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 -149:sc= -0.254 (180deg=-1.2!) USER MOD Single : S 15 LYS NZ :NH3+ -167:sc= -0.967 (180deg=-1.48) USER MOD Single : S 17 ASN : amide:sc=-0.00843 X(o=-0.0084,f=0) USER MOD Single : S 28 LYS NZ :NH3+ 143:sc= 0.67 (180deg=-0.361!) USER MOD Single : S 31 TYR OH : rot 180:sc= 0 USER MOD Single : S 32 ASN : amide:sc= -0.0458 K(o=-0.046,f=-1.3) USER MOD Single : S 33 MET CE :methyl -163:sc= -0.166 (180deg=-0.649) USER MOD Single : S 44 GLN : amide:sc= -3.33! C(o=-3.3!,f=-4.4!) USER MOD Single : S 47 HIS : no HD1:sc= -0.378 X(o=-0.38,f=-0.65) USER MOD Single : S 50 SER OG : rot 180:sc= 0.0626 USER MOD Single : S 59 HIS : no HD1:sc= -5.95! C(o=-6!,f=-11!) USER MOD Single : S 63 SER OG : rot 180:sc= 0 USER MOD Single : S 65 ASN : amide:sc=-0.00014 K(o=-0.00014,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 1.191 8.240 -7.283 1.00 0.00 N ATOM 206 CA MET S 13 1.385 6.929 -7.893 1.00 0.00 C ATOM 207 C MET S 13 2.189 5.985 -6.980 1.00 0.00 C ATOM 208 O MET S 13 1.952 4.783 -6.937 1.00 0.00 O ATOM 209 CB MET S 13 2.072 7.129 -9.251 1.00 0.00 C ATOM 210 CG MET S 13 1.054 7.385 -10.372 1.00 0.00 C ATOM 211 SD MET S 13 -0.043 5.970 -10.621 1.00 0.00 S ATOM 212 CE MET S 13 1.186 4.683 -10.920 1.00 0.00 C ATOM 0 HA MET S 13 0.418 6.448 -8.039 1.00 0.00 H new ATOM 0 HB2 MET S 13 2.763 7.970 -9.189 1.00 0.00 H new ATOM 0 HB3 MET S 13 2.664 6.246 -9.492 1.00 0.00 H new ATOM 0 HG2 MET S 13 0.460 8.266 -10.129 1.00 0.00 H new ATOM 0 HG3 MET S 13 1.583 7.602 -11.300 1.00 0.00 H new ATOM 0 HE1 MET S 13 0.773 3.935 -11.597 1.00 0.00 H new ATOM 0 HE2 MET S 13 2.075 5.126 -11.368 1.00 0.00 H new ATOM 0 HE3 MET S 13 1.453 4.209 -9.976 1.00 0.00 H new ATOM 222 N ASP S 14 3.137 6.579 -6.230 1.00 0.00 N ATOM 223 CA ASP S 14 3.983 5.802 -5.320 1.00 0.00 C ATOM 224 C ASP S 14 3.124 4.969 -4.365 1.00 0.00 C ATOM 225 O ASP S 14 3.401 3.804 -4.128 1.00 0.00 O ATOM 226 CB ASP S 14 4.930 6.728 -4.535 1.00 0.00 C ATOM 227 CG ASP S 14 5.597 6.059 -3.333 1.00 0.00 C ATOM 228 OD1 ASP S 14 5.319 6.306 -2.198 1.00 0.00 O ATOM 229 OD2 ASP S 14 6.542 5.174 -3.710 1.00 0.00 O ATOM 0 H ASP S 14 3.331 7.580 -6.239 1.00 0.00 H new ATOM 0 HA ASP S 14 4.590 5.120 -5.915 1.00 0.00 H new ATOM 0 HB2 ASP S 14 5.704 7.096 -5.209 1.00 0.00 H new ATOM 0 HB3 ASP S 14 4.369 7.596 -4.190 1.00 0.00 H new ATOM 235 N LYS S 15 2.062 5.619 -3.856 1.00 0.00 N ATOM 236 CA LYS S 15 1.134 4.911 -2.975 1.00 0.00 C ATOM 237 C LYS S 15 0.635 3.593 -3.619 1.00 0.00 C ATOM 238 O LYS S 15 0.565 2.545 -2.981 1.00 0.00 O ATOM 239 CB LYS S 15 -0.028 5.853 -2.602 1.00 0.00 C ATOM 240 CG LYS S 15 0.237 6.671 -1.324 1.00 0.00 C ATOM 241 CD LYS S 15 1.347 7.714 -1.478 1.00 0.00 C ATOM 242 CE LYS S 15 1.676 8.451 -0.178 1.00 0.00 C ATOM 243 NZ LYS S 15 2.904 9.237 -0.315 1.00 0.00 N ATOM 0 H LYS S 15 1.835 6.597 -4.034 1.00 0.00 H new ATOM 0 HA LYS S 15 1.654 4.623 -2.061 1.00 0.00 H new ATOM 0 HB2 LYS S 15 -0.213 6.536 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS S 15 -0.935 5.264 -2.466 1.00 0.00 H new ATOM 0 HG2 LYS S 15 -0.684 7.174 -1.028 1.00 0.00 H new ATOM 0 HG3 LYS S 15 0.501 5.989 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS S 15 2.248 7.223 -1.846 1.00 0.00 H new ATOM 0 HD3 LYS S 15 1.049 8.441 -2.233 1.00 0.00 H new ATOM 0 HE2 LYS S 15 0.848 9.107 0.091 1.00 0.00 H new ATOM 0 HE3 LYS S 15 1.789 7.732 0.633 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 3.225 9.546 0.625 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 3.642 8.654 -0.759 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 2.718 10.071 -0.908 1.00 0.00 H new ATOM 257 N VAL S 16 0.331 3.705 -4.925 1.00 0.00 N ATOM 258 CA VAL S 16 -0.115 2.538 -5.676 1.00 0.00 C ATOM 259 C VAL S 16 1.027 1.505 -5.782 1.00 0.00 C ATOM 260 O VAL S 16 0.831 0.325 -5.534 1.00 0.00 O ATOM 261 CB VAL S 16 -0.672 2.954 -7.052 1.00 0.00 C ATOM 262 CG1 VAL S 16 -1.364 1.771 -7.747 1.00 0.00 C ATOM 263 CG2 VAL S 16 -1.647 4.139 -6.934 1.00 0.00 C ATOM 0 H VAL S 16 0.386 4.570 -5.462 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.935 2.058 -5.142 1.00 0.00 H new ATOM 0 HB VAL S 16 0.176 3.271 -7.659 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -1.748 2.092 -8.715 1.00 0.00 H new ATOM 0 HG12 VAL S 16 -0.647 0.963 -7.891 1.00 0.00 H new ATOM 0 HG13 VAL S 16 -2.189 1.418 -7.129 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -2.019 4.404 -7.924 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -2.484 3.859 -6.295 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -1.129 4.994 -6.500 1.00 0.00 H new ATOM 273 N ASN S 17 2.239 1.994 -6.104 1.00 0.00 N ATOM 274 CA ASN S 17 3.403 1.094 -6.130 1.00 0.00 C ATOM 275 C ASN S 17 3.505 0.256 -4.828 1.00 0.00 C ATOM 276 O ASN S 17 3.642 -0.964 -4.844 1.00 0.00 O ATOM 277 CB ASN S 17 4.685 1.910 -6.391 1.00 0.00 C ATOM 278 CG ASN S 17 5.957 1.067 -6.216 1.00 0.00 C ATOM 279 OD1 ASN S 17 6.188 0.100 -6.923 1.00 0.00 O ATOM 280 ND2 ASN S 17 6.749 1.474 -5.214 1.00 0.00 N ATOM 0 H ASN S 17 2.433 2.967 -6.341 1.00 0.00 H new ATOM 0 HA ASN S 17 3.277 0.382 -6.945 1.00 0.00 H new ATOM 0 HB2 ASN S 17 4.656 2.315 -7.403 1.00 0.00 H new ATOM 0 HB3 ASN S 17 4.718 2.759 -5.709 1.00 0.00 H new ATOM 0 HD21 ASN S 17 7.607 0.965 -5.003 1.00 0.00 H new ATOM 0 HD22 ASN S 17 6.494 2.293 -4.663 1.00 0.00 H new ATOM 287 N VAL S 18 3.393 0.979 -3.695 1.00 0.00 N ATOM 288 CA VAL S 18 3.490 0.281 -2.414 1.00 0.00 C ATOM 289 C VAL S 18 2.335 -0.734 -2.243 1.00 0.00 C ATOM 290 O VAL S 18 2.492 -1.765 -1.602 1.00 0.00 O ATOM 291 CB VAL S 18 3.534 1.254 -1.217 1.00 0.00 C ATOM 292 CG1 VAL S 18 4.029 0.535 0.044 1.00 0.00 C ATOM 293 CG2 VAL S 18 4.398 2.499 -1.460 1.00 0.00 C ATOM 0 H VAL S 18 3.244 1.987 -3.645 1.00 0.00 H new ATOM 0 HA VAL S 18 4.434 -0.263 -2.426 1.00 0.00 H new ATOM 0 HB VAL S 18 2.509 1.599 -1.083 1.00 0.00 H new ATOM 0 HG11 VAL S 18 4.053 1.237 0.877 1.00 0.00 H new ATOM 0 HG12 VAL S 18 3.355 -0.288 0.282 1.00 0.00 H new ATOM 0 HG13 VAL S 18 5.031 0.144 -0.130 1.00 0.00 H new ATOM 0 HG21 VAL S 18 4.379 3.134 -0.574 1.00 0.00 H new ATOM 0 HG22 VAL S 18 5.424 2.195 -1.667 1.00 0.00 H new ATOM 0 HG23 VAL S 18 4.005 3.054 -2.312 1.00 0.00 H new