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 155:sc= -1.91 (180deg=-2.99!) USER MOD Set 1.2: A 60 HIS : no HE2:sc= -0.371 X(o=-2.3,f=-2.5) USER MOD Set 2.1: A 39 ASN : amide:sc= -0.784 K(o=-0.93,f=-3.7!) USER MOD Set 2.2: A 41 GLN : amide:sc= -0.144 X(o=-0.93,f=-1.3) USER MOD Single : A 21 HIS : no HD1:sc= -0.163 X(o=-0.16,f=-0.0012) USER MOD Single : A 23 ASN : amide:sc=-0.00915 X(o=-0.0091,f=0) USER MOD Single : A 26 ASN : amide:sc= -1.37 K(o=-1.4,f=0.031) USER MOD Single : A 27 TYR OH : rot -126:sc= 0.0634 USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= -0.0569 (180deg=-0.343) 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 43 MET CE :methyl 154:sc= -0.395 (180deg=-1.55!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.455 K(o=-0.45,f=-3.1!) USER MOD Single : A 52 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.668) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -9.964 10.397 4.755 1.00 0.00 N ATOM 199 CA ARG A 18 -9.025 9.350 5.140 1.00 0.00 C ATOM 200 C ARG A 18 -9.464 7.996 4.589 1.00 0.00 C ATOM 201 O ARG A 18 -8.688 7.302 3.932 1.00 0.00 O ATOM 202 CB ARG A 18 -8.906 9.278 6.663 1.00 0.00 C ATOM 203 CG ARG A 18 -8.210 10.482 7.277 1.00 0.00 C ATOM 204 CD ARG A 18 -9.202 11.581 7.625 1.00 0.00 C ATOM 205 NE ARG A 18 -8.707 12.448 8.691 1.00 0.00 N ATOM 206 CZ ARG A 18 -9.466 13.327 9.335 1.00 0.00 C ATOM 207 NH1 ARG A 18 -10.748 13.454 9.025 1.00 0.00 N ATOM 208 NH2 ARG A 18 -8.942 14.081 10.294 1.00 0.00 N ATOM 0 HA ARG A 18 -8.051 9.597 4.717 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.903 9.187 7.093 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.359 8.375 6.934 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.675 10.175 8.176 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.467 10.869 6.580 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.407 12.179 6.737 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.147 11.133 7.932 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.725 12.374 8.955 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.155 12.876 8.290 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.328 14.130 9.522 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.956 13.985 10.536 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.526 14.756 10.788 1.00 0.00 H new ATOM 222 N TRP A 19 -10.710 7.629 4.861 1.00 0.00 N ATOM 223 CA TRP A 19 -11.252 6.358 4.393 1.00 0.00 C ATOM 224 C TRP A 19 -10.800 6.066 2.966 1.00 0.00 C ATOM 225 O TRP A 19 -10.549 6.984 2.184 1.00 0.00 O ATOM 226 CB TRP A 19 -12.780 6.374 4.464 1.00 0.00 C ATOM 227 CG TRP A 19 -13.308 6.836 5.788 1.00 0.00 C ATOM 228 CD1 TRP A 19 -13.782 8.080 6.093 1.00 0.00 C ATOM 229 CD2 TRP A 19 -13.415 6.059 6.986 1.00 0.00 C ATOM 230 NE1 TRP A 19 -14.176 8.124 7.408 1.00 0.00 N ATOM 231 CE2 TRP A 19 -13.962 6.897 7.978 1.00 0.00 C ATOM 232 CE3 TRP A 19 -13.103 4.738 7.317 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -14.202 6.454 9.276 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -13.341 4.300 8.606 1.00 0.00 C ATOM 235 CH2 TRP A 19 -13.887 5.156 9.573 1.00 0.00 C ATOM 0 H TRP A 19 -11.365 8.193 5.403 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.874 5.569 5.043 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -13.166 7.025 3.680 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -13.157 5.372 4.260 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -13.839 8.908 5.402 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -14.565 8.938 7.883 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -12.683 4.071 6.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -14.622 7.112 10.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -13.102 3.281 8.873 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -14.062 4.784 10.572 1.00 0.00 H new ATOM 246 N CYS A 20 -10.698 4.784 2.633 1.00 0.00 N ATOM 247 CA CYS A 20 -10.276 4.371 1.300 1.00 0.00 C ATOM 248 C CYS A 20 -11.417 3.683 0.557 1.00 0.00 C ATOM 249 O CYS A 20 -11.802 2.561 0.889 1.00 0.00 O ATOM 250 CB CYS A 20 -9.072 3.431 1.392 1.00 0.00 C ATOM 251 SG CYS A 20 -7.762 4.008 2.517 1.00 0.00 S ATOM 0 H CYS A 20 -10.902 4.013 3.268 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.990 5.264 0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.415 2.451 1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.649 3.301 0.396 1.00 0.00 H new ATOM 256 N HIS A 21 -11.954 4.363 -0.451 1.00 0.00 N ATOM 257 CA HIS A 21 -13.051 3.817 -1.243 1.00 0.00 C ATOM 258 C HIS A 21 -12.520 3.036 -2.441 1.00 0.00 C ATOM 259 O HIS A 21 -12.252 3.609 -3.498 1.00 0.00 O ATOM 260 CB HIS A 21 -13.973 4.940 -1.719 1.00 0.00 C ATOM 261 CG HIS A 21 -15.263 4.451 -2.301 1.00 0.00 C ATOM 262 ND1 HIS A 21 -16.444 4.416 -1.590 1.00 0.00 N ATOM 263 CD2 HIS A 21 -15.554 3.975 -3.535 1.00 0.00 C ATOM 264 CE1 HIS A 21 -17.405 3.939 -2.361 1.00 0.00 C ATOM 265 NE2 HIS A 21 -16.891 3.664 -3.546 1.00 0.00 N ATOM 0 H HIS A 21 -11.648 5.292 -0.739 