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= -52.6! C(o=-61!,f=-54!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -8.16! USER MOD Single : A 14 THR OG1 : rot -90:sc= 0.434 USER MOD Single : A 17 ASN : amide:sc=-0.00107 X(o=-0.0011,f=-0.15) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -179:sc= -4.64! (180deg=-4.7!) USER MOD Single : A 50 SER OG : rot 63:sc= 1.17 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= -0.343 USER MOD Single : A 57 ASN : amide:sc= -0.483 K(o=-0.48,f=-2.6!) USER MOD Single : A 59 LYS NZ :NH3+ 152:sc= -1.48 (180deg=-3.34!) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -8.658 -4.589 -1.233 1.00 0.00 N ATOM 145 CA ARG A 12 -9.241 -5.529 -0.281 1.00 0.00 C ATOM 146 C ARG A 12 -8.333 -5.731 0.934 1.00 0.00 C ATOM 147 O ARG A 12 -8.483 -6.706 1.669 1.00 0.00 O ATOM 148 CB ARG A 12 -9.511 -6.872 -0.961 1.00 0.00 C ATOM 149 CG ARG A 12 -8.271 -7.502 -1.576 1.00 0.00 C ATOM 150 CD ARG A 12 -7.957 -6.903 -2.937 1.00 0.00 C ATOM 151 NE ARG A 12 -7.592 -7.926 -3.916 1.00 0.00 N ATOM 152 CZ ARG A 12 -6.936 -7.669 -5.045 1.00 0.00 C ATOM 153 NH1 ARG A 12 -6.572 -6.430 -5.343 1.00 0.00 N ATOM 154 NH2 ARG A 12 -6.643 -8.659 -5.879 1.00 0.00 N ATOM 0 HA ARG A 12 -10.183 -5.107 0.069 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -9.934 -7.561 -0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.261 -6.732 -1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.420 -7.359 -0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.420 -8.577 -1.676 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.824 -6.349 -3.298 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.140 -6.188 -2.838 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.855 -8.892 -3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.794 -5.666 -4.705 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.069 -6.241 -6.210 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.921 -9.614 -5.654 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.140 -8.464 -6.745 1.00 0.00 H new ATOM 168 N VAL A 13 -7.399 -4.797 1.135 1.00 0.00 N ATOM 169 CA VAL A 13 -6.457 -4.846 2.257 1.00 0.00 C ATOM 170 C VAL A 13 -6.097 -6.275 2.672 1.00 0.00 C ATOM 171 O VAL A 13 -6.812 -6.895 3.450 1.00 0.00 O ATOM 172 CB VAL A 13 -7.005 -4.091 3.485 1.00 0.00 C ATOM 173 CG1 VAL A 13 -6.887 -2.588 3.287 1.00 0.00 C ATOM 174 CG2 VAL A 13 -8.446 -4.488 3.763 1.00 0.00 C ATOM 0 H VAL A 13 -7.275 -3.988 0.527 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.551 -4.358 1.898 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.405 -4.368 4.352 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.279 -2.074 4.164 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.840 -2.321 3.147 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.458 -2.291 2.407 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.812 -3.943 4.633 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.063 -4.247 2.898 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.497 -5.559 3.958 1.00 0.00 H new ATOM 184 N THR A 14 -4.969 -6.757 2.144 1.00 0.00 N ATOM 185 CA THR A 14 -4.425 -8.099 2.419 1.00 0.00 C ATOM 186 C THR A 14 -3.630 -8.568 1.202 1.00 0.00 C ATOM 187 O THR A 14 -3.000 -7.750 0.531 1.00 0.00 O ATOM 188 CB THR A 14 -5.506 -9.132 2.782 1.00 0.00 C ATOM 189 OG1 THR A 14 -6.623 -9.023 1.920 1.00 0.00 O ATOM 190 CG2 THR A 14 -6.003 -9.030 4.208 1.00 0.00 C ATOM 0 H THR A 14 -4.392 -6.217 1.499 1.00 0.00 H new ATOM 0 HA THR A 14 -3.780 -8.019 3.294 1.00 0.00 H new ATOM 0 HB THR A 14 -5.014 -10.098 2.667 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.266 -8.386 2.296 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.762 -9.792 4.384 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.171 -9.182 4.895 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.434 -8.043 4.373 1.00 0.00 H new ATOM 198 N CYS A 15 -3.659 -9.866 0.891 1.00 0.00 N ATOM 199 CA CYS A 15 -2.938 -10.367 -0.264 1.00 0.00 C ATOM 200 C CYS A 15 -3.861 -11.104 -1.222 1.00 0.00 C ATOM 201 O CYS A 15 -4.670 -11.935 -0.809 1.00 0.00 O ATOM 202 CB CYS A 15 -1.789 -11.287 0.142 1.00 0.00 C ATOM 203 SG CYS A 15 -0.435 -11.281 -1.091 1.00 0.00 S ATOM 0 H CYS A 15 -4.168 -10.575 1.419 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.525 -9.495 -0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.399 -10.974 1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.164 -12.303 0.263 1.00 0.00 H new ATOM 208 N PRO A 16 -3.714 -10.835 -2.536 1.00 0.00 N ATOM 209 CA PRO A 16 -4.498 -11.497 -3.585 1.00 0.00 C ATOM 210 C PRO A 16 -4.059 -12.942 -3.757 1.00 0.00 C ATOM 211 O PRO A 16 -4.398 -13.605 -4.736 1.00 0.00 O ATOM 212 CB PRO A 16 -4.144 -10.693 -4.831 1.00 0.00 C ATOM 213 CG PRO A 16 -2.752 -10.255 -4.564 1.00 0.00 C ATOM 214 CD PRO A 16 -2.734 -9.896 -3.109 1.00 0.00 C ATOM 0 HA PRO A 16 -5.566 -11.525 -3.367 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.210 -11.300 -5.734 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.815 -9.845 -4.967 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.039 -11.049 -4.784 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.480 -9.401 -5.185 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.744 -10.026 -2.671 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.022 -8.858 -2.944 1.00 0.00 H new ATOM 222 N ASN A 17 -3.336 -13.421 -2.773 1.00 0.00 N ATOM 223 CA ASN A 17 -2.860 -14.779 -2.729 1.00 