USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 440 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : S 13 MET CE :methyl 178:sc= 0 (180deg=-0.0023) USER MOD Single : S 15 LYS NZ :NH3+ -145:sc= 0.605 (180deg=-0.0637) USER MOD Single : S 17 ASN : amide:sc=-0.00959 K(o=-0.0096,f=-1.4) USER MOD Single : S 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= 0 (180deg=-0.241) USER MOD Single : S 44 GLN : amide:sc= -4.07! C(o=-4.1!,f=-7.8!) USER MOD Single : S 47 HIS : no HD1:sc= 0.141 K(o=0.14,f=-3!) USER MOD Single : S 50 SER OG : rot 180:sc= 0 USER MOD Single : S 59 HIS : no HE2:sc= -4.84! C(o=-4.8!,f=-7.4!) USER MOD Single : S 63 SER OG : rot -135:sc= -0.725 USER MOD Single : S 65 ASN : amide:sc= 0.955 K(o=0.96,f=0) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 1.346 7.801 -7.240 1.00 0.00 N ATOM 206 CA MET S 13 2.054 6.700 -7.894 1.00 0.00 C ATOM 207 C MET S 13 2.955 5.951 -6.892 1.00 0.00 C ATOM 208 O MET S 13 2.820 4.754 -6.680 1.00 0.00 O ATOM 209 CB MET S 13 2.860 7.221 -9.094 1.00 0.00 C ATOM 210 CG MET S 13 1.959 7.789 -10.197 1.00 0.00 C ATOM 211 SD MET S 13 2.909 8.493 -11.557 1.00 0.00 S ATOM 212 CE MET S 13 3.328 6.978 -12.438 1.00 0.00 C ATOM 0 HA MET S 13 1.318 5.987 -8.266 1.00 0.00 H new ATOM 0 HB2 MET S 13 3.550 7.995 -8.757 1.00 0.00 H new ATOM 0 HB3 MET S 13 3.464 6.411 -9.502 1.00 0.00 H new ATOM 0 HG2 MET S 13 1.313 6.999 -10.579 1.00 0.00 H new ATOM 0 HG3 MET S 13 1.310 8.556 -9.774 1.00 0.00 H new ATOM 0 HE1 MET S 13 3.892 7.224 -13.338 1.00 0.00 H new ATOM 0 HE2 MET S 13 3.932 6.338 -11.795 1.00 0.00 H new ATOM 0 HE3 MET S 13 2.414 6.453 -12.715 1.00 0.00 H new ATOM 222 N ASP S 14 3.852 6.729 -6.254 1.00 0.00 N ATOM 223 CA ASP S 14 4.782 6.133 -5.287 1.00 0.00 C ATOM 224 C ASP S 14 4.046 5.283 -4.219 1.00 0.00 C ATOM 225 O ASP S 14 4.409 4.153 -3.909 1.00 0.00 O ATOM 226 CB ASP S 14 5.612 7.259 -4.642 1.00 0.00 C ATOM 227 CG ASP S 14 6.519 6.734 -3.520 1.00 0.00 C ATOM 228 OD1 ASP S 14 7.665 6.440 -3.649 1.00 0.00 O ATOM 229 OD2 ASP S 14 5.865 6.662 -2.345 1.00 0.00 O ATOM 0 H ASP S 14 3.949 7.736 -6.386 1.00 0.00 H new ATOM 0 HA ASP S 14 5.446 5.446 -5.811 1.00 0.00 H new ATOM 0 HB2 ASP S 14 6.222 7.742 -5.405 1.00 0.00 H new ATOM 0 HB3 ASP S 14 4.942 8.019 -4.241 1.00 0.00 H new ATOM 235 N LYS S 15 2.987 5.906 -3.685 1.00 0.00 N ATOM 236 CA LYS S 15 2.215 5.272 -2.628 1.00 0.00 C ATOM 237 C LYS S 15 1.457 4.024 -3.145 1.00 0.00 C ATOM 238 O LYS S 15 1.307 3.028 -2.446 1.00 0.00 O ATOM 239 CB LYS S 15 1.274 6.324 -2.025 1.00 0.00 C ATOM 240 CG LYS S 15 2.020 7.412 -1.223 1.00 0.00 C ATOM 241 CD LYS S 15 1.174 8.032 -0.103 1.00 0.00 C ATOM 242 CE LYS S 15 -0.179 8.589 -0.575 1.00 0.00 C ATOM 243 NZ LYS S 15 -1.299 8.011 0.167 1.00 0.00 N ATOM 0 H LYS S 15 2.656 6.829 -3.966 1.00 0.00 H new ATOM 0 HA LYS S 15 2.882 4.904 -1.849 1.00 0.00 H new ATOM 0 HB2 LYS S 15 0.705 6.797 -2.826 1.00 0.00 H new ATOM 0 HB3 LYS S 15 0.555 5.829 -1.373 1.00 0.00 H new ATOM 0 HG2 LYS S 15 2.922 6.979 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS S 15 2.340 8.200 -1.905 1.00 0.00 H new ATOM 0 HD2 LYS S 15 0.997 7.278 0.664 1.00 0.00 H new ATOM 0 HD3 LYS S 15 1.743 8.836 0.365 1.00 0.00 H new ATOM 0 HE2 LYS S 15 -0.186 9.672 -0.456 1.00 0.00 H new ATOM 0 HE3 LYS S 15 -0.304 8.384 -1.638 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 -2.116 7.903 -0.467 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 -1.024 7.080 0.540 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 -1.554 8.639 0.956 1.00 0.00 H new ATOM 257 N VAL S 16 1.003 4.117 -4.407 1.00 0.00 N ATOM 258 CA VAL S 16 0.342 2.980 -5.041 1.00 0.00 C ATOM 259 C VAL S 16 1.329 1.805 -5.165 1.00 0.00 C ATOM 260 O VAL S 16 0.979 0.664 -4.904 1.00 0.00 O ATOM 261 CB VAL S 16 -0.282 3.414 -6.388 1.00 0.00 C ATOM 262 CG1 VAL S 16 -0.599 2.240 -7.330 1.00 0.00 C ATOM 263 CG2 VAL S 16 -1.562 4.238 -6.159 1.00 0.00 C ATOM 0 H VAL S 16 1.082 4.950 -4.991 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.483 2.626 -4.423 1.00 0.00 H new ATOM 0 HB VAL S 16 0.478 4.024 -6.876 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -1.034 2.622 -8.254 1.00 0.00 H new ATOM 0 HG12 VAL S 16 0.319 1.698 -7.558 1.00 0.00 H new ATOM 0 HG13 VAL S 16 -1.307 1.567 -6.847 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -1.983 4.532 -7.121 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -2.289 3.637 -5.613 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -1.322 5.130 -5.580 1.00 0.00 H new ATOM 273 N ASN S 17 2.586 2.123 -5.515 1.00 0.00 N ATOM 274 CA ASN S 17 3.575 1.046 -5.626 1.00 0.00 C ATOM 275 C ASN S 17 3.673 0.239 -4.310 1.00 0.00 C ATOM 276 O ASN S 17 3.656 -0.987 -4.296 1.00 0.00 O ATOM 277 CB ASN S 17 4.949 1.604 -6.035 1.00 0.00 C ATOM 278 CG ASN S 17 4.923 2.190 -7.455 1.00 0.00 C ATOM 279 OD1 ASN S 17 3.895 2.277 -8.108 1.00 0.00 O ATOM 280 ND2 ASN S 17 6.124 2.574 -7.902 1.00 0.00 N ATOM 0 H ASN S 17 2.926 3.063 -5.716 1.00 0.00 H new ATOM 0 HA ASN S 17 3.241 0.364 -6.408 1.00 0.00 H new ATOM 0 HB2 ASN S 17 5.254 2.376 -5.328 1.00 0.00 H new ATOM 0 HB3 ASN S 17 5.695 0.811 -5.982 1.00 0.00 H new ATOM 0 HD21 ASN S 17 6.218 2.966 -8.839 1.00 0.00 H new ATOM 0 HD22 ASN S 17 6.946 2.475 -7.306 1.00 0.00 H new ATOM 287 N VAL S 18 3.706 1.009 -3.200 1.00 0.00 N ATOM 288 CA VAL S 18 3.677 0.381 -1.877 1.00 0.00 C ATOM 289 C VAL S 18 2.395 -0.467 -1.675 1.00 0.00 C ATOM 290 O VAL S 18 2.420 -1.544 -1.091 1.00 0.00 O ATOM 291 CB VAL S 18 3.865 1.463 -0.788 1.00 0.00 C ATOM 292 CG1 VAL S 18 3.472 0.974 0.612 1.00 0.00 C ATOM 293 CG2 VAL S 18 5.320 1.951 -0.770 1.00 0.00 C ATOM 0 H VAL S 18 3.751 2.028 -3.198 1.00 0.00 H new ATOM 0 HA VAL S 18 4.506 -0.322 -1.794 1.00 0.00 H new ATOM 0 HB VAL S 18 3.196 2.284 -1.046 1.00 0.00 H new ATOM 0 HG11 VAL S 18 3.625 1.776 1.334 1.00 0.00 H new ATOM 0 HG12 VAL S 18 2.422 0.680 0.613 1.00 0.00 H new ATOM 0 HG13 VAL S 18 4.089 0.118 0.885 1.00 0.00 H new ATOM 0 HG21 VAL S 18 5.439 2.712 0.001 1.00 0.00 H new ATOM 0 HG22 VAL S 18 5.983 1.112 -0.557 1.00 0.00 H new ATOM 0 HG23 VAL S 18 5.573 2.376 -1.741 1.00 0.00 H new ATOM 303 N ASP S 19 1.275 0.064 -2.204 1.00 0.00 N ATOM 304 CA ASP S 19 0.017 -0.679 -2.129 1.00 0.00 C ATOM 305 C ASP S 19 0.163 -2.096 -2.730 1.00 0.00 C ATOM 306 O ASP S 19 -0.162 -3.105 -2.115 1.00 0.00 O ATOM 307 CB ASP S 19 -1.103 0.085 -2.864 1.00 0.00 C ATOM 308 CG ASP S 19 -2.434 -0.613 -2.621 1.00 0.00 C ATOM 309 OD1 ASP S 19 -2.753 -1.092 -1.589 1.00 0.00 O ATOM 310 OD2 ASP S 19 -3.187 -0.725 -3.732 1.00 0.00 O ATOM 0 H ASP S 19 1.221 0.970 -2.669 1.00 0.00 H new ATOM 0 HA ASP S 19 -0.245 -0.779 -1.076 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -1.150 1.115 -2.509 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -0.890 0.125 -3.932 1.00 0.00 H new ATOM 316 N LEU S 20 0.654 -2.093 -3.980 1.00 0.00 N ATOM 317 CA LEU S 20 0.818 -3.341 -4.724 1.00 0.00 C ATOM 318 C LEU S 20 1.761 -4.303 -3.974 1.00 0.00 C ATOM 319 O LEU S 20 1.507 -5.498 -3.869 1.00 0.00 O ATOM 320 CB LEU S 20 1.341 -3.016 -6.133 1.00 0.00 C ATOM 321 CG LEU S 20 0.250 -2.610 -7.147 1.00 0.00 C ATOM 322 CD1 LEU S 20 -0.728 -1.542 -6.635 1.00 0.00 C ATOM 323 CD2 LEU S 20 0.901 -2.137 -8.453 1.00 0.00 C ATOM 0 H LEU S 20 0.938 -1.254 -4.485 1.00 0.00 H new ATOM 0 HA LEU S 20 -0.144 -3.846 -4.814 1.00 0.00 H new ATOM 0 HB2 LEU S 20 2.068 -2.207 -6.059 1.00 0.00 H new ATOM 0 HB3 LEU S 20 1.871 -3.887 -6.519 1.00 0.00 H new ATOM 0 HG LEU S 20 -0.348 -3.506 -7.315 1.00 0.00 H new ATOM 0 HD11 LEU S 20 -1.460 -1.317 -7.411 1.00 0.00 H new ATOM 0 HD12 LEU S 20 -1.242 -1.914 -5.749 1.00 0.00 H new ATOM 0 HD13 LEU S 20 -0.177 -0.636 -6.382 1.00 0.00 H new ATOM 0 HD21 LEU S 20 0.125 -1.852 -9.164 1.00 0.00 H new ATOM 0 HD22 LEU S 20 1.541 -1.278 -8.250 1.00 0.00 H new ATOM 0 HD23 LEU S 20 1.500 -2.944 -8.874 1.00 0.00 H new ATOM 335 N ALA S 21 2.828 -3.695 -3.411 1.00 0.00 N ATOM 336 CA ALA S 21 3.759 -4.471 -2.595 1.00 0.00 C ATOM 337 C ALA S 21 3.029 -5.231 -1.469 1.00 0.00 C ATOM 338 O ALA S 21 3.320 -6.387 -1.194 1.00 0.00 O ATOM 339 CB ALA S 21 4.849 -3.559 -2.020 1.00 0.00 C ATOM 0 H ALA S 21 3.053 -2.705 -3.506 1.00 0.00 H new ATOM 0 HA ALA S 21 4.229 -5.215 -3.238 1.00 0.00 H new ATOM 0 HB1 ALA S 21 5.536 -4.150 -1.414 1.00 0.00 H new ATOM 0 HB2 ALA S 21 5.398 -3.089 -2.836 1.00 0.00 H new ATOM 0 HB3 ALA S 21 4.390 -2.789 -1.400 1.00 0.00 H new ATOM 345 N ALA S 22 2.040 -4.535 -0.868 1.00 0.00 N ATOM 346 CA ALA S 22 1.228 -5.121 0.200 1.00 0.00 C ATOM 347 C ALA S 22 0.567 -6.441 -0.236 1.00 0.00 C ATOM 348 O ALA S 22 0.604 -7.445 0.466 1.00 0.00 O ATOM 349 CB ALA S 22 0.212 -4.092 0.720 1.00 0.00 C ATOM 0 H ALA S 22 1.792 -3.575 -1.107 1.00 0.00 H new ATOM 0 HA ALA S 22 1.886 -5.382 1.029 1.00 0.00 H new ATOM 0 HB1 ALA S 22 -0.386 -4.540 1.514 1.00 0.00 H new ATOM 0 HB2 ALA S 22 0.742 -3.223 1.111 1.00 0.00 H new ATOM 0 HB3 ALA S 22 -0.442 -3.782 -0.095 1.00 0.00 H new ATOM 355 N ALA S 23 -0.015 -6.383 -1.450 1.00 0.00 N ATOM 356 CA ALA S 23 -0.589 -7.588 -2.050 1.00 0.00 C ATOM 357 C ALA S 23 0.476 -8.693 -2.181 1.00 0.00 C ATOM 358 O ALA S 23 0.274 -9.845 -1.821 1.00 0.00 O ATOM 359 CB ALA S 23 -1.204 -7.251 -3.418 1.00 0.00 C ATOM 0 H ALA S 23 -0.096 -5.538 -2.015 1.00 0.00 H new ATOM 0 HA ALA S 23 -1.378 -7.963 -1.398 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.629 -8.153 -3.858 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -1.989 -6.505 -3.290 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.431 -6.855 -4.077 1.00 0.00 H new ATOM 365 N GLY S 24 1.636 -8.235 -2.685 1.00 0.00 N ATOM 366 CA GLY S 24 2.786 -9.119 -2.828 1.00 0.00 C ATOM 367 C GLY S 24 3.193 -9.798 -1.507 1.00 0.00 C ATOM 368 O GLY S 24 3.611 -10.945 -1.491 1.00 0.00 O ATOM 0 H GLY S 24 1.792 -7.275 -2.992 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.558 -9.886 -3.569 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.631 -8.547 -3.211 1.00 0.00 H new ATOM 372 N VAL S 25 3.028 -9.056 -0.393 1.00 0.00 N ATOM 373 CA VAL S 25 3.345 -9.663 0.900 1.00 0.00 C ATOM 374 C VAL S 25 2.243 -10.647 1.310 1.00 0.00 C ATOM 375 O VAL S 25 2.496 -11.685 1.903 1.00 0.00 O ATOM 376 CB VAL S 25 3.578 -8.618 2.013 1.00 0.00 C ATOM 377 CG1 VAL S 25 4.408 -9.229 3.157 1.00 0.00 C ATOM 378 CG2 VAL S 25 4.227 -7.341 1.472 1.00 0.00 C ATOM 0 H VAL S 25 2.696 -8.092 -0.365 1.00 0.00 H new ATOM 0 HA VAL S 25 4.284 -10.202 0.775 1.00 0.00 H new ATOM 0 HB VAL S 25 2.604 -8.331 2.410 1.00 0.00 H new ATOM 0 HG11 VAL S 25 4.564 -8.480 3.934 1.00 0.00 H new ATOM 0 HG12 VAL S 25 3.876 -10.082 3.577 1.00 0.00 H new ATOM 0 HG13 VAL S 25 5.373 -9.558 2.771 1.00 0.00 H new ATOM 0 HG21 VAL S 25 4.373 -6.633 2.288 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.191 -7.584 1.026 1.00 0.00 H new ATOM 0 HG23 VAL S 25 3.579 -6.896 0.717 1.00 0.00 H new ATOM 388 N ALA S 26 1.002 -10.286 0.954 1.00 0.00 N ATOM 389 CA ALA S 26 -0.119 -11.166 1.272 1.00 0.00 C ATOM 390 C ALA S 26 -0.025 -12.509 0.501 1.00 0.00 C ATOM 391 O ALA S 26 -0.497 -13.552 0.940 1.00 0.00 O ATOM 392 CB ALA S 26 -1.412 -10.407 0.993 1.00 0.00 C ATOM 0 H ALA S 26 0.759 -9.425 0.465 1.00 0.00 H new ATOM 0 HA ALA S 26 -0.096 -11.442 2.326 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.265 -11.045 1.223 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.450 -9.512 1.614 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.446 -10.121 -0.058 1.00 0.00 H new ATOM 398 N PHE S 27 0.717 -12.430 -0.624 1.00 0.00 N ATOM 399 CA PHE S 27 1.118 -13.606 -1.399 1.00 0.00 C ATOM 400 C PHE S 27 2.006 -14.597 -0.594 1.00 0.00 C ATOM 401 O PHE S 27 2.375 -15.651 -1.091 1.00 0.00 O ATOM 402 CB PHE S 27 1.822 -13.123 -2.682 1.00 0.00 C ATOM 403 CG PHE S 27 1.755 -14.081 -3.843 1.00 0.00 C ATOM 404 CD1 PHE S 27 0.530 -14.408 -4.416 1.00 0.00 C ATOM 405 CD2 PHE S 27 2.919 -14.620 -4.384 1.00 0.00 C ATOM 406 CE1 PHE S 27 0.469 -15.243 -5.526 1.00 0.00 C ATOM 407 CE2 PHE S 27 2.862 -15.450 -5.496 1.00 0.00 C ATOM 408 CZ PHE S 27 1.637 -15.757 -6.071 1.00 0.00 C ATOM 0 H PHE S 27 1.050 -11.548 -1.013 1.00 0.00 H new ATOM 0 HA PHE S 27 0.223 -14.175 -1.653 1.00 0.00 H new ATOM 0 HB2 PHE S 27 1.379 -12.175 -2.987 1.00 0.00 H new ATOM 0 HB3 PHE S 27 2.869 -12.927 -2.452 1.00 0.00 H new ATOM 0 HD1 PHE S 27 -0.381 -14.010 -3.995 1.00 0.00 H new ATOM 0 HD2 PHE S 27 3.874 -14.391 -3.935 1.00 0.00 H new ATOM 0 HE1 PHE