USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=8 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 -162:sc= -0.025 (180deg=-0.373) USER MOD Single : S 15 LYS NZ :NH3+ 164:sc=-0.00776 (180deg=-0.131) USER MOD Single : S 17 ASN : amide:sc=-0.00491 X(o=-0.0049,f=0) USER MOD Single : S 28 LYS NZ :NH3+ -158:sc= -0.0974 (180deg=-0.84) USER MOD Single : S 31 TYR OH : rot 180:sc= 0 USER MOD Single : S 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : S 33 MET CE :methyl 164:sc= -1.41 (180deg=-2.36) USER MOD Single : S 44 GLN : amide:sc= -2.68 K(o=-2.7,f=-6.8!) USER MOD Single : S 47 HIS : no HD1:sc= -1.02 K(o=-1,f=-2.3!) USER MOD Single : S 50 SER OG : rot 180:sc= 0.00173 USER MOD Single : S 59 HIS : no HE2:sc= -5.64! C(o=-5.6!,f=-13!) USER MOD Single : S 63 SER OG : rot 180:sc= 0 USER MOD Single : S 65 ASN : amide:sc= -0.0436 K(o=-0.044,f=-1) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 0.738 8.436 -7.886 1.00 0.00 N ATOM 206 CA MET S 13 0.606 7.024 -8.255 1.00 0.00 C ATOM 207 C MET S 13 1.545 6.107 -7.439 1.00 0.00 C ATOM 208 O MET S 13 1.246 4.938 -7.223 1.00 0.00 O ATOM 209 CB MET S 13 0.834 6.821 -9.763 1.00 0.00 C ATOM 210 CG MET S 13 -0.373 7.234 -10.613 1.00 0.00 C ATOM 211 SD MET S 13 -1.779 6.130 -10.360 1.00 0.00 S ATOM 212 CE MET S 13 -1.185 4.696 -11.279 1.00 0.00 C ATOM 0 HA MET S 13 -0.417 6.736 -8.013 1.00 0.00 H new ATOM 0 HB2 MET S 13 1.705 7.398 -10.074 1.00 0.00 H new ATOM 0 HB3 MET S 13 1.063 5.772 -9.952 1.00 0.00 H new ATOM 0 HG2 MET S 13 -0.662 8.255 -10.362 1.00 0.00 H new ATOM 0 HG3 MET S 13 -0.094 7.232 -11.667 1.00 0.00 H new ATOM 0 HE1 MET S 13 -2.023 4.039 -11.510 1.00 0.00 H new ATOM 0 HE2 MET S 13 -0.717 5.026 -12.206 1.00 0.00 H new ATOM 0 HE3 MET S 13 -0.455 4.155 -10.677 1.00 0.00 H new ATOM 222 N ASP S 14 2.665 6.682 -6.950 1.00 0.00 N ATOM 223 CA ASP S 14 3.563 5.912 -6.078 1.00 0.00 C ATOM 224 C ASP S 14 2.798 5.190 -4.942 1.00 0.00 C ATOM 225 O ASP S 14 3.093 4.056 -4.586 1.00 0.00 O ATOM 226 CB ASP S 14 4.634 6.830 -5.469 1.00 0.00 C ATOM 227 CG ASP S 14 5.663 6.033 -4.661 1.00 0.00 C ATOM 228 OD1 ASP S 14 5.658 5.940 -3.473 1.00 0.00 O ATOM 229 OD2 ASP S 14 6.585 5.451 -5.450 1.00 0.00 O ATOM 0 H ASP S 14 2.958 7.641 -7.138 1.00 0.00 H new ATOM 0 HA ASP S 14 4.036 5.152 -6.700 1.00 0.00 H new ATOM 0 HB2 ASP S 14 5.140 7.378 -6.264 1.00 0.00 H new ATOM 0 HB3 ASP S 14 4.158 7.569 -4.825 1.00 0.00 H new ATOM 235 N LYS S 15 1.780 5.903 -4.420 1.00 0.00 N ATOM 236 CA LYS S 15 0.994 5.361 -3.317 1.00 0.00 C ATOM 237 C LYS S 15 0.336 4.009 -3.674 1.00 0.00 C ATOM 238 O LYS S 15 0.207 3.121 -2.835 1.00 0.00 O ATOM 239 CB LYS S 15 -0.096 6.370 -2.928 1.00 0.00 C ATOM 240 CG LYS S 15 0.437 7.741 -2.490 1.00 0.00 C ATOM 241 CD LYS S 15 1.346 7.672 -1.253 1.00 0.00 C ATOM 242 CE LYS S 15 1.354 8.989 -0.469 1.00 0.00 C ATOM 243 NZ LYS S 15 0.094 9.192 0.249 1.00 0.00 N ATOM 0 H LYS S 15 1.496 6.829 -4.740 1.00 0.00 H new ATOM 0 HA LYS S 15 1.673 5.186 -2.482 1.00 0.00 H new ATOM 0 HB2 LYS S 15 -0.766 6.508 -3.777 1.00 0.00 H new ATOM 0 HB3 LYS S 15 -0.691 5.949 -2.118 1.00 0.00 H new ATOM 0 HG2 LYS S 15 0.991 8.188 -3.315 1.00 0.00 H new ATOM 0 HG3 LYS S 15 -0.405 8.400 -2.277 1.00 0.00 H new ATOM 0 HD2 LYS S 15 1.010 6.865 -0.602 1.00 0.00 H new ATOM 0 HD3 LYS S 15 2.362 7.429 -1.564 1.00 0.00 H new ATOM 0 HE2 LYS S 15 2.182 8.987 0.240 1.00 0.00 H new ATOM 0 HE3 LYS S 15 1.522 9.820 -1.153 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 0.221 9.930 0.971 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 -0.644 9.486 -0.422 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 -0.191 8.304 0.709 1.00 0.00 H new ATOM 257 N VAL S 16 -0.082 3.916 -4.955 1.00 0.00 N ATOM 258 CA VAL S 16 -0.767 2.713 -5.419 1.00 0.00 C ATOM 259 C VAL S 16 0.265 1.585 -5.598 1.00 0.00 C ATOM 260 O VAL S 16 0.060 0.452 -5.184 1.00 0.00 O ATOM 261 CB VAL S 16 -1.647 2.989 -6.668 1.00 0.00 C ATOM 262 CG1 VAL S 16 -2.261 4.399 -6.638 1.00 0.00 C ATOM 263 CG2 VAL S 16 -0.979 2.725 -8.030 1.00 0.00 C ATOM 0 H VAL S 16 0.043 4.642 -5.660 1.00 0.00 H new ATOM 0 HA VAL S 16 -1.481 2.378 -4.667 1.00 0.00 H new ATOM 0 HB VAL S 16 -2.438 2.243 -6.588 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -2.869 4.550 -7.530 1.00 0.00 H new ATOM 0 HG12 VAL S 16 -2.886 4.505 -5.751 1.00 0.00 H new ATOM 0 HG13 VAL S 16 -1.464 5.142 -6.612 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -1.683 2.951 -8.831 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -0.098 3.359 -8.132 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -0.682 1.678 -8.093 1.00 0.00 H new ATOM 273 N ASN S 17 1.413 1.979 -6.185 1.00 0.00 N ATOM 274 CA ASN S 17 2.531 1.043 -6.349 1.00 0.00 C ATOM 275 C ASN S 17 2.870 0.347 -5.011 1.00 0.00 C ATOM 276 O ASN S 17 3.070 -0.858 -4.920 1.00 0.00 O ATOM 277 CB ASN S 17 3.739 1.809 -6.923 1.00 0.00 C ATOM 278 CG ASN S 17 5.035 0.988 -6.873 1.00 0.00 C ATOM 279 OD1 ASN S 17 5.295 0.143 -7.715 1.00 0.00 O ATOM 280 ND2 ASN S 17 5.820 1.282 -5.827 1.00 0.00 N ATOM 0 H ASN S 17 1.584 2.918 -6.544 1.00 0.00 H new ATOM 0 HA ASN S 17 2.253 0.253 -7.047 1.00 0.00 H new ATOM 0 HB2 ASN S 17 3.530 2.089 -7.955 1.00 0.00 H new ATOM 0 HB3 ASN S 17 3.877 2.734 -6.364 1.00 0.00 H new ATOM 0 HD21 ASN S 17 6.701 0.785 -5.695 1.00 0.00 H new ATOM 0 HD22 ASN S 17 5.536 2.002 -5.163 1.00 0.00 H new ATOM 287 N VAL S 18 2.878 1.192 -3.969 1.00 0.00 N ATOM 288 CA VAL S 18 3.142 0.677 -2.634 1.00 0.00 C ATOM 289 C VAL S 18 2.110 -0.399 -2.218 1.00 0.00 C ATOM 290 O VAL S 18 2.444 -1.447 -1.672 1.00 0.00 O ATOM 291 CB VAL S 18 3.190 1.869 -1.664 1.00 0.00 C ATOM 292 CG1 VAL S 18 3.209 1.380 -0.215 1.00 0.00 C ATOM 293 CG2 VAL S 18 4.415 2.748 -1.961 1.00 0.00 C ATOM 0 H VAL S 18 2.711 2.197 -4.027 1.00 0.00 H new ATOM 0 HA VAL S 18 4.104 0.166 -2.613 1.00 0.00 H new ATOM 0 HB VAL S 18 2.293 2.472 -1.806 1.00 0.00 H new ATOM 0 HG11 VAL S 18 3.243 2.237 0.458 1.00 0.00 H new ATOM 0 HG12 VAL S 18 2.309 0.798 -0.016 1.00 0.00 H new ATOM 0 HG13 VAL S 18 4.088 0.756 -0.053 1.00 0.00 H new ATOM 0 HG21 VAL S 18 4.437 3.588 -1.267 1.00 0.00 H new ATOM 0 HG22 VAL S 18 5.324 2.157 -1.844 1.00 0.00 H new ATOM 0 HG23 VAL S 18 4.355 3.123 -2.983 1.00 0.00 H new ATOM 303 N ASP S 19 0.834 -0.085 -2.505 1.00 0.00 N ATOM 304 CA ASP S 19 -0.227 -1.012 -2.124 1.00 0.00 C ATOM 305 C ASP S 19 -0.042 -2.383 -2.823 1.00 0.00 C ATOM 306 O ASP S 19 -0.183 -3.437 -2.213 1.00 0.00 O ATOM 307 CB ASP S 19 -1.602 -0.308 -2.280 1.00 0.00 C ATOM 308 CG ASP S 19 -2.559 -0.808 -3.379 1.00 0.00 C ATOM 309 OD1 ASP S 19 -3.665 -1.163 -3.119 1.00 0.00 O ATOM 310 OD2 ASP S 19 -2.019 -0.932 -4.596 1.00 0.00 O ATOM 0 H ASP S 19 0.528 0.765 -2.978 1.00 0.00 H new ATOM 0 HA ASP S 19 -0.176 -1.277 -1.068 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -2.124 -0.383 -1.326 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -1.415 0.751 -2.459 1.00 0.00 H new ATOM 316 N LEU S 20 0.312 -2.310 -4.116 1.00 0.00 N ATOM 317 CA LEU S 20 0.618 -3.509 -4.899 1.00 0.00 C ATOM 318 C LEU S 20 1.616 -4.425 -4.161 1.00 0.00 C ATOM 319 O LEU S 20 1.388 -5.622 -4.001 1.00 0.00 O ATOM 320 CB LEU S 20 1.058 -3.047 -6.304 1.00 0.00 C ATOM 321 CG LEU S 20 1.964 -3.967 -7.150 1.00 0.00 C ATOM 322 CD1 LEU S 20 3.454 -3.853 -6.782 1.00 0.00 C ATOM 323 CD2 LEU S 20 1.492 -5.427 -7.210 1.00 0.00 C ATOM 0 H LEU S 20 0.392 -1.436 -4.636 1.00 0.00 H new ATOM 0 HA LEU S 20 -0.259 -4.145 -5.023 1.00 0.00 H new ATOM 0 HB2 LEU S 20 0.155 -2.853 -6.883 1.00 0.00 H new ATOM 0 HB3 LEU S 20 1.574 -2.094 -6.189 1.00 0.00 H new ATOM 0 HG LEU S 20 1.864 -3.586 -8.166 1.00 0.00 H new ATOM 0 HD11 LEU S 20 4.037 -4.525 -7.412 1.00 0.00 H new ATOM 0 HD12 LEU S 20 3.790 -2.828 -6.937 1.00 0.00 H new ATOM 0 HD13 LEU S 20 3.592 -4.126 -5.736 1.00 0.00 H new ATOM 0 HD21 LEU S 20 2.182 -6.007 -7.823 1.00 0.00 H new ATOM 0 HD22 LEU S 20 1.464 -5.842 -6.203 1.00 0.00 H new ATOM 0 HD23 LEU S 20 0.494 -5.469 -7.647 1.00 0.00 H new ATOM 335 N ALA S 21 2.696 -3.790 -3.670 1.00 0.00 N ATOM 336 CA ALA S 21 3.703 -4.561 -2.943 1.00 0.00 C ATOM 337 C ALA S 21 3.093 -5.280 -1.717 1.00 0.00 C ATOM 338 O ALA S 21 3.356 -6.451 -1.463 1.00 0.00 O ATOM 339 CB ALA S 21 4.868 -3.639 -2.569 1.00 0.00 C ATOM 0 H ALA S 21 2.884 -2.792 -3.760 1.00 0.00 H new ATOM 0 HA ALA S 21 4.088 -5.353 -3.586 1.00 0.00 H new ATOM 0 HB1 ALA S 21 5.623 -4.208 -2.026 1.00 0.00 H new ATOM 0 HB2 ALA S 21 5.309 -3.224 -3.475 1.00 0.00 H new ATOM 0 HB3 ALA S 21 4.502 -2.828 -1.939 1.00 0.00 H new ATOM 345 N ALA S 22 2.220 -4.539 -1.001 1.00 0.00 N ATOM 346 CA ALA S 22 1.542 -5.129 0.158 1.00 0.00 C ATOM 347 C ALA S 22 0.731 -6.390 -0.232 1.00 0.00 C ATOM 348 O ALA S 22 0.699 -7.384 0.485 1.00 0.00 O ATOM 349 CB ALA S 22 0.664 -4.084 0.863 1.00 0.00 C ATOM 0 H ALA S 22 1.979 -3.568 -1.199 1.00 0.00 H new ATOM 0 HA ALA S 22 2.307 -5.454 0.863 1.00 0.00 H new ATOM 0 HB1 ALA S 22 0.170 -4.542 1.720 1.00 0.00 H new ATOM 0 HB2 ALA S 22 1.286 -3.256 1.203 1.00 0.00 H new ATOM 0 HB3 ALA S 22 -0.088 -3.711 0.167 1.00 0.00 H new ATOM 355 N ALA S 23 0.097 -6.310 -1.419 1.00 0.00 N ATOM 356 CA ALA S 23 -0.632 -7.473 -1.936 1.00 0.00 C ATOM 357 C ALA S 23 0.281 -8.711 -2.083 1.00 0.00 C ATOM 358 O ALA S 23 -0.106 -9.837 -1.791 1.00 0.00 O ATOM 359 CB ALA S 23 -1.310 -7.128 -3.271 1.00 0.00 C ATOM 0 H ALA S 23 0.076 -5.483 -2.015 1.00 0.00 H new ATOM 0 HA ALA S 23 -1.402 -7.730 -1.208 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.847 -8.001 -3.643 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -2.011 -6.307 -3.122 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.553 -6.831 -3.997 1.00 0.00 H new ATOM 365 N GLY S 24 1.520 -8.419 -2.519 1.00 0.00 N ATOM 366 CA GLY S 24 2.530 -9.466 -2.647 1.00 0.00 C ATOM 367 C GLY S 24 2.775 -10.215 -1.325 1.00 0.00 C ATOM 368 O GLY S 24 2.983 -11.421 -1.298 1.00 0.00 O ATOM 0 H GLY S 24 1.834 -7.485 -2.782 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.216 -10.177 -3.411 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.466 -9.024 -2.989 1.00 0.00 H new ATOM 372 N VAL S 25 2.700 -9.439 -0.227 1.00 0.00 N ATOM 373 CA VAL S 25 2.877 -10.033 1.099 1.00 0.00 C ATOM 374 C VAL S 25 1.679 -10.901 1.455 1.00 0.00 C ATOM 375 O VAL S 25 1.806 -11.928 2.100 1.00 0.00 O ATOM 376 CB VAL S 25 3.022 -8.985 2.213 1.00 0.00 C ATOM 377 CG1 VAL S 25 3.740 -9.576 3.439 1.00 0.00 C ATOM 378 CG2 VAL S 25 3.761 -7.761 1.718 1.00 0.00 C ATOM 0 H VAL S 25 2.524 -8.434 -0.234 1.00 0.00 H new ATOM 0 HA VAL S 25 3.795 -10.617 1.039 1.00 0.00 H new ATOM 0 HB VAL S 25 2.018 -8.685 2.511 1.00 0.00 H new ATOM 0 HG11 VAL S 25 3.829 -8.812 4.212 1.00 0.00 H new ATOM 0 HG12 VAL S 25 3.166 -10.418 3.826 1.00 0.00 H new ATOM 0 HG13 VAL S 25 4.734 -9.916 3.149 1.00 0.00 H new ATOM 0 HG21 VAL S 25 3.849 -7.037 2.528 1.00 0.00 H new ATOM 0 HG22 VAL S 25 4.756 -8.049 1.380 1.00 0.00 H new ATOM 0 HG23 VAL S 25 3.211 -7.314 0.890 1.00 0.00 H new ATOM 388 N ALA S 26 0.491 -10.458 1.007 1.00 0.00 N ATOM 389 CA ALA S 26 -0.664 -11.321 1.236 1.00 0.00 C ATOM 390 C ALA S 26 -0.450 -12.677 0.530 1.00 0.00 C ATOM 391 O ALA S 26 -0.734 -13.742 1.070 1.00 0.00 O ATOM 392 CB ALA S 26 -1.948 -10.627 0.781 1.00 0.00 C ATOM 0 H ALA S 26 0.316 -9.578 0.522 1.00 0.00 H new ATOM 0 HA ALA S 26 -0.769 -11.516 2.303 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.799 -11.284 0.959 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -2.080 -9.702 1.342 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.881 -10.399 -0.283 1.00 0.00 H new ATOM 398 N PHE S 27 0.161 -12.540 -0.666 1.00 0.00 N ATOM 399 CA PHE S 27 0.579 -13.665 -1.497 1.00 0.00 C ATOM 400 C PHE S 27 1.845 -14.383 -0.946 1.00 0.00 C ATOM 401 O PHE S 27 2.462 -15.171 -1.646 1.00 0.00 O ATOM 402 CB PHE S 27 0.811 -13.140 -2.936 1.00 0.00 C ATOM 403 CG PHE S 27 0.673 -14.137 -4.070 1.00 0.00 C ATOM 404 CD1 PHE S 27 0.455 -15.502 -3.871 1.00 0.00 C ATOM 405 CD2 PHE S 27 0.766 -13.668 -5.379 1.00 0.00 C ATOM 406 CE1 PHE S 27 0.330 -16.367 -4.951 1.00 0.00 C ATOM 407 CE2 PHE S 27 0.645 -14.531 -6.462 1.00 0.00 C ATOM 408 CZ PHE S 27 0.427 -15.885 -6.248 1.00 0.00 C ATOM 0 H PHE S 27 0.375 -11.631 -1.077 1.00 0.00 H new ATOM 0 HA PHE S 27 -0.208 -14.419 -1.491 1.00 0.00 H new ATOM 0 HB2 PHE S 27 0.109 -12.326 -3.115 1.00 0.00 H new ATOM 0 HB3 PHE S 27 1.813 -12.713 -2.982 1.00 0.00 H new ATOM 0 HD1 PHE S 27 0.383 -15.890 -2.866 1.00 0.00 