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 180:sc= 0 (180deg=0) USER MOD Single : S 15 LYS NZ :NH3+ 156:sc= 0.0627 (180deg=0.0275) USER MOD Single : S 17 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.1) USER MOD Single : S 28 LYS NZ :NH3+ 175:sc= -0.473 (180deg=-0.724) USER MOD Single : S 31 TYR OH : rot 180:sc= 0 USER MOD Single : S 32 ASN : amide:sc= -0.0465 K(o=-0.046,f=-2.4) USER MOD Single : S 33 MET CE :methyl -169:sc= 0 (180deg=-0.203) USER MOD Single : S 44 GLN :FLIP amide:sc= -2.32 F(o=-3.8,f=-2.3) USER MOD Single : S 47 HIS : no HD1:sc= -0.431 X(o=-0.43,f=-0.051) USER MOD Single : S 50 SER OG : rot 180:sc= 0.101 USER MOD Single : S 59 HIS : no HE2:sc= -1.4! C(o=-1.4!,f=-7.9!) USER MOD Single : S 63 SER OG : rot -22:sc= 1.2 USER MOD Single : S 65 ASN : amide:sc= -0.0615 K(o=-0.062,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 1.534 7.871 -7.454 1.00 0.00 N ATOM 206 CA MET S 13 1.912 6.621 -8.091 1.00 0.00 C ATOM 207 C MET S 13 2.760 5.769 -7.134 1.00 0.00 C ATOM 208 O MET S 13 2.577 4.565 -7.041 1.00 0.00 O ATOM 209 CB MET S 13 2.648 6.897 -9.412 1.00 0.00 C ATOM 210 CG MET S 13 1.903 7.886 -10.323 1.00 0.00 C ATOM 211 SD MET S 13 0.202 7.365 -10.629 1.00 0.00 S ATOM 212 CE MET S 13 -0.541 8.979 -10.932 1.00 0.00 C ATOM 0 HA MET S 13 1.012 6.054 -8.327 1.00 0.00 H new ATOM 0 HB2 MET S 13 3.640 7.291 -9.192 1.00 0.00 H new ATOM 0 HB3 MET S 13 2.789 5.957 -9.945 1.00 0.00 H new ATOM 0 HG2 MET S 13 1.903 8.874 -9.863 1.00 0.00 H new ATOM 0 HG3 MET S 13 2.432 7.975 -11.272 1.00 0.00 H new ATOM 0 HE1 MET S 13 -1.604 8.857 -11.142 1.00 0.00 H new ATOM 0 HE2 MET S 13 -0.415 9.609 -10.051 1.00 0.00 H new ATOM 0 HE3 MET S 13 -0.054 9.449 -11.787 1.00 0.00 H new ATOM 222 N ASP S 14 3.642 6.461 -6.381 1.00 0.00 N ATOM 223 CA ASP S 14 4.435 5.782 -5.349 1.00 0.00 C ATOM 224 C ASP S 14 3.526 5.044 -4.351 1.00 0.00 C ATOM 225 O ASP S 14 3.757 3.894 -3.990 1.00 0.00 O ATOM 226 CB ASP S 14 5.341 6.759 -4.578 1.00 0.00 C ATOM 227 CG ASP S 14 6.451 7.335 -5.457 1.00 0.00 C ATOM 228 OD1 ASP S 14 6.571 8.490 -5.722 1.00 0.00 O ATOM 229 OD2 ASP S 14 7.315 6.383 -5.854 1.00 0.00 O ATOM 0 H ASP S 14 3.816 7.462 -6.468 1.00 0.00 H new ATOM 0 HA ASP S 14 5.067 5.062 -5.869 1.00 0.00 H new ATOM 0 HB2 ASP S 14 4.737 7.574 -4.179 1.00 0.00 H new ATOM 0 HB3 ASP S 14 5.785 6.244 -3.726 1.00 0.00 H new ATOM 235 N LYS S 15 2.459 5.759 -3.943 1.00 0.00 N ATOM 236 CA LYS S 15 1.502 5.131 -3.037 1.00 0.00 C ATOM 237 C LYS S 15 0.859 3.885 -3.678 1.00 0.00 C ATOM 238 O LYS S 15 0.662 2.867 -3.025 1.00 0.00 O ATOM 239 CB LYS S 15 0.426 6.131 -2.587 1.00 0.00 C ATOM 240 CG LYS S 15 1.000 7.373 -1.882 1.00 0.00 C ATOM 241 CD LYS S 15 0.260 7.739 -0.587 1.00 0.00 C ATOM 242 CE LYS S 15 -1.229 8.046 -0.799 1.00 0.00 C ATOM 243 NZ LYS S 15 -1.907 8.414 0.445 1.00 0.00 N ATOM 0 H LYS S 15 2.251 6.720 -4.213 1.00 0.00 H new ATOM 0 HA LYS S 15 2.051 4.807 -2.153 1.00 0.00 H new ATOM 0 HB2 LYS S 15 -0.149 6.450 -3.456 1.00 0.00 H new ATOM 0 HB3 LYS S 15 -0.267 5.628 -1.913 1.00 0.00 H new ATOM 0 HG2 LYS S 15 2.051 7.198 -1.653 1.00 0.00 H new ATOM 0 HG3 LYS S 15 0.960 8.221 -2.566 1.00 0.00 H new ATOM 0 HD2 LYS S 15 0.356 6.917 0.122 1.00 0.00 H new ATOM 0 HD3 LYS S 15 0.741 8.607 -0.136 1.00 0.00 H new ATOM 0 HE2 LYS S 15 -1.331 8.858 -1.519 1.00 0.00 H new ATOM 0 HE3 LYS S 15 -1.719 7.174 -1.232 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 -2.748 8.985 0.226 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 -2.196 7.552 0.951 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 -1.260 8.966 1.043 1.00 0.00 H new ATOM 257 N VAL S 16 0.568 4.009 -4.987 1.00 0.00 N ATOM 258 CA VAL S 16 -0.002 2.873 -5.712 1.00 0.00 C ATOM 259 C VAL S 16 1.022 1.715 -5.841 1.00 0.00 C ATOM 260 O VAL S 16 0.673 0.541 -5.809 1.00 0.00 O ATOM 261 CB VAL S 16 -0.572 3.320 -7.073 1.00 0.00 C ATOM 262 CG1 VAL S 16 -1.193 2.145 -7.848 1.00 0.00 C ATOM 263 CG2 VAL S 16 -1.632 4.418 -6.893 1.00 0.00 C ATOM 0 H VAL S 16 0.713 4.853 -5.541 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.838 2.480 -5.134 1.00 0.00 H new ATOM 0 HB VAL S 16 0.267 3.713 -7.648 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -1.583 2.503 -8.801 1.00 0.00 H new ATOM 0 HG12 VAL S 16 -0.432 1.386 -8.029 1.00 0.00 H new ATOM 0 HG13 VAL S 16 -2.005 1.712 -7.264 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -2.018 4.715 -7.868 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -2.449 4.038 -6.280 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -1.182 5.281 -6.403 1.00 0.00 H new ATOM 273 N ASN S 17 2.308 2.091 -5.946 1.00 0.00 N ATOM 274 CA ASN S 17 3.360 1.080 -6.037 1.00 0.00 C ATOM 275 C ASN S 17 3.362 0.238 -4.753 1.00 0.00 C ATOM 276 O ASN S 17 3.359 -0.985 -4.778 1.00 0.00 O ATOM 277 CB ASN S 17 4.745 1.717 -6.275 1.00 0.00 C ATOM 278 CG ASN S 17 4.851 2.589 -7.540 1.00 0.00 C ATOM 279 OD1 ASN S 17 5.636 3.524 -7.594 1.00 0.00 O ATOM 280 ND2 ASN S 17 4.042 2.253 -8.552 1.00 0.00 N ATOM 0 H ASN S 17 2.632 3.058 -5.969 1.00 0.00 H new ATOM 0 HA ASN S 17 3.153 0.439 -6.894 1.00 0.00 H new ATOM 0 HB2 ASN S 17 5.001 2.327 -5.409 1.00 0.00 H new ATOM 0 HB3 ASN S 17 5.488 0.922 -6.336 1.00 0.00 H new ATOM 0 HD21 ASN S 17 4.063 2.787 -9.421 1.00 0.00 H new ATOM 0 HD22 ASN S 17 3.405 1.463 -8.455 1.00 0.00 H new ATOM 287 N VAL S 18 3.290 0.975 -3.626 1.00 0.00 N ATOM 288 CA VAL S 18 3.130 0.321 -2.328 1.00 0.00 C ATOM 289 C VAL S 18 1.851 -0.539 -2.286 1.00 0.00 C ATOM 290 O VAL S 18 1.829 -1.631 -1.732 1.00 0.00 O ATOM 291 CB VAL S 18 3.133 1.387 -1.215 1.00 0.00 C ATOM 292 CG1 VAL S 18 2.616 0.845 0.130 1.00 0.00 C ATOM 293 CG2 VAL S 18 4.534 1.989 -1.063 1.00 0.00 C ATOM 0 H VAL S 18 3.339 1.993 -3.594 1.00 0.00 H new ATOM 0 HA VAL S 18 3.968 -0.357 -2.167 1.00 0.00 H new ATOM 0 HB VAL S 18 2.439 2.171 -1.517 1.00 0.00 H new ATOM 0 HG11 VAL S 18 2.641 1.639 0.876 1.00 0.00 H new ATOM 0 HG12 VAL S 18 1.592 0.491 0.010 1.00 0.00 H new ATOM 0 HG13 VAL S 18 3.249 0.020 0.457 1.00 0.00 H new ATOM 0 HG21 VAL S 18 4.523 2.741 -0.274 1.00 0.00 H new ATOM 0 HG22 VAL S 18 5.242 1.202 -0.805 1.00 0.00 H new ATOM 0 HG23 VAL S 18 4.834 2.453 -2.002 1.00 0.00 H new ATOM 303 N ASP S 