USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 18 HIS : no HD1:sc= -47.3! C(o=-53!,f=-46!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -5.9! USER MOD Single : A 14 THR OG1 : rot -28:sc= -2.85! USER MOD Single : A 17 ASN : amide:sc= -0.0461 K(o=-0.046,f=-0.64) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.291 USER MOD Single : A 32 MET CE :methyl 135:sc= -2.28 (180deg=-6.04!) USER MOD Single : A 50 SER OG : rot -48:sc= 0.324 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.975 USER MOD Single : A 56 SER OG : rot 180:sc= -0.0639 USER MOD Single : A 57 ASN : amide:sc= -0.278 K(o=-0.28,f=-1.6!) USER MOD Single : A 59 LYS NZ :NH3+ -129:sc= -0.0899 (180deg=-0.295) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -4.646 -2.259 -0.622 1.00 0.00 N ATOM 145 CA ARG A 12 -4.868 -3.696 -0.714 1.00 0.00 C ATOM 146 C ARG A 12 -5.354 -4.244 0.626 1.00 0.00 C ATOM 147 O ARG A 12 -4.690 -4.091 1.651 1.00 0.00 O ATOM 148 CB ARG A 12 -3.585 -4.411 -1.146 1.00 0.00 C ATOM 149 CG ARG A 12 -3.313 -4.312 -2.641 1.00 0.00 C ATOM 150 CD ARG A 12 -3.215 -5.686 -3.290 1.00 0.00 C ATOM 151 NE ARG A 12 -4.524 -6.200 -3.695 1.00 0.00 N ATOM 152 CZ ARG A 12 -5.150 -7.211 -3.095 1.00 0.00 C ATOM 153 NH1 ARG A 12 -4.609 -7.816 -2.044 1.00 0.00 N ATOM 154 NH2 ARG A 12 -6.329 -7.618 -3.546 1.00 0.00 N ATOM 0 HA ARG A 12 -5.636 -3.879 -1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.741 -3.988 -0.602 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.651 -5.462 -0.865 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.109 -3.741 -3.118 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.385 -3.765 -2.806 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.563 -5.629 -4.162 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.753 -6.384 -2.592 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.987 -5.755 -4.488 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.704 -7.508 -1.688 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.098 -8.589 -1.593 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.754 -7.157 -4.350 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.811 -8.392 -3.088 1.00 0.00 H new ATOM 168 N VAL A 13 -6.527 -4.869 0.611 1.00 0.00 N ATOM 169 CA VAL A 13 -7.122 -5.427 1.822 1.00 0.00 C ATOM 170 C VAL A 13 -6.208 -6.454 2.489 1.00 0.00 C ATOM 171 O VAL A 13 -6.091 -6.482 3.713 1.00 0.00 O ATOM 172 CB VAL A 13 -8.480 -6.091 1.520 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.302 -7.263 0.567 1.00 0.00 C ATOM 174 CG2 VAL A 13 -9.160 -6.537 2.808 1.00 0.00 C ATOM 0 H VAL A 13 -7.087 -5.003 -0.231 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.267 -4.590 2.506 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.122 -5.355 1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.271 -7.719 0.366 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.866 -6.909 -0.367 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.640 -8.002 1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.117 -7.003 2.572 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.524 -7.256 3.325 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -9.326 -5.672 3.450 1.00 0.00 H new ATOM 184 N THR A 14 -5.569 -7.295 1.678 1.00 0.00 N ATOM 185 CA THR A 14 -4.673 -8.330 2.197 1.00 0.00 C ATOM 186 C THR A 14 -3.827 -8.936 1.064 1.00 0.00 C ATOM 187 O THR A 14 -3.176 -8.210 0.317 1.00 0.00 O ATOM 188 CB THR A 14 -5.497 -9.415 2.909 1.00 0.00 C ATOM 189 OG1 THR A 14 -6.481 -8.840 3.749 1.00 0.00 O ATOM 190 CG2 THR A 14 -4.661 -10.344 3.762 1.00 0.00 C ATOM 0 H THR A 14 -5.654 -7.281 0.662 1.00 0.00 H new ATOM 0 HA THR A 14 -3.988 -7.880 2.916 1.00 0.00 H new ATOM 0 HB THR A 14 -5.953 -9.992 2.105 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.177 -7.960 4.054 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.307 -11.084 4.234 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.926 -10.850 3.136 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.147 -9.768 4.531 1.00 0.00 H new ATOM 198 N CYS A 15 -3.892 -10.261 0.908 1.00 0.00 N ATOM 199 CA CYS A 15 -3.178 -10.944 -0.169 1.00 0.00 C ATOM 200 C CYS A 15 -4.095 -11.844 -0.991 1.00 0.00 C ATOM 201 O CYS A 15 -4.827 -12.667 -0.443 1.00 0.00 O ATOM 202 CB CYS A 15 -1.993 -11.753 0.335 1.00 0.00 C ATOM 203 SG CYS A 15 -0.586 -11.678 -0.828 1.00 0.00 S ATOM 0 H CYS A 15 -4.431 -10.879 1.514 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.801 -10.149 -0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.682 -11.375 1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.294 -12.791 0.477 1.00 0.00 H new ATOM 208 N PRO A 16 -4.051 -11.707 -2.333 1.00 0.00 N ATOM 209 CA PRO A 16 -4.864 -12.525 -3.233 1.00 0.00 C ATOM 210 C PRO A 16 -4.502 -13.995 -3.103 1.00 0.00 C ATOM 211 O PRO A 16 -5.358 -14.871 -3.233 1.00 0.00 O ATOM 212 CB PRO A 16 -4.514 -12.002 -4.631 1.00 0.00 C ATOM 213 CG PRO A 16 -3.191 -11.339 -4.466 1.00 0.00 C ATOM 214 CD PRO A 16 -3.191 -10.769 -3.077 1.00 0.00 C ATOM 0 HA PRO A 16 -5.929 -12.455 -3.013 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.462 -12.814 -5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.266 -11.300 -4.991 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.377 -12.052 -4.596 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.050 -10.555 -5.211 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.185 -10.725 -2.659 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.589 -9.754 -3.057 1.00 0.00 H new ATOM 222 N ASN A 17 -3.230 -14.257 -2.811 1.00 0.00 N ATOM 223 CA ASN A 17 -2.762 -15.619 -2.622 1.00 0.00 C ATOM 224 C ASN A 17 -3.035 -16.049 -1.191 1.00 0.00 C ATOM 225 O ASN A 17 -3.345 -17.210 -0.923 1.00 0.00 O ATOM 226 CB ASN A 17 -1.271 -15.738 -2.950 1.00 0.00 C ATOM 227 CG ASN A 17 -0.961 -16.967 -3.782 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.659 -17.978 -3.702 1.00 0.00 O ATOM 229 ND2 ASN A 17 0.091 -16.888 -4.590 1.00 0.00 N ATOM 0 H ASN A 17 -2.510 -13.543 -2.701 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.300 -16.277 -3.304 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.947 -14.847 -3.488 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.699 -15.776 -2.023 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.346 -17.684 -5.174 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.643 -16.031 -4.626 1.00 0.00 H new ATOM 236 N HIS A 18 -2.967 -15.095 -0.279 1.00 0.00 N ATOM 237 CA HIS A 18 -3.253 -15.365 1.118 1.00 0.00 C ATOM 238 C HIS A 18 -4.183 -14.304 1.674 1.00 0.00 C ATOM 239 O HIS A 18 -3.736 -13.296 2.225 1.00 0.00 O ATOM 240 CB HIS A 18 -1.998 -15.419 1.975 1.00 0.00 C ATOM 241 CG HIS A 18 -0.811 -14.796 1.380 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.522 -14.868 0.061 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.078 -13.985 1.969 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.518 -14.105 -0.136 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.923 -13.548 0.998 1.00 0.00 N ATOM 0 H HIS A 18 -2.716 -14.127 -0.481 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.725 -16.347 1.155 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.206 -14.932 2.928 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.771 -16.462 2.194 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.116 -13.727 3.017 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.987 -13.948 -1.096 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.714 -12.915 1.118 1.00 0.00 H new ATOM 253 N PRO A 19 -5.498 -14.527 1.561 1.00 0.00 N ATOM 254 CA PRO A 19 -6.495 -13.597 2.078 1.00 0.00 C ATOM 255 C PRO A 19 -6.310 -13.358 3.566 1.00 0.00 C ATOM 256 O PRO A 19 -6.826 -12.386 4.120 1.00 0.00 O ATOM 257 CB PRO A 19 -7.833 -14.286 1.789 1.00 0.00 C ATOM 258 CG PRO A 19 -7.491 -15.716 1.526 1.00 0.00 C ATOM 259 CD PRO A 19 -6.112 -15.710 0.943 1.00 0.00 C ATOM 0 HA PRO A 19 -6.424 -12.613 1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.514 -14.194 2.635 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.330 -13.836 0.930 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.523 -16.300 2.446 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.204 -16.167 0.836 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.567 -16.622 1.187 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.134 -15.632 -0.144 1.00 0.00 H new ATOM 267 N ASP A 20 -5.563 -14.246 4.210 1.00 0.00 N ATOM 268 CA ASP A 20 -5.293 -14.123 5.627 1.00 0.00 C ATOM 269 C ASP A 20 -4.101 -13.196 5.853 1.00 0.00 C ATOM 270 O ASP A 20 -4.198 -12.211 6.586 1.00 0.00 O ATOM 271 CB ASP A 20 -5.002 -15.495 6.238 1.00 0.00 C ATOM 272 CG ASP A 20 -6.258 -16.197 6.714 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.139 -16.471 5.873 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.360 -16.471 7.927 1.00 0.00 O ATOM 0 H ASP A 20 -5.135 -15.059 3.768 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.174 -13.702 6.112 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.499 -16.119 5.499 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.315 -15.377 7.076 1.00 0.00 H new ATOM 279 N ALA A 21 -2.969 -13.535 5.238 1.00 0.00 N ATOM 280 CA ALA A 21 -1.748 -12.744 5.399 1.00 0.00 C ATOM 281 C ALA A 21 -1.823 -11.413 4.656 1.00 0.00 C ATOM 282 O ALA A 21 -1.613 -11.335 3.448 1.00 0.00 O ATOM 283 CB ALA A 21 -0.519 -13.540 4.981 1.00 0.00 C ATOM 0 H ALA A 21 -2.871 -14.346 4.627 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.655 -12.511 6.460 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.373 -12.927 5.111 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.438 -14.435 5.598 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.611 -13.829 3.934 1.00 0.00 H new ATOM 289 N ILE A 22 -2.109 -10.373 5.423 1.00 0.00 N ATOM 290 CA ILE A 22 -2.208 -9.014 4.897 1.00 0.00 C ATOM 291 C ILE A 22 -0.831 -8.492 4.519 1.00 0.00 C ATOM 292 O ILE A 22 0.090 -8.556 5.332 1.00 0.00 O ATOM 293 CB ILE A 22 -2.824 -8.049 5.934 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.925 -8.745 6.766 1.00 0.00 C ATOM 295 CG2 ILE A 22 -3.352 -6.808 5.231 1.00 0.00 C ATOM 296 CD1 ILE A 22 -5.310 -8.148 6.609 1.00 0.00 C ATOM 0 H ILE A 22 -2.279 -10.443 6.426 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.853 -9.056 4.019 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.046 -7.744 6.634 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.964 -9.797 6.484 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.645 -8.707 7.819 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.786 -6.130 5.966 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.534 -6.307 4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.116 -7.096 4.509 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.017 -8.700 7.229 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.293 -7.103 6.920 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.617 -8.211 5.565 1.00 0.00 H new ATOM 308 