H new ATOM 0 HD2 PHE S 27 0.935 -12.616 -5.555 1.00 0.00 H new ATOM 0 HE1 PHE S 27 0.157 -17.419 -4.780 1.00 0.00 H new ATOM 0 HE2 PHE S 27 0.721 -14.148 -7.469 1.00 0.00 H new ATOM 0 HZ PHE S 27 0.333 -16.559 -7.086 1.00 0.00 H new ATOM 418 N LYS S 28 2.181 -14.150 0.343 1.00 0.00 N ATOM 419 CA LYS S 28 3.245 -14.909 1.015 1.00 0.00 C ATOM 420 C LYS S 28 2.955 -16.426 1.086 1.00 0.00 C ATOM 421 O LYS S 28 3.825 -17.223 1.402 1.00 0.00 O ATOM 422 CB LYS S 28 3.529 -14.355 2.422 1.00 0.00 C ATOM 423 CG LYS S 28 2.285 -14.304 3.320 1.00 0.00 C ATOM 424 CD LYS S 28 2.055 -15.513 4.231 1.00 0.00 C ATOM 425 CE LYS S 28 0.566 -15.664 4.575 1.00 0.00 C ATOM 426 NZ LYS S 28 -0.149 -14.386 4.642 1.00 0.00 N ATOM 0 H LYS S 28 1.731 -13.447 0.930 1.00 0.00 H new ATOM 0 HA LYS S 28 4.135 -14.781 0.399 1.00 0.00 H new ATOM 0 HB2 LYS S 28 4.289 -14.973 2.901 1.00 0.00 H new ATOM 0 HB3 LYS S 28 3.944 -13.351 2.332 1.00 0.00 H new ATOM 0 HG2 LYS S 28 2.350 -13.413 3.944 1.00 0.00 H new ATOM 0 HG3 LYS S 28 1.408 -14.184 2.683 1.00 0.00 H new ATOM 0 HD2 LYS S 28 2.412 -16.418 3.739 1.00 0.00 H new ATOM 0 HD3 LYS S 28 2.634 -15.399 5.147 1.00 0.00 H new ATOM 0 HE2 LYS S 28 0.091 -16.299 3.827 1.00 0.00 H new ATOM 0 HE3 LYS S 28 0.472 -16.175 5.533 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 -1.007 -14.498 5.219 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 0.466 -13.666 5.072 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 -0.414 -14.086 3.682 1.00 0.00 H new ATOM 440 N GLU S 29 1.710 -16.805 0.731 1.00 0.00 N ATOM 441 CA GLU S 29 1.416 -18.224 0.517 1.00 0.00 C ATOM 442 C GLU S 29 2.322 -18.850 -0.581 1.00 0.00 C ATOM 443 O GLU S 29 2.488 -20.061 -0.661 1.00 0.00 O ATOM 444 CB GLU S 29 -0.075 -18.394 0.186 1.00 0.00 C ATOM 445 CG GLU S 29 -1.015 -18.009 1.345 1.00 0.00 C ATOM 446 CD GLU S 29 -0.913 -19.000 2.514 1.00 0.00 C ATOM 447 OE1 GLU S 29 -1.601 -19.961 2.645 1.00 0.00 O ATOM 448 OE2 GLU S 29 0.029 -18.637 3.407 1.00 0.00 O ATOM 0 H GLU S 29 0.923 -16.171 0.592 1.00 0.00 H new ATOM 0 HA GLU S 29 1.638 -18.765 1.437 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -0.317 -17.784 -0.684 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -0.261 -19.432 -0.091 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -0.769 -17.007 1.695 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -2.043 -17.977 0.984 1.00 0.00 H new ATOM 456 N ARG S 30 2.972 -17.957 -1.355 1.00 0.00 N ATOM 457 CA ARG S 30 4.111 -18.326 -2.189 1.00 0.00 C ATOM 458 C ARG S 30 5.325 -18.858 -1.393 1.00 0.00 C ATOM 459 O ARG S 30 6.386 -18.959 -1.976 1.00 0.00 O ATOM 460 CB ARG S 30 4.569 -17.119 -3.039 1.00 0.00 C ATOM 461 CG ARG S 30 3.865 -17.004 -4.386 1.00 0.00 C ATOM 462 CD ARG S 30 4.052 -15.620 -5.021 1.00 0.00 C ATOM 463 NE ARG S 30 5.062 -15.645 -6.079 1.00 0.00 N ATOM 464 CZ ARG S 30 5.035 -14.774 -7.117 1.00 0.00 C ATOM 465 NH1 ARG S 30 4.103 -13.825 -7.168 1.00 0.00 N ATOM 466 NH2 ARG S 30 5.939 -14.869 -8.089 1.00 0.00 N ATOM 0 H ARG S 30 2.717 -16.971 -1.413 1.00 0.00 H new ATOM 0 HA ARG S 30 3.756 -19.139 -2.822 1.00 0.00 H new ATOM 0 HB2 ARG S 30 4.398 -16.204 -2.472 1.00 0.00 H new ATOM 0 HB3 ARG S 30 5.643 -17.194 -3.208 1.00 0.00 H new ATOM 0 HG2 ARG S 30 4.251 -17.767 -5.062 1.00 0.00 H new ATOM 0 HG3 ARG S 30 2.801 -17.202 -4.256 1.00 0.00 H new ATOM 0 HD2 ARG S 30 3.103 -15.276 -5.432 1.00 0.00 H new ATOM 0 HD3 ARG S 30 4.346 -14.904 -4.254 1.00 0.00 H new ATOM 0 HE ARG S 30 5.809 -16.338 -6.034 1.00 0.00 H new ATOM 0 HH11 ARG S 30 3.408 -13.753 -6.425 1.00 0.00 H new ATOM 0 HH12 ARG S 30 4.084 -13.170 -7.950 1.00 0.00 H new ATOM 0 HH21 ARG S 30 6.652 -15.597 -8.053 1.00 0.00 H new ATOM 0 HH22 ARG S 30 5.919 -14.213 -8.870 1.00 0.00 H new ATOM 480 N TYR S 31 5.188 -19.222 -0.100 1.00 0.00 N ATOM 481 CA TYR S 31 6.290 -19.903 0.598 1.00 0.00 C ATOM 482 C TYR S 31 6.571 -21.313 0.025 1.00 0.00 C ATOM 483 O TYR S 31 7.614 -21.895 0.282 1.00 0.00 O ATOM 484 CB TYR S 31 6.000 -19.988 2.115 1.00 0.00 C ATOM 485 CG TYR S 31 6.674 -18.899 2.916 1.00 0.00 C ATOM 486 CD1 TYR S 31 6.672 -17.580 2.479 1.00 0.00 C ATOM 487 CD2 TYR S 31 7.318 -19.201 4.114 1.00 0.00 C ATOM 488 CE1 TYR S 31 7.300 -16.579 3.209 1.00 0.00 C ATOM 489 CE2 TYR S 31 7.944 -18.203 4.852 1.00 0.00 C ATOM 490 CZ TYR S 31 7.934 -16.892 4.401 1.00 0.00 C ATOM 491 OH TYR S 31 8.552 -15.905 5.138 1.00 0.00 O ATOM 0 H TYR S 31 4.353 -19.061 0.463 1.00 0.00 H new ATOM 0 HA TYR S 31 7.187 -19.305 0.436 1.00 0.00 H new ATOM 0 HB2 TYR S 31 4.923 -19.933 2.275 1.00 0.00 H new ATOM 0 HB3 TYR S 31 6.329 -20.959 2.487 1.00 0.00 H new ATOM 0 HD1 TYR S 31 6.173 -17.329 1.555 1.00 0.00 H new ATOM 0 HD2 TYR S 31 7.331 -20.220 4.473 1.00 0.00 H new ATOM 0 HE1 TYR S 31 7.294 -15.561 2.849 1.00 0.00 H new ATOM 0 HE2 TYR S 31 8.440 -18.450 5.779 1.00 0.00 H new ATOM 0 HH TYR S 31 8.945 -16.297 5.945 1.00 0.00 H new ATOM 501 N ASN S 32 5.610 -21.825 -0.777 1.00 0.00 N ATOM 502 CA ASN S 32 5.892 -23.051 -1.541 1.00 0.00 C ATOM 503 C ASN S 32 6.842 -22.759 -2.735 1.00 0.00 C ATOM 504 O ASN S 32 7.371 -23.650 -3.383 1.00 0.00 O ATOM 505 CB ASN S 32 4.563 -23.656 -2.048 1.00 0.00 C ATOM 506 CG ASN S 32 4.466 -25.158 -1.758 1.00 0.00 C ATOM 507 OD1 ASN S 32 4.997 -25.992 -2.473 1.00 0.00 O ATOM 508 ND2 ASN S 32 3.732 -25.458 -0.680 1.00 0.00 N ATOM 0 H ASN S 32 4.679 -21.429 -0.906 1.00 0.00 H new ATOM 0 HA ASN S 32 6.391 -23.765 -0.886 1.00 0.00 H new ATOM 0 HB2 ASN S 32 3.727 -23.141 -1.575 1.00 0.00 H new ATOM 0 HB3 ASN S 32 4.475 -23.488 -3.121 1.00 0.00 H new ATOM 0 HD21 ASN S 32 3.590 -26.433 -0.415 1.00 0.00 H new ATOM 0 HD22 ASN S 32 3.315 -24.712 -0.124 1.00 0.00 H new ATOM 515 N MET S 33 6.966 -21.447 -2.999 1.00 0.00 N ATOM 516 CA MET S 33 7.710 -20.831 -4.086 1.00 0.00 C ATOM 517 C MET S 33 8.635 -19.802 -3.367 1.00 0.00 C ATOM 518 O MET S 33 8.828 -19.914 -2.162 1.00 0.00 O ATOM 519 CB MET S 33 6.653 -20.208 -5.034 1.00 0.00 C ATOM 520 CG MET S 33 5.564 -21.184 -5.529 1.00 0.00 C ATOM 521 SD MET S 33 3.923 -20.430 -5.526 1.00 0.00 S ATOM 522 CE MET S 33 3.218 -21.280 -4.101 1.00 0.00 C ATOM 0 H MET S 33 6.513 -20.748 -2.410 1.00 0.00 H new ATOM 0 HA MET S 33 8.327 -21.487 -4.700 1.00 0.00 