ATOM 303 N ASP S 19 1.175 -0.408 -2.857 1.00 0.00 N ATOM 304 CA ASP S 19 0.060 -1.356 -2.880 1.00 0.00 C ATOM 305 C ASP S 19 0.517 -2.699 -3.479 1.00 0.00 C ATOM 306 O ASP S 19 0.326 -3.754 -2.884 1.00 0.00 O ATOM 307 CB ASP S 19 -1.141 -0.781 -3.665 1.00 0.00 C ATOM 308 CG ASP S 19 -2.443 -1.586 -3.558 1.00 0.00 C ATOM 309 OD1 ASP S 19 -3.530 -1.109 -3.655 1.00 0.00 O ATOM 310 OD2 ASP S 19 -2.261 -2.885 -3.257 1.00 0.00 O ATOM 0 H ASP S 19 0.997 0.479 -3.328 1.00 0.00 H new ATOM 0 HA ASP S 19 -0.268 -1.528 -1.855 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -1.331 0.233 -3.314 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -0.864 -0.708 -4.717 1.00 0.00 H new ATOM 316 N LEU S 20 1.138 -2.592 -4.670 1.00 0.00 N ATOM 317 CA LEU S 20 1.563 -3.803 -5.368 1.00 0.00 C ATOM 318 C LEU S 20 2.528 -4.621 -4.481 1.00 0.00 C ATOM 319 O LEU S 20 2.334 -5.808 -4.242 1.00 0.00 O ATOM 320 CB LEU S 20 2.195 -3.460 -6.732 1.00 0.00 C ATOM 321 CG LEU S 20 1.180 -3.092 -7.837 1.00 0.00 C ATOM 322 CD1 LEU S 20 0.481 -1.748 -7.602 1.00 0.00 C ATOM 323 CD2 LEU S 20 1.864 -3.068 -9.211 1.00 0.00 C ATOM 0 H LEU S 20 1.346 -1.715 -5.146 1.00 0.00 H new ATOM 0 HA LEU S 20 0.686 -4.419 -5.565 1.00 0.00 H new ATOM 0 HB2 LEU S 20 2.885 -2.627 -6.599 1.00 0.00 H new ATOM 0 HB3 LEU S 20 2.786 -4.312 -7.069 1.00 0.00 H new ATOM 0 HG LEU S 20 0.414 -3.867 -7.806 1.00 0.00 H new ATOM 0 HD11 LEU S 20 -0.217 -1.554 -8.416 1.00 0.00 H new ATOM 0 HD12 LEU S 20 -0.063 -1.781 -6.658 1.00 0.00 H new ATOM 0 HD13 LEU S 20 1.225 -0.952 -7.565 1.00 0.00 H new ATOM 0 HD21 LEU S 20 1.133 -2.807 -9.977 1.00 0.00 H new ATOM 0 HD22 LEU S 20 2.665 -2.328 -9.206 1.00 0.00 H new ATOM 0 HD23 LEU S 20 2.280 -4.052 -9.427 1.00 0.00 H new ATOM 335 N ALA S 21 3.551 -3.903 -3.972 1.00 0.00 N ATOM 336 CA ALA S 21 4.574 -4.580 -3.173 1.00 0.00 C ATOM 337 C ALA S 21 3.968 -5.270 -1.933 1.00 0.00 C ATOM 338 O ALA S 21 4.163 -6.451 -1.673 1.00 0.00 O ATOM 339 CB ALA S 21 5.660 -3.579 -2.756 1.00 0.00 C ATOM 0 H ALA S 21 3.683 -2.899 -4.096 1.00 0.00 H new ATOM 0 HA ALA S 21 5.022 -5.359 -3.791 1.00 0.00 H new ATOM 0 HB1 ALA S 21 6.417 -4.090 -2.162 1.00 0.00 H new ATOM 0 HB2 ALA S 21 6.123 -3.153 -3.646 1.00 0.00 H new ATOM 0 HB3 ALA S 21 5.212 -2.781 -2.164 1.00 0.00 H new ATOM 345 N ALA S 22 3.200 -4.455 -1.191 1.00 0.00 N ATOM 346 CA ALA S 22 2.619 -4.931 0.056 1.00 0.00 C ATOM 347 C ALA S 22 1.637 -6.095 -0.192 1.00 0.00 C ATOM 348 O ALA S 22 1.460 -6.972 0.641 1.00 0.00 O ATOM 349 CB ALA S 22 1.967 -3.767 0.823 1.00 0.00 C ATOM 0 H ALA S 22 2.976 -3.489 -1.432 1.00 0.00 H new ATOM 0 HA ALA S 22 3.417 -5.328 0.683 1.00 0.00 H new ATOM 0 HB1 ALA S 22 1.537 -4.139 1.753 1.00 0.00 H new ATOM 0 HB2 ALA S 22 2.721 -3.012 1.048 1.00 0.00 H new ATOM 0 HB3 ALA S 22 1.181 -3.324 0.212 1.00 0.00 H new ATOM 355 N ALA S 23 0.959 -6.057 -1.353 1.00 0.00 N ATOM 356 CA ALA S 23 0.055 -7.158 -1.691 1.00 0.00 C ATOM 357 C ALA S 23 0.853 -8.428 -2.039 1.00 0.00 C ATOM 358 O ALA S 23 0.433 -9.544 -1.762 1.00 0.00 O ATOM 359 CB ALA S 23 -0.882 -6.746 -2.830 1.00 0.00 C ATOM 0 H ALA S 23 1.017 -5.308 -2.043 1.00 0.00 H new ATOM 0 HA ALA S 23 -0.561 -7.389 -0.822 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.548 -7.574 -3.071 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -1.472 -5.883 -2.521 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.293 -6.487 -3.710 1.00 0.00 H new ATOM 365 N GLY S 24 2.060 -8.196 -2.582 1.00 0.00 N ATOM 366 CA GLY S 24 3.005 -9.294 -2.761 1.00 0.00 C ATOM 367 C GLY S 24 3.339 -10.020 -1.442 1.00 0.00 C ATOM 368 O GLY S 24 3.675 -11.192 -1.432 1.00 0.00 O ATOM 0 H GLY S 24 2.391 -7.283 -2.894 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.591 -10.011 -3.470 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.925 -8.907 -3.200 1.00 0.00 H new ATOM 372 N VAL S 25 3.189 -9.296 -0.317 1.00 0.00 N ATOM 373 CA VAL S 25 3.409 -9.934 0.984 1.00 0.00 C ATOM 374 C VAL S 25 2.250 -10.885 1.321 1.00 0.00 C ATOM 375 O VAL S 25 2.411 -11.891 1.997 1.00 0.00 O ATOM 376 CB VAL S 25 3.547 -8.884 2.101 1.00 0.00 C ATOM 377 CG1 VAL S 25 4.188 -9.482 3.365 1.00 0.00 C ATOM 378 CG2 VAL S 25 4.390 -7.708 1.631 1.00 0.00 C ATOM 0 H VAL S 25 2.927 -8.311 -0.284 1.00 0.00 H new ATOM 0 HA VAL S 25 4.337 -10.502 0.919 1.00 0.00 H new ATOM 0 HB VAL S 25 2.540 -8.544 2.344 1.00 0.00 H new ATOM 0 HG11 VAL S 25 4.269 -8.711 4.131 1.00 0.00 H new ATOM 0 HG12 VAL S 25 3.568 -10.299 3.736 1.00 0.00 H new ATOM 0 HG13 VAL S 25 5.182 -9.861 3.125 1.00 0.00 H new ATOM 0 HG21 VAL S 25 4.475 -6.977 2.435 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.384 -8.060 1.354 1.00 0.00 H new ATOM 0 HG23 VAL S 25 3.916 -7.243 0.767 1.00 0.00 H new ATOM 388 N ALA S 26 1.065 -10.513 0.804 1.00 0.00 N ATOM 389 CA ALA S 26 -0.125 -11.329 1.015 1.00 0.00 C ATOM 390 C ALA S 26 -0.017 -12.676 0.266 1.00 0.00 C ATOM 391 O ALA S 26 -0.661 -13.664 0.605 1.00 0.00 O ATOM 392 CB ALA S 26 -1.351 -10.530 0.567 1.00 0.00 C ATOM 0 H ALA S 26 0.915 -9.670 0.250 1.00 0.00 H new ATOM 0 HA ALA S 26 -0.222 -11.570 2.074 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.250 -11.127 0.719 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.422 -9.613 1.152 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.256 -10.279 -0.490 1.00 0.00 H new ATOM 398 N PHE S 27 0.896 -12.661 -0.729 1.00 0.00 N ATOM 399 CA PHE S 27 1.315 -13.872 -1.428 1.00 0.00 C ATOM 400 C PHE S 27 2.008 -14.876 -0.473 1.00 0.00 C ATOM 401 O PHE S 27 2.271 -16.008 -0.843 1.00 0.00 O ATOM 402 CB PHE S 27 2.248 -13.471 -2.587 1.00 0.00 C ATOM 403 CG PHE S 27 2.368 -14.506 -3.671 1.00 0.00 C ATOM 404 CD1 PHE S 27 3.309 -15.526 -3.571 1.00 0.00 C ATOM 405 CD2 PHE S 27 1.546 -14.456 -4.793 1.00 0.00 C ATOM 406 CE1 PHE S 27 3.417 -16.487 -4.564 1.00 0.00 C ATOM 407 CE2 PHE S 27 1.660 -15.411 -5.795 1.00 0.00 C ATOM 408 CZ PHE S 27 2.594 -16.431 -5.680 1.00 0.00 C ATOM 0 H PHE S 27 1.354 -11.812 -1.060 1.00 0.00 H new ATOM 0 HA PHE S 27 0.435 -14.380 -1.822 1.00 0.00 H new ATOM 0 HB2 PHE S 27 1.884 -12.542 -3.026 1.00 0.00 H new ATOM 0 HB3 PHE S 27 3.240 -13.266 -2.185 1.00 0.00 H new ATOM 0 HD1 PHE S 27 3.961 -15.569 -2.711 1.00 0.00 H new ATOM 0 HD2 PHE S 