USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : S 17 ASN : amide:sc= -0.119 K(o=-0.12,f=-2.5!) USER MOD Single : S 28 LYS NZ :NH3+ -172:sc= 1.79 (180deg=1.47) USER MOD Single : S 31 TYR OH : rot 180:sc= 0 USER MOD Single : S 32 ASN : amide:sc= -0.0372 K(o=-0.037,f=-1.5) USER MOD Single : S 33 MET CE :methyl 159:sc= -0.941 (180deg=-2.22!) USER MOD Single : S 44 GLN : amide:sc= -1.06! C(o=-1.1!,f=-9.6!) USER MOD Single : S 47 HIS : +bothHN:sc= -0.221 K(o=-0.22,f=-4!) USER MOD Single : S 50 SER OG : rot 180:sc= 0.168 USER MOD Single : S 59 HIS : no HD1:sc= -1.54 K(o=-1.5,f=-9!) USER MOD Single : S 63 SER OG : rot 55:sc= 1.24 USER MOD Single : S 65 ASN : amide:sc= 0.03 X(o=0.03,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 2.922 8.728 -6.915 1.00 0.00 N ATOM 206 CA MET S 13 2.337 7.430 -7.252 1.00 0.00 C ATOM 207 C MET S 13 3.000 6.302 -6.437 1.00 0.00 C ATOM 208 O MET S 13 2.485 5.195 -6.354 1.00 0.00 O ATOM 209 CB MET S 13 2.467 7.143 -8.757 1.00 0.00 C ATOM 210 CG MET S 13 1.654 8.106 -9.632 1.00 0.00 C ATOM 211 SD MET S 13 -0.121 7.913 -9.368 1.00 0.00 S ATOM 212 CE MET S 13 -0.453 9.445 -8.480 1.00 0.00 C ATOM 0 HA MET S 13 1.278 7.466 -6.997 1.00 0.00 H new ATOM 0 HB2 MET S 13 3.517 7.204 -9.042 1.00 0.00 H new ATOM 0 HB3 MET S 13 2.142 6.122 -8.954 1.00 0.00 H new ATOM 0 HG2 MET S 13 1.945 9.133 -9.410 1.00 0.00 H new ATOM 0 HG3 MET S 13 1.887 7.928 -10.682 1.00 0.00 H new ATOM 0 HE1 MET S 13 -1.513 9.499 -8.232 1.00 0.00 H new ATOM 0 HE2 MET S 13 0.136 9.469 -7.563 1.00 0.00 H new ATOM 0 HE3 MET S 13 -0.183 10.295 -9.107 1.00 0.00 H new ATOM 222 N ASP S 14 4.146 6.635 -5.806 1.00 0.00 N ATOM 223 CA ASP S 14 4.869 5.647 -4.997 1.00 0.00 C ATOM 224 C ASP S 14 3.946 4.845 -4.039 1.00 0.00 C ATOM 225 O ASP S 14 4.086 3.640 -3.884 1.00 0.00 O ATOM 226 CB ASP S 14 6.069 6.302 -4.282 1.00 0.00 C ATOM 227 CG ASP S 14 5.688 7.409 -3.284 1.00 0.00 C ATOM 228 OD1 ASP S 14 4.584 7.623 -2.892 1.00 0.00 O ATOM 229 OD2 ASP S 14 6.756 8.151 -2.923 1.00 0.00 O ATOM 0 H ASP S 14 4.577 7.559 -5.842 1.00 0.00 H new ATOM 0 HA ASP S 14 5.268 4.897 -5.679 1.00 0.00 H new ATOM 0 HB2 ASP S 14 6.627 5.529 -3.753 1.00 0.00 H new ATOM 0 HB3 ASP S 14 6.739 6.721 -5.033 1.00 0.00 H new ATOM 235 N LYS S 15 2.964 5.562 -3.459 1.00 0.00 N ATOM 236 CA LYS S 15 1.989 4.926 -2.578 1.00 0.00 C ATOM 237 C LYS S 15 1.215 3.779 -3.263 1.00 0.00 C ATOM 238 O LYS S 15 0.993 2.737 -2.657 1.00 0.00 O ATOM 239 CB LYS S 15 1.006 5.964 -2.009 1.00 0.00 C ATOM 240 CG LYS S 15 1.678 7.013 -1.106 1.00 0.00 C ATOM 241 CD LYS S 15 1.933 8.339 -1.828 1.00 0.00 C ATOM 242 CE LYS S 15 0.683 9.217 -1.936 1.00 0.00 C ATOM 243 NZ LYS S 15 0.867 10.242 -2.953 1.00 0.00 N ATOM 0 H LYS S 15 2.833 6.565 -3.587 1.00 0.00 H new ATOM 0 HA LYS S 15 2.559 4.483 -1.761 1.00 0.00 H new ATOM 0 HB2 LYS S 15 0.508 6.472 -2.835 1.00 0.00 H new ATOM 0 HB3 LYS S 15 0.233 5.447 -1.440 1.00 0.00 H new ATOM 0 HG2 LYS S 15 1.048 7.194 -0.235 1.00 0.00 H new ATOM 0 HG3 LYS S 15 2.624 6.617 -0.738 1.00 0.00 H new ATOM 0 HD2 LYS S 15 2.711 8.889 -1.299 1.00 0.00 H new ATOM 0 HD3 LYS S 15 2.312 8.133 -2.829 1.00 0.00 H new ATOM 0 HE2 LYS S 15 -0.181 8.601 -2.184 1.00 0.00 H new ATOM 0 HE3 LYS S 15 0.475 9.684 -0.973 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 0.010 10.829 -3.014 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 1.679 10.840 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 1.043 9.790 -3.873 1.00 0.00 H new ATOM 257 N VAL S 16 0.793 3.998 -4.528 1.00 0.00 N ATOM 258 CA VAL S 16 -0.007 2.948 -5.166 1.00 0.00 C ATOM 259 C VAL S 16 0.876 1.719 -5.441 1.00 0.00 C ATOM 260 O VAL S 16 0.488 0.581 -5.214 1.00 0.00 O ATOM 261 CB VAL S 16 -0.787 3.451 -6.405 1.00 0.00 C ATOM 262 CG1 VAL S 16 0.027 3.517 -7.709 1.00 0.00 C ATOM 263 CG2 VAL S 16 -2.046 2.600 -6.630 1.00 0.00 C ATOM 0 H VAL S 16 0.978 4.830 -5.088 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.791 2.640 -4.474 1.00 0.00 H new ATOM 0 HB VAL S 16 -1.050 4.482 -6.166 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -0.608 3.881 -8.517 1.00 0.00 H new ATOM 0 HG12 VAL S 16 0.870 4.195 -7.577 1.00 0.00 H new ATOM 0 HG13 VAL S 16 0.396 2.522 -7.958 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -2.582 2.968 -7.505 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -1.759 1.561 -6.791 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -2.692 2.667 -5.754 1.00 0.00 H new ATOM 273 N ASN S 17 2.113 2.022 -5.871 1.00 0.00 N ATOM 274 CA ASN S 17 3.084 0.956 -6.126 1.00 0.00 C ATOM 275 C ASN S 17 3.286 0.103 -4.855 1.00 0.00 C ATOM 276 O ASN S 17 3.255 -1.120 -4.868 1.00 0.00 O ATOM 277 CB ASN S 17 4.425 1.555 -6.594 1.00 0.00 C ATOM 278 CG ASN S 17 4.275 2.373 -7.887 1.00 0.00 C ATOM 279 OD1 ASN S 17 3.184 2.606 -8.387 1.00 0.00 O ATOM 280 ND2 ASN S 17 5.433 2.805 -8.397 1.00 0.00 N ATOM 0 H ASN S 17 2.453 2.968 -6.044 1.00 0.00 H new ATOM 0 HA ASN S 17 2.699 0.313 -6.917 1.00 0.00 H new ATOM 0 HB2 ASN S 17 4.831 2.192 -5.808 1.00 0.00 H new ATOM 0 HB3 ASN