S 27 -0.487 -15.491 -5.964 1.00 0.00 H new ATOM 0 HE2 PHE S 27 3.771 -15.857 -5.913 1.00 0.00 H new ATOM 0 HZ PHE S 27 1.593 -16.395 -6.941 1.00 0.00 H new ATOM 418 N LYS S 28 2.271 -14.258 0.686 1.00 0.00 N ATOM 419 CA LYS S 28 2.776 -15.209 1.673 1.00 0.00 C ATOM 420 C LYS S 28 1.944 -16.504 1.750 1.00 0.00 C ATOM 421 O LYS S 28 2.469 -17.536 2.131 1.00 0.00 O ATOM 422 CB LYS S 28 2.851 -14.541 3.056 1.00 0.00 C ATOM 423 CG LYS S 28 4.106 -13.671 3.218 1.00 0.00 C ATOM 424 CD LYS S 28 3.986 -12.673 4.378 1.00 0.00 C ATOM 425 CE LYS S 28 3.898 -13.351 5.750 1.00 0.00 C ATOM 426 NZ LYS S 28 4.475 -12.532 6.816 1.00 0.00 N ATOM 0 H LYS S 28 2.138 -13.316 1.054 1.00 0.00 H new ATOM 0 HA LYS S 28 3.774 -15.501 1.347 1.00 0.00 H new ATOM 0 HB2 LYS S 28 1.964 -13.926 3.208 1.00 0.00 H new ATOM 0 HB3 LYS S 28 2.843 -15.310 3.829 1.00 0.00 H new ATOM 0 HG2 LYS S 28 4.970 -14.314 3.385 1.00 0.00 H new ATOM 0 HG3 LYS S 28 4.288 -13.126 2.292 1.00 0.00 H new ATOM 0 HD2 LYS S 28 4.847 -12.005 4.365 1.00 0.00 H new ATOM 0 HD3 LYS S 28 3.101 -12.055 4.227 1.00 0.00 H new ATOM 0 HE2 LYS S 28 2.854 -13.561 5.982 1.00 0.00 H new ATOM 0 HE3 LYS S 28 4.415 -14.310 5.712 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 4.391 -13.034 7.723 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 5.479 -12.352 6.611 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 3.966 -11.627 6.873 1.00 0.00 H new ATOM 440 N GLU S 29 0.655 -16.461 1.352 1.00 0.00 N ATOM 441 CA GLU S 29 -0.048 -17.753 1.277 1.00 0.00 C ATOM 442 C GLU S 29 0.605 -18.698 0.239 1.00 0.00 C ATOM 443 O GLU S 29 0.637 -19.910 0.394 1.00 0.00 O ATOM 444 CB GLU S 29 -1.548 -17.546 0.985 1.00 0.00 C ATOM 445 CG GLU S 29 -2.451 -18.024 2.134 1.00 0.00 C ATOM 446 CD GLU S 29 -2.243 -17.183 3.399 1.00 0.00 C ATOM 447 OE1 GLU S 29 -2.757 -16.127 3.601 1.00 0.00 O ATOM 448 OE2 GLU S 29 -1.411 -17.781 4.272 1.00 0.00 O ATOM 0 H GLU S 29 0.122 -15.629 1.099 1.00 0.00 H new ATOM 0 HA GLU S 29 0.041 -18.236 2.250 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -1.734 -16.488 0.799 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -1.813 -18.082 0.074 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -3.495 -17.967 1.826 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -2.240 -19.071 2.353 1.00 0.00 H new ATOM 456 N ARG S 30 1.143 -18.059 -0.812 1.00 0.00 N ATOM 457 CA ARG S 30 1.813 -18.769 -1.890 1.00 0.00 C ATOM 458 C ARG S 30 3.319 -18.955 -1.596 1.00 0.00 C ATOM 459 O ARG S 30 4.089 -19.232 -2.502 1.00 0.00 O ATOM 460 CB ARG S 30 1.620 -17.972 -3.192 1.00 0.00 C ATOM 461 CG ARG S 30 1.842 -18.797 -4.475 1.00 0.00 C ATOM 462 CD ARG S 30 0.525 -19.128 -5.196 1.00 0.00 C ATOM 463 NE ARG S 30 0.766 -19.649 -6.539 1.00 0.00 N ATOM 464 CZ ARG S 30 1.228 -20.897 -6.777 1.00 0.00 C ATOM 465 NH1 ARG S 30 1.487 -21.715 -5.762 1.00 0.00 N ATOM 466 NH2 ARG S 30 1.419 -21.298 -8.032 1.00 0.00 N ATOM 0 H ARG S 30 1.122 -17.046 -0.929 1.00 0.00 H new ATOM 0 HA ARG S 30 1.377 -19.763 -1.986 1.00 0.00 H new ATOM 0 HB2 ARG S 30 0.610 -17.561 -3.207 1.00 0.00 H new ATOM 0 HB3 ARG S 30 2.308 -17.127 -3.193 1.00 0.00 H new ATOM 0 HG2 ARG S 30 2.494 -18.243 -5.151 1.00 0.00 H new ATOM 0 HG3 ARG S 30 2.358 -19.724 -4.223 1.00 0.00 H new ATOM 0 HD2 ARG S 30 -0.035 -19.861 -4.615 1.00 0.00 H new ATOM 0 HD3 ARG S 30 -0.092 -18.232 -5.258 1.00 0.00 H new ATOM 0 HE ARG S 30 0.576 -19.042 -7.336 1.00 0.00 H new ATOM 0 HH11 ARG S 30 1.337 -21.401 -4.803 1.00 0.00 H new ATOM 0 HH12 ARG S 30 1.836 -22.657 -5.942 1.00 0.00 H new ATOM 0 HH21 ARG S 30 1.217 -20.665 -8.806 1.00 0.00 H new ATOM 0 HH22 ARG S 30 1.767 -22.238 -8.220 1.00 0.00 H new ATOM 480 N TYR S 31 3.703 -18.826 -0.304 1.00 0.00 N ATOM 481 CA TYR S 31 5.108 -18.962 0.108 1.00 0.00 C ATOM 482 C TYR S 31 5.722 -20.361 -0.117 1.00 0.00 C ATOM 483 O TYR S 31 6.911 -20.575 0.081 1.00 0.00 O ATOM 484 CB TYR S 31 5.291 -18.550 1.580 1.00 0.00 C ATOM 485 CG TYR S 31 4.885 -19.630 2.562 1.00 0.00 C ATOM 486 CD1 TYR S 31 3.617 -20.208 2.540 1.00 0.00 C ATOM 487 CD2 TYR S 31 5.805 -20.085 3.503 1.00 0.00 C ATOM 488 CE1 TYR S 31 3.277 -21.222 3.423 1.00 0.00 C ATOM 489 CE2 TYR S 31 5.467 -21.097 4.391 1.00 0.00 C ATOM 490 CZ TYR S 31 4.206 -21.666 4.352 1.00 0.00 C ATOM 491 OH TYR S 31 3.877 -22.668 5.237 1.00 0.00 O ATOM 0 H TYR S 31 3.059 -18.629 0.462 1.00 0.00 H new ATOM 0 HA TYR S 31 5.653 -18.285 -0.550 1.00 0.00 H new ATOM 0 HB2 TYR S 31 6.336 -18.289 1.749 1.00 0.00 H new ATOM 0 HB3 TYR S 31 4.703 -17.653 1.774 1.00 0.00 H new ATOM 0 HD1 TYR S 31 2.887 -19.861 1.824 1.00 0.00 H new ATOM 0 HD2 TYR S 31 6.791 -19.646 3.542 1.00 0.00 H new ATOM 0 HE1 TYR S 31 2.292 -21.664 3.387 1.00 0.00 H new ATOM 0 HE2 TYR S 31 6.191 -21.442 5.115 1.00 0.00 H new ATOM 0 HH TYR S 31 4.644 -22.857 5.817 1.00 0.00 H new ATOM 501 N ASN S 32 4.859 -21.289 -0.568 1.00 0.00 N ATOM 502 CA ASN S 32 5.337 -22.568 -1.092 1.00 0.00 C ATOM 503 C ASN S 32 6.222 -22.364 -2.350 1.00 0.00 C ATOM 504 O ASN S 32 6.990 -23.232 -2.742 1.00 0.00 O ATOM 505 CB ASN S 32 4.116 -23.454 -1.421 1.00 0.00 C ATOM 506 CG ASN S 32 3.976 -24.603 -0.415 1.00 0.00 C ATOM 507 OD1 ASN S 32 3.875 -24.395 0.783 1.00 0.00 O ATOM 508 ND2 ASN S 32 3.966 -25.823 -0.965 1.00 0.00 N ATOM 0 H ASN S 32 3.845 -21.175 -0.578 1.00 0.00 H new ATOM 0 HA ASN S 32 5.956 -23.057 -0.339 1.00 0.00 H new ATOM 0 HB2 ASN S 32 3.210 -22.847 -1.412 1.00 0.00 H new ATOM 0 HB3 ASN S 32 4.218 -23.859 -2.428 1.00 0.00 H new ATOM 0 HD21 ASN S 32 3.870 -26.648 -0.373 1.00 0.00 H new ATOM 0 HD22 ASN S 32 4.055 -25.928 -1.976 1.00 0.00 H new ATOM 515 N MET S 33 6.049 -21.170 -2.944 1.00 0.00 N ATOM 516 CA MET S 33 6.889 -20.611 -3.991 1.00 0.00 C ATOM 517 C MET S 33 7.601 -19.393 -3.367 1.00 0.00 C ATOM 518 O MET S 33 7.199 -18.908 -2.318 1.00 0.00 O ATOM 519 CB MET S 33 5.977 -20.176 -5.154 1.00 0.00 C ATOM 520 CG MET S 33 5.836 -21.243 -6.246 1.00 0.00 C ATOM 521 SD MET S 33 6.982 -20.932 -7.607 1.00 0.00 S ATOM 522 CE MET S 33 8.109 -22.320 -7.400 1.00 0.00 C ATOM 0 H MET S 33 5.282 -20.549 -2.688 1.00 0.00 H new ATOM 0 HA MET S 33 7.621 -21.322 -4.373 1.00 0.00 H new ATOM 0 HB2 MET S 33 4.989 -19.935 -4.761 1.00 0.00 H new ATOM 0 