N LEU A 23 -0.669 -7.954 3.306 1.00 0.00 N ATOM 309 CA LEU A 23 0.631 -7.411 2.887 1.00 0.00 C ATOM 310 C LEU A 23 1.172 -6.420 3.912 1.00 0.00 C ATOM 311 O LEU A 23 0.422 -5.626 4.476 1.00 0.00 O ATOM 312 CB LEU A 23 0.496 -6.699 1.544 1.00 0.00 C ATOM 313 CG LEU A 23 0.723 -7.573 0.320 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.543 -8.333 -0.019 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.174 -6.725 -0.857 1.00 0.00 C ATOM 0 H LEU A 23 -1.407 -7.882 2.606 1.00 0.00 H new ATOM 0 HA LEU A 23 1.324 -8.248 2.801 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.502 -6.265 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.206 -5.872 1.517 1.00 0.00 H new ATOM 0 HG LEU A 23 1.509 -8.294 0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.370 -8.956 -0.897 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.825 -8.964 0.824 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.346 -7.627 -0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.333 -7.364 -1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.408 -5.984 -1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.105 -6.218 -0.604 1.00 0.00 H new ATOM 327 N VAL A 24 2.474 -6.419 4.132 1.00 0.00 N ATOM 328 CA VAL A 24 3.067 -5.491 5.065 1.00 0.00 C ATOM 329 C VAL A 24 3.680 -4.314 4.335 1.00 0.00 C ATOM 330 O VAL A 24 4.306 -4.474 3.287 1.00 0.00 O ATOM 331 CB VAL A 24 4.137 -6.169 5.919 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.619 -5.213 6.997 1.00 0.00 C ATOM 333 CG2 VAL A 24 3.580 -7.458 6.509 1.00 0.00 C ATOM 0 H VAL A 24 3.135 -7.049 3.677 1.00 0.00 H new ATOM 0 HA VAL A 24 2.270 -5.136 5.718 1.00 0.00 H new ATOM 0 HB VAL A 24 4.997 -6.429 5.302 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.382 -5.702 7.603 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.041 -4.323 6.531 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.780 -4.927 7.632 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.345 -7.940 7.118 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.713 -7.229 7.129 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.282 -8.128 5.703 1.00 0.00 H new ATOM 343 N GLU A 25 3.460 -3.130 4.881 1.00 0.00 N ATOM 344 CA GLU A 25 3.939 -1.913 4.301 1.00 0.00 C ATOM 345 C GLU A 25 5.391 -2.009 3.895 1.00 0.00 C ATOM 346 O GLU A 25 6.049 -3.031 4.085 1.00 0.00 O ATOM 347 CB GLU A 25 3.736 -0.745 5.265 1.00 0.00 C ATOM 348 CG GLU A 25 2.418 -0.013 5.062 1.00 0.00 C ATOM 349 CD GLU A 25 2.599 1.484 4.892 1.00 0.00 C ATOM 350 OE1 GLU A 25 3.438 1.891 4.061 1.00 0.00 O ATOM 351 OE2 GLU A 25 1.902 2.248 5.592 1.00 0.00 O ATOM 0 H GLU A 25 2.938 -2.999 5.747 1.00 0.00 H new ATOM 0 HA GLU A 25 3.357 -1.736 3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.782 -1.117 6.289 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.557 -0.038 5.145 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.915 -0.416 4.183 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.767 -0.201 5.916 1.00 0.00 H new ATOM 358 N ASP A 26 5.859 -0.921 3.316 1.00 0.00 N ATOM 359 CA ASP A 26 7.216 -0.790 2.820 1.00 0.00 C ATOM 360 C ASP A 26 8.099 -2.010 3.098 1.00 0.00 C ATOM 361 O ASP A 26 8.473 -2.278 4.240 1.00 0.00 O ATOM 362 CB ASP A 26 7.855 0.481 3.386 1.00 0.00 C ATOM 363 CG ASP A 26 9.374 0.484 3.296 1.00 0.00 C ATOM 364 OD1 ASP A 26 10.011 -0.359 3.963 1.00 0.00 O ATOM 365 OD2 ASP A 26 9.925 1.338 2.571 1.00 0.00 O ATOM 0 H ASP A 26 5.294 -0.084 3.174 1.00 0.00 H new ATOM 0 HA ASP A 26 7.145 -0.721 1.735 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.465 1.345 2.849 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.560 0.594 4.429 1.00 0.00 H new ATOM 370 N TYR A 27 8.407 -2.755 2.037 1.00 0.00 N ATOM 371 CA TYR A 27 9.221 -3.956 2.156 1.00 0.00 C ATOM 372 C TYR A 27 10.652 -3.727 1.702 1.00 0.00 C ATOM 373 O TYR A 27 11.590 -4.123 2.395 1.00 0.00 O ATOM 374 CB TYR A 27 8.591 -5.086 1.355 1.00 0.00 C ATOM 375 CG TYR A 27 9.037 -5.172 -0.090 1.00 0.00 C ATOM 376 CD1 TYR A 27 8.632 -4.221 -1.017 1.00 0.00 C ATOM 377 CD2 TYR A 27 9.855 -6.206 -0.526 1.00 0.00 C ATOM 378 CE1 TYR A 27 9.033 -4.296 -2.337 1.00 0.00 C ATOM 379 CE2 TYR A 27 10.258 -6.289 -1.845 1.00 0.00 C ATOM 380 CZ TYR A 27 9.844 -5.331 -2.746 1.00 0.00 C ATOM 381 OH TYR A 27 10.242 -5.412 -4.060 1.00 0.00 O ATOM 0 H TYR A 27 8.103 -2.545 1.086 1.00 0.00 H new ATOM 0 HA TYR A 27 9.257 -4.227 3.211 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.820 -6.031 1.847 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.508 -4.968 1.379 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.993 -3.410 -0.701 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.182 -6.958 0.177 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.712 -3.546 -3.045 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.894 -7.100 -2.168 1.00 0.00 H new ATOM 0 HH TYR A 27 10.811 -6.200 -4.181 1.00 0.00 H new ATOM 391 N ARG A 28 10.838 -3.085 0.560 1.00 0.00 N ATOM 392 CA ARG A 28 12.179 -2.809 0.050 1.00 0.00 C ATOM 393 C ARG A 28 12.189 -1.465 -0.658 1.00 0.00 C ATOM 394 O ARG A 28 11.894 -1.374 -1.850 1.00 0.00 O ATOM 395 CB ARG A 28 12.644 -3.921 -0.897 1.00 0.00 C ATOM 396 CG ARG A 28 13.802 -4.745 -0.348 1.00 0.00 C ATOM 397 CD ARG A 28 15.133 -4.026 -0.506 1.00 0.00 C ATOM 398 NE ARG A 28 16.019 -4.262 0.633 1.00 0.00 N ATOM 399 CZ ARG A 28 17.287 -3.855 0.690 1.00 0.00 C ATOM 400 NH1 ARG A 28 17.826 -3.194 -0.326 1.00 0.00 N ATOM 401 NH2 ARG A 28 