19 0.792 0.006 -2.910 1.00 0.00 N ATOM 304 CA ASP S 19 -0.488 -0.700 -2.931 1.00 0.00 C ATOM 305 C ASP S 19 -0.381 -2.086 -3.580 1.00 0.00 C ATOM 306 O ASP S 19 -1.164 -2.970 -3.238 1.00 0.00 O ATOM 307 CB ASP S 19 -1.578 0.123 -3.648 1.00 0.00 C ATOM 308 CG ASP S 19 -2.164 1.226 -2.765 1.00 0.00 C ATOM 309 OD1 ASP S 19 -3.275 1.644 -2.863 1.00 0.00 O ATOM 310 OD2 ASP S 19 -1.329 1.590 -1.779 1.00 0.00 O ATOM 0 H ASP S 19 0.799 0.905 -3.391 1.00 0.00 H new ATOM 0 HA ASP S 19 -0.773 -0.835 -1.888 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -1.156 0.570 -4.548 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -2.379 -0.544 -3.968 1.00 0.00 H new ATOM 316 N LEU S 20 0.609 -2.197 -4.492 1.00 0.00 N ATOM 317 CA LEU S 20 0.948 -3.448 -5.163 1.00 0.00 C ATOM 318 C LEU S 20 1.888 -4.300 -4.284 1.00 0.00 C ATOM 319 O LEU S 20 1.586 -5.432 -3.928 1.00 0.00 O ATOM 320 CB LEU S 20 1.594 -3.125 -6.532 1.00 0.00 C ATOM 321 CG LEU S 20 0.984 -3.894 -7.715 1.00 0.00 C ATOM 322 CD1 LEU S 20 1.088 -5.416 -7.541 1.00 0.00 C ATOM 323 CD2 LEU S 20 -0.457 -3.449 -7.997 1.00 0.00 C ATOM 0 H LEU S 20 1.192 -1.410 -4.777 1.00 0.00 H new ATOM 0 HA LEU S 20 0.043 -4.033 -5.328 1.00 0.00 H new ATOM 0 HB2 LEU S 20 1.501 -2.056 -6.722 1.00 0.00 H new ATOM 0 HB3 LEU S 20 2.660 -3.348 -6.480 1.00 0.00 H new ATOM 0 HG LEU S 20 1.580 -3.642 -8.592 1.00 0.00 H new ATOM 0 HD11 LEU S 20 0.643 -5.912 -8.403 1.00 0.00 H new ATOM 0 HD12 LEU S 20 2.137 -5.702 -7.459 1.00 0.00 H new ATOM 0 HD13 LEU S 20 0.559 -5.716 -6.637 1.00 0.00 H new ATOM 0 HD21 LEU S 20 -0.854 -4.015 -8.840 1.00 0.00 H new ATOM 0 HD22 LEU S 20 -1.073 -3.630 -7.116 1.00 0.00 H new ATOM 0 HD23 LEU S 20 -0.469 -2.386 -8.236 1.00 0.00 H new ATOM 335 N ALA S 21 3.046 -3.696 -3.949 1.00 0.00 N ATOM 336 CA ALA S 21 4.115 -4.413 -3.250 1.00 0.00 C ATOM 337 C ALA S 21 3.617 -5.048 -1.940 1.00 0.00 C ATOM 338 O ALA S 21 3.891 -6.197 -1.612 1.00 0.00 O ATOM 339 CB ALA S 21 5.267 -3.442 -2.959 1.00 0.00 C ATOM 0 H ALA S 21 3.258 -2.719 -4.153 1.00 0.00 H new ATOM 0 HA ALA S 21 4.460 -5.222 -3.893 1.00 0.00 H new ATOM 0 HB1 ALA S 21 6.066 -3.971 -2.439 1.00 0.00 H new ATOM 0 HB2 ALA S 21 5.649 -3.039 -3.897 1.00 0.00 H new ATOM 0 HB3 ALA S 21 4.905 -2.625 -2.334 1.00 0.00 H new ATOM 345 N ALA S 22 2.822 -4.225 -1.232 1.00 0.00 N ATOM 346 CA ALA S 22 2.275 -4.638 0.051 1.00 0.00 C ATOM 347 C ALA S 22 1.324 -5.851 -0.072 1.00 0.00 C ATOM 348 O ALA S 22 0.939 -6.446 0.928 1.00 0.00 O ATOM 349 CB ALA S 22 1.563 -3.451 0.716 1.00 0.00 C ATOM 0 H ALA S 22 2.554 -3.287 -1.529 1.00 0.00 H new ATOM 0 HA ALA S 22 3.107 -4.961 0.677 1.00 0.00 H new ATOM 0 HB1 ALA S 22 1.154 -3.764 1.677 1.00 0.00 H new ATOM 0 HB2 ALA S 22 2.275 -2.640 0.871 1.00 0.00 H new ATOM 0 HB3 ALA S 22 0.754 -3.105 0.073 1.00 0.00 H new ATOM 355 N ALA S 23 0.903 -6.166 -1.315 1.00 0.00 N ATOM 356 CA ALA S 23 0.017 -7.306 -1.552 1.00 0.00 C ATOM 357 C ALA S 23 0.836 -8.601 -1.645 1.00 0.00 C ATOM 358 O ALA S 23 0.443 -9.650 -1.148 1.00 0.00 O ATOM 359 CB ALA S 23 -0.803 -7.084 -2.830 1.00 0.00 C ATOM 0 H ALA S 23 1.163 -5.649 -2.155 1.00 0.00 H new ATOM 0 HA ALA S 23 -0.675 -7.398 -0.715 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.458 -7.939 -2.995 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -1.405 -6.181 -2.724 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.129 -6.974 -3.680 1.00 0.00 H new ATOM 365 N GLY S 24 2.026 -8.452 -2.264 1.00 0.00 N ATOM 366 CA GLY S 24 2.947 -9.584 -2.380 1.00 0.00 C ATOM 367 C GLY S 24 3.270 -10.206 -1.010 1.00 0.00 C ATOM 368 O GLY S 24 3.435 -11.406 -0.851 1.00 0.00 O ATOM 0 H GLY S 24 2.358 -7.581 -2.678 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.509 -10.343 -3.029 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.871 -9.253 -2.855 1.00 0.00 H new ATOM 372 N VAL S 25 3.286 -9.312 -0.009 1.00 0.00 N ATOM 373 CA VAL S 25 3.505 -9.741 1.369 1.00 0.00 C ATOM 374 C VAL S 25 2.468 -10.796 1.811 1.00 0.00 C ATOM 375 O VAL S 25 2.785 -11.765 2.496 1.00 0.00 O ATOM 376 CB VAL S 25 3.463 -8.523 2.314 1.00 0.00 C ATOM 377 CG1 VAL S 25 4.121 -8.839 3.664 1.00 0.00 C ATOM 378 CG2 VAL S 25 4.144 -7.313 1.679 1.00 0.00 C ATOM 0 H VAL S 25 3.152 -8.308 -0.130 1.00 0.00 H new ATOM 0 HA VAL S 25 4.490 -10.205 1.421 1.00 0.00 H new ATOM 0 HB VAL S 25 2.413 -8.287 2.487 1.00 0.00 H new ATOM 0 HG11 VAL S 25 4.074 -7.960 4.306 1.00 0.00 H new ATOM 0 HG12 VAL S 25 3.594 -9.665 4.141 1.00 0.00 H new ATOM 0 HG13 VAL S 25 5.163 -9.117 3.505 1.00 0.00 H new ATOM 0 HG21 VAL S 25 4.100 -6.468 2.367 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.186 -7.553 1.465 1.00 0.00 H new ATOM 0 HG23 VAL S 25 3.633 -7.053 0.752 1.00 0.00 H new ATOM 388 N ALA S 26 1.214 -10.537 1.395 1.00 0.00 N ATOM 389 CA ALA S 26 0.119 -11.436 1.740 1.00 0.00 C ATOM 390 C ALA S 26 0.189 -12.716 0.892 1.00 0.00 C ATOM 391 O ALA S 26 -0.206 -13.795 1.315 1.00 0.00 O ATOM 392 CB ALA S 26 -1.219 -10.724 1.542 1.00 0.00 C ATOM 0 H ALA S 26 0.947 -9.729 0.833 1.00 0.00 H new ATOM 0 HA ALA S 26 0.209 -11.721 2.788 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.033 -11.401 1.801 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.261 -9.843 2.183 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.318 -10.419 0.500 1.00 0.00 H new ATOM 398 N PHE S 27 0.793 -12.547 -0.298 1.00 0.00 N ATOM 399 CA PHE S 27 1.044 -13.667 -1.204 1.00 0.00 C ATOM 400 C PHE S 27 1.999 -14.734 -0.595 1.00 0.00 C ATOM 401 O PHE S 27 2.257 -15.762 -1.202 1.00 0.00 O ATOM 402 CB PHE S 27 1.542 -13.099 -2.546 1.00 0.00 C ATOM 403 CG PHE S 27 1.318 -14.006 -3.727 1.00 0.00 C ATOM 404 CD1 PHE S 27 0.057 -14.098 -4.310 1.00 0.00 C ATOM 405 CD2 PHE S 27 2.369 -14.739 -4.271 1.00 0.00 C ATOM 406 CE1 PHE S 27 -0.147 -14.893 -5.430 1.00 0.00 C ATOM 407 CE2 PHE S 27 2.167 -15.533 -5.392 1.00 0.00 C ATOM 408 CZ PHE S 27 0.911 -15.607 -5.976 1.00 0.00 C ATOM 0 H PHE S 27 1.114 -11.644 -0.648 1.00 0.00 H new ATOM 0 HA PHE S 27 0.115 -14.212 -1.373 1.00 0.00 H new ATOM 0 HB2 PHE S 27 1.041 -12.149 -2.733 1.00 0.00 H new ATOM 0 HB3 PHE S 27 2.608 -12.887 -2.464 1.00 0.00 H new ATOM 0 HD1 PHE S 27 -0.770 -13.546 -3.887 1.00 0.00 H new ATOM 0 HD2 PHE S 27 3.348 -14.690 -3.818 1.00 0.00 H new ATOM 0 HE1 PHE S 27 -1.128 -14.956 -5.876 1.00 0.00 H new ATOM 0 HE2 PHE S 27 2.990 -16.094 -5.810 1.00 0.00 H new ATOM 0 HZ PHE S 27 0.757 -16.218 -6.853 1.00 0.00 H new ATOM 418 N LYS S 28 2.439 -14.495 0.665 1.00 0.00 N ATOM 419 CA LYS S 28 2.989 -15.551 1.524 1.00 0.00 C ATOM 420 C LYS S 28 2.162 -16.852 1.523 1.00 0.00 C ATOM 421 O LYS S 28 2.705 -17.939 1.655 1.00 0.00 O ATOM 422 CB LYS S 28 3.086 -15.066 2.985 1.00 0.00 C ATOM 423 CG LYS S 28 4.524 -14.740 3.393 1.00 0.00 C ATOM 424 CD LYS S 28 4.689 -14.541 4.909 1.00 0.00 C ATOM 425 CE LYS S 28 3.707 -13.528 5.506 1.00 0.00 C ATOM 426 NZ LYS S 28 3.737 -12.260 4.787 1.00 0.00 N ATOM 0 H LYS S 28 2.420 -13.574 1.102 1.00 0.00 H new ATOM 0 HA LYS S 28 3.971 -15.771 1.105 1.00 0.00 H new ATOM 0 HB2 LYS S 28 2.464 -14.180 3.114 1.00 0.00 H new ATOM 0 HB3 LYS S 28 2.688 -15.834 3.648 1.00 0.00 H new ATOM 0 HG2 LYS S 28 5.180 -15.546 3.065 1.00 0.00 H new ATOM 0 HG3 LYS S 28 4.846 -13.836 2.876 1.00 0.00 H new ATOM 0 HD2 LYS S 28 4.557 -15.500 5.409 1.00 0.00 H new ATOM 0 HD3 LYS S 28 5.707 -14.212 5.115 1.00 0.00 H new ATOM 0 HE2 LYS S 28 2.698 -13.939 5.477 1.00 0.00 H new ATOM 0 HE3 LYS S 28 3.952 -13.358 6.554 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 3.001 -11.629 5.165 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 4.669 -11.815 4.907 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 3.562 -12.430 3.776 1.00 0.00 H new ATOM 440 N GLU S 29 0.830 -16.717 1.373 1.00 0.00 N ATOM 441 CA GLU S 29 0.036 -17.949 1.373 1.00 0.00 C ATOM 442 C GLU S 29 0.333 -18.832 0.134 1.00 0.00 C ATOM 443 O GLU S 29 -0.151 -19.955 0.039 1.00 0.00 O ATOM 444 CB GLU S 29 -1.475 -17.653 1.458 1.00 0.00 C ATOM 445 CG GLU S 29 -1.953 -17.143 2.832 1.00 0.00 C ATOM 446 CD GLU S 29 -1.775 -15.632 2.998 1.00 0.00 C ATOM 447 OE1 GLU S 29 -2.635 -14.831 2.806 1.00 0.00 O ATOM 448 OE2 GLU S 29 -0.536 -15.310 3.414 1.00 0.00 O ATOM 0 H GLU S 29 0.319 -15.842 1.259 1.00 0.00 H new ATOM 0 HA GLU S 29 0.331 -18.503 2.264 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -1.730 -16.911 0.701 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -2.024 -18.562 1.211 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -3.005 -17.397 2.963 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -1.401 -17.658 3.618 1.00 0.00 H new ATOM 456 N ARG S 30 1.085 -18.251 -0.822 1.00 0.00 N ATOM 457 CA ARG S 30 1.582 -18.907 -2.028 1.00 0.00 C ATOM 458 C ARG S 30 3.130 -19.029 -1.941 1.00 0.00 C ATOM 459 O ARG S 30 3.816 -19.065 -2.953 1.00 0.00 O ATOM 460 CB ARG S 30 1.174 -18.075 -3.274 1.00 0.00 C ATOM 461 CG ARG S 30 -0.135 -18.474 -3.985 1.00 0.00 C ATOM 462 CD ARG S 30 -1.428 -18.126 -3.234 1.00 0.00 C ATOM 463 NE ARG S 30 -1.656 -19.104 -2.185 1.00 0.00 N ATOM 464 CZ ARG S 30 -2.099 -20.360 -2.383 1.00 0.00 C ATOM 465 NH1 ARG S 30 -2.662 -20.702 -3.537 1.00 0.00 N ATOM 466 NH2 ARG S 30 -1.940 -21.243 -1.404 1.00 0.00 N ATOM 0 H ARG S 30 1.369 -17.273 -0.764 1.00 0.00 H new ATOM 0 HA ARG S 30 1.151 -19.904 -2.115 1.00 0.00 H new ATOM 0 HB2 ARG S 30 1.091 -17.031 -2.972 1.00 0.00 H new ATOM 0 HB3 ARG S 30 1.985 -18.133 -4.000 1.00 0.00 H new ATOM 0 HG2 ARG S 30 -0.160 -17.989 -4.961 1.00 0.00 H new ATOM 0 HG3 ARG S 30 -0.118 -19.549 -4.164 1.00 0.00 H new ATOM 0 HD2 ARG S 30 -1.354 -17.127 -2.805 1.00 0.00 H new ATOM 0 HD3 ARG S 30 -2.271 -18.115 -3.925 1.00 0.00 H new ATOM 0 HE ARG S 30 -1.466 -18.818 -1.225 1.00 0.00 H new ATOM 0 HH11 ARG S 30 -2.761 -20.011 -4.281 1.00 0.00 H new ATOM 0 HH12 ARG S 30 -2.995 -21.656 -3.679 1.00 0.00 H new ATOM 0 HH21 ARG S 30 -1.493 -20.962 -0.532 1.00 0.00 H new ATOM 0 HH22 ARG S 30 -2.265 -22.202 -1.524 1.00 0.00 H new ATOM 480 N TYR S 31 3.658 -19.118 -0.694 1.00 0.00 N ATOM 481 CA TYR S 31 5.115 -19.178 -0.473 1.00 0.00 C ATOM 482 C TYR S 31 5.744 -20.525 -0.928 1.00 0.00 C ATOM 483 O TYR S 31 6.936 -20.766 -0.798 1.00 0.00 O ATOM 484 CB TYR S 31 5.426 -18.833 1.001 1.00 0.00 C ATOM 485 CG TYR S 31 6.887 -18.862 1.395 1.00 0.00 C ATOM 486 CD1 TYR S 31 7.879 -18.331 0.573 1.00 0.00 C ATOM 487 CD2 TYR S 31 7.263 -19.430 2.610 1.00 0.00 C ATOM 488 CE1 TYR S 31 9.214 -18.370 0.955 1.00 0.00 C ATOM 489 CE2 TYR S 31 8.597 -19.473 2.995 1.00 0.00 C ATOM 490 CZ TYR S 31 9.575 -18.945 2.163 1.00 0.00 C ATOM 491 OH TYR S 31 10.908 -18.983 2.518 1.00 0.00 O ATOM 0 H TYR S 31 3.101 -19.149 0.160 1.00 0.00 H new ATOM 0 HA TYR S 31 5.589 -18.430 -1.108 1.00 0.00 H new ATOM 0 HB2 TYR S 31 5.033 -17.838 1.211 1.00 0.00 H new ATOM 0 HB3 TYR S 31 4.884 -19.531 1.639 1.00 0.00 H new ATOM 0 HD1 TYR S 31 7.607 -17.884 -0.372 1.00 0.00 H new ATOM 0 HD2 TYR S 31 6.507 -19.843 3.262 1.00 0.00 H new ATOM 0 HE1 TYR S 31 9.972 -17.951 0.309 1.00 0.00 H new ATOM 0 HE2 TYR S 31 8.873 -19.917 3.940 1.00 0.00 H new ATOM 0 HH TYR S 31 11.001 -19.416 3.392 1.00 0.00 H new ATOM 501 N ASN S 32 4.898 -21.372 -1.541 1.00 0.00 N ATOM 502 CA ASN S 32 5.415 -22.456 -2.376 1.00 0.00 C ATOM 503 C ASN S 32 6.221 -21.916 -3.588 1.00 0.00 C ATOM 504 O ASN S 32 6.975 -22.641 -4.222 1.00 0.00 O ATOM 505 CB ASN S 32 4.245 -23.332 -2.854 1.00 0.00 C ATOM 506 CG ASN S 32 3.162 -22.483 -3.533 1.00 0.00 C ATOM 507 OD1 ASN S 32 2.319 -21.891 -2.874 1.00 0.00 O ATOM 508 ND2 ASN S 32 3.250 -22.425 -4.866 1.00 0.00 N ATOM 0 H ASN S 32 3.881 -21.326 -1.474 1.00 0.00 H new ATOM 0 HA ASN S 32 6.101 -23.054 -1.776 1.00 0.00 H new ATOM 0 HB2 ASN S 32 4.612 -24.085 -3.551 1.00 0.00 H new ATOM 0 HB3 ASN S 32 3.815 -23.865 -2.006 1.00 0.00 H new ATOM 0 HD21 ASN S 32 2.587 -21.860 -5.397 1.00 0.00 H new ATOM 0 HD22 ASN S 32 3.980 -22.946 -5.352 1.00 0.00 H new ATOM 515 N MET S 33 6.010 -20.614 -3.861 1.00 0.00 N ATOM 516 CA MET S 33 6.803 -19.823 -4.789 1.00 0.00 C ATOM 517 C MET S 33 7.549 -18.779 -3.926 1.00 0.00 C ATOM 518 O MET S 33 7.053 -18.359 -2.888 1.00 0.00 O ATOM 519 CB MET S 33 5.829 -19.228 -5.837 1.00 0.00 C ATOM 520 CG MET S 33 6.074 -17.780 -6.295 1.00 0.00 C ATOM 521 SD MET S 33 5.603 -16.589 -5.029 1.00 0.00 S ATOM 522 CE MET S 33 5.950 -15.072 -5.935 1.00 0.00 C ATOM 0 H MET S 33 5.259 -20.079 -3.424 1.00 0.00 H new ATOM 0 HA MET S 33 7.551 -20.381 -5.352 1.00 0.00 H new ATOM 0 HB2 MET