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.619 3.135 -0.610 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -14.190 5.601 -0.880 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -13.450 5.536 -2.467 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -14.863 3.861 -4.357 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -18.436 3.798 -2.071 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -17.404 3.282 -4.341 1.00 0.00 H new ATOM 274 N ASP A 22 -12.371 1.728 -2.270 1.00 0.00 N ATOM 275 CA ASP A 22 -11.872 0.869 -3.337 1.00 0.00 C ATOM 276 C ASP A 22 -13.008 0.066 -3.965 1.00 0.00 C ATOM 277 O ASP A 22 -13.347 0.260 -5.131 1.00 0.00 O ATOM 278 CB ASP A 22 -10.799 -0.079 -2.799 1.00 0.00 C ATOM 279 CG ASP A 22 -11.185 -0.695 -1.469 1.00 0.00 C ATOM 280 OD1 ASP A 22 -10.897 -0.076 -0.423 1.00 0.00 O ATOM 281 OD2 ASP A 22 -11.773 -1.797 -1.474 1.00 0.00 O ATOM 0 H ASP A 22 -12.589 1.239 -1.402 1.00 0.00 H new ATOM 0 HA ASP A 22 -11.432 1.505 -4.105 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.622 -0.872 -3.526 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.861 0.465 -2.686 1.00 0.00 H new ATOM 286 N ASN A 23 -13.591 -0.836 -3.182 1.00 0.00 N ATOM 287 CA ASN A 23 -14.688 -1.669 -3.661 1.00 0.00 C ATOM 288 C ASN A 23 -15.951 -1.431 -2.839 1.00 0.00 C ATOM 289 O ASN A 23 -16.627 -2.375 -2.433 1.00 0.00 O ATOM 290 CB ASN A 23 -14.298 -3.147 -3.601 1.00 0.00 C ATOM 291 CG ASN A 23 -12.995 -3.430 -4.324 1.00 0.00 C ATOM 292 OD1 ASN A 23 -12.909 -3.299 -5.545 1.00 0.00 O ATOM 293 ND2 ASN A 23 -11.974 -3.822 -3.571 1.00 0.00 N ATOM 0 H ASN A 23 -13.322 -1.009 -2.213 1.00 0.00 H new ATOM 0 HA ASN A 23 -14.893 -1.396 -4.696 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -14.207 -3.454 -2.559 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -15.093 -3.748 -4.042 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.073 -4.028 -4.001 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.091 -3.917 -2.562 1.00 0.00 H new ATOM 300 N GLY A 24 -16.264 -0.161 -2.598 1.00 0.00 N ATOM 301 CA GLY A 24 -17.445 0.178 -1.826 1.00 0.00 C ATOM 302 C GLY A 24 -17.276 -0.114 -0.348 1.00 0.00 C ATOM 303 O GLY A 24 -18.225 -0.514 0.326 1.00 0.00 O ATOM 0 H GLY A 24 -15.721 0.639 -2.924 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.672 1.236 -1.960 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.298 -0.382 -2.208 1.00 0.00 H new ATOM 307 N VAL A 25 -16.063 0.085 0.157 1.00 0.00 N ATOM 308 CA VAL A 25 -15.772 -0.160 1.565 1.00 0.00 C ATOM 309 C VAL A 25 -14.836 0.905 2.126 1.00 0.00 C ATOM 310 O VAL A 25 -13.874 1.307 1.472 1.00 0.00 O ATOM 311 CB VAL A 25 -15.137 -1.547 1.773 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.852 -1.788 3.248 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.039 -2.636 1.212 1.00 0.00 C ATOM 0 H VAL A 25 -15.266 0.415 -0.387 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.723 -0.120 2.097 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.190 -1.578 1.234 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.403 -2.773 3.376 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.165 -1.026 3.615 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.784 -1.738 3.812 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.574 -3.610 1.368 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.003 -2.608 1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.187 -2.472 0.145 1.00 0.00 H new ATOM 323 N ASN A 26 -15.124 1.357 3.342 1.00 0.00 N ATOM 324 CA ASN A 26 -14.307 2.376 3.992 1.00 0.00 C ATOM 325 C ASN A 26 -13.288 1.738 4.931 1.00 0.00 C ATOM 326 O ASN A 26 -13.637 1.260 6.011 1.00 0.00 O ATOM 327 CB ASN A 26 -15.194 3.350 4.770 1.00 0.00 C ATOM 328 CG ASN A 26 -16.304 2.645 5.525 1.00 0.00 C ATOM 329 OD1 ASN A 26 -16.082 1.613 6.157 1.00 0.00 O ATOM 330 ND2 ASN A 26 -17.509 3.201 5.461 1.00 0.00 N ATOM 0 H ASN A 26 -15.916 1.034 3.897 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.769 2.924 3.218 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.581 3.913 5.474 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.630 4.071 4.079 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -18.295 2.771 5.948 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -17.648 4.058 4.925 1.00 0.00 H new ATOM 337 N TYR A 27 -12.027 1.736 4.513 1.00 0.00 N ATOM 338 CA TYR A 27 -10.957 1.156 5.316 1.00 0.00 C ATOM 339 C TYR A 27 -10.215 2.236 6.097 1.00 0.00 C ATOM 340 O TYR A 27 -10.451 3.429 5.907 1.00 0.00 O ATOM 341 CB TYR A 27 -9.978 0.392 4.423 1.00 0.00 C ATOM 342 CG TYR A 27 -10.601 -0.788 3.711 1.00 0.00 C ATOM 343 CD1 TYR A 27 -11.252 -1.788 4.422 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.539 -0.901 2.328 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.822 -2.868 3.776 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.107 -1.977 1.673 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.747 -2.958 2.402 1.00 0.00 C ATOM 348 OH TYR A 27 -12.315 -4.031 1.754 1.00 0.00 O ATOM 0 H TYR A 27 -11.721 2.129 