 4.659 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.645 0.996 1.465 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.206 -3.323 3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.960 -0.508 0.037 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.417 -3.005 -0.092 1.00 0.00 H new ATOM 358 N LYS A 28 -9.543 1.760 7.443 1.00 0.00 N ATOM 359 CA LYS A 28 -8.787 2.685 8.280 1.00 0.00 C ATOM 360 C LYS A 28 -7.340 2.786 7.808 1.00 0.00 C ATOM 361 O LYS A 28 -6.758 1.805 7.343 1.00 0.00 O ATOM 362 CB LYS A 28 -8.827 2.232 9.741 1.00 0.00 C ATOM 363 CG LYS A 28 -10.090 2.651 10.473 1.00 0.00 C ATOM 364 CD LYS A 28 -9.990 2.371 11.963 1.00 0.00 C ATOM 365 CE LYS A 28 -10.834 3.345 12.771 1.00 0.00 C ATOM 366 NZ LYS A 28 -10.411 3.393 14.198 1.00 0.00 N ATOM 0 H LYS A 28 -9.913 0.949 7.939 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.248 3.670 8.198 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.739 1.146 9.779 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.962 2.641 10.263 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.269 3.714 10.313 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.946 2.118 10.058 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.316 1.351 12.165 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.949 2.441 12.278 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.756 4.341 12.335 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.882 3.052 12.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.010 4.068 14.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.509 2.448 14.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.418 3.697 14.256 1.00 0.00 H new ATOM 380 N ILE A 29 -6.764 3.977 7.932 1.00 0.00 N ATOM 381 CA ILE A 29 -5.384 4.205 7.521 1.00 0.00 C ATOM 382 C ILE A 29 -4.482 3.058 7.963 1.00 0.00 C ATOM 383 O ILE A 29 -4.243 2.868 9.155 1.00 0.00 O ATOM 384 CB ILE A 29 -4.836 5.525 8.094 1.00 0.00 C ATOM 385 CG1 ILE A 29 -5.690 6.705 7.623 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.384 5.718 7.685 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.718 6.867 6.119 1.00 0.00 C ATOM 0 H ILE A 29 -7.232 4.799 8.314 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.385 4.264 6.433 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.883 5.479 9.182 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.709 6.573 7.985 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.308 7.622 8.072 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.011 6.655 8.098 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.786 4.890 8.066 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.313 5.747 6.598 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.341 7.722 5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.705 7.031 5.752 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.128 5.966 5.664 1.00 0.00 H new ATOM 399 N GLY A 30 -3.983 2.297 6.994 1.00 0.00 N ATOM 400 CA GLY A 30 -3.111 1.179 7.304 1.00 0.00 C ATOM 401 C GLY A 30 -3.765 -0.160 7.030 1.00 0.00 C ATOM 402 O GLY A 30 -3.110 -1.097 6.575 1.00 0.00 O ATOM 0 H GLY A 30 -4.167 2.435 6.000 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.197 1.261 6.715 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.820 1.230 8.353 1.00 0.00 H new ATOM 406 N GLU A 31 -5.062 -0.251 7.309 1.00 0.00 N ATOM 407 CA GLU A 31 -5.804 -1.487 7.092 1.00 0.00 C ATOM 408 C GLU A 31 -5.533 -2.047 5.698 1.00 0.00 C ATOM 409 O GLU A 31 -4.899 -1.396 4.867 1.00 0.00 O ATOM 410 CB GLU A 31 -7.304 -1.246 7.273 1.00 0.00 C ATOM 411 CG GLU A 31 -7.761 -1.317 8.721 1.00 0.00 C ATOM 412 CD GLU A 31 -7.927 -2.742 9.211 1.00 0.00 C ATOM 413 OE1 GLU A 31 -8.776 -3.468 8.652 1.00 0.00 O ATOM 414 OE2 GLU A 31 -7.207 -3.132 