S 17 5.143 0.751 -6.756 1.00 0.00 H new ATOM 0 HD21 ASN S 17 5.438 3.363 -9.251 1.00 0.00 H new ATOM 0 HD22 ASN S 17 6.312 2.577 -7.932 1.00 0.00 H new ATOM 287 N VAL S 18 3.441 0.845 -3.749 1.00 0.00 N ATOM 288 CA VAL S 18 3.604 0.262 -2.422 1.00 0.00 C ATOM 289 C VAL S 18 2.338 -0.527 -1.981 1.00 0.00 C ATOM 290 O VAL S 18 2.421 -1.560 -1.327 1.00 0.00 O ATOM 291 CB VAL S 18 4.009 1.428 -1.492 1.00 0.00 C ATOM 292 CG1 VAL S 18 3.847 1.130 -0.003 1.00 0.00 C ATOM 293 CG2 VAL S 18 5.453 1.873 -1.776 1.00 0.00 C ATOM 0 H VAL S 18 3.456 1.865 -3.756 1.00 0.00 H new ATOM 0 HA VAL S 18 4.384 -0.499 -2.393 1.00 0.00 H new ATOM 0 HB VAL S 18 3.312 2.234 -1.722 1.00 0.00 H new ATOM 0 HG11 VAL S 18 4.153 2.000 0.578 1.00 0.00 H new ATOM 0 HG12 VAL S 18 2.803 0.900 0.211 1.00 0.00 H new ATOM 0 HG13 VAL S 18 4.469 0.277 0.267 1.00 0.00 H new ATOM 0 HG21 VAL S 18 5.718 2.695 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL S 18 6.131 1.037 -1.608 1.00 0.00 H new ATOM 0 HG23 VAL S 18 5.535 2.204 -2.811 1.00 0.00 H new ATOM 303 N ASP S 19 1.164 -0.015 -2.394 1.00 0.00 N ATOM 304 CA ASP S 19 -0.097 -0.720 -2.138 1.00 0.00 C ATOM 305 C ASP S 19 -0.112 -2.077 -2.875 1.00 0.00 C ATOM 306 O ASP S 19 -0.529 -3.100 -2.345 1.00 0.00 O ATOM 307 CB ASP S 19 -1.267 0.186 -2.568 1.00 0.00 C ATOM 308 CG ASP S 19 -2.654 -0.459 -2.450 1.00 0.00 C ATOM 309 OD1 ASP S 19 -2.916 -1.479 -1.888 1.00 0.00 O ATOM 310 OD2 ASP S 19 -3.583 0.294 -3.069 1.00 0.00 O ATOM 0 H ASP S 19 1.066 0.867 -2.896 1.00 0.00 H new ATOM 0 HA ASP S 19 -0.200 -0.937 -1.075 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -1.250 1.091 -1.961 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -1.110 0.492 -3.602 1.00 0.00 H new ATOM 316 N LEU S 20 0.394 -2.041 -4.118 1.00 0.00 N ATOM 317 CA LEU S 20 0.513 -3.280 -4.883 1.00 0.00 C ATOM 318 C LEU S 20 1.543 -4.221 -4.223 1.00 0.00 C ATOM 319 O LEU S 20 1.339 -5.426 -4.129 1.00 0.00 O ATOM 320 CB LEU S 20 0.848 -2.952 -6.349 1.00 0.00 C ATOM 321 CG LEU S 20 -0.399 -2.742 -7.233 1.00 0.00 C ATOM 322 CD1 LEU S 20 -1.365 -1.675 -6.696 1.00 0.00 C ATOM 323 CD2 LEU S 20 0.014 -2.401 -8.670 1.00 0.00 C ATOM 0 H LEU S 20 0.715 -1.199 -4.596 1.00 0.00 H new ATOM 0 HA LEU S 20 -0.437 -3.814 -4.882 1.00 0.00 H new ATOM 0 HB2 LEU S 20 1.462 -2.052 -6.381 1.00 0.00 H new ATOM 0 HB3 LEU S 20 1.447 -3.761 -6.766 1.00 0.00 H new ATOM 0 HG LEU S 20 -0.942 -3.687 -7.215 1.00 0.00 H new ATOM 0 HD11 LEU S 20 -2.217 -1.583 -7.370 1.00 0.00 H new ATOM 0 HD12 LEU S 20 -1.715 -1.967 -5.706 1.00 0.00 H new ATOM 0 HD13 LEU S 20 -0.849 -0.717 -6.631 1.00 0.00 H new ATOM 0 HD21 LEU S 20 -0.878 -2.256 -9.280 1.00 0.00 H new ATOM 0 HD22 LEU S 20 0.607 -1.486 -8.671 1.00 0.00 H new ATOM 0 HD23 LEU S 20 0.607 -3.218 -9.082 1.00 0.00 H new ATOM 335 N ALA S 21 2.624 -3.608 -3.704 1.00 0.00 N ATOM 336 CA ALA S 21 3.610 -4.386 -2.954 1.00 0.00 C ATOM 337 C ALA S 21 2.954 -5.136 -1.773 1.00 0.00 C ATOM 338 O ALA S 21 3.268 -6.287 -1.496 1.00 0.00 O ATOM 339 CB ALA S 21 4.759 -3.487 -2.479 1.00 0.00 C ATOM 0 H ALA S 21 2.827 -2.612 -3.789 1.00 0.00 H new ATOM 0 HA ALA S 21 4.027 -5.139 -3.623 1.00 0.00 H new ATOM 0 HB1 ALA S 21 5.482 -4.084 -1.923 1.00 0.00 H new ATOM 0 HB2 ALA S 21 5.248 -3.035 -3.342 1.00 0.00 H new ATOM 0 HB3 ALA S 21 4.364 -2.702 -1.834 1.00 0.00 H new ATOM 345 N ALA S 22 1.982 -4.447 -1.133 1.00 0.00 N ATOM 346 CA ALA S 22 1.215 -5.073 -0.053 1.00 0.00 C ATOM 347 C ALA S 22 0.482 -6.362 -0.510 1.00 0.00 C ATOM 348 O ALA S 22 0.213 -7.259 0.281 1.00 0.00 O ATOM 349 CB ALA S 22 0.244 -4.067 0.582 1.00 0.00 C ATOM 0 H ALA S 22 1.721 -3.484 -1.344 1.00 0.00 H new ATOM 0 HA ALA S 22 1.931 -5.383 0.708 1.00 0.00 H new ATOM 0 HB1 ALA S 22 -0.314 -4.555 1.381 1.00 0.00 H new ATOM 0 HB2 ALA S 22 0.806 -3.228 0.992 1.00 0.00 H new ATOM 0 HB3 ALA S 22 -0.450 -3.703 -0.176 1.00 0.00 H new ATOM 355 N ALA S 23 0.149 -6.422 -1.818 1.00 0.00 N ATOM 356 CA ALA S 23 -0.443 -7.642 -2.379 1.00 0.00 C ATOM 357 C ALA S 23 0.624 -8.731 -2.529 1.00 0.00 C ATOM 358 O ALA S 23 0.390 -9.899 -2.249 1.00 0.00 O ATOM 359 CB ALA S 23 -1.123 -7.360 -3.724 1.00 0.00 C ATOM 0 H ALA S 23 0.278 -5.660 -2.484 1.00 0.00 H new ATOM 0 HA ALA S 23 -1.208 -7.997 -1.688 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.552 -8.282 -4.115 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -1.913 -6.622 -3.585 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.387 -6.974 -4.430 1.00 0.00 H new ATOM 365 N GLY S 24 1.822 -8.265 -2.925 1.00 0.00 N ATOM 366 CA GLY S 24 2.982 -9.151 -2.916 1.00 0.00 C ATOM 367 C GLY S 24 3.184 -9.805 -1.538 1.00 0.00 C ATOM 368 O GLY S 24 3.447 -10.995 -1.421 1.00 0.00 O ATOM 0 H GLY S 24 2.002 -7.313 -3.243 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.855 -9.926 -3.672 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.874 -8.586 -3.186 1.00 0.00 H new ATOM 372 N VAL S 25 2.996 -8.965 -0.498 1.00 0.00 N ATOM 373 CA VAL S 25 3.074 -9.492 0.862 1.00 0.00 C ATOM 374 C VAL S 25 1.964 -10.524 1.113 1.00 