HB3 MET S 33 6.375 -19.263 -5.597 1.00 0.00 H new ATOM 0 HG2 MET S 33 6.028 -22.229 -5.823 1.00 0.00 H new ATOM 0 HG3 MET S 33 4.813 -21.251 -6.622 1.00 0.00 H new ATOM 0 HE1 MET S 33 9.023 -22.133 -7.963 1.00 0.00 H new ATOM 0 HE2 MET S 33 8.351 -22.438 -6.344 1.00 0.00 H new ATOM 0 HE3 MET S 33 7.636 -23.231 -7.768 1.00 0.00 H new ATOM 532 N PRO S 34 8.680 -18.900 -4.032 1.00 0.00 N ATOM 533 CA PRO S 34 9.460 -17.806 -3.458 1.00 0.00 C ATOM 534 C PRO S 34 8.646 -16.501 -3.299 1.00 0.00 C ATOM 535 O PRO S 34 8.304 -15.844 -4.273 1.00 0.00 O ATOM 536 CB PRO S 34 10.627 -17.609 -4.449 1.00 0.00 C ATOM 537 CG PRO S 34 10.629 -18.849 -5.351 1.00 0.00 C ATOM 538 CD PRO S 34 9.198 -19.381 -5.311 1.00 0.00 C ATOM 0 HA PRO S 34 9.790 -18.048 -2.448 1.00 0.00 H new ATOM 0 HB2 PRO S 34 10.492 -16.700 -5.035 1.00 0.00 H new ATOM 0 HB3 PRO S 34 11.575 -17.509 -3.921 1.00 0.00 H new ATOM 0 HG2 PRO S 34 10.925 -18.594 -6.369 1.00 0.00 H new ATOM 0 HG3 PRO S 34 11.336 -19.596 -4.991 1.00 0.00 H new ATOM 0 HD2 PRO S 34 8.609 -19.005 -6.147 1.00 0.00 H new ATOM 0 HD3 PRO S 34 9.175 -20.469 -5.368 1.00 0.00 H new ATOM 546 N VAL S 35 8.408 -16.141 -2.022 1.00 0.00 N ATOM 547 CA VAL S 35 7.861 -14.826 -1.703 1.00 0.00 C ATOM 548 C VAL S 35 8.550 -14.341 -0.416 1.00 0.00 C ATOM 549 O VAL S 35 8.368 -14.879 0.669 1.00 0.00 O ATOM 550 CB VAL S 35 6.321 -14.881 -1.589 1.00 0.00 C ATOM 551 CG1 VAL S 35 5.834 -15.619 -0.337 1.00 0.00 C ATOM 552 CG2 VAL S 35 5.695 -13.481 -1.659 1.00 0.00 C ATOM 0 H VAL S 35 8.585 -16.737 -1.214 1.00 0.00 H new ATOM 0 HA VAL S 35 8.061 -14.110 -2.500 1.00 0.00 H new ATOM 0 HB VAL S 35 5.986 -15.457 -2.451 1.00 0.00 H new ATOM 0 HG11 VAL S 35 4.744 -15.622 -0.317 1.00 0.00 H new ATOM 0 HG12 VAL S 35 6.199 -16.646 -0.355 1.00 0.00 H new ATOM 0 HG13 VAL S 35 6.212 -15.115 0.553 1.00 0.00 H new ATOM 0 HG21 VAL S 35 4.611 -13.562 -1.575 1.00 0.00 H new ATOM 0 HG22 VAL S 35 6.077 -12.870 -0.841 1.00 0.00 H new ATOM 0 HG23 VAL S 35 5.951 -13.015 -2.610 1.00 0.00 H new ATOM 562 N ILE S 36 9.382 -13.309 -0.609 1.00 0.00 N ATOM 563 CA ILE S 36 10.146 -12.762 0.501 1.00 0.00 C ATOM 564 C ILE S 36 9.351 -11.591 1.111 1.00 0.00 C ATOM 565 O ILE S 36 9.208 -10.523 0.532 1.00 0.00 O ATOM 566 CB ILE S 36 11.552 -12.399 -0.021 1.00 0.00 C ATOM 567 CG1 ILE S 36 12.472 -13.631 -0.012 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.202 -11.248 0.747 1.00 0.00 C ATOM 569 CD1 ILE S 36 13.598 -13.534 -1.045 1.00 0.00 C ATOM 0 H ILE S 36 9.536 -12.849 -1.506 1.00 0.00 H new ATOM 0 HA ILE S 36 10.296 -13.474 1.313 1.00 0.00 H new ATOM 0 HB ILE S 36 11.416 -12.055 -1.046 1.00 0.00 H new ATOM 0 HG12 ILE S 36 12.905 -13.749 0.981 1.00 0.00 H new ATOM 0 HG13 ILE S 36 11.879 -14.524 -0.210 1.00 0.00 H new ATOM 0 HG21 ILE S 36 13.188 -11.043 0.330 1.00 0.00 H new ATOM 0 HG22 ILE S 36 11.580 -10.357 0.662 1.00 0.00 H new ATOM 0 HG23 ILE S 36 12.302 -11.522 1.797 1.00 0.00 H new ATOM 0 HD11 ILE S 36 14.216 -14.430 -0.994 1.00 0.00 H new ATOM 0 HD12 ILE S 36 13.169 -13.445 -2.043 1.00 0.00 H new ATOM 0 HD13 ILE S 36 14.211 -12.658 -0.834 1.00 0.00 H new ATOM 581 N ALA S 37 8.882 -11.870 2.343 1.00 0.00 N ATOM 582 CA ALA S 37 8.104 -10.893 3.098 1.00 0.00 C ATOM 583 C ALA S 37 8.949 -9.698 3.584 1.00 0.00 C ATOM 584 O ALA S 37 8.417 -8.656 3.950 1.00 0.00 O ATOM 585 CB ALA S 37 7.477 -11.598 4.304 1.00 0.00 C ATOM 0 H ALA S 37 9.031 -12.757 2.825 1.00 0.00 H new ATOM 0 HA ALA S 37 7.341 -10.490 2.433 1.00 0.00 H new ATOM 0 HB1 ALA S 37 6.891 -10.882 4.880 1.00 0.00 H new ATOM 0 HB2 ALA S 37 6.828 -12.403 3.958 1.00 0.00 H new ATOM 0 HB3 ALA S 37 8.265 -12.012 4.933 1.00 0.00 H new ATOM 591 N GLU S 38 10.282 -9.897 3.585 1.00 0.00 N ATOM 592 CA GLU S 38 11.164 -8.834 4.065 1.00 0.00 C ATOM 593 C GLU S 38 11.304 -7.734 2.993 1.00 0.00 C ATOM 594 O GLU S 38 11.061 -6.561 3.235 1.00 0.00 O ATOM 595 CB GLU S 38 12.499 -9.436 4.571 1.00 0.00 C ATOM 596 CG GLU S 38 13.775 -9.095 3.774 1.00 0.00 C ATOM 597 CD GLU S 38 15.011 -9.719 4.426 1.00 0.00 C ATOM 598 OE1 GLU S 38 15.636 -10.615 3.956 1.00 0.00 O ATOM 599 OE2 GLU S 38 15.309 -9.130 5.599 1.00 0.00 O ATOM 0 H GLU S 38 10.749 -10.748 3.272 1.00 0.00 H new ATOM 0 HA GLU S 38 10.730 -8.334 4.931 1.00 0.00 H new ATOM 0 HB2 GLU S 38 12.647 -9.111 5.601 1.00 0.00 H new ATOM 0 HB3 GLU S 38 12.394 -10.521 4.592 1.00 0.00 H new ATOM 0 HG2 GLU S 38 13.677 -9.458 2.751 1.00 0.00 H new ATOM 0 HG3 GLU S 38 13.895 -8.013 3.719 1.00 0.00 H new ATOM 607 N ALA S 39 11.714 -8.194 1.797 1.00 0.00 N ATOM 608 CA ALA S 39 12.114 -7.311 0.701 1.00 0.00 C ATOM 609 C ALA S 39 11.020 -6.295 0.369 1.00 0.00 C ATOM 610 O ALA S 39 11.262 -5.105 0.277 1.00 0.00 O ATOM 611 CB ALA S 39 12.476 -8.114 -0.554 1.00 0.00 C ATOM 0 H ALA S 39 11.775 -9.186 1.570 1.00 0.00 H new ATOM 0 HA ALA S 39 12.997 -6.768 1.037 1.00 0.00 H new ATOM 0 HB1 ALA S 39 12.769 -7.431 -1.351 1.00 0.00 H new ATOM 0 HB2 ALA S 39 13.304 -8.786 -0.330 1.00 0.00 H new ATOM 0 HB3 ALA S 39 11.612 -8.697 -0.875 1.00 0.00 H new ATOM 617 N VAL S 40 9.798 -6.838 0.247 1.00 0.00 N ATOM 618 CA VAL S 40 8.614 -6.004 0.057 1.00 0.00 C ATOM 619 C VAL S 40 8.535 -4.859 1.098 1.00 0.00 C ATOM 620 O VAL S 40 8.276 -3.708 0.765 1.00 0.00 O ATOM 621 CB VAL S 40 7.364 -6.907 0.083 1.00 0.00 C ATOM 622 CG1 VAL S 40 7.235 -7.724 -1.210 1.00 0.00 C ATOM 623 CG2 VAL S 40 7.346 -7.853 1.297 1.00 0.00 C ATOM 0 H VAL S 40 9.611 -7.840 0.277 1.00 0.00 H new ATOM 0 HA VAL S 40 8.674 -5.510 -0.913 1.00 0.00 H new ATOM 0 HB VAL S 40 6.509 -6.236 0.167 1.00 0.00 H new ATOM 0 HG11 VAL S 40 6.344 -8.349 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL S 40 7.155 -7.048 -2.061 1.00 0.00 H new ATOM 0 HG13 VAL S 40 8.115 -8.356 -1.330 1.00 0.00 H new ATOM 0 HG21 VAL S 40 6.445 -8.466 1.267 1.00 0.00 H new ATOM 0 HG22 VAL S 40 8.225 -8.497 1.269 1.00 0.00 H new ATOM 0 HG23 VAL S 40 7.355 -7.266 2.216 1.00 0.00 H new ATOM 633 N GLU S 41 8.800 -5.228 2.367 1.00 0.00 N ATOM 634 CA GLU S 41 8.775 -4.236 3.438 1.00 0.00 C ATOM 635 C GLU S 41 10.001 -3.307 3.384 1.00 0.00 C ATOM 636 O GLU S 41 9.953 -2.182 3.850 1.00 0.00 O ATOM 637 CB GLU S 41 8.642 -4.921 4.808 1.00 0.00 C ATOM 638 CG GLU S 41 8.500 -3.945 5.998 1.00 0.00 C ATOM 639 CD GLU S 41 7.355 -2.931 5.836 1.00 0.00 C ATOM 640 OE1 GLU S 41 7.431 -1.778 6.126 1.00 0.00 O ATOM 641 OE2 GLU S 41 6.240 -3.502 5.336 1.00 0.00 O ATOM 0 H GLU S 41 9.026 -6.178 2.661 1.00 0.00 H new ATOM 0 HA GLU S 41 7.897 -3.607 3.290 1.00 0.00 H new ATOM 0 HB2 GLU S 41 7.774 -5.580 4.789 1.00 0.00 H new ATOM 0 HB3 GLU S 41 9.516 -5.551 4.972 1.00 0.00 H new ATOM 0 HG2 GLU S 41 8.338 -4.520 6.910 1.00 0.00 H new ATOM 0 HG3 GLU S 41 9.437 -3.403 6.125 1.00 0.00 H new ATOM 649 N ARG S 42 11.095 -3.822 2.803 1.00 0.00 N ATOM 650 CA ARG S 42 12.321 -3.038 2.684 1.00 0.00 C ATOM 651 C ARG S 42 12.289 -2.088 1.472 1.00 0.00 C ATOM 652 O ARG S 42 13.016 -1.106 1.425 1.00 0.00 O ATOM 653 CB ARG S 42 13.522 -3.991 2.590 1.00 0.00 C ATOM 654 CG ARG S 42 13.806 -4.756 3.897 1.00 0.00 C ATOM 655 CD ARG S 42 14.061 -3.836 5.098 1.00 0.00 C ATOM 656 NE ARG S 42 15.021 -2.801 4.720 1.00 0.00 N ATOM 657 CZ ARG S 42 15.026 -1.546 5.225 1.00 0.00 C ATOM 658 NH1 ARG S 42 14.187 -1.209 6.200 1.00 0.00 N ATOM 659 NH2 ARG S 42 15.877 -0.650 4.732 1.00 0.00 N ATOM 0 H ARG S 42 11.151 -4.764 2.415 1.00 0.00 H new ATOM 0 HA ARG S 42 12.412 -2.412 3.572 1.00 0.00 H new ATOM 0 HB2 ARG S 42 13.343 -4.709 1.790 1.00 0.00 H new ATOM 0 HB3 ARG S 42 14.408 -3.419 2.313 1.00 0.00 H new ATOM 0 HG2 ARG S 42 12.960 -5.406 4.120 1.00 0.00 H new ATOM 0 HG3 ARG S 42 14.673 -5.400 3.751 1.00 0.00 H new ATOM 0 HD2 ARG S 42 13.127 -3.379 5.425 1.00 0.00 H new ATOM 0 HD3 ARG S 42 14.445 -4.414 5.938 1.00 0.00 H new ATOM 0 HE ARG S 42 15.734 -3.040 4.031 1.00 0.00 H new ATOM 0 HH11 ARG S 42 13.534 -1.899 6.572 1.00 0.00 H new ATOM 0 HH12 ARG S 42 14.196 -0.261 6.576 1.00 0.00 H new ATOM 0 HH21 ARG S 42 16.516 -0.913 3.982 1.00 0.00 H new ATOM 0 HH22 ARG S 42 15.890 0.299 5.104 1.00 0.00 H new ATOM 673 N GLU S 43 11.408 -2.427 0.514 1.00 0.00 N ATOM 674 CA GLU S 43 11.273 -1.671 -0.727 1.00 0.00 C ATOM 675 C GLU S 43 10.369 -0.441 -0.552 1.00 0.00 C ATOM 676 O GLU S 43 10.147 0.322 -1.483 1.00 0.00 O ATOM 677 CB GLU S 43 10.715 -2.615 -1.811 1.00 0.00 C ATOM 678 CG GLU S 43 11.806 -3.517 -2.412 1.00 0.00 C ATOM 679 CD GLU S 43 12.734 -2.701 -3.322 1.00 0.00 C ATOM 680 OE1 GLU S 43 12.385 -1.772 -3.981 1.00 0.00 O ATOM 681 OE2 GLU S 43 14.007 -3.131 -3.268 1.00 0.00 O ATOM 0 H GLU S 43 10.779 -3.227 0.584 1.00 0.00 H new ATOM 0 HA GLU S 43 12.252 -1.295 -1.025 1.00 0.00 H new ATOM 0 HB2 GLU S 43 9.929 -3.236 -1.381 1.00 0.00 H new ATOM 0 HB3 GLU S 43 10.256 -2.024 -2.604 1.00 0.00 H new ATOM 0 HG2 GLU S 43 12.385 -3.980 -1.613 1.00 0.00 H new ATOM 0 HG3 GLU S 43 11.346 -4.325 -2.981 1.00 0.00 H new ATOM 689 N GLN S 44 9.856 -0.280 0.678 1.00 0.00 N ATOM 690 CA GLN S 44 9.006 0.863 0.953 1.00 0.00 C ATOM 691 C GLN S 44 9.903 2.045 1.383 1.00 0.00 C ATOM 692 O GLN S 44 10.786 1.884 2.215 1.00 0.00 O ATOM 693 CB GLN S 44 8.003 0.438 2.034 1.00 0.00 C ATOM 694 CG GLN S 44 8.572 0.353 3.471 1.00 0.00 C ATOM 695 CD GLN S 44 8.556 1.670 4.246 1.00 0.00 C ATOM 696 OE1 GLN S 44 9.405 1.919 5.085 1.00 0.00 O ATOM 697 NE2 GLN S 44 7.609 2.536 3.868 1.00 0.00 N ATOM 0 H GLN S 44 10.014 -0.909 1.466 1.00 0.00 H new ATOM 0 HA GLN S 44 8.442 1.193 0.081 1.00 0.00 H new ATOM 0 HB2 GLN S 44 7.172 1.143 2.032 1.00 0.00 H new ATOM 0 HB3 GLN S 44 7.595 -0.536 1.765 1.00 0.00 H new ATOM 0 HG2 GLN S 44 8.000 -0.388 4.030 1.00 0.00 H new ATOM 0 HG3 GLN S 44 9.599 -0.009 3.419 1.00 0.00 H new ATOM 0 HE21 GLN S 44 6.926 2.268 3.160 1.00 0.00 H new ATOM 0 HE22 GLN S 44 7.570 3.465 4.288 1.00 0.00 H new ATOM 706 N PRO S 45 9.662 3.258 0.824 1.00 0.00 N ATOM 707 CA PRO S 45 10.317 4.448 1.355 1.00 0.00 C ATOM 708 C PRO S 45 9.961 4.683 2.841 1.00 0.00 C ATOM 709 O PRO S 45 8.804 4.868 3.192 1.00 0.00 O ATOM 710 CB PRO S 45 9.798 5.597 0.469 1.00 0.00 C ATOM 711 CG PRO S 45 9.235 4.917 -0.786 1.00 0.00 C ATOM 712 CD PRO S 45 8.806 3.522 -0.330 1.00 0.00 C ATOM 0 HA PRO S 45 11.403 4.361 1.331 1.00 0.00 H new ATOM 0 HB2 PRO S 45 9.029 6.173 0.983 1.00 0.00 H new ATOM 0 HB3 PRO S 45 10.599 6.291 0.215 1.00 0.00 H new ATOM 0 HG2 PRO S 45 8.391 5.475 -1.191 1.00 0.00 H new ATOM 0 HG3 PRO S 45 9.987 4.860 -1.573 1.00 0.00 H new ATOM 0 HD2 PRO S 45 7.750 3.496 -0.060 1.00 0.00 H new ATOM 0 HD3 PRO S 45 8.953 2.781 -1.116 1.00 0.00 H new ATOM 720 N GLU S 46 11.018 4.725 3.685 1.00 0.00 N ATOM 721 CA GLU S 46 10.824 4.912 5.133 1.00 0.00 C ATOM 722 C GLU S 46 9.921 6.123 5.467 1.00 0.00 C ATOM 723 O GLU S 46 9.198 6.159 6.451 1.00 0.00 O ATOM 724 CB GLU S 46 12.186 4.997 5.843 1.00 0.00 C ATOM 725 CG GLU S 46 13.066 6.187 5.419 1.00 0.00 C ATOM 726 CD GLU S 46 14.429 6.102 6.118 1.00 0.00 C ATOM 727 OE1 GLU S 46 14.595 5.679 7.219 1.00 0.00 O ATOM 728 OE2 GLU S 46 15.429 6.534 5.327 1.00 0.00 O ATOM 0 H GLU S 46 11.991 4.634 3.393 1.00 0.00 H new ATOM 0 HA GLU S 46 10.291 4.038 5.509 1.00 0.00 H new ATOM 0 HB2 GLU S 46 12.016 5.055 6.918 1.00 0.00 H new ATOM 0 HB3 GLU S 46 12.735 4.074 5.656 1.00 0.00 H new ATOM 0 HG2 GLU S 46 13.201 6.184 4.337 1.00 0.00 H new ATOM 0 HG3 GLU S 46 12.573 7.125 5.676 1.00 0.00 H new ATOM 736 N HIS S 47 9.990 7.083 4.532 1.00 0.00 N ATOM 737 CA HIS S 47 9.234 8.327 4.547 1.00 0.00 C ATOM 738 C HIS S 47 7.702 8.140 4.688 1.00 0.00 C ATOM 739 O HIS S 47 7.000 9.097 4.984 1.00 0.00 O ATOM 740 CB HIS S 47 9.551 9.100 3.251 1.00 0.00 C ATOM 741 CG HIS S 47 11.036 9.031 2.951 1.00 0.00 C ATOM 742 ND1 HIS S 47 11.592 8.098 2.141 1.00 0.00 N ATOM 743 CD2 HIS S 47 12.063 9.863 3.431 1.00 0.00 C ATOM 744 CE1 HIS S 47 12.916 8.347 2.138 1.00 0.00 C ATOM 745 NE2 HIS S 47 13.227 9.408 2.906 1.00 0.00 N ATOM 0 H HIS S 47 10.599 7.003 3.718 1.00 0.00 H new ATOM 0 HA HIS S 47 9.542 8.880 5.434 1.00 0.00 H new ATOM 0 HB2 HIS S 47 8.985 8.679 2.420 1.00 0.00 H new ATOM 0 HB3 HIS S 47 9.241 10.140 3.354 1.00 0.00 H new ATOM 0 HD2 HIS S 47 11.946 10.707 4.094 1.00 0.00 H new ATOM 0 HE1 HIS S 47 13.640 7.766 1.586 1.00 0.00 H new ATOM 0 HE2 HIS S 47 14.158 9.795 3.062 1.00 0.00 H new ATOM 754 N LEU S 48 7.209 6.904 4.448 1.00 0.00 N ATOM 755 CA LEU S 48 5.763 6.671 4.487 1.00 0.00 C ATOM 756 C LEU S 48 5.408 5.260 4.998 1.00 0.00 C ATOM 757 O LEU S 48 4.505 