10.154 1.00 0.00 O ATOM 0 H GLU A 31 -5.620 0.516 7.685 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.468 -2.216 7.830 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.558 -0.266 6.868 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.855 -1.984 6.690 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.037 -0.802 9.352 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.708 -0.788 8.825 1.00 0.00 H new ATOM 421 N LYS A 32 -6.018 -3.259 5.449 1.00 0.00 N ATOM 422 CA LYS A 32 -5.830 -3.908 4.157 1.00 0.00 C ATOM 423 C LYS A 32 -7.023 -4.795 3.815 1.00 0.00 C ATOM 424 O LYS A 32 -7.755 -5.235 4.701 1.00 0.00 O ATOM 425 CB LYS A 32 -4.547 -4.742 4.164 1.00 0.00 C ATOM 426 CG LYS A 32 -3.312 -3.955 4.567 1.00 0.00 C ATOM 427 CD LYS A 32 -3.086 -4.001 6.069 1.00 0.00 C ATOM 428 CE LYS A 32 -1.622 -3.786 6.419 1.00 0.00 C ATOM 429 NZ LYS A 32 -0.867 -5.069 6.460 1.00 0.00 N ATOM 0 H LYS A 32 -6.544 -3.812 6.126 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.747 -3.131 3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.673 -5.581 4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.391 -5.162 3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.439 -4.359 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.419 -2.919 4.246 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.693 -3.236 6.553 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.417 -4.964 6.458 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.167 -3.120 5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.549 -3.291 7.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.127 -4.880 6.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.285 -5.695 7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.915 -5.530 5.529 1.00 0.00 H new ATOM 443 N TRP A 33 -7.212 -5.053 2.526 1.00 0.00 N ATOM 444 CA TRP A 33 -8.316 -5.889 2.068 1.00 0.00 C ATOM 445 C TRP A 33 -7.903 -6.721 0.859 1.00 0.00 C ATOM 446 O TRP A 33 -6.824 -6.526 0.298 1.00 0.00 O ATOM 447 CB TRP A 33 -9.526 -5.022 1.717 1.00 0.00 C ATOM 448 CG TRP A 33 -9.285 -4.106 0.555 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.470 -4.394 -0.767 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.812 -2.756 0.612 1.00 0.00 C ATOM 451 NE1 TRP A 33 -9.141 -3.303 -1.536 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.735 -2.285 -0.713 1.00 0.00 C ATOM 453 CE3 TRP A 33 -8.449 -1.898 1.654 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -8.308 -0.997 -1.021 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -8.025 -0.620 1.346 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.958 -0.178 0.018 1.00 0.00 C ATOM 0 H TRP A 33 -6.616 -4.696 1.780 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.586 -6.568 2.877 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.374 -5.669 1.491 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.802 -4.427 2.588 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.823 -5.339 -1.152 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.191 -3.258 -2.554 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.499 -2.228 2.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.255 -0.656 -2.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.740 0.051 2.143 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.624 0.828 -0.189 1.00 0.00 H new ATOM 467 N ASP A 34 -8.767 -7.648 0.462 1.00 0.00 N ATOM 468 CA ASP A 34 -8.492 -8.510 -0.682 1.00 0.00 C ATOM 469 C ASP A 34 -9.312 -8.080 -1.895 1.00 0.00 C ATOM 470 O ASP A 34 -10.436 -7.599 -1.758 1.00 0.00 O ATOM 471 CB ASP A 34 -8.798 -9.968 -0.335 1.00 0.00 C ATOM 472 CG ASP A 34 -8.013 -10.453 0.868 1.00 0.00 C ATOM 473 OD1 ASP A 34 -6.869 -9.990 1.055 1.00 0.00 O ATOM 474 OD2 ASP A 34 -8.544 -11.296 