0.00 C ATOM 375 O VAL S 25 2.233 -11.621 1.575 1.00 0.00 O ATOM 376 CB VAL S 25 3.056 -8.375 1.923 1.00 0.00 C ATOM 377 CG1 VAL S 25 3.445 -8.926 3.306 1.00 0.00 C ATOM 378 CG2 VAL S 25 4.007 -7.243 1.533 1.00 0.00 C ATOM 0 H VAL S 25 2.799 -7.967 -0.574 1.00 0.00 H new ATOM 0 HA VAL S 25 4.035 -9.997 0.958 1.00 0.00 H new ATOM 0 HB VAL S 25 2.040 -7.982 1.974 1.00 0.00 H new ATOM 0 HG11 VAL S 25 3.425 -8.119 4.038 1.00 0.00 H new ATOM 0 HG12 VAL S 25 2.738 -9.701 3.601 1.00 0.00 H new ATOM 0 HG13 VAL S 25 4.448 -9.349 3.260 1.00 0.00 H new ATOM 0 HG21 VAL S 25 3.979 -6.465 2.296 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.022 -7.633 1.450 1.00 0.00 H new ATOM 0 HG23 VAL S 25 3.700 -6.823 0.575 1.00 0.00 H new ATOM 388 N ALA S 26 0.715 -10.138 0.771 1.00 0.00 N ATOM 389 CA ALA S 26 -0.432 -11.042 0.943 1.00 0.00 C ATOM 390 C ALA S 26 -0.150 -12.454 0.381 1.00 0.00 C ATOM 391 O ALA S 26 -0.426 -13.483 1.006 1.00 0.00 O ATOM 392 CB ALA S 26 -1.664 -10.446 0.248 1.00 0.00 C ATOM 0 H ALA S 26 0.483 -9.224 0.382 1.00 0.00 H new ATOM 0 HA ALA S 26 -0.615 -11.145 2.013 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.514 -11.117 0.376 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.897 -9.477 0.689 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.457 -10.321 -0.815 1.00 0.00 H new ATOM 398 N PHE S 27 0.467 -12.397 -0.818 1.00 0.00 N ATOM 399 CA PHE S 27 0.807 -13.548 -1.646 1.00 0.00 C ATOM 400 C PHE S 27 1.744 -14.565 -0.953 1.00 0.00 C ATOM 401 O PHE S 27 1.960 -15.655 -1.461 1.00 0.00 O ATOM 402 CB PHE S 27 1.398 -13.046 -2.974 1.00 0.00 C ATOM 403 CG PHE S 27 1.328 -14.079 -4.067 1.00 0.00 C ATOM 404 CD1 PHE S 27 0.140 -14.287 -4.761 1.00 0.00 C ATOM 405 CD2 PHE S 27 2.445 -14.837 -4.402 1.00 0.00 C ATOM 406 CE1 PHE S 27 0.070 -15.235 -5.774 1.00 0.00 C ATOM 407 CE2 PHE S 27 2.381 -15.787 -5.413 1.00 0.00 C ATOM 408 CZ PHE S 27 1.191 -15.985 -6.101 1.00 0.00 C ATOM 0 H PHE S 27 0.747 -11.512 -1.241 1.00 0.00 H new ATOM 0 HA PHE S 27 -0.112 -14.104 -1.831 1.00 0.00 H new ATOM 0 HB2 PHE S 27 0.862 -12.151 -3.290 1.00 0.00 H new ATOM 0 HB3 PHE S 27 2.437 -12.757 -2.818 1.00 0.00 H new ATOM 0 HD1 PHE S 27 -0.735 -13.706 -4.510 1.00 0.00 H new ATOM 0 HD2 PHE S 27 3.373 -14.685 -3.870 1.00 0.00 H new ATOM 0 HE1 PHE S 27 -0.857 -15.388 -6.307 1.00 0.00 H new ATOM 0 HE2 PHE S 27 3.255 -16.370 -5.664 1.00 0.00 H new ATOM 0 HZ PHE S 27 1.138 -16.721 -6.889 1.00 0.00 H new ATOM 418 N LYS S 28 2.217 -14.229 0.267 1.00 0.00 N ATOM 419 CA LYS S 28 2.829 -15.250 1.124 1.00 0.00 C ATOM 420 C LYS S 28 1.890 -16.449 1.392 1.00 0.00 C ATOM 421 O LYS S 28 2.323 -17.515 1.804 1.00 0.00 O ATOM 422 CB LYS S 28 3.325 -14.630 2.443 1.00 0.00 C ATOM 423 CG LYS S 28 2.272 -13.863 3.273 1.00 0.00 C ATOM 424 CD LYS S 28 1.659 -14.601 4.473 1.00 0.00 C ATOM 425 CE LYS S 28 0.277 -15.215 4.208 1.00 0.00 C ATOM 426 NZ LYS S 28 -0.681 -14.351 3.503 1.00 0.00 N ATOM 0 H LYS S 28 2.187 -13.290 0.665 1.00 0.00 H new ATOM 0 HA LYS S 28 3.687 -15.645 0.580 1.00 0.00 H new ATOM 0 HB2 LYS S 28 3.736 -15.427 3.063 1.00 0.00 H new ATOM 0 HB3 LYS S 28 4.144 -13.948 2.215 1.00 0.00 H new ATOM 0 HG2 LYS S 28 2.732 -12.945 3.639 1.00 0.00 H new ATOM 0 HG3 LYS S 28 1.462 -13.570 2.605 1.00 0.00 H new ATOM 0 HD2 LYS S 28 2.341 -15.393 4.782 1.00 0.00 H new ATOM 0 HD3 LYS S 28 1.579 -13.905 5.308 1.00 0.00 H new ATOM 0 HE2 LYS S 28 0.411 -16.127 3.627 1.00 0.00 H new ATOM 0 HE3 LYS S 28 -0.160 -15.507 5.163 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 -1.617 -14.805 3.495 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 -0.745 -13.434 3.990 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 -0.360 -14.202 2.525 1.00 0.00 H new ATOM 440 N GLU S 29 0.581 -16.247 1.114 1.00 0.00 N ATOM 441 CA GLU S 29 -0.353 -17.371 1.203 1.00 0.00 C ATOM 442 C GLU S 29 0.039 -18.500 0.221 1.00 0.00 C ATOM 443 O GLU S 29 -0.212 -19.677 0.440 1.00 0.00 O ATOM 444 CB GLU S 29 -1.788 -16.877 0.926 1.00 0.00 C ATOM 445 CG GLU S 29 -2.849 -17.674 1.708 1.00 0.00 C ATOM 446 CD GLU S 29 -2.829 -17.281 3.190 1.00 0.00 C ATOM 447 OE1 GLU S 29 -2.351 -16.262 3.598 1.00 0.00 O ATOM 448 OE2 GLU S 29 -3.387 -18.217 3.979 1.00 0.00 O ATOM 0 H GLU S 29 0.170 -15.355 0.839 1.00 0.00 H new ATOM 0 HA GLU S 29 -0.308 -17.783 2.211 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -1.863 -15.822 1.191 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -1.995 -16.953 -0.141 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -3.837 -17.485 1.289 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -2.659 -18.742 1.606 1.00 0.00 H new ATOM 456 N ARG S 30 0.684 -18.045 -0.866 1.00 0.00 N ATOM 457 CA ARG S 30 1.197 -18.901 -1.916 1.00 0.00 C ATOM 458 C ARG S 30 2.725 -19.075 -1.784 1.00 0.00 C ATOM 459 O ARG S 30 3.425 -19.197 -2.778 1.00 0.00 O ATOM 460 CB ARG S 30 0.825 -18.266 -3.269 1.00 0.00 C ATOM 461 CG ARG S 30 -0.650 -18.464 -3.658 1.00 0.00 C ATOM 462 CD ARG S 30 -1.022 -19.916 -4.016 1.00 0.00 C ATOM 463 NE ARG S 30 -0.145 -20.432 -5.070 1.00 0.00 N ATOM 464 CZ ARG S 30 0.972 -21.162 -4.836 1.00 0.00 C ATOM 465 NH1 ARG S 30 1.254 -21.628 -3.628 1.00 0.00 N ATOM 466 NH2 ARG S 30 1.826 -21.411 -5.816 1.00 0.00 N ATOM 0 H ARG S 30 0.860 -17.054 -1.030 1.00 0.00 H new ATOM 0 HA ARG S 30 0.757 -19.895 -1.840 1.00 0.00 H new ATOM 0 HB2 ARG S 30 1.042 -17.198 -3.232 1.00 0.00 H new ATOM 0 HB3 ARG S 30 1.458 -18.693 -4.047 1.00 0.00 H new ATOM 0 HG2 ARG S 30 -1.279 -18.133 -2.832 1.00 0.00 H new ATOM 0 HG3 ARG S 30 -0.878 -17.822 -4.509 1.00 0.00 H new ATOM 0 HD2 ARG S 30 -0.943 -20.546 -3.130 1.00 0.00 H new ATOM 0 HD3 ARG S 30 -2.060 -19.960 -4.346 1.00 0.00 H new ATOM 0 HE ARG S 30 -0.390 -20.229 -6.039 1.00 0.00 H new ATOM 0 HH11 ARG S 30 0.624 -21.439 -2.849 1.00 0.00 H new ATOM 0 HH12 ARG S 30 2.102 -22.175 -3.478 1.00 0.00 H new ATOM 0 HH21 ARG S 30 1.645 -21.053 -6.754 1.00 0.00 H new ATOM 0 HH22 ARG S 30 2.665 -21.961 -5.634 1.00 0.00 H new ATOM 480 N TYR S 31 3.196 -19.141 -0.517 1.00 0.00 N ATOM 481 CA TYR S 31 4.630 -19.305 -0.238 1.00 0.00 C ATOM 482 C TYR S 31 5.260 -20.555 -0.907 1.00 0.00 C ATOM 483 O TYR S 31 6.470 -20.638 -1.074 1.00 0.00 O ATOM 484 CB TYR S 31 4.862 -19.302 1.285 1.00 0.00 C ATOM 485 CG TYR S 31 6.308 -19.506 1.657 1.00 0.00 C ATOM 486 CD1 TYR S 31 7.255 -18.526 1.374 1.00 0.00 C ATOM 487 CD2 TYR S 31 6.720 -20.685 2.272 1.00 0.00 C ATOM 488 CE1 TYR S 31 8.594 -18.723 1.689 1.00 0.00 C ATOM 489 CE2 TYR S 31 8.057 -20.885 2.588 1.00 0.00 C ATOM 490 CZ TYR S 31 8.997 -19.909 2.293 1.00 0.00 C ATOM 491 OH TYR S 31 10.320 -20.139 2.609 1.00 0.00 O ATOM 0 H TYR S 31 2.608 -19.083 0.314 1.00 0.00 H new ATOM 0 HA TYR S 31 5.144 -18.456 -0.689 1.00 0.00 H new ATOM 0 HB2 TYR S 31 4.516 -18.355 1.699 1.00 0.00 H new ATOM 0 HB3 TYR S 31 4.260 -20.088 1.741 1.00 0.00 H new ATOM 0 HD1 TYR S 31 6.946 -17.603 0.905 1.00 0.00 H new ATOM 0 HD2 TYR S 31 5.994 -21.450 2.505 1.00 0.00 H new ATOM 0 HE1 TYR S 31 9.321 -17.956 1.465 1.00 0.00 H new ATOM 0 HE2 TYR S 31 8.366 -21.803 3.065 1.00 0.00 H new ATOM 0 HH TYR S 31 10.408 -21.022 3.026 1.00 0.00 H new ATOM 501 N ASN S 32 4.405 -21.509 -1.336 1.00 0.00 N ATOM 502 CA ASN S 32 4.895 -22.460 -2.340 1.00 0.00 C ATOM 503 C ASN S 32 4.920 -21.750 -3.716 1.00 0.00 C ATOM 504 O ASN S 32 4.042 -21.949 -4.555 1.00 0.00 O ATOM 505 CB ASN S 32 4.033 -23.736 -2.366 1.00 0.00 C ATOM 506 CG ASN S 32 4.621 -24.757 -3.354 1.00 0.00 C ATOM 507 OD1 ASN S 32 5.756 -24.642 -3.790 1.00 0.00 O ATOM 508 ND2 ASN S 32 3.788 -25.746 -3.694 1.00 0.00 N ATOM 0 H ASN S 32 3.441 -21.634 -1.027 1.00 0.00 H new ATOM 0 HA ASN S 32 5.905 -22.780 -2.085 1.00 0.00 H new ATOM 0 HB2 ASN S 32 3.985 -24.171 -1.368 1.00 0.00 H new ATOM 0 HB3 ASN S 32 3.012 -23.487 -2.654 1.00 0.00 H new ATOM 0 HD21 ASN S 32 4.089 -26.462 -4.355 1.00 0.00 H new ATOM 0 HD22 ASN S 32 2.851 -25.784 -3.293 1.00 0.00 H new ATOM 515 N MET S 33 5.968 -20.906 -3.815 1.00 0.00 N ATOM 516 CA MET S 33 6.373 -19.988 -4.875 1.00 0.00 C ATOM 517 C MET S 33 7.152 -18.863 -4.155 1.00 0.00 C ATOM 518 O MET S 33 6.909 -18.591 -2.988 1.00 0.00 O ATOM 519 CB MET S 33 5.212 -19.401 -5.713 1.00 0.00 C ATOM 520 CG MET S 33 4.974 -20.163 -7.027 1.00 0.00 C ATOM 521 SD MET S 33 4.311 -19.086 -8.316 1.00 0.00 S ATOM 522 CE MET S 33 2.566 -19.110 -7.881 1.00 0.00 C ATOM 0 H MET S 33 6.633 -20.854 -3.043 1.00 0.00 H new ATOM 0 HA MET S 33 6.966 -20.529 -5.612 1.00 0.00 H new ATOM 0 HB2 MET S 33 4.298 -19.418 -5.119 1.00 0.00 H new ATOM 0 HB3 MET S 33 5.426 -18.356 -5.939 1.00 0.00 H new ATOM 0 HG2 MET S 33 5.912 -20.603 -7.367 1.00 0.00 H new ATOM 0 HG3 MET S 33 4.282 -20.986 -6.850 1.00 0.00 H new ATOM 0 HE1 MET S 33 2.072 -18.239 -8.312 1.00 0.00 H new ATOM 0 HE2 MET S 33 2.106 -20.018 -8.271 1.00 0.00 H new ATOM 0 HE3 MET S 33 2.461 -19.087 -6.796 1.00 0.00 H new ATOM 532 N PRO S 34 8.120 -18.227 -4.867 1.00 0.00 N ATOM 533 CA PRO S 34 8.972 -17.216 -4.239 1.00 0.00 C ATOM 534 C PRO S 34 8.201 -15.924 -3.898 1.00 0.00 C ATOM 535 O PRO S 34 7.640 -15.272 -4.769 1.00 0.00 O ATOM 536 CB PRO S 34 10.054 -16.944 -5.296 1.00 0.00 C ATOM 537 CG PRO S 34 9.417 -17.346 -6.630 1.00 0.00 C ATOM 538 CD PRO S 34 8.442 -18.470 -6.273 1.00 0.00 C ATOM 0 HA PRO S 34 9.374 -17.560 -3.286 1.00 0.00 H new ATOM 0 HB2 PRO S 34 10.347 -15.894 -5.299 1.00 0.00 H new ATOM 0 HB3 PRO S 34 10.954 -17.526 -5.098 1.00 0.00 H new ATOM 0 HG2 PRO S 34 8.900 -16.505 -7.091 1.00 0.00 H new ATOM 0 HG3 PRO S 34 10.170 -17.686 -7.341 1.00 0.00 H new ATOM 0 HD2 PRO S 34 7.550 -18.438 -6.898 1.00 0.00 H new ATOM 0 HD3 PRO S 34 8.895 -19.451 -6.415 1.00 0.00 H new ATOM 546 N VAL S 35 8.228 -15.586 -2.591 1.00 0.00 N ATOM 547 CA VAL S 35 7.655 -14.331 -2.111 1.00 0.00 C ATOM 548 C VAL S 35 8.706 -13.677 -1.194 1.00 0.00 C ATOM 549 O VAL S 35 9.046 -14.205 -0.142 1.00 0.00 O ATOM 550 CB VAL S 35 6.323 -14.584 -1.368 1.00 0.00 C ATOM 551 CG1 VAL S 35 5.532 -13.277 -1.202 1.00 0.00 C ATOM 552 CG2 VAL S 35 5.459 -15.639 -2.076 1.00 0.00 C ATOM 0 H VAL S 35 8.640 -16.167 -1.861 1.00 0.00 