3.623 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.406 0.463 6.028 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.566 1.076 3.682 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.144 0.040 5.030 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.314 -1.720 5.498 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.038 -0.135 1.755 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.324 -3.638 4.344 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.050 -2.050 0.597 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.643 -4.463 1.186 1.00 0.00 H new ATOM 358 N LYS A 28 -9.314 1.809 6.975 1.00 0.00 N ATOM 359 CA LYS A 28 -8.533 2.737 7.784 1.00 0.00 C ATOM 360 C LYS A 28 -7.050 2.641 7.444 1.00 0.00 C ATOM 361 O LYS A 28 -6.559 1.579 7.059 1.00 0.00 O ATOM 362 CB LYS A 28 -8.745 2.450 9.273 1.00 0.00 C ATOM 363 CG LYS A 28 -9.967 3.139 9.857 1.00 0.00 C ATOM 364 CD LYS A 28 -9.836 3.326 11.359 1.00 0.00 C ATOM 365 CE LYS A 28 -9.152 4.642 11.699 1.00 0.00 C ATOM 366 NZ LYS A 28 -10.008 5.814 11.365 1.00 0.00 N ATOM 0 H LYS A 28 -9.106 0.825 7.145 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.874 3.748 7.562 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.841 1.374 9.417 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.861 2.767 9.825 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.102 4.109 9.379 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.857 2.549 9.639 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.824 3.299 11.818 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.266 2.499 11.781 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.909 4.661 12.761 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.210 4.713 11.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.693 6.641 11.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.931 6.021 10.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.998 5.599 11.601 1.00 0.00 H new ATOM 380 N ILE A 29 -6.341 3.756 7.588 1.00 0.00 N ATOM 381 CA ILE A 29 -4.913 3.795 7.298 1.00 0.00 C ATOM 382 C ILE A 29 -4.190 2.611 7.930 1.00 0.00 C ATOM 383 O ILE A 29 -4.143 2.479 9.153 1.00 0.00 O ATOM 384 CB ILE A 29 -4.272 5.102 7.803 1.00 0.00 C ATOM 385 CG1 ILE A 29 -4.811 6.297 7.014 1.00 0.00 C ATOM 386 CG2 ILE A 29 -2.757 5.026 7.690 1.00 0.00 C ATOM 387 CD1 ILE A 29 -6.091 6.869 7.584 1.00 0.00 C ATOM 0 H ILE A 29 -6.732 4.644 7.904 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.810 3.743 6.214 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.532 5.236 8.853 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.052 7.079 6.990 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.986 5.992 5.982 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.318 5.956 8.050 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.389 4.194 8.291 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.477 4.873 6.648 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.415 7.713 6.975 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.865 6.101 7.582 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.916 7.205 8.606 1.00 0.00 H new ATOM 399 N GLY A 30 -3.627 1.750 7.088 1.00 0.00 N ATOM 400 CA GLY A 30 -2.912 0.588 7.583 1.00 0.00 C ATOM 401 C GLY A 30 -3.630 -0.710 7.271 1.00 0.00 C ATOM 402 O GLY A 30 -2.995 -1.720 6.967 1.00 0.00 O ATOM 0 H GLY A 30 -3.653 1.836 6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.915 0.563 7.142 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.782 0.678 8.661 1.00 0.00 H new ATOM 406 N GLU A 31 -4.957 -0.684 7.347 1.00 0.00 N ATOM 407 CA GLU A 31 -5.760 -1.870 7.073 1.00 0.00 C ATOM 408 C GLU A 31 -5.373 -2.492 5.734 1.00 0.00 C ATOM 409 O GLU A 31 -4.743 -1.847 4.896 1.00 0.00 O ATOM 410 CB GLU A 31 -7.248 -1.515 7.071 1.00 0.00 C ATOM 411 CG GLU A 31 -7.863 -1.463 8.460 1.00 0.00 C ATOM 412 CD GLU A 31 -9.327 -1.069 8.435 1.00 0.00 C ATOM 413 OE1 GLU A 31 -9.969 -1.239 7.377 1.00 0.00 O ATOM 414 OE2 GLU A 31 -9.832 -0.593 9.473 1.00 0.00 O ATOM 0 H GLU A 31 -5.498 0.144 7.596 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.568 -2.598 7.861 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.381 -0.547 6.587 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.787 -2.248 6.471 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.761 -2.439 8.935 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.309 -0.751 9.072 1.00 0.00 H new ATOM 421 N LYS A 32 -5.753 -3.750 5.541 1.00 0.00 N ATOM 422 CA LYS A 32 -5.448 -4.461 4.306 1.00 0.00 C ATOM 423 C LYS A 32 -6.553 -5.455 3.962 1.00 0.00 C ATOM 424 O LYS A 32 -7.008 -6.211 4.820 1.00 0.00 O ATOM 425 CB LYS A 32 -4.110 -5.193 4.432 1.00 0.00 C ATOM 426 CG LYS A 32 -2.930 -4.268 4.676 1.00 0.00 C ATOM 427 CD LYS A 32 -1.798 -4.985 5.392 1.00 0.00 C ATOM 428 CE LYS A 32 -0.854 -4.001 6.067 1.00 0.00 C ATOM 429 NZ LYS A 32 0.305 -4.690 6.700 1.00 0.00 N ATOM 0 H LYS A 32 -6.274 -4.299 6.225 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.380 -3.728 3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.174 -5.910 5.250 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.931 -5.764 3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.570 -3.877 3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.253 -3.413 5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.210 -5.665 6.137 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.242 -5.593 4.678 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.492 -3.282 5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.398 -3.436 6.