1.621 1.00 0.00 O ATOM 0 H ASP A 34 -9.664 -7.822 0.915 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.434 -8.418 -0.929 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.864 -10.075 -0.137 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.568 -10.599 -1.194 1.00 0.00 H new ATOM 479 N ARG A 35 -8.740 -8.256 -3.082 1.00 0.00 N ATOM 480 CA ARG A 35 -9.416 -7.885 -4.319 1.00 0.00 C ATOM 481 C ARG A 35 -9.017 -8.817 -5.458 1.00 0.00 C ATOM 482 O ARG A 35 -8.269 -9.774 -5.257 1.00 0.00 O ATOM 483 CB ARG A 35 -9.087 -6.438 -4.690 1.00 0.00 C ATOM 484 CG ARG A 35 -7.694 -6.260 -5.272 1.00 0.00 C ATOM 485 CD ARG A 35 -7.382 -4.795 -5.533 1.00 0.00 C ATOM 486 NE ARG A 35 -7.822 -4.370 -6.860 1.00 0.00 N ATOM 487 CZ ARG A 35 -9.057 -3.963 -7.129 1.00 0.00 C ATOM 488 NH1 ARG A 35 -9.970 -3.925 -6.169 1.00 0.00 N ATOM 489 NH2 ARG A 35 -9.380 -3.591 -8.361 1.00 0.00 N ATOM 0 H ARG A 35 -7.810 -8.653 -3.213 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.490 -7.977 -4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.821 -6.081 -5.412 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.183 -5.813 -3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.956 -6.673 -4.585 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.613 -6.822 -6.203 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.868 -4.180 -4.776 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.309 -4.630 -5.437 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.143 -4.387 -7.621 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.725 -4.209 -5.220 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.918 -3.612 -6.379 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.680 -3.618 -9.102 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.329 -3.278 -8.567 1.00 0.00 H new ATOM 503 N GLN A 36 -9.520 -8.532 -6.655 1.00 0.00 N ATOM 504 CA GLN A 36 -9.217 -9.346 -7.826 1.00 0.00 C ATOM 505 C GLN A 36 -7.899 -8.914 -8.462 1.00 0.00 C ATOM 506 O GLN A 36 -7.537 -7.739 -8.426 1.00 0.00 O ATOM 507 CB GLN A 36 -10.348 -9.246 -8.850 1.00 0.00 C ATOM 508 CG GLN A 36 -10.110 -10.075 -10.102 1.00 0.00 C ATOM 509 CD GLN A 36 -10.556 -11.515 -9.942 1.00 0.00 C ATOM 510 OE1 GLN A 36 -10.285 -12.151 -8.922 1.00 0.00 O ATOM 511 NE2 GLN A 36 -11.243 -12.038 -10.950 1.00 0.00 N ATOM 0 H GLN A 36 -10.140 -7.743 -6.839 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.121 -10.382 -7.502 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.279 -9.567 -8.383 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.478 -8.202 -9.135 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.644 -9.624 -10.939 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -9.049 -10.053 -10.352 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.445 -11.475 -11.776 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -11.569 -13.003 -10.899 1.00 0.00 H new ATOM 520 N GLY A 37 -7.186 -9.874 -9.043 1.00 0.00 N ATOM 521 CA GLY A 37 -5.916 -9.573 -9.678 1.00 0.00 C ATOM 522 C GLY A 37 -5.846 -10.084 -11.104 1.00 0.00 C ATOM 523 O GLY A 37 -6.872 -10.239 -11.765 1.00 0.00 O ATOM 0 H GLY A 37 -7.465 -10.854 -9.085 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.757 -8.495 -9.673 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.108 -10.017 -9.096 1.00 0.00 H new ATOM 527 N GLU A 38 -4.631 -10.345 -11.578 1.00 0.00 N ATOM 528 CA GLU A 38 -4.432 -10.839 -12.935 1.00 0.00 C ATOM 529 C GLU A 38 -4.339 -12.362 -12.952 1.00 0.00 C ATOM 530 O GLU A 38 -3.691 -12.965 -12.097 1.00 0.00 O ATOM 531 CB GLU A 38 -3.164 -10.234 -13.541 1.00 0.00 C ATOM 532 CG GLU A 38 -3.326 -8.785 -13.968 1.00 0.00 C ATOM 533 CD GLU A 38 -3.176 -7.815 -12.812 1.00 0.00 C ATOM 534 OE1 GLU A 38 -2.153 -7.894 -12.100 1.00 