H new ATOM 0 HB2 MET S 33 6.169 -19.378 -4.519 1.00 0.00 H new ATOM 0 HB3 MET S 33 7.166 -19.790 -5.900 1.00 0.00 H new ATOM 0 HG2 MET S 33 5.808 -21.517 -6.538 1.00 0.00 H new ATOM 0 HG3 MET S 33 5.556 -22.070 -4.894 1.00 0.00 H new ATOM 0 HE1 MET S 33 2.324 -20.753 -3.768 1.00 0.00 H new ATOM 0 HE2 MET S 33 2.955 -22.300 -4.380 1.00 0.00 H new ATOM 0 HE3 MET S 33 3.948 -21.302 -3.292 1.00 0.00 H new ATOM 532 N PRO S 34 9.203 -18.788 -4.082 1.00 0.00 N ATOM 533 CA PRO S 34 9.886 -17.683 -3.409 1.00 0.00 C ATOM 534 C PRO S 34 8.983 -16.428 -3.288 1.00 0.00 C ATOM 535 O PRO S 34 8.411 -15.959 -4.267 1.00 0.00 O ATOM 536 CB PRO S 34 11.064 -17.407 -4.348 1.00 0.00 C ATOM 537 CG PRO S 34 10.572 -17.801 -5.748 1.00 0.00 C ATOM 538 CD PRO S 34 9.377 -18.742 -5.532 1.00 0.00 C ATOM 0 HA PRO S 34 10.174 -17.924 -2.386 1.00 0.00 H new ATOM 0 HB2 PRO S 34 11.355 -16.357 -4.315 1.00 0.00 H new ATOM 0 HB3 PRO S 34 11.940 -17.989 -4.061 1.00 0.00 H new ATOM 0 HG2 PRO S 34 10.276 -16.921 -6.319 1.00 0.00 H new ATOM 0 HG3 PRO S 34 11.361 -18.297 -6.313 1.00 0.00 H new ATOM 0 HD2 PRO S 34 8.482 -18.366 -6.027 1.00 0.00 H new ATOM 0 HD3 PRO S 34 9.574 -19.734 -5.939 1.00 0.00 H new ATOM 546 N VAL S 35 8.907 -15.903 -2.045 1.00 0.00 N ATOM 547 CA VAL S 35 8.259 -14.614 -1.790 1.00 0.00 C ATOM 548 C VAL S 35 8.908 -13.976 -0.545 1.00 0.00 C ATOM 549 O VAL S 35 8.740 -14.432 0.580 1.00 0.00 O ATOM 550 CB VAL S 35 6.735 -14.791 -1.623 1.00 0.00 C ATOM 551 CG1 VAL S 35 6.389 -15.848 -0.564 1.00 0.00 C ATOM 552 CG2 VAL S 35 6.006 -13.468 -1.328 1.00 0.00 C ATOM 0 H VAL S 35 9.286 -16.355 -1.213 1.00 0.00 H new ATOM 0 HA VAL S 35 8.402 -13.948 -2.641 1.00 0.00 H new ATOM 0 HB VAL S 35 6.375 -15.148 -2.588 1.00 0.00 H new ATOM 0 HG11 VAL S 35 5.306 -15.939 -0.481 1.00 0.00 H new ATOM 0 HG12 VAL S 35 6.812 -16.809 -0.857 1.00 0.00 H new ATOM 0 HG13 VAL S 35 6.803 -15.548 0.399 1.00 0.00 H new ATOM 0 HG21 VAL S 35 4.938 -13.657 -1.221 1.00 0.00 H new ATOM 0 HG22 VAL S 35 6.393 -13.038 -0.404 1.00 0.00 H new ATOM 0 HG23 VAL S 35 6.170 -12.771 -2.150 1.00 0.00 H new ATOM 562 N ILE S 36 9.670 -12.897 -0.803 1.00 0.00 N ATOM 563 CA ILE S 36 10.393 -12.267 0.296 1.00 0.00 C ATOM 564 C ILE S 36 9.475 -11.257 1.008 1.00 0.00 C ATOM 565 O ILE S 36 9.445 -10.078 0.681 1.00 0.00 O ATOM 566 CB ILE S 36 11.691 -11.599 -0.203 1.00 0.00 C ATOM 567 CG1 ILE S 36 12.472 -12.525 -1.157 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.551 -11.181 1.002 1.00 0.00 C ATOM 569 CD1 ILE S 36 13.893 -12.039 -1.466 1.00 0.00 C ATOM 0 H ILE S 36 9.793 -12.466 -1.719 1.00 0.00 H new ATOM 0 HA ILE S 36 10.686 -13.034 1.013 1.00 0.00 H new ATOM 0 HB ILE S 36 11.429 -10.708 -0.774 1.00 0.00 H new ATOM 0 HG12 ILE S 36 12.526 -13.521 -0.718 1.00 0.00 H new ATOM 0 HG13 ILE S 36 11.919 -12.618 -2.092 1.00 0.00 H new ATOM 0 HG21 ILE S 36 13.468 -10.709 0.648 1.00 0.00 H new ATOM 0 HG22 ILE S 36 11.994 -10.476 1.619 1.00 0.00 H new ATOM 0 HG23 ILE S 36 12.801 -12.062 1.594 1.00 0.00 H new ATOM 0 HD11 ILE S 36 14.379 -12.742 -2.143 1.00 0.00 H new ATOM 0 HD12 ILE S 36 13.847 -11.056 -1.935 1.00 0.00 H new ATOM 0 HD13 ILE S 36 14.464 -11.973 -0.540 1.00 0.00 H new ATOM 581 N ALA S 37 8.764 -11.788 2.023 1.00 0.00 N ATOM 582 CA ALA S 37 7.856 -10.957 2.815 1.00 0.00 C ATOM 583 C ALA S 37 8.552 -9.682 3.341 1.00 0.00 C ATOM 584 O ALA S 37 8.194 -8.570 2.993 1.00 0.00 O ATOM 585 CB ALA S 37 7.267 -11.786 3.965 1.00 0.00 C ATOM 0 H ALA S 37 8.803 -12.768 2.304 1.00 0.00 H new ATOM 0 HA ALA S 37 7.045 -10.624 2.168 1.00 0.00 H new ATOM 0 HB1 ALA S 37 6.591 -11.164 4.553 1.00 0.00 H new ATOM 0 HB2 ALA S 37 6.717 -12.634 3.558 1.00 0.00 H new ATOM 0 HB3 ALA S 37 8.073 -12.148 4.602 1.00 0.00 H new ATOM 591 N GLU S 38 9.584 -9.910 4.171 1.00 0.00 N ATOM 592 CA GLU S 38 10.347 -8.828 4.804 1.00 0.00 C ATOM 593 C GLU S 38 10.744 -7.693 3.829 1.00 0.00 C ATOM 594 O GLU S 38 10.639 -6.513 4.147 1.00 0.00 O ATOM 595 CB GLU S 38 11.585 -9.366 5.567 1.00 0.00 C ATOM 596 CG GLU S 38 12.293 -10.601 4.967 1.00 0.00 C ATOM 597 CD GLU S 38 11.573 -11.916 5.312 1.00 0.00 C ATOM 598 OE1 GLU S 38 10.466 -11.976 5.751 1.00 0.00 O ATOM 599 OE2 GLU S 38 12.319 -12.999 5.034 1.00 0.00 O ATOM 0 H GLU S 38 9.909 -10.845 4.419 1.00 0.00 H new ATOM 0 HA GLU S 38 9.666 -8.381 5.528 1.00 0.00 H new ATOM 0 HB2 GLU S 38 12.315 -8.560 5.641 1.00 0.00 H new ATOM 0 HB3 GLU S 38 11.277 -9.612 6.583 1.00 0.00 H new ATOM 0 HG2 GLU S 38 12.348 -10.494 3.884 1.00 0.00 H new ATOM 0 HG3 GLU S 38 13.318 -10.644 5.336 1.00 0.00 H new ATOM 607 N ALA S 39 11.196 -8.112 2.629 1.00 0.00 N ATOM 608 CA ALA S 39 11.687 -7.152 1.642 1.00 0.00 C ATOM 609 C ALA S 39 10.637 -6.088 1.307 1.00 0.00 C ATOM 610 O ALA S 39 10.969 -4.954 0.994 1.00 0.00 O ATOM 611 CB ALA S 39 12.104 -7.865 0.353 1.00 0.00 C ATOM 0 H ALA S 39 11.228 -9.087 2.332 1.00 0.00 H new ATOM 0 HA ALA S 39 12.551 -6.658 2.087 1.00 0.00 H new ATOM 0 HB1 ALA S 39 12.466 -7.132 -0.368 1.00 0.00 H new ATOM 0 HB2 ALA S 39 12.897 -8.580 0.573 1.00 0.00 H new ATOM 0 HB3 ALA S 39 11.246 -8.392 -0.065 1.00 0.00 H new ATOM 617 N VAL S 40 9.363 -6.505 1.414 1.00 0.00 N ATOM 618 CA VAL S 40 8.260 -5.617 1.087 1.00 0.00 C ATOM 619 C VAL S 40 8.335 -4.289 1.870 1.00 0.00 C ATOM 620 O VAL S 40 8.123 -3.201 1.348 1.00 0.00 O ATOM 621 CB VAL S 40 6.937 -6.363 1.346 1.00 0.00 C ATOM 622 CG1 VAL S 40 6.479 -6.341 2.827 1.00 0.00 C ATOM 623 CG2 VAL S 40 5.873 -5.839 0.378 1.00 0.00 C ATOM 0 H VAL S 40 9.086 -7.438 1.720 1.00 0.00 H new ATOM 0 HA VAL S 40 8.320 -5.342 0.034 1.00 0.00 H new ATOM 0 HB VAL S 40 7.103 -7.422 1.151 1.00 0.00 H new ATOM 0 HG11 VAL S 40 5.541 -6.887 2.926 1.00 0.00 H new ATOM 0 HG12 VAL S 40 7.240 -6.811 3.450 1.00 0.00 H new ATOM 0 HG13 VAL S 40 6.334 -5.309 3.148 1.00 0.00 H new ATOM 0 HG21 VAL S 40 4.933 -6.361 0.554 1.00 0.00 H new ATOM 0 HG22 VAL S 40 5.730 -4.770 0.538 1.00 0.00 H new ATOM 0 HG23 VAL S 40 6.198 -6.012 -0.648 1.00 0.00 H new ATOM 633 N GLU S 41 8.675 -4.462 3.162 1.00 0.00 N ATOM 634 CA GLU S 41 8.749 -3.326 4.061 1.00 0.00 C ATOM 635 C GLU S 41 9.888 -2.424 3.603 1.00 0.00 C ATOM 636 O GLU S 41 9.761 -1.215 3.512 1.00 0.00 O ATOM 637 CB GLU S 41 8.964 -3.827 