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.925 -3.986 7.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.039 -5.358 7.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.840 -5.208 5.974 1.00 0.00 H new ATOM 443 N TRP A 33 -6.977 -5.449 2.704 1.00 0.00 N ATOM 444 CA TRP A 33 -8.028 -6.352 2.248 1.00 0.00 C ATOM 445 C TRP A 33 -7.564 -7.163 1.043 1.00 0.00 C ATOM 446 O TRP A 33 -6.598 -6.798 0.372 1.00 0.00 O ATOM 447 CB TRP A 33 -9.288 -5.562 1.892 1.00 0.00 C ATOM 448 CG TRP A 33 -9.034 -4.439 0.932 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.195 -4.466 -0.423 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.572 -3.123 1.257 1.00 0.00 C ATOM 451 NE1 TRP A 33 -8.861 -3.247 -0.962 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.476 -2.406 0.048 1.00 0.00 C ATOM 453 CE3 TRP A 33 -8.232 -2.480 2.450 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -8.053 -1.080 0.001 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.812 -1.165 2.402 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.726 -0.476 1.185 1.00 0.00 C ATOM 0 H TRP A 33 -6.610 -4.830 1.982 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.258 -7.042 3.060 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.024 -6.240 1.460 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.725 -5.158 2.805 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.535 -5.321 -0.989 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.894 -3.007 -1.953 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.296 -3.002 3.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.985 -0.547 -0.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.545 -0.659 3.318 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.395 0.552 1.181 1.00 0.00 H new ATOM 467 N ASP A 34 -8.258 -8.263 0.773 1.00 0.00 N ATOM 468 CA ASP A 34 -7.917 -9.125 -0.353 1.00 0.00 C ATOM 469 C ASP A 34 -9.050 -9.158 -1.374 1.00 0.00 C ATOM 470 O ASP A 34 -10.145 -9.641 -1.085 1.00 0.00 O ATOM 471 CB ASP A 34 -7.612 -10.542 0.136 1.00 0.00 C ATOM 472 CG ASP A 34 -7.001 -10.556 1.523 1.00 0.00 C ATOM 473 OD1 ASP A 34 -7.739 -10.308 2.500 1.00 0.00 O ATOM 474 OD2 ASP A 34 -5.785 -10.818 1.632 1.00 0.00 O ATOM 0 H ASP A 34 -9.060 -8.579 1.318 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.029 -8.717 -0.836 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.531 -11.127 0.141 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.930 -11.026 -0.563 1.00 0.00 H new ATOM 479 N ARG A 35 -8.779 -8.641 -2.568 1.00 0.00 N ATOM 480 CA ARG A 35 -9.776 -8.610 -3.631 1.00 0.00 C ATOM 481 C ARG A 35 -9.288 -9.375 -4.857 1.00 0.00 C ATOM 482 O ARG A 35 -8.132 -9.793 -4.920 1.00 0.00 O ATOM 483 CB ARG A 35 -10.100 -7.165 -4.014 1.00 0.00 C ATOM 484 CG ARG A 35 -9.126 -6.568 -5.017 1.00 0.00 C ATOM 485 CD ARG A 35 -7.700 -6.591 -4.491 1.00 0.00 C ATOM 486 NE ARG A 35 -6.897 -5.499 -5.036 1.00 0.00 N ATOM 487 CZ ARG A 35 -6.563 -5.403 -6.318 1.00 0.00 C ATOM 488 NH1 ARG A 35 -6.959 -6.327 -7.182 1.00 0.00 N ATOM 489 NH2 ARG A 35 -5.830 -4.379 -6.739 1.00 0.00 N ATOM 0 H ARG A 35 -7.877 -8.238 -2.823 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.681 -9.092 -3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -11.107 -7.125 -4.430 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -10.103 -6.551 -3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.179 -7.125 -5.953 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.416 -5.541 -5.240 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.714 -6.523 -3.403 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.236 -7.544 -4.745 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.576 -4.771 -4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.522 -7.115 -6.863 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.700 -6.250 -8.166 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.523 -3.666 -6.078 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.574 -4.306 -7.724 1.00 0.00 H new ATOM 503 N GLN A 36 -10.177 -9.556 -5.829 1.00 0.00 N ATOM 504 CA GLN A 36 -9.836 -10.272 -7.052 1.00 0.00 C ATOM 505 C GLN A 36 -9.097 -9.362 -8.028 1.00 0.00 C ATOM 506 O GLN A 36 -9.548 -8.256 -8.324 1.00 0.00 O ATOM 507 CB GLN A 36 -11.099 -10.827 -7.712 1.00 0.00 C ATOM 508 CG GLN A 36 -10.845 -11.475 -9.064 1.00 0.00 C ATOM 509 CD GLN A 36 -12.126 -11.880 -9.767 1.00 0.00 C ATOM 510 OE1 GLN A 36 -12.756 -11.071 -10.448 1.00 0.00 O ATOM 511 NE2 GLN A 36 -12.518 -13.139 -9.605 1.00 0.00 N ATOM 0 H GLN A 36 -11.138 -9.217 -5.793 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.179 -11.100 -6.787 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.554 -11.561 -7.047 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -11.820 -10.019 -7.836 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.291 -10.781 -9.697 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.216 -12.355 -8.929 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.965 -13.776 -9.031 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.372 -13.469 -10.054 1.00 0.00 H new ATOM 520 N GLY A 37 -7.957 -9.835 -8.524 1.00 0.00 N ATOM 521 CA GLY A 37 -7.173 -9.051 -9.460 1.00 0.00 C ATOM 522 C GLY A 37 -7.902 -8.811 -10.768 1.00 0.00 C ATOM 523 O GLY A 37 -8.827 -9.545 -11.112 1.00 0.00 O ATOM 0 H GLY A 37 -7.563 -10.747 -8.294 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.923 -8.092 -9.006 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.232 -9.564 -9.661 1.00 0.00 H new ATOM 527 N GLU A 38 -7.483 -7.781 -11.496 1.00 0.00 N ATOM 528 CA GLU A 38 -8.105 -7.446 -12.772 1.00 0.00 C ATOM 529 C GLU A 38 -8.463 -8.709 -13.551 1.00 0.00 C ATOM 530 O GLU A 38 -9.612 -8.903 -13.944 1.00 0.00 O ATOM 531 CB GLU A 38 -7.169 -6.568 -13.606 1.00 0.00 C ATOM 532 CG GLU A 38 -6.889 -5.212 -12.980 1.00 0.00 C ATOM 533 CD GLU A 38 -8.119 -4.326 -12.931 1.00 0.00 C ATOM 534 OE1 GLU A 38 -8.856 -4.389 -11.925 1.00 0.00 O ATOM 535 OE2 GLU A 38 -8.344 -3.571 -13.900 1.00 0.00 O ATOM 0 H GLU A 38 -6.717 -7.165 -11.225 1.00 0.00 H new ATOM 0 HA GLU A 38 -9.022 -6.894 -12.566 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.225 -7.094 -13.752 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.607 -6.420 -14.593 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.508 -5.355 -11.969 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.106 -4.709 -13.547 1.00 0.00 H new ATOM 542 N ASN A 39 -7.469 -9.564 -13.770 1.00 0.00 N ATOM 543 CA ASN A 39 -7.678 -10.807 -14.502 1.00 0.00 C ATOM 544 C ASN A 39 -8.331 -11.860 -13.612 1.00 0.00 C ATOM 545 O ASN A 39 -9.265 -12.546 -14.027 1.00 0.00 O ATOM 546 CB ASN A 39 -6.347 -11.335 -15.043 1.00 0.00 C ATOM 547 CG ASN A 39 -5.255 -11.334 -13.990 1.00 0.00 C ATOM 548 OD1 ASN A 39 -5.118 -12.286 -13.221 1.00 0.00 O ATOM 549 ND2 ASN A 39 -4.471 -10.263 -13.952 1.00 0.00 N ATOM 0 H ASN A 39 -6.511 -9.418 -13.451 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.346 -10.599 -15.338 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.486 -12.349 -15.417 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.033 -10.723 -15.889 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.718 -10.206 -13.266 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -4.621 -9.497 -14.609 1.00 0.00 H new ATOM 556 N GLY A 40 -7.834 -11.981 -12.385 1.00 0.00 N ATOM 557 CA GLY A 40 -8.381 -12.951 -11.455 1.00 0.00 C ATOM 558 C GLY A 40 -7.490 -13.164 -10.248 1.00 0.00 C ATOM 559 O GLY A 40 -7.975 -13.270 -9.122 1.00 0.00 O ATOM 0 H GLY A 40 -7.062 -11.424 -12.018 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.364 -12.617 -11.123 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.525 -13.901 -11.969 1.00 0.00 H new ATOM 563 N GLN A 41 -6.183 -13.229 -10.483 1.00 0.00 N ATOM 564 CA GLN A 41 -5.223 -13.434 -9.405 1.00 0.00 C ATOM 565 C GLN A 41 -5.514 -12.503 -8.233 1.00 0.00 C ATOM 566 O GLN A 41 -5.599 -11.287 -8.400 1.00 0.00 O ATOM 567 CB GLN A 41 -3.798 -13.204 -9.912 1.00 0.00 C ATOM 568 CG GLN A 41 -3.504 -11.755 -10.264 1.00 0.00 C ATOM 569 CD GLN A 41 -2.149 -11.577 -10.921 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.278 -12.442 -10.818 1.00 0.00 O ATOM 571 NE2 GLN A 41 -1.964 -10.452 -11.602 1.00 0.00 N ATOM 0 H GLN A 41 -5.765 -13.143 -11.410 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.317 -14.464 -9.060 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.092 -13.534 -9.150 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.630 -13.824 -10.792 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.280 -11.383 -10.933 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.547 -11.149 -9.359 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.713 -9.763 -11.661 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.073 -10.277 -12.066 1.00 0.00 H new ATOM 580 N MET A 42 -5.666 -13.083 -7.047 1.00 0.00 N ATOM 581 CA MET A 42 -5.947 -12.304 -5.846 1.00 0.00 C ATOM 582 C MET A 42 -4.863 -11.257 -5.611 1.00 0.00 C ATOM 583 O MET A 42 -3.753 -11.373 -6.130 1.00 0.00 O ATOM 584 CB MET A 42 -6.056 -13.225 -4.629 1.00 0.00 C ATOM 585 CG MET A 42 -4.713 -13.739 -4.134 1.00 0.00 C ATOM 586 SD MET A 42 -3.857 -12.547 -3.087 1.00 0.00 S ATOM 587 CE MET A 42 -5.104 -12.234 -1.839 1.00 0.00 C ATOM 0 H MET A 42 -5.599 -14.089 -6.892 1.00 0.00 H new ATOM 0 HA MET A 42 -6.898 -11.790 -5.990 1.00 0.00 H new ATOM 0 HB2 MET A 42 -6.551 -12.688 -3.820 1.00 0.00 H new ATOM 0 HB3 MET A 42 -6.690 -14.075 -4.882 1.00 0.00 H new ATOM 0 