0.00 O ATOM 535 OE2 GLU A 38 -4.081 -6.977 -12.620 1.00 0.00 O ATOM 0 H GLU A 38 -3.771 -10.223 -11.043 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.292 -10.538 -13.533 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.356 -10.301 -12.813 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.865 -10.828 -14.405 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.585 -8.551 -14.732 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.307 -8.652 -14.424 1.00 0.00 H new ATOM 542 N ASN A 39 -4.994 -12.979 -13.931 1.00 0.00 N ATOM 543 CA ASN A 39 -4.987 -14.431 -14.059 1.00 0.00 C ATOM 544 C ASN A 39 -5.756 -15.082 -12.913 1.00 0.00 C ATOM 545 O ASN A 39 -5.336 -16.104 -12.371 1.00 0.00 O ATOM 546 CB ASN A 39 -3.549 -14.955 -14.085 1.00 0.00 C ATOM 547 CG ASN A 39 -2.610 -14.029 -14.834 1.00 0.00 C ATOM 548 OD1 ASN A 39 -2.598 -14.002 -16.065 1.00 0.00 O ATOM 549 ND2 ASN A 39 -1.818 -13.264 -14.092 1.00 0.00 N ATOM 0 H ASN A 39 -5.536 -12.495 -14.647 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.478 -14.690 -14.997 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.192 -15.080 -13.063 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.532 -15.940 -14.552 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.165 -12.620 -14.540 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.862 -13.320 -13.074 1.00 0.00 H new ATOM 556 N GLY A 40 -6.886 -14.482 -12.550 1.00 0.00 N ATOM 557 CA GLY A 40 -7.696 -15.017 -11.471 1.00 0.00 C ATOM 558 C GLY A 40 -6.944 -15.077 -10.156 1.00 0.00 C ATOM 559 O GLY A 40 -7.031 -16.066 -9.429 1.00 0.00 O ATOM 0 H GLY A 40 -7.255 -13.636 -12.984 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.586 -14.400 -11.349 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.036 -16.018 -11.738 1.00 0.00 H new ATOM 563 N GLN A 41 -6.203 -14.017 -9.851 1.00 0.00 N ATOM 564 CA GLN A 41 -5.431 -13.955 -8.616 1.00 0.00 C ATOM 565 C GLN A 41 -5.998 -12.899 -7.672 1.00 0.00 C ATOM 566 O GLN A 41 -6.908 -12.153 -8.034 1.00 0.00 O ATOM 567 CB GLN A 41 -3.964 -13.647 -8.921 1.00 0.00 C ATOM 568 CG GLN A 41 -3.172 -14.860 -9.381 1.00 0.00 C ATOM 569 CD GLN A 41 -1.698 -14.758 -9.042 1.00 0.00 C ATOM 570 OE1 GLN A 41 -0.840 -14.827 -9.922 1.00 0.00 O ATOM 571 NE2 GLN A 41 -1.395 -14.591 -7.760 1.00 0.00 N ATOM 0 H GLN A 41 -6.121 -13.190 -10.442 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.497 -14.927 -8.127 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.915 -12.878 -9.692 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.495 -13.234 -8.028 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.586 -15.756 -8.919 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.286 -14.976 -10.459 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.138 -14.539 -7.063 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.419 -14.515 -7.472 1.00 0.00 H new ATOM 580 N MET A 42 -5.456 -12.843 -6.460 1.00 0.00 N ATOM 581 CA MET A 42 -5.908 -11.877 -5.465 1.00 0.00 C ATOM 582 C MET A 42 -4.794 -10.895 -5.115 1.00 0.00 C ATOM 583 O MET A 42 -3.633 -11.281 -4.984 1.00 0.00 O ATOM 584 CB MET A 42 -6.382 -12.599 -4.202 1.00 0.00 C ATOM 585 CG MET A 42 -5.263 -13.293 -3.442 1.00 0.00 C ATOM 586 SD MET A 42 -5.778 -13.855 -1.808 1.00 0.00 S ATOM 587 CE MET A 42 -6.019 -12.290 -0.972 1.00 0.00 C ATOM 0 H MET A 42 -4.704 -13.455 -6.143 1.00 0.00 H new ATOM 0 HA MET A 42 -6.741 -11.317 -5.890 1.00 0.00 H new ATOM 0 HB2 MET A 42 -6.866 -11.879 -3.542 1.00 0.00 H new ATOM 0 HB3 MET A 42 -7.136 -13.337 -4.477 1.00 0.00 H new ATOM 0 HG2 MET A 42 -4.911 -14.147 -4.021 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.421 -12.609 -3.338 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.935 -12.436 0.105 