0.00 C ATOM 224 C ASN A 17 -3.111 -15.266 -1.321 1.00 0.00 C ATOM 225 O ASN A 17 -3.571 -16.389 -1.111 1.00 0.00 O ATOM 226 CB ASN A 17 -1.373 -14.858 -3.088 1.00 0.00 C ATOM 227 CG ASN A 17 -1.073 -15.968 -4.076 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.675 -16.046 -5.146 1.00 0.00 O ATOM 229 ND2 ASN A 17 -0.133 -16.836 -3.717 1.00 0.00 N ATOM 0 H ASN A 17 -3.058 -12.864 -1.965 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.378 -15.402 -3.458 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.053 -13.905 -3.509 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.791 -15.017 -2.180 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.115 -17.606 -4.339 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.341 -16.733 -2.820 1.00 0.00 H new ATOM 236 N HIS A 18 -2.854 -14.389 -0.353 1.00 0.00 N ATOM 237 CA HIS A 18 -3.105 -14.710 1.036 1.00 0.00 C ATOM 238 C HIS A 18 -4.021 -13.687 1.680 1.00 0.00 C ATOM 239 O HIS A 18 -3.559 -12.722 2.290 1.00 0.00 O ATOM 240 CB HIS A 18 -1.837 -14.816 1.861 1.00 0.00 C ATOM 241 CG HIS A 18 -0.652 -14.260 1.215 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.417 -14.435 -0.096 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.273 -13.422 1.719 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.612 -13.709 -0.390 1.00 0.00 C ATOM 245 NE2 HIS A 18 1.090 -13.075 0.682 1.00 0.00 N ATOM 0 H HIS A 18 -2.474 -13.456 -0.511 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.585 -15.688 1.025 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.992 -14.305 2.811 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.653 -15.866 2.090 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.353 -13.089 2.743 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.033 -13.626 -1.381 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.901 -12.457 0.719 1.00 0.00 H new ATOM 253 N PRO A 19 -5.346 -13.908 1.601 1.00 0.00 N ATOM 254 CA PRO A 19 -6.328 -13.021 2.231 1.00 0.00 C ATOM 255 C PRO A 19 -6.224 -13.074 3.757 1.00 0.00 C ATOM 256 O PRO A 19 -7.086 -12.558 4.469 1.00 0.00 O ATOM 257 CB PRO A 19 -7.670 -13.594 1.766 1.00 0.00 C ATOM 258 CG PRO A 19 -7.380 -15.030 1.492 1.00 0.00 C ATOM 259 CD PRO A 19 -5.987 -15.054 0.929 1.00 0.00 C ATOM 0 HA PRO A 19 -6.185 -11.975 1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.438 -13.482 2.532 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.033 -13.084 0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.446 -15.625 2.403 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.097 -15.448 0.785 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.477 -15.991 1.151 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.986 -14.940 -0.155 1.00 0.00 H new ATOM 267 N ASP A 20 -5.149 -13.694 4.242 1.00 0.00 N ATOM 268 CA ASP A 20 -4.895 -13.818 5.667 1.00 0.00 C ATOM 269 C ASP A 20 -3.539 -13.213 6.006 1.00 0.00 C ATOM 270 O ASP A 20 -3.366 -12.604 7.062 1.00 0.00 O ATOM 271 CB ASP A 20 -4.936 -15.290 6.089 1.00 0.00 C ATOM 272 CG ASP A 20 -6.097 -15.593 7.014 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.250 -15.613 6.534 1.00 0.00 O ATOM 274 OD2 ASP A 20 -5.855 -15.809 8.221 1.00 0.00 O ATOM 0 H ASP A 20 -4.434 -14.122 3.655 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.671 -13.279 6.211 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.009 -15.918 5.201 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.001 -15.549 6.587 1.00 0.00 H new ATOM 279 N ALA A 21 -2.572 -13.389 5.105 1.00 0.00 N ATOM 280 CA ALA A 21 -1.229 -12.859 5.322 1.00 0.00 C ATOM 281 C ALA A 21 -1.085 -11.429 4.816 1.00 0.00 C ATOM 282 O ALA A 21 -0.231 -11.139 3.992 1.00 0.00 O ATOM 283 CB ALA A 21 -0.163 -13.770 4.737 1.00 0.00 C ATOM 0 H ALA A 21 -2.693 -13.891 4.225 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.075 -12.829 6.401 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.822 -13.341 4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.224 -14.751 5.208 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.321 -13.873 3.663 1.00 0.00 H new ATOM 289 N ILE A 22 -2.030 -10.606 5.227 1.00 0.00 N ATOM 290 CA ILE A 22 -2.110 -9.205 4.814 1.00 0.00 C ATOM 291 C ILE A 22 -0.722 -8.602 4.508 1.00 0.00 C ATOM 292 O ILE A 22 0.128 -8.524 5.396 1.00 0.00 O ATOM 293 CB ILE A 22 -2.752 -8.355 5.928 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.999 -9.041 6.495 1.00 0.00 C ATOM 295 CG2 ILE A 22 -3.086 -6.980 5.398 1.00 0.00 C ATOM 296 CD1 ILE A 22 -3.803 -9.589 7.892 1.00 0.00 C ATOM 0 H ILE A 22 -2.775 -10.887 5.864 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.714 -9.187 3.907 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.036 -8.252 6.743 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.823 -8.328 6.505 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.290 -9.855 5.831 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.539 -6.385 6.191 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.174 -6.492 5.054 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.785 -7.070 4.567 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.725 -10.061 8.231 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.000 -10.326 7.884 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.542 -8.775 8.569 1.00 0.00 H new ATOM 308 N LEU A 23 -0.499 -8.182 3.248 1.00 0.00 N ATOM 309 CA LEU A 23 0.777 -7.592 2.835 1.00 0.00 C ATOM 310 C LEU A 23 1.383 -6.707 3.938 1.00 0.00 C ATOM 