USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 440 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 Single : S 13 MET CE :methyl 161:sc= -0.185 (180deg=-1.02) USER MOD Single : S 15 LYS NZ :NH3+ -167:sc=-0.00277 (180deg=-0.0773) USER MOD Single : S 17 ASN : amide:sc= -0.684 X(o=-0.68,f=-0.48) USER MOD Single : S 28 LYS NZ :NH3+ 150:sc= 2.07 (180deg=-0.00964) USER MOD Single : S 31 TYR OH : rot 180:sc= 0 USER MOD Single : S 32 ASN : amide:sc= 0.353 K(o=0.35,f=-2.1!) USER MOD Single : S 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 44 GLN : amide:sc= -5.82! C(o=-5.8!,f=-7.6!) USER MOD Single : S 47 HIS : no HE2:sc= -0.29 K(o=-0.29,f=-6!) USER MOD Single : S 50 SER OG : rot 180:sc= 0.0916 USER MOD Single : S 59 HIS : no HD1:sc= -2.45 K(o=-2.5,f=-3) USER MOD Single : S 63 SER OG : rot -170:sc= 0.239 USER MOD Single : S 65 ASN : amide:sc= -0.605 K(o=-0.6,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 1.785 8.337 -7.250 1.00 0.00 N ATOM 206 CA MET S 13 1.958 7.062 -7.948 1.00 0.00 C ATOM 207 C MET S 13 2.784 6.071 -7.100 1.00 0.00 C ATOM 208 O MET S 13 2.487 4.884 -7.030 1.00 0.00 O ATOM 209 CB MET S 13 2.600 7.273 -9.325 1.00 0.00 C ATOM 210 CG MET S 13 1.734 8.124 -10.266 1.00 0.00 C ATOM 211 SD MET S 13 2.572 8.462 -11.827 1.00 0.00 S ATOM 212 CE MET S 13 2.884 6.773 -12.370 1.00 0.00 C ATOM 0 HA MET S 13 0.970 6.628 -8.100 1.00 0.00 H new ATOM 0 HB2 MET S 13 3.570 7.754 -9.198 1.00 0.00 H new ATOM 0 HB3 MET S 13 2.784 6.303 -9.787 1.00 0.00 H new ATOM 0 HG2 MET S 13 0.795 7.607 -10.462 1.00 0.00 H new ATOM 0 HG3 MET S 13 1.483 9.065 -9.777 1.00 0.00 H new ATOM 0 HE1 MET S 13 3.082 6.766 -13.442 1.00 0.00 H new ATOM 0 HE2 MET S 13 3.748 6.374 -11.839 1.00 0.00 H new ATOM 0 HE3 MET S 13 2.011 6.156 -12.158 1.00 0.00 H new ATOM 222 N ASP S 14 3.789 6.633 -6.394 1.00 0.00 N ATOM 223 CA ASP S 14 4.578 5.810 -5.468 1.00 0.00 C ATOM 224 C ASP S 14 3.673 4.974 -4.532 1.00 0.00 C ATOM 225 O ASP S 14 3.910 3.804 -4.262 1.00 0.00 O ATOM 226 CB ASP S 14 5.503 6.708 -4.632 1.00 0.00 C ATOM 227 CG ASP S 14 6.429 5.877 -3.734 1.00 0.00 C ATOM 228 OD1 ASP S 14 6.267 5.700 -2.565 1.00 0.00 O ATOM 229 OD2 ASP S 14 7.482 5.397 -4.420 1.00 0.00 O ATOM 0 H ASP S 14 4.062 7.614 -6.446 1.00 0.00 H new ATOM 0 HA ASP S 14 5.174 5.117 -6.062 1.00 0.00 H new ATOM 0 HB2 ASP S 14 6.101 7.333 -5.295 1.00 0.00 H new ATOM 0 HB3 ASP S 14 4.903 7.378 -4.017 1.00 0.00 H new ATOM 235 N LYS S 15 2.607 5.655 -4.075 1.00 0.00 N ATOM 236 CA LYS S 15 1.661 5.055 -3.146 1.00 0.00 C ATOM 237 C LYS S 15 1.019 3.794 -3.760 1.00 0.00 C ATOM 238 O LYS S 15 0.904 2.757 -3.114 1.00 0.00 O ATOM 239 CB LYS S 15 0.592 6.096 -2.765 1.00 0.00 C ATOM 240 CG LYS S 15 1.174 7.415 -2.222 1.00 0.00 C ATOM 241 CD LYS S 15 1.402 7.384 -0.704 1.00 0.00 C ATOM 242 CE LYS S 15 0.230 8.020 0.053 1.00 0.00 C ATOM 243 NZ LYS S 15 0.195 9.482 -0.083 1.00 0.00 N ATOM 0 H LYS S 15 2.388 6.616 -4.338 1.00 0.00 H new ATOM 0 HA LYS S 15 2.188 4.745 -2.243 1.00 0.00 H new ATOM 0 HB2 LYS S 15 -0.019 6.313 -3.641 1.00 0.00 H new ATOM 0 HB3 LYS S 15 -0.070 5.665 -2.014 1.00 0.00 H new ATOM 0 HG2 LYS S 15 2.120 7.623 -2.723 1.00 0.00 H new ATOM 0 HG3 LYS S 15 0.497 8.234 -2.467 1.00 0.00 H new ATOM 0 HD2 LYS S 15 1.532 6.353 -0.375 1.00 0.00 H new ATOM 0 HD3 LYS S 15 2.323 7.914 -0.462 1.00 0.00 H new ATOM 0 HE2 LYS S 15 -0.706 7.602 -0.317 1.00 0.00 H new ATOM 0 HE3 LYS S 15 0.300 7.759 1.109 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 -0.468 9.880 0.612 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 1.146 9.869 0.085 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 -0.117 9.734 -1.043 1.00 0.00 H new ATOM 257 N VAL S 16 0.619 3.926 -5.046 1.00 0.00 N ATOM 258 CA VAL S 16 -0.044 2.789 -5.689 1.00 0.00 C ATOM 259 C VAL S 16 0.931 1.601 -5.816 1.00 0.00 C ATOM 260 O VAL S 16 0.579 0.444 -5.617 1.00 0.00 O ATOM 261 CB VAL S 16 -0.731 3.185 -7.022 1.00 0.00 C ATOM 262 CG1 VAL S 16 0.141 3.039 -8.282 1.00 0.00 C ATOM 263 CG2 VAL S 16 -2.028 2.387 -7.219 1.00 0.00 C ATOM 0 H VAL S 16 0.737 4.759 -5.623 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.861 2.457 -5.049 1.00 0.00 H new ATOM 0 HB VAL S 16 -0.933 4.251 -6.915 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -0.432 3.341 -9.158 1.00 0.00 H new ATOM 0 HG12 VAL S 16 1.023 3.673 -8.189 1.00 0.00 H new ATOM 0 HG13 VAL S 16 0.451 2.000 -8.392 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -2.495 2.679 -8.159 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -1.800 1.321 -7.243 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -2.711 2.594 -6.395 1.00 0.00 H new ATOM 273 N ASN S 17 2.192 1.972 -6.110 1.00 0.00 N ATOM 274 CA ASN S 17 3.243 0.963 -6.256 1.00 0.00 C ATOM 275 C ASN S 17 3.390 0.142 -4.959 1.00 0.00 C ATOM 276 O ASN S 17 3.505 -1.079 -4.962 1.00 0.00 O ATOM 277 CB ASN S 17 4.585 1.627 -6.630 1.00 0.00 C ATOM 278 CG ASN S 17 4.526 2.538 -7.870 1.00 0.00 C ATOM 279 OD1 ASN S 17 5.277 3.494 -7.986 1.00 0.00 O ATOM 280 ND2 ASN S 17 3.606 2.210 -8.788 1.00 0.00 N ATOM 0 H ASN S 17 2.496 2.936 -6.247 1.00 0.00 H new ATOM 0 HA ASN S 17 2.958 0.286 -7.061 1.00 0.00 H new ATOM 0 HB2 ASN S 17 4.934 2.214 -5.780 1.00 0.00 H new ATOM 0 HB3 ASN S 17 5.326 0.846 -6.804 1.00 0.00 H new ATOM 0 HD21 ASN S 17 3.508 2.770 -9.635 1.00 0.00 H new ATOM 0 HD22 ASN S 17 3.004 1.400 -8.640 1.00 0.00 H new ATOM 287 N VAL S 18 3.318 0.890 -3.843 1.00 0.00 N ATOM 288 CA VAL S 18 3.405 0.250 -2.532 1.00 0.00 C ATOM 289 C VAL S 18 2.240 -0.730 -2.315 1.00 0.00 C ATOM 290 O VAL S 18 2.373 -1.740 -1.638 1.00 0.00 O ATOM 291 CB VAL S 18 3.407 1.316 -1.423 1.00 0.00 C ATOM 292 CG1 VAL S 18 3.622 0.703 -0.025 1.00 0.00 C ATOM 293 CG2 VAL S 18 4.454 2.404 -1.689 1.00 0.00 C ATOM 0 H VAL S 18 3.204 1.903 -3.826 1.00 0.00 H new ATOM 0 HA VAL S 18 4.337 -0.314 -2.492 1.00 0.00 H new ATOM 0 HB VAL S 18 2.418 1.775 -1.438 1.00 0.00 H new ATOM 0 HG11 VAL S 18 3.616 1.495 0.724 1.00 0.00 H new ATOM 0 HG12 VAL S 18 2.822 -0.005 0.189 1.00 0.00 H new ATOM 0 HG13 VAL S 18 4.581 0.186 0.002 1.00 0.00 H new ATOM 0 HG21 VAL S 18 4.427 3.140 -0.885 1.00 0.00 H new ATOM 0 HG22 VAL S 18 5.445 1.952 -1.734 1.00 0.00 H new ATOM 0 HG23 VAL S 