27 0.813 -13.668 -4.885 1.00 0.00 H new ATOM 0 HE1 PHE S 27 4.143 -17.281 -4.469 1.00 0.00 H new ATOM 0 HE2 PHE S 27 1.021 -15.360 -6.664 1.00 0.00 H new ATOM 0 HZ PHE S 27 2.680 -17.178 -6.455 1.00 0.00 H new ATOM 418 N LYS S 28 2.253 -14.449 0.784 1.00 0.00 N ATOM 419 CA LYS S 28 2.762 -15.352 1.813 1.00 0.00 C ATOM 420 C LYS S 28 1.927 -16.646 1.918 1.00 0.00 C ATOM 421 O LYS S 28 2.451 -17.713 2.192 1.00 0.00 O ATOM 422 CB LYS S 28 2.787 -14.620 3.165 1.00 0.00 C ATOM 423 CG LYS S 28 3.244 -15.494 4.346 1.00 0.00 C ATOM 424 CD LYS S 28 3.161 -14.770 5.694 1.00 0.00 C ATOM 425 CE LYS S 28 1.729 -14.381 6.093 1.00 0.00 C ATOM 426 NZ LYS S 28 0.776 -15.494 6.039 1.00 0.00 N ATOM 0 H LYS S 28 2.105 -13.490 1.099 1.00 0.00 H new ATOM 0 HA LYS S 28 3.773 -15.648 1.532 1.00 0.00 H new ATOM 0 HB2 LYS S 28 3.450 -13.758 3.087 1.00 0.00 H new ATOM 0 HB3 LYS S 28 1.789 -14.236 3.376 1.00 0.00 H new ATOM 0 HG2 LYS S 28 2.629 -16.393 4.384 1.00 0.00 H new ATOM 0 HG3 LYS S 28 4.271 -15.817 4.176 1.00 0.00 H new ATOM 0 HD2 LYS S 28 3.584 -15.410 6.468 1.00 0.00 H new ATOM 0 HD3 LYS S 28 3.775 -13.871 5.653 1.00 0.00 H new ATOM 0 HE2 LYS S 28 1.741 -13.974 7.104 1.00 0.00 H new ATOM 0 HE3 LYS S 28 1.382 -13.585 5.434 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 0.099 -15.409 6.824 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 0.263 -15.468 5.135 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 1.289 -16.395 6.121 1.00 0.00 H new ATOM 440 N GLU S 29 0.607 -16.522 1.688 1.00 0.00 N ATOM 441 CA GLU S 29 -0.192 -17.751 1.722 1.00 0.00 C ATOM 442 C GLU S 29 0.156 -18.676 0.532 1.00 0.00 C ATOM 443 O GLU S 29 0.124 -19.894 0.617 1.00 0.00 O ATOM 444 CB GLU S 29 -1.688 -17.397 1.749 1.00 0.00 C ATOM 445 CG GLU S 29 -2.372 -17.799 3.064 1.00 0.00 C ATOM 446 CD GLU S 29 -1.931 -16.956 4.274 1.00 0.00 C ATOM 447 OE1 GLU S 29 -0.892 -16.367 4.399 1.00 0.00 O ATOM 448 OE2 GLU S 29 -2.890 -16.972 5.220 1.00 0.00 O ATOM 0 H GLU S 29 0.106 -15.656 1.492 1.00 0.00 H new ATOM 0 HA GLU S 29 0.046 -18.303 2.631 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -1.805 -16.324 1.597 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -2.189 -17.893 0.918 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -3.452 -17.709 2.944 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -2.160 -18.849 3.267 1.00 0.00 H new ATOM 456 N ARG S 30 0.510 -17.997 -0.568 1.00 0.00 N ATOM 457 CA ARG S 30 0.939 -18.634 -1.803 1.00 0.00 C ATOM 458 C ARG S 30 2.474 -18.882 -1.795 1.00 0.00 C ATOM 459 O ARG S 30 3.073 -19.145 -2.831 1.00 0.00 O ATOM 460 CB ARG S 30 0.520 -17.719 -2.969 1.00 0.00 C ATOM 461 CG ARG S 30 -1.000 -17.504 -3.092 1.00 0.00 C ATOM 462 CD ARG S 30 -1.337 -16.349 -4.046 1.00 0.00 C ATOM 463 NE ARG S 30 -2.782 -16.173 -4.186 1.00 0.00 N ATOM 464 CZ ARG S 30 -3.530 -16.887 -5.059 1.00 0.00 C ATOM 465 NH1 ARG S 30 -2.957 -17.815 -5.823 1.00 0.00 N ATOM 466 NH2 ARG S 30 -4.838 -16.656 -5.149 1.00 0.00 N ATOM 0 H ARG S 30 0.504 -16.978 -0.617 1.00 0.00 H new ATOM 0 HA ARG S 30 0.468 -19.611 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG S 30 1.003 -16.750 -2.846 1.00 0.00 H new ATOM 0 HB3 ARG S 30 0.891 -18.145 -3.901 1.00 0.00 H new ATOM 0 HG2 ARG S 30 -1.469 -18.420 -3.451 1.00 0.00 H new ATOM 0 HG3 ARG S 30 -1.419 -17.296 -2.107 1.00 0.00 H new ATOM 0 HD2 ARG S 30 -0.892 -15.427 -3.674 1.00 0.00 H new ATOM 0 HD3 ARG S 30 -0.897 -16.543 -5.024 1.00 0.00 H new ATOM 0 HE ARG S 30 -3.247 -15.481 -3.599 1.00 0.00 H new ATOM 0 HH11 ARG S 30 -1.954 -17.988 -5.750 1.00 0.00 H new ATOM 0 HH12 ARG S 30 -3.521 -18.353 -6.481 1.00 0.00 H new ATOM 0 HH21 ARG S 30 -5.272 -15.944 -4.562 1.00 0.00 H new ATOM 0 HH22 ARG S 30 -5.406 -17.191 -5.805 1.00 0.00 H new ATOM 480 N TYR S 31 3.075 -18.848 -0.578 1.00 0.00 N ATOM 481 CA TYR S 31 4.517 -19.060 -0.385 1.00 0.00 C ATOM 482 C TYR S 31 4.978 -20.511 -0.714 1.00 0.00 C ATOM 483 O TYR S 31 6.112 -20.902 -0.482 1.00 0.00 O ATOM 484 CB TYR S 31 4.889 -18.653 1.057 1.00 0.00 C ATOM 485 CG TYR S 31 6.311 -18.965 1.446 1.00 0.00 C ATOM 486 CD1 TYR S 31 7.379 -18.560 0.649 1.00 0.00 C ATOM 487 CD2 TYR S 31 6.569 -19.714 2.591 1.00 0.00 C ATOM 488 CE1 TYR S 31 8.678 -18.929 0.969 1.00 0.00 C ATOM 489 CE2 TYR S 31 7.866 -20.087 2.910 1.00 0.00 C ATOM 490 CZ TYR S 31 8.918 -19.707 2.093 1.00 0.00 C ATOM 491 OH TYR S 31 10.197 -20.118 2.397 1.00 0.00 O ATOM 0 H TYR S 31 2.568 -18.673 0.289 1.00 0.00 H new ATOM 0 HA TYR S 31 5.051 -18.430 -1.097 1.00 0.00 H new ATOM 0 HB2 TYR S 31 4.720 -17.583 1.174 1.00 0.00 H new ATOM 0 HB3 TYR S 31 4.217 -19.160 1.749 1.00 0.00 H new ATOM 0 HD1 TYR S 31 7.195 -17.954 -0.225 1.00 0.00 H new ATOM 0 HD2 TYR S 31 5.753 -20.007 3.235 1.00 0.00 H new ATOM 0 HE1 TYR S 31 9.500 -18.612 0.345 1.00 0.00 H new ATOM 0 HE2 TYR S 31 8.056 -20.674 3.796 1.00 0.00 H new ATOM 0 HH TYR S 31 10.182 -20.653 3.218 1.00 0.00 H new ATOM 501 N ASN S 32 4.080 -21.299 -1.328 1.00 0.00 N ATOM 502 CA ASN S 32 4.587 -22.505 -1.980 1.00 0.00 C ATOM 503 C ASN S 32 5.538 -22.121 -3.151 1.00 0.00 C ATOM 504 O ASN S 32 6.360 -22.906 -3.602 1.00 0.00 O ATOM 505 CB ASN S 32 3.393 -23.355 -2.446 1.00 0.00 C ATOM 506 CG ASN S 32 3.763 -24.840 -2.560 1.00 0.00 C ATOM 507 OD1 ASN S 32 4.891 -25.254 -2.345 1.00 0.00 O ATOM 508 ND2 ASN S 32 2.729 -25.631 -2.863 1.00 0.00 N ATOM 0 H ASN S 32 3.074 -21.138 -1.384 1.00 0.00 H new ATOM 0 HA ASN S 32 5.175 -23.100 -1.281 1.00 0.00 H new ATOM 0 HB2 ASN S 32 2.567 -23.239 -1.744 1.00 0.00 H new ATOM 0 HB3 ASN S 32 3.043 -22.992 -3.412 1.00 0.00 H new ATOM 0 HD21 ASN S 32 2.860 -26.641 -2.925 1.00 0.00 H new ATOM 0 HD22 ASN S 32 1.809 -25.225 -3.032 1.00 0.00 H new ATOM 515 N MET S 33 5.381 -20.848 -3.590 1.00 0.00 N ATOM 516 CA MET S 33 6.281 -20.223 -4.555 1.00 0.00 C ATOM 517 C MET S 33 7.043 -19.086 -3.823 1.00 0.00 C ATOM 518 O MET S 33 6.729 -18.764 -2.684 1.00 0.00 O ATOM 519 CB MET S 33 5.471 -19.694 -5.760 1.00 0.00 C ATOM 520 CG MET S 33 4.117 -20.386 -5.999 1.00 0.00 C ATOM 521 SD MET S 33 4.250 -22.176 -6.198 1.00 0.00 S ATOM 522 CE MET S 33 5.437 -22.237 -7.551 1.00 0.00 C ATOM 0 H MET S 33 4.625 -20.238 -3.278 1.00 0.00 H new ATOM 0 HA MET S 33 7.002 -20.941 -4.946 1.00 