18.017 -4.110 1.768 1.00 0.00 N ATOM 0 H ARG A 28 10.081 -2.744 -0.033 1.00 0.00 H new ATOM 0 HA ARG A 28 12.873 -2.775 0.889 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.804 -4.584 -1.106 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.943 -3.477 -1.846 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.628 -4.959 0.706 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.843 -5.704 -0.865 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.621 -4.362 -1.421 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.957 -2.956 -0.613 1.00 0.00 H new ATOM 0 HE ARG A 28 15.643 -4.770 1.434 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.270 -2.994 -1.157 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.797 -2.885 -0.276 1.00 0.00 H new ATOM 0 HH21 ARG A 28 17.608 -4.617 2.553 1.00 0.00 H new ATOM 0 HH22 ARG A 28 18.987 -3.799 1.812 1.00 0.00 H new ATOM 415 N ALA A 29 12.497 -0.420 0.100 1.00 0.00 N ATOM 416 CA ALA A 29 12.509 0.946 -0.424 1.00 0.00 C ATOM 417 C ALA A 29 11.089 1.496 -0.453 1.00 0.00 C ATOM 418 O ALA A 29 10.845 2.609 -0.921 1.00 0.00 O ATOM 419 CB ALA A 29 13.135 1.000 -1.812 1.00 0.00 C ATOM 0 H ALA A 29 12.744 -0.491 1.087 1.00 0.00 H new ATOM 0 HA ALA A 29 13.119 1.564 0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.129 2.028 -2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.162 0.639 -1.762 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.562 0.372 -2.494 1.00 0.00 H new ATOM 425 N GLY A 30 10.160 0.697 0.066 1.00 0.00 N ATOM 426 CA GLY A 30 8.770 1.079 0.120 1.00 0.00 C ATOM 427 C GLY A 30 7.903 0.204 -0.744 1.00 0.00 C ATOM 428 O GLY A 30 8.417 -0.583 -1.540 1.00 0.00 O ATOM 0 H GLY A 30 10.357 -0.225 0.456 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.421 1.027 1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.668 2.116 -0.199 1.00 0.00 H new ATOM 432 N ASP A 31 6.587 0.299 -0.547 1.00 0.00 N ATOM 433 CA ASP A 31 5.611 -0.520 -1.259 1.00 0.00 C ATOM 434 C ASP A 31 5.233 -1.689 -0.368 1.00 0.00 C ATOM 435 O ASP A 31 6.014 -2.090 0.501 1.00 0.00 O ATOM 436 CB ASP A 31 6.119 -1.031 -2.613 1.00 0.00 C ATOM 437 CG ASP A 31 6.582 0.087 -3.526 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.887 1.188 -3.019 1.00 0.00 O ATOM 439 OD2 ASP A 31 6.633 -0.137 -4.753 1.00 0.00 O ATOM 0 H ASP A 31 6.168 0.951 0.116 1.00 0.00 H new ATOM 0 HA ASP A 31 4.746 0.105 -1.480 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.944 -1.725 -2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.325 -1.591 -3.106 1.00 0.00 H new ATOM 444 N MET A 32 4.040 -2.229 -0.568 1.00 0.00 N ATOM 445 CA MET A 32 3.581 -3.345 0.244 1.00 0.00 C ATOM 446 C MET A 32 4.253 -4.644 -0.184 1.00 0.00 C ATOM 447 O MET A 32 4.756 -4.758 -1.299 1.00 0.00 O ATOM 448 CB MET A 32 2.058 -3.484 0.183 1.00 0.00 C ATOM 449 CG MET A 32 1.312 -2.275 0.720 1.00 0.00 C ATOM 450 SD MET A 32 -0.433 -2.282 0.265 1.00 0.00 S ATOM 451 CE MET A 32 -1.019 -3.691 1.206 1.00 0.00 C ATOM 0 H MET A 32 3.378 -1.916 -1.278 1.00 0.00 H new ATOM 0 HA MET A 32 3.861 -3.138 1.277 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.759 -3.654 -0.851 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.760 -4.365 0.751 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.401 -2.250 1.806 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.779 -1.366 0.341 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.957 -3.435 1.699 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.181 -4.535 0.535 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.276 -3.962 1.957 1.00 0.00 H new ATOM 461 N ILE A 33 4.274 -5.597 0.732 1.00 0.00 N ATOM 462 CA ILE A 33 4.890 -6.898 0.536 1.00 0.00 C ATOM 463 C ILE A 33 3.992 -7.946 1.149 1.00 0.00 C ATOM 464 O ILE A 33 3.508 -7.777 2.258 1.00 0.00 O ATOM 465 CB ILE A 33 6.261 -6.902 1.241 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.308 -7.683 0.450 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.151 -7.426 2.667 1.00 0.00 C ATOM 468 CD1 ILE A 33 7.009 -9.152 0.333 1.00 0.00 C ATOM 0 H ILE A 33 3.853 -5.485 1.654 1.00 0.00 H new ATOM 0 HA ILE A 33 5.027 -7.109 -0.524 1.00 0.00 H new ATOM 0 HB ILE A 33 6.596 -5.866 1.289 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.386 -7.257 -0.550 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.280 -7.556 0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.135 -7.416 3.135 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.471 -6.792 3.236 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.768 -8.446 2.651 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.797 -9.639 -0.242 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.960 -9.594 1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.053 -9.290 -0.172 1.00 0.00 H new ATOM 480 N CYS A 34 3.795 -9.037 0.466 1.00 0.00 N ATOM 481 CA CYS A 34 2.989 -10.097 0.996 1.00 0.00 C ATOM 482 C CYS A 34 3.917 -11.141 1.577 1.00 0.00 C ATOM 483 O CYS A 34 4.558 -11.864 0.833 1.00 0.00 O ATOM 484 CB CYS A 34 2.168 -10.634 -0.124 1.00 0.00 C ATOM 485 SG CYS A 34 0.695 -11.523 0.388 1.00 0.00 S ATOM 0 H CYS A 34 4.182 -9.215 -0.461 1.00 0.00 H new ATOM 0 HA CYS A 34 2.319 -9.763 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.871 -9.807 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.788 -11.300 -0.725 1.00 0.00 H new ATOM 490 N PRO A 35 4.019 -11.220 2.913 1.00 0.00 N ATOM 491 CA PRO A 35 4.930 -12.150 3.586 1.00 0.00 C ATOM 492 C PRO A 35 4.820 -13.589 3.121 1.00 0.00 C ATOM 493 O PRO A 35 5.703 -14.394 3.407 1.00 0.00 O ATOM 494 CB PRO A 35 4.541 -12.041 5.068 1.00 0.00 C ATOM 495 CG PRO A 35 3.248 -11.302 5.091 1.00 0.00 C ATOM 496 CD PRO A 35 3.266 -10.412 3.885 1.00 0.00 C ATOM 0 HA PRO A 35 5.965 -11.884 3.369 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.436 -13.028 5.519 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.306 -11.511 5.636 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.403 -11.990 5.057 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.147 -10.719 6.006 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.260 -10.184 3.532 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.756 -9.460 4.089 1.00 0.00 H new ATOM 504 N GLU A 36 3.780 -13.920 2.389 1.00 0.00 N ATOM 505 CA GLU A 36 3.627 -15.285 1.915 1.00 0.00 C ATOM 506 C GLU A 36 4.074 -15.429 0.477 1.00 0.00 C ATOM 507 O GLU A 36 4.968 -16.217 0.200 1.00 0.00 O ATOM 508 CB GLU A 36 2.206 -15.769 2.087 1.00 0.00 C ATOM 509 CG GLU A 36 1.857 -16.176 3.510 1.00 0.00 C ATOM 510 CD GLU A 36 2.847 -17.155 4.102 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.240 -18.107 3.396 1.00 0.00 O ATOM 512 OE2 GLU A 36 3.233 -16.969 5.276 1.00 0.00 O ATOM 0 H GLU A 36 3.037 -13.279 2.111 1.00 0.00 H new ATOM 0 HA GLU A 36 4.274 -15.913 2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.524 -14.981 1.768 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.041 -16.620 1.426 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.815 -15.286 4.137 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.862 -16.621 3.522 1.00 0.00 H new ATOM 519 N CYS A 37 3.569 -14.609 -0.434 1.00 0.00 N ATOM 520 CA CYS A 37 4.082 -14.692 -1.786 1.00 0.00 C ATOM 521 C CYS A 37 5.171 -13.664 -1.898 1.00 0.00 C ATOM 522 O CYS A 37 6.091 -13.805 -2.675 1.00 0.00 O ATOM 523 CB CYS A 37 3.031 -14.567 -2.904 1.00 0.00 C ATOM 524 SG CYS A 37 1.808 -13.250 -2.726 1.00 0.00 S ATOM 0 H CYS A 37 2.841 -13.913 -0.272 1.00 0.00 H new ATOM 0 HA CYS A 37 4.464 -15.700 -1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.555 -14.419 -3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.500 -15.516 -2.979 1.00 0.00 H new ATOM 0 HG CYS A 37 0.996 -13.272 -3.741 1.00 0.00 H new ATOM 529 N GLY A 38 5.046 -12.634 -1.072 1.00 0.00 N ATOM 530 CA GLY A 38 6.014 -11.564 -1.004 1.00 0.00 C ATOM 531 C GLY A 38 5.894 -10.572 -2.142 1.00 0.00 C ATOM 532 O GLY A 38 6.874 -9.977 -2.587 1.00 0.00 O ATOM 0 H GLY A 38 4.262 -12.523 -0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.896 -11.036 -0.058 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.017 -11.991 -1.008 1.00 0.00 H new ATOM 536 N LEU A 39 4.672 -10.445 -2.613 1.00 0.00 N ATOM 537 CA LEU A 39 4.358 -9.562 -3.724 1.00 0.00 C ATOM 538 C LEU A 39 4.796 -8.146 -3.407 1.00 0.00 C ATOM 539 O LEU A 39 5.605 -7.941 -2.493 1.00 0.00 O ATOM 540 CB LEU A 39 2.879 -9.628 -4.118 1.00 0.00 C ATOM 541 CG LEU A 39 1.900 -8.923 -3.180 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.444 -7.589 -3.754 1.00 0.00 C ATOM 543 CD2 LEU A 39 0.708 -9.820 -2.937 1.00 0.00 C ATOM 0 H LEU A 39 3.867 -10.948 -2.240 1.00 0.00 H new ATOM 0 HA LEU A 39 4.917 -9.906 -4.594 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.770 -9.198 -5.114 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.590 -10.676 -4.190 1.00 0.00 H new ATOM 0 HG LEU A 39 2.408 -8.720 -2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.749 -7.114 -3.062 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.309 -6.942 -3.901 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.948 -7.755 -4.710 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.007 -9.321 -2.268 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.215 -10.034 -3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.041 -10.753 -2.482 1.00 0.00 H new ATOM 555 N VAL A 40 4.195 -7.177 -4.089 1.00 0.00 N ATOM 556 CA VAL A 40 4.477 -5.773 -3.862 1.00 0.00 C ATOM 557 C VAL A 40 3.375 -4.919 -4.475 1.00 0.00 C ATOM 558 O VAL A 40 2.943 -5.165 -5.602 1.00 0.00 O ATOM 559 CB VAL A 40 5.840 -5.353 -4.464 1.00 0.00 C ATOM 560 CG1 VAL A 40 5.988 -3.836 -4.481 1.00 0.00 C ATOM 561 CG2 VAL A 40 6.993 -5.985 -3.699 1.00 0.00 C ATOM 0 H VAL A 40 3.499 -7.348 -4.814 1.00 0.00 H new ATOM 0 HA VAL A 40 4.520 -5.618 -2.784 1.00 0.00 H new ATOM 0 HB VAL A 40 5.870 -5.713 -5.492 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.954 -3.569 -4.909 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.192 -3.399 -5.084 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.924 -3.453 -3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.938 -5.673 -4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.958 -5.665 -2.658 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.910 -7.071 -3.747 1.00 0.00 H new ATOM 571 N VAL A 41 2.925 -3.916 -3.736 1.00 0.00 N ATOM 572 CA VAL A 41 1.877 -3.035 -4.222 1.00 0.00 C ATOM 573 C VAL A 41 2.179 -1.585 -3.882 1.00 0.00 C ATOM 574 O VAL A 41 2.743 -1.283 -2.833 1.00 0.00 O ATOM 575 CB VAL A 41 0.505 -3.396 -3.642 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.596 -2.628 -4.356 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.261 -4.885 -3.727 1.00 0.00 C ATOM 0 H VAL A 41 3.268 -3.693 -2.802 1.00 0.00 H new ATOM 0 HA VAL A 41 1.848 -3.165 -5.304 1.00 0.00 H new ATOM 0 HB VAL A 41 0.494 -3.111 -2.590 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.563 -2.898 -3.930 