18 4.236 2.895 -2.638 1.00 0.00 H new ATOM 303 N ASP S 19 1.087 -0.382 -2.920 1.00 0.00 N ATOM 304 CA ASP S 19 -0.079 -1.254 -2.785 1.00 0.00 C ATOM 305 C ASP S 19 0.222 -2.635 -3.386 1.00 0.00 C ATOM 306 O ASP S 19 -0.054 -3.666 -2.783 1.00 0.00 O ATOM 307 CB ASP S 19 -1.338 -0.671 -3.450 1.00 0.00 C ATOM 308 CG ASP S 19 -1.674 0.724 -2.924 1.00 0.00 C ATOM 309 OD1 ASP S 19 -1.188 1.221 -1.957 1.00 0.00 O ATOM 310 OD2 ASP S 19 -2.609 1.325 -3.683 1.00 0.00 O ATOM 0 H ASP S 19 0.947 0.458 -3.481 1.00 0.00 H new ATOM 0 HA ASP S 19 -0.283 -1.343 -1.718 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -1.189 -0.625 -4.529 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -2.182 -1.337 -3.273 1.00 0.00 H new ATOM 316 N LEU S 20 0.831 -2.572 -4.586 1.00 0.00 N ATOM 317 CA LEU S 20 1.285 -3.788 -5.258 1.00 0.00 C ATOM 318 C LEU S 20 2.239 -4.577 -4.344 1.00 0.00 C ATOM 319 O LEU S 20 2.038 -5.755 -4.075 1.00 0.00 O ATOM 320 CB LEU S 20 1.877 -3.390 -6.628 1.00 0.00 C ATOM 321 CG LEU S 20 2.871 -4.352 -7.316 1.00 0.00 C ATOM 322 CD1 LEU S 20 4.319 -4.177 -6.825 1.00 0.00 C ATOM 323 CD2 LEU S 20 2.431 -5.824 -7.296 1.00 0.00 C ATOM 0 H LEU S 20 1.014 -1.707 -5.095 1.00 0.00 H new ATOM 0 HA LEU S 20 0.461 -4.474 -5.456 1.00 0.00 H new ATOM 0 HB2 LEU S 20 1.045 -3.230 -7.313 1.00 0.00 H new ATOM 0 HB3 LEU S 20 2.378 -2.430 -6.505 1.00 0.00 H new ATOM 0 HG LEU S 20 2.856 -4.053 -8.364 1.00 0.00 H new ATOM 0 HD11 LEU S 20 4.968 -4.881 -7.346 1.00 0.00 H new ATOM 0 HD12 LEU S 20 4.651 -3.159 -7.028 1.00 0.00 H new ATOM 0 HD13 LEU S 20 4.365 -4.367 -5.753 1.00 0.00 H new ATOM 0 HD21 LEU S 20 3.181 -6.435 -7.798 1.00 0.00 H new ATOM 0 HD22 LEU S 20 2.323 -6.157 -6.264 1.00 0.00 H new ATOM 0 HD23 LEU S 20 1.476 -5.925 -7.812 1.00 0.00 H new ATOM 335 N ALA S 21 3.263 -3.856 -3.854 1.00 0.00 N ATOM 336 CA ALA S 21 4.305 -4.526 -3.078 1.00 0.00 C ATOM 337 C ALA S 21 3.728 -5.227 -1.834 1.00 0.00 C ATOM 338 O ALA S 21 3.908 -6.416 -1.603 1.00 0.00 O ATOM 339 CB ALA S 21 5.371 -3.497 -2.699 1.00 0.00 C ATOM 0 H ALA S 21 3.385 -2.851 -3.977 1.00 0.00 H new ATOM 0 HA ALA S 21 4.757 -5.309 -3.686 1.00 0.00 H new ATOM 0 HB1 ALA S 21 6.156 -3.983 -2.119 1.00 0.00 H new ATOM 0 HB2 ALA S 21 5.801 -3.068 -3.604 1.00 0.00 H new ATOM 0 HB3 ALA S 21 4.917 -2.705 -2.103 1.00 0.00 H new ATOM 345 N ALA S 22 3.001 -4.405 -1.061 1.00 0.00 N ATOM 346 CA ALA S 22 2.387 -4.856 0.177 1.00 0.00 C ATOM 347 C ALA S 22 1.427 -6.033 -0.069 1.00 0.00 C ATOM 348 O ALA S 22 1.339 -6.956 0.726 1.00 0.00 O ATOM 349 CB ALA S 22 1.702 -3.669 0.870 1.00 0.00 C ATOM 0 H ALA S 22 2.829 -3.424 -1.281 1.00 0.00 H new ATOM 0 HA ALA S 22 3.160 -5.236 0.846 1.00 0.00 H new ATOM 0 HB1 ALA S 22 1.241 -4.006 1.798 1.00 0.00 H new ATOM 0 HB2 ALA S 22 2.442 -2.900 1.091 1.00 0.00 H new ATOM 0 HB3 ALA S 22 0.936 -3.257 0.213 1.00 0.00 H new ATOM 355 N ALA S 23 0.670 -5.948 -1.179 1.00 0.00 N ATOM 356 CA ALA S 23 -0.246 -7.046 -1.494 1.00 0.00 C ATOM 357 C ALA S 23 0.533 -8.330 -1.844 1.00 0.00 C ATOM 358 O ALA S 23 0.154 -9.437 -1.481 1.00 0.00 O ATOM 359 CB ALA S 23 -1.186 -6.636 -2.630 1.00 0.00 C ATOM 0 H ALA S 23 0.674 -5.171 -1.839 1.00 0.00 H new ATOM 0 HA ALA S 23 -0.850 -7.262 -0.613 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.863 -7.459 -2.857 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -1.764 -5.763 -2.327 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.601 -6.393 -3.517 1.00 0.00 H new ATOM 365 N GLY S 24 1.683 -8.107 -2.502 1.00 0.00 N ATOM 366 CA GLY S 24 2.613 -9.197 -2.773 1.00 0.00 C ATOM 367 C GLY S 24 3.054 -9.933 -1.495 1.00 0.00 C ATOM 368 O GLY S 24 3.336 -11.119 -1.510 1.00 0.00 O ATOM 0 H GLY S 24 1.981 -7.195 -2.848 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.145 -9.908 -3.454 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.492 -8.801 -3.281 1.00 0.00 H new ATOM 372 N VAL S 25 3.061 -9.195 -0.371 1.00 0.00 N ATOM 373 CA VAL S 25 3.421 -9.830 0.899 1.00 0.00 C ATOM 374 C VAL S 25 2.350 -10.849 1.319 1.00 0.00 C ATOM 375 O VAL S 25 2.642 -11.870 1.924 1.00 0.00 O ATOM 376 CB VAL S 25 3.579 -8.787 2.018 1.00 0.00 C ATOM 377 CG1 VAL S 25 4.266 -9.366 3.269 1.00 0.00 C ATOM 378 CG2 VAL S 25 4.351 -7.566 1.536 1.00 0.00 C ATOM 0 H VAL S 25 2.832 -8.203 -0.318 1.00 0.00 H new ATOM 0 HA VAL S 25 4.373 -10.339 0.747 1.00 0.00 H new ATOM 0 HB VAL S 25 2.568 -8.487 2.294 1.00 0.00 H new ATOM 0 HG11 VAL S 25 4.353 -8.589 4.029 1.00 0.00 H new ATOM 0 HG12 VAL S 25 3.672 -10.192 3.661 1.00 0.00 H new ATOM 0 HG13 VAL S 25 5.260 -9.727 3.004 1.00 0.00 H new ATOM 0 HG21 VAL S 25 4.444 -6.849 2.352 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.344 -7.871 1.205 1.00 0.00 H new ATOM 0 HG23 VAL S 25 3.818 -7.103 0.705 1.00 0.00 H new ATOM 388 N ALA S 26 1.094 -10.519 0.961 1.00 0.00 N ATOM 389 CA ALA S 26 -0.024 -11.399 1.288 1.00 0.00 C ATOM 390 C ALA S 26 0.082 -12.744 0.532 1.00 0.00 C ATOM 391 O ALA S 26 -0.426 -13.778 0.953 1.00 0.00 O ATOM 392 CB ALA S 26 -1.332 -10.676 0.965 1.00 0.00 C ATOM 0 H ALA S 26 0.840 -9.669 0.458 1.00 0.00 H new ATOM 0 HA ALA S 26 0.000 -11.636 2.352 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.175 -11.324 1.205 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.398 -9.762 1.555 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.357 -10.426 -0.096 1.00 0.00 H new ATOM 398 N PHE S 27 0.847 -12.673 -0.578 1.00 0.00 N ATOM 399 CA PHE S 27 1.215 -13.864 -1.339 1.00 0.00 C ATOM 400 C PHE S 27 2.059 -14.852 -0.493 1.00 0.00 C ATOM 401 O PHE S 27 2.305 -15.973 -0.909 1.00 0.00 O ATOM 402 CB PHE S 27 1.963 -13.423 -2.610 1.00 0.00 C ATOM 403 CG PHE S 27 1.970 -14.433 -3.724 1.00 0.00 C ATOM 404 CD1 PHE S 27 2.951 -15.419 -3.782 1.00 0.00 C ATOM 405 CD2 PHE S 27 1.011 -14.377 -4.729 1.00 0.00 C ATOM 406 CE1 PHE S 27 2.983 -16.328 -4.830 1.00 0.00 C ATOM 407 CE2 PHE S 27 1.044 -15.280 -5.783 1.00 0.00 C ATOM 408 CZ PHE S 27 2.030 -16.257 -5.835 1.00 0.00 C ATOM 0 H PHE S 27 1.216 -11.801 -0.958 1.00 0.00 H new ATOM 0 HA PHE S 27 0.311 -14.404 -1.619 1.00 0.00 H new ATOM 0 HB2 PHE S 27 1.512 -12.501 -2.978 1.00 0.00 H new ATOM 0 HB3 PHE S 27 2.994 -13.190 -2.344 1.00 0.00 H new ATOM 0 HD1 PHE S 27 3.696 -15.477 -3.002 1.00 0.00 H new ATOM 0 HD2 PHE S 27 0.236 -13.626 -4.690 1.00 0.00 H new ATOM 0 HE1 PHE S 27 3.748 -17.089 -4.863 1.00 0.00 H new ATOM 0 HE2 PHE S 27 0.301 -15.223 -6.565 1.00 0.00 H new ATOM 0 HZ PHE S 27 2.054 -16.959 -6.655 1.00 0.00 H new ATOM 418 N LYS S 28 2.446 -14.424 0.732 1.00 0.00 N ATOM 419 CA LYS S 28 3.072 -15.322 1.703 1.00 0.00 C ATOM 420 C LYS S 28 2.290 -16.631 1.914 1.00 0.00 C ATOM 421 O LYS S 28 2.870 -17.638 2.289 1.00 0.00 O ATOM 422 CB LYS S 28 3.301 -14.614 3.058 1.00 0.00 C ATOM 423 CG LYS S 28 4.682 -13.947 3.133 1.00 0.00 C ATOM 424 CD LYS S 28 5.802 -14.990 3.314 1.00 0.00 C ATOM 425 CE LYS S 28 7.162 -14.510 2.798 1.00 0.00 C ATOM 426 NZ LYS S 28 8.092 -15.603 2.520 1.00 0.00 N ATOM 0 H LYS S 28 2.332 -13.465 1.060 1.00 0.00 H new ATOM 0 HA LYS S 28 4.037 -15.593 1.274 1.00 0.00 H new ATOM 0 HB2 LYS S 28 2.527 -13.862 3.209 1.00 0.00 H new ATOM 0 HB3 LYS S 28 3.204 -15.339 3.866 1.00 0.00 H new ATOM 0 HG2 LYS S 28 4.860 -13.374 2.223 1.00 0.00 H new ATOM 0 HG3 LYS S 28 4.702 -13.242 3.964 1.00 0.00 H new ATOM 0 HD2 LYS S 28 5.889 -15.240 4.371 1.00 0.00 H new ATOM 0 HD3 LYS S 28 5.525 -15.906 2.792 1.00 0.00 H new ATOM 0 HE2 LYS S 28 7.013 -13.928 1.888 1.00 0.00 H new ATOM 0 HE3 LYS S 28 7.607 -13.841 3.535 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 8.735 -15.325 1.752 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 8.645 -15.814 3.375 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 7.558 -16.449 2.235 1.00 0.00 H new ATOM 440 N GLU S 29 0.972 -16.598 1.645 1.00 0.00 N ATOM 441 CA GLU S 29 0.234 -17.855 1.753 1.00 0.00 C ATOM 442 C GLU S 29 0.590 -18.795 0.583 1.00 0.00 C ATOM 443 O GLU S 29 0.715 -19.998 0.751 1.00 0.00 O ATOM 444 CB GLU S 29 -1.274 -17.589 1.840 1.00 0.00 C ATOM 445 CG GLU S 29 -1.731 -17.146 3.243 1.00 0.00 C ATOM 446 CD GLU S 29 -1.275 -15.733 3.637 1.00 0.00 C ATOM 447 OE1 GLU S 29 -1.978 -14.777 3.633 1.00 0.00 O ATOM 448 OE2 GLU S 29 0.006 -15.687 4.047 1.00 0.00 O ATOM 0 H GLU S 29 0.433 -15.776 1.371 1.00 0.00 H new ATOM 0 HA GLU S 29 0.528 -18.358 2.674 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -1.543 -16.819 1.117 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -1.813 -18.493 1.558 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -2.819 -17.191 3.289 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -1.351 -17.856 3.978 1.00 0.00 H new ATOM 456 N ARG S 30 0.789 -18.173 -0.593 1.00 0.00 N ATOM 457 CA ARG S 30 1.271 -18.896 -1.768 1.00 0.00 C ATOM 458 C ARG S 30 2.824 -18.935 -1.802 1.00 0.00 C ATOM 459 O ARG S 30 3.430 -19.081 -2.859 1.00 0.00 O ATOM 460 CB ARG S 30 0.726 -18.238 -3.049 1.00 0.00 C ATOM 461 CG ARG S 30 -0.803 -18.257 -3.210 1.00 0.00 C ATOM 462 CD ARG S 30 -1.200 -18.093 -4.690 1.00 0.00 C ATOM 463 NE ARG S 30 -2.540 -17.539 -4.861 1.00 0.00 N ATOM 464 CZ ARG S 30 -3.669 -18.278 -4.795 1.00 0.00 C ATOM 465 NH1 ARG S 30 -3.601 -19.570 -4.489 1.00 0.00 N ATOM 466 NH2 ARG S 30 -4.843 -17.701 -5.044 1.00 0.00 N ATOM 0 H ARG S 30 0.623 -17.179 -0.748 1.00 0.00 H new ATOM 0 HA ARG S 30 0.910 -19.923 -1.711 1.00 0.00 H new ATOM 0 HB2 ARG S 30 1.063 -17.202 -3.075 1.00 0.00 H new ATOM 0 HB3 ARG S 30 1.170 -18.739 -3.910 1.00 0.00 H new ATOM 0 HG2 ARG S 30 -1.202 -19.195 -2.824 1.00 0.00 H new ATOM 0 HG3 ARG S 30 -1.245 -17.455 -2.619 1.00 0.00 H new ATOM 0 HD2 ARG S 30 -0.478 -17.443 -5.185 1.00 0.00 H new ATOM 0 HD3 ARG S 30 -1.148 -19.063 -5.185 1.00 0.00 H new ATOM 0 HE ARG S 30 -2.629 -16.539 -5.040 1.00 0.00 H new ATOM 0 HH11 ARG S 30 -2.696 -20.003 -4.304 1.00 0.00 H new ATOM 0 HH12 ARG S 30 -4.453 -20.128 -4.439 1.00 0.00 H new ATOM 0 HH21 ARG S 30 -4.884 -16.710 -5.282 1.00 0.00 H new ATOM 0 HH22 ARG S 30 -5.701 -18.250 -4.997 1.00 0.00 H new ATOM 480 N TYR S 31 3.440 -18.848 -0.599 1.00 0.00 N ATOM 481 CA TYR S 31 4.898 -18.932 -0.452 1.00 0.00 C ATOM 482 C TYR S 31 5.472 -20.308 -0.862 1.00 0.00 C ATOM 483 O TYR S 31 6.676 -20.522 -0.891 1.00 0.00 O ATOM 484 CB TYR S 31 5.279 -18.552 0.995 1.00 0.00 C ATOM 485 CG TYR S 31 6.677 -18.949 1.390 1.00 0.00 C ATOM 486 CD1 TYR S 31 7.783 -18.200 1.002 1.00 0.00 C ATOM 487 CD2 TYR S 31 6.874 -20.116 2.122 1.00 0.00 C ATOM 488 CE1 TYR S 31 9.064 -18.617 1.336 1.00 0.00 C ATOM 489 CE2 TYR S 31 8.152 -20.543 2.447 1.00 0.00 C ATOM 490 CZ TYR S 31 9.250 -19.791 2.051 1.00 0.00 C ATOM 491 OH TYR S 31 10.534 -20.191 2.354 1.00 0.00 O ATOM 0 H TYR S 31 2.941 -18.719 0.281 1.00 0.00 H new ATOM 0 HA TYR S 31 5.352 -18.223 -1.144 1.00 0.00 H new ATOM 0 HB2 TYR S 31 5.172 -17.474 1.116 1.00 0.00 H new ATOM 0 HB3 TYR S 31 4.573 -19.021 1.680 1.00 0.00 H new ATOM 0 HD1 TYR S 31 7.644 -17.289 0.438 1.00 0.00 H new ATOM 0 HD2 TYR S 31 6.021 -20.696 2.441 1.00 0.00 H new ATOM 0 HE1 TYR S 31 9.918 -18.026 1.039 1.00 0.00 H new ATOM 0 HE2 TYR S 31 8.293 -21.456 3.006 1.00 0.00 H new ATOM 0 HH TYR S 31 10.505 -21.031 2.859 1.00 0.00 H new ATOM 501 N ASN S 32 4.570 -21.226 -1.245 1.00 0.00 N ATOM 502 CA ASN S 32 5.036 -22.432 -1.928 1.00 0.00 C ATOM 503 C ASN S 32 5.907 -22.076 -3.161 1.00 0.00 C ATOM 504 O ASN S 32 6.759 -22.849 -3.581 1.00 0.00 O ATOM 505 CB ASN S 32 3.840 -23.299 -2.357 1.00 0.00 C ATOM 506 CG ASN S 32 2.842 -23.466 -1.208 1.00 0.00 C ATOM 507 OD1 ASN S 32 2.080 -22.557 -0.910 1.00 0.00 O ATOM 508 ND2 ASN S 32 2.891 -24.641 -0.570 1.00 0.00 N ATOM 0 H ASN S 32 3.562 -21.160 -1.101 1.00 0.00 H new ATOM 0 HA ASN S 32 5.652 -22.997 -1.229 1.00 0.00 H new ATOM 0 HB2 ASN S 32 3.342 -22.841 -3.212 1.00 0.00 H new ATOM 0 HB3 ASN S 32 4.194 -24.278 -2.681 1.00 0.00 H new ATOM 0 HD21 ASN S 32 2.268 -24.820 0.217 1.00 0.00 H new ATOM 0 HD22 ASN S 32 3.552 -25.357 -0.871 1.00 0.00 H new ATOM 515 N MET S 33 5.637 -20.860 -3.691 1.00 0.00 N ATOM 516 CA MET S 33 6.429 -20.253 -4.755 1.00 0.00 C ATOM 517 C MET S 33 7.172 -19.040 -4.137 1.00 0.00 C ATOM 518 O MET S 33 6.857 -18.608 -3.034 1.00 0.00 O ATOM 519 CB MET S 33 5.507 -19.863 -5.934 1.00 0.00 C ATOM 520 CG MET S 33 4.147 -20.583 -5.977 1.00 0.00 C ATOM 521 SD MET S 33 4.276 -22.383 -5.871 1.00 0.00 S ATOM 522 CE MET S 33 4.155 -22.810 -7.612 1.00 0.00 C ATOM 0 H MET S 33 4.857 -20.280 -3.382 1.00 0.00 H new ATOM 0 HA MET S 33 7.167 -20.944 -5.164 1.00 0.00 H new ATOM 0 HB2 MET S 33 5.329 -18.788 -5.893 1.00 0.00 H new ATOM 0 HB3 MET S 33 6.034 -20.063 -6.867 1.00 0.00 H new ATOM 0 HG2 MET S 33 3.529 -20.223 -5.155 1.00 0.00 H new ATOM 0 HG3 MET S 33 3.634 -20.318 -6.902 1.00 0.00 H new ATOM 0 HE1 MET S 33 4.217 -23.892 -7.726 1.00 0.00 H new ATOM 0 HE2 MET S 33 3.203 -22.457 -8.008 1.00 0.00 H new ATOM 0 HE3 MET S 33 4.972 -22.340 -8.160 1.00 0.00 H new ATOM 532 N PRO S 34 8.190 -18.492 -4.856 1.00 0.00 N ATOM 533 CA PRO S 34 9.102 -17.535 -4.232 1.00 0.00 C ATOM 534 C PRO S 34 8.440 -16.166 -3.972 1.00 0.00 C ATOM 535 O PRO S 34 8.154 -15.408 -4.889 1.00 0.00 O ATOM 536 CB PRO S 34 10.248 -17.407 -5.250 1.00 0.00 C ATOM 537 CG PRO S 34 9.633 -17.797 -6.598 1.00 0.00 C ATOM 538 CD PRO S 34 8.505 -18.775 -6.256 1.00 0.00 C ATOM 0 HA PRO S 34 9.431 -17.872 -3.249 1.00 0.00 H new ATOM 0 HB2 PRO S 34 10.640 -16.390 -5.276 1.00 0.00 H new ATOM 0 HB3 PRO S 34 11.079 -18.063 -4.992 1.00 0.00 H new ATOM 0 HG2 PRO S 34 9.250 -16.922 -7.124 1.00 0.00 H new ATOM 0 HG3 PRO S 34 10.373 -18.262 -7.249 1.00 0.00 H new ATOM 0 HD2 PRO S 34 7.637 -18.621 -6.897 1.00 0.00 H new ATOM 0 HD3 PRO S 34 8.821 -19.809 -6.391 1.00 0.00 H new ATOM 546 N VAL S 35 8.270 -15.881 -2.666 1.00 0.00 N ATOM 547 CA VAL S 35 7.823 -14.562 -2.226 1.00 0.00 C ATOM 548 C VAL S 35 8.614 -14.176 -0.961 1.00 0.00 C ATOM 549 O VAL S 35 8.569 -14.842 0.076 1.00 0.00 O ATOM 550 CB VAL S 35 6.297 -14.550 -2.004 1.00 0.00 C ATOM 551 CG1 VAL S 35 5.845 -15.493 -0.886 1.00 0.00 C ATOM 552 CG2 VAL S 35 5.748 -13.133 -1.777 1.00 0.00 C ATOM 0 H VAL S 35 8.436 -16.545 -1.910 1.00 0.00 H new ATOM 0 HA VAL S 35 8.020 -13.815 -2.995 1.00 0.00 H new ATOM 0 HB VAL S 35 5.870 -14.928 -2.933 1.00 0.00 H new ATOM 0 HG11 VAL S 35 4.762 -15.438 -0.780 1.00 0.00 H new ATOM 0 HG12 VAL S 35 6.134 -16.515 -1.133 1.00 0.00 H new ATOM 0 HG13 VAL S 35 6.317 -15.198 0.051 1.00 0.00 H new ATOM 0 HG21 VAL S 35 4.670 -13.180 -1.626 1.00 0.00 H new ATOM 0 HG22 VAL S 35 6.219 -12.697 -0.896 1.00 0.00 H new ATOM 0 HG23 VAL S 35 5.965 -12.515 -2.648 1.00 0.00 H new ATOM 562 N ILE S 36 9.345 -13.058 -1.118 1.00 0.00 N ATOM 563 CA ILE S 36 10.146 -12.515 -0.031 1.00 0.00 C ATOM 564 C ILE S 36 9.391 -11.323 0.585 1.00 0.00 C ATOM 565 O ILE S 36 9.417 -10.211 0.078 1.00 0.00 O ATOM 566 CB ILE S 36 11.541 -12.107 -0.550 1.00 0.00 C ATOM 567 CG1 ILE S 36 12.217 -13.273 -1.301 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.420 -11.610 0.606 1.00 0.00 C ATOM 569 CD1 ILE S 36 13.726 -13.088 -1.514 1.00 0.00 C ATOM 0 H ILE S 36 9.391 -12.523 -1.985 1.00 0.00 H new ATOM 0 HA ILE S 36 10.301 -13.268 0.742 1.00 0.00 H new ATOM 0 HB ILE S 36 11.415 -11.288 -1.259 1.00 0.00 H new ATOM 0 HG12 ILE S 36 12.049 -14.195 -0.745 1.00 0.00 H new ATOM 0 HG13 ILE S 36 11.736 -13.394 -2.271 1.00 0.00 H new ATOM 0 HG21 ILE S 36 13.400 -11.327 0.222 1.00 0.00 H new ATOM 0 HG22 ILE S 36 11.950 -10.745 1.075 1.00 0.00 H new ATOM 0 HG23 ILE S 36 12.535 -12.405 1.343 1.00 0.00 H new ATOM 0 HD11 ILE S 36 14.126 -13.949 -2.048 1.00 0.00 H new ATOM 0 HD12 ILE S 36 13.903 -12.185 -2.098 1.00 0.00 H new ATOM 0 HD13 ILE S 36 14.222 -12.998 -0.547 1.00 0.00 H new ATOM 581 N ALA S 37 8.749 -11.622 1.731 1.00 0.00 N ATOM 582 CA ALA S 37 8.014 -10.580 2.445 1.00 0.00 C ATOM 583 C ALA S 37 8.957 -9.459 2.907 1.00 0.00 C ATOM 584 O ALA S 37 8.699 -8.287 2.696 1.00 0.00 O ATOM 585 CB ALA S 37 7.281 -11.174 3.652 1.00 0.00 C ATOM 0 H ALA S 37 8.727 -12.545 2.164 1.00 0.00 H new ATOM 0 HA ALA S 37 7.283 -10.155 1.758 1.00 0.00 H new ATOM 0 HB1 ALA S 37 6.739 -10.385 4.173 1.00 0.00 H new ATOM 0 HB2 ALA S 37 6.578 -11.934 3.313 1.00 0.00 H new ATOM 0 HB3 ALA S 37 8.004 -11.626 4.331 1.00 0.00 H new ATOM 591 N GLU S 38 10.072 -9.881 3.537 1.00 0.00 N ATOM 592 CA GLU S 38 11.014 -8.922 4.127 1.00 0.00 C ATOM 593 C GLU S 38 11.450 -7.816 3.134 1.00 0.00 C ATOM 594 O GLU S 38 11.591 -6.646 3.477 1.00 0.00 O ATOM 595 CB GLU S 38 12.228 -9.678 4.703 1.00 0.00 C ATOM 596 CG GLU S 38 12.926 -10.611 3.696 1.00 0.00 C ATOM 597 CD GLU S 38 14.114 -11.336 4.334 1.00 0.00 C ATOM 598 OE1 GLU S 38 14.040 -12.008 5.312 1.00 0.00 O ATOM 599 OE2 GLU S 38 15.256 -11.135 3.649 1.00 0.00 O ATOM 0 H GLU S 38 10.335 -10.860 3.647 1.00 0.00 H new ATOM 0 HA GLU S 38 10.498 -8.403 4.935 1.00 0.00 H new ATOM 0 HB2 GLU S 38 12.953 -8.952 5.071 1.00 0.00 H new ATOM 0 HB3 GLU S 38 11.902 -10.266 5.561 1.00 0.00 H new ATOM 0 HG2 GLU S 38 12.211 -11.343 3.320 1.00 0.00 H new ATOM 0 HG3 GLU S 38 13.269 -10.032 2.839 1.00 0.00 H new ATOM 607 N ALA S 39 11.619 -8.264 1.875 1.00 0.00 N ATOM 608 CA ALA S 39 12.066 -7.382 0.806 1.00 0.00 C ATOM 609 C ALA S 39 11.114 -6.190 0.627 1.00 0.00 C ATOM 610 O ALA S 39 11.534 -5.100 0.267 1.00 0.00 O ATOM 611 CB ALA S 39 12.193 -8.180 -0.496 1.00 0.00 C ATOM 0 H ALA S 39 11.451 -9.227 1.585 1.00 0.00 H new ATOM 0 HA ALA S 39 13.042 -6.977 1.074 1.00 0.00 H new ATOM 0 HB1 ALA S 39 12.528 -7.520 -1.296 1.00 0.00 H new ATOM 0 HB2 ALA S 39 12.918 -8.983 -0.361 1.00 0.00 H new ATOM 0 HB3 ALA S 39 11.224 -8.606 -0.758 1.00 0.00 H new ATOM 617 N VAL S 40 9.826 -6.434 0.935 1.00 0.00 N ATOM 618 CA VAL S 40 8.833 -5.373 0.823 1.00 0.00 C ATOM 619 C VAL S 40 9.200 -4.163 1.709 1.00 0.00 C ATOM 620 O VAL S 40 9.101 -3.010 1.314 1.00 0.00 O ATOM 621 CB VAL S 40 7.430 -5.922 1.166 1.00 0.00 C ATOM 622 CG1 VAL S 40 7.086 -5.871 2.673 1.00 0.00 C ATOM 623 CG2 VAL S 40 6.371 -5.205 0.319 1.00 0.00 C ATOM 0 H VAL S 40 9.465 -7.333 1.254 1.00 0.00 H new ATOM 0 HA VAL S 40 8.820 -5.019 -0.208 1.00 0.00 H new ATOM 0 HB VAL S 40 7.436 -6.983 0.918 1.00 0.00 H new ATOM 0 HG11 VAL S 40 6.086 -6.274 2.832 1.00 0.00 H new ATOM 0 HG12 VAL S 40 7.809 -6.465 3.232 1.00 0.00 H new ATOM 0 HG13 VAL S 40 7.120 -4.838 3.019 1.00 0.00 H new ATOM 0 HG21 VAL S 40 5.383 -5.595 0.564 1.00 0.00 H new ATOM 0 HG22 VAL S 40 6.401 -4.136 0.528 1.00 0.00 H new ATOM 0 HG23 VAL S 40 6.575 -5.374 -0.738 1.00 0.00 H new ATOM 633 N GLU S 41 9.625 -4.501 2.944 1.00 0.00 N ATOM 634 CA GLU S 41 9.876 -3.459 3.930 1.00 0.00 C ATOM 635 C GLU S 41 11.103 -2.646 3.509 1.00 0.00 C ATOM 636 O GLU S 41 11.193 -1.446 3.719 1.00 0.00 O ATOM 637 