0.00 H new ATOM 0 HB2 MET S 33 5.295 -18.628 -5.618 1.00 0.00 H new ATOM 0 HB3 MET S 33 6.078 -19.800 -6.659 1.00 0.00 H new ATOM 0 HG2 MET S 33 3.454 -20.170 -5.161 1.00 0.00 H new ATOM 0 HG3 MET S 33 3.653 -19.962 -6.890 1.00 0.00 H new ATOM 0 HE1 MET S 33 5.416 -23.226 -8.009 1.00 0.00 H new ATOM 0 HE2 MET S 33 5.177 -21.486 -8.297 1.00 0.00 H new ATOM 0 HE3 MET S 33 6.437 -22.036 -7.167 1.00 0.00 H new ATOM 532 N PRO S 34 8.052 -18.471 -4.504 1.00 0.00 N ATOM 533 CA PRO S 34 8.857 -17.408 -3.894 1.00 0.00 C ATOM 534 C PRO S 34 8.050 -16.210 -3.340 1.00 0.00 C ATOM 535 O PRO S 34 7.249 -15.609 -4.044 1.00 0.00 O ATOM 536 CB PRO S 34 9.795 -16.944 -5.024 1.00 0.00 C ATOM 537 CG PRO S 34 9.820 -18.099 -6.029 1.00 0.00 C ATOM 538 CD PRO S 34 8.459 -18.778 -5.876 1.00 0.00 C ATOM 0 HA PRO S 34 9.370 -17.798 -3.015 1.00 0.00 H new ATOM 0 HB2 PRO S 34 9.429 -16.028 -5.487 1.00 0.00 H new ATOM 0 HB3 PRO S 34 10.794 -16.732 -4.644 1.00 0.00 H new ATOM 0 HG2 PRO S 34 9.969 -17.736 -7.046 1.00 0.00 H new ATOM 0 HG3 PRO S 34 10.634 -18.792 -5.816 1.00 0.00 H new ATOM 0 HD2 PRO S 34 7.740 -18.394 -6.599 1.00 0.00 H new ATOM 0 HD3 PRO S 34 8.531 -19.853 -6.038 1.00 0.00 H new ATOM 546 N VAL S 35 8.329 -15.883 -2.061 1.00 0.00 N ATOM 547 CA VAL S 35 7.832 -14.644 -1.470 1.00 0.00 C ATOM 548 C VAL S 35 8.995 -14.071 -0.652 1.00 0.00 C ATOM 549 O VAL S 35 9.794 -14.832 -0.122 1.00 0.00 O ATOM 550 CB VAL S 35 6.569 -14.922 -0.615 1.00 0.00 C ATOM 551 CG1 VAL S 35 6.861 -15.254 0.862 1.00 0.00 C ATOM 552 CG2 VAL S 35 5.581 -13.754 -0.701 1.00 0.00 C ATOM 0 H VAL S 35 8.890 -16.458 -1.432 1.00 0.00 H new ATOM 0 HA VAL S 35 7.518 -13.921 -2.222 1.00 0.00 H new ATOM 0 HB VAL S 35 6.125 -15.819 -1.048 1.00 0.00 H new ATOM 0 HG11 VAL S 35 5.923 -15.434 1.387 1.00 0.00 H new ATOM 0 HG12 VAL S 35 7.485 -16.146 0.918 1.00 0.00 H new ATOM 0 HG13 VAL S 35 7.382 -14.417 1.327 1.00 0.00 H new ATOM 0 HG21 VAL S 35 4.704 -13.974 -0.093 1.00 0.00 H new ATOM 0 HG22 VAL S 35 6.059 -12.846 -0.334 1.00 0.00 H new ATOM 0 HG23 VAL S 35 5.277 -13.610 -1.738 1.00 0.00 H new ATOM 562 N ILE S 36 9.057 -12.723 -0.568 1.00 0.00 N ATOM 563 CA ILE S 36 10.089 -12.097 0.263 1.00 0.00 C ATOM 564 C ILE S 36 9.451 -11.000 1.136 1.00 0.00 C ATOM 565 O ILE S 36 9.460 -9.814 0.824 1.00 0.00 O ATOM 566 CB ILE S 36 11.275 -11.557 -0.568 1.00 0.00 C ATOM 567 CG1 ILE S 36 11.697 -12.536 -1.683 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.461 -11.253 0.367 1.00 0.00 C ATOM 569 CD1 ILE S 36 13.027 -12.172 -2.358 1.00 0.00 C ATOM 0 H ILE S 36 8.429 -12.077 -1.047 1.00 0.00 H new ATOM 0 HA ILE S 36 10.513 -12.863 0.912 1.00 0.00 H new ATOM 0 HB ILE S 36 10.953 -10.639 -1.060 1.00 0.00 H new ATOM 0 HG12 ILE S 36 11.776 -13.538 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE S 36 10.913 -12.569 -2.440 1.00 0.00 H new ATOM 0 HG21 ILE S 36 13.298 -10.872 -0.219 1.00 0.00 H new ATOM 0 HG22 ILE S 36 12.163 -10.506 1.102 1.00 0.00 H new ATOM 0 HG23 ILE S 36 12.763 -12.166 0.880 1.00 0.00 H new ATOM 0 HD11 ILE S 36 13.256 -12.906 -3.130 1.00 0.00 H new ATOM 0 HD12 ILE S 36 12.947 -11.183 -2.810 1.00 0.00 H new ATOM 0 HD13 ILE S 36 13.823 -12.168 -1.614 1.00 0.00 H new ATOM 581 N ALA S 37 8.946 -11.487 2.287 1.00 0.00 N ATOM 582 CA ALA S 37 8.278 -10.624 3.261 1.00 0.00 C ATOM 583 C ALA S 37 9.202 -9.521 3.835 1.00 0.00 C ATOM 584 O ALA S 37 8.742 -8.520 4.367 1.00 0.00 O ATOM 585 CB ALA S 37 7.720 -11.493 4.393 1.00 0.00 C ATOM 0 H ALA S 37 8.991 -12.470 2.557 1.00 0.00 H new ATOM 0 HA ALA S 37 7.473 -10.104 2.743 1.00 0.00 H new ATOM 0 HB1 ALA S 37 7.220 -10.859 5.125 1.00 0.00 H new ATOM 0 HB2 ALA S 37 7.006 -12.209 3.984 1.00 0.00 H new ATOM 0 HB3 ALA S 37 8.536 -12.030 4.876 1.00 0.00 H new ATOM 591 N GLU S 38 10.521 -9.757 3.692 1.00 0.00 N ATOM 592 CA GLU S 38 11.510 -8.753 4.082 1.00 0.00 C ATOM 593 C GLU S 38 11.587 -7.634 3.026 1.00 0.00 C ATOM 594 O GLU S 38 11.604 -6.451 3.348 1.00 0.00 O ATOM 595 CB GLU S 38 12.866 -9.460 4.332 1.00 0.00 C ATOM 596 CG GLU S 38 14.146 -8.739 3.863 1.00 0.00 C ATOM 597 CD GLU S 38 14.391 -7.355 4.492 1.00 0.00 C ATOM 598 OE1 GLU S 38 13.869 -6.906 5.474 1.00 0.00 O ATOM 599 OE2 GLU S 38 15.287 -6.679 3.745 1.00 0.00 O ATOM 0 H GLU S 38 10.914 -10.620 3.316 1.00 0.00 H new ATOM 0 HA GLU S 38 11.218 -8.264 5.011 1.00 0.00 H new ATOM 0 HB2 GLU S 38 12.957 -9.643 5.403 1.00 0.00 H new ATOM 0 HB3 GLU S 38 12.832 -10.434 3.844 1.00 0.00 H new ATOM 0 HG2 GLU S 38 15.003 -9.376 4.082 1.00 0.00 H new ATOM 0 HG3 GLU S 38 14.103 -8.625 2.780 1.00 0.00 H new ATOM 607 N ALA S 39 11.679 -8.069 1.751 1.00 0.00 N ATOM 608 CA ALA S 39 12.091 -7.143 0.696 1.00 0.00 C ATOM 609 C ALA S 39 11.111 -5.978 0.604 1.00 0.00 C ATOM 610 O ALA S 39 11.487 -4.820 0.542 1.00 0.00 O ATOM 611 CB ALA S 39 12.188 -7.859 -0.655 1.00 0.00 C ATOM 0 H ALA S 39 11.480 -9.021 1.443 1.00 0.00 H new ATOM 0 HA ALA S 39 13.078 -6.757 0.949 1.00 0.00 H new ATOM 0 HB1 ALA S 39 12.496 -7.148 -1.422 1.00 0.00 H new ATOM 0 HB2 ALA S 39 12.922 -8.662 -0.589 1.00 0.00 H new ATOM 0 HB3 ALA S 39 11.215 -8.276 -0.916 1.00 0.00 H new ATOM 617 N VAL S 40 9.831 -6.366 0.665 1.00 0.00 N ATOM 618 CA VAL S 40 8.745 -5.395 0.653 1.00 0.00 C ATOM 619 C VAL S 40 8.925 -4.266 1.707 1.00 0.00 C ATOM 620 O VAL S 40 8.651 -3.101 1.445 1.00 0.00 O ATOM 621 CB VAL S 40 7.438 -6.184 0.832 1.00 0.00 C ATOM 622 CG1 VAL S 40 7.183 -7.060 -0.412 1.00 0.00 C ATOM 623 CG2 VAL S 40 7.466 -7.037 2.119 1.00 0.00 C ATOM 0 H VAL S 40 9.530 -7.339 0.723 1.00 0.00 H new ATOM 0 HA VAL S 40 8.732 -4.859 -0.296 1.00 0.00 H new ATOM 0 HB VAL S 40 6.617 -5.475 0.936 1.00 0.00 H new ATOM 0 HG11 VAL S 40 6.256 -7.617 -0.281 1.00 0.00 H new ATOM 0 HG12 VAL S 40 7.103 -6.425 -1.294 1.00 0.00 H new ATOM 0 HG13 VAL S 40 8.010 -7.758 -0.542 1.00 0.00 H new ATOM 0 HG21 VAL S 40 6.527 -7.582 2.215 1.00 0.00 H new ATOM 0 HG22 VAL S 40 8.293 -7.745 2.068 1.00 0.00 H new ATOM 0 HG23 VAL S 40 7.598 -6.387 2.984 1.00 0.00 H new ATOM 633 N GLU S 41 9.413 -4.664 2.900 1.00 0.00 N ATOM 634 CA GLU S 41 9.529 -3.725 4.011 1.00 0.00 C ATOM 635 C GLU S 41 10.746 -2.793 3.865 1.00 0.00 C ATOM 636 O GLU S 41 10.847 -1.790 4.564 1.00 0.00 O ATOM 637 CB GLU S 41 9.683 -4.489 5.332 1.00 0.00 C ATOM 638 CG GLU S 41 8.393 -5.131 5.853 1.00 0.00 C ATOM 639 CD GLU S 41 8.646 -5.562 7.299 1.00 0.00 C ATOM 640 OE1 GLU S 41 8.567 -4.810 8.222 1.00 0.00 O ATOM 641 OE2 GLU S 41 9.022 -6.850 7.401 1.00 0.00 O ATOM 0 H GLU S 41 9.725 -5.613 3.107 1.00 0.00 H new ATOM 0 HA GLU S 41 8.620 -3.124 4.005 1.00 0.00 H new ATOM 0 HB2 GLU S 41 10.433 -5.268 5.200 1.00 0.00 H new ATOM 0 HB3 GLU S 41 10.064 -3.805 6.090 1.00 0.00 H new ATOM 0 HG2 GLU S 41 7.565 -4.424 5.803 1.00 0.00 H new ATOM 0 HG3 GLU S 41 8.117 -5.989 5.240 1.00 0.00 H new ATOM 649 N ARG S 42 11.666 -3.190 2.969 1.00 0.00 N ATOM 650 CA ARG S 42 12.819 -2.348 2.647 1.00 0.00 C ATOM 651 C ARG S 42 12.543 -1.531 1.377 1.00 0.00 C ATOM 652 O ARG S 42 13.067 -0.443 1.189 1.00 0.00 O ATOM 653 CB ARG S 42 14.077 -3.227 2.497 1.00 0.00 C ATOM 654 CG ARG S 42 15.049 -3.114 3.682 1.00 0.00 C ATOM 655 CD ARG S 42 14.538 -3.787 4.957 1.00 0.00 C ATOM 656 NE ARG S 42 13.535 -2.985 5.634 1.00 0.00 N ATOM 657 CZ ARG S 42 12.855 -3.467 6.693 1.00 0.00 C ATOM 658 NH1 ARG S 42 12.995 -4.741 7.073 1.00 0.00 N ATOM 659 NH2 ARG S 42 12.038 -2.646 7.346 1.00 0.00 N ATOM 0 H ARG S 42 11.631 -4.076 2.464 1.00 0.00 H new ATOM 0 HA ARG S 42 12.994 -1.642 3.459 1.00 0.00 H new ATOM 0 HB2 ARG S 42 13.772 -4.268 2.385 1.00 0.00 H new ATOM 0 HB3 ARG S 42 14.599 -2.948 1.582 1.00 0.00 H new ATOM 0 HG2 ARG S 42 16.003 -3.560 3.403 1.00 0.00 H new ATOM 0 HG3 ARG S 42 15.238 -2.060 3.888 1.00 0.00 H new ATOM 0 HD2 ARG S 42 14.116 -4.760 4.708 1.00 0.00 H new ATOM 0 HD3 ARG S 42 15.375 -3.966 5.632 1.00 0.00 H new ATOM 0 HE ARG S 42 13.342 -2.040 5.302 1.00 0.00 H new ATOM 0 HH11 ARG S 42 13.622 -5.360 6.560 1.00 0.00 H new ATOM 0 HH12 ARG S 42 12.475 -5.094 7.876 1.00 0.00 H new ATOM 0 HH21 ARG S 42 11.938 -1.678 7.042 1.00 0.00 H new ATOM 0 HH22 ARG S 42 11.511 -2.985 8.151 1.00 0.00 H new ATOM 673 N GLU S 43 11.684 -2.122 0.533 1.00 0.00 N ATOM 674 CA GLU S 43 11.306 -1.515 -0.730 1.00 0.00 C ATOM 675 C GLU S 43 10.332 -0.357 -0.486 1.00 0.00 C ATOM 676 O GLU S 43 10.245 0.586 -1.262 1.00 0.00 O ATOM 677 CB GLU S 43 10.681 -2.608 -1.622 1.00 0.00 C ATOM 678 CG GLU S 43 10.011 -2.096 -2.912 1.00 0.00 C ATOM 679 CD GLU S 43 10.942 -1.174 -3.709 1.00 0.00 C ATOM 680 OE1 GLU S 43 12.130 -1.261 -3.719 1.00 0.00 O ATOM 681 OE2 GLU S 43 10.255 -0.223 -4.370 1.00 0.00 O ATOM 0 H GLU S 43 11.242 -3.023 0.713 1.00 0.00 H new ATOM 0 HA GLU S 43 12.178 -1.100 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU S 43 11.459 -3.322 -1.894 1.00 0.00 H new ATOM 0 HB3 GLU S 43 9.939 -3.152 -1.037 1.00 0.00 H new ATOM 0 HG2 GLU S 43 9.721 -2.944 -3.532 1.00 0.00 H new ATOM 0 HG3 GLU S 43 9.097 -1.559 -2.659 1.00 0.00 H new ATOM 689 N GLN S 44 9.583 -0.489 0.625 1.00 0.00 N ATOM 690 CA GLN S 44 8.606 0.547 0.911 1.00 0.00 C ATOM 691 C GLN S 44 9.324 1.866 1.297 1.00 0.00 C ATOM 692 O GLN S 44 10.279 1.867 2.063 1.00 0.00 O ATOM 693 CB GLN S 44 7.627 0.042 1.984 1.00 0.00 C ATOM 694 CG GLN S 44 8.047 0.253 3.454 1.00 0.00 C ATOM 695 CD GLN S 44 7.720 1.647 4.029 1.00 0.00 C ATOM 696 OE1 GLN S 44 8.214 2.025 5.078 1.00 0.00 O ATOM 697 NE2 GLN S 44 6.887 2.406 3.311 1.00 0.00 N ATOM 0 H GLN S 44 9.636 -1.257 1.295 1.00 0.00 H new ATOM 0 HA GLN S 44 8.015 0.773 0.023 1.00 0.00 H new ATOM 0 HB2 GLN S 44 6.667 0.535 1.829 1.00 0.00 H new ATOM 0 HB3 GLN S 44 7.467 -1.024 1.825 1.00 0.00 H new ATOM 0 HG2 GLN S 44 7.557 -0.502 4.069 1.00 0.00 H new ATOM 0 HG3 GLN S 44 9.121 0.084 3.538 1.00 0.00 H new ATOM 0 HE21 GLN S 44 6.496 2.050 2.439 1.00 0.00 H new ATOM 0 HE22 GLN S 44 6.642 3.341 3.635 1.00 0.00 H new ATOM 706 N PRO S 45 8.815 3.005 0.764 1.00 0.00 N ATOM 707 CA PRO S 45 9.381 4.308 1.096 1.00 0.00 C ATOM 708 C PRO S 45 9.069 4.688 2.556 1.00 0.00 C ATOM 709 O PRO S 45 7.920 4.884 2.943 1.00 0.00 O ATOM 710 CB PRO S 45 8.674 5.265 0.126 1.00 0.00 C ATOM 711 CG PRO S 45 7.355 4.563 -0.203 1.00 0.00 C ATOM 712 CD PRO S 45 7.673 3.076 -0.143 1.00 0.00 C ATOM 0 HA PRO S 45 10.467 4.332 1.005 1.00 0.00 H new ATOM 0 HB2 PRO S 45 8.503 6.240 0.583 1.00 0.00 H new ATOM 0 HB3 PRO S 45 9.269 5.434 -0.771 1.00 0.00 H new ATOM 0 HG2 PRO S 45 6.577 4.829 0.513 1.00 0.00 H new ATOM 0 HG3 PRO S 45 6.991 4.849 -1.190 1.00 0.00 H new ATOM 0 HD2 PRO S 45 6.827 2.500 0.232 1.00 0.00 H new ATOM 0 HD3 PRO S 45 7.918 2.678 -1.128 1.00 0.00 H new ATOM 720 N GLU S 46 10.158 4.832 3.335 1.00 0.00 N ATOM 721 CA GLU S 46 10.029 5.059 4.777 1.00 0.00 C ATOM 722 C GLU S 46 9.210 6.332 5.086 1.00 0.00 C ATOM 723 O GLU S 46 8.564 6.462 6.117 1.00 0.00 O ATOM 724 CB GLU S 46 11.408 5.135 5.460 1.00 0.00 C ATOM 725 CG GLU S 46 12.382 3.994 5.095 1.00 0.00 C ATOM 726 CD GLU S 46 13.265 4.363 3.892 1.00 0.00 C ATOM 727 OE1 GLU S 46 12.883 4.999 2.954 1.00 0.00 O ATOM 728 OE2 GLU S 46 14.530 3.925 4.037 1.00 0.00 O ATOM 0 H GLU S 46 11.118 4.795 2.993 1.00 0.00 H new ATOM 0 HA GLU S 46 9.489 4.203 5.183 1.00 0.00 H new ATOM 0 HB2 GLU S 46 11.873 6.086 5.200 1.00 0.00 H new ATOM 0 HB3 GLU S 46 11.262 5.136 6.540 1.00 0.00 H new ATOM 0 HG2 GLU S 46 13.014 3.766 5.954 1.00 0.00 H new ATOM 0 HG3 GLU S 46 11.816 3.091 4.867 1.00 0.00 H new ATOM 736 N HIS S 47 9.251 7.234 4.083 1.00 0.00 N ATOM 737 CA HIS S 47 8.524 8.503 4.072 1.00 0.00 C ATOM 738 C HIS S 47 7.015 8.354 4.391 1.00 0.00 C ATOM 739 O HIS S 47 6.354 9.319 4.748 1.00 0.00 O ATOM 740 CB HIS S 47 8.675 9.168 2.687 1.00 0.00 C ATOM 741 CG HIS S 47 10.086 9.029 2.152 1.00 0.00 C ATOM 742 ND1 HIS S 47 10.393 8.329 1.033 1.00 0.00 N ATOM 743 CD2 HIS S 47 11.278 9.550 2.688 1.00 0.00 C ATOM 744 CE1 HIS S 47 11.729 8.421 0.892 1.00 0.00 C ATOM 745 NE2 HIS S 47 12.288 9.152 1.876 1.00 0.00 N ATOM 0 H HIS S 47 9.807 7.088 3.241 1.00 0.00 H new ATOM 0 HA HIS S 47 8.961 9.117 4.860 1.00 0.00 H new ATOM 0 HB2 HIS S 47 7.973 8.715 1.987 1.00 0.00 H new ATOM 0 HB3 HIS S 47 8.415 10.224 2.760 1.00 0.00 H new ATOM 0 HD2 HIS S 47 11.371 10.154 3.579 1.00 0.00 H new ATOM 0 HE1 HIS S 47 12.285 7.964 0.087 1.00 0.00 H new ATOM 0 HE2 HIS S 47 13.279 9.365 1.988 1.00 0.00 H new ATOM 754 N LEU S 48 6.515 7.115 4.208 1.00 0.00 N ATOM 755 CA LEU S 48 5.115 6.789 4.455 1.00 0.00 C ATOM 756 C LEU S 48 5.011 5.340 4.971 