HG2 MET A 42 -4.865 -14.663 -3.577 1.00 0.00 H new ATOM 0 HG3 MET A 42 -4.084 -13.983 -4.990 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.623 -11.900 -0.920 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.787 -11.462 -2.193 1.00 0.00 H new ATOM 0 HE3 MET A 42 -5.662 -13.150 -1.644 1.00 0.00 H new ATOM 597 N MET A 43 -5.192 -10.236 -4.827 1.00 0.00 N ATOM 598 CA MET A 43 -4.245 -9.169 -4.523 1.00 0.00 C ATOM 599 C MET A 43 -4.453 -8.645 -3.106 1.00 0.00 C ATOM 600 O MET A 43 -5.405 -9.027 -2.426 1.00 0.00 O ATOM 601 CB MET A 43 -4.392 -8.026 -5.530 1.00 0.00 C ATOM 602 CG MET A 43 -4.427 -8.491 -6.976 1.00 0.00 C ATOM 603 SD MET A 43 -4.307 -7.125 -8.148 1.00 0.00 S ATOM 604 CE MET A 43 -2.797 -6.337 -7.596 1.00 0.00 C ATOM 0 H MET A 43 -6.107 -10.125 -4.390 1.00 0.00 H new ATOM 0 HA MET A 43 -3.238 -9.579 -4.595 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.307 -7.476 -5.312 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.563 -7.330 -5.401 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.606 -9.187 -7.150 1.00 0.00 H new ATOM 0 HG3 MET A 43 -5.352 -9.038 -7.155 1.00 0.00 H new ATOM 0 HE1 MET A 43 -2.339 -5.804 -8.429 1.00 0.00 H new ATOM 0 HE2 MET A 43 -3.026 -5.633 -6.796 1.00 0.00 H new ATOM 0 HE3 MET A 43 -2.106 -7.094 -7.226 1.00 0.00 H new ATOM 614 N SER A 44 -3.557 -7.767 -2.667 1.00 0.00 N ATOM 615 CA SER A 44 -3.640 -7.193 -1.329 1.00 0.00 C ATOM 616 C SER A 44 -3.424 -5.684 -1.371 1.00 0.00 C ATOM 617 O SER A 44 -2.532 -5.191 -2.063 1.00 0.00 O ATOM 618 CB SER A 44 -2.607 -7.843 -0.407 1.00 0.00 C ATOM 619 OG SER A 44 -2.752 -7.384 0.925 1.00 0.00 O ATOM 0 H SER A 44 -2.765 -7.437 -3.219 1.00 0.00 H new ATOM 0 HA SER A 44 -4.638 -7.388 -0.938 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.720 -8.927 -0.436 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.602 -7.618 -0.765 1.00 0.00 H new ATOM 0 HG SER A 44 -2.081 -7.816 1.495 1.00 0.00 H new ATOM 625 N CYS A 45 -4.246 -4.953 -0.625 1.00 0.00 N ATOM 626 CA CYS A 45 -4.147 -3.500 -0.575 1.00 0.00 C ATOM 627 C CYS A 45 -3.687 -3.033 0.803 1.00 0.00 C ATOM 628 O CYS A 45 -3.895 -3.718 1.805 1.00 0.00 O ATOM 629 CB CYS A 45 -5.495 -2.864 -0.918 1.00 0.00 C ATOM 630 SG CYS A 45 -6.011 -3.102 -2.649 1.00 0.00 S ATOM 0 H CYS A 45 -4.989 -5.345 -0.046 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.407 -3.186 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.259 -3.281 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.444 -1.795 -0.709 1.00 0.00 H new ATOM 635 N THR A 46 -3.061 -1.861 0.846 1.00 0.00 N ATOM 636 CA THR A 46 -2.571 -1.302 2.100 1.00 0.00 C ATOM 637 C THR A 46 -2.987 0.157 2.251 1.00 0.00 C ATOM 638 O THR A 46 -2.294 1.063 1.786 1.00 0.00 O ATOM 639 CB THR A 46 -1.037 -1.398 2.196 1.00 0.00 C ATOM 640 OG1 THR A 46 -0.612 -2.737 1.915 1.00 0.00 O ATOM 641 CG2 THR A 46 -0.555 -0.988 3.580 1.00 0.00 C ATOM 0 H THR A 46 -2.881 -1.281 0.027 1.00 0.00 H new ATOM 0 HA THR A 46 -3.016 -1.889 2.903 1.00 0.00 H new ATOM 0 HB THR A 46 -0.605 -0.718 1.462 1.00 0.00 H new ATOM 0 HG1 THR A 46 0.365 -2.790 1.976 1.00 0.00 H new ATOM 0 HG21 THR A 46 0.531 -1.064 3.624 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.855 0.041 3.780 1.00 0.00 H new ATOM 0 HG23 THR A 46 -0.995 -1.647 4.329 1.00 0.00 H new ATOM 649 N CYS A 47 -4.123 0.379 2.904 1.00 0.00 N ATOM 650 CA CYS A 47 -4.632 1.728 3.117 1.00 0.00 C ATOM 651 C CYS A 47 -3.514 2.668 3.559 1.00 0.00 C ATOM 652 O CYS A 47 -2.840 2.422 4.561 1.00 0.00 O ATOM 653 CB CYS A 47 -5.747 1.715 4.166 1.00 0.00 C ATOM 654 SG CYS A 47 -6.765 3.226 4.187 1.00 0.00 S ATOM 0 H CYS A 47 -4.709 -0.359 3.295 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.035 2.091 2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.393 0.857 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.303 1.575 5.151 1.00 0.00 H new ATOM 659 N LEU A 48 -3.323 3.746 2.806 1.00 0.00 N ATOM 660 CA LEU A 48 -2.287 4.724 3.120 1.00 0.00 C ATOM 661 C LEU A 48 -2.891 5.972 3.755 1.00 0.00 C ATOM 662 O LEU A 48 -2.423 6.441 4.792 1.00 0.00 O ATOM 663 CB LEU A 48 -1.517 5.104 1.854 1.00 0.00 C ATOM 664 CG LEU A 48 -0.826 3.955 1.118 1.00 0.00 C ATOM 665 CD1 LEU A 48 -0.496 4.358 -0.311 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.433 3.528 1.858 1.00 0.00 C ATOM 0 H LEU A 48 -3.872 3.965 1.974 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.599 4.272 3.835 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.208 5.587 1.164 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.763 5.844 2.120 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.510 3.107 1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.005 3.528 -0.819 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.415 4.614 -0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.169 5.222 -0.301 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.911 2.710 1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.121 4.371 1.922 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.170 