CB GLU S 41 10.088 -4.086 5.318 1.00 0.00 C ATOM 638 CG GLU S 41 8.771 -4.474 6.010 1.00 0.00 C ATOM 639 CD GLU S 41 9.057 -5.025 7.414 1.00 0.00 C ATOM 640 OE1 GLU S 41 9.993 -5.704 7.690 1.00 0.00 O ATOM 641 OE2 GLU S 41 8.148 -4.613 8.327 1.00 0.00 O ATOM 0 H GLU S 41 9.793 -5.455 3.264 1.00 0.00 H new ATOM 0 HA GLU S 41 9.014 -2.794 3.985 1.00 0.00 H new ATOM 0 HB2 GLU S 41 10.714 -4.972 5.218 1.00 0.00 H new ATOM 0 HB3 GLU S 41 10.630 -3.382 5.950 1.00 0.00 H new ATOM 0 HG2 GLU S 41 8.117 -3.605 6.078 1.00 0.00 H new ATOM 0 HG3 GLU S 41 8.246 -5.223 5.417 1.00 0.00 H new ATOM 649 N ARG S 42 12.024 -3.391 2.878 1.00 0.00 N ATOM 650 CA ARG S 42 13.224 -2.763 2.355 1.00 0.00 C ATOM 651 C ARG S 42 12.899 -1.892 1.123 1.00 0.00 C ATOM 652 O ARG S 42 13.502 -0.853 0.895 1.00 0.00 O ATOM 653 CB ARG S 42 14.238 -3.862 2.017 1.00 0.00 C ATOM 654 CG ARG S 42 14.583 -4.740 3.238 1.00 0.00 C ATOM 655 CD ARG S 42 15.608 -5.848 2.942 1.00 0.00 C ATOM 656 NE ARG S 42 16.624 -5.410 1.989 1.00 0.00 N ATOM 657 CZ ARG S 42 17.584 -4.505 2.284 1.00 0.00 C ATOM 658 NH1 ARG S 42 17.708 -4.040 3.524 1.00 0.00 N ATOM 659 NH2 ARG S 42 18.395 -4.079 1.319 1.00 0.00 N ATOM 0 H ARG S 42 11.957 -4.397 2.726 1.00 0.00 H new ATOM 0 HA ARG S 42 13.652 -2.097 3.105 1.00 0.00 H new ATOM 0 HB2 ARG S 42 13.837 -4.491 1.222 1.00 0.00 H new ATOM 0 HB3 ARG S 42 15.150 -3.405 1.632 1.00 0.00 H new ATOM 0 HG2 ARG S 42 14.971 -4.103 4.033 1.00 0.00 H new ATOM 0 HG3 ARG S 42 13.668 -5.197 3.614 1.00 0.00 H new ATOM 0 HD2 ARG S 42 16.090 -6.154 3.871 1.00 0.00 H new ATOM 0 HD3 ARG S 42 15.092 -6.723 2.546 1.00 0.00 H new ATOM 0 HE ARG S 42 16.609 -5.808 1.050 1.00 0.00 H new ATOM 0 HH11 ARG S 42 17.077 -4.366 4.256 1.00 0.00 H new ATOM 0 HH12 ARG S 42 18.434 -3.357 3.742 1.00 0.00 H new ATOM 0 HH21 ARG S 42 18.289 -4.435 0.369 1.00 0.00 H new ATOM 0 HH22 ARG S 42 19.123 -3.396 1.529 1.00 0.00 H new ATOM 673 N GLU S 43 11.908 -2.384 0.358 1.00 0.00 N ATOM 674 CA GLU S 43 11.505 -1.737 -0.883 1.00 0.00 C ATOM 675 C GLU S 43 10.699 -0.456 -0.618 1.00 0.00 C ATOM 676 O GLU S 43 10.706 0.461 -1.429 1.00 0.00 O ATOM 677 CB GLU S 43 10.688 -2.735 -1.733 1.00 0.00 C ATOM 678 CG GLU S 43 10.046 -2.132 -2.999 1.00 0.00 C ATOM 679 CD GLU S 43 11.066 -1.382 -3.863 1.00 0.00 C ATOM 680 OE1 GLU S 43 12.218 -1.675 -3.953 1.00 0.00 O ATOM 681 OE2 GLU S 43 10.512 -0.327 -4.488 1.00 0.00 O ATOM 0 H GLU S 43 11.379 -3.226 0.585 1.00 0.00 H new ATOM 0 HA GLU S 43 12.400 -1.441 -1.430 1.00 0.00 H new ATOM 0 HB2 GLU S 43 11.340 -3.557 -2.029 1.00 0.00 H new ATOM 0 HB3 GLU S 43 9.901 -3.161 -1.111 1.00 0.00 H new ATOM 0 HG2 GLU S 43 9.589 -2.928 -3.587 1.00 0.00 H new ATOM 0 HG3 GLU S 43 9.246 -1.450 -2.710 1.00 0.00 H new ATOM 689 N GLN S 44 9.983 -0.450 0.522 1.00 0.00 N ATOM 690 CA GLN S 44 9.062 0.645 0.818 1.00 0.00 C ATOM 691 C GLN S 44 9.511 1.396 2.102 1.00 0.00 C ATOM 692 O GLN S 44 9.131 1.031 3.208 1.00 0.00 O ATOM 693 CB GLN S 44 7.634 0.074 0.937 1.00 0.00 C ATOM 694 CG GLN S 44 7.199 -0.884 -0.198 1.00 0.00 C ATOM 695 CD GLN S 44 7.096 -0.287 -1.613 1.00 0.00 C ATOM 696 OE1 GLN S 44 6.848 -1.004 -2.567 1.00 0.00 O ATOM 697 NE2 GLN S 44 7.292 1.025 -1.736 1.00 0.00 N ATOM 0 H GLN S 44 10.027 -1.178 1.235 1.00 0.00 H new ATOM 0 HA GLN S 44 9.069 1.378 0.011 1.00 0.00 H new ATOM 0 HB2 GLN S 44 7.552 -0.456 1.886 1.00 0.00 H new ATOM 0 HB3 GLN S 44 6.931 0.906 0.975 1.00 0.00 H new ATOM 0 HG2 GLN S 44 7.905 -1.714 -0.231 1.00 0.00 H new ATOM 0 HG3 GLN S 44 6.227 -1.302 0.065 1.00 0.00 H new ATOM 0 HE21 GLN S 44 7.497 1.589 -0.912 1.00 0.00 H new ATOM 0 HE22 GLN S 44 7.237 1.465 -2.655 1.00 0.00 H new ATOM 706 N PRO S 45 10.326 2.482 1.919 1.00 0.00 N ATOM 707 CA PRO S 45 10.873 3.248 3.041 1.00 0.00 C ATOM 708 C PRO S 45 9.852 3.771 4.070 1.00 0.00 C ATOM 709 O PRO S 45 8.713 4.093 3.745 1.00 0.00 O ATOM 710 CB PRO S 45 11.644 4.422 2.403 1.00 0.00 C ATOM 711 CG PRO S 45 11.794 4.087 0.916 1.00 0.00 C ATOM 712 CD PRO S 45 10.778 2.983 0.619 1.00 0.00 C ATOM 0 HA PRO S 45 11.495 2.578 3.635 1.00 0.00 H new ATOM 0 HB2 PRO S 45 11.104 5.359 2.537 1.00 0.00 H new ATOM 0 HB3 PRO S 45 12.620 4.546 2.873 1.00 0.00 H new ATOM 0 HG2 PRO S 45 11.605 4.965 0.299 1.00 0.00 H new ATOM 0 HG3 PRO S 45 12.807 3.753 0.693 1.00 0.00 H new ATOM 0 HD2 PRO S 45 9.941 3.371 0.039 1.00 0.00 H new ATOM 0 HD3 PRO S 45 11.231 2.185 0.031 1.00 0.00 H new ATOM 720 N GLU S 46 10.364 3.919 5.310 1.00 0.00 N ATOM 721 CA GLU S 46 9.562 4.389 6.442 1.00 0.00 C ATOM 722 C GLU S 46 8.728 5.661 6.153 1.00 0.00 C ATOM 723 O GLU S 46 7.723 5.886 6.810 1.00 0.00 O ATOM 724 CB GLU S 46 10.460 4.536 7.693 1.00 0.00 C ATOM 725 CG GLU S 46 9.871 5.372 8.854 1.00 0.00 C ATOM 726 CD GLU S 46 9.994 6.881 8.578 1.00 0.00 C ATOM 727 OE1 GLU S 46 10.651 7.343 7.698 1.00 0.00 O ATOM 728 OE2 GLU S 46 9.225 7.620 9.398 1.00 0.00 O ATOM 0 H GLU S 46 11.336 3.717 5.546 1.00 0.00 H new ATOM 0 HA GLU S 46 8.808 3.626 6.635 1.00 0.00 H new ATOM 0 HB2 GLU S 46 10.691 3.540 8.069 1.00 0.00 H new ATOM 0 HB3 GLU S 46 11.404 4.988 7.388 1.00 0.00 H new ATOM 0 HG2 GLU S 46 8.822 5.111 8.997 1.00 0.00 H new ATOM 0 HG3 GLU S 46 10.390 5.127 9.781 1.00 0.00 H new ATOM 736 N HIS S 47 9.149 6.473 5.160 1.00 0.00 N ATOM 737 CA HIS S 47 8.439 7.734 4.901 1.00 0.00 C ATOM 738 C HIS S 47 6.917 7.561 4.668 1.00 0.00 C ATOM 739 O HIS S 47 6.145 8.491 4.846 1.00 0.00 O ATOM 740 CB HIS S 47 9.092 8.501 3.733 1.00 0.00 C ATOM 741 CG HIS S 47 8.955 7.791 2.396 1.00 0.00 C ATOM 742 ND1 HIS S 47 8.853 6.451 2.227 1.00 0.00 N ATOM 743 CD2 HIS S 47 8.926 8.392 1.123 1.00 0.00 C ATOM 744 CE1 HIS S 47 8.767 6.249 0.900 1.00 0.00 C ATOM 745 NE2 HIS S 47 8.808 7.401 0.207 1.00 0.00 N ATOM 0 H HIS S 47 9.944 6.286 4.549 1.00 0.00 H new ATOM 0 HA HIS S 47 8.534 8.323 5.813 1.00 0.00 H new ATOM 0 HB2 HIS S 47 8.640 9.490 3.659 1.00 0.00 H new ATOM 0 HB3 HIS S 47 10.150 8.649 3.951 1.00 0.00 H new ATOM 0 HD1 HIS S 47 8.843 5.739 2.958 1.00 0.00 H new ATOM 0 HD2 HIS S 47 8.987 9.450 0.915 1.00 0.00 H new ATOM 0 HE1 HIS S 47 8.676 5.274 0.444 1.00 0.00 H new ATOM 754 N LEU S 48 6.535 6.335 4.254 1.00 0.00 N ATOM 755 CA LEU S 48 5.134 6.031 3.970 1.00 0.00 C ATOM 756 C LEU S 48 4.572 