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.431 -1.558 -4.233 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.584 -2.878 -5.417 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.719 -5.118 -3.310 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.295 -5.200 -4.770 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.030 -5.413 -3.163 1.00 0.00 H new ATOM 587 N GLY A 42 1.807 -0.694 -4.785 1.00 0.00 N ATOM 588 CA GLY A 42 2.047 0.710 -4.579 1.00 0.00 C ATOM 589 C GLY A 42 3.334 1.149 -5.209 1.00 0.00 C ATOM 590 O GLY A 42 4.294 0.383 -5.291 1.00 0.00 O ATOM 0 H GLY A 42 1.340 -0.924 -5.662 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.222 1.286 -4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.074 0.922 -3.510 1.00 0.00 H new ATOM 594 N ASP A 43 3.352 2.383 -5.649 1.00 0.00 N ATOM 595 CA ASP A 43 4.523 2.946 -6.277 1.00 0.00 C ATOM 596 C ASP A 43 4.214 4.350 -6.764 1.00 0.00 C ATOM 597 O ASP A 43 3.859 4.546 -7.925 1.00 0.00 O ATOM 598 CB ASP A 43 4.986 2.074 -7.450 1.00 0.00 C ATOM 599 CG ASP A 43 6.486 1.850 -7.449 1.00 0.00 C ATOM 600 OD1 ASP A 43 7.229 2.806 -7.753 1.00 0.00 O ATOM 601 OD2 ASP A 43 6.918 0.717 -7.147 1.00 0.00 O ATOM 0 H ASP A 43 2.560 3.023 -5.583 1.00 0.00 H new ATOM 0 HA ASP A 43 5.328 2.984 -5.543 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.478 1.111 -7.405 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.693 2.546 -8.388 1.00 0.00 H new ATOM 606 N ARG A 44 4.345 5.330 -5.876 1.00 0.00 N ATOM 607 CA ARG A 44 4.069 6.719 -6.234 1.00 0.00 C ATOM 608 C ARG A 44 5.132 7.661 -5.676 1.00 0.00 C ATOM 609 O ARG A 44 5.529 8.619 -6.337 1.00 0.00 O ATOM 610 CB ARG A 44 2.678 7.152 -5.743 1.00 0.00 C ATOM 611 CG ARG A 44 2.144 6.348 -4.564 1.00 0.00 C ATOM 612 CD ARG A 44 2.471 7.016 -3.238 1.00 0.00 C ATOM 613 NE ARG A 44 2.019 6.217 -2.099 1.00 0.00 N ATOM 614 CZ ARG A 44 2.043 6.642 -0.838 1.00 0.00 C ATOM 615 NH1 ARG A 44 2.496 7.854 -0.544 1.00 0.00 N ATOM 616 NH2 ARG A 44 1.611 5.850 0.136 1.00 0.00 N ATOM 0 H ARG A 44 4.639 5.191 -4.909 1.00 0.00 H new ATOM 0 HA ARG A 44 4.092 6.780 -7.322 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.718 8.204 -5.460 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.973 7.071 -6.571 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.064 6.235 -4.659 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.572 5.346 -4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.547 7.174 -3.167 1.00 0.00 H new ATOM 0 HD3 ARG A 44 2.002 7.999 -3.201 1.00 0.00 H new ATOM 0 HE ARG A 44 1.664 5.278 -2.282 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.829 8.468 -1.287 1.00 0.00 H new ATOM 0 HH12 ARG A 44 2.511 8.172 0.425 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.261 4.917 -0.083 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.629 6.174 1.103 1.00 0.00 H new ATOM 630 N VAL A 45 5.586 7.389 -4.455 1.00 0.00 N ATOM 631 CA VAL A 45 6.599 8.221 -3.812 1.00 0.00 C ATOM 632 C VAL A 45 6.023 9.578 -3.422 1.00 0.00 C ATOM 633 O VAL A 45 5.926 9.904 -2.238 1.00 0.00 O ATOM 634 CB VAL A 45 7.822 8.438 -4.727 1.00 0.00 C ATOM 635 CG1 VAL A 45 8.961 9.087 -3.954 1.00 0.00 C ATOM 636 CG2 VAL A 45 8.267 7.122 -5.350 1.00 0.00 C ATOM 0 H VAL A 45 5.269 6.600 -3.892 1.00 0.00 H new ATOM 0 HA VAL A 45 6.920 7.690 -2.916 1.00 0.00 H new ATOM 0 HB VAL A 45 7.533 9.112 -5.533 1.00 0.00 H new ATOM 0 HG11 VAL A 45 9.814 9.232 -4.617 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.634 10.052 -3.567 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.251 8.443 -3.124 1.00 0.00 H new ATOM 0 HG21 VAL A 45 9.131 7.297 -5.992 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.537 6.419 -4.562 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.452 6.706 -5.943 1.00 0.00 H new ATOM 646 N ILE A 46 5.637 10.361 -4.430 1.00 0.00 N ATOM 647 CA ILE A 46 5.060 11.690 -4.222 1.00 0.00 C ATOM 648 C ILE A 46 5.818 12.479 -3.142 1.00 0.00 C ATOM 649 O ILE A 46 6.751 13.217 -3.456 1.00 0.00 O ATOM 650 CB ILE A 46 3.540 11.610 -3.898 1.00 0.00 C ATOM 651 CG1 ILE A 46 3.044 12.875 -3.184 1.00 0.00 C ATOM 652 CG2 ILE A 46 3.213 10.365 -3.081 1.00 0.00 C ATOM 653 CD1 ILE A 46 1.624 13.254 -3.545 1.00 0.00 C ATOM 0 H ILE A 46 5.715 10.093 -5.411 1.00 0.00 H new ATOM 0 HA ILE A 46 5.169 12.234 -5.160 1.00 0.00 H new ATOM 0 HB ILE A 46 3.013 11.539 -4.850 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.109 12.723 -2.107 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.707 13.705 -3.429 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.144 10.338 -2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.495 9.476 -3.645 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.767 10.390 -2.142 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.340 14.157 -3.004 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.558 13.438 -4.617 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.950 12.441 -3.274 1.00 0.00 H new ATOM 665 N ASP A 47 5.423 12.326 -1.881 1.00 0.00 N ATOM 666 CA ASP A 47 6.080 13.033 -0.788 1.00 0.00 C ATOM 667 C ASP A 47 5.945 14.543 -0.960 1.00 0.00 C ATOM 668 O ASP A 47 6.909 15.289 -0.783 1.00 0.00 O ATOM 669 CB ASP A 47 7.558 12.643 -0.718 1.00 0.00 C ATOM 670 CG ASP A 47 8.162 12.911 0.648 1.00 0.00 C ATOM 671 OD1 ASP A 47 7.570 13.700 1.415 1.00 0.00 O ATOM 672 OD2 ASP A 47 9.226 12.331 0.951 1.00 0.00 O ATOM 0 H ASP A 47 4.654 11.721 -1.592 1.00 0.00 H new ATOM 0 HA ASP A 47 5.593 12.748 0.144 