4.602 4.495 1.00 0.00 O ATOM 758 CB LEU S 48 5.152 6.940 3.099 1.00 0.00 C ATOM 759 CG LEU S 48 5.811 6.160 1.937 1.00 0.00 C ATOM 760 CD1 LEU S 48 4.820 5.220 1.239 1.00 0.00 C ATOM 761 CD2 LEU S 48 6.437 7.119 0.919 1.00 0.00 C ATOM 0 H LEU S 48 7.775 6.083 4.233 1.00 0.00 H new ATOM 0 HA LEU S 48 5.331 7.369 5.204 1.00 0.00 H new ATOM 0 HB2 LEU S 48 4.091 6.690 3.130 1.00 0.00 H new ATOM 0 HB3 LEU S 48 5.222 8.007 2.887 1.00 0.00 H new ATOM 0 HG LEU S 48 6.599 5.546 2.374 1.00 0.00 H new ATOM 0 HD11 LEU S 48 5.326 4.693 0.430 1.00 0.00 H new ATOM 0 HD12 LEU S 48 4.436 4.497 1.959 1.00 0.00 H new ATOM 0 HD13 LEU S 48 3.993 5.801 0.832 1.00 0.00 H new ATOM 0 HD21 LEU S 48 6.894 6.546 0.112 1.00 0.00 H new ATOM 0 HD22 LEU S 48 5.665 7.770 0.510 1.00 0.00 H new ATOM 0 HD23 LEU S 48 7.199 7.724 1.410 1.00 0.00 H new ATOM 773 N ARG S 49 6.124 4.838 6.059 1.00 0.00 N ATOM 774 CA ARG S 49 5.845 3.516 6.642 1.00 0.00 C ATOM 775 C ARG S 49 4.353 3.323 7.008 1.00 0.00 C ATOM 776 O ARG S 49 3.747 2.284 6.766 1.00 0.00 O ATOM 777 CB ARG S 49 6.745 3.278 7.865 1.00 0.00 C ATOM 778 CG ARG S 49 8.239 3.460 7.541 1.00 0.00 C ATOM 779 CD ARG S 49 9.098 2.266 7.961 1.00 0.00 C ATOM 780 NE ARG S 49 9.165 2.195 9.417 1.00 0.00 N ATOM 781 CZ ARG S 49 9.357 1.045 10.101 1.00 0.00 C ATOM 782 NH1 ARG S 49 9.443 -0.116 9.455 1.00 0.00 N ATOM 783 NH2 ARG S 49 9.461 1.087 11.427 1.00 0.00 N ATOM 0 H ARG S 49 6.868 5.368 6.512 1.00 0.00 H new ATOM 0 HA ARG S 49 6.071 2.772 5.878 1.00 0.00 H new ATOM 0 HB2 ARG S 49 6.462 3.968 8.660 1.00 0.00 H new ATOM 0 HB3 ARG S 49 6.579 2.270 8.244 1.00 0.00 H new ATOM 0 HG2 ARG S 49 8.354 3.623 6.469 1.00 0.00 H new ATOM 0 HG3 ARG S 49 8.606 4.357 8.041 1.00 0.00 H new ATOM 0 HD2 ARG S 49 8.676 1.344 7.562 1.00 0.00 H new ATOM 0 HD3 ARG S 49 10.101 2.364 7.546 1.00 0.00 H new ATOM 0 HE ARG S 49 9.061 3.060 9.947 1.00 0.00 H new ATOM 0 HH11 ARG S 49 9.364 -0.141 8.438 1.00 0.00 H new ATOM 0 HH12 ARG S 49 9.588 -0.980 9.977 1.00 0.00 H new ATOM 0 HH21 ARG S 49 9.396 1.980 11.916 1.00 0.00 H new ATOM 0 HH22 ARG S 49 9.606 0.226 11.955 1.00 0.00 H new ATOM 797 N SER S 50 3.798 4.412 7.574 1.00 0.00 N ATOM 798 CA SER S 50 2.403 4.381 8.009 1.00 0.00 C ATOM 799 C SER S 50 1.432 4.077 6.849 1.00 0.00 C ATOM 800 O SER S 50 0.408 3.428 7.021 1.00 0.00 O ATOM 801 CB SER S 50 2.031 5.716 8.667 1.00 0.00 C ATOM 802 OG SER S 50 2.894 6.021 9.749 1.00 0.00 O ATOM 0 H SER S 50 4.283 5.295 7.734 1.00 0.00 H new ATOM 0 HA SER S 50 2.307 3.571 8.732 1.00 0.00 H new ATOM 0 HB2 SER S 50 2.079 6.514 7.926 1.00 0.00 H new ATOM 0 HB3 SER S 50 1.002 5.673 9.023 1.00 0.00 H new ATOM 0 HG SER S 50 2.631 6.878 10.145 1.00 0.00 H new ATOM 808 N TRP S 51 1.812 4.570 5.652 1.00 0.00 N ATOM 809 CA TRP S 51 0.962 4.333 4.490 1.00 0.00 C ATOM 810 C TRP S 51 0.863 2.822 4.209 1.00 0.00 C ATOM 811 O TRP S 51 -0.199 2.273 3.933 1.00 0.00 O ATOM 812 CB TRP S 51 1.530 5.100 3.284 1.00 0.00 C ATOM 813 CG TRP S 51 0.790 4.709 2.025 1.00 0.00 C ATOM 814 CD1 TRP S 51 1.322 3.976 0.962 1.00 0.00 C ATOM 815 CD2 TRP S 51 -0.574 5.017 1.675 1.00 0.00 C ATOM 816 NE1 TRP S 51 0.370 3.801 0.017 1.00 0.00 N ATOM 817 CE2 TRP S 51 -0.825 4.388 0.419 1.00 0.00 C ATOM 818 CE3 TRP S 51 -1.585 5.671 2.331 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -2.046 4.523 -0.189 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -2.833 5.797 1.719 1.00 0.00 C ATOM 821 CH2 TRP S 51 -3.071 5.201 0.473 1.00 0.00 C ATOM 0 H TRP S 51 2.661 5.108 5.477 1.00 0.00 H new ATOM 0 HA TRP S 51 -0.047 4.697 4.684 1.00 0.00 H new ATOM 0 HB2 TRP S 51 1.439 6.173 3.450 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.592 4.883 3.173 1.00 0.00 H new ATOM 0 HD1 TRP S 51 2.335 3.607 0.904 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.509 3.308 -0.865 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -1.417 6.086 3.314 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -2.214 4.108 -1.172 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -3.618 6.356 2.207 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -4.051 5.267 0.023 1.00 0.00 H new ATOM 832 N PHE S 52 2.051 2.192 4.321 1.00 0.00 N ATOM 833 CA PHE S 52 2.136 0.771 4.018 1.00 0.00 C ATOM 834 C PHE S 52 1.176 -0.028 4.912 1.00 0.00 C ATOM 835 O PHE S 52 0.424 -0.872 4.447 1.00 0.00 O ATOM 836 CB PHE S 52 3.583 0.274 4.191 1.00 0.00 C ATOM 837 CG PHE S 52 3.934 -0.932 3.350 1.00 0.00 C ATOM 838 CD1 PHE S 52 2.980 -1.760 2.759 1.00 0.00 C ATOM 839 CD2 PHE S 52 5.272 -1.217 3.120 1.00 0.00 C ATOM 840 CE1 PHE S 52 3.363 -2.820 1.956 1.00 0.00 C ATOM 841 CE2 PHE S 52 5.653 -2.271 2.301 1.00 0.00 C ATOM 842 CZ PHE S 52 4.697 -3.083 1.719 1.00 0.00 C ATOM 0 H PHE S 52 2.925 2.633 4.608 1.00 0.00 H new ATOM 0 HA PHE S 52 1.841 0.618 2.980 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.266 1.087 3.942 1.00 0.00 H new ATOM 0 HB3 PHE S 52 3.747 0.030 5.241 1.00 0.00 H new ATOM 0 HD1 PHE S 52 1.930 -1.572 2.930 1.00 0.00 H new ATOM 0 HD2 PHE S 52 6.031 -0.607 3.587 1.00 0.00 H new ATOM 0 HE1 PHE S 52 2.608 -3.450 1.509 1.00 0.00 H new ATOM 0 HE2 PHE S 52 6.701 -2.458 2.118 1.00 0.00 H new ATOM 0 HZ PHE S 52 4.990 -3.910 1.089 1.00 0.00 H new ATOM 852 N ARG S 53 1.227 0.302 6.220 1.00 0.00 N ATOM 853 CA ARG S 53 0.414 -0.468 7.162 1.00 0.00 C ATOM 854 C ARG S 53 -1.081 -0.461 6.763 1.00 0.00 C ATOM 855 O ARG S 53 -1.771 -1.473 6.812 1.00 0.00 O ATOM 856 CB ARG S 53 0.667 -0.002 8.613 1.00 0.00 C ATOM 857 CG ARG S 53 -0.352 1.003 9.174 1.00 0.00 C ATOM 858 CD ARG S 53 0.009 1.523 10.571 1.00 0.00 C ATOM 859 NE ARG S 53 -1.212 1.797 11.328 1.00 0.00 N ATOM 860 CZ ARG S 53 -1.928 0.811 11.921 1.00 0.00 C ATOM 861 NH1 ARG S 53 -1.492 -0.446 11.874 1.00 0.00 N ATOM 862 NH2 ARG S 53 -3.068 1.100 12.542 1.00 0.00 N ATOM 0 H ARG S 53 1.789 1.052 6.623 1.00 0.00 H new ATOM 0 HA ARG S 53 0.724 -1.512 7.115 1.00 0.00 H new ATOM 0 HB2 ARG S 53 0.680 -0.879 9.260 1.00 0.00 H new ATOM 0 HB3 ARG S 53 1.659 0.447 8.664 1.00 0.00 H new ATOM 0 HG2 ARG S 53 -0.432 1.848 8.490 1.00 0.00 H new ATOM 0 HG3 ARG S 53 -1.333 0.530 9.213 1.00 0.00 H new ATOM 0 HD2 ARG S 53 0.617 0.787 11.097 1.00 0.00 H new ATOM 0 HD3 ARG S 53 0.608 2.430 10.488 1.00 