5.500 1.00 0.00 C ATOM 638 CG GLU S 41 9.508 -2.745 6.448 1.00 0.00 C ATOM 639 CD GLU S 41 9.353 -3.165 7.905 1.00 0.00 C ATOM 640 OE1 GLU S 41 8.318 -3.081 8.491 1.00 0.00 O ATOM 641 OE2 GLU S 41 10.506 -3.574 8.466 1.00 0.00 O ATOM 0 H GLU S 41 8.896 -5.363 3.587 1.00 0.00 H new ATOM 0 HA GLU S 41 7.822 -2.753 4.045 1.00 0.00 H new ATOM 0 HB2 GLU S 41 8.018 -4.201 5.892 1.00 0.00 H new ATOM 0 HB3 GLU S 41 9.657 -4.668 5.484 1.00 0.00 H new ATOM 0 HG2 GLU S 41 10.560 -2.561 6.229 1.00 0.00 H new ATOM 0 HG3 GLU S 41 8.978 -1.808 6.278 1.00 0.00 H new ATOM 649 N ARG S 42 11.006 -3.110 3.327 1.00 0.00 N ATOM 650 CA ARG S 42 12.229 -2.408 2.971 1.00 0.00 C ATOM 651 C ARG S 42 12.078 -1.669 1.624 1.00 0.00 C ATOM 652 O ARG S 42 12.723 -0.661 1.370 1.00 0.00 O ATOM 653 CB ARG S 42 13.394 -3.410 2.931 1.00 0.00 C ATOM 654 CG ARG S 42 13.393 -4.388 4.119 1.00 0.00 C ATOM 655 CD ARG S 42 14.678 -5.215 4.201 1.00 0.00 C ATOM 656 NE ARG S 42 15.732 -4.415 4.819 1.00 0.00 N ATOM 657 CZ ARG S 42 17.053 -4.591 4.590 1.00 0.00 C ATOM 658 NH1 ARG S 42 17.471 -5.479 3.691 1.00 0.00 N ATOM 659 NH2 ARG S 42 17.936 -3.867 5.275 1.00 0.00 N ATOM 0 H ARG S 42 11.081 -4.127 3.345 1.00 0.00 H new ATOM 0 HA ARG S 42 12.438 -1.650 3.726 1.00 0.00 H new ATOM 0 HB2 ARG S 42 13.345 -3.977 2.002 1.00 0.00 H new ATOM 0 HB3 ARG S 42 14.336 -2.862 2.921 1.00 0.00 H new ATOM 0 HG2 ARG S 42 13.266 -3.828 5.046 1.00 0.00 H new ATOM 0 HG3 ARG S 42 12.538 -5.059 4.032 1.00 0.00 H new ATOM 0 HD2 ARG S 42 14.504 -6.120 4.783 1.00 0.00 H new ATOM 0 HD3 ARG S 42 14.984 -5.531 3.204 1.00 0.00 H new ATOM 0 HE ARG S 42 15.454 -3.676 5.465 1.00 0.00 H new ATOM 0 HH11 ARG S 42 16.793 -6.033 3.168 1.00 0.00 H new ATOM 0 HH12 ARG S 42 18.469 -5.605 3.525 1.00 0.00 H new ATOM 0 HH21 ARG S 42 17.613 -3.188 5.964 1.00 0.00 H new ATOM 0 HH22 ARG S 42 18.935 -3.992 5.110 1.00 0.00 H new ATOM 673 N GLU S 43 11.175 -2.232 0.796 1.00 0.00 N ATOM 674 CA GLU S 43 10.879 -1.670 -0.513 1.00 0.00 C ATOM 675 C GLU S 43 10.225 -0.286 -0.373 1.00 0.00 C ATOM 676 O GLU S 43 10.447 0.610 -1.176 1.00 0.00 O ATOM 677 CB GLU S 43 9.947 -2.621 -1.286 1.00 0.00 C ATOM 678 CG GLU S 43 9.930 -2.341 -2.803 1.00 0.00 C ATOM 679 CD GLU S 43 8.511 -2.400 -3.381 1.00 0.00 C ATOM 680 OE1 GLU S 43 8.058 -3.323 -3.981 1.00 0.00 O ATOM 681 OE2 GLU S 43 7.827 -1.267 -3.135 1.00 0.00 O ATOM 0 H GLU S 43 10.645 -3.074 1.021 1.00 0.00 H new ATOM 0 HA GLU S 43 11.812 -1.553 -1.064 1.00 0.00 H new ATOM 0 HB2 GLU S 43 10.263 -3.650 -1.115 1.00 0.00 H new ATOM 0 HB3 GLU S 43 8.935 -2.529 -0.893 1.00 0.00 H new ATOM 0 HG2 GLU S 43 10.359 -1.358 -2.995 1.00 0.00 H new ATOM 0 HG3 GLU S 43 10.560 -3.069 -3.313 1.00 0.00 H new ATOM 689 N GLN S 44 9.402 -0.174 0.689 1.00 0.00 N ATOM 690 CA GLN S 44 8.764 1.098 0.993 1.00 0.00 C ATOM 691 C GLN S 44 9.683 1.915 1.925 1.00 0.00 C ATOM 692 O GLN S 44 9.906 1.542 3.068 1.00 0.00 O ATOM 693 CB GLN S 44 7.408 0.838 1.674 1.00 0.00 C ATOM 694 CG GLN S 44 6.764 2.063 2.365 1.00 0.00 C ATOM 695 CD GLN S 44 6.524 3.227 1.406 1.00 0.00 C ATOM 696 OE1 GLN S 44 5.584 3.237 0.635 1.00 0.00 O ATOM 697 NE2 GLN S 44 7.412 4.211 1.493 1.00 0.00 N ATOM 0 H GLN S 44 9.175 -0.935 1.329 1.00 0.00 H new ATOM 0 HA GLN S 44 8.596 1.661 0.075 1.00 0.00 H new ATOM 0 HB2 GLN S 44 6.713 0.458 0.926 1.00 0.00 H new ATOM 0 HB3 GLN S 44 7.539 0.051 2.417 1.00 0.00 H new ATOM 0 HG2 GLN S 44 5.815 1.765 2.812 1.00 0.00 H new ATOM 0 HG3 GLN S 44 7.409 2.396 3.178 1.00 0.00 H new ATOM 0 HE21 GLN S 44 8.181 4.147 2.160 1.00 0.00 H new ATOM 0 HE22 GLN S 44 7.325 5.031 0.893 1.00 0.00 H new ATOM 706 N PRO S 45 10.164 3.097 1.449 1.00 0.00 N ATOM 707 CA PRO S 45 10.792 4.059 2.349 1.00 0.00 C ATOM 708 C PRO S 45 10.115 4.223 3.733 1.00 0.00 C ATOM 709 O PRO S 45 8.953 4.603 3.848 1.00 0.00 O ATOM 710 CB PRO S 45 10.747 5.375 1.563 1.00 0.00 C ATOM 711 CG PRO S 45 10.698 4.971 0.087 1.00 0.00 C ATOM 712 CD PRO S 45 10.092 3.567 0.061 1.00 0.00 C ATOM 0 HA PRO S 45 11.793 3.719 2.613 1.00 0.00 H new ATOM 0 HB2 PRO S 45 9.873 5.966 1.837 1.00 0.00 H new ATOM 0 HB3 PRO S 45 11.624 5.987 1.773 1.00 0.00 H new ATOM 0 HG2 PRO S 45 10.092 5.670 -0.490 1.00 0.00 H new ATOM 0 HG3 PRO S 45 11.695 4.975 -0.353 1.00 0.00 H new ATOM 0 HD2 PRO S 45 9.062 3.588 -0.296 1.00 0.00 H new ATOM 0 HD3 PRO S 45 10.648 2.910 -0.608 1.00 0.00 H new ATOM 720 N GLU S 46 10.936 3.955 4.767 1.00 0.00 N ATOM 721 CA GLU S 46 10.495 3.966 6.163 1.00 0.00 C ATOM 722 C GLU S 46 9.791 5.276 6.577 1.00 0.00 C ATOM 723 O GLU S 46 8.992 5.310 7.501 1.00 0.00 O ATOM 724 CB GLU S 46 11.718 3.708 7.057 1.00 0.00 C ATOM 725 CG GLU S 46 12.820 4.778 6.918 1.00 0.00 C ATOM 726 CD GLU S 46 14.134 4.310 7.551 1.00 0.00 C ATOM 727 OE1 GLU S 46 14.670 4.848 8.465 1.00 0.00 O ATOM 728 OE2 GLU S 46 14.634 3.237 6.910 1.00 0.00 O ATOM 0 H GLU S 46 11.923 3.725 4.651 1.00 0.00 H new ATOM 0 HA GLU S 46 9.748 3.181 6.284 1.00 0.00 H new ATOM 0 HB2 GLU S 46 11.395 3.664 8.097 1.00 0.00 H new ATOM 0 HB3 GLU S 46 12.137 2.732 6.812 1.00 0.00 H new ATOM 0 HG2 GLU S 46 12.981 5.002 5.864 1.00 0.00 H new ATOM 0 HG3 GLU S 46 12.494 5.703 7.394 1.00 0.00 H new ATOM 736 N HIS S 47 10.131 6.343 5.825 1.00 0.00 N ATOM 737 CA HIS S 47 9.615 7.690 6.072 1.00 0.00 C ATOM 738 C HIS S 47 8.071 7.726 6.169 1.00 0.00 C ATOM 739 O HIS S 47 7.501 8.587 6.823 1.00 0.00 O ATOM 740 CB HIS S 47 10.093 8.687 4.989 1.00 0.00 C ATOM 741 CG HIS S 47 11.425 8.292 4.374 1.00 0.00 C ATOM 742 ND1 HIS S 47 12.477 7.772 5.053 1.00 0.00 N ATOM 743 CD2 HIS S 47 11.781 8.376 3.016 1.00 0.00 C ATOM 744 CE1 HIS S 47 13.438 7.545 4.135 1.00 0.00 C ATOM 745 NE2 HIS S 47 13.044 7.900 2.897 1.00 0.00 N ATOM 0 H HIS S 47 10.771 6.287 5.032 1.00 0.00 H new ATOM 0 HA HIS S 47 10.018 7.993 7.038 1.00 0.00 H new ATOM 0 HB2 HIS S 47 9.340 8.752 4.204 1.00 0.00 H new ATOM 0 HB3 HIS S 47 10.181 9.680 5.429 1.00 0.00 H new ATOM 0 HD2 HIS S 47 11.161 8.751 2.215 1.00 0.00 H new ATOM 0 HE1 HIS S 47 14.408 7.128 4.365 1.00 0.00 H new ATOM 0 HE2 HIS S 47 13.589 7.825 2.038 1.00 0.00 H new ATOM 754 N LEU S 48 7.444 6.747 5.482 1.00 0.00 N ATOM 755 CA LEU S 48 5.991 6.612 5.515 1.00 0.00 C ATOM 756 C LEU S 48 5.598 5.136 5.721 1.00 0.00 