311 O LEU A 23 0.719 -6.318 4.880 1.00 0.00 O ATOM 312 CB LEU A 23 0.600 -6.817 1.528 1.00 0.00 C ATOM 313 CG LEU A 23 0.864 -7.640 0.255 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.418 -8.241 -0.289 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.528 -6.788 -0.804 1.00 0.00 C ATOM 0 H LEU A 23 -1.191 -8.243 2.501 1.00 0.00 H new ATOM 0 HA LEU A 23 1.485 -8.403 2.663 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.417 -6.426 1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.272 -5.959 1.536 1.00 0.00 H new ATOM 0 HG LEU A 23 1.535 -8.456 0.524 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.197 -8.816 -1.188 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.860 -8.896 0.462 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.120 -7.443 -0.532 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.706 -7.389 -1.696 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.879 -5.949 -1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.478 -6.411 -0.425 1.00 0.00 H new ATOM 327 N VAL A 24 2.591 -6.261 3.750 1.00 0.00 N ATOM 328 CA VAL A 24 3.179 -5.360 4.719 1.00 0.00 C ATOM 329 C VAL A 24 3.536 -4.054 4.108 1.00 0.00 C ATOM 330 O VAL A 24 4.304 -3.982 3.158 1.00 0.00 O ATOM 331 CB VAL A 24 4.413 -5.918 5.421 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.901 -4.928 6.469 1.00 0.00 C ATOM 333 CG2 VAL A 24 4.095 -7.260 6.051 1.00 0.00 C ATOM 0 H VAL A 24 3.184 -6.496 2.954 1.00 0.00 H new ATOM 0 HA VAL A 24 2.400 -5.228 5.470 1.00 0.00 H new ATOM 0 HB VAL A 24 5.207 -6.067 4.689 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.782 -5.331 6.968 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.156 -3.984 5.987 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.114 -4.759 7.204 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.984 -7.648 6.549 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.294 -7.139 6.780 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.778 -7.959 5.277 1.00 0.00 H new ATOM 343 N GLU A 25 2.958 -3.026 4.676 1.00 0.00 N ATOM 344 CA GLU A 25 3.178 -1.692 4.222 1.00 0.00 C ATOM 345 C GLU A 25 4.662 -1.410 4.056 1.00 0.00 C ATOM 346 O GLU A 25 5.338 -0.997 4.992 1.00 0.00 O ATOM 347 CB GLU A 25 2.542 -0.680 5.176 1.00 0.00 C ATOM 348 CG GLU A 25 1.861 0.479 4.466 1.00 0.00 C ATOM 349 CD GLU A 25 2.793 1.655 4.247 1.00 0.00 C ATOM 350 OE1 GLU A 25 3.169 2.309 5.242 1.00 0.00 O ATOM 351 OE2 GLU A 25 3.143 1.924 3.079 1.00 0.00 O ATOM 0 H GLU A 25 2.321 -3.100 5.469 1.00 0.00 H new ATOM 0 HA GLU A 25 2.702 -1.589 3.247 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.811 -1.192 5.802 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.311 -0.287 5.841 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.480 0.138 3.504 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.002 0.805 5.052 1.00 0.00 H new ATOM 358 N ASP A 26 5.136 -1.672 2.843 1.00 0.00 N ATOM 359 CA ASP A 26 6.523 -1.486 2.455 1.00 0.00 C ATOM 360 C ASP A 26 7.325 -2.781 2.524 1.00 0.00 C ATOM 361 O ASP A 26 6.991 -3.712 3.252 1.00 0.00 O ATOM 362 CB ASP A 26 7.218 -0.395 3.277 1.00 0.00 C ATOM 363 CG ASP A 26 6.542 0.955 3.131 1.00 0.00 C ATOM 364 OD1 ASP A 26 5.530 1.192 3.823 1.00 0.00 O ATOM 365 OD2 ASP A 26 7.025 1.775 2.320 1.00 0.00 O ATOM 0 H ASP A 26 4.550 -2.028 2.087 1.00 0.00 H new ATOM 0 HA ASP A 26 6.493 -1.161 1.415 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.224 -0.684 4.328 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.258 -0.314 2.962 1.00 0.00 H new ATOM 370 N TYR A 27 8.406 -2.802 1.763 1.00 0.00 N ATOM 371 CA TYR A 27 9.311 -3.935 1.706 1.00 0.00 C ATOM 372 C TYR A 27 10.676 -3.450 1.252 1.00 0.00 C ATOM 373 O TYR A 27 10.887 -3.181 0.073 1.00 0.00 O ATOM 374 CB TYR A 27 8.776 -5.029 0.768 1.00 0.00 C ATOM 375 CG TYR A 27 9.537 -5.183 -0.536 1.00 0.00 C ATOM 376 CD1 TYR A 27 9.223 -4.407 -1.643 1.00 0.00 C ATOM 377 CD2 TYR A 27 10.577 -6.097 -0.650 1.00 0.00 C ATOM 378 CE1 TYR A 27 9.919 -4.538 -2.829 1.00 0.00 C ATOM 379 CE2 TYR A 27 11.281 -6.233 -1.833 1.00 0.00 C ATOM 380 CZ TYR A 27 10.948 -5.451 -2.918 1.00 0.00 C ATOM 381 OH TYR A 27 11.645 -5.583 -4.096 1.00 0.00 O ATOM 0 H TYR A 27 8.682 -2.025 1.162 1.00 0.00 H new ATOM 0 HA TYR A 27 9.394 -4.378 2.698 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.795 -5.982 1.297 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.733 -4.812 0.539 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.420 -3.688 -1.576 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.840 -6.711 0.199 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.658 -3.929 -3.682 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.087 -6.948 -1.906 1.00 0.00 H new ATOM 0 HH TYR A 27 12.338 -6.268 -3.991 1.00 0.00 H new ATOM 391 N ARG A 28 11.598 -3.313 2.199 1.00 0.00 N ATOM 392 CA ARG A 28 12.932 -2.841 1.873 1.00 0.00 C ATOM 393 C ARG A 28 12.845 -1.626 0.954 1.00 0.00 C ATOM 394 O ARG A 28 13.631 -1.482 0.019 1.00 0.00 O ATOM 395 CB ARG A 28 13.708 -3.962 1.188 1.00 0.00 C ATOM 396 CG ARG A 28 15.159 -4.041 1.614 1.00 0.00 C ATOM 397 CD ARG A 28 15.659 -5.479 1.653 1.00 0.00 C ATOM 398 NE ARG A 28 15.217 -6.252 0.493 1.00 0.00 N ATOM 399 CZ ARG A 28 14.164 -7.068 0.494 1.00 0.00 C ATOM 400 NH1 ARG A 28 13.418 -7.210 1.585 1.00 0.00 N ATOM 401 NH2 ARG A 28 13.849 -7.741 -0.605 1.00 0.00 N ATOM 0 H ARG A 28 11.446 -3.520 3.186 1.00 0.00 H new ATOM 0 HA ARG A 28 13.449 -2.550 2.787 