3.197 2.863 1.00 0.00 H new ATOM 678 N GLY A 49 -3.935 6.504 3.127 1.00 0.00 N ATOM 679 CA GLY A 49 -4.587 7.691 3.647 1.00 0.00 C ATOM 680 C GLY A 49 -3.775 8.949 3.410 1.00 0.00 C ATOM 681 O GLY A 49 -3.325 9.592 4.358 1.00 0.00 O ATOM 0 H GLY A 49 -4.341 6.134 2.267 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.565 7.800 3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.758 7.569 4.717 1.00 0.00 H new ATOM 685 N ASN A 50 -3.586 9.300 2.143 1.00 0.00 N ATOM 686 CA ASN A 50 -2.821 10.489 1.784 1.00 0.00 C ATOM 687 C ASN A 50 -3.679 11.470 0.992 1.00 0.00 C ATOM 688 O ASN A 50 -3.914 11.283 -0.201 1.00 0.00 O ATOM 689 CB ASN A 50 -1.586 10.099 0.969 1.00 0.00 C ATOM 690 CG ASN A 50 -0.735 9.058 1.670 1.00 0.00 C ATOM 691 OD1 ASN A 50 -0.917 8.789 2.857 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.201 8.468 0.936 1.00 0.00 N ATOM 0 H ASN A 50 -3.952 8.778 1.347 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.501 10.977 2.705 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.901 9.714 -0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.984 10.988 0.779 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.805 7.760 1.353 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.316 8.723 -0.045 1.00 0.00 H new ATOM 699 N GLY A 51 -4.144 12.519 1.664 1.00 0.00 N ATOM 700 CA GLY A 51 -4.970 13.515 1.007 1.00 0.00 C ATOM 701 C GLY A 51 -6.444 13.166 1.053 1.00 0.00 C ATOM 702 O GLY A 51 -7.135 13.478 2.023 1.00 0.00 O ATOM 0 H GLY A 51 -3.963 12.697 2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.814 14.483 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.656 13.616 -0.032 1.00 0.00 H new ATOM 706 N LYS A 52 -6.930 12.518 -0.001 1.00 0.00 N ATOM 707 CA LYS A 52 -8.332 12.127 -0.080 1.00 0.00 C ATOM 708 C LYS A 52 -8.518 10.678 0.359 1.00 0.00 C ATOM 709 O LYS A 52 -9.454 10.355 1.089 1.00 0.00 O ATOM 710 CB LYS A 52 -8.855 12.310 -1.506 1.00 0.00 C ATOM 711 CG LYS A 52 -8.189 11.396 -2.520 1.00 0.00 C ATOM 712 CD LYS A 52 -8.479 11.839 -3.945 1.00 0.00 C ATOM 713 CE LYS A 52 -9.824 11.318 -4.427 1.00 0.00 C ATOM 714 NZ LYS A 52 -10.936 12.245 -4.078 1.00 0.00 N ATOM 0 H LYS A 52 -6.372 12.253 -0.813 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.900 12.768 0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.930 12.128 -1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.704 13.346 -1.809 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.112 11.389 -2.352 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.541 10.374 -2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.469 12.928 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.690 11.480 -4.606 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.793 11.179 -5.508 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.014 10.340 -3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -11.679 11.721 -3.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.575 13.007 -3.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -11.332 12.656 -4.948 1.00 0.00 H new ATOM 728 N GLY A 53 -7.618 9.808 -0.091 1.00 0.00 N ATOM 729 CA GLY A 53 -7.700 8.404 0.267 1.00 0.00 C ATOM 730 C GLY A 53 -6.811 7.532 -0.598 1.00 0.00 C ATOM 731 O GLY A 53 -7.238 6.481 -1.075 1.00 0.00 O ATOM 0 H GLY A 53 -6.834 10.051 -0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.417 8.282 1.313 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.733 8.069 0.175 1.00 0.00 H new ATOM 735 N GLU A 54 -5.572 7.970 -0.800 1.00 0.00 N ATOM 736 CA GLU A 54 -4.622 7.223 -1.616 1.00 0.00 C ATOM 737 C GLU A 54 -4.379 5.834 -1.032 1.00 0.00 C ATOM 738 O GLU A 54 -4.437 5.640 0.183 1.00 0.00 O ATOM 739 CB GLU A 54 -3.299 7.983 -1.722 1.00 0.00 C ATOM 740 CG GLU A 54 -2.266 7.288 -2.593 1.00 0.00 C ATOM 741 CD GLU A 54 -2.471 7.560 -4.071 1.00 0.00 C ATOM 742 OE1 GLU A 54 -3.046 8.616 -4.406 1.00 0.00 O ATOM 743 OE2 GLU A 54 -2.055 6.716 -4.892 1.00 0.00 O ATOM 0 H GLU A 54 -5.203 8.837 -0.410 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.048 7.110 -2.613 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.492 8.977 -2.125 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.887 8.119 -0.722 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.269 7.618 -2.301 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.310 6.213 -2.416 1.00 0.00 H new ATOM 750 N PHE A 55 -4.106 4.871 -1.906 1.00 0.00 N ATOM 751 CA PHE A 55 -3.855 3.499 -1.478 1.00 0.00 C ATOM 752 C PHE A 55 -3.201 2.693 -2.596 1.00 0.00 C ATOM 753 O PHE A 55 -3.391 2.979 -3.778 1.00 0.00 O ATOM 754 CB PHE A 55 -5.162 2.829 -1.048 1.00 0.00 C ATOM 755 CG PHE A 55 -6.111 2.581 -2.186 1.00 0.00 C ATOM 756 CD1 PHE A 55 -6.957 3.583 -2.631 1.00 0.00 C ATOM 757 CD2 PHE A 55 -6.156 1.344 -2.809 1.00 0.00 C ATOM 758 CE1 PHE A 55 -7.831 3.358 -3.678 1.00 0.00 C ATOM 759 CE2 PHE A 55 -7.028 1.113 -3.857 1.00 0.00 C ATOM 760 CZ PHE A 55 -7.867 2.120 -4.291 1.00 0.00 C ATOM 0 H PHE A 55 -4.053 5.015 -2.914 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.174 