S 33 5.853 -19.868 -6.719 1.00 0.00 H new ATOM 0 HB3 MET S 33 4.820 -19.285 -5.429 1.00 0.00 H new ATOM 0 HG2 MET S 33 7.128 -17.650 -6.542 1.00 0.00 H new ATOM 0 HG3 MET S 33 5.507 -17.586 -7.205 1.00 0.00 H new ATOM 0 HE1 MET S 33 5.907 -14.223 -5.253 1.00 0.00 H new ATOM 0 HE2 MET S 33 6.944 -15.132 -6.377 1.00 0.00 H new ATOM 0 HE3 MET S 33 5.209 -14.942 -6.724 1.00 0.00 H new ATOM 532 N PRO S 34 8.773 -18.374 -4.362 1.00 0.00 N ATOM 533 CA PRO S 34 9.555 -17.398 -3.600 1.00 0.00 C ATOM 534 C PRO S 34 8.868 -16.019 -3.495 1.00 0.00 C ATOM 535 O PRO S 34 8.675 -15.327 -4.486 1.00 0.00 O ATOM 536 CB PRO S 34 10.876 -17.292 -4.384 1.00 0.00 C ATOM 537 CG PRO S 34 10.556 -17.813 -5.789 1.00 0.00 C ATOM 538 CD PRO S 34 9.451 -18.845 -5.571 1.00 0.00 C ATOM 0 HA PRO S 34 9.685 -17.716 -2.566 1.00 0.00 H new ATOM 0 HB2 PRO S 34 11.231 -16.262 -4.418 1.00 0.00 H new ATOM 0 HB3 PRO S 34 11.661 -17.885 -3.914 1.00 0.00 H new ATOM 0 HG2 PRO S 34 10.224 -17.008 -6.445 1.00 0.00 H new ATOM 0 HG3 PRO S 34 11.433 -18.263 -6.255 1.00 0.00 H new ATOM 0 HD2 PRO S 34 8.770 -18.889 -6.421 1.00 0.00 H new ATOM 0 HD3 PRO S 34 9.859 -19.847 -5.437 1.00 0.00 H new ATOM 546 N VAL S 35 8.550 -15.649 -2.236 1.00 0.00 N ATOM 547 CA VAL S 35 7.958 -14.342 -1.961 1.00 0.00 C ATOM 548 C VAL S 35 8.487 -13.829 -0.606 1.00 0.00 C ATOM 549 O VAL S 35 8.027 -14.194 0.470 1.00 0.00 O ATOM 550 CB VAL S 35 6.419 -14.428 -2.051 1.00 0.00 C ATOM 551 CG1 VAL S 35 5.775 -15.371 -1.024 1.00 0.00 C ATOM 552 CG2 VAL S 35 5.767 -13.043 -2.012 1.00 0.00 C ATOM 0 H VAL S 35 8.694 -16.233 -1.412 1.00 0.00 H new ATOM 0 HA VAL S 35 8.253 -13.609 -2.711 1.00 0.00 H new ATOM 0 HB VAL S 35 6.223 -14.876 -3.025 1.00 0.00 H new ATOM 0 HG11 VAL S 35 4.693 -15.371 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL S 35 6.158 -16.381 -1.167 1.00 0.00 H new ATOM 0 HG13 VAL S 35 6.016 -15.031 -0.017 1.00 0.00 H new ATOM 0 HG21 VAL S 35 4.684 -13.149 -2.078 1.00 0.00 H new ATOM 0 HG22 VAL S 35 6.027 -12.545 -1.078 1.00 0.00 H new ATOM 0 HG23 VAL S 35 6.125 -12.448 -2.852 1.00 0.00 H new ATOM 562 N ILE S 36 9.513 -12.964 -0.719 1.00 0.00 N ATOM 563 CA ILE S 36 10.205 -12.515 0.483 1.00 0.00 C ATOM 564 C ILE S 36 9.406 -11.375 1.147 1.00 0.00 C ATOM 565 O ILE S 36 9.614 -10.196 0.883 1.00 0.00 O ATOM 566 CB ILE S 36 11.654 -12.088 0.156 1.00 0.00 C ATOM 567 CG1 ILE S 36 12.371 -13.141 -0.715 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.448 -11.822 1.450 1.00 0.00 C ATOM 569 CD1 ILE S 36 13.818 -12.770 -1.061 1.00 0.00 C ATOM 0 H ILE S 36 9.863 -12.580 -1.597 1.00 0.00 H new ATOM 0 HA ILE S 36 10.270 -13.342 1.191 1.00 0.00 H new ATOM 0 HB ILE S 36 11.604 -11.162 -0.417 1.00 0.00 H new ATOM 0 HG12 ILE S 36 12.365 -14.097 -0.192 1.00 0.00 H new ATOM 0 HG13 ILE S 36 11.809 -13.279 -1.639 1.00 0.00 H new ATOM 0 HG21 ILE S 36 13.465 -11.523 1.198 1.00 0.00 H new ATOM 0 HG22 ILE S 36 11.965 -11.025 2.016 1.00 0.00 H new ATOM 0 HG23 ILE S 36 12.476 -12.730 2.053 1.00 0.00 H new ATOM 0 HD11 ILE S 36 14.258 -13.556 -1.675 1.00 0.00 H new ATOM 0 HD12 ILE S 36 13.831 -11.830 -1.612 1.00 0.00 H new ATOM 0 HD13 ILE S 36 14.395 -12.660 -0.143 1.00 0.00 H new ATOM 581 N ALA S 37 8.528 -11.803 2.074 1.00 0.00 N ATOM 582 CA ALA S 37 7.721 -10.865 2.859 1.00 0.00 C ATOM 583 C ALA S 37 8.552 -9.838 3.662 1.00 0.00 C ATOM 584 O ALA S 37 8.038 -8.815 4.089 1.00 0.00 O ATOM 585 CB ALA S 37 6.833 -11.651 3.825 1.00 0.00 C ATOM 0 H ALA S 37 8.364 -12.786 2.293 1.00 0.00 H new ATOM 0 HA ALA S 37 7.130 -10.295 2.142 1.00 0.00 H new ATOM 0 HB1 ALA S 37 6.230 -10.957 4.412 1.00 0.00 H new ATOM 0 HB2 ALA S 37 6.177 -12.313 3.260 1.00 0.00 H new ATOM 0 HB3 ALA S 37 7.458 -12.244 4.493 1.00 0.00 H new ATOM 591 N GLU S 38 9.845 -10.161 3.847 1.00 0.00 N ATOM 592 CA GLU S 38 10.772 -9.210 4.455 1.00 0.00 C ATOM 593 C GLU S 38 11.094 -8.063 3.471 1.00 0.00 C ATOM 594 O GLU S 38 11.116 -6.889 3.824 1.00 0.00 O ATOM 595 CB GLU S 38 12.026 -9.984 4.935 1.00 0.00 C ATOM 596 CG GLU S 38 13.391 -9.330 4.633 1.00 0.00 C ATOM 597 CD GLU S 38 14.547 -10.126 5.246 1.00 0.00 C ATOM 598 OE1 GLU S 38 15.347 -9.678 6.004 1.00 0.00 O ATOM 599 OE2 GLU S 38 14.563 -11.400 4.808 1.00 0.00 O ATOM 0 H GLU S 38 10.258 -11.057 3.588 1.00 0.00 H new ATOM 0 HA GLU S 38 10.324 -8.732 5.326 1.00 0.00 H new ATOM 0 HB2 GLU S 38 11.947 -10.129 6.012 1.00 0.00 H new ATOM 0 HB3 GLU S 38 12.013 -10.974 4.479 1.00 0.00 H new ATOM 0 HG2 GLU S 38 13.530 -9.258 3.554 1.00 0.00 H new ATOM 0 HG3 GLU S 38 13.402 -8.313 5.024 1.00 0.00 H new ATOM 607 N ALA S 39 11.386 -8.484 2.224 1.00 0.00 N ATOM 608 CA ALA S 39 12.086 -7.622 1.275 1.00 0.00 C ATOM 609 C ALA S 39 11.307 -6.327 1.032 1.00 0.00 C ATOM 610 O ALA S 39 11.844 -5.227 1.061 1.00 0.00 O ATOM 611 CB ALA S 39 12.301 -8.380 -0.040 1.00 0.00 C ATOM 0 H ALA S 39 11.147 -9.407 1.862 1.00 0.00 H new ATOM 0 HA ALA S 39 13.055 -7.349 1.694 1.00 0.00 H new ATOM 0 HB1 ALA S 39 12.823 -7.738 -0.749 1.00 0.00 H new ATOM 0 HB2 ALA S 39 12.897 -9.273 0.148 1.00 0.00 H new ATOM 0 HB3 ALA S 39 11.336 -8.669 -0.455 1.00 0.00 H new ATOM 617 N VAL S 40 9.997 -6.540 0.844 1.00 0.00 N ATOM 618 CA VAL S 40 9.045 -5.452 0.655 1.00 0.00 C ATOM 619 C VAL S 40 9.205 -4.304 1.683 1.00 0.00 C ATOM 620 O VAL S 40 9.084 -3.135 1.344 1.00 0.00 O ATOM 621 CB VAL S 40 7.627 -6.047 0.717 1.00 0.00 C ATOM 622 CG1 VAL S 40 7.329 -6.886 -0.537 1.00 0.00 C ATOM 623 CG2 VAL S 40 7.404 -6.869 2.004 1.00 0.00 C ATOM 0 H VAL S 40 9.576 -7.469 0.820 1.00 0.00 H new ATOM 0 HA VAL S 40 9.237 -4.996 -0.316 1.00 0.00 H new ATOM 0 HB VAL S 40 6.925 -5.214 0.743 1.00 0.00 H new ATOM 0 HG11 VAL S 40 6.321 -7.296 -0.470 1.00 0.00 H new ATOM 0 HG12 VAL S 40 7.406 -6.256 -1.423 1.00 0.00 H new ATOM 0 HG13 VAL S 40 8.048 -7.702 -0.608 1.00 0.00 H new ATOM 0 HG21 VAL S 40 6.391 -7.271 2.008 1.00 0.00 H new ATOM 0 HG22 VAL S 40 8.120 -7.690 2.040 1.00 0.00 H new ATOM 0 HG23 VAL S 40 7.543 -6.227 2.874 1.00 0.00 H new ATOM 633 N GLU S 41 9.476 -4.688 2.947 1.00 0.00 N ATOM 634 CA GLU S 41 9.499 -3.703 4.023 1.00 0.00 C ATOM 635 C GLU S 41 10.857 -2.975 4.090 1.00 0.00 C ATOM 636 O GLU S 41 11.001 -1.958 4.765 1.00 0.00 O ATOM 637 CB GLU S 41 9.128 -4.389 