4.963 4.929 1.00 0.00 C ATOM 757 O LEU S 48 3.639 4.241 4.600 1.00 0.00 O ATOM 758 CB LEU S 48 5.028 5.613 2.496 1.00 0.00 C ATOM 759 CG LEU S 48 5.901 4.417 2.069 1.00 0.00 C ATOM 760 CD1 LEU S 48 5.435 3.077 2.657 1.00 0.00 C ATOM 761 CD2 LEU S 48 5.943 4.339 0.547 1.00 0.00 C ATOM 0 H LEU S 48 7.175 5.554 4.113 1.00 0.00 H new ATOM 0 HA LEU S 48 4.520 6.916 4.138 1.00 0.00 H new ATOM 0 HB2 LEU S 48 3.987 5.373 2.281 1.00 0.00 H new ATOM 0 HB3 LEU S 48 5.292 6.470 1.876 1.00 0.00 H new ATOM 0 HG LEU S 48 6.899 4.592 2.470 1.00 0.00 H new ATOM 0 HD11 LEU S 48 6.095 2.280 2.314 1.00 0.00 H new ATOM 0 HD12 LEU S 48 5.462 3.128 3.745 1.00 0.00 H new ATOM 0 HD13 LEU S 48 4.416 2.870 2.329 1.00 0.00 H new ATOM 0 HD21 LEU S 48 6.560 3.494 0.243 1.00 0.00 H new ATOM 0 HD22 LEU S 48 4.932 4.208 0.161 1.00 0.00 H new ATOM 0 HD23 LEU S 48 6.367 5.260 0.147 1.00 0.00 H new ATOM 773 N ARG S 49 5.189 4.873 6.124 1.00 0.00 N ATOM 774 CA ARG S 49 4.893 3.768 7.042 1.00 0.00 C ATOM 775 C ARG S 49 3.392 3.642 7.379 1.00 0.00 C ATOM 776 O ARG S 49 2.881 2.551 7.617 1.00 0.00 O ATOM 777 CB ARG S 49 5.742 3.893 8.330 1.00 0.00 C ATOM 778 CG ARG S 49 6.746 2.740 8.475 1.00 0.00 C ATOM 779 CD ARG S 49 6.068 1.446 8.932 1.00 0.00 C ATOM 780 NE ARG S 49 6.823 0.282 8.483 1.00 0.00 N ATOM 781 CZ ARG S 49 6.826 -0.926 9.095 1.00 0.00 C ATOM 782 NH1 ARG S 49 6.290 -1.085 10.305 1.00 0.00 N ATOM 783 NH2 ARG S 49 7.365 -1.958 8.454 1.00 0.00 N ATOM 0 H ARG S 49 5.881 5.540 6.466 1.00 0.00 H new ATOM 0 HA ARG S 49 5.164 2.849 6.523 1.00 0.00 H new ATOM 0 HB2 ARG S 49 6.279 4.841 8.319 1.00 0.00 H new ATOM 0 HB3 ARG S 49 5.083 3.910 9.198 1.00 0.00 H new ATOM 0 HG2 ARG S 49 7.245 2.571 7.521 1.00 0.00 H new ATOM 0 HG3 ARG S 49 7.517 3.019 9.193 1.00 0.00 H new ATOM 0 HD2 ARG S 49 5.987 1.436 10.019 1.00 0.00 H new ATOM 0 HD3 ARG S 49 5.053 1.402 8.537 1.00 0.00 H new ATOM 0 HE ARG S 49 7.393 0.386 7.643 1.00 0.00 H new ATOM 0 HH11 ARG S 49 5.869 -0.290 10.785 1.00 0.00 H new ATOM 0 HH12 ARG S 49 6.301 -2.002 10.751 1.00 0.00 H new ATOM 0 HH21 ARG S 49 7.763 -1.829 7.524 1.00 0.00 H new ATOM 0 HH22 ARG S 49 7.380 -2.879 8.892 1.00 0.00 H new ATOM 797 N SER S 50 2.745 4.819 7.369 1.00 0.00 N ATOM 798 CA SER S 50 1.315 4.957 7.580 1.00 0.00 C ATOM 799 C SER S 50 0.532 4.309 6.425 1.00 0.00 C ATOM 800 O SER S 50 -0.383 3.521 6.623 1.00 0.00 O ATOM 801 CB SER S 50 1.053 6.465 7.631 1.00 0.00 C ATOM 802 OG SER S 50 1.833 7.069 6.600 1.00 0.00 O ATOM 0 H SER S 50 3.218 5.709 7.211 1.00 0.00 H new ATOM 0 HA SER S 50 0.992 4.460 8.495 1.00 0.00 H new ATOM 0 HB2 SER S 50 -0.006 6.676 7.484 1.00 0.00 H new ATOM 0 HB3 SER S 50 1.326 6.869 8.606 1.00 0.00 H new ATOM 0 HG SER S 50 1.686 8.038 6.604 1.00 0.00 H new ATOM 808 N TRP S 51 0.968 4.677 5.207 1.00 0.00 N ATOM 809 CA TRP S 51 0.368 4.148 3.986 1.00 0.00 C ATOM 810 C TRP S 51 0.446 2.614 3.973 1.00 0.00 C ATOM 811 O TRP S 51 -0.547 1.918 3.794 1.00 0.00 O ATOM 812 CB TRP S 51 1.080 4.746 2.759 1.00 0.00 C ATOM 813 CG TRP S 51 0.428 4.278 1.476 1.00 0.00 C ATOM 814 CD1 TRP S 51 0.994 3.419 0.529 1.00 0.00 C ATOM 815 CD2 TRP S 51 -0.872 4.641 0.968 1.00 0.00 C ATOM 816 NE1 TRP S 51 0.126 3.235 -0.496 1.00 0.00 N ATOM 817 CE2 TRP S 51 -1.039 3.952 -0.259 1.00 0.00 C ATOM 818 CE3 TRP S 51 -1.881 5.428 1.464 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -2.180 4.118 -0.999 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -3.049 5.590 0.716 1.00 0.00 C ATOM 821 CH2 TRP S 51 -3.204 4.925 -0.503 1.00 0.00 C ATOM 0 H TRP S 51 1.731 5.336 5.050 1.00 0.00 H new ATOM 0 HA TRP S 51 -0.684 4.430 3.951 1.00 0.00 H new ATOM 0 HB2 TRP S 51 1.050 5.834 2.811 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.130 4.455 2.765 1.00 0.00 H new ATOM 0 HD1 TRP S 51 1.974 2.970 0.603 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.302 2.657 -1.318 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -1.773 5.916 2.421 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -2.286 3.629 -1.956 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -3.836 6.232 1.082 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -4.120 5.036 -1.064 1.00 0.00 H new ATOM 832 N PHE S 52 1.687 2.140 4.212 1.00 0.00 N ATOM 833 CA PHE S 52 1.917 0.699 4.259 1.00 0.00 C ATOM 834 C PHE S 52 1.018 0.049 5.328 1.00 0.00 C ATOM 835 O PHE S 52 0.441 -1.010 5.116 1.00 0.00 O ATOM 836 CB PHE S 52 3.408 0.395 4.511 1.00 0.00 C ATOM 837 CG PHE S 52 3.774 -1.015 4.111 1.00 0.00 C ATOM 838 CD1 PHE S 52 3.396 -2.104 4.895 1.00 0.00 C ATOM 839 CD2 PHE S 52 4.486 -1.252 2.938 1.00 0.00 C ATOM 840 CE1 PHE S 52 3.706 -3.401 4.508 1.00 0.00 C ATOM 841 CE2 PHE S 52 4.800 -2.548 2.549 1.00 0.00 C ATOM 842 CZ PHE S 52 4.403 -3.622 3.331 1.00 0.00 C ATOM 0 H PHE S 52 2.512 2.718 4.369 1.00 0.00 H new ATOM 0 HA PHE S 52 1.653 0.268 3.293 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.021 1.101 3.952 1.00 0.00 H new ATOM 0 HB3 PHE S 52 3.635 0.543 5.567 1.00 0.00 H new ATOM 0 HD1 PHE S 52 2.855 -1.937 5.815 1.00 0.00 H new ATOM 0 HD2 PHE S 52 4.797 -0.420 2.324 1.00 0.00 H new ATOM 0 HE1 PHE S 52 3.404 -4.236 5.123 1.00 0.00 H new ATOM 0 HE2 PHE S 52 5.353 -2.719 1.637 1.00 0.00 H new ATOM 0 HZ PHE S 52 4.637 -4.630 3.023 1.00 0.00 H new ATOM 852 N ARG S 53 0.918 0.754 6.481 1.00 0.00 N ATOM 853 CA ARG S 53 0.069 0.248 7.557 1.00 0.00 C ATOM 854 C ARG S 53 -1.369 0.030 7.066 1.00 0.00 C ATOM 855 O ARG S 53 -1.897 -1.071 7.110 1.00 0.00 O ATOM 856 CB ARG S 53 0.064 1.180 8.791 1.00 0.00 C ATOM 857 CG ARG S 53 -0.465 0.494 10.073 1.00 0.00 C ATOM 858 CD ARG S 53 0.570 -0.241 10.954 1.00 0.00 C ATOM 859 NE ARG S 53 1.457 -1.109 10.181 1.00 0.00 N ATOM 860 CZ ARG S 53 2.572 -0.652 9.571 1.00 0.00 C ATOM 861 NH1 ARG S 53 3.014 0.569 9.846 1.00 0.00 N ATOM 862 NH2 ARG S 53 3.199 -1.418 8.682 1.00 0.00 N ATOM 0 H ARG S 53 1.396 1.634 6.675 1.00 0.00 H new ATOM 0 HA ARG S 53 0.494 -0.708 7.863 1.00 0.00 H new ATOM 0 HB2 ARG S 53 1.077 1.539 8.971 1.00 0.00 H new ATOM 0 HB3 ARG S 53 -0.550 2.054 8.575 1.00 0.00 H new ATOM 0 HG2 ARG S 53 -0.954 1.252 10.685 1.00 0.00 H new ATOM 0 HG3 ARG S 53 -1.232 -0.224 9.781 1.00 0.00 H new ATOM 0 HD2 ARG S 53 1.168 0.493 11.494 1.00 0.00 H new