H new ATOM 0 HA VAL S 35 7.418 -13.666 -2.942 1.00 0.00 H new ATOM 0 HB VAL S 35 6.578 -14.972 -0.382 1.00 0.00 H new ATOM 0 HG11 VAL S 35 4.599 -13.481 -0.677 1.00 0.00 H new ATOM 0 HG12 VAL S 35 6.124 -12.564 -0.628 1.00 0.00 H new ATOM 0 HG13 VAL S 35 5.312 -12.858 -2.184 1.00 0.00 H new ATOM 0 HG21 VAL S 35 4.533 -15.785 -1.519 1.00 0.00 H new ATOM 0 HG22 VAL S 35 5.226 -15.300 -3.086 1.00 0.00 H new ATOM 0 HG23 VAL S 35 6.004 -16.582 -2.126 1.00 0.00 H new ATOM 562 N ILE S 36 9.231 -12.525 -1.659 1.00 0.00 N ATOM 563 CA ILE S 36 10.395 -11.927 -1.004 1.00 0.00 C ATOM 564 C ILE S 36 9.946 -11.076 0.204 1.00 0.00 C ATOM 565 O ILE S 36 9.969 -9.851 0.183 1.00 0.00 O ATOM 566 CB ILE S 36 11.227 -11.100 -2.015 1.00 0.00 C ATOM 567 CG1 ILE S 36 11.454 -11.866 -3.337 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.574 -10.686 -1.393 1.00 0.00 C ATOM 569 CD1 ILE S 36 12.215 -11.057 -4.395 1.00 0.00 C ATOM 0 H ILE S 36 8.875 -12.008 -2.463 1.00 0.00 H new ATOM 0 HA ILE S 36 11.040 -12.722 -0.630 1.00 0.00 H new ATOM 0 HB ILE S 36 10.656 -10.202 -2.252 1.00 0.00 H new ATOM 0 HG12 ILE S 36 12.006 -12.782 -3.126 1.00 0.00 H new ATOM 0 HG13 ILE S 36 10.488 -12.163 -3.745 1.00 0.00 H new ATOM 0 HG21 ILE S 36 13.146 -10.106 -2.117 1.00 0.00 H new ATOM 0 HG22 ILE S 36 12.394 -10.081 -0.504 1.00 0.00 H new ATOM 0 HG23 ILE S 36 13.137 -11.578 -1.117 1.00 0.00 H new ATOM 0 HD11 ILE S 36 12.337 -11.659 -5.295 1.00 0.00 H new ATOM 0 HD12 ILE S 36 11.654 -10.154 -4.636 1.00 0.00 H new ATOM 0 HD13 ILE S 36 13.196 -10.782 -4.007 1.00 0.00 H new ATOM 581 N ALA S 37 9.570 -11.808 1.269 1.00 0.00 N ATOM 582 CA ALA S 37 9.004 -11.190 2.469 1.00 0.00 C ATOM 583 C ALA S 37 9.878 -10.059 3.057 1.00 0.00 C ATOM 584 O ALA S 37 9.374 -9.084 3.594 1.00 0.00 O ATOM 585 CB ALA S 37 8.761 -12.277 3.521 1.00 0.00 C ATOM 0 H ALA S 37 9.650 -12.824 1.317 1.00 0.00 H new ATOM 0 HA ALA S 37 8.066 -10.717 2.177 1.00 0.00 H new ATOM 0 HB1 ALA S 37 8.339 -11.826 4.419 1.00 0.00 H new ATOM 0 HB2 ALA S 37 8.065 -13.017 3.125 1.00 0.00 H new ATOM 0 HB3 ALA S 37 9.705 -12.762 3.768 1.00 0.00 H new ATOM 591 N GLU S 38 11.208 -10.223 2.923 1.00 0.00 N ATOM 592 CA GLU S 38 12.110 -9.205 3.463 1.00 0.00 C ATOM 593 C GLU S 38 11.990 -7.856 2.717 1.00 0.00 C ATOM 594 O GLU S 38 12.126 -6.780 3.289 1.00 0.00 O ATOM 595 CB GLU S 38 13.558 -9.724 3.433 1.00 0.00 C ATOM 596 CG GLU S 38 14.071 -10.105 2.030 1.00 0.00 C ATOM 597 CD GLU S 38 15.526 -10.577 2.089 1.00 0.00 C ATOM 598 OE1 GLU S 38 16.181 -10.637 3.081 1.00 0.00 O ATOM 599 OE2 GLU S 38 15.990 -10.903 0.868 1.00 0.00 O ATOM 0 H GLU S 38 11.660 -11.015 2.466 1.00 0.00 H new ATOM 0 HA GLU S 38 11.817 -9.015 4.495 1.00 0.00 H new ATOM 0 HB2 GLU S 38 14.213 -8.960 3.851 1.00 0.00 H new ATOM 0 HB3 GLU S 38 13.632 -10.596 4.082 1.00 0.00 H new ATOM 0 HG2 GLU S 38 13.446 -10.894 1.612 1.00 0.00 H new ATOM 0 HG3 GLU S 38 13.990 -9.246 1.363 1.00 0.00 H new ATOM 607 N ALA S 39 11.745 -7.974 1.396 1.00 0.00 N ATOM 608 CA ALA S 39 11.851 -6.807 0.524 1.00 0.00 C ATOM 609 C ALA S 39 10.785 -5.753 0.850 1.00 0.00 C ATOM 610 O ALA S 39 10.944 -4.573 0.567 1.00 0.00 O ATOM 611 CB ALA S 39 11.726 -7.242 -0.940 1.00 0.00 C ATOM 0 H ALA S 39 11.481 -8.841 0.929 1.00 0.00 H new ATOM 0 HA ALA S 39 12.827 -6.352 0.692 1.00 0.00 H new ATOM 0 HB1 ALA S 39 11.806 -6.369 -1.587 1.00 0.00 H new ATOM 0 HB2 ALA S 39 12.523 -7.945 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA S 39 10.760 -7.722 -1.096 1.00 0.00 H new ATOM 617 N VAL S 40 9.704 -6.243 1.478 1.00 0.00 N ATOM 618 CA VAL S 40 8.529 -5.428 1.755 1.00 0.00 C ATOM 619 C VAL S 40 8.875 -4.210 2.642 1.00 0.00 C ATOM 620 O VAL S 40 8.253 -3.157 2.571 1.00 0.00 O ATOM 621 CB VAL S 40 7.437 -6.331 2.374 1.00 0.00 C ATOM 622 CG1 VAL S 40 7.323 -7.676 1.628 1.00 0.00 C ATOM 623 CG2 VAL S 40 7.613 -6.565 3.885 1.00 0.00 C ATOM 0 H VAL S 40 9.628 -7.207 1.802 1.00 0.00 H new ATOM 0 HA VAL S 40 8.145 -5.007 0.826 1.00 0.00 H new ATOM 0 HB VAL S 40 6.504 -5.781 2.252 1.00 0.00 H new ATOM 0 HG11 VAL S 40 6.546 -8.284 2.091 1.00 0.00 H new ATOM 0 HG12 VAL S 40 7.067 -7.493 0.584 1.00 0.00 H new ATOM 0 HG13 VAL S 40 8.276 -8.203 1.681 1.00 0.00 H new ATOM 0 HG21 VAL S 40 6.811 -7.207 4.250 1.00 0.00 H new ATOM 0 HG22 VAL S 40 8.574 -7.045 4.069 1.00 0.00 H new ATOM 0 HG23 VAL S 40 7.579 -5.609 4.408 1.00 0.00 H new ATOM 633 N GLU S 41 9.909 -4.422 3.482 1.00 0.00 N ATOM 634 CA GLU S 41 10.342 -3.386 4.412 1.00 0.00 C ATOM 635 C GLU S 41 11.390 -2.447 3.791 1.00 0.00 C ATOM 636 O GLU S 41 11.690 -1.405 4.354 1.00 0.00 O ATOM 637 CB GLU S 41 10.887 -4.059 5.685 1.00 0.00 C ATOM 638 CG GLU S 41 9.774 -4.409 6.690 1.00 0.00 C ATOM 639 CD GLU S 41 9.234 -3.135 7.357 1.00 0.00 C ATOM 640 OE1 GLU S 41 8.123 -2.704 7.236 1.00 0.00 O ATOM 641 OE2 GLU S 41 10.176 -2.546 8.117 1.00 0.00 O ATOM 0 H GLU S 41 10.445 -5.289 3.528 1.00 0.00 H new ATOM 0 HA GLU S 41 9.484 -2.762 4.662 1.00 0.00 H new ATOM 0 HB2 GLU S 41 11.423 -4.968 5.411 1.00 0.00 H new ATOM 0 HB3 GLU