5.345 1.00 0.00 C ATOM 638 CG GLU S 41 8.934 -3.382 6.492 1.00 0.00 C ATOM 639 CD GLU S 41 8.274 -4.022 7.715 1.00 0.00 C ATOM 640 OE1 GLU S 41 8.811 -4.177 8.765 1.00 0.00 O ATOM 641 OE2 GLU S 41 6.992 -4.358 7.478 1.00 0.00 O ATOM 0 H GLU S 41 9.675 -5.647 3.233 1.00 0.00 H new ATOM 0 HA GLU S 41 8.757 -2.929 3.824 1.00 0.00 H new ATOM 0 HB2 GLU S 41 8.211 -4.962 5.209 1.00 0.00 H new ATOM 0 HB3 GLU S 41 9.910 -5.098 5.616 1.00 0.00 H new ATOM 0 HG2 GLU S 41 9.901 -2.968 6.778 1.00 0.00 H new ATOM 0 HG3 GLU S 41 8.321 -2.550 6.144 1.00 0.00 H new ATOM 649 N ARG S 42 11.827 -3.529 3.340 1.00 0.00 N ATOM 650 CA ARG S 42 13.096 -2.840 3.140 1.00 0.00 C ATOM 651 C ARG S 42 12.966 -1.875 1.947 1.00 0.00 C ATOM 652 O ARG S 42 13.380 -0.726 1.997 1.00 0.00 O ATOM 653 CB ARG S 42 14.203 -3.884 2.918 1.00 0.00 C ATOM 654 CG ARG S 42 15.613 -3.284 3.029 1.00 0.00 C ATOM 655 CD ARG S 42 16.713 -4.350 2.990 1.00 0.00 C ATOM 656 NE ARG S 42 16.796 -4.945 1.660 1.00 0.00 N ATOM 657 CZ ARG S 42 17.570 -6.023 1.398 1.00 0.00 C ATOM 658 NH1 ARG S 42 18.247 -6.614 2.381 1.00 0.00 N ATOM 659 NH2 ARG S 42 17.651 -6.488 0.153 1.00 0.00 N ATOM 0 H ARG S 42 11.752 -4.434 2.875 1.00 0.00 H new ATOM 0 HA ARG S 42 13.360 -2.251 4.018 1.00 0.00 H new ATOM 0 HB2 ARG S 42 14.094 -4.684 3.650 1.00 0.00 H new ATOM 0 HB3 ARG S 42 14.080 -4.334 1.933 1.00 0.00 H new ATOM 0 HG2 ARG S 42 15.768 -2.577 2.214 1.00 0.00 H new ATOM 0 HG3 ARG S 42 15.692 -2.720 3.959 1.00 0.00 H new ATOM 0 HD2 ARG S 42 17.671 -3.903 3.256 1.00 0.00 H new ATOM 0 HD3 ARG S 42 16.505 -5.124 3.729 1.00 0.00 H new ATOM 0 HE ARG S 42 16.252 -4.534 0.902 1.00 0.00 H new ATOM 0 HH11 ARG S 42 18.182 -6.254 3.333 1.00 0.00 H new ATOM 0 HH12 ARG S 42 18.830 -7.427 2.182 1.00 0.00 H new ATOM 0 HH21 ARG S 42 17.131 -6.032 -0.597 1.00 0.00 H new ATOM 0 HH22 ARG S 42 18.233 -7.300 -0.051 1.00 0.00 H new ATOM 673 N GLU S 43 12.355 -2.429 0.883 1.00 0.00 N ATOM 674 CA GLU S 43 12.209 -1.723 -0.385 1.00 0.00 C ATOM 675 C GLU S 43 11.306 -0.482 -0.250 1.00 0.00 C ATOM 676 O GLU S 43 11.604 0.594 -0.751 1.00 0.00 O ATOM 677 CB GLU S 43 11.616 -2.698 -1.423 1.00 0.00 C ATOM 678 CG GLU S 43 12.548 -3.871 -1.780 1.00 0.00 C ATOM 679 CD GLU S 43 13.761 -3.403 -2.591 1.00 0.00 C ATOM 680 OE1 GLU S 43 13.918 -2.296 -2.997 1.00 0.00 O ATOM 681 OE2 GLU S 43 14.651 -4.397 -2.778 1.00 0.00 O ATOM 0 H GLU S 43 11.956 -3.368 0.886 1.00 0.00 H new ATOM 0 HA GLU S 43 13.190 -1.373 -0.705 1.00 0.00 H new ATOM 0 HB2 GLU S 43 10.677 -3.097 -1.038 1.00 0.00 H new ATOM 0 HB3 GLU S 43 11.379 -2.145 -2.332 1.00 0.00 H new ATOM 0 HG2 GLU S 43 12.887 -4.358 -0.866 1.00 0.00 H new ATOM 0 HG3 GLU S 43 11.994 -4.616 -2.351 1.00 0.00 H new ATOM 689 N GLN S 44 10.162 -0.705 0.422 1.00 0.00 N ATOM 690 CA GLN S 44 9.131 0.325 0.438 1.00 0.00 C ATOM 691 C GLN S 44 9.614 1.555 1.253 1.00 0.00 C ATOM 692 O GLN S 44 10.150 1.413 2.349 1.00 0.00 O ATOM 693 CB GLN S 44 7.822 -0.288 0.973 1.00 0.00 C ATOM 694 CG GLN S 44 7.814 -0.568 2.492 1.00 0.00 C ATOM 695 CD GLN S 44 7.213 0.554 3.363 1.00 0.00 C ATOM 696 OE1 GLN S 44 7.020 1.730 2.760 1.00 0.00 O flip ATOM 697 NE2 GLN S 44 6.981 0.374 4.547 1.00 0.00 N flip ATOM 0 H GLN S 44 9.941 -1.556 0.939 1.00 0.00 H new ATOM 0 HA GLN S 44 8.933 0.690 -0.570 1.00 0.00 H new ATOM 0 HB2 GLN S 44 6.998 0.386 0.737 1.00 0.00 H new ATOM 0 HB3 GLN S 44 7.631 -1.222 0.444 1.00 0.00 H new ATOM 0 HG2 GLN S 44 7.255 -1.486 2.673 1.00 0.00 H new ATOM 0 HG3 GLN S 44 8.838 -0.749 2.817 1.00 0.00 H new ATOM 0 HE21 GLN S 44 7.144 -0.542 4.965 1.00 0.00 H new ATOM 0 HE22 GLN S 44 6.624 1.140 5.119 1.00 0.00 H new ATOM 706 N PRO S 45 9.383 2.779 0.707 1.00 0.00 N ATOM 707 CA PRO S 45 9.917 3.989 1.324 1.00 0.00 C ATOM 708 C PRO S 45 9.436 4.233 2.770 1.00 0.00 C ATOM 709 O PRO S 45 8.247 4.312 3.070 1.00 0.00 O ATOM 710 CB PRO S 45 9.493 5.129 0.387 1.00 0.00 C ATOM 711 CG PRO S 45 8.403 4.547 -0.517 1.00 0.00 C ATOM 712 CD PRO S 45 8.636 3.036 -0.523 1.00 0.00 C ATOM 0 HA PRO S 45 10.999 3.908 1.433 1.00 0.00 H new ATOM 0 HB2 PRO S 45 9.117 5.981 0.954 1.00 0.00 H new ATOM 0 HB3 PRO S 45 10.338 5.486 -0.201 1.00 0.00 H new ATOM 0 HG2 PRO S 45 7.410 4.789 -0.139 1.00 0.00 H new ATOM 0 HG3 PRO S 45 8.469 4.958 -1.525 1.00 0.00 H new ATOM 0 HD2 PRO S 45 7.694 2.489 -0.537 1.00 0.00 H new ATOM 0 HD3 PRO S 45 9.199 2.724 -1.403 1.00 0.00 H new ATOM 720 N GLU S 46 10.453 4.379 3.647 1.00 0.00 N ATOM 721 CA GLU S 46 10.196 4.631 5.062 1.00 0.00 C ATOM 722 C GLU S 46 9.333 5.888 5.294 1.00 0.00 C ATOM 723 O GLU S 46 8.554 5.964 6.234 1.00 0.00 O ATOM 724 CB GLU S 46 11.513 4.675 5.852 1.00 0.00 C ATOM 725 CG GLU S 46 12.497 5.769 5.399 1.00 0.00 C ATOM 726 CD GLU S 46 13.781 5.718 6.238 1.00 0.00 C ATOM 727 OE1 GLU S 46 13.995 4.920 7.096 1.00 0.00 O ATOM 728 OE2 GLU S 46 14.643 6.689 5.887 1.00 0.00 O ATOM 0 H GLU S 46 11.440 4.326 3.396 1.00 0.00 H new ATOM 0 HA GLU S 46 9.607 3.796 5.441 1.00 0.00 H new ATOM 0 HB2 GLU S 46 11.284 4.826 6.907 1.00 0.00 H new ATOM 0 HB3 GLU S 46 12.004 3.706 5.768 1.00 0.00 H new ATOM 0 HG2 GLU S 46 12.739 5.635 4.345 1.00 0.00 H new ATOM 0 HG3 GLU S 46 12.030 6.749 5.497 1.00 0.00 H new ATOM 736 N HIS S 47 9.466 6.850 4.357 1.00 0.00 N ATOM 737 CA HIS S 47 8.709 8.095 4.500 1.00 0.00 C ATOM 738 C HIS S 47 7.186 7.937 4.272 1.00 0.00 C ATOM 739 O HIS S 47 6.488 8.934 4.159 1.00 0.00 O ATOM 740 CB HIS S 47 9.301 9.219 3.624 1.00 0.00 C ATOM 741 CG HIS S 47 9.235 8.932 2.133 1.00 0.00 C ATOM 742 ND1 HIS S 47 10.328 8.818 1.340 1.00 0.00 N ATOM 743 CD2 HIS S 47 8.094 8.781 1.322 1.00 0.00 C ATOM 744 CE1 HIS S 47 9.866 8.607 0.092 1.00 0.00 C ATOM 745 NE2 HIS S 47 8.520 8.579 0.053 1.00 0.00 N ATOM 0 H HIS S 47 10.063 6.790 3.532 1.00 0.00 H new ATOM 0 HA HIS S 47 8.816 8.383 5.546 1.00 0.00 H new ATOM 0 HB2 HIS S 47 8.768 10.147 3.830 1.00 0.00 H new ATOM 0 HB3 HIS S 47 10.341 9.379 3.908 1.00 0.00 H new ATOM 0 HD2 HIS S 47 7.066 8.819 1.652 1.00 0.00 H new ATOM 0 HE1 HIS S 47 10.499 8.476 -0.773 1.00 0.00 H new ATOM 0 HE2 HIS S 47 7.936 8.434 -0.771 1.00 0.00 H new ATOM 754 N LEU S 48 6.695 6.680 4.201 1.00 0.00 N ATOM 755 CA LEU S 48 5.249 6.479 4.169 1.00 0.00 C ATOM 756 C LEU S 48 4.855 5.141 4.824 