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.222 -4.914 1.404 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.662 -3.818 0.109 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.772 -3.461 0.924 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.274 -3.589 2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 28 16.748 -5.482 1.695 1.00 0.00 H new ATOM 0 HD3 ARG A 28 15.304 -5.960 2.564 1.00 0.00 H new ATOM 0 HE ARG A 28 15.749 -6.161 -0.372 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.650 -6.691 2.432 1.00 0.00 H new ATOM 0 HH12 ARG A 28 12.614 -7.837 1.575 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.413 -7.633 -1.448 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.043 -8.366 -0.607 1.00 0.00 H new ATOM 415 N ALA A 29 11.844 -0.781 1.212 1.00 0.00 N ATOM 416 CA ALA A 29 11.586 0.407 0.401 1.00 0.00 C ATOM 417 C ALA A 29 10.696 0.023 -0.777 1.00 0.00 C ATOM 418 O ALA A 29 11.092 0.140 -1.938 1.00 0.00 O ATOM 419 CB ALA A 29 12.885 1.046 -0.081 1.00 0.00 C ATOM 0 H ALA A 29 11.192 -0.902 1.987 1.00 0.00 H new ATOM 0 HA ALA A 29 11.075 1.149 1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.656 1.927 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.487 1.339 0.779 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.441 0.329 -0.686 1.00 0.00 H new ATOM 425 N GLY A 30 9.497 -0.461 -0.459 1.00 0.00 N ATOM 426 CA GLY A 30 8.567 -0.888 -1.489 1.00 0.00 C ATOM 427 C GLY A 30 7.107 -0.645 -1.125 1.00 0.00 C ATOM 428 O GLY A 30 6.807 -0.155 -0.041 1.00 0.00 O ATOM 0 H GLY A 30 9.154 -0.565 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.795 -0.361 -2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.713 -1.951 -1.682 1.00 0.00 H new ATOM 432 N ASP A 31 6.201 -0.943 -2.060 1.00 0.00 N ATOM 433 CA ASP A 31 4.765 -0.719 -1.859 1.00 0.00 C ATOM 434 C ASP A 31 4.227 -1.416 -0.608 1.00 0.00 C ATOM 435 O ASP A 31 4.068 -0.757 0.421 1.00 0.00 O ATOM 436 CB ASP A 31 3.968 -1.106 -3.105 1.00 0.00 C ATOM 437 CG ASP A 31 4.696 -0.773 -4.399 1.00 0.00 C ATOM 438 OD1 ASP A 31 5.629 0.057 -4.359 1.00 0.00 O ATOM 439 OD2 ASP A 31 4.330 -1.340 -5.450 1.00 0.00 O ATOM 0 H ASP A 31 6.437 -1.342 -2.968 1.00 0.00 H new ATOM 0 HA ASP A 31 4.634 0.350 -1.692 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.756 -2.175 -3.078 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.008 -0.590 -3.091 1.00 0.00 H new ATOM 444 N MET A 32 3.953 -2.729 -0.638 1.00 0.00 N ATOM 445 CA MET A 32 3.459 -3.481 0.509 1.00 0.00 C ATOM 446 C MET A 32 3.933 -4.915 0.247 1.00 0.00 C ATOM 447 O MET A 32 3.789 -5.420 -0.853 1.00 0.00 O ATOM 448 CB MET A 32 1.929 -3.462 0.582 1.00 0.00 C ATOM 449 CG MET A 32 1.337 -2.166 1.122 1.00 0.00 C ATOM 450 SD MET A 32 -0.437 -1.977 0.806 1.00 0.00 S ATOM 451 CE MET A 32 -0.714 -3.096 -0.565 1.00 0.00 C ATOM 0 H MET A 32 4.072 -3.300 -1.475 1.00 0.00 H new ATOM 0 HA MET A 32 3.821 -3.061 1.448 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.528 -3.641 -0.416 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.598 -4.288 1.212 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.511 -2.120 2.197 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.867 -1.324 0.677 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.762 -3.056 -0.862 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.087 -2.802 -1.407 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.462 -4.112 -0.262 1.00 0.00 H new ATOM 461 N ILE A 33 4.555 -5.534 1.199 1.00 0.00 N ATOM 462 CA ILE A 33 5.105 -6.864 1.004 1.00 0.00 C ATOM 463 C ILE A 33 4.122 -7.953 1.394 1.00 0.00 C ATOM 464 O ILE A 33 3.457 -7.890 2.413 1.00 0.00 O ATOM 465 CB ILE A 33 6.426 -6.965 1.795 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.446 -7.831 1.072 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.194 -7.479 3.199 1.00 0.00 C ATOM 468 CD1 ILE A 33 6.991 -9.241 0.863 1.00 0.00 C ATOM 0 H ILE A 33 4.702 -5.147 2.131 1.00 0.00 H new ATOM 0 HA ILE A 33 5.305 -7.020 -0.056 1.00 0.00 H new ATOM 0 HB ILE A 33 6.831 -5.956 1.867 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.670 -7.383 0.104 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.375 -7.838 1.643 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.146 -7.537 3.727 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.526 -6.800 3.729 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.743 -8.470 3.154 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.768 -9.801 0.342 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.794 -9.707 1.829 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.079 -9.244 0.266 1.00 0.00 H new ATOM 480 N CYS A 34 4.106 -8.994 0.611 1.00 0.00 N ATOM 481 CA CYS A 34 3.274 -10.103 0.925 1.00 0.00 C ATOM 482 C CYS A 34 4.130 -11.217 1.490 1.00 0.00 C ATOM 483 O CYS A 34 4.642 -12.033 0.747 1.00 0.00 O ATOM 484 CB CYS A 34 2.539 -10.493 -0.296 1.00 0.00 C ATOM 485 SG CYS A 34 0.895 -11.148 0.009 1.00 0.00 S ATOM 0 H CYS A 34 4.658 -9.091 -0.241 1.00 0.00 H new ATOM 0 HA CYS A 34 2.535 -9.855 1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.456 -9.624 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.122 -11.241 -0.833 1.00 0.00 H new ATOM 490 N PRO A 35 4.273 -11.257 2.833 1.00 0.00 N ATOM 491 CA PRO A 35 5.089 -12.259 3.554 1.00 0.00 C ATOM 492 C PRO A 35 4.922 -13.677 3.013 1.00 0.00 C ATOM 493 O PRO A 35 5.756 -14.553 3.234 1.00 0.00 O ATOM 494 CB PRO A 35 4.578 -12.163 