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.260 -11.581 -1.302 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.009 -11.899 -1.209 1.00 0.00 H new ATOM 597 N MET A 43 -5.156 -9.625 -4.967 1.00 0.00 N ATOM 598 CA MET A 43 -4.187 -8.589 -4.632 1.00 0.00 C ATOM 599 C MET A 43 -4.536 -7.927 -3.302 1.00 0.00 C ATOM 600 O MET A 43 -5.705 -7.668 -3.015 1.00 0.00 O ATOM 601 CB MET A 43 -4.131 -7.535 -5.740 1.00 0.00 C ATOM 602 CG MET A 43 -3.810 -8.111 -7.109 1.00 0.00 C ATOM 603 SD MET A 43 -3.387 -6.839 -8.316 1.00 0.00 S ATOM 604 CE MET A 43 -1.909 -6.148 -7.575 1.00 0.00 C ATOM 0 H MET A 43 -6.113 -9.289 -5.074 1.00 0.00 H new ATOM 0 HA MET A 43 -3.208 -9.059 -4.538 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.090 -7.018 -5.788 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.379 -6.789 -5.483 1.00 0.00 H new ATOM 0 HG2 MET A 43 -2.980 -8.811 -7.019 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.668 -8.678 -7.470 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.300 -5.679 -8.348 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.189 -5.402 -6.832 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.338 -6.942 -7.094 1.00 0.00 H new ATOM 614 N SER A 44 -3.516 -7.656 -2.495 1.00 0.00 N ATOM 615 CA SER A 44 -3.716 -7.029 -1.194 1.00 0.00 C ATOM 616 C SER A 44 -3.453 -5.528 -1.269 1.00 0.00 C ATOM 617 O SER A 44 -2.357 -5.095 -1.627 1.00 0.00 O ATOM 618 CB SER A 44 -2.800 -7.668 -0.149 1.00 0.00 C ATOM 619 OG SER A 44 -1.465 -7.742 -0.619 1.00 0.00 O ATOM 0 H SER A 44 -2.542 -7.861 -2.719 1.00 0.00 H new ATOM 0 HA SER A 44 -4.754 -7.184 -0.899 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.833 -7.087 0.772 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.160 -8.668 0.092 1.00 0.00 H new ATOM 0 HG SER A 44 -1.289 -6.990 -1.223 1.00 0.00 H new ATOM 625 N CYS A 45 -4.465 -4.738 -0.928 1.00 0.00 N ATOM 626 CA CYS A 45 -4.346 -3.285 -0.956 1.00 0.00 C ATOM 627 C CYS A 45 -4.194 -2.724 0.455 1.00 0.00 C ATOM 628 O CYS A 45 -4.881 -3.153 1.383 1.00 0.00 O ATOM 629 CB CYS A 45 -5.569 -2.665 -1.635 1.00 0.00 C ATOM 630 SG CYS A 45 -5.805 -3.188 -3.364 1.00 0.00 S ATOM 0 H CYS A 45 -5.378 -5.080 -0.629 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.454 -3.030 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.460 -2.925 -1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.477 -1.579 -1.604 1.00 0.00 H new ATOM 635 N THR A 46 -3.290 -1.762 0.610 1.00 0.00 N ATOM 636 CA THR A 46 -3.047 -1.143 1.907 1.00 0.00 C ATOM 637 C THR A 46 -3.408 0.338 1.885 1.00 0.00 C ATOM 638 O THR A 46 -2.834 1.116 1.122 1.00 0.00 O ATOM 639 CB THR A 46 -1.576 -1.295 2.335 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.244 -2.682 2.465 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.319 -0.581 3.654 1.00 0.00 C ATOM 0 H THR A 46 -2.714 -1.394 -0.147 1.00 0.00 H new ATOM 0 HA THR A 46 -3.682 -1.658 2.628 1.00 0.00 H new ATOM 0 HB THR A 46 -0.949 -0.842 1.567 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.306 -2.770 2.736 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.273 -0.703 3.936 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.544 0.480 3.543 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.955 -1.008 4.429 1.00 0.00 H new ATOM 649 N CYS A 47 -4.362 0.722 2.726 1.00 0.00 N ATOM 650 CA CYS A 47 -4.799 2.111 2.804 1.00 0.00 C ATOM 651 C CYS A 47 -3.653 3.019 3.241 1.00 0.00 C ATOM 652 O CYS A 47 -3.417 3.208 4.435 1.00 0.00 O ATOM 653 CB CYS A 47 -5.971 2.244 3.780 1.00 0.00 C ATOM 654 SG CYS A 47 -6.910 3.795 3.606 1.00 0.00 S ATOM 0 H CYS A 47 -4.848 0.091 3.363 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.124 2.420 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.649 1.403 