S 41 11.608 -3.395 6.163 1.00 0.00 H new ATOM 0 HG2 GLU S 41 8.965 -4.930 6.179 1.00 0.00 H new ATOM 0 HG3 GLU S 41 10.161 -5.088 7.449 1.00 0.00 H new ATOM 649 N ARG S 42 11.933 -2.865 2.630 1.00 0.00 N ATOM 650 CA ARG S 42 13.002 -2.093 1.995 1.00 0.00 C ATOM 651 C ARG S 42 12.442 -1.226 0.855 1.00 0.00 C ATOM 652 O ARG S 42 12.829 -0.083 0.661 1.00 0.00 O ATOM 653 CB ARG S 42 14.102 -3.043 1.494 1.00 0.00 C ATOM 654 CG ARG S 42 14.576 -4.019 2.587 1.00 0.00 C ATOM 655 CD ARG S 42 16.029 -4.475 2.405 1.00 0.00 C ATOM 656 NE ARG S 42 16.247 -5.011 1.064 1.00 0.00 N ATOM 657 CZ ARG S 42 17.480 -5.353 0.625 1.00 0.00 C ATOM 658 NH1 ARG S 42 18.531 -5.244 1.437 1.00 0.00 N ATOM 659 NH2 ARG S 42 17.640 -5.795 -0.620 1.00 0.00 N ATOM 0 H ARG S 42 11.654 -3.709 2.130 1.00 0.00 H new ATOM 0 HA ARG S 42 13.442 -1.418 2.730 1.00 0.00 H new ATOM 0 HB2 ARG S 42 13.728 -3.610 0.641 1.00 0.00 H new ATOM 0 HB3 ARG S 42 14.951 -2.458 1.140 1.00 0.00 H new ATOM 0 HG2 ARG S 42 14.472 -3.541 3.561 1.00 0.00 H new ATOM 0 HG3 ARG S 42 13.926 -4.894 2.590 1.00 0.00 H new ATOM 0 HD2 ARG S 42 16.702 -3.635 2.578 1.00 0.00 H new ATOM 0 HD3 ARG S 42 16.271 -5.235 3.148 1.00 0.00 H new ATOM 0 HE ARG S 42 15.448 -5.131 0.442 1.00 0.00 H new ATOM 0 HH11 ARG S 42 18.406 -4.903 2.390 1.00 0.00 H new ATOM 0 HH12 ARG S 42 19.460 -5.502 1.106 1.00 0.00 H new ATOM 0 HH21 ARG S 42 16.834 -5.875 -1.240 1.00 0.00 H new ATOM 0 HH22 ARG S 42 18.568 -6.054 -0.954 1.00 0.00 H new ATOM 673 N GLU S 43 11.498 -1.847 0.121 1.00 0.00 N ATOM 674 CA GLU S 43 10.815 -1.184 -0.985 1.00 0.00 C ATOM 675 C GLU S 43 10.009 0.012 -0.459 1.00 0.00 C ATOM 676 O GLU S 43 10.028 1.101 -1.008 1.00 0.00 O ATOM 677 CB GLU S 43 9.914 -2.228 -1.677 1.00 0.00 C ATOM 678 CG GLU S 43 9.180 -1.748 -2.948 1.00 0.00 C ATOM 679 CD GLU S 43 7.947 -0.872 -2.667 1.00 0.00 C ATOM 680 OE1 GLU S 43 7.717 0.170 -3.195 1.00 0.00 O ATOM 681 OE2 GLU S 43 7.137 -1.427 -1.744 1.00 0.00 O ATOM 0 H GLU S 43 11.197 -2.808 0.282 1.00 0.00 H new ATOM 0 HA GLU S 43 11.528 -0.792 -1.710 1.00 0.00 H new ATOM 0 HB2 GLU S 43 10.526 -3.091 -1.938 1.00 0.00 H new ATOM 0 HB3 GLU S 43 9.170 -2.571 -0.958 1.00 0.00 H new ATOM 0 HG2 GLU S 43 9.878 -1.186 -3.568 1.00 0.00 H new ATOM 0 HG3 GLU S 43 8.870 -2.618 -3.526 1.00 0.00 H new ATOM 689 N GLN S 44 9.300 -0.302 0.635 1.00 0.00 N ATOM 690 CA GLN S 44 8.450 0.635 1.356 1.00 0.00 C ATOM 691 C GLN S 44 9.298 1.757 2.004 1.00 0.00 C ATOM 692 O GLN S 44 10.001 1.508 2.975 1.00 0.00 O ATOM 693 CB GLN S 44 7.821 -0.220 2.462 1.00 0.00 C ATOM 694 CG GLN S 44 6.904 0.510 3.458 1.00 0.00 C ATOM 695 CD GLN S 44 6.715 -0.292 4.760 1.00 0.00 C ATOM 696 OE1 GLN S 44 6.254 0.238 5.761 1.00 0.00 O ATOM 697 NE2 GLN S 44 7.129 -1.568 4.740 1.00 0.00 N ATOM 0 H GLN S 44 9.307 -1.236 1.046 1.00 0.00 H new ATOM 0 HA GLN S 44 7.721 1.117 0.704 1.00 0.00 H new ATOM 0 HB2 GLN S 44 7.246 -1.018 1.991 1.00 0.00 H new ATOM 0 HB3 GLN S 44 8.625 -0.695 3.024 1.00 0.00 H new ATOM 0 HG2 GLN S 44 7.327 1.487 3.692 1.00 0.00 H new ATOM 0 HG3 GLN S 44 5.933 0.685 2.996 1.00 0.00 H new ATOM 0 HE21 GLN S 44 7.507 -1.968 3.881 1.00 0.00 H new ATOM 0 HE22 GLN S 44 7.066 -2.138 5.584 1.00 0.00 H new ATOM 706 N PRO S 45 9.206 3.012 1.486 1.00 0.00 N ATOM 707 CA PRO S 45 9.941 4.109 2.100 1.00 0.00 C ATOM 708 C PRO S 45 9.232 4.616 3.375 1.00 0.00 C ATOM 709 O PRO S 45 8.013 4.732 3.437 1.00 0.00 O ATOM 710 CB PRO S 45 9.959 5.180 1.015 1.00 0.00 C ATOM 711 CG PRO S 45 8.669 4.946 0.223 1.00 0.00 C ATOM 712 CD PRO S 45 8.433 3.433 0.312 1.00 0.00 C ATOM 0 HA PRO S 45 10.940 3.818 2.423 1.00 0.00 H new ATOM 0 HB2 PRO S 45 9.984 6.181 1.446 1.00 0.00 H new ATOM 0 HB3 PRO S 45 10.838 5.085 0.378 1.00 0.00 H new ATOM 0 HG2 PRO S 45 7.835 5.504 0.649 1.00 0.00 H new ATOM 0 HG3 PRO S 45 8.774 5.271 -0.812 1.00 0.00 H new ATOM 0 HD2 PRO S 45 7.374 3.202 0.430 1.00 0.00 H new ATOM 0 HD3 PRO S 45 8.772 2.924 -0.590 1.00 0.00 H new ATOM 720 N GLU S 46 10.077 4.917 4.381 1.00 0.00 N ATOM 721 CA GLU S 46 9.637 5.371 5.703 1.00 0.00 C ATOM 722 C GLU S 46 8.464 6.384 5.688 1.00 0.00 C ATOM 723 O GLU S 46 7.593 6.377 6.546 1.00 0.00 O ATOM 724 CB GLU S 46 10.846 5.939 6.477 1.00 0.00 C ATOM 725 CG GLU S 46 11.280 7.381 6.121 1.00 0.00 C ATOM 726 CD GLU S 46 11.737 7.565 4.661 1.00 0.00 C ATOM 727 OE1 GLU S 46 11.010 7.800 3.735 1.00 0.00 O ATOM 728 OE2 GLU S 46 13.073 7.445 4.551 1.00 0.00 O ATOM 0 H GLU S 46 11.091 4.849 4.292 1.00 0.00 H new ATOM 0 HA GLU S 46 9.234 4.494 6.209 1.00 0.00 H new ATOM 0 HB2 GLU S 46 10.615 5.906 7.542 1.00 0.00 H new ATOM 0 HB3 GLU S 46 11.697 5.277 6.314 1.00 0.00 H new ATOM 0 HG2 GLU S 46 10.447 8.057 6.316 1.00 0.00 H new ATOM 0 HG3 GLU S 46 12.093 7.677 6.784 1.00 0.00 H new ATOM 736 N HIS S 47 8.476 7.261 4.669 1.00 0.00 N ATOM 737 CA HIS S 47 7.523 8.367 4.639 1.00 0.00 C ATOM 738 C HIS S 47 6.082 7.946 4.278 1.00 0.00 C ATOM 739 O HIS S 47 5.279 8.789 3.899 1.00 0.00 O ATOM 740 CB HIS S 47 8.029 9.477 3.702 1.00 0.00 C ATOM 741 CG HIS S 47 8.159 9.013 