0.00 H new ATOM 0 HE ARG S 53 -1.535 2.761 11.412 1.00 0.00 H new ATOM 0 HH11 ARG S 53 -0.620 -0.666 11.392 1.00 0.00 H new ATOM 0 HH12 ARG S 53 -2.030 -1.189 12.320 1.00 0.00 H new ATOM 0 HH21 ARG S 53 -3.403 2.063 12.572 1.00 0.00 H new ATOM 0 HH22 ARG S 53 -3.608 0.359 12.989 1.00 0.00 H new ATOM 876 N GLU S 54 -1.522 0.745 6.345 1.00 0.00 N ATOM 877 CA GLU S 54 -2.923 0.934 5.986 1.00 0.00 C ATOM 878 C GLU S 54 -3.308 -0.001 4.824 1.00 0.00 C ATOM 879 O GLU S 54 -4.279 -0.747 4.873 1.00 0.00 O ATOM 880 CB GLU S 54 -3.171 2.418 5.674 1.00 0.00 C ATOM 881 CG GLU S 54 -4.651 2.764 5.402 1.00 0.00 C ATOM 882 CD GLU S 54 -4.983 2.720 3.908 1.00 0.00 C ATOM 883 OE1 GLU S 54 -5.794 2.014 3.385 1.00 0.00 O ATOM 884 OE2 GLU S 54 -4.242 3.612 3.227 1.00 0.00 O ATOM 0 H GLU S 54 -0.937 1.576 6.253 1.00 0.00 H new ATOM 0 HA GLU S 54 -3.568 0.665 6.822 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -2.816 3.019 6.511 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -2.577 2.700 4.805 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -5.292 2.063 5.937 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -4.869 3.758 5.793 1.00 0.00 H new ATOM 892 N ARG S 55 -2.467 0.082 3.778 1.00 0.00 N ATOM 893 CA ARG S 55 -2.749 -0.724 2.596 1.00 0.00 C ATOM 894 C ARG S 55 -2.558 -2.231 2.846 1.00 0.00 C ATOM 895 O ARG S 55 -3.202 -3.056 2.206 1.00 0.00 O ATOM 896 CB ARG S 55 -1.912 -0.225 1.411 1.00 0.00 C ATOM 897 CG ARG S 55 -2.548 0.998 0.731 1.00 0.00 C ATOM 898 CD ARG S 55 -3.935 0.685 0.135 1.00 0.00 C ATOM 899 NE ARG S 55 -5.000 1.373 0.855 1.00 0.00 N ATOM 900 CZ ARG S 55 -5.742 2.380 0.347 1.00 0.00 C ATOM 901 NH1 ARG S 55 -5.503 2.861 -0.870 1.00 0.00 N ATOM 902 NH2 ARG S 55 -6.712 2.884 1.101 1.00 0.00 N ATOM 0 H ARG S 55 -1.633 0.667 3.731 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.804 -0.601 2.351 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -0.911 0.032 1.757 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.801 -1.028 0.682 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -2.641 1.806 1.457 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -1.888 1.355 -0.060 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -3.955 0.981 -0.914 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -4.110 -0.390 0.167 1.00 0.00 H new ATOM 0 HE ARG S 55 -5.198 1.072 1.809 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -4.750 2.469 -1.435 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -6.073 3.622 -1.239 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -6.879 2.510 2.035 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -7.290 3.645 0.746 1.00 0.00 H new ATOM 916 N LEU S 56 -1.686 -2.553 3.820 1.00 0.00 N ATOM 917 CA LEU S 56 -1.530 -3.946 4.222 1.00 0.00 C ATOM 918 C LEU S 56 -2.864 -4.528 4.700 1.00 0.00 C ATOM 919 O LEU S 56 -3.246 -5.605 4.277 1.00 0.00 O ATOM 920 CB LEU S 56 -0.429 -4.107 5.287 1.00 0.00 C ATOM 921 CG LEU S 56 0.973 -4.306 4.688 1.00 0.00 C ATOM 922 CD1 LEU S 56 2.062 -4.031 5.733 1.00 0.00 C ATOM 923 CD2 LEU S 56 1.138 -5.719 4.104 1.00 0.00 C ATOM 0 H LEU S 56 -1.101 -1.886 4.323 1.00 0.00 H new ATOM 0 HA LEU S 56 -1.214 -4.513 3.346 1.00 0.00 H new ATOM 0 HB2 LEU S 56 -0.421 -3.225 5.927 1.00 0.00 H new ATOM 0 HB3 LEU S 56 -0.669 -4.960 5.922 1.00 0.00 H new ATOM 0 HG LEU S 56 1.084 -3.588 3.875 1.00 0.00 H new ATOM 0 HD11 LEU S 56 3.044 -4.179 5.283 1.00 0.00 H new ATOM 0 HD12 LEU S 56 1.976 -3.003 6.086 1.00 0.00 H new ATOM 0 HD13 LEU S 56 1.941 -4.715 6.573 1.00 0.00 H new ATOM 0 HD21 LEU S 56 2.140 -5.826 3.689 1.00 0.00 H new ATOM 0 HD22 LEU S 56 0.991 -6.458 4.892 1.00 0.00 H new ATOM 0 HD23 LEU S 56 0.400 -5.876 3.317 1.00 0.00 H new ATOM 935 N ILE S 57 -3.576 -3.775 5.561 1.00 0.00 N ATOM 936 CA ILE S 57 -4.862 -4.304 6.037 1.00 0.00 C ATOM 937 C ILE S 57 -5.813 -4.587 4.849 1.00 0.00 C ATOM 938 O ILE S 57 -6.451 -5.631 4.766 1.00 0.00 O ATOM 939 CB ILE S 57 -5.474 -3.336 7.071 1.00 0.00 C ATOM 940 CG1 ILE S 57 -4.540 -3.165 8.291 1.00 0.00 C ATOM 941 CG2 ILE S 57 -6.875 -3.774 7.534 1.00 0.00 C ATOM 942 CD1 ILE S 57 -4.287 -1.697 8.633 1.00 0.00 C ATOM 0 H ILE S 57 -3.305 -2.860 5.920 1.00 0.00 H new ATOM 0 HA ILE S 57 -4.700 -5.259 6.537 1.00 0.00 H new ATOM 0 HB ILE S 57 -5.583 -2.375 6.568 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -4.980 -3.665 9.154 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -3.589 -3.657 8.088 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -7.259 -3.058 8.261 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -7.546 -3.815 6.676 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -6.814 -4.760 7.994 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -3.625 -1.633 9.497 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -3.821 -1.200 7.782 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -5.234 -1.209 8.865 1.00 0.00 H new ATOM 954 N ALA S 58 -5.833 -3.609 3.922 1.00 0.00 N ATOM 955 CA ALA S 58 -6.702 -3.724 2.752 1.00 0.00 C ATOM 956 C ALA S 58 -6.382 -4.992 1.923 1.00 0.00 C ATOM 957 O ALA S 58 -7.246 -5.780 1.554 1.00 0.00 O ATOM 958 CB ALA S 58 -6.554 -2.453 1.901 1.00 0.00 C ATOM 0 H ALA S 58 -5.273 -2.758 3.963 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.735 -3.824 3.085 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -7.197 -2.525 1.024 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -6.843 -1.584 2.492 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.517 -2.347 1.582 1.00 0.00 H new ATOM 964 N HIS S 59 -5.076 -5.144 1.655 1.00 0.00 N ATOM 965 CA HIS S 59 -4.627 -6.265 0.837 1.00 0.00 C ATOM 966 C HIS S 59 -4.730 -7.604 1.568 1.00 0.00 C ATOM 967 O HIS S 59 -4.916 -8.642 0.945 1.00 0.00 O ATOM 968 CB HIS S 59 -3.194 -6.016 0.363 1.00 0.00 C ATOM 969 CG HIS S 59 -3.270 -5.261 -0.940 1.00 0.00 C ATOM 970 ND1 HIS S 59 -3.674 -5.821 -2.102 1.00 0.00 N ATOM 971 CD2 HIS S 59 -2.958 -3.916 -1.176 1.00 0.00 C ATOM 972 CE1 HIS S 59 -3.609 -4.842 -3.023 1.00 0.00 C ATOM 973 NE2 HIS S 59 -3.179 -3.688 -2.488 1.00 0.00 N ATOM 0 H HIS S 59 -4.337 -4.522 1.984 1.00 0.00 H new ATOM 0 HA HIS S 59 -5.291 -6.331 -0.025 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.639 -5.443 1.106 