3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.591 2.174 4.799 1.00 0.00 H new ATOM 659 N LEU A 48 -2.945 3.578 2.267 1.00 0.00 N ATOM 660 CA LEU A 48 -1.823 4.467 2.550 1.00 0.00 C ATOM 661 C LEU A 48 -2.312 5.804 3.096 1.00 0.00 C ATOM 662 O LEU A 48 -1.772 6.324 4.071 1.00 0.00 O ATOM 663 CB LEU A 48 -0.994 4.692 1.285 1.00 0.00 C ATOM 664 CG LEU A 48 -0.675 3.445 0.460 1.00 0.00 C ATOM 665 CD1 LEU A 48 -0.188 3.832 -0.928 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.360 2.585 1.170 1.00 0.00 C ATOM 0 H LEU A 48 -3.127 3.432 1.274 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.198 3.993 3.307 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.526 5.399 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.054 5.165 1.570 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.590 2.862 0.352 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.034 2.931 -1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.962 4.405 -1.439 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.714 4.438 -0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.574 1.702 0.568 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.276 3.159 1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.028 2.277 2.141 1.00 0.00 H new ATOM 678 N GLY A 49 -3.342 6.356 2.460 1.00 0.00 N ATOM 679 CA GLY A 49 -3.888 7.628 2.898 1.00 0.00 C ATOM 680 C GLY A 49 -2.940 8.783 2.648 1.00 0.00 C ATOM 681 O GLY A 49 -2.197 9.189 3.541 1.00 0.00 O ATOM 0 H GLY A 49 -3.807 5.945 1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.828 7.815 2.378 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.117 7.574 3.962 1.00 0.00 H new ATOM 685 N ASN A 50 -2.964 9.314 1.430 1.00 0.00 N ATOM 686 CA ASN A 50 -2.097 10.429 1.064 1.00 0.00 C ATOM 687 C ASN A 50 -2.918 11.617 0.573 1.00 0.00 C ATOM 688 O ASN A 50 -2.984 11.886 -0.626 1.00 0.00 O ATOM 689 CB ASN A 50 -1.105 9.998 -0.018 1.00 0.00 C ATOM 690 CG ASN A 50 -1.788 9.329 -1.195 1.00 0.00 C ATOM 691 OD1 ASN A 50 -3.002 9.442 -1.369 1.00 0.00 O ATOM 692 ND2 ASN A 50 -1.009 8.628 -2.011 1.00 0.00 N ATOM 0 H ASN A 50 -3.574 8.990 0.679 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.544 10.734 1.953 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.553 10.870 -0.369 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.376 9.312 0.414 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.412 8.156 -2.821 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.008 8.562 -1.828 1.00 0.00 H new ATOM 699 N GLY A 51 -3.541 12.327 1.509 1.00 0.00 N ATOM 700 CA GLY A 51 -4.348 13.479 1.152 1.00 0.00 C ATOM 701 C GLY A 51 -5.821 13.140 1.033 1.00 0.00 C ATOM 702 O GLY A 51 -6.655 13.702 1.743 1.00 0.00 O ATOM 0 H GLY A 51 -3.501 12.125 2.508 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.217 14.258 1.903 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.994 13.887 0.205 1.00 0.00 H new ATOM 706 N LYS A 52 -6.143 12.218 0.132 1.00 0.00 N ATOM 707 CA LYS A 52 -7.525 11.805 -0.080 1.00 0.00 C ATOM 708 C LYS A 52 -7.738 10.364 0.375 1.00 0.00 C ATOM 709 O LYS A 52 -8.596 10.087 1.212 1.00 0.00 O ATOM 710 CB LYS A 52 -7.901 11.945 -1.557 1.00 0.00 C ATOM 711 CG LYS A 52 -6.990 11.169 -2.493 1.00 0.00 C ATOM 712 CD LYS A 52 -7.073 11.696 -3.915 1.00 0.00 C ATOM 713 CE LYS A 52 -5.984 11.101 -4.795 1.00 0.00 C ATOM 714 NZ LYS A 52 -6.225 9.659 -5.077 1.00 0.00 N ATOM 0 H LYS A 52 -5.465 11.742 -0.463 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.167 12.455 0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -8.927 11.603 -1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.876 13.000 -1.831 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.961 11.235 -2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.265 10.114 -2.478 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.051 11.460 -4.335 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.983 12.782 -3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.935 11.652 -5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.017 11.219 -4.