1.00 0.00 C ATOM 757 O LEU S 48 4.314 4.501 4.410 1.00 0.00 O ATOM 758 CB LEU S 48 4.286 6.986 3.167 1.00 0.00 C ATOM 759 CG LEU S 48 4.984 6.447 1.897 1.00 0.00 C ATOM 760 CD1 LEU S 48 4.075 5.568 1.028 1.00 0.00 C ATOM 761 CD2 LEU S 48 5.614 7.577 1.071 1.00 0.00 C ATOM 0 H LEU S 48 7.074 6.325 3.887 1.00 0.00 H new ATOM 0 HA LEU S 48 4.711 7.458 5.215 1.00 0.00 H new ATOM 0 HB2 LEU S 48 3.324 6.487 3.283 1.00 0.00 H new ATOM 0 HB3 LEU S 48 4.080 8.048 3.036 1.00 0.00 H new ATOM 0 HG LEU S 48 5.785 5.800 2.255 1.00 0.00 H new ATOM 0 HD11 LEU S 48 4.629 5.224 0.154 1.00 0.00 H new ATOM 0 HD12 LEU S 48 3.740 4.707 1.607 1.00 0.00 H new ATOM 0 HD13 LEU S 48 3.210 6.147 0.705 1.00 0.00 H new ATOM 0 HD21 LEU S 48 6.094 7.157 0.187 1.00 0.00 H new ATOM 0 HD22 LEU S 48 4.839 8.279 0.764 1.00 0.00 H new ATOM 0 HD23 LEU S 48 6.357 8.098 1.675 1.00 0.00 H new ATOM 773 N ARG S 49 5.711 5.100 6.101 1.00 0.00 N ATOM 774 CA ARG S 49 5.567 3.813 6.796 1.00 0.00 C ATOM 775 C ARG S 49 4.088 3.463 7.073 1.00 0.00 C ATOM 776 O ARG S 49 3.650 2.324 6.934 1.00 0.00 O ATOM 777 CB ARG S 49 6.335 3.849 8.134 1.00 0.00 C ATOM 778 CG ARG S 49 7.833 3.533 7.998 1.00 0.00 C ATOM 779 CD ARG S 49 8.179 2.073 8.340 1.00 0.00 C ATOM 780 NE ARG S 49 7.411 1.156 7.505 1.00 0.00 N ATOM 781 CZ ARG S 49 7.642 -0.170 7.435 1.00 0.00 C ATOM 782 NH1 ARG S 49 8.582 -0.723 8.192 1.00 0.00 N ATOM 783 NH2 ARG S 49 6.925 -0.919 6.602 1.00 0.00 N ATOM 0 H ARG S 49 6.358 5.758 6.535 1.00 0.00 H new ATOM 0 HA ARG S 49 5.980 3.045 6.141 1.00 0.00 H new ATOM 0 HB2 ARG S 49 6.221 4.836 8.581 1.00 0.00 H new ATOM 0 HB3 ARG S 49 5.883 3.133 8.821 1.00 0.00 H new ATOM 0 HG2 ARG S 49 8.151 3.745 6.977 1.00 0.00 H new ATOM 0 HG3 ARG S 49 8.398 4.196 8.653 1.00 0.00 H new ATOM 0 HD2 ARG S 49 9.245 1.902 8.192 1.00 0.00 H new ATOM 0 HD3 ARG S 49 7.968 1.880 9.392 1.00 0.00 H new ATOM 0 HE ARG S 49 6.654 1.541 6.940 1.00 0.00 H new ATOM 0 HH11 ARG S 49 9.131 -0.144 8.828 1.00 0.00 H new ATOM 0 HH12 ARG S 49 8.755 -1.727 8.138 1.00 0.00 H new ATOM 0 HH21 ARG S 49 6.205 -0.489 6.021 1.00 0.00 H new ATOM 0 HH22 ARG S 49 7.095 -1.923 6.544 1.00 0.00 H new ATOM 797 N SER S 50 3.360 4.526 7.458 1.00 0.00 N ATOM 798 CA SER S 50 1.947 4.434 7.780 1.00 0.00 C ATOM 799 C SER S 50 1.156 3.808 6.625 1.00 0.00 C ATOM 800 O SER S 50 0.321 2.940 6.825 1.00 0.00 O ATOM 801 CB SER S 50 1.465 5.859 8.063 1.00 0.00 C ATOM 802 OG SER S 50 2.131 6.733 7.153 1.00 0.00 O ATOM 0 H SER S 50 3.745 5.466 7.551 1.00 0.00 H new ATOM 0 HA SER S 50 1.791 3.791 8.646 1.00 0.00 H new ATOM 0 HB2 SER S 50 0.384 5.929 7.938 1.00 0.00 H new ATOM 0 HB3 SER S 50 1.686 6.140 9.093 1.00 0.00 H new ATOM 0 HG SER S 50 1.839 7.655 7.312 1.00 0.00 H new ATOM 808 N TRP S 51 1.483 4.275 5.407 1.00 0.00 N ATOM 809 CA TRP S 51 0.792 3.777 4.223 1.00 0.00 C ATOM 810 C TRP S 51 0.956 2.253 4.087 1.00 0.00 C ATOM 811 O TRP S 51 0.003 1.531 3.825 1.00 0.00 O ATOM 812 CB TRP S 51 1.328 4.512 2.989 1.00 0.00 C ATOM 813 CG TRP S 51 0.652 4.030 1.725 1.00 0.00 C ATOM 814 CD1 TRP S 51 1.266 3.316 0.694 1.00 0.00 C ATOM 815 CD2 TRP S 51 -0.722 4.219 1.326 1.00 0.00 C ATOM 816 NE1 TRP S 51 0.365 3.068 -0.288 1.00 0.00 N ATOM 817 CE2 TRP S 51 -0.868 3.607 0.057 1.00 0.00 C ATOM 818 CE3 TRP S 51 -1.789 4.837 1.926 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -2.075 3.633 -0.592 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -3.022 4.862 1.268 1.00 0.00 C ATOM 821 CH2 TRP S 51 -3.164 4.265 0.015 1.00 0.00 C ATOM 0 H TRP S 51 2.201 4.976 5.227 1.00 0.00 H new ATOM 0 HA TRP S 51 -0.276 3.972 4.317 1.00 0.00 H new ATOM 0 HB2 TRP S 51 1.168 5.584 3.104 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.404 4.357 2.910 1.00 0.00 H new ATOM 0 HD1 TRP S 51 2.301 3.008 0.681 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.563 2.561 -1.151 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -1.678 5.299 2.896 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -2.183 3.170 -1.562 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -3.869 5.346 1.732 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -4.119 4.291 -0.488 1.00 0.00 H new ATOM 832 N PHE S 52 2.210 1.805 4.313 1.00 0.00 N ATOM 833 CA PHE S 52 2.486 0.370 4.248 1.00 0.00 C ATOM 834 C PHE S 52 1.581 -0.399 5.231 1.00 0.00 C ATOM 835 O PHE S 52 0.960 -1.404 4.902 1.00 0.00 O ATOM 836 CB PHE S 52 3.975 0.111 4.554 1.00 0.00 C ATOM 837 CG PHE S 52 4.422 -1.270 4.141 1.00 0.00 C ATOM 838 CD1 PHE S 52 4.825 -1.503 2.832 1.00 0.00 C ATOM 839 CD2 PHE S 52 4.451 -2.329 5.044 1.00 0.00 C ATOM 840 CE1 PHE S 52 5.264 -2.754 2.425 1.00 0.00 C ATOM 841 CE2 PHE S 52 4.888 -3.587 4.642 1.00 0.00 C ATOM 842 CZ PHE S 52 5.296 -3.800 3.332 1.00 0.00 C ATOM 0 H PHE S 52 3.012 2.396 4.533 1.00 0.00 H new ATOM 0 HA PHE S 52 2.269 0.011 3.242 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.583 0.855 4.038 1.00 0.00 H new ATOM 0 HB3 PHE S 52 4.150 0.241 5.622 1.00 0.00 H new ATOM 0 HD1 PHE S 52 4.796 -0.694 2.117 1.00 0.00 H new ATOM 0 HD2 PHE S 52 4.132 -2.173 6.064 1.00 0.00 H new ATOM 0 HE1 PHE S 52 5.580 -2.912 1.404 1.00 0.00 H new ATOM 0 HE2 PHE S 52 4.910 -4.401 5.351 1.00 0.00 H new ATOM 0 HZ PHE S 52 5.637 -4.777 3.022 1.00 0.00 H new ATOM 852 N ARG S 53 1.544 0.159 6.458 1.00 0.00 N ATOM 853 CA ARG S 53 0.807 -0.500 7.530 1.00 0.00 C ATOM 854 C ARG S 53 -0.704 -0.558 7.222 1.00 0.00 C ATOM 855 O ARG S 53 -1.328 -1.609 7.283 1.00 0.00 O ATOM 856 CB ARG S 53 1.109 0.190 8.876 1.00 0.00 C ATOM 857 CG ARG S 53 1.332 -0.824 10.009 1.00 0.00 C ATOM 858 CD ARG S 53 0.058 -1.560 10.450 1.00 0.00 C ATOM 859 NE ARG S 53 0.399 -2.919 10.859 1.00 0.00 N ATOM 860 CZ ARG S 53 -0.471 -3.728 11.501 1.00 0.00 C ATOM 861 NH1 ARG S 53 -1.691 -3.292 11.806 1.00 0.00 N ATOM 862 NH2 ARG S 53 -0.092 -4.962 11.828 1.00 0.00 N ATOM 0 H ARG S 53 2.001 1.033 6.716 1.00 0.00 H new ATOM 0 HA ARG S 53 1.141 -1.535 7.605 1.00 0.00 H new ATOM 0 HB2 ARG S 53 1.995 0.816 8.771 1.00 0.00 H new ATOM 0 HB3 ARG S 53 0.282 0.850 9.138 1.00 0.00 H new ATOM 0 HG2 ARG S 53 2.070 -1.558 9.685 1.00 0.00 H new ATOM 0 HG3 ARG S 53 1.755 -0.305 10.869 1.00 0.00 H new ATOM 0 HD2 ARG S 53 -0.415 -1.028 11.275 1.00 0.00 H new ATOM 0 HD3 ARG S 