ATOM 0 HD3 ARG S 53 0.046 -0.837 11.701 1.00 0.00 H new ATOM 0 HE ARG S 53 1.225 -2.099 10.099 1.00 0.00 H new ATOM 0 HH11 ARG S 53 2.512 1.155 10.514 1.00 0.00 H new ATOM 0 HH12 ARG S 53 3.855 0.922 9.390 1.00 0.00 H new ATOM 0 HH21 ARG S 53 2.837 -2.346 8.464 1.00 0.00 H new ATOM 0 HH22 ARG S 53 4.041 -1.077 8.219 1.00 0.00 H new ATOM 876 N GLU S 54 -1.952 1.145 6.590 1.00 0.00 N ATOM 877 CA GLU S 54 -3.359 1.162 6.209 1.00 0.00 C ATOM 878 C GLU S 54 -3.649 0.089 5.145 1.00 0.00 C ATOM 879 O GLU S 54 -4.639 -0.632 5.184 1.00 0.00 O ATOM 880 CB GLU S 54 -3.726 2.572 5.721 1.00 0.00 C ATOM 881 CG GLU S 54 -5.228 2.717 5.427 1.00 0.00 C ATOM 882 CD GLU S 54 -5.627 4.177 5.186 1.00 0.00 C ATOM 883 OE1 GLU S 54 -6.505 4.736 5.759 1.00 0.00 O ATOM 884 OE2 GLU S 54 -4.890 4.760 4.220 1.00 0.00 O ATOM 0 H GLU S 54 -1.468 2.034 6.464 1.00 0.00 H new ATOM 0 HA GLU S 54 -3.980 0.921 7.072 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -3.434 3.302 6.476 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -3.158 2.801 4.819 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -5.485 2.121 4.551 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -5.801 2.318 6.264 1.00 0.00 H new ATOM 892 N ARG S 55 -2.697 0.014 4.202 1.00 0.00 N ATOM 893 CA ARG S 55 -2.797 -0.989 3.156 1.00 0.00 C ATOM 894 C ARG S 55 -2.754 -2.408 3.725 1.00 0.00 C ATOM 895 O ARG S 55 -3.491 -3.265 3.259 1.00 0.00 O ATOM 896 CB ARG S 55 -1.729 -0.722 2.084 1.00 0.00 C ATOM 897 CG ARG S 55 -2.221 0.151 0.913 1.00 0.00 C ATOM 898 CD ARG S 55 -3.029 1.402 1.296 1.00 0.00 C ATOM 899 NE ARG S 55 -4.446 1.087 1.485 1.00 0.00 N ATOM 900 CZ ARG S 55 -5.374 2.033 1.746 1.00 0.00 C ATOM 901 NH1 ARG S 55 -5.011 3.307 1.820 1.00 0.00 N ATOM 902 NH2 ARG S 55 -6.647 1.684 1.931 1.00 0.00 N ATOM 0 H ARG S 55 -1.878 0.619 4.149 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.770 -0.911 2.671 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -0.873 -0.236 2.552 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.378 -1.676 1.690 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -1.354 0.467 0.332 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -2.835 -0.467 0.258 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -2.625 1.831 2.213 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -2.924 2.157 0.517 1.00 0.00 H new ATOM 0 HE ARG S 55 -4.745 0.114 1.417 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -4.035 3.568 1.680 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -5.708 4.025 2.017 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -6.920 0.703 1.875 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -7.348 2.398 2.128 1.00 0.00 H new ATOM 916 N LEU S 56 -1.912 -2.626 4.752 1.00 0.00 N ATOM 917 CA LEU S 56 -1.827 -3.954 5.364 1.00 0.00 C ATOM 918 C LEU S 56 -3.225 -4.519 5.718 1.00 0.00 C ATOM 919 O LEU S 56 -3.518 -5.685 5.479 1.00 0.00 O ATOM 920 CB LEU S 56 -0.830 -3.940 6.550 1.00 0.00 C ATOM 921 CG LEU S 56 -1.430 -3.998 7.976 1.00 0.00 C ATOM 922 CD1 LEU S 56 -1.916 -5.411 8.349 1.00 0.00 C ATOM 923 CD2 LEU S 56 -0.438 -3.466 9.011 1.00 0.00 C ATOM 0 H LEU S 56 -1.300 -1.920 5.162 1.00 0.00 H new ATOM 0 HA LEU S 56 -1.424 -4.654 4.632 1.00 0.00 H new ATOM 0 HB2 LEU S 56 -0.153 -4.786 6.433 1.00 0.00 H new ATOM 0 HB3 LEU S 56 -0.226 -3.036 6.474 1.00 0.00 H new ATOM 0 HG LEU S 56 -2.307 -3.351 7.978 1.00 0.00 H new ATOM 0 HD11 LEU S 56 -2.328 -5.399 9.358 1.00 0.00 H new ATOM 0 HD12 LEU S 56 -2.686 -5.728 7.646 1.00 0.00 H new ATOM 0 HD13 LEU S 56 -1.078 -6.107 8.307 1.00 0.00 H new ATOM 0 HD21 LEU S 56 -0.885 -3.518 10.004 1.00 0.00 H new ATOM 0 HD22 LEU S 56 0.469 -4.070 8.989 1.00 0.00 H new ATOM 0 HD23 LEU S 56 -0.190 -2.430 8.779 1.00 0.00 H new ATOM 935 N ILE S 57 -4.069 -3.615 6.267 1.00 0.00 N ATOM 936 CA ILE S 57 -5.398 -4.024 6.723 1.00 0.00 C ATOM 937 C ILE S 57 -6.312 -4.376 5.529 1.00 0.00 C ATOM 938 O ILE S 57 -7.130 -5.287 5.586 1.00 0.00 O ATOM 939 CB ILE S 57 -6.016 -2.945 7.639 1.00 0.00 C ATOM 940 CG1 ILE S 57 -5.128 -2.688 8.879 1.00 0.00 C ATOM 941 CG2 ILE S 57 -7.441 -3.320 8.079 1.00 0.00 C ATOM 942 CD1 ILE S 57 -4.505 -1.292 8.869 1.00 0.00 C ATOM 0 H ILE S 57 -3.853 -2.627 6.398 1.00 0.00 H new ATOM 0 HA ILE S 57 -5.297 -4.932 7.318 1.00 0.00 H new ATOM 0 HB ILE S 57 -6.072 -2.027 7.054 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -5.726 -2.810 9.782 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -4.336 -3.436 8.917 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -7.841 -2.536 8.722 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -8.077 -3.428 7.200 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -7.417 -4.262 8.627 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -3.891 -1.161 9.760 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -3.884 -1.177 7.981 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -5.295 -0.541 8.859 1.00 0.00 H new ATOM 954 N ALA S 58 -6.113 -3.625 4.435 1.00 0.00 N ATOM 955 CA ALA S 58 -6.901 -3.912 3.239 1.00 0.00 C ATOM 956 C ALA S 58 -6.440 -5.238 2.594 1.00 0.00 C ATOM 957 O ALA S 58 -7.209 -6.023 2.054 1.00 0.00 O ATOM 958 CB ALA S 58 -6.747 -2.735 2.268 1.00 0.00 C ATOM 0 H ALA S 58 -5.449 -2.855 4.357 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.953 -4.030 3.499 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -7.328 -2.929 1.366 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -7.107 -1.822 2.743 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.696 -2.616 2.004 1.00 0.00 H new ATOM 964 N HIS S 59 -5.114 -5.422 2.679 1.00 0.00 N ATOM 965 CA HIS S 59 -4.445 -6.497 1.962 1.00 0.00 C ATOM 966 C HIS S 59 -4.708 -7.842 2.621 1.00 0.00 C ATOM 967 O HIS S 59 -4.884 -8.845 1.946 1.00 0.00 O ATOM 968 CB HIS S 59 -2.942 -6.214 1.911 1.00 0.00 C ATOM 969 CG HIS S 59 -2.653 -5.040 0.999 1.00 0.00 C ATOM 970 ND1 HIS S 59 -1.407 -4.722 0.610 1.00 0.00 N ATOM 971 CD2 HIS S 59 -3.542 -4.120 0.407 1.00 0.00 C ATOM 972 CE1 HIS S 59 -1.532 -3.653 -0.191 1.00 0.00 C ATOM 973 NE2 HIS S 59 -2.808 -3.262 -0.332 1.00 0.00 N ATOM 0 H HIS S 59 -4.492 -4.837 3.238 1.00 0.00 H new ATOM 0 HA HIS S 59 -4.842 -6.542 0.948 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.572 -6.002 2.914 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.412 -7.097 1.555 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -4.616 -4.105 0.524 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -0.698 -3.161 -0.669 1.00 0.00 H new ATOM 0 HE2 HIS S 59 -3.153 -2.477 -0.885 1.00 0.00 H new ATOM 982 N ARG S 60 -4.760 -7.818 3.966 1.00 0.00 N ATOM 983 CA ARG S 60 -5.170 -9.035 4.661 1.00 0.00 C ATOM 984 C ARG S 60 -6.589 -9.450 4.223 1.00 0.00 C ATOM 985 O ARG S 60 -6.845 -10.606 3.929 1.00 0.00 O ATOM 986 CB ARG S 60 -5.044 -8.884 6.186 1.00 0.00 C ATOM 987 CG ARG S 60 -5.829 -7.700 6.767 1.00 0.00 C ATOM 988 CD ARG S 60 -5.642 -7.466 8.269 1.00 0.00 C ATOM 989 NE ARG S 60 -6.046 -8.647 9.027 1.00 0.00 N ATOM 990 CZ ARG S 60 -5.187 -9.620 9.408 1.00 0.00 C ATOM 991 NH1 ARG S 60 -3.887 -9.507 9.149 1.00 0.00 N ATOM 992 NH2 ARG S 60 -5.653 -10.696 10.037 1.00 0.00 N ATOM 0 H ARG S 60 -4.537 -7.017 4.557 1.00 0.00 H new ATOM 0 HA ARG S 60 -4.492 -9.841 4.379 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -5.389 -9.802 6.661 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -3.991 -8.769 6.443 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -5.536 -6.795 6.235 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -6.890 -7.856 6.569 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -4.598 -7.232 8.479 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -6.232 -6.605 8.585 1.00 0.00 H new ATOM 0 HE ARG S 60 -7.029 -8.743 9.283 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -3.534 -8.684 8.661 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -3.243 -10.243 9.438 1.00 0.00 H new ATOM 0 HH21 ARG S 60 -6.651 -10.782 10.228 1.00 0.00 H new ATOM 0 HH22 ARG S 60 -5.012 -11.434 10.328 1.00 0.00 H new ATOM 1006 N LEU S 61 -7.473 -8.435 4.141 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.846 -8.678 3.699 1.00 0.00 C ATOM 1008 C LEU S 61 -8.876 -9.360 2.314 1.00 0.00 C ATOM 1009 O LEU S 61 -9.510 -10.390 2.109 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.626 -7.346 3.726 1.00 0.00 C ATOM 1011 CG LEU S 61 -10.549 -7.238 4.951 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -10.870 -5.777 5.288 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -11.838 -8.044 4.731 1.00 0.00 C ATOM 0 H LEU S 61 -7.261 -7.464 4.371 1.00 0.00 H new ATOM 0 HA LEU S 61 -9.336 -9.372 4.382 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -8.921 -6.514 3.730 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -10.220 -7.256 2.817 1.00 0.00 H new ATOM 0 HG LEU S 61 -10.018 -7.662 5.804 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -11.524 -5.740 6.159 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -9.945 -5.242 5.506 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -11.369 -5.309 4.439 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -12.477 -7.955 5.609 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -12.364 -7.658 3.858 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -11.588 -9.093 4.569 1.00 0.00 H new ATOM 1025 N ALA S 62 -8.110 -8.746 1.394 1.00 0.00 N ATOM 1026 CA ALA S 62 -7.983 -9.314 0.053 1.00 0.00 C ATOM 1027 C ALA S 62 -7.374 -10.733 0.085 1.00 0.00 C ATOM 1028 O ALA S 62 -7.734 -11.613 -0.680 1.00 0.00 O ATOM 1029 CB ALA S 62 -7.120 -8.381 -0.803 1.00 0.00 C ATOM 0 H ALA S 62 -7.588 -7.884 1.552 1.00 0.00 H new ATOM 0 HA ALA S 62 -8.979 -9.404 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -7.019 -8.796 -1.806 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.593 -7.401 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -6.133 -8.281 -0.351 1.00 0.00 H new ATOM 1035 N SER S 63 -6.439 -10.916 1.028 1.00 0.00 N ATOM 1036 CA SER S 63 -5.768 -12.203 1.154 1.00 0.00 C ATOM 1037 C SER S 63 -6.783 -13.315 1.464 1.00 0.00 C ATOM 1038 O SER S 63 -6.808 -14.356 0.821 1.00 0.00 O ATOM 1039 CB SER S 63 -4.698 -12.111 2.252 1.00 0.00 C ATOM 1040 OG SER S 63 -3.878 -13.258 2.342 1.00 0.00 O ATOM 0 H SER S 63 -6.141 -10.205 1.696 1.00 0.00 H new ATOM 0 HA SER S 63 -5.285 -12.453 0.209 1.00 0.00 H new ATOM 0 HB2 SER S 63 -4.070 -11.240 2.063 1.00 0.00 H new ATOM 0 HB3 SER S 63 -5.188 -11.949 3.212 1.00 0.00 H new ATOM 0 HG SER S 63 -3.327 -13.204 3.151 1.00 0.00 H new ATOM 1046 N VAL S 64 -7.637 -13.024 2.469 1.00 0.00 N ATOM 1047 CA VAL S 64 -8.619 -14.035 2.865 1.00 0.00 C ATOM 1048 C VAL S 64 -9.690 -14.219 1.770 1.00 0.00 C ATOM 1049 O VAL S 64 -10.168 -15.321 1.534 1.00 0.00 O ATOM 1050 CB VAL S 64 -9.267 -13.756 4.249 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -9.141 -14.981 5.166 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -8.718 -12.517 4.962 1.00 0.00 C ATOM 0 H VAL S 64 -7.664 -12.148 2.990 1.00 0.00 H new ATOM 0 HA VAL S 64 -8.070 -14.970 2.976 1.00 0.00 H new ATOM 0 HB VAL S 64 -10.316 -13.550 4.039 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -9.601 -14.763 6.130 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -9.644 -15.832 4.707 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -8.087 -15.219 5.313 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -9.224 -12.395 5.920 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -7.648 -12.638 5.129 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -8.891 -11.635 4.345 1.00 0.00 H new ATOM 1062 N ASN S 65 -10.047 -13.088 1.118 1.00 0.00 N ATOM 1063 CA ASN S 65 -11.080 -13.187 0.080 1.00 0.00 C ATOM 1064 C ASN S 65 -10.569 -13.963 -1.154 1.00 0.00 C ATOM 1065 O ASN S 65 -11.341 -14.573 -1.888 1.00 0.00 O ATOM 1066 CB ASN S 65 -11.724 -11.812 -0.241 1.00 0.00 C ATOM 1067 CG ASN S 65 -11.197 -11.062 -1.485 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -10.136 -11.334 -2.019 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -12.041 -10.148 -1.970 1.00 0.00 N ATOM 0 H ASN S 65 -9.661 -12.158 1.281 1.00 0.00 H new ATOM 0 HA ASN S 65 -11.901 -13.785 0.476 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -12.797 -11.961 -0.365 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -11.590 -11.165 0.626 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -11.809 -9.642 -2.825 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -12.918 -9.956 -1.486 1.00 0.00 H new