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.666 -6.960 0.229 1.00 0.00 H new ATOM 0 HD1 HIS S 59 -3.968 -6.787 -2.250 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -2.608 -3.199 -0.448 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -3.870 -4.969 -4.063 1.00 0.00 H new ATOM 982 N ARG S 60 -4.622 -7.537 2.904 1.00 0.00 N ATOM 983 CA ARG S 60 -4.831 -8.740 3.696 1.00 0.00 C ATOM 984 C ARG S 60 -6.284 -9.202 3.549 1.00 0.00 C ATOM 985 O ARG S 60 -6.542 -10.372 3.309 1.00 0.00 O ATOM 986 CB ARG S 60 -4.451 -8.505 5.163 1.00 0.00 C ATOM 987 CG ARG S 60 -2.928 -8.462 5.355 1.00 0.00 C ATOM 988 CD ARG S 60 -2.514 -8.174 6.800 1.00 0.00 C ATOM 989 NE ARG S 60 -2.751 -9.366 7.610 1.00 0.00 N ATOM 990 CZ ARG S 60 -2.129 -9.595 8.787 1.00 0.00 C ATOM 991 NH1 ARG S 60 -1.314 -8.678 9.302 1.00 0.00 N ATOM 992 NH2 ARG S 60 -2.335 -10.746 9.424 1.00 0.00 N ATOM 0 H ARG S 60 -4.400 -6.694 3.434 1.00 0.00 H new ATOM 0 HA ARG S 60 -4.180 -9.532 3.326 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -4.888 -7.567 5.506 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -4.873 -9.298 5.780 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -2.501 -9.416 5.044 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -2.507 -7.697 4.703 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -1.461 -7.894 6.841 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -3.083 -7.332 7.194 1.00 0.00 H new ATOM 0 HE ARG S 60 -3.418 -10.059 7.271 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -1.158 -7.799 8.808 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -0.846 -8.854 10.191 1.00 0.00 H new ATOM 0 HH21 ARG S 60 -2.958 -11.447 9.023 1.00 0.00 H new ATOM 0 HH22 ARG S 60 -1.869 -10.927 10.313 1.00 0.00 H new ATOM 1006 N LEU S 61 -7.200 -8.210 3.638 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.612 -8.479 3.360 1.00 0.00 C ATOM 1008 C LEU S 61 -8.772 -9.153 1.981 1.00 0.00 C ATOM 1009 O LEU S 61 -9.437 -10.173 1.845 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.460 -7.196 3.517 1.00 0.00 C ATOM 1011 CG LEU S 61 -10.868 -7.274 2.880 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -11.922 -6.533 3.710 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -10.880 -6.760 1.427 1.00 0.00 C ATOM 0 H LEU S 61 -6.987 -7.246 3.893 1.00 0.00 H new ATOM 0 HA LEU S 61 -8.994 -9.185 4.097 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -9.568 -6.975 4.579 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -8.919 -6.362 3.071 1.00 0.00 H new ATOM 0 HG LEU S 61 -11.130 -8.332 2.867 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -12.893 -6.616 3.223 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -11.977 -6.973 4.706 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -11.647 -5.482 3.793 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -11.890 -6.835 1.023 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -10.557 -5.719 1.407 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -10.202 -7.362 0.822 1.00 0.00 H new ATOM 1025 N ALA S 62 -8.107 -8.546 0.980 1.00 0.00 N ATOM 1026 CA ALA S 62 -8.235 -9.062 -0.381 1.00 0.00 C ATOM 1027 C ALA S 62 -7.773 -10.532 -0.472 1.00 0.00 C ATOM 1028 O ALA S 62 -8.449 -11.393 -1.020 1.00 0.00 O ATOM 1029 CB ALA S 62 -7.443 -8.165 -1.340 1.00 0.00 C ATOM 0 H ALA S 62 -7.502 -7.732 1.086 1.00 0.00 H new ATOM 0 HA ALA S 62 -9.286 -9.045 -0.669 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -7.536 -8.547 -2.356 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.836 -7.149 -1.297 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -6.392 -8.160 -1.049 1.00 0.00 H new ATOM 1035 N SER S 63 -6.590 -10.763 0.119 1.00 0.00 N ATOM 1036 CA SER S 63 -5.995 -12.092 0.092 1.00 0.00 C ATOM 1037 C SER S 63 -6.857 -13.134 0.818 1.00 0.00 C ATOM 1038 O SER S 63 -7.104 -14.204 0.285 1.00 0.00 O ATOM 1039 CB SER S 63 -4.566 -12.041 0.650 1.00 0.00 C ATOM 1040 OG SER S 63 -3.618 -11.854 -0.388 1.00 0.00 O ATOM 0 H SER S 63 -6.042 -10.057 0.610 1.00 0.00 H new ATOM 0 HA SER S 63 -5.947 -12.416 -0.947 1.00 0.00 H new ATOM 0 HB2 SER S 63 -4.483 -11.229 1.373 1.00 0.00 H new ATOM 0 HB3 SER S 63 -4.348 -12.966 1.184 1.00 0.00 H new ATOM 0 HG SER S 63 -2.865 -12.467 -0.257 1.00 0.00 H new ATOM 1046 N VAL S 64 -7.329 -12.799 2.031 1.00 0.00 N ATOM 1047 CA VAL S 64 -8.153 -13.791 2.729 1.00 0.00 C ATOM 1048 C VAL S 64 -9.487 -14.025 1.987 1.00 0.00 C ATOM 1049 O VAL S 64 -10.053 -15.108 2.016 1.00 0.00 O ATOM 1050 CB VAL S 64 -8.363 -13.408 4.207 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -7.021 -13.345 4.952 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -9.145 -12.101 4.380 1.00 0.00 C ATOM 0 H VAL S 64 -7.169 -11.917 2.517 1.00 0.00 H new ATOM 0 HA VAL S 64 -7.616 -14.739 2.726 1.00 0.00 H new ATOM 0 HB VAL S 64 -8.973 -14.196 4.648 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -7.195 -13.073 5.993 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -6.534 -14.319 4.908 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -6.380 -12.598 4.484 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -9.261 -11.884 5.442 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -8.603 -11.286 3.900 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -10.128 -12.202 3.921 1.00 0.00 H new ATOM 1062 N ASN S 65 -9.934 -12.953 1.299 1.00 0.00 N ATOM 1063 CA ASN S 65 -11.139 -13.070 0.483 1.00 0.00 C ATOM 1064 C ASN S 65 -10.885 -13.848 -0.817 1.00 0.00 C ATOM 1065 O ASN S 65 -11.845 -14.279 -1.439 1.00 0.00 O ATOM 1066 CB ASN S 65 -11.725 -11.684 0.140 1.00 0.00 C ATOM 1067 CG ASN S 65 -12.728 -11.223 1.204 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -13.931 -11.369 1.058 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -12.174 -10.665 2.281 1.00 0.00 N ATOM 0 H ASN S 65 -9.492 -12.034 1.296 1.00 0.00 H new ATOM 0 HA ASN S 65 -11.859 -13.626 1.084 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -10.918 -10.956 0.059 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -12.216 -11.725 -0.832 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -12.764 -10.331 3.043 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -11.160 -10.572 2.343 1.00 0.00 H new