5.002 1.00 0.00 C ATOM 495 CG PRO A 35 3.449 -11.174 4.989 1.00 0.00 C ATOM 496 CD PRO A 35 3.614 -10.339 3.763 1.00 0.00 C ATOM 0 HA PRO A 35 6.155 -12.056 3.447 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.238 -13.135 5.359 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.372 -11.837 5.673 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.487 -11.687 4.980 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.470 -10.553 5.884 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.655 -9.992 3.378 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.220 -9.453 3.955 1.00 0.00 H new ATOM 504 N GLU A 36 3.874 -13.841 2.261 1.00 0.00 N ATOM 505 CA GLU A 36 3.600 -15.113 1.629 1.00 0.00 C ATOM 506 C GLU A 36 4.239 -15.129 0.276 1.00 0.00 C ATOM 507 O GLU A 36 5.234 -15.817 0.075 1.00 0.00 O ATOM 508 CB GLU A 36 2.129 -15.432 1.561 1.00 0.00 C ATOM 509 CG GLU A 36 1.557 -15.938 2.875 1.00 0.00 C ATOM 510 CD GLU A 36 1.596 -17.448 2.992 1.00 0.00 C ATOM 511 OE1 GLU A 36 2.708 -18.013 3.044 1.00 0.00 O ATOM 512 OE2 GLU A 36 0.511 -18.067 3.039 1.00 0.00 O ATOM 0 H GLU A 36 3.188 -13.112 2.065 1.00 0.00 H new ATOM 0 HA GLU A 36 4.032 -15.902 2.244 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.585 -14.538 1.258 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.964 -16.183 0.789 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.116 -15.500 3.702 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.526 -15.598 2.972 1.00 0.00 H new ATOM 519 N CYS A 37 3.696 -14.390 -0.668 1.00 0.00 N ATOM 520 CA CYS A 37 4.279 -14.378 -1.981 1.00 0.00 C ATOM 521 C CYS A 37 5.174 -13.173 -2.136 1.00 0.00 C ATOM 522 O CYS A 37 5.448 -12.732 -3.251 1.00 0.00 O ATOM 523 CB CYS A 37 3.221 -14.412 -3.082 1.00 0.00 C ATOM 524 SG CYS A 37 1.985 -13.084 -3.024 1.00 0.00 S ATOM 0 H CYS A 37 2.870 -13.804 -0.550 1.00 0.00 H new ATOM 0 HA CYS A 37 4.875 -15.284 -2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.726 -14.372 -4.047 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.702 -15.369 -3.033 1.00 0.00 H new ATOM 0 HG CYS A 37 1.149 -13.226 -4.009 1.00 0.00 H new ATOM 529 N GLY A 38 5.638 -12.654 -0.995 1.00 0.00 N ATOM 530 CA GLY A 38 6.506 -11.512 -0.919 1.00 0.00 C ATOM 531 C GLY A 38 6.461 -10.626 -2.105 1.00 0.00 C ATOM 532 O GLY A 38 7.479 -10.153 -2.615 1.00 0.00 O ATOM 0 H GLY A 38 5.403 -13.040 -0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.243 -10.930 -0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.530 -11.858 -0.779 1.00 0.00 H new ATOM 536 N LEU A 39 5.257 -10.376 -2.499 1.00 0.00 N ATOM 537 CA LEU A 39 4.970 -9.516 -3.587 1.00 0.00 C ATOM 538 C LEU A 39 4.971 -8.105 -3.072 1.00 0.00 C ATOM 539 O LEU A 39 5.261 -7.867 -1.902 1.00 0.00 O ATOM 540 CB LEU A 39 3.586 -9.860 -4.090 1.00 0.00 C ATOM 541 CG LEU A 39 2.460 -9.086 -3.387 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.939 -7.961 -4.257 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.351 -10.009 -3.019 1.00 0.00 C ATOM 0 H LEU A 39 4.428 -10.776 -2.059 1.00 0.00 H new ATOM 0 HA LEU A 39 5.702 -9.624 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.538 -9.660 -5.160 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.417 -10.929 -3.958 1.00 0.00 H new ATOM 0 HG LEU A 39 2.872 -8.645 -2.479 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.144 -7.433 -3.731 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.750 -7.267 -4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.548 -8.372 -5.188 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.560 -9.447 -2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.953 -10.477 -3.919 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.727 -10.780 -2.346 1.00 0.00 H new ATOM 555 N VAL A 40 4.608 -7.177 -3.916 1.00 0.00 N ATOM 556 CA VAL A 40 4.526 -5.807 -3.515 1.00 0.00 C ATOM 557 C VAL A 40 3.248 -5.231 -4.104 1.00 0.00 C ATOM 558 O VAL A 40 2.824 -5.662 -5.178 1.00 0.00 O ATOM 559 CB VAL A 40 5.779 -5.049 -3.968 1.00 0.00 C ATOM 560 CG1 VAL A 40 5.631 -3.557 -3.749 1.00 0.00 C ATOM 561 CG2 VAL A 40 6.983 -5.604 -3.222 1.00 0.00 C ATOM 0 H VAL A 40 4.364 -7.351 -4.891 1.00 0.00 H new ATOM 0 HA VAL A 40 4.487 -5.711 -2.430 1.00 0.00 H new ATOM 0 HB VAL A 40 5.921 -5.193 -5.039 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.537 -3.049 -4.081 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.779 -3.188 -4.320 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.471 -3.359 -2.689 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.882 -5.073 -3.535 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.839 -5.472 -2.150 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.092 -6.665 -3.446 1.00 0.00 H new ATOM 571 N VAL A 41 2.650 -4.239 -3.462 1.00 0.00 N ATOM 572 CA VAL A 41 1.435 -3.630 -4.020 1.00 0.00 C ATOM 573 C VAL A 41 1.337 -2.164 -3.661 1.00 0.00 C ATOM 574 O VAL A 41 1.498 -1.773 -2.506 1.00 0.00 O ATOM 575 CB VAL A 41 0.129 -4.310 -3.559 1.00 0.00 C ATOM 576 CG1 VAL A 41 -1.085 -3.489 -3.974 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.007 -5.715 -4.117 1.00 0.00 C ATOM 0 H VAL A 41 2.969 -3.842 -2.578 1.00 0.00 H new ATOM 0 HA VAL A 41 1.534 -3.764 -5.097 1.00 0.00 H new ATOM 0 HB VAL A 41 0.165 -4.372 -2.471 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.994 -3.988 -3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.027 -2.499 -3.522 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.105 -3.392 -5.059 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.924 -6.164 -3.772 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.009 -5.675 -5.206 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.849 -6.317 -3.774 1.00 0.00 H new ATOM 587 N GLY A 42 1.041 -1.373 -4.669 1.00 0.00 N ATOM 588 CA GLY A 42 0.894 0.039 -4.486 1.00 0.00 C ATOM 589 C GLY A 42 1.873 0.806 -5.340 1.00 0.00 C ATOM 590 O GLY A 42 2.494 0.239 -6.240 1.00 0.00 O ATOM 0 H GLY A 42 0.898 -1.694 -5.626 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.124 0.337 -4.739 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.049 0.290 -3.437 1.00 0.00 H new ATOM 594 N ASP A 43 2.032 2.088 -5.056 1.00 0.00 N ATOM 595 CA ASP A 43 2.965 2.912 -5.804 1.00 0.00 C ATOM 596 C ASP A 43 2.895 4.366 -5.341 1.00 0.00 C ATOM 597 O ASP A 43 3.721 4.811 -4.543 1.00 0.00 O ATOM 598 CB ASP A 43 2.693 2.819 -7.309 1.00 0.00 C ATOM 599 CG ASP A 43 3.834 2.155 -8.058 1.00 0.00 C ATOM 600 OD1 ASP A 43 4.986 2.239 -7.580 1.00 0.00 O ATOM 601 OD2 ASP A 43 3.576 1.550 -9.120 1.00 0.00 O ATOM 0 H ASP A 43 1.529 2.578 -4.316 1.00 0.00 H new ATOM 0 HA ASP A 43 3.970 2.536 -5.614 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.775 2.256 -7.476 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.531 3.820 -7.710 1.00 0.00 H new ATOM 606 N ARG A 44 1.909 5.106 -5.840 1.00 0.00 N ATOM 607 CA ARG A 44 1.744 6.508 -5.466 1.00 0.00 C ATOM 608 C ARG A 44 2.952 7.328 -5.920 1.00 0.00 C ATOM 609 O ARG A 44 4.075 6.827 -5.957 1.00 0.00 O ATOM 610 CB ARG A 44 1.533 6.619 -3.945 1.00 0.00 C ATOM 611 CG ARG A 44 2.151 7.849 -3.286 1.00 0.00 C ATOM 612 CD ARG A 44 2.527 7.568 -1.841 1.00 0.00 C ATOM 613 NE ARG A 44 1.375 7.654 -0.948 1.00 0.00 N ATOM 614 CZ ARG A 44 1.286 7.010 0.216 1.00 0.00 C ATOM 615 NH1 ARG A 44 2.282 6.239 0.637 1.00 0.00 N ATOM 616 NH2 ARG A 44 0.201 7.142 0.965 1.00 0.00 N ATOM 0 H ARG A 44 1.214 4.760 -6.502 1.00 0.00 H new ATOM 0 HA ARG A 44 0.864 6.912 -5.966 1.00 0.00 H new ATOM 0 HB2 ARG A 44 0.462 6.619 -3.743 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.946 5.728 -3.472 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.037 8.156 -3.842 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.446 8.679 -3.326 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.968 6.574 -1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.288 8.279 -1.520 1.00 0.00 H new ATOM 0 HE ARG A 44 0.591 8.242 -1.232 1.00 0.00 H new ATOM 0 HH11 ARG A 44 3.123 6.136 0.069 1.00 0.00 H new ATOM 0 HH12 ARG A 44 2.206 5.750 1.529 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -0.566 7.736 0.651 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.133 6.649 1.855 1.00 0.00 H new ATOM 630 N VAL A 45 2.710 8.592 -6.259 1.00 0.00 N ATOM 631 CA VAL A 45 3.779 9.481 -6.704 1.00 0.00 C ATOM 632 C VAL A 45 3.839 10.743 -5.836 1.00 0.00 C ATOM 633 O VAL A 45 4.496 10.739 -4.800 1.00 0.00 O ATOM 634 CB VAL A 45 3.620 9.874 -8.192 1.00 0.00 C ATOM 635 CG1 VAL A 45 4.436 8.944 -9.078 1.00 0.00 C ATOM 636 CG2 VAL A 45 2.154 9.862 -8.606 1.00 0.00 C ATOM 0 H VAL A 45 1.786 9.022 -6.234 1.00 0.00 H new ATOM 0 HA VAL A 45 4.714 8.931 -6.598 1.00 0.00 H new ATOM 0 HB VAL A 45 3.996 10.889 -8.317 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.313 9.234 -10.121 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.489 9.012 -8.804 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.092 7.919 -8.944 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.070 10.142 -9.656 1.00 0.00 H new ATOM 0 HG22 VAL A 45 1.744 8.862 -8.463 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.598 10.573 -7.996 1.00 0.00 H new ATOM 646 N ILE A 46 3.144 11.805 -6.268 1.00 0.00 N ATOM 647 CA ILE A 46 3.088 13.092 -5.553 1.00 0.00 C ATOM 648 C ILE A 46 4.324 13.376 -4.686 1.00 0.00 C ATOM 649 O ILE A 46 5.025 14.363 -4.910 1.00 0.00 O ATOM 650 CB ILE A 46 1.806 13.206 -4.690 1.00 0.00 C ATOM 651 CG1 ILE A 46 1.730 14.582 -4.020 1.00 0.00 C ATOM 652 CG2 ILE A 46 1.742 12.096 -3.652 1.00 0.00 C ATOM 653 CD1 ILE A 46 0.644 15.470 -4.590 1.00 0.00 C ATOM 0 H ILE A 46 2.600 11.797 -7.131 1.00 0.00 H new ATOM 0 HA ILE A 46 3.069 13.850 -6.336 1.00 0.00 H new ATOM 0 HB ILE A 46 0.945 13.095 -5.349 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.557 14.449 -2.952 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.692 15.083 -4.127 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.832 12.202 -3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.738 11.128 -4.154 1.00 0.00 H new ATOM 0 HG23 ILE A 46 2.610 12.161 -2.996 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.647 16.428 -4.070 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.828 15.633 -5.652 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.325 14.989 -4.459 1.00 0.00 H new ATOM 665 N ASP A 47 4.583 12.522 -3.696 1.00 0.00 N ATOM 666 CA ASP A 47 5.726 12.692 -2.800 1.00 0.00 C ATOM 667 C ASP A 47 5.418 13.726 -1.720 1.00 0.00 C ATOM 668 O ASP A 47 6.025 14.796 -1.674 1.00 0.00 O ATOM 669 CB ASP A 47 6.981 13.103 -3.581 1.00 0.00 C ATOM 670 CG ASP A 47 8.234 12.430 -3.059 1.00 0.00 C ATOM 671 OD1 ASP A 47 8.671 12.776 -1.940 1.00 0.00 O ATOM 672 OD2 ASP A 47 8.779 11.557 -3.766 1.00 0.00 O ATOM 0 H ASP A 47 4.013 11.701 -3.494 1.00 0.00 H new ATOM 0 HA ASP A 47 5.918 11.732 -2.320 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.849 12.852 -4.633 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.103 