2.263 1.00 0.00 C ATOM 742 ND1 HIS S 47 9.330 8.639 1.702 1.00 0.00 N ATOM 743 CD2 HIS S 47 7.153 8.935 1.282 1.00 0.00 C ATOM 744 CE1 HIS S 47 9.043 8.350 0.415 1.00 0.00 C ATOM 745 NE2 HIS S 47 7.736 8.517 0.133 1.00 0.00 N ATOM 0 H HIS S 47 9.119 7.223 3.878 1.00 0.00 H new ATOM 0 HA HIS S 47 7.463 8.749 5.658 1.00 0.00 H new ATOM 0 HB2 HIS S 47 7.345 10.324 3.746 1.00 0.00 H new ATOM 0 HB3 HIS S 47 8.998 9.831 4.054 1.00 0.00 H new ATOM 0 HD1 HIS S 47 10.242 8.586 2.157 1.00 0.00 H new ATOM 0 HD2 HIS S 47 6.107 9.166 1.420 1.00 0.00 H new ATOM 0 HE1 HIS S 47 9.777 8.022 -0.306 1.00 0.00 H new ATOM 0 HE2 HIS S 47 7.278 8.360 -0.765 1.00 0.00 H new ATOM 754 N LEU S 48 5.780 6.638 4.407 1.00 0.00 N ATOM 755 CA LEU S 48 4.409 6.191 4.195 1.00 0.00 C ATOM 756 C LEU S 48 4.082 4.940 5.038 1.00 0.00 C ATOM 757 O LEU S 48 3.247 4.127 4.660 1.00 0.00 O ATOM 758 CB LEU S 48 4.154 6.006 2.685 1.00 0.00 C ATOM 759 CG LEU S 48 5.170 5.129 1.928 1.00 0.00 C ATOM 760 CD1 LEU S 48 5.199 3.678 2.433 1.00 0.00 C ATOM 761 CD2 LEU S 48 4.880 5.175 0.422 1.00 0.00 C ATOM 0 H LEU S 48 6.447 5.905 4.648 1.00 0.00 H new ATOM 0 HA LEU S 48 3.718 6.956 4.548 1.00 0.00 H new ATOM 0 HB2 LEU S 48 3.163 5.572 2.555 1.00 0.00 H new ATOM 0 HB3 LEU S 48 4.135 6.990 2.217 1.00 0.00 H new ATOM 0 HG LEU S 48 6.160 5.541 2.121 1.00 0.00 H new ATOM 0 HD11 LEU S 48 5.933 3.109 1.862 1.00 0.00 H new ATOM 0 HD12 LEU S 48 5.471 3.665 3.488 1.00 0.00 H new ATOM 0 HD13 LEU S 48 4.214 3.229 2.307 1.00 0.00 H new ATOM 0 HD21 LEU S 48 5.602 4.553 -0.107 1.00 0.00 H new ATOM 0 HD22 LEU S 48 3.873 4.802 0.234 1.00 0.00 H new ATOM 0 HD23 LEU S 48 4.958 6.203 0.068 1.00 0.00 H new ATOM 773 N ARG S 49 4.751 4.830 6.212 1.00 0.00 N ATOM 774 CA ARG S 49 4.488 3.691 7.110 1.00 0.00 C ATOM 775 C ARG S 49 2.981 3.524 7.412 1.00 0.00 C ATOM 776 O ARG S 49 2.447 2.425 7.482 1.00 0.00 O ATOM 777 CB ARG S 49 5.244 3.866 8.445 1.00 0.00 C ATOM 778 CG ARG S 49 6.772 3.787 8.313 1.00 0.00 C ATOM 779 CD ARG S 49 7.295 2.374 8.061 1.00 0.00 C ATOM 780 NE ARG S 49 7.238 1.569 9.278 1.00 0.00 N ATOM 781 CZ ARG S 49 7.294 0.216 9.252 1.00 0.00 C ATOM 782 NH1 ARG S 49 7.193 -0.438 8.102 1.00 0.00 N ATOM 783 NH2 ARG S 49 7.456 -0.459 10.387 1.00 0.00 N ATOM 0 H ARG S 49 5.451 5.492 6.546 1.00 0.00 H new ATOM 0 HA ARG S 49 4.840 2.798 6.593 1.00 0.00 H new ATOM 0 HB2 ARG S 49 4.976 4.830 8.878 1.00 0.00 H new ATOM 0 HB3 ARG S 49 4.910 3.099 9.143 1.00 0.00 H new ATOM 0 HG2 ARG S 49 7.091 4.434 7.496 1.00 0.00 H new ATOM 0 HG3 ARG S 49 7.227 4.176 9.224 1.00 0.00 H new ATOM 0 HD2 ARG S 49 6.704 1.898 7.278 1.00 0.00 H new ATOM 0 HD3 ARG S 49 8.323 2.422 7.700 1.00 0.00 H new ATOM 0 HE ARG S 49 7.153 2.042 10.178 1.00 0.00 H new ATOM 0 HH11 ARG S 49 7.072 0.078 7.231 1.00 0.00 H new ATOM 0 HH12 ARG S 49 7.236 -1.457 8.089 1.00 0.00 H new ATOM 0 HH21 ARG S 49 7.537 0.043 11.271 1.00 0.00 H new ATOM 0 HH22 ARG S 49 7.499 -1.478 10.373 1.00 0.00 H new ATOM 797 N SER S 50 2.341 4.694 7.573 1.00 0.00 N ATOM 798 CA SER S 50 0.913 4.796 7.830 1.00 0.00 C ATOM 799 C SER S 50 0.100 4.047 6.756 1.00 0.00 C ATOM 800 O SER S 50 -0.709 3.167 7.035 1.00 0.00 O ATOM 801 CB SER S 50 0.607 6.300 7.798 1.00 0.00 C ATOM 802 OG SER S 50 1.370 6.875 6.736 1.00 0.00 O ATOM 0 H SER S 50 2.813 5.597 7.526 1.00 0.00 H new ATOM 0 HA SER S 50 0.641 4.344 8.784 1.00 0.00 H new ATOM 0 HB2 SER S 50 -0.458 6.471 7.640 1.00 0.00 H new ATOM 0 HB3 SER S 50 0.866 6.764 8.750 1.00 0.00 H new ATOM 0 HG SER S 50 1.193 7.838 6.690 1.00 0.00 H new ATOM 808 N TRP S 51 0.401 4.478 5.519 1.00 0.00 N ATOM 809 CA TRP S 51 -0.222 3.960 4.309 1.00 0.00 C ATOM 810 C TRP S 51 0.011 2.451 4.169 1.00 0.00 C ATOM 811 O TRP S 51 -0.918 1.684 3.959 1.00 0.00 O ATOM 812 CB TRP S 51 0.367 4.715 3.109 1.00 0.00 C ATOM 813 CG TRP S 51 -0.122 4.169 1.783 1.00 0.00 C ATOM 814 CD1 TRP S 51 0.631 3.403 0.889 1.00 0.00 C ATOM 815 CD2 TRP S 51 -1.414 4.359 1.174 1.00 0.00 C ATOM 816 NE1 TRP S 51 -0.118 3.131 -0.206 1.00 0.00 N ATOM 817 CE2 TRP S 51 -1.379 3.700 -0.078 1.00 0.00 C ATOM 818 CE3 TRP S 51 -2.545 5.016 1.573 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -2.472 3.737 -0.902 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -3.663 5.050 0.741 1.00 0.00 C ATOM 821 CH2 TRP S 51 -3.625 4.416 -0.500 1.00 0.00 C ATOM 0 H TRP S 51 1.093 5.205 5.339 1.00 0.00 H new ATOM 0 HA TRP S 51 -1.300 4.113 4.356 1.00 0.00 H new ATOM 0 HB2 TRP S 51 0.104 5.770 3.183 1.00 0.00 H new ATOM 0 HB3 TRP S 51 1.455 4.655 3.144 1.00 0.00 H new ATOM 0 HD1 TRP S 51 1.649 3.079 1.046 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.198 2.587 -1.009 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -2.572 5.509 2.534 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -2.443 3.242 -1.861 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -4.557 5.567 1.057 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -4.487 4.450 -1.150 1.00 0.00 H new ATOM 832 N PHE S 52 1.295 2.059 4.288 1.00 0.00 N ATOM 833 CA PHE S 52 1.600 0.649 