53 -0.662 -1.585 9.632 1.00 0.00 H new ATOM 0 HE ARG S 53 1.333 -3.272 10.651 1.00 0.00 H new ATOM 0 HH11 ARG S 53 -1.971 -2.344 11.555 1.00 0.00 H new ATOM 0 HH12 ARG S 53 -2.346 -3.906 12.291 1.00 0.00 H new ATOM 0 HH21 ARG S 53 0.846 -5.286 11.593 1.00 0.00 H new ATOM 0 HH22 ARG S 53 -0.740 -5.583 12.313 1.00 0.00 H new ATOM 876 N GLU S 54 -1.241 0.624 6.875 1.00 0.00 N ATOM 877 CA GLU S 54 -2.661 0.782 6.579 1.00 0.00 C ATOM 878 C GLU S 54 -3.080 -0.159 5.438 1.00 0.00 C ATOM 879 O GLU S 54 -4.042 -0.915 5.526 1.00 0.00 O ATOM 880 CB GLU S 54 -2.942 2.255 6.224 1.00 0.00 C ATOM 881 CG GLU S 54 -2.779 3.206 7.424 1.00 0.00 C ATOM 882 CD GLU S 54 -3.840 2.933 8.494 1.00 0.00 C ATOM 883 OE1 GLU S 54 -3.668 2.236 9.444 1.00 0.00 O ATOM 884 OE2 GLU S 54 -4.999 3.562 8.224 1.00 0.00 O ATOM 0 H GLU S 54 -0.702 1.486 6.794 1.00 0.00 H new ATOM 0 HA GLU S 54 -3.251 0.514 7.455 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -2.267 2.566 5.427 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -3.956 2.342 5.834 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -1.785 3.086 7.855 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -2.857 4.239 7.086 1.00 0.00 H new ATOM 892 N ARG S 55 -2.260 -0.097 4.372 1.00 0.00 N ATOM 893 CA ARG S 55 -2.497 -0.980 3.242 1.00 0.00 C ATOM 894 C ARG S 55 -2.448 -2.452 3.657 1.00 0.00 C ATOM 895 O ARG S 55 -3.204 -3.261 3.136 1.00 0.00 O ATOM 896 CB ARG S 55 -1.488 -0.710 2.114 1.00 0.00 C ATOM 897 CG ARG S 55 -1.812 0.553 1.301 1.00 0.00 C ATOM 898 CD ARG S 55 -3.229 0.588 0.693 1.00 0.00 C ATOM 899 NE ARG S 55 -3.601 -0.702 0.110 1.00 0.00 N ATOM 900 CZ ARG S 55 -4.461 -0.841 -0.935 1.00 0.00 C ATOM 901 NH1 ARG S 55 -4.996 0.222 -1.520 1.00 0.00 N ATOM 902 NH2 ARG S 55 -4.768 -2.050 -1.403 1.00 0.00 N ATOM 0 H ARG S 55 -1.462 0.532 4.280 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.500 -0.769 2.871 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -0.491 -0.612 2.543 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.464 -1.569 1.444 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -1.687 1.424 1.945 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -1.084 0.645 0.495 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -3.949 0.860 1.465 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -3.277 1.361 -0.074 1.00 0.00 H new ATOM 0 HE ARG S 55 -3.192 -1.546 0.511 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -4.764 1.158 -1.187 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -5.639 0.104 -2.303 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -4.357 -2.881 -0.977 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -5.414 -2.145 -2.187 1.00 0.00 H new ATOM 916 N LEU S 56 -1.554 -2.764 4.613 1.00 0.00 N ATOM 917 CA LEU S 56 -1.458 -4.141 5.085 1.00 0.00 C ATOM 918 C LEU S 56 -2.831 -4.707 5.505 1.00 0.00 C ATOM 919 O LEU S 56 -3.187 -5.815 5.126 1.00 0.00 O ATOM 920 CB LEU S 56 -0.418 -4.272 6.218 1.00 0.00 C ATOM 921 CG LEU S 56 0.692 -5.294 5.927 1.00 0.00 C ATOM 922 CD1 LEU S 56 0.146 -6.678 5.549 1.00 0.00 C ATOM 923 CD2 LEU S 56 1.658 -4.754 4.866 1.00 0.00 C ATOM 0 H LEU S 56 -0.914 -2.104 5.055 1.00 0.00 H new ATOM 0 HA LEU S 56 -1.112 -4.746 4.247 1.00 0.00 H new ATOM 0 HB2 LEU S 56 0.036 -3.297 6.396 1.00 0.00 H new ATOM 0 HB3 LEU S 56 -0.930 -4.558 7.137 1.00 0.00 H new ATOM 0 HG LEU S 56 1.247 -5.437 6.854 1.00 0.00 H new ATOM 0 HD11 LEU S 56 0.977 -7.356 5.355 1.00 0.00 H new ATOM 0 HD12 LEU S 56 -0.457 -7.068 6.369 1.00 0.00 H new ATOM 0 HD13 LEU S 56 -0.470 -6.594 4.654 1.00 0.00 H new ATOM 0 HD21 LEU S 56 2.437 -5.492 4.674 1.00 0.00 H new ATOM 0 HD22 LEU S 56 1.112 -4.555 3.944 1.00 0.00 H new ATOM 0 HD23 LEU S 56 2.113 -3.831 5.225 1.00 0.00 H new ATOM 935 N ILE S 57 -3.597 -3.893 6.265 1.00 0.00 N ATOM 936 CA ILE S 57 -4.923 -4.357 6.695 1.00 0.00 C ATOM 937 C ILE S 57 -5.825 -4.646 5.473 1.00 0.00 C ATOM 938 O ILE S 57 -6.477 -5.681 5.378 1.00 0.00 O ATOM 939 CB ILE S 57 -5.568 -3.354 7.680 1.00 0.00 C ATOM 940 CG1 ILE S 57 -4.681 -3.149 8.930 1.00 0.00 C ATOM 941 CG2 ILE S 57 -6.981 -3.790 8.104 1.00 0.00 C ATOM 942 CD1 ILE S 57 -3.968 -1.797 8.929 1.00 0.00 C ATOM 0 H ILE S 57 -3.333 -2.959 6.578 1.00 0.00 H new ATOM 0 HA ILE S 57 -4.805 -5.297 7.234 1.00 0.00 H new ATOM 0 HB ILE S 57 -5.654 -2.406 7.150 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -5.297 -3.230 9.825 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -3.940 -3.947 8.980 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -7.396 -3.057 8.796 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -7.620 -3.860 7.223 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -6.930 -4.762 8.594 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -3.359 -1.706 9.829 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -3.329 -1.724 8.049 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -4.707 -0.996 8.908 1.00 0.00 H new ATOM 954 N ALA S 58 -5.785 -3.691 4.524 1.00 0.00 N ATOM 955 CA ALA S 58 -6.567 -3.861 3.298 1.00 0.00 C ATOM 956 C ALA S 58 -6.176 -5.162 2.558 1.00 0.00 C ATOM 957 O ALA S 58 -6.992 -5.873 1.986 1.00 0.00 O ATOM 958 CB ALA S 58 -6.348 -2.639 2.392 1.00 0.00 C ATOM 0 H ALA S 58 -5.242 -2.830 4.582 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.622 -3.941 3.560 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -6.927 -2.757 1.476 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -6.672 -1.738 2.912 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.290 -2.555 2.144 1.00 0.00 H new ATOM 964 N HIS S 59 -4.859 -5.416 2.607 1.00 0.00 N ATOM 965 CA HIS S 59 -4.277 -6.521 1.859 1.00 0.00 C ATOM 966 C HIS S 59 -4.593 -7.852 2.511 1.00 0.00 C ATOM 967 O HIS S 59 -4.720 -8.863 1.840 1.00 0.00 O ATOM 968 CB HIS S 59 -2.761 -6.362 1.790 1.00 0.00 C ATOM 969 CG HIS S 59 -2.394 -5.189 0.914 1.00 0.00 C ATOM 970 ND1 HIS S 59 -1.138 -4.989 0.492 1.00 0.00 N ATOM 971 CD2 HIS S 59 -3.201 -4.165 0.385 1.00 0.00 C ATOM 972 CE1 HIS S 59 -1.173 -3.886 -0.270 1.00 0.00 C ATOM 973 NE2 HIS S 59 -2.398 -3.361 -0.357 1.00 0.00 N ATOM 0 H HIS S 59 -4.190 -4.873 3.153 1.00 0.00 H new ATOM 0 HA HIS S 59 -4.706 -6.504 0.857 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.358 -6.215 2.792 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.311 -7.273 1.396 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -4.263 -4.042 0.541 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -0.306 -3.468 -0.760 1.00 0.00 H new ATOM 0 HE2 HIS S 59 -2.674 -2.527 -0.875 1.00 0.00 H new ATOM 982 N ARG S 60 -4.729 -7.794 3.843 1.00 0.00 N ATOM 983 CA ARG S 60 -5.169 -8.968 4.576 1.00 0.00 C ATOM 984 C ARG S 60 -6.561 -9.377 4.076 1.00 0.00 C ATOM 985 O ARG S 60 -6.794 -10.518 3.701 1.00 0.00 O ATOM 986 CB ARG S 60 -5.147 -8.651 6.077 1.00 0.00 C ATOM 987 CG ARG S 60 -3.718 -8.374 6.583 1.00 0.00 C ATOM 988 CD ARG S 60 -3.076 -9.591 7.253 1.00 0.00 C ATOM 989 NE ARG S 60 -3.744 -9.885 8.517 1.00 0.00 N ATOM 990 CZ ARG S 60 -3.488 -9.195 9.651 1.00 0.00 C ATOM 991 NH1 ARG S 60 -2.578 -8.224 9.645 1.00 0.00 N ATOM 992 NH2 ARG S 60 -4.150 -9.489 10.767 1.00 0.00 N ATOM 0 H ARG S 60 -4.545 -6.968 4.413 1.00 0.00 H new ATOM 0 HA ARG S 60 -4.502 -9.814 4.409 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -5.777 -7.784 6.274 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -5.573 -9.487 6.631 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -3.097 -8.057 5.745 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -3.743 -7.547 7.292 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -3.139 -10.455 6.591 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -2.017 -9.401 7.429 1.00 0.00 H new ATOM 0 HE ARG S 60 -4.430 -10.639 8.546 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -2.075 -8.002 8.786 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -2.383 -7.702 10.500 1.00 0.00 H new ATOM 0 HH21 ARG S 60 -4.848 -10.233 10.765 1.00 0.00 H new ATOM 0 HH22 ARG S 60 -3.960 -8.971 11.625 1.00 0.00 H new ATOM 1006 N LEU S 61 -7.438 -8.355 4.026 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.782 -8.575 3.494 1.00 0.00 C ATOM 1008 C LEU S 61 -8.738 -9.177 2.075 1.00 0.00 C ATOM 1009 O LEU S 61 -9.349 -10.197 1.789 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.585 -7.258 3.527 1.00 0.00 C ATOM 1011 CG LEU S 61 -10.764 -7.285 4.513 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -11.819 -8.329 4.114 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -10.296 -7.478 5.963 1.00 0.00 C ATOM 0 H LEU S 61 -7.243 -7.403 4.338 1.00 0.00 H new ATOM 0 HA LEU S 61 -9.289 -9.303 4.128 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -8.916 -6.440 3.795 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -9.963 -7.046 2.527 1.00 0.00 H new ATOM 0 HG LEU S 61 -11.242 -6.307 4.459 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -12.635 -8.316 4.836 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -12.208 -8.093 3.123 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -11.364 -9.319 4.099 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -11.161 -7.491 6.626 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -9.758 -8.422 6.049 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -9.636 -6.658 6.244 1.00 0.00 H new ATOM 1025 N ALA S 62 -7.951 -8.508 1.211 1.00 0.00 N ATOM 1026 CA ALA S 62 -7.814 -8.990 -0.163 1.00 0.00 C ATOM 1027 C ALA S 62 -7.307 -10.449 -0.217 1.00 0.00 C ATOM 1028 O ALA S 62 -7.750 -11.259 -1.022 1.00 0.00 O ATOM 1029 CB ALA S 62 -6.866 -8.064 -0.934 1.00 0.00 C ATOM 0 H ALA S 62 -7.422 -7.665 1.434 1.00 0.00 H new ATOM 0 HA ALA S 62 -8.800 -8.978 -0.627 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -6.762 -8.421 -1.959 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.272 -7.052 -0.942 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -5.889 -8.059 -0.451 1.00 0.00 H new ATOM 1035 N SER S 63 -6.361 -10.720 0.705 1.00 0.00 N ATOM 1036 CA SER S 63 -5.714 -12.021 0.800 1.00 0.00 C ATOM 1037 C SER S 63 -6.766 -13.108 1.017 1.00 0.00 C ATOM 1038 O SER S 63 -6.901 -14.009 0.206 1.00 0.00 O ATOM 1039 CB SER S 63 -4.664 -12.033 1.932 1.00 0.00 C ATOM 1040 OG SER S 63 -3.829 -13.182 1.952 1.00 0.00 O ATOM 0 H SER S 63 -6.034 -10.042 1.394 1.00 0.00 H new ATOM 0 HA SER S 63 -5.191 -12.222 -0.135 1.00 0.00 H new ATOM 0 HB2 SER S 63 -4.037 -11.146 1.838 1.00 0.00 H new ATOM 0 HB3 SER S 63 -5.180 -11.958 2.889 1.00 0.00 H new ATOM 0 HG SER S 63 -3.193 -13.112 2.694 1.00 0.00 H new ATOM 1046 N VAL S 64 -7.521 -12.962 2.127 1.00 0.00 N ATOM 1047 CA VAL S 64 -8.545 -13.969 2.418 1.00 0.00 C ATOM 1048 C VAL S 64 -9.652 -13.969 1.343 1.00 0.00 C ATOM 1049 O VAL S 64 -10.261 -14.992 1.062 1.00 0.00 O ATOM 1050 CB VAL S 64 -9.130 -13.825 3.850 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -8.535 -14.875 4.798 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -8.963 -12.427 4.457 1.00 0.00 C ATOM 0 H VAL S 64 -7.445 -12.199 2.799 1.00 0.00 H new ATOM 0 HA VAL S 64 -8.053 -14.941 2.385 1.00 0.00 H new ATOM 0 HB VAL S 64 -10.201 -13.991 3.737 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -8.962 -14.751 5.793 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -8.766 -15.873 4.426 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -7.454 -14.748 4.849 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -9.397 -12.410 5.457 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -7.903 -12.181 4.518 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -9.470 -11.695 3.829 1.00 0.00 H new ATOM 1062 N ASN S 65 -9.862 -12.780 0.742 1.00 0.00 N ATOM 1063 CA ASN S 65 -10.908 -12.662 -0.270 1.00 0.00 C ATOM 1064 C ASN S 65 -10.601 -13.499 -1.534 1.00 0.00 C ATOM 1065 O ASN S 65 -11.523 -13.880 -2.239 1.00 0.00 O ATOM 1066 CB ASN S 65 -11.154 -11.180 -0.611 1.00 0.00 C ATOM 1067 CG ASN S 65 -12.456 -10.979 -1.406 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -13.356 -11.802 -1.397 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -12.516 -9.829 -2.087 1.00 0.00 N ATOM 0 H ASN S 65 -9.340 -11.925 0.935 1.00 0.00 H new ATOM 0 HA ASN S 65 -11.825 -13.075 0.150 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -11.198 -10.599 0.310 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -10.313 -10.797 -1.189 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -13.346 -9.604 -2.635 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -11.732 -9.177 -2.058 1.00 0.00 H new