1.00 0.00 C ATOM 757 O LEU S 48 3.893 4.498 4.417 1.00 0.00 O ATOM 758 CB LEU S 48 4.705 6.637 2.731 1.00 0.00 C ATOM 759 CG LEU S 48 5.436 5.844 1.627 1.00 0.00 C ATOM 760 CD1 LEU S 48 5.296 4.327 1.798 1.00 0.00 C ATOM 761 CD2 LEU S 48 4.922 6.264 0.242 1.00 0.00 C ATOM 0 H LEU S 48 7.258 5.830 4.167 1.00 0.00 H new ATOM 0 HA LEU S 48 4.775 7.257 4.768 1.00 0.00 H new ATOM 0 HB2 LEU S 48 3.657 6.338 2.728 1.00 0.00 H new ATOM 0 HB3 LEU S 48 4.736 7.695 2.469 1.00 0.00 H new ATOM 0 HG LEU S 48 6.496 6.082 1.715 1.00 0.00 H new ATOM 0 HD11 LEU S 48 5.829 3.819 0.994 1.00 0.00 H new ATOM 0 HD12 LEU S 48 5.717 4.029 2.758 1.00 0.00 H new ATOM 0 HD13 LEU S 48 4.242 4.053 1.764 1.00 0.00 H new ATOM 0 HD21 LEU S 48 5.446 5.697 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU S 48 3.852 6.065 0.175 1.00 0.00 H new ATOM 0 HD23 LEU S 48 5.102 7.329 0.094 1.00 0.00 H new ATOM 773 N ARG S 49 5.625 4.753 5.870 1.00 0.00 N ATOM 774 CA ARG S 49 5.344 3.497 6.589 1.00 0.00 C ATOM 775 C ARG S 49 3.836 3.319 6.890 1.00 0.00 C ATOM 776 O ARG S 49 3.250 2.273 6.641 1.00 0.00 O ATOM 777 CB ARG S 49 6.140 3.444 7.908 1.00 0.00 C ATOM 778 CG ARG S 49 7.649 3.220 7.714 1.00 0.00 C ATOM 779 CD ARG S 49 8.058 1.746 7.531 1.00 0.00 C ATOM 780 NE ARG S 49 8.746 1.566 6.255 1.00 0.00 N ATOM 781 CZ ARG S 49 9.667 0.610 5.995 1.00 0.00 C ATOM 782 NH1 ARG S 49 10.056 -0.246 6.931 1.00 0.00 N ATOM 783 NH2 ARG S 49 10.197 0.495 4.784 1.00 0.00 N ATOM 0 H ARG S 49 6.424 5.279 6.224 1.00 0.00 H new ATOM 0 HA ARG S 49 5.654 2.681 5.936 1.00 0.00 H new ATOM 0 HB2 ARG S 49 5.988 4.377 8.451 1.00 0.00 H new ATOM 0 HB3 ARG S 49 5.740 2.644 8.531 1.00 0.00 H new ATOM 0 HG2 ARG S 49 7.978 3.786 6.843 1.00 0.00 H new ATOM 0 HG3 ARG S 49 8.178 3.626 8.576 1.00 0.00 H new ATOM 0 HD2 ARG S 49 8.709 1.438 8.349 1.00 0.00 H new ATOM 0 HD3 ARG S 49 7.174 1.109 7.569 1.00 0.00 H new ATOM 0 HE ARG S 49 8.514 2.212 5.501 1.00 0.00 H new ATOM 0 HH11 ARG S 49 9.659 -0.191 7.869 1.00 0.00 H new ATOM 0 HH12 ARG S 49 10.752 -0.959 6.713 1.00 0.00 H new ATOM 0 HH21 ARG S 49 9.911 1.131 4.039 1.00 0.00 H new ATOM 0 HH22 ARG S 49 10.891 -0.229 4.598 1.00 0.00 H new ATOM 797 N SER S 50 3.241 4.413 7.401 1.00 0.00 N ATOM 798 CA SER S 50 1.824 4.450 7.742 1.00 0.00 C ATOM 799 C SER S 50 0.911 3.933 6.607 1.00 0.00 C ATOM 800 O SER S 50 -0.033 3.187 6.832 1.00 0.00 O ATOM 801 CB SER S 50 1.504 5.910 8.088 1.00 0.00 C ATOM 802 OG SER S 50 2.600 6.471 8.797 1.00 0.00 O ATOM 0 H SER S 50 3.734 5.287 7.585 1.00 0.00 H new ATOM 0 HA SER S 50 1.629 3.782 8.581 1.00 0.00 H new ATOM 0 HB2 SER S 50 1.314 6.479 7.178 1.00 0.00 H new ATOM 0 HB3 SER S 50 0.598 5.963 8.692 1.00 0.00 H new ATOM 0 HG SER S 50 2.402 7.405 9.019 1.00 0.00 H new ATOM 808 N TRP S 51 1.260 4.360 5.377 1.00 0.00 N ATOM 809 CA TRP S 51 0.486 3.967 4.203 1.00 0.00 C ATOM 810 C TRP S 51 0.596 2.448 3.981 1.00 0.00 C ATOM 811 O TRP S 51 -0.375 1.763 3.682 1.00 0.00 O ATOM 812 CB TRP S 51 0.997 4.761 2.987 1.00 0.00 C ATOM 813 CG TRP S 51 0.249 4.402 1.720 1.00 0.00 C ATOM 814 CD1 TRP S 51 0.803 3.790 0.594 1.00 0.00 C ATOM 815 CD2 TRP S 51 -1.143 4.629 1.419 1.00 0.00 C ATOM 816 NE1 TRP S 51 -0.153 3.634 -0.353 1.00 0.00 N ATOM 817 CE2 TRP S 51 -1.366 4.136 0.111 1.00 0.00 C ATOM 818 CE3 TRP S 51 -2.176 5.184 2.128 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -2.613 4.228 -0.450 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -3.447 5.273 1.561 1.00 0.00 C ATOM 821 CH2 TRP S 51 -3.665 4.793 0.269 1.00 0.00 C ATOM 0 H TRP S 51 2.058 4.965 5.182 1.00 0.00 H new ATOM 0 HA TRP S 51 -0.570 4.195 4.350 1.00 0.00 H new ATOM 0 HB2 TRP S 51 0.891 5.828 3.180 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.060 4.566 2.848 1.00 0.00 H new ATOM 0 HD1 TRP S 51 1.835 3.488 0.493 1.00 0.00 H new ATOM 0 HE1 TRP S 51 -0.006 3.212 -1.270 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -2.005 5.553 3.128 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -2.781 3.862 -1.452 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -4.260 5.712 2.120 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -4.648 4.859 -0.173 1.00 0.00 H new ATOM 832 N PHE S 52 1.838 1.965 4.176 1.00 0.00 N ATOM 833 CA PHE S 52 2.092 0.535 4.030 1.00 0.00 C ATOM 834 C PHE S 52 1.248 -0.269 5.044 1.00 0.00 C ATOM 835 O PHE S 52 0.636 -1.278 4.715 1.00 0.00 O ATOM 836 CB PHE S 52 3.598 0.263 4.189 1.00 0.00 C ATOM 837 CG PHE S 52 4.007 -1.063 3.599 1.00 0.00 C ATOM 838 CD1 PHE S 52 3.884 -2.242 4.328 1.00 0.00 C ATOM 839 CD2 PHE S 52 4.523 -1.125 2.310 1.00 0.00 C ATOM 840 CE1 PHE S 52 4.273 -3.457 3.777 1.00 0.00 C ATOM 841 CE2 PHE S 52 4.907 -2.337 1.752 1.00 0.00 C ATOM 842 CZ PHE S 52 4.787 -3.504 2.489 1.00 0.00 C ATOM 0 H PHE S 52 2.651 2.528 4.426 1.00 0.00 H new ATOM 0 HA PHE S 52 1.793 0.208 3.034 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.162 1.062 3.707 1.00 0.00 H new ATOM 0 HB3 PHE S 52 3.858 0.283 5.247 1.00 0.00 H new ATOM 0 HD1 PHE S 52 3.483 -2.212 5.330 1.00 0.00 H new ATOM 0 HD2 PHE S 52 4.627 -0.217 1.734 1.00 0.00 H new ATOM 0 HE1 PHE S 52 4.175 -4.366 4.352 1.00 0.00 H new ATOM 0 HE2 PHE S 52 5.298 -2.370 0.746 1.00 0.00 H new ATOM 0 HZ PHE S 52 5.093 -4.448 2.062 1.00 0.00 H new ATOM 852 N ARG S 53 1.231 0.253 6.288 1.00 0.00 N ATOM 853 CA ARG S 53 0.461 -0.397 7.348 1.00 0.00 C ATOM 854 C ARG S 53 -1.048 -0.411 7.028 1.00 0.00 C ATOM 855 O ARG S 53 -1.726 -1.424 7.154 1.00 0.00 O ATOM 856 CB ARG S 53 0.722 0.278 8.704 1.00 0.00 C ATOM 857 CG ARG S 53 2.201 0.228 9.119 1.00 0.00 C ATOM 858 CD ARG S 53 2.412 0.509 10.614 1.00 0.00 C ATOM 859 NE ARG S 53 1.856 -0.568 11.433 1.00 0.00 N ATOM 860 CZ ARG S 53 2.485 -1.753 11.615 1.00 0.00 C ATOM 861 NH1 ARG S 53 3.671 -1.973 11.053 1.00 0.00 N ATOM 862 NH2 ARG S 53 1.911 -2.696 12.359 1.00 0.00 N ATOM 0 H ARG S 53 1.728 1.098 6.570 1.00 0.00 H new ATOM 0 HA ARG S 53 0.795 -1.433 7.407 1.00 0.00 H new ATOM 0 HB2 ARG S 53 0.398 1.318 8.656 1.00 0.00 H new ATOM 0 HB3 ARG S 53 0.118 -0.209 9.469 1.00 0.00 H new ATOM 0 HG2 ARG S 53 2.608 -0.754 8.878 1.00 0.00 H new ATOM 0 HG3 ARG S 53 2.762 0.957 8.535 1.00 0.00 H new ATOM 0 HD2 ARG S 53 3.477 0.616 10.821 1.00 0.00 H new ATOM 0 HD3 