C ATOM 757 O LEU S 48 4.633 4.645 5.148 1.00 0.00 O ATOM 758 CB LEU S 48 5.383 7.175 4.217 1.00 0.00 C ATOM 759 CG LEU S 48 5.979 6.560 2.934 1.00 0.00 C ATOM 760 CD1 LEU S 48 4.893 6.233 1.900 1.00 0.00 C ATOM 761 CD2 LEU S 48 7.070 7.448 2.315 1.00 0.00 C ATOM 0 H LEU S 48 7.923 6.053 4.908 1.00 0.00 H new ATOM 0 HA LEU S 48 5.595 7.185 6.354 1.00 0.00 H new ATOM 0 HB2 LEU S 48 4.307 7.002 4.226 1.00 0.00 H new ATOM 0 HB3 LEU S 48 5.532 8.254 4.195 1.00 0.00 H new ATOM 0 HG LEU S 48 6.450 5.624 3.234 1.00 0.00 H new ATOM 0 HD11 LEU S 48 5.354 5.802 1.012 1.00 0.00 H new ATOM 0 HD12 LEU S 48 4.188 5.519 2.326 1.00 0.00 H new ATOM 0 HD13 LEU S 48 4.364 7.146 1.627 1.00 0.00 H new ATOM 0 HD21 LEU S 48 7.459 6.972 1.414 1.00 0.00 H new ATOM 0 HD22 LEU S 48 6.647 8.419 2.059 1.00 0.00 H new ATOM 0 HD23 LEU S 48 7.880 7.583 3.032 1.00 0.00 H new ATOM 773 N ARG S 49 6.376 4.447 6.581 1.00 0.00 N ATOM 774 CA ARG S 49 6.140 3.012 6.782 1.00 0.00 C ATOM 775 C ARG S 49 4.687 2.716 7.246 1.00 0.00 C ATOM 776 O ARG S 49 4.094 1.690 6.935 1.00 0.00 O ATOM 777 CB ARG S 49 7.153 2.455 7.798 1.00 0.00 C ATOM 778 CG ARG S 49 7.540 0.994 7.513 1.00 0.00 C ATOM 779 CD ARG S 49 8.182 0.307 8.726 1.00 0.00 C ATOM 780 NE ARG S 49 7.210 0.185 9.810 1.00 0.00 N ATOM 781 CZ ARG S 49 6.215 -0.735 9.827 1.00 0.00 C ATOM 782 NH1 ARG S 49 6.193 -1.745 8.964 1.00 0.00 N ATOM 783 NH2 ARG S 49 5.246 -0.631 10.731 1.00 0.00 N ATOM 0 H ARG S 49 7.142 4.845 7.125 1.00 0.00 H new ATOM 0 HA ARG S 49 6.276 2.515 5.821 1.00 0.00 H new ATOM 0 HB2 ARG S 49 8.051 3.073 7.785 1.00 0.00 H new ATOM 0 HB3 ARG S 49 6.731 2.526 8.801 1.00 0.00 H new ATOM 0 HG2 ARG S 49 6.651 0.438 7.213 1.00 0.00 H new ATOM 0 HG3 ARG S 49 8.234 0.963 6.673 1.00 0.00 H new ATOM 0 HD2 ARG S 49 8.548 -0.680 8.443 1.00 0.00 H new ATOM 0 HD3 ARG S 49 9.044 0.881 9.064 1.00 0.00 H new ATOM 0 HE ARG S 49 7.284 0.828 10.598 1.00 0.00 H new ATOM 0 HH11 ARG S 49 6.935 -1.839 8.270 1.00 0.00 H new ATOM 0 HH12 ARG S 49 5.434 -2.426 8.995 1.00 0.00 H new ATOM 0 HH21 ARG S 49 5.256 0.136 11.403 1.00 0.00 H new ATOM 0 HH22 ARG S 49 4.493 -1.318 10.752 1.00 0.00 H new ATOM 797 N SER S 50 4.147 3.705 7.985 1.00 0.00 N ATOM 798 CA SER S 50 2.774 3.691 8.477 1.00 0.00 C ATOM 799 C SER S 50 1.707 3.500 7.376 1.00 0.00 C ATOM 800 O SER S 50 0.648 2.924 7.627 1.00 0.00 O ATOM 801 CB SER S 50 2.558 5.032 9.184 1.00 0.00 C ATOM 802 OG SER S 50 3.520 5.201 10.210 1.00 0.00 O ATOM 0 H SER S 50 4.666 4.541 8.255 1.00 0.00 H new ATOM 0 HA SER S 50 2.651 2.834 9.139 1.00 0.00 H new ATOM 0 HB2 SER S 50 2.634 5.848 8.465 1.00 0.00 H new ATOM 0 HB3 SER S 50 1.554 5.072 9.606 1.00 0.00 H new ATOM 0 HG SER S 50 3.375 6.062 10.655 1.00 0.00 H new ATOM 808 N TRP S 51 2.047 4.015 6.172 1.00 0.00 N ATOM 809 CA TRP S 51 1.201 3.845 4.992 1.00 0.00 C ATOM 810 C TRP S 51 1.153 2.354 4.640 1.00 0.00 C ATOM 811 O TRP S 51 0.095 1.769 4.436 1.00 0.00 O ATOM 812 CB TRP S 51 1.774 4.691 3.832 1.00 0.00 C ATOM 813 CG TRP S 51 1.020 4.525 2.522 1.00 0.00 C ATOM 814 CD1 TRP S 51 1.574 4.056 1.327 1.00 0.00 C ATOM 815 CD2 TRP S 51 -0.372 4.792 2.233 1.00 0.00 C ATOM 816 NE1 TRP S 51 0.632 4.027 0.349 1.00 0.00 N ATOM 817 CE2 TRP S 51 -0.573 4.502 0.857 1.00 0.00 C ATOM 818 CE3 TRP S 51 -1.397 5.307 2.986 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -1.811 4.660 0.286 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -2.656 5.481 2.404 1.00 0.00 C ATOM 821 CH2 TRP S 51 -2.856 5.181 1.054 1.00 0.00 C ATOM 0 H TRP S 51 2.900 4.548 6.003 1.00 0.00 H new ATOM 0 HA TRP S 51 0.184 4.187 5.183 1.00 0.00 H new ATOM 0 HB2 TRP S 51 1.758 5.742 4.119 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.818 4.419 3.677 1.00 0.00 H new ATOM 0 HD1 TRP S 51 2.605 3.759 1.200 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.784 3.707 -0.608 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -1.233 5.576 4.019 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -1.976 4.385 -0.745 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -3.478 5.849 3.000 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -3.822 5.352 0.602 1.00 0.00 H new ATOM 832 N PHE S 52 2.372 1.775 4.633 1.00 0.00 N ATOM 833 CA PHE S 52 2.501 0.367 4.285 1.00 0.00 C ATOM 834 C PHE S 52 1.697 -0.504 5.241 1.00 0.00 C ATOM 835 O PHE S 52 0.909 -1.350 4.844 1.00 0.00 O ATOM 836 CB PHE S 52 3.963 -0.103 4.318 1.00 0.00 C ATOM 837 CG PHE S 52 4.119 -1.195 3.303 1.00 0.00 C ATOM 838 CD1 PHE S 52 3.830 -2.522 3.603 1.00 0.00 C ATOM 839 CD2 PHE S 52 4.498 -0.859 2.014 1.00 0.00 C ATOM 840 CE1 PHE S 52 3.883 -3.487 2.607 1.00 0.00 C ATOM 841 CE2 PHE S 52 4.558 -1.816 1.018 1.00 0.00 C ATOM 842 CZ PHE S 52 4.232 -3.124 1.315 1.00 0.00 C ATOM 0 H PHE S 52 3.246 2.251 4.858 1.00 0.00 H new ATOM 0 HA PHE S 52 2.118 0.265 3.270 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.635 0.725 4.094 1.00 0.00 H new ATOM 0 HB3 PHE S 52 4.225 -0.466 5.312 1.00 0.00 H new ATOM 0 HD1 PHE S 52 3.564 -2.802 4.612 1.00 0.00 H new ATOM 0 HD2 PHE S 52 4.750 0.165 1.783 1.00 0.00 H new ATOM 0 HE1 PHE S 52 3.653 -4.517 2.837 1.00 0.00 H new ATOM 0 HE2 PHE S 52 4.857 -1.543 0.017 1.00 0.00 H new ATOM 0 HZ PHE S 52 4.249 -3.871 0.535 1.00 0.00 H new ATOM 852 N ARG S 53 1.947 -0.219 6.533 1.00 0.00 N ATOM 853 CA ARG S 53 1.289 -0.959 7.596 1.00 0.00 C ATOM 854 C ARG S 53 -0.230 -0.972 7.374 1.00 0.00 C ATOM 855 O ARG S 53 -0.855 -2.021 7.390 1.00 0.00 O ATOM 856 CB ARG S 53 1.711 -0.372 8.955 1.00 0.00 C ATOM 857 CG ARG S 53 1.019 -0.974 10.202 1.00 0.00 C ATOM 858 CD ARG S 53 -0.429 -0.504 10.454 1.00 0.00 C ATOM 859 NE ARG S 53 -0.599 0.892 10.072 1.00 0.00 N ATOM 860 CZ ARG S 53 -0.173 1.939 10.802 1.00 0.00 C ATOM 861 NH1 ARG S 53 0.252 1.763 12.050 1.00 0.00 N ATOM 862 NH2 ARG S 53 -0.175 3.143 10.241 1.00 0.00 N ATOM 0 H ARG S 53 2.590 0.507 6.850 1.00 0.00 H new ATOM 0 HA ARG S 53 1.600 -2.004 7.588 1.00 0.00 H new ATOM 0 HB2 ARG S 53 2.788 -0.501 9.065 1.00 0.00 H new ATOM 0 HB3 ARG S 53 1.518 0.701 8.940 1.00 0.00 H new ATOM 0 HG2 ARG S 53 1.018 -2.060 10.106 1.00 0.00 H new ATOM 0 HG3 ARG S 53 1.618 -0.732 11.080 1.00 0.00 H new ATOM 0 HD2 ARG S 53 -1.121 -1.127 9.887 1.00 0.00 H new ATOM 0 HD3 ARG S 