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.664 11.585 -0.958 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.114 13.198 -1.474 1.00 0.00 H new ATOM 677 N VAL A 48 4.740 14.986 -1.308 1.00 0.00 N ATOM 678 CA VAL A 48 4.475 16.406 -1.507 1.00 0.00 C ATOM 679 C VAL A 48 4.302 17.125 -0.171 1.00 0.00 C ATOM 680 O VAL A 48 3.197 17.527 0.193 1.00 0.00 O ATOM 681 CB VAL A 48 3.219 16.626 -2.376 1.00 0.00 C ATOM 682 CG1 VAL A 48 1.987 16.037 -1.704 1.00 0.00 C ATOM 683 CG2 VAL A 48 3.019 18.107 -2.668 1.00 0.00 C ATOM 0 H VAL A 48 3.932 14.381 -1.458 1.00 0.00 H new ATOM 0 HA VAL A 48 5.338 16.823 -2.026 1.00 0.00 H new ATOM 0 HB VAL A 48 3.367 16.109 -3.324 1.00 0.00 H new ATOM 0 HG11 VAL A 48 1.114 16.204 -2.335 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.129 14.966 -1.557 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.834 16.518 -0.738 1.00 0.00 H new ATOM 0 HG21 VAL A 48 2.128 18.240 -3.282 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.898 18.650 -1.730 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.888 18.493 -3.201 1.00 0.00 H new ATOM 693 N GLY A 49 5.404 17.288 0.553 1.00 0.00 N ATOM 694 CA GLY A 49 5.352 17.962 1.838 1.00 0.00 C ATOM 695 C GLY A 49 4.758 19.352 1.741 1.00 0.00 C ATOM 696 O GLY A 49 3.601 19.567 2.104 1.00 0.00 O ATOM 0 H GLY A 49 6.331 16.966 0.274 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.761 17.366 2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.359 18.029 2.251 1.00 0.00 H new ATOM 700 N SER A 50 5.548 20.300 1.247 1.00 0.00 N ATOM 701 CA SER A 50 5.094 21.678 1.101 1.00 0.00 C ATOM 702 C SER A 50 4.564 22.224 2.423 1.00 0.00 C ATOM 703 O SER A 50 3.703 23.104 2.443 1.00 0.00 O ATOM 704 CB SER A 50 4.008 21.768 0.027 1.00 0.00 C ATOM 705 OG SER A 50 3.777 23.114 -0.354 1.00 0.00 O ATOM 0 H SER A 50 6.507 20.138 0.941 1.00 0.00 H new ATOM 0 HA SER A 50 5.948 22.283 0.798 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.306 21.186 -0.845 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.084 21.329 0.403 1.00 0.00 H new ATOM 0 HG SER A 50 3.671 23.667 0.448 1.00 0.00 H new ATOM 711 N GLU A 51 5.082 21.694 3.527 1.00 0.00 N ATOM 712 CA GLU A 51 4.659 22.127 4.854 1.00 0.00 C ATOM 713 C GLU A 51 5.814 22.780 5.606 1.00 0.00 C ATOM 714 O GLU A 51 6.002 22.546 6.800 1.00 0.00 O ATOM 715 CB GLU A 51 4.119 20.939 5.653 1.00 0.00 C ATOM 716 CG GLU A 51 2.777 20.430 5.152 1.00 0.00 C ATOM 717 CD GLU A 51 1.874 19.963 6.277 1.00 0.00 C ATOM 718 OE1 GLU A 51 2.142 18.881 6.843 1.00 0.00 O ATOM 719 OE2 GLU A 51 0.899 20.677 6.592 1.00 0.00 O ATOM 0 H GLU A 51 5.795 20.964 3.529 1.00 0.00 H new ATOM 0 HA GLU A 51 3.865 22.864 4.733 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.844 20.126 5.615 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.021 21.230 6.699 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.277 21.222 4.595 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.941 19.606 4.457 1.00 0.00 H new ATOM 726 N TRP A 52 6.583 23.601 4.898 1.00 0.00 N ATOM 727 CA TRP A 52 7.723 24.294 5.492 1.00 0.00 C ATOM 728 C TRP A 52 8.789 23.301 5.949 1.00 0.00 C ATOM 729 O TRP A 52 9.804 23.116 5.277 1.00 0.00 O ATOM 730 CB TRP A 52 7.266 25.159 6.671 1.00 0.00 C ATOM 731 CG TRP A 52 6.303 26.236 6.277 1.00 0.00 C ATOM 732 CD1 TRP A 52 6.612 27.489 5.829 1.00 0.00 C ATOM 733 CD2 TRP A 52 4.873 26.158 6.295 1.00 0.00 C ATOM 734 NE1 TRP A 52 5.462 28.193 5.567 1.00 0.00 N ATOM 735 CE2 TRP A 52 4.381 27.398 5.845 1.00 0.00 C ATOM 736 CE3 TRP A 52 3.961 25.159 6.646 1.00 0.00 C ATOM 737 CZ2 TRP A 52 3.019 27.664 5.739 1.00 0.00 C ATOM 738 CZ3 TRP A 52 2.608 25.425 6.541 1.00 0.00 C ATOM 739 CH2 TRP A 52 2.148 26.668 6.090 1.00 0.00 C ATOM 0 H TRP A 52 6.437 23.804 3.909 1.00 0.00 H new ATOM 0 HA TRP A 52 8.161 24.939 4.730 1.00 0.00 H new ATOM 0 HB2 TRP A 52 6.800 24.521 7.422 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.139 25.615 7.138 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.614 27.870 5.700 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.420 29.152 5.222 1.00 0.00 H new ATOM 0 HE3 TRP A 52 4.307 24.196 6.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.662 28.622 5.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.894 24.661 6.811 1.00 0.00 H new ATOM 0 HH2 TRP A 52 1.085 26.845 6.018 1.00 0.00 H new ATOM 750 N ARG A 53 8.554 22.663 7.093 1.00 0.00 N ATOM 751 CA ARG A 53 9.496 21.689 7.633 1.00 0.00 C ATOM 752 C ARG A 53 10.846 22.338 7.924 1.00 0.00 C ATOM 753 O ARG A 53 11.538 22.793 7.014 1.00 0.00 O ATOM 754 CB ARG A 53 9.673 20.524 6.654 1.00 0.00 C ATOM 755 CG ARG A 53 9.032 19.230 7.128 1.00 0.00 C ATOM 756 CD ARG A 53 9.969 18.437 8.026 1.00 0.00 C ATOM 757 NE ARG A 53 10.115 17.054 7.580 1.00 0.00 N ATOM 758 CZ ARG A 53 10.686 16.097 8.308 1.00 0.00 C ATOM 759 NH1 ARG A 53 11.164 16.366 9.515 1.00 0.00 N ATOM 760 NH2 ARG A 53 10.777 14.864 7.826 1.00 0.00 N ATOM 0 H ARG A 53 7.720 22.804 7.663 1.00 0.00 H new ATOM 0 HA ARG A 53 9.090 21.308 8.570 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.244 20.801 5.691 1.00 0.00 H new ATOM 0 HB3 ARG A 53 10.738 20.355 6.492 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.113 19.455 7.669 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.754 18.624 6.266 1.00 0.00 H new ATOM 0 HD2 ARG A 53 10.947 18.917 8.043 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.589 18.450 9.048 1.00 0.00 H new ATOM 0 HE ARG A 53 9.759 