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.461 9.291 -5.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.246 9.129 -4.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -7.136 9.549 -5.567 1.00 0.00 H new ATOM 728 N GLY A 53 -6.949 9.450 -0.182 1.00 0.00 N ATOM 729 CA GLY A 53 -7.066 8.050 0.181 1.00 0.00 C ATOM 730 C GLY A 53 -6.517 7.126 -0.889 1.00 0.00 C ATOM 731 O GLY A 53 -7.271 6.586 -1.697 1.00 0.00 O ATOM 0 H GLY A 53 -6.231 9.654 -0.878 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.534 7.875 1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.114 7.811 0.361 1.00 0.00 H new ATOM 735 N GLU A 54 -5.200 6.946 -0.894 1.00 0.00 N ATOM 736 CA GLU A 54 -4.551 6.084 -1.875 1.00 0.00 C ATOM 737 C GLU A 54 -4.104 4.772 -1.235 1.00 0.00 C ATOM 738 O GLU A 54 -3.651 4.750 -0.090 1.00 0.00 O ATOM 739 CB GLU A 54 -3.348 6.796 -2.497 1.00 0.00 C ATOM 740 CG GLU A 54 -2.701 6.019 -3.631 1.00 0.00 C ATOM 741 CD GLU A 54 -3.379 6.261 -4.966 1.00 0.00 C ATOM 742 OE1 GLU A 54 -4.552 6.690 -4.965 1.00 0.00 O ATOM 743 OE2 GLU A 54 -2.738 6.021 -6.010 1.00 0.00 O ATOM 0 H GLU A 54 -4.562 7.385 -0.230 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.275 5.859 -2.658 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.666 7.770 -2.870 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.604 6.979 -1.722 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.650 6.299 -3.705 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.731 4.954 -3.400 1.00 0.00 H new ATOM 750 N PHE A 55 -4.236 3.681 -1.981 1.00 0.00 N ATOM 751 CA PHE A 55 -3.848 2.365 -1.487 1.00 0.00 C ATOM 752 C PHE A 55 -2.838 1.709 -2.424 1.00 0.00 C ATOM 753 O PHE A 55 -2.980 1.764 -3.646 1.00 0.00 O ATOM 754 CB PHE A 55 -5.080 1.469 -1.338 1.00 0.00 C ATOM 755 CG PHE A 55 -6.081 1.638 -2.445 1.00 0.00 C ATOM 756 CD1 PHE A 55 -5.853 1.084 -3.694 1.00 0.00 C ATOM 757 CD2 PHE A 55 -7.251 2.351 -2.235 1.00 0.00 C ATOM 758 CE1 PHE A 55 -6.773 1.238 -4.714 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.175 2.508 -3.251 1.00 0.00 C ATOM 760 CZ PHE A 55 -7.936 1.950 -4.492 1.00 0.00 C ATOM 0 H PHE A 55 -4.609 3.682 -2.930 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.381 2.494 -0.511 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.760 0.428 -1.304 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.564 1.685 -0.385 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.946 0.525 -3.873 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.443 2.789 -1.267 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.583 0.802 -5.684 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -9.083 3.066 -3.075 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.657 2.070 -5.287 1.00 0.00 H new ATOM 770 N LYS A 56 -1.817 1.088 -1.843 1.00 0.00 N ATOM 771 CA LYS A 56 -0.783 0.420 -2.623 1.00 0.00 C ATOM 772 C LYS A 56 -1.048 -1.080 -2.707 1.00 0.00 C ATOM 773 O LYS A 56 -0.714 -1.832 -1.790 1.00 0.00 O ATOM 774 CB LYS A 56 0.594 0.672 -2.005 1.00 0.00 C ATOM 775 CG LYS A 56 1.748 0.378 -2.949 1.00 0.00 C ATOM 776 CD LYS A 56 2.969 1.218 -2.615 1.00 0.00 C ATOM 777 CE LYS A 56 3.624 0.760 -1.321 1.00 0.00 C ATOM 778 NZ LYS A 56 2.986 1.380 -0.126 1.00 0.00 N ATOM 0 H LYS A 56 -1.684 1.034 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.802 0.831 -3.632 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.654 1.712 -1.684 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.700 0.056 -1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.006 -0.679 -2.892 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.439 0.575 -3.975 1.00 0.00 H new ATOM 0 HD2 LYS A 56 3.689 1.155 -3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.679 2.265 -2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.559 -0.325 -1.245 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.684 1.015 -1.