53 -0.678 -0.629 11.508 1.00 0.00 H new ATOM 0 HE ARG S 53 -1.073 1.089 9.191 1.00 0.00 H new ATOM 0 HH11 ARG S 53 0.257 0.829 12.460 1.00 0.00 H new ATOM 0 HH12 ARG S 53 0.573 2.562 12.597 1.00 0.00 H new ATOM 0 HH21 ARG S 53 -0.494 3.257 9.279 1.00 0.00 H new ATOM 0 HH22 ARG S 53 0.143 3.954 10.772 1.00 0.00 H new ATOM 876 N GLU S 54 -0.790 0.237 7.147 1.00 0.00 N ATOM 877 CA GLU S 54 -2.247 0.308 7.021 1.00 0.00 C ATOM 878 C GLU S 54 -2.712 -0.488 5.781 1.00 0.00 C ATOM 879 O GLU S 54 -3.664 -1.264 5.804 1.00 0.00 O ATOM 880 CB GLU S 54 -2.711 1.779 6.936 1.00 0.00 C ATOM 881 CG GLU S 54 -4.131 2.038 7.492 1.00 0.00 C ATOM 882 CD GLU S 54 -5.153 0.959 7.107 1.00 0.00 C ATOM 883 OE1 GLU S 54 -5.682 0.232 7.886 1.00 0.00 O ATOM 884 OE2 GLU S 54 -5.354 0.898 5.776 1.00 0.00 O ATOM 0 H GLU S 54 -0.287 1.120 7.053 1.00 0.00 H new ATOM 0 HA GLU S 54 -2.699 -0.138 7.907 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -2.002 2.402 7.481 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -2.679 2.097 5.894 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -4.079 2.105 8.579 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -4.482 3.004 7.130 1.00 0.00 H new ATOM 892 N ARG S 55 -1.963 -0.243 4.693 1.00 0.00 N ATOM 893 CA ARG S 55 -2.269 -0.906 3.436 1.00 0.00 C ATOM 894 C ARG S 55 -2.204 -2.438 3.581 1.00 0.00 C ATOM 895 O ARG S 55 -2.946 -3.155 2.922 1.00 0.00 O ATOM 896 CB ARG S 55 -1.340 -0.364 2.337 1.00 0.00 C ATOM 897 CG ARG S 55 -1.718 1.067 1.915 1.00 0.00 C ATOM 898 CD ARG S 55 -2.920 1.116 0.954 1.00 0.00 C ATOM 899 NE ARG S 55 -3.923 2.072 1.422 1.00 0.00 N ATOM 900 CZ ARG S 55 -5.124 1.749 1.957 1.00 0.00 C ATOM 901 NH1 ARG S 55 -5.480 0.479 2.097 1.00 0.00 N ATOM 902 NH2 ARG S 55 -5.958 2.712 2.341 1.00 0.00 N ATOM 0 H ARG S 55 -1.165 0.392 4.666 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.295 -0.683 3.144 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -0.310 -0.376 2.694 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.384 -1.021 1.469 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -1.948 1.653 2.805 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -0.859 1.537 1.437 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -2.582 1.396 -0.044 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -3.366 0.125 0.873 1.00 0.00 H new ATOM 0 HE ARG S 55 -3.699 3.064 1.338 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -4.847 -0.264 1.801 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -6.387 0.245 2.501 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -5.692 3.691 2.232 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -6.863 2.472 2.744 1.00 0.00 H new ATOM 916 N LEU S 56 -1.326 -2.896 4.495 1.00 0.00 N ATOM 917 CA LEU S 56 -1.197 -4.323 4.769 1.00 0.00 C ATOM 918 C LEU S 56 -2.555 -4.925 5.164 1.00 0.00 C ATOM 919 O LEU S 56 -2.959 -5.953 4.634 1.00 0.00 O ATOM 920 CB LEU S 56 -0.051 -4.591 5.778 1.00 0.00 C ATOM 921 CG LEU S 56 -0.432 -5.086 7.196 1.00 0.00 C ATOM 922 CD1 LEU S 56 -0.983 -6.527 7.187 1.00 0.00 C ATOM 923 CD2 LEU S 56 0.768 -4.976 8.146 1.00 0.00 C ATOM 0 H LEU S 56 -0.707 -2.300 5.045 1.00 0.00 H new ATOM 0 HA LEU S 56 -0.903 -4.846 3.859 1.00 0.00 H new ATOM 0 HB2 LEU S 56 0.618 -5.329 5.335 1.00 0.00 H new ATOM 0 HB3 LEU S 56 0.520 -3.669 5.888 1.00 0.00 H new ATOM 0 HG LEU S 56 -1.232 -4.439 7.556 1.00 0.00 H new ATOM 0 HD11 LEU S 56 -1.235 -6.827 8.204 1.00 0.00 H new ATOM 0 HD12 LEU S 56 -1.876 -6.571 6.564 1.00 0.00 H new ATOM 0 HD13 LEU S 56 -0.228 -7.203 6.786 1.00 0.00 H new ATOM 0 HD21 LEU S 56 0.481 -5.328 9.137 1.00 0.00 H new ATOM 0 HD22 LEU S 56 1.589 -5.586 7.768 1.00 0.00 H new ATOM 0 HD23 LEU S 56 1.088 -3.936 8.209 1.00 0.00 H new ATOM 935 N ILE S 57 -3.246 -4.219 6.089 1.00 0.00 N ATOM 936 CA ILE S 57 -4.524 -4.737 6.583 1.00 0.00 C ATOM 937 C ILE S 57 -5.530 -4.835 5.424 1.00 0.00 C ATOM 938 O ILE S 57 -6.260 -5.807 5.275 1.00 0.00 O ATOM 939 CB ILE S 57 -5.053 -3.916 7.781 1.00 0.00 C ATOM 940 CG1 ILE S 57 -4.093 -4.037 8.986 1.00 0.00 C ATOM 941 CG2 ILE S 57 -6.471 -4.353 8.191 1.00 0.00 C ATOM 942 CD1 ILE S 57 -3.271 -2.771 9.209 1.00 0.00 C ATOM 0 H ILE S 57 -2.950 -3.328 6.489 1.00 0.00 H new ATOM 0 HA ILE S 57 -4.372 -5.744 6.971 1.00 0.00 H new ATOM 0 HB ILE S 57 -5.102 -2.874 7.465 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -4.670 -4.255 9.885 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -3.420 -4.880 8.827 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -6.807 -3.752 9.036 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -7.152 -4.212 7.352 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -6.459 -5.405 8.476 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -2.614 -2.910 10.067 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -2.671 -2.566 8.322 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -3.940 -1.931 9.397 1.00 0.00 H new ATOM 954 N ALA S 58 -5.491 -3.785 4.587 1.00 0.00 N ATOM 955 CA ALA S 58 -6.402 -3.760 3.450 1.00 0.00 C ATOM 956 C ALA S 58 -6.125 -4.925 2.477 1.00 0.00 C ATOM 957 O ALA S 58 -7.026 -5.595 1.996 1.00 0.00 O ATOM 958 CB ALA S 58 -6.264 -2.412 2.742 1.00 0.00 C ATOM 0 H ALA S 58 -4.868 -2.982 4.674 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.424 -3.885 3.808 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -6.940 -2.379 1.888 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -6.515 -1.609 3.435 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.238 -2.286 2.397 1.00 0.00 H new ATOM 964 N HIS S 59 -4.823 -5.127 2.215 1.00 0.00 N ATOM 965 CA HIS S 59 -4.403 -6.123 1.235 1.00 0.00 C ATOM 966 C HIS S 59 -4.680 -7.546 1.695 1.00 0.00 C ATOM 967 O HIS S 59 -5.142 -8.382 0.926 1.00 0.00 O ATOM 968 CB HIS S 59 -2.915 -5.940 0.913 1.00 0.00 C ATOM 969 CG HIS S 59 -2.858 -4.963 -0.226 1.00 0.00 C ATOM 970 ND1 HIS S 59 -3.105 -5.307 -1.509 1.00 0.00 N ATOM 971 CD2 HIS S 59 -2.633 -3.584 -0.162 1.00 0.00 C ATOM 972 CE1 HIS S 59 -3.034 -4.161 -2.204 1.00 0.00 C ATOM 973 NE2 HIS S 59 -2.760 -3.114 -1.413 1.00 0.00 N ATOM 0 H HIS S 59 -4.060 -4.620 2.663 1.00 0.00 H new ATOM 0 HA HIS S 59 -4.994 -5.965 0.333 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.371 -5.562 1.779 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.455 -6.889 0.637 1.00 0.00 H new ATOM 0 HD1 HIS S 59 -3.303 -6.239 -1.872 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -2.402 -3.009 0.722 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -3.180 -4.091 -3.272 1.00 0.00 H new ATOM 982 N ARG S 60 -4.393 -7.782 2.987 1.00 0.00 N ATOM 983 CA ARG S 60 -4.715 -9.101 3.512 1.00 0.00 C ATOM 984 C ARG S 60 -6.233 -9.333 3.472 1.00 0.00 C ATOM 985 O ARG S 60 -6.687 -10.452 3.273 1.00 0.00 O ATOM 986 CB ARG S 60 -4.081 -9.332 4.894 1.00 0.00 C ATOM 987 CG ARG S 60 -4.570 -8.426 6.037 1.00 0.00 C ATOM 988 CD ARG S 60 -5.971 -8.688 6.625 1.00 0.00 C ATOM 989 NE ARG S 60 -6.369 -10.087 6.486 1.00 0.00 N ATOM 990 CZ ARG S 60 -7.342 -10.664 7.226 1.00 0.00 C ATOM 991 NH1 ARG S 60 -7.993 -9.964 8.150 1.00 0.00 N ATOM 992 NH2 ARG S 60 -7.641 -11.943 7.017 1.00 0.00 N ATOM 0 H ARG S 60 -3.969 -7.123 3.640 1.00 0.00 H new ATOM 0 HA ARG S 60 -4.270 -9.860 2.869 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -4.259 -10.368 5.181 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -3.002 -9.208 4.799 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -3.848 -8.498 6.851 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -4.546 -7.397 5.680 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -5.979 -8.412 7.679 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -6.700 -8.052 6.123 1.00 0.00 H new ATOM 0 HE ARG S 60 -5.887 -10.659 5.793 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -7.760 -8.983 8.305 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -8.726 -10.408 8.704 1.00 0.00 H new ATOM 0 HH21 ARG S 60 -7.138 -12.475 6.306 1.00 0.00 H new ATOM 0 HH22 ARG S 60 -8.373 -12.392 7.568 1.00 0.00 H new ATOM 1006 N LEU S 61 -6.983 -8.218 3.628 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.435 -8.316 3.526 1.00 0.00 C ATOM 1008 C LEU S 61 -8.842 -8.680 2.084 1.00 0.00 C ATOM 1009 O LEU S 61 -9.665 -9.545 1.834 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.118 -7.011 3.979 1.00 0.00 C ATOM 1011 CG LEU S 61 -10.396 -7.287 4.792 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -10.052 -7.519 6.271 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -11.420 -6.158 4.645 1.00 0.00 C ATOM 0 H LEU S 61 -6.617 -7.285 3.816 1.00 0.00 H new ATOM 0 HA LEU S 61 -8.772 -9.109 4.194 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -8.423 -6.427 4.582 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -9.366 -6.408 3.105 1.00 0.00 H new ATOM 0 HG LEU S 61 -10.852 -8.192 4.391 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -10.967 -7.713 6.831 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -9.384 -8.376 6.359 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -9.561 -6.633 6.674 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -12.307 -6.392 5.234 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -10.985 -5.224 5.000 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -11.698 -6.054 3.596 1.00 0.00 H new ATOM 1025 N ALA S 62 -8.175 -7.989 1.143 1.00 0.00 N ATOM 1026 CA ALA S 62 -8.428 -8.206 -0.277 1.00 0.00 C ATOM 1027 C ALA S 62 -8.202 -9.679 -0.664 1.00 0.00 C ATOM 1028 O ALA S 62 -8.925 -10.252 -1.471 1.00 0.00 O ATOM 1029 CB ALA S 62 -7.519 -7.276 -1.092 1.00 0.00 C ATOM 0 H ALA S 62 -7.466 -7.285 1.345 1.00 0.00 H new ATOM 0 HA ALA S 62 -9.471 -7.975 -0.495 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -7.700 -7.430 -2.156 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.734 -6.239 -0.834 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -6.476 -7.497 -0.866 1.00 0.00 H new ATOM 1035 N SER S 63 -7.162 -10.236 -0.009 1.00 0.00 N ATOM 1036 CA SER S 63 -6.820 -11.643 -0.170 1.00 0.00 C ATOM 1037 C SER S 63 -7.994 -12.554 0.238 1.00 0.00 C ATOM 1038 O SER S 63 -8.521 -13.287 -0.586 1.00 0.00 O ATOM 1039 CB SER S 63 -5.537 -11.959 0.613 1.00 0.00 C ATOM 1040 OG SER S 63 -4.983 -13.188 0.162 1.00 0.00 O ATOM 0 H SER S 63 -6.554 -9.726 0.631 1.00 0.00 H new ATOM 0 HA SER S 63 -6.628 -11.844 -1.224 1.00 0.00 H new ATOM 0 HB2 SER S 63 -4.813 -11.154 0.482 1.00 0.00 H new ATOM 0 HB3 SER S 63 -5.757 -12.019 1.679 1.00 0.00 H new ATOM 0 HG SER S 63 -4.164 -13.382 0.665 1.00 0.00 H new ATOM 1046 N VAL S 64 -8.399 -12.462 1.529 1.00 0.00 N ATOM 1047 CA VAL S 64 -9.482 -13.343 2.006 1.00 0.00 C ATOM 1048 C VAL S 64 -10.792 -13.110 1.229 1.00 0.00 C ATOM 1049 O VAL S 64 -11.578 -14.022 1.014 1.00 0.00 O ATOM 1050 CB VAL S 64 -9.753 -13.221 3.532 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -9.310 -14.477 4.291 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -9.146 -11.972 4.167 1.00 0.00 C ATOM 0 H VAL S 64 -8.014 -11.821 2.223 1.00 0.00 H new ATOM 0 HA VAL S 64 -9.126 -14.356 1.817 1.00 0.00 H new ATOM 0 HB VAL S 64 -10.835 -13.121 3.621 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -9.516 -14.352 5.354 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -9.857 -15.341 3.915 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -8.241 -14.632 4.145 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -9.377 -11.956 5.232 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -8.065 -11.983 4.030 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -9.562 -11.084 3.692 1.00 0.00 H new ATOM 1062 N ASN S 65 -10.970 -11.842 0.822 1.00 0.00 N ATOM 1063 CA ASN S 65 -12.183 -11.475 0.101 1.00 0.00 C ATOM 1064 C ASN S 65 -12.225 -12.111 -1.299 1.00 0.00 C ATOM 1065 O ASN S 65 -13.285 -12.194 -1.905 1.00 0.00 O ATOM 1066 CB ASN S 65 -12.301 -9.943 -0.006 1.00 0.00 C ATOM 1067 CG ASN S 65 -12.659 -9.305 1.347 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -12.616 -9.926 2.398 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -13.038 -8.025 1.257 1.00 0.00 N ATOM 0 H ASN S 65 -10.308 -11.081 0.977 1.00 0.00 H new ATOM 0 HA ASN S 65 -13.032 -11.859 0.667 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -11.359 -9.530 -0.366 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -13.063 -9.687 -0.742 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -13.312 -7.514 2.096 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -13.053 -7.560 0.349 1.00 0.00 H new