16.807 6.657 1.00 0.00 H new ATOM 0 HH11 ARG A 53 11.096 17.311 9.892 1.00 0.00 H new ATOM 0 HH12 ARG A 53 11.600 15.627 10.067 1.00 0.00 H new ATOM 0 HH21 ARG A 53 10.410 14.651 6.899 1.00 0.00 H new ATOM 0 HH22 ARG A 53 11.214 14.130 8.383 1.00 0.00 H new ATOM 774 N THR A 54 11.215 22.377 9.200 1.00 0.00 N ATOM 775 CA THR A 54 12.482 22.968 9.613 1.00 0.00 C ATOM 776 C THR A 54 12.873 22.495 11.009 1.00 0.00 C ATOM 777 O THR A 54 12.095 21.827 11.689 1.00 0.00 O ATOM 778 CB THR A 54 12.391 24.494 9.586 1.00 0.00 C ATOM 779 OG1 THR A 54 11.477 24.925 8.592 1.00 0.00 O ATOM 780 CG2 THR A 54 13.718 25.169 9.312 1.00 0.00 C ATOM 0 H THR A 54 10.654 22.006 9.967 1.00 0.00 H new ATOM 0 HA THR A 54 13.250 22.645 8.911 1.00 0.00 H new ATOM 0 HB THR A 54 12.055 24.780 10.583 1.00 0.00 H new ATOM 0 HG1 THR A 54 11.432 25.904 8.591 1.00 0.00 H new ATOM 0 HG21 THR A 54 13.582 26.250 9.307 1.00 0.00 H new ATOM 0 HG22 THR A 54 14.432 24.897 10.089 1.00 0.00 H new ATOM 0 HG23 THR A 54 14.097 24.846 8.342 1.00 0.00 H new ATOM 788 N PHE A 55 14.084 22.846 11.430 1.00 0.00 N ATOM 789 CA PHE A 55 14.577 22.457 12.747 1.00 0.00 C ATOM 790 C PHE A 55 14.623 23.652 13.696 1.00 0.00 C ATOM 791 O PHE A 55 15.305 23.615 14.721 1.00 0.00 O ATOM 792 CB PHE A 55 15.970 21.833 12.628 1.00 0.00 C ATOM 793 CG PHE A 55 16.987 22.752 12.013 1.00 0.00 C ATOM 794 CD1 PHE A 55 17.599 23.738 12.770 1.00 0.00 C ATOM 795 CD2 PHE A 55 17.331 22.627 10.675 1.00 0.00 C ATOM 796 CE1 PHE A 55 18.534 24.583 12.206 1.00 0.00 C ATOM 797 CE2 PHE A 55 18.268 23.470 10.106 1.00 0.00 C ATOM 798 CZ PHE A 55 18.869 24.449 10.872 1.00 0.00 C ATOM 0 H PHE A 55 14.741 23.398 10.879 1.00 0.00 H new ATOM 0 HA PHE A 55 13.886 21.721 13.158 1.00 0.00 H new ATOM 0 HB2 PHE A 55 16.312 21.536 13.619 1.00 0.00 H new ATOM 0 HB3 PHE A 55 15.903 20.925 12.029 1.00 0.00 H new ATOM 0 HD1 PHE A 55 17.342 23.847 13.813 1.00 0.00 H new ATOM 0 HD2 PHE A 55 16.862 21.864 10.072 1.00 0.00 H new ATOM 0 HE1 PHE A 55 19.003 25.348 12.807 1.00 0.00 H new ATOM 0 HE2 PHE A 55 18.529 23.363 9.064 1.00 0.00 H new ATOM 0 HZ PHE A 55 19.600 25.109 10.429 1.00 0.00 H new ATOM 808 N SER A 56 13.894 24.712 13.353 1.00 0.00 N ATOM 809 CA SER A 56 13.855 25.913 14.181 1.00 0.00 C ATOM 810 C SER A 56 15.260 26.468 14.407 1.00 0.00 C ATOM 811 O SER A 56 16.217 26.036 13.766 1.00 0.00 O ATOM 812 CB SER A 56 13.190 25.612 15.525 1.00 0.00 C ATOM 813 OG SER A 56 12.365 24.463 15.440 1.00 0.00 O ATOM 0 H SER A 56 13.324 24.763 12.509 1.00 0.00 H new ATOM 0 HA SER A 56 13.268 26.666 13.654 1.00 0.00 H new ATOM 0 HB2 SER A 56 13.955 25.459 16.286 1.00 0.00 H new ATOM 0 HB3 SER A 56 12.594 26.469 15.839 1.00 0.00 H new ATOM 0 HG SER A 56 11.953 24.291 16.312 1.00 0.00 H new ATOM 819 N ASN A 57 15.372 27.425 15.322 1.00 0.00 N ATOM 820 CA ASN A 57 16.658 28.037 15.632 1.00 0.00 C ATOM 821 C ASN A 57 16.548 28.949 16.850 1.00 0.00 C ATOM 822 O ASN A 57 15.531 28.953 17.543 1.00 0.00 O ATOM 823 CB ASN A 57 17.173 28.830 14.428 1.00 0.00 C ATOM 824 CG ASN A 57 18.636 28.561 14.140 1.00 0.00 C ATOM 825 OD1 ASN A 57 19.149 27.478 14.424 1.00 0.00 O ATOM 826 ND2 ASN A 57 19.319 29.550 13.573 1.00 0.00 N ATOM 0 H ASN A 57 14.588 27.793 15.861 1.00 0.00 H new ATOM 0 HA ASN A 57 17.366 27.240 15.862 1.00 0.00 H new ATOM 0 HB2 ASN A 57 16.580 28.576 13.549 1.00 0.00 H new ATOM 0 HB3 ASN A 57 17.032 29.895 14.611 1.00 0.00 H new ATOM 0 HD21 ASN A 57 20.308 29.428 13.356 1.00 0.00 H new ATOM 0 HD22 ASN A 57 18.854 30.431 13.355 1.00 0.00 H new ATOM 833 N ASP A 58 17.601 29.720 17.103 1.00 0.00 N ATOM 834 CA ASP A 58 17.621 30.637 18.237 1.00 0.00 C ATOM 835 C ASP A 58 16.605 31.759 18.045 1.00 0.00 C ATOM 836 O ASP A 58 15.624 31.853 18.781 1.00 0.00 O ATOM 837 CB ASP A 58 19.021 31.227 18.419 1.00 0.00 C ATOM 838 CG ASP A 58 19.281 31.672 19.844 1.00 0.00 C ATOM 839 OD1 ASP A 58 19.568 30.803 20.694 1.00 0.00 O ATOM 840 OD2 ASP A 58 19.197 32.888 20.112 1.00 0.00 O ATOM 0 H ASP A 58 18.451 29.728 16.539 1.00 0.00 H new ATOM 0 HA ASP A 58 17.352 30.075 19.132 1.00 0.00 H new ATOM 0 HB2 ASP A 58 19.765 30.484 18.132 1.00 0.00 H new ATOM 0 HB3 ASP A 58 19.144 32.077 17.748 1.00 0.00 H new ATOM 845 N LYS A 59 16.848 32.606 17.050 1.00 0.00 N ATOM 846 CA LYS A 59 15.954 33.721 16.759 1.00 0.00 C ATOM 847 C LYS A 59 14.629 33.222 16.194 1.00 0.00 C ATOM 848 O LYS A 59 14.582 32.205 15.500 1.00 0.00 O ATOM 849 CB LYS A 59 16.613 34.685 15.772 1.00 0.00 C ATOM 850 CG LYS A 59 17.536 35.697 16.435 1.00 0.00 C ATOM 851 CD LYS A 59 18.940 35.641 15.852 1.00 0.00 C ATOM 852 CE LYS A 59 19.712 34.437 16.368 1.00 0.00 C ATOM 853 NZ LYS A 59 19.827 33.369 15.336 1.00 0.00 N ATOM 0 H LYS A 59 17.657 32.541 16.432 1.00 0.00 H new ATOM 0 HA LYS A 59 15.754 34.248 17.692 1.00 0.00 H new ATOM 0 HB2 LYS A 59 17.182 34.111 15.041 1.00 0.00 H new ATOM 0 HB3 LYS A 59 15.836 35.218 15.224 1.00 0.00 H new ATOM 0 HG2 LYS A 59 17.128 36.700 16.308 1.00 0.00 H new ATOM 0 HG3 LYS A 59 17.579 35.504 17.507 1.00 0.00 H new ATOM 0 HD2 LYS A 59 18.882 35.598 14.764 1.00 0.00 H new ATOM 0 HD3 LYS A 59 19.477 36.555 16.106 1.00 0.00 H new ATOM 0 HE2 LYS A 59 20.709 34.750 16.679 1.00 0.00 H new ATOM 0 HE3 LYS A 59 19.214 34.037 17.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 19.522 32.461 15.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 19.223 33.606 14.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 20.816 33.294 15.023 1.00 0.00 H new