ARG S 53 1.939 1.454 10.880 1.00 0.00 H new ATOM 0 HE ARG S 53 0.955 -0.420 11.887 1.00 0.00 H new ATOM 0 HH11 ARG S 53 4.108 -1.248 10.484 1.00 0.00 H new ATOM 0 HH12 ARG S 53 4.143 -2.867 11.191 1.00 0.00 H new ATOM 0 HH21 ARG S 53 1.002 -2.524 12.788 1.00 0.00 H new ATOM 0 HH22 ARG S 53 2.380 -3.591 12.500 1.00 0.00 H new ATOM 876 N GLU S 54 -1.518 0.768 6.578 1.00 0.00 N ATOM 877 CA GLU S 54 -2.919 0.929 6.200 1.00 0.00 C ATOM 878 C GLU S 54 -3.321 -0.147 5.167 1.00 0.00 C ATOM 879 O GLU S 54 -4.299 -0.876 5.303 1.00 0.00 O ATOM 880 CB GLU S 54 -3.114 2.353 5.639 1.00 0.00 C ATOM 881 CG GLU S 54 -4.586 2.776 5.481 1.00 0.00 C ATOM 882 CD GLU S 54 -5.187 3.262 6.806 1.00 0.00 C ATOM 883 OE1 GLU S 54 -5.450 4.399 7.041 1.00 0.00 O ATOM 884 OE2 GLU S 54 -5.388 2.257 7.679 1.00 0.00 O ATOM 0 H GLU S 54 -0.950 1.608 6.471 1.00 0.00 H new ATOM 0 HA GLU S 54 -3.563 0.798 7.070 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -2.613 3.062 6.298 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -2.623 2.419 4.668 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -4.658 3.569 4.737 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -5.167 1.934 5.106 1.00 0.00 H new ATOM 892 N ARG S 55 -2.459 -0.209 4.135 1.00 0.00 N ATOM 893 CA ARG S 55 -2.680 -1.166 3.063 1.00 0.00 C ATOM 894 C ARG S 55 -2.527 -2.615 3.545 1.00 0.00 C ATOM 895 O ARG S 55 -3.198 -3.497 3.032 1.00 0.00 O ATOM 896 CB ARG S 55 -1.740 -0.866 1.886 1.00 0.00 C ATOM 897 CG ARG S 55 -2.110 0.432 1.150 1.00 0.00 C ATOM 898 CD ARG S 55 -3.437 0.352 0.373 1.00 0.00 C ATOM 899 NE ARG S 55 -3.354 -0.639 -0.700 1.00 0.00 N ATOM 900 CZ ARG S 55 -4.395 -0.886 -1.536 1.00 0.00 C ATOM 901 NH1 ARG S 55 -5.584 -0.340 -1.294 1.00 0.00 N ATOM 902 NH2 ARG S 55 -4.225 -1.665 -2.608 1.00 0.00 N ATOM 0 H ARG S 55 -1.631 0.377 4.031 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.710 -1.058 2.723 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -0.716 -0.792 2.253 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.767 -1.698 1.183 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -2.173 1.244 1.875 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -1.309 0.686 0.456 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -4.247 0.090 1.054 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -3.677 1.329 -0.046 1.00 0.00 H new ATOM 0 HE ARG S 55 -2.487 -1.161 -0.824 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -5.712 0.263 -0.481 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -6.367 -0.525 -1.921 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -3.311 -2.076 -2.800 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -5.009 -1.849 -3.234 1.00 0.00 H new ATOM 916 N LEU S 56 -1.653 -2.838 4.545 1.00 0.00 N ATOM 917 CA LEU S 56 -1.501 -4.191 5.082 1.00 0.00 C ATOM 918 C LEU S 56 -2.837 -4.728 5.626 1.00 0.00 C ATOM 919 O LEU S 56 -3.233 -5.850 5.333 1.00 0.00 O ATOM 920 CB LEU S 56 -0.409 -4.243 6.171 1.00 0.00 C ATOM 921 CG LEU S 56 0.988 -4.604 5.638 1.00 0.00 C ATOM 922 CD1 LEU S 56 2.051 -4.326 6.709 1.00 0.00 C ATOM 923 CD2 LEU S 56 1.057 -6.076 5.199 1.00 0.00 C ATOM 0 H LEU S 56 -1.066 -2.126 4.979 1.00 0.00 H new ATOM 0 HA LEU S 56 -1.187 -4.834 4.260 1.00 0.00 H new ATOM 0 HB2 LEU S 56 -0.358 -3.274 6.667 1.00 0.00 H new ATOM 0 HB3 LEU S 56 -0.698 -4.973 6.927 1.00 0.00 H new ATOM 0 HG LEU S 56 1.184 -3.981 4.765 1.00 0.00 H new ATOM 0 HD11 LEU S 56 3.036 -4.585 6.320 1.00 0.00 H new ATOM 0 HD12 LEU S 56 2.032 -3.269 6.974 1.00 0.00 H new ATOM 0 HD13 LEU S 56 1.841 -4.926 7.594 1.00 0.00 H new ATOM 0 HD21 LEU S 56 2.057 -6.298 4.828 1.00 0.00 H new ATOM 0 HD22 LEU S 56 0.834 -6.720 6.050 1.00 0.00 H new ATOM 0 HD23 LEU S 56 0.328 -6.254 4.408 1.00 0.00 H new ATOM 935 N ILE S 57 -3.515 -3.865 6.407 1.00 0.00 N ATOM 936 CA ILE S 57 -4.802 -4.265 6.985 1.00 0.00 C ATOM 937 C ILE S 57 -5.796 -4.620 5.859 1.00 0.00 C ATOM 938 O ILE S 57 -6.370 -5.704 5.811 1.00 0.00 O ATOM 939 CB ILE S 57 -5.331 -3.141 7.900 1.00 0.00 C ATOM 940 CG1 ILE S 57 -4.353 -2.854 9.061 1.00 0.00 C ATOM 941 CG2 ILE S 57 -6.732 -3.454 8.457 1.00 0.00 C ATOM 942 CD1 ILE S 57 -4.290 -1.366 9.414 1.00 0.00 C ATOM 0 H ILE S 57 -3.205 -2.923 6.643 1.00 0.00 H new ATOM 0 HA ILE S 57 -4.676 -5.157 7.599 1.00 0.00 H new ATOM 0 HB ILE S 57 -5.410 -2.249 7.278 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -4.660 -3.421 9.940 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -3.357 -3.203 8.789 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -7.061 -2.634 9.095 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -7.433 -3.576 7.631 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -6.695 -4.374 9.040 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -3.589 -1.216 10.235 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -3.956 -0.800 8.545 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -5.280 -1.021 9.714 1.00 0.00 H new ATOM 954 N ALA S 58 -5.910 -3.650 4.930 1.00 0.00 N ATOM 955 CA ALA S 58 -6.781 -3.835 3.769 1.00 0.00 C ATOM 956 C ALA S 58 -6.428 -5.117 2.985 1.00 0.00 C ATOM 957 O ALA S 58 -7.273 -5.800 2.422 1.00 0.00 O ATOM 958 CB ALA S 58 -6.650 -2.610 2.856 1.00 0.00 C ATOM 0 H ALA S 58 -5.421 -2.755 4.964 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.808 -3.942 4.119 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -7.294 -2.734 1.986 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -6.947 -1.715 3.403 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.615 -2.509 2.530 1.00 0.00 H new ATOM 964 N HIS S 59 -5.118 -5.402 2.989 1.00 0.00 N ATOM 965 CA HIS S 59 -4.597 -6.547 2.263 1.00 0.00 C ATOM 966 C HIS S 59 -4.898 -7.862 2.962 1.00 0.00 C ATOM 967 O HIS S 59 -4.927 -8.894 2.310 1.00 0.00 O ATOM 968 CB HIS S 59 -3.087 -6.417 2.061 1.00 0.00 C ATOM 969 CG HIS S 59 -2.785 -5.450 0.943 1.00 0.00 C ATOM 970 ND1 HIS S 59 -1.538 -5.251 0.491 1.00 0.00 N ATOM 971 CD2 HIS S 59 -3.666 -4.666 0.178 1.00 0.00 C ATOM 972 CE1 HIS S 59 -1.647 -4.381 -0.528 1.00 0.00 C ATOM 973 NE2 HIS S 59 -2.920 -4.013 -0.736 1.00 0.00 N ATOM 0 H HIS S 59 -4.413 -4.856 3.485 1.00 0.00 H new ATOM 0 HA HIS S 59 -5.100 -6.556 1.296 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.619 -6.073 2.983 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.659 -7.393 1.831 1.00 0.00 H new ATOM 0 HD1 HIS S 59 -0.681 -5.674 0.848 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -4.737 -4.599 0.299 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -0.811 -4.022 -1.109 1.00 0.00 H new ATOM 982 N ARG S 60 -5.143 -7.805 4.282 1.00 0.00 N ATOM 983 CA ARG S 60 -5.567 -9.040 4.932 1.00 0.00 C ATOM 984 C ARG S 60 -6.961 -9.437 4.403 1.00 0.00 C ATOM 985 O ARG S 60 -7.196 -10.556 3.960 1.00 0.00 O ATOM 986 CB ARG S 60 -5.515 -8.901 6.457 1.00 0.00 C ATOM 987 CG ARG S 60 -4.122 -8.459 6.937 1.00 0.00 C ATOM 988 CD ARG S 60 -3.690 -9.138 8.238 1.00 0.00 C ATOM 989 NE ARG S 60 -2.379 -8.631 8.632 1.00 0.00 N ATOM 990 CZ ARG S 60 -1.584 -9.263 9.526 1.00 0.00 C ATOM 991 NH1 ARG S 60 -1.969 -10.414 10.071 1.00 0.00 N ATOM 992 NH2 ARG S 60 -0.413 -8.724 9.856 1.00 0.00 N ATOM 0 H ARG S 60 -5.061 -6.980 4.877 1.00 0.00 H new ATOM 0 HA ARG S 60 -4.879 -9.849 4.686 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -6.260 -8.175 6.783 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -5.775 -9.853 6.919 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -3.390 -8.679 6.160 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -4.120 -7.378 7.080 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -4.420 -8.943 9.024 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -3.649 -10.219 8.102 1.00 0.00 H new ATOM 0 HE ARG S 60 -2.047 -7.761 8.215 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -2.867 -10.824 9.815 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -1.366 -10.886 10.744 1.00 0.00 H new ATOM 0 HH21 ARG S 60 -0.121 -7.841 9.436 1.00 0.00 H new ATOM 0 HH22 ARG S 60 0.193 -9.193 10.529 1.00 0.00 H new ATOM 1006 N LEU S 61 -7.834 -8.411 4.407 1.00 0.00 N ATOM 1007 CA LEU S 61 -9.173 -8.561 3.834 1.00 0.00 C ATOM 1008 C LEU S 61 -9.116 -9.031 2.364 1.00 0.00 C ATOM 1009 O LEU S 61 -9.825 -9.938 1.946 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.928 -7.226 3.966 1.00 0.00 C ATOM 1011 CG LEU S 61 -10.595 -7.061 5.342 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -10.876 -5.585 5.650 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -11.892 -7.882 5.417 1.00 0.00 C ATOM 0 H LEU S 61 -7.636 -7.488 4.794 1.00 0.00 H new ATOM 0 HA LEU S 61 -9.708 -9.334 4.385 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -9.234 -6.402 3.801 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -10.688 -7.163 3.187 1.00 0.00 H new ATOM 0 HG LEU S 61 -9.902 -7.436 6.095 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -11.348 -5.501 6.629 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -9.939 -5.028 5.650 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -11.542 -5.175 4.890 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -12.349 -7.752 6.398 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -12.584 -7.541 4.647 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -11.665 -8.936 5.259 1.00 0.00 H new ATOM 1025 N ALA S 62 -8.209 -8.382 1.613 1.00 0.00 N ATOM 1026 CA ALA S 62 -8.036 -8.773 0.218 1.00 0.00 C ATOM 1027 C ALA S 62 -7.561 -10.233 0.093 1.00 0.00 C ATOM 1028 O ALA S 62 -8.020 -10.985 -0.750 1.00 0.00 O ATOM 1029 CB ALA S 62 -7.041 -7.831 -0.468 1.00 0.00 C ATOM 0 H ALA S 62 -7.613 -7.620 1.936 1.00 0.00 H new ATOM 0 HA ALA S 62 -9.005 -8.698 -0.275 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -6.917 -8.129 -1.509 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.419 -6.809 -0.425 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -6.079 -7.884 0.042 1.00 0.00 H new ATOM 1035 N SER S 63 -6.610 -10.600 0.970 1.00 0.00 N ATOM 1036 CA SER S 63 -5.951 -11.892 0.817 1.00 0.00 C ATOM 1037 C SER S 63 -6.933 -13.052 1.021 1.00 0.00 C ATOM 1038 O SER S 63 -6.892 -14.057 0.321 1.00 0.00 O ATOM 1039 CB SER S 63 -4.757 -11.981 1.780 1.00 0.00 C ATOM 1040 OG SER S 63 -5.093 -12.034 3.153 1.00 0.00 O ATOM 0 H SER S 63 -6.295 -10.039 1.761 1.00 0.00 H new ATOM 0 HA SER S 63 -5.579 -11.976 -0.204 1.00 0.00 H new ATOM 0 HB2 SER S 63 -4.175 -12.868 1.530 1.00 0.00 H new ATOM 0 HB3 SER S 63 -4.111 -11.119 1.613 1.00 0.00 H new ATOM 0 HG SER S 63 -5.990 -11.663 3.285 1.00 0.00 H new ATOM 1046 N VAL S 64 -7.831 -12.846 2.009 1.00 0.00 N ATOM 1047 CA VAL S 64 -8.785 -13.907 2.299 1.00 0.00 C ATOM 1048 C VAL S 64 -9.726 -14.131 1.097 1.00 0.00 C ATOM 1049 O VAL S 64 -9.903 -15.252 0.638 1.00 0.00 O ATOM 1050 CB VAL S 64 -9.503 -13.671 3.647 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -8.513 -13.786 4.817 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -10.243 -12.331 3.742 1.00 0.00 C ATOM 0 H VAL S 64 -7.907 -12.005 2.581 1.00 0.00 H new ATOM 0 HA VAL S 64 -8.250 -14.847 2.434 1.00 0.00 H new ATOM 0 HB VAL S 64 -10.260 -14.453 3.706 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -9.039 -13.616 5.757 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -8.071 -14.782 4.823 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -7.726 -13.041 4.702 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -10.718 -12.246 4.719 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -9.534 -11.514 3.612 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -11.003 -12.279 2.963 1.00 0.00 H new ATOM 1062 N ASN S 65 -10.297 -13.025 0.575 1.00 0.00 N ATOM 1063 CA ASN S 65 -11.243 -13.206 -0.536 1.00 0.00 C ATOM 1064 C ASN S 65 -10.531 -13.611 -1.850 1.00 0.00 C ATOM 1065 O ASN S 65 -11.081 -14.325 -2.682 1.00 0.00 O ATOM 1066 CB ASN S 65 -12.197 -12.009 -0.687 1.00 0.00 C ATOM 1067 CG ASN S 65 -11.500 -10.686 -1.025 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -10.691 -10.594 -1.935 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -11.881 -9.660 -0.255 1.00 0.00 N ATOM 0 H ASN S 65 -10.135 -12.065 0.879 1.00 0.00 H new ATOM 0 HA ASN S 65 -11.882 -14.052 -0.283 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -12.923 -12.234 -1.469 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -12.756 -11.885 0.241 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -11.490 -8.731 -0.413 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -12.563 -9.807 0.490 1.00 0.00 H new