14.185 -3.524 1.00 0.00 H new ATOM 677 N VAL A 48 4.469 13.393 -0.850 1.00 0.00 N ATOM 678 CA VAL A 48 4.076 14.286 0.233 1.00 0.00 C ATOM 679 C VAL A 48 4.624 13.797 1.570 1.00 0.00 C ATOM 680 O VAL A 48 4.612 12.599 1.856 1.00 0.00 O ATOM 681 CB VAL A 48 2.541 14.414 0.330 1.00 0.00 C ATOM 682 CG1 VAL A 48 1.907 13.068 0.655 1.00 0.00 C ATOM 683 CG2 VAL A 48 2.153 15.459 1.366 1.00 0.00 C ATOM 0 H VAL A 48 3.958 12.510 -0.875 1.00 0.00 H new ATOM 0 HA VAL A 48 4.497 15.266 0.007 1.00 0.00 H new ATOM 0 HB VAL A 48 2.164 14.741 -0.639 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.825 13.181 0.719 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.151 12.352 -0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.291 12.706 1.609 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.067 15.533 1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.544 15.168 2.341 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.570 16.425 1.082 1.00 0.00 H new ATOM 693 N GLY A 49 5.103 14.728 2.386 1.00 0.00 N ATOM 694 CA GLY A 49 5.647 14.369 3.681 1.00 0.00 C ATOM 695 C GLY A 49 6.535 15.453 4.259 1.00 0.00 C ATOM 696 O GLY A 49 7.751 15.286 4.352 1.00 0.00 O ATOM 0 H GLY A 49 5.124 15.725 2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.828 14.168 4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.220 13.446 3.588 1.00 0.00 H new ATOM 700 N SER A 50 5.925 16.568 4.645 1.00 0.00 N ATOM 701 CA SER A 50 6.667 17.687 5.216 1.00 0.00 C ATOM 702 C SER A 50 5.774 18.525 6.125 1.00 0.00 C ATOM 703 O SER A 50 5.215 19.536 5.699 1.00 0.00 O ATOM 704 CB SER A 50 7.249 18.562 4.104 1.00 0.00 C ATOM 705 OG SER A 50 6.226 19.275 3.431 1.00 0.00 O ATOM 0 H SER A 50 4.919 16.722 4.573 1.00 0.00 H new ATOM 0 HA SER A 50 7.484 17.281 5.813 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.968 19.263 4.527 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.792 17.939 3.393 1.00 0.00 H new ATOM 0 HG SER A 50 5.784 19.884 4.059 1.00 0.00 H new ATOM 711 N GLU A 51 5.645 18.099 7.377 1.00 0.00 N ATOM 712 CA GLU A 51 4.819 18.813 8.344 1.00 0.00 C ATOM 713 C GLU A 51 5.660 19.776 9.183 1.00 0.00 C ATOM 714 O GLU A 51 5.236 20.208 10.255 1.00 0.00 O ATOM 715 CB GLU A 51 4.093 17.820 9.256 1.00 0.00 C ATOM 716 CG GLU A 51 2.622 18.142 9.455 1.00 0.00 C ATOM 717 CD GLU A 51 2.168 17.937 10.888 1.00 0.00 C ATOM 718 OE1 GLU A 51 2.705 17.030 11.556 1.00 0.00 O ATOM 719 OE2 GLU A 51 1.278 18.686 11.341 1.00 0.00 O ATOM 0 H GLU A 51 6.101 17.264 7.746 1.00 0.00 H new ATOM 0 HA GLU A 51 4.082 19.396 7.792 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.184 16.819 8.834 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.587 17.803 10.227 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.438 19.176 9.164 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.024 17.514 8.795 1.00 0.00 H new ATOM 726 N TRP A 52 6.850 20.110 8.688 1.00 0.00 N ATOM 727 CA TRP A 52 7.742 21.023 9.394 1.00 0.00 C ATOM 728 C TRP A 52 8.169 20.441 10.738 1.00 0.00 C ATOM 729 O TRP A 52 7.345 19.925 11.493 1.00 0.00 O ATOM 730 CB TRP A 52 7.064 22.379 9.601 1.00 0.00 C ATOM 731 CG TRP A 52 6.549 22.983 8.331 1.00 0.00 C ATOM 732 CD1 TRP A 52 7.283 23.347 7.239 1.00 0.00 C ATOM 733 CD2 TRP A 52 5.185 23.295 8.021 1.00 0.00 C ATOM 734 NE1 TRP A 52 6.460 23.865 6.267 1.00 0.00 N ATOM 735 CE2 TRP A 52 5.167 23.844 6.725 1.00 0.00 C ATOM 736 CE3 TRP A 52 3.978 23.162 8.713 1.00 0.00 C ATOM 737 CZ2 TRP A 52 3.989 24.259 6.108 1.00 0.00 C ATOM 738 CZ3 TRP A 52 2.810 23.575 8.100 1.00 0.00 C ATOM 739 CH2 TRP A 52 2.823 24.117 6.809 1.00 0.00 C ATOM 0 H TRP A 52 7.217 19.762 7.802 1.00 0.00 H new ATOM 0 HA TRP A 52 8.633 21.162 8.782 1.00 0.00 H new ATOM 0 HB2 TRP A 52 6.237 22.261 10.301 1.00 0.00 H new ATOM 0 HB3 TRP A 52 7.774 23.066 10.060 1.00 0.00 H new ATOM 0 HD1 TRP A 52 8.354 23.243 7.151 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.761 24.209 5.355 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.958 22.744 9.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.996 24.678 5.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.872 23.478 8.626 1.00 0.00 H new ATOM 0 HH2 TRP A 52 1.893 24.429 6.357 1.00 0.00 H new ATOM 750 N ARG A 53 9.462 20.531 11.034 1.00 0.00 N ATOM 751 CA ARG A 53 9.998 20.016 12.288 1.00 0.00 C ATOM 752 C ARG A 53 10.391 21.158 13.219 1.00 0.00 C ATOM 753 O ARG A 53 11.408 21.819 13.011 1.00 0.00 O ATOM 754 CB ARG A 53 11.208 19.117 12.018 1.00 0.00 C ATOM 755 CG ARG A 53 10.984 17.664 12.404 1.00 0.00 C ATOM 756 CD ARG A 53 10.735 17.518 13.897 1.00 0.00 C ATOM 757 NE ARG A 53 10.492 16.129 14.279 1.00 0.00 N ATOM 758 CZ ARG A 53 10.495 15.693 15.537 1.00 0.00 C ATOM 759 NH1 ARG A 53 10.726 16.536 16.537 1.00 0.00 N ATOM 760 NH2 ARG A 53 10.264 14.414 15.795 1.00 0.00 N ATOM 0 H ARG A 53 10.158 20.956 10.422 1.00 0.00 H new ATOM 0 HA ARG A 53 9.221 19.427 12.775 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.459 19.168 10.959 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.066 19.502 12.568 1.00 0.00 H new ATOM 0 HG2 ARG A 53 10.133 17.266 11.851 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.854 17.072 12.119 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.595 17.900 14.447 1.00 0.00 H new ATOM 0 HD3 ARG A 53 9.878 18.128 14.183 1.00 0.00 H new ATOM 0 HE ARG A 53 10.309 15.453 13.538 1.00 0.00 H new ATOM 0 HH11 ARG A 53 10.902 17.522 16.343 