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.723 1.683 0.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.425 2.205 -0.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.365 0.685 0.335 1.00 0.00 H new ATOM 792 N CYS A 57 -1.648 -1.510 -3.811 1.00 0.00 N ATOM 793 CA CYS A 57 -1.957 -2.920 -4.015 1.00 0.00 C ATOM 794 C CYS A 57 -0.751 -3.665 -4.581 1.00 0.00 C ATOM 795 O CYS A 57 -0.080 -3.179 -5.492 1.00 0.00 O ATOM 796 CB CYS A 57 -3.152 -3.071 -4.958 1.00 0.00 C ATOM 797 SG CYS A 57 -4.588 -2.044 -4.509 1.00 0.00 S ATOM 0 H CYS A 57 -1.930 -0.901 -4.579 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.209 -3.354 -3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.838 -2.815 -5.970 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.458 -4.117 -4.975 1.00 0.00 H new ATOM 802 N ASP A 58 -0.482 -4.846 -4.036 1.00 0.00 N ATOM 803 CA ASP A 58 0.641 -5.658 -4.487 1.00 0.00 C ATOM 804 C ASP A 58 0.349 -7.143 -4.294 1.00 0.00 C ATOM 805 O ASP A 58 -0.477 -7.537 -3.472 1.00 0.00 O ATOM 806 CB ASP A 58 1.913 -5.274 -3.729 1.00 0.00 C ATOM 807 CG ASP A 58 2.557 -4.016 -4.279 1.00 0.00 C ATOM 808 OD1 ASP A 58 3.333 -4.123 -5.251 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.283 -2.925 -3.737 1.00 0.00 O ATOM 0 H ASP A 58 -1.027 -5.262 -3.281 1.00 0.00 H new ATOM 0 HA ASP A 58 0.790 -5.470 -5.550 1.00 0.00 H new ATOM 0 HB2 ASP A 58 1.674 -5.126 -2.676 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.626 -6.097 -3.782 1.00 0.00 H new ATOM 814 N PRO A 59 1.043 -7.988 -5.072 1.00 0.00 N ATOM 815 CA PRO A 59 0.875 -9.443 -5.006 1.00 0.00 C ATOM 816 C PRO A 59 1.421 -10.032 -3.710 1.00 0.00 C ATOM 817 O PRO A 59 2.582 -9.815 -3.359 1.00 0.00 O ATOM 818 CB PRO A 59 1.681 -9.948 -6.205 1.00 0.00 C ATOM 819 CG PRO A 59 2.701 -8.889 -6.449 1.00 0.00 C ATOM 820 CD PRO A 59 2.045 -7.589 -6.074 1.00 0.00 C ATOM 0 HA PRO A 59 -0.175 -9.733 -5.029 1.00 0.00 H new ATOM 0 HB2 PRO A 59 2.151 -10.908 -5.990 1.00 0.00 H new ATOM 0 HB3 PRO A 59 1.044 -10.093 -7.078 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.595 -9.062 -5.850 1.00 0.00 H new ATOM 0 HG3 PRO A 59 3.014 -8.881 -7.493 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.764 -6.880 -5.663 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.582 -7.109 -6.936 1.00 0.00 H new ATOM 828 N HIS A 60 0.579 -10.778 -3.003 1.00 0.00 N ATOM 829 CA HIS A 60 0.979 -11.399 -1.745 1.00 0.00 C ATOM 830 C HIS A 60 2.407 -11.928 -1.831 1.00 0.00 C ATOM 831 O HIS A 60 2.863 -12.341 -2.896 1.00 0.00 O ATOM 832 CB HIS A 60 0.022 -12.536 -1.387 1.00 0.00 C ATOM 833 CG HIS A 60 -1.214 -12.078 -0.676 1.00 0.00 C ATOM 834 ND1 HIS A 60 -1.727 -12.718 0.432 1.00 0.00 N ATOM 835 CD2 HIS A 60 -2.040 -11.034 -0.921 1.00 0.00 C ATOM 836 CE1 HIS A 60 -2.815 -12.089 0.838 1.00 0.00 C ATOM 837 NE2 HIS A 60 -3.027 -11.063 0.034 1.00 0.00 N ATOM 0 H HIS A 60 -0.384 -10.967 -3.279 1.00 0.00 H new ATOM 0 HA HIS A 60 0.938 -10.640 -0.964 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -0.266 -13.058 -2.299 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.546 -13.257 -0.759 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -1.328 -13.548 0.870 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.941 -10.313 -1.719 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.427 -12.366 1.683 1.00 0.00 H new