3.528 -0.628 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.932 1.880 -0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.655 3.455 -0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -6.934 4.552 -2.154 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -5.503 0.552 -2.473 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -8.485 4.148 -4.016 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -7.053 0.145 -4.336 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.550 1.941 -5.108 1.00 0.00 H new ATOM 770 N LYS A 56 -2.427 1.682 -2.213 1.00 0.00 N ATOM 771 CA LYS A 56 -1.744 0.832 -3.180 1.00 0.00 C ATOM 772 C LYS A 56 -2.166 -0.625 -3.019 1.00 0.00 C ATOM 773 O LYS A 56 -2.742 -1.005 -1.999 1.00 0.00 O ATOM 774 CB LYS A 56 -0.227 0.955 -3.017 1.00 0.00 C ATOM 775 CG LYS A 56 0.282 0.464 -1.673 1.00 0.00 C ATOM 776 CD LYS A 56 1.768 0.733 -1.507 1.00 0.00 C ATOM 777 CE LYS A 56 2.239 0.410 -0.098 1.00 0.00 C ATOM 778 NZ LYS A 56 3.660 0.801 0.115 1.00 0.00 N ATOM 0 H LYS A 56 -2.258 1.432 -1.239 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.025 1.165 -4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.262 0.389 -3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.060 1.999 -3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.269 0.957 -0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.092 -0.605 -1.580 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.329 0.135 -2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.977 1.779 -1.731 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.608 0.928 0.624 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.124 -0.658 0.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.943 0.564 1.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.266 0.288 -0.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.765 1.824 -0.037 1.00 0.00 H new ATOM 792 N CYS A 57 -1.876 -1.436 -4.030 1.00 0.00 N ATOM 793 CA CYS A 57 -2.224 -2.852 -4.000 1.00 0.00 C ATOM 794 C CYS A 57 -1.252 -3.669 -4.846 1.00 0.00 C ATOM 795 O CYS A 57 -1.065 -3.397 -6.032 1.00 0.00 O ATOM 796 CB CYS A 57 -3.654 -3.057 -4.504 1.00 0.00 C ATOM 797 SG CYS A 57 -4.866 -1.897 -3.795 1.00 0.00 S ATOM 0 H CYS A 57 -1.400 -1.137 -4.881 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.157 -3.196 -2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.663 -2.957 -5.589 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.966 -4.076 -4.275 1.00 0.00 H new ATOM 802 N ASP A 58 -0.637 -4.671 -4.227 1.00 0.00 N ATOM 803 CA ASP A 58 0.315 -5.530 -4.923 1.00 0.00 C ATOM 804 C ASP A 58 0.127 -6.988 -4.519 1.00 0.00 C ATOM 805 O ASP A 58 -0.395 -7.299 -3.448 1.00 0.00 O ATOM 806 CB ASP A 58 1.748 -5.085 -4.625 1.00 0.00 C ATOM 807 CG ASP A 58 1.939 -4.682 -3.176 1.00 0.00 C ATOM 808 OD1 ASP A 58 2.109 -5.582 -2.327 1.00 0.00 O ATOM 809 OD2 ASP A 58 1.918 -3.466 -2.890 1.00 0.00 O ATOM 0 H ASP A 58 -0.780 -4.908 -3.245 1.00 0.00 H new ATOM 0 HA ASP A 58 0.131 -5.442 -5.994 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.435 -5.896 -4.867 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.006 -4.245 -5.270 1.00 0.00 H new ATOM 814 N PRO A 59 0.561 -7.906 -5.395 1.00 0.00 N ATOM 815 CA PRO A 59 0.451 -9.348 -5.152 1.00 0.00 C ATOM 816 C PRO A 59 1.385 -9.821 -4.043 1.00 0.00 C ATOM 817 O PRO A 59 2.607 -9.779 -4.187 1.00 0.00 O ATOM 818 CB PRO A 59 0.855 -9.966 -6.492 1.00 0.00 C ATOM 819 CG PRO A 59 1.727 -8.942 -7.134 1.00 0.00 C ATOM 820 CD PRO A 59 1.194 -7.608 -6.691 1.00 0.00 C ATOM 0 HA PRO A 59 -0.549 -9.631 -4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.387 -10.906 -6.350 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -0.018 -10.184 -7.107 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.766 -9.068 -6.829 1.00 0.00 H new ATOM 0 HG3 PRO A 59 1.700 -9.032 -8.220 1.00 0.00 H new ATOM 0 HD2 PRO A 59 1.991 -6.871 -6.589 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.476 -7.205 -7.405 1.00 0.00 H new ATOM 828 N HIS A 60 0.802 -10.273 -2.937 1.00 0.00 N ATOM 829 CA HIS A 60 1.583 -10.756 -1.804 1.00 0.00 C ATOM 830 C HIS A 60 1.551 -12.280 -1.732 1.00 0.00 C ATOM 831 O HIS A 60 0.579 -12.909 -2.149 1.00 0.00 O ATOM 832 CB HIS A 60 1.051 -10.161 -0.500 1.00 0.00 C ATOM 833 CG HIS A 60 -0.133 -10.893 0.053 1.00 0.00 C ATOM 834 ND1 HIS A 60 -0.197 -11.347 1.354 1.00 0.00 N ATOM 835 CD2 HIS A 60 -1.304 -11.248 -0.526 1.00 0.00 C ATOM 836 CE1 HIS A 60 -1.355 -11.951 1.551 1.00 0.00 C ATOM 837 NE2 HIS A 60 -2.046 -11.904 0.426 1.00 0.00 N ATOM 0 H HIS A 60 -0.208 -10.315 -2.801 1.00 0.00 H new ATOM 0 HA HIS A 60 2.616 -10.438 -1.945 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.849 -10.163 0.243 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.777 -9.120 -0.670 1.00 0.00 H new ATOM 0 HD1 HIS A 60 0.536 -11.234 2.055 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.600 -11.052 -1.546 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -1.681 -12.406 2.475 1.00 0.00 H new