1.00 0.00 H new ATOM 0 HH12 ARG A 53 10.727 16.198 17.499 1.00 0.00 H new ATOM 0 HH21 ARG A 53 10.084 13.764 15.030 1.00 0.00 H new ATOM 0 HH22 ARG A 53 10.266 14.080 16.759 1.00 0.00 H new ATOM 774 N THR A 54 9.576 21.386 14.245 1.00 0.00 N ATOM 775 CA THR A 54 9.840 22.451 15.206 1.00 0.00 C ATOM 776 C THR A 54 9.109 22.194 16.520 1.00 0.00 C ATOM 777 O THR A 54 8.193 21.375 16.584 1.00 0.00 O ATOM 778 CB THR A 54 9.416 23.802 14.629 1.00 0.00 C ATOM 779 OG1 THR A 54 8.350 23.642 13.710 1.00 0.00 O ATOM 780 CG2 THR A 54 10.536 24.525 13.913 1.00 0.00 C ATOM 0 H THR A 54 8.729 20.849 14.432 1.00 0.00 H new ATOM 0 HA THR A 54 10.911 22.468 15.406 1.00 0.00 H new ATOM 0 HB THR A 54 9.111 24.400 15.488 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.092 24.517 13.353 1.00 0.00 H new ATOM 0 HG21 THR A 54 10.168 25.476 13.528 1.00 0.00 H new ATOM 0 HG22 THR A 54 11.355 24.708 14.609 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.894 23.913 13.085 1.00 0.00 H new ATOM 788 N PHE A 55 9.521 22.902 17.566 1.00 0.00 N ATOM 789 CA PHE A 55 8.907 22.755 18.881 1.00 0.00 C ATOM 790 C PHE A 55 8.796 24.106 19.582 1.00 0.00 C ATOM 791 O PHE A 55 9.227 24.265 20.725 1.00 0.00 O ATOM 792 CB PHE A 55 9.717 21.783 19.742 1.00 0.00 C ATOM 793 CG PHE A 55 11.204 21.989 19.651 1.00 0.00 C ATOM 794 CD1 PHE A 55 11.841 22.905 20.475 1.00 0.00 C ATOM 795 CD2 PHE A 55 11.962 21.270 18.742 1.00 0.00 C ATOM 796 CE1 PHE A 55 13.207 23.098 20.393 1.00 0.00 C ATOM 797 CE2 PHE A 55 13.329 21.459 18.656 1.00 0.00 C ATOM 798 CZ PHE A 55 13.951 22.375 19.482 1.00 0.00 C ATOM 0 H PHE A 55 10.278 23.584 17.529 1.00 0.00 H new ATOM 0 HA PHE A 55 7.903 22.353 18.743 1.00 0.00 H new ATOM 0 HB2 PHE A 55 9.408 21.888 20.782 1.00 0.00 H new ATOM 0 HB3 PHE A 55 9.482 20.762 19.441 1.00 0.00 H new ATOM 0 HD1 PHE A 55 11.263 23.474 21.189 1.00 0.00 H new ATOM 0 HD2 PHE A 55 11.480 20.554 18.093 1.00 0.00 H new ATOM 0 HE1 PHE A 55 13.692 23.813 21.041 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.910 20.891 17.944 1.00 0.00 H new ATOM 0 HZ PHE A 55 15.018 22.525 19.415 1.00 0.00 H new ATOM 808 N SER A 56 8.215 25.080 18.888 1.00 0.00 N ATOM 809 CA SER A 56 8.046 26.422 19.439 1.00 0.00 C ATOM 810 C SER A 56 9.394 27.109 19.622 1.00 0.00 C ATOM 811 O SER A 56 10.305 26.557 20.239 1.00 0.00 O ATOM 812 CB SER A 56 7.304 26.361 20.777 1.00 0.00 C ATOM 813 OG SER A 56 6.505 25.193 20.865 1.00 0.00 O ATOM 0 H SER A 56 7.853 24.965 17.941 1.00 0.00 H new ATOM 0 HA SER A 56 7.455 27.004 18.732 1.00 0.00 H new ATOM 0 HB2 SER A 56 8.023 26.376 21.596 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.675 27.245 20.888 1.00 0.00 H new ATOM 0 HG SER A 56 6.043 25.177 21.729 1.00 0.00 H new ATOM 819 N ASN A 57 9.516 28.317 19.080 1.00 0.00 N ATOM 820 CA ASN A 57 10.753 29.081 19.183 1.00 0.00 C ATOM 821 C ASN A 57 10.924 29.657 20.585 1.00 0.00 C ATOM 822 O ASN A 57 10.115 29.399 21.476 1.00 0.00 O ATOM 823 CB ASN A 57 10.766 30.210 18.150 1.00 0.00 C ATOM 824 CG ASN A 57 12.146 30.447 17.569 1.00 0.00 C ATOM 825 OD1 ASN A 57 13.014 29.576 17.626 1.00 0.00 O ATOM 826 ND2 ASN A 57 12.356 31.632 17.007 1.00 0.00 N ATOM 0 H ASN A 57 8.772 28.788 18.565 1.00 0.00 H new ATOM 0 HA ASN A 57 11.585 28.405 18.985 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.072 29.970 17.344 1.00 0.00 H new ATOM 0 HB3 ASN A 57 10.408 31.128 18.615 1.00 0.00 H new ATOM 0 HD21 ASN A 57 13.266 31.850 16.600 1.00 0.00 H new ATOM 0 HD22 ASN A 57 11.607 32.324 16.982 1.00 0.00 H new ATOM 833 N ASP A 58 11.983 30.438 20.772 1.00 0.00 N ATOM 834 CA ASP A 58 12.261 31.052 22.066 1.00 0.00 C ATOM 835 C ASP A 58 11.540 32.389 22.201 1.00 0.00 C ATOM 836 O ASP A 58 11.139 32.782 23.296 1.00 0.00 O ATOM 837 CB ASP A 58 13.767 31.251 22.246 1.00 0.00 C ATOM 838 CG ASP A 58 14.153 31.460 23.697 1.00 0.00 C ATOM 839 OD1 ASP A 58 13.990 32.593 24.198 1.00 0.00 O ATOM 840 OD2 ASP A 58 14.619 30.492 24.334 1.00 0.00 O ATOM 0 H ASP A 58 12.662 30.661 20.045 1.00 0.00 H new ATOM 0 HA ASP A 58 11.894 30.382 22.844 1.00 0.00 H new ATOM 0 HB2 ASP A 58 14.295 30.382 21.854 1.00 0.00 H new ATOM 0 HB3 ASP A 58 14.090 32.111 21.659 1.00 0.00 H new ATOM 845 N LYS A 59 11.379 33.084 21.079 1.00 0.00 N ATOM 846 CA LYS A 59 10.706 34.377 21.073 1.00 0.00 C ATOM 847 C LYS A 59 9.234 34.222 20.706 1.00 0.00 C ATOM 848 O LYS A 59 8.852 33.281 20.009 1.00 0.00 O ATOM 849 CB LYS A 59 11.395 35.329 20.090 1.00 0.00 C ATOM 850 CG LYS A 59 12.029 36.539 20.760 1.00 0.00 C ATOM 851 CD LYS A 59 13.542 36.537 20.606 1.00 0.00 C ATOM 852 CE LYS A 59 14.177 35.377 21.354 1.00 0.00 C ATOM 853 NZ LYS A 59 14.441 34.217 20.459 1.00 0.00 N ATOM 0 H LYS A 59 11.705 32.773 20.164 1.00 0.00 H new ATOM 0 HA LYS A 59 10.768 34.797 22.077 1.00 0.00 H new ATOM 0 HB2 LYS A 59 12.164 34.781 19.545 1.00 0.00 H new ATOM 0 HB3 LYS A 59 10.665 35.671 19.356 1.00 0.00 H new ATOM 0 HG2 LYS A 59 11.620 37.451 20.326 1.00 0.00 H new ATOM 0 HG3 LYS A 59 11.771 36.546 21.819 1.00 0.00 H new ATOM 0 HD2 LYS A 59 13.801 36.475 19.549 1.00 0.00 H new ATOM 0 HD3 LYS A 59 13.948 37.477 20.979 1.00 0.00 H new ATOM 0 HE2 LYS A 59 15.112 35.706 21.807 1.00 0.00 H new ATOM 0 HE3 LYS A 59 13.521 35.066 22.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 15.249 33.673 20.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 13.600 33.606 20.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 14.659 34.560 19.502 1.00 0.00 H new