4.062 1.00 0.00 C ATOM 834 C PHE S 52 0.928 -0.227 5.126 1.00 0.00 C ATOM 835 O PHE S 52 0.410 -1.290 4.829 1.00 0.00 O ATOM 836 CB PHE S 52 3.110 0.400 4.014 1.00 0.00 C ATOM 837 CG PHE S 52 3.428 -0.993 3.526 1.00 0.00 C ATOM 838 CD1 PHE S 52 3.152 -1.357 2.212 1.00 0.00 C ATOM 839 CD2 PHE S 52 4.017 -1.933 4.364 1.00 0.00 C ATOM 840 CE1 PHE S 52 3.498 -2.609 1.727 1.00 0.00 C ATOM 841 CE2 PHE S 52 4.363 -3.192 3.885 1.00 0.00 C ATOM 842 CZ PHE S 52 4.112 -3.526 2.563 1.00 0.00 C ATOM 0 H PHE S 52 2.085 2.659 4.524 1.00 0.00 H new ATOM 0 HA PHE S 52 1.196 0.373 3.088 1.00 0.00 H new ATOM 0 HB2 PHE S 52 3.579 1.132 3.357 1.00 0.00 H new ATOM 0 HB3 PHE S 52 3.535 0.544 5.007 1.00 0.00 H new ATOM 0 HD1 PHE S 52 2.660 -0.652 1.558 1.00 0.00 H new ATOM 0 HD2 PHE S 52 4.208 -1.683 5.397 1.00 0.00 H new ATOM 0 HE1 PHE S 52 3.289 -2.868 0.700 1.00 0.00 H new ATOM 0 HE2 PHE S 52 4.828 -3.911 4.544 1.00 0.00 H new ATOM 0 HZ PHE S 52 4.394 -4.498 2.187 1.00 0.00 H new ATOM 852 N ARG S 53 0.918 0.294 6.365 1.00 0.00 N ATOM 853 CA ARG S 53 0.217 -0.393 7.445 1.00 0.00 C ATOM 854 C ARG S 53 -1.281 -0.558 7.111 1.00 0.00 C ATOM 855 O ARG S 53 -1.848 -1.638 7.219 1.00 0.00 O ATOM 856 CB ARG S 53 0.428 0.397 8.743 1.00 0.00 C ATOM 857 CG ARG S 53 -0.235 -0.244 9.973 1.00 0.00 C ATOM 858 CD ARG S 53 -0.097 0.622 11.237 1.00 0.00 C ATOM 859 NE ARG S 53 -1.404 0.977 11.786 1.00 0.00 N ATOM 860 CZ ARG S 53 -2.224 1.894 11.220 1.00 0.00 C ATOM 861 NH1 ARG S 53 -1.865 2.513 10.097 1.00 0.00 N ATOM 862 NH2 ARG S 53 -3.392 2.172 11.795 1.00 0.00 N ATOM 0 H ARG S 53 1.376 1.165 6.632 1.00 0.00 H new ATOM 0 HA ARG S 53 0.620 -1.398 7.571 1.00 0.00 H new ATOM 0 HB2 ARG S 53 1.498 0.495 8.928 1.00 0.00 H new ATOM 0 HB3 ARG S 53 0.033 1.405 8.613 1.00 0.00 H new ATOM 0 HG2 ARG S 53 -1.292 -0.412 9.766 1.00 0.00 H new ATOM 0 HG3 ARG S 53 0.213 -1.221 10.155 1.00 0.00 H new ATOM 0 HD2 ARG S 53 0.480 0.083 11.988 1.00 0.00 H new ATOM 0 HD3 ARG S 53 0.458 1.529 10.999 1.00 0.00 H new ATOM 0 HE ARG S 53 -1.714 0.511 12.638 1.00 0.00 H new ATOM 0 HH11 ARG S 53 -0.969 2.297 9.660 1.00 0.00 H new ATOM 0 HH12 ARG S 53 -2.486 3.203 9.674 1.00 0.00 H new ATOM 0 HH21 ARG S 53 -3.663 1.696 12.655 1.00 0.00 H new ATOM 0 HH22 ARG S 53 -4.016 2.861 11.375 1.00 0.00 H new ATOM 876 N GLU S 54 -1.879 0.569 6.681 1.00 0.00 N ATOM 877 CA GLU S 54 -3.292 0.573 6.302 1.00 0.00 C ATOM 878 C GLU S 54 -3.575 -0.515 5.244 1.00 0.00 C ATOM 879 O GLU S 54 -4.486 -1.329 5.355 1.00 0.00 O ATOM 880 CB GLU S 54 -3.651 1.976 5.778 1.00 0.00 C ATOM 881 CG GLU S 54 -5.131 2.145 5.396 1.00 0.00 C ATOM 882 CD GLU S 54 -5.377 3.540 4.811 1.00 0.00 C ATOM 883 OE1 GLU S 54 -5.599 3.762 3.661 1.00 0.00 O ATOM 884 OE2 GLU S 54 -5.303 4.497 5.755 1.00 0.00 O ATOM 0 H GLU S 54 -1.410 1.470 6.591 1.00 0.00 H new ATOM 0 HA GLU S 54 -3.913 0.343 7.168 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -3.398 2.713 6.540 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -3.035 2.195 4.906 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -5.414 1.384 4.669 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -5.759 1.996 6.274 1.00 0.00 H new ATOM 892 N ARG S 55 -2.712 -0.480 4.216 1.00 0.00 N ATOM 893 CA ARG S 55 -2.847 -1.425 3.125 1.00 0.00 C ATOM 894 C ARG S 55 -2.484 -2.851 3.560 1.00 0.00 C ATOM 895 O ARG S 55 -3.010 -3.803 3.012 1.00 0.00 O ATOM 896 CB ARG S 55 -2.049 -0.949 1.900 1.00 0.00 C ATOM 897 CG ARG S 55 -2.668 0.295 1.236 1.00 0.00 C ATOM 898 CD ARG S 55 -4.100 0.038 0.738 1.00 0.00 C ATOM 899 NE ARG S 55 -4.556 1.115 -0.134 1.00 0.00 N ATOM 900 CZ ARG S 55 -5.697 1.018 -0.859 1.00 0.00 C ATOM 901 NH1 ARG S 55 -6.471 -0.060 -0.749 1.00 0.00 N ATOM 902 NH2 ARG S 55 -6.044 2.000 -1.685 1.00 0.00 N ATOM 0 H ARG S 55 -1.937 0.178 4.128 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.895 -1.465 2.829 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -1.026 -0.724 2.203 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.995 -1.757 1.170 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -2.676 1.119 1.949 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -2.044 0.605 0.398 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -4.136 -0.909 0.200 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -4.773 -0.053 1.590 1.00 0.00 H new ATOM 0 HE ARG S 55 -3.999 1.967 -0.200 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -6.206 -0.816 -0.118 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -7.329 -0.130 -1.296 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -5.452 2.826 -1.773 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -6.903 1.928 -2.231 1.00 0.00 H new ATOM 916 N LEU S 56 -1.622 -2.992 4.580 1.00 0.00 N ATOM 917 CA LEU S 56 -1.357 -4.329 5.101 1.00 0.00 C ATOM 918 C LEU S 56 -2.640 -4.906 5.711 1.00 0.00 C ATOM 919 O LEU S 56 -3.005 -6.039 5.443 1.00 0.00 O ATOM 920 CB LEU S 56 -0.219 -4.326 6.137 1.00 0.00 C ATOM 921 CG LEU S 56 1.196 -4.344 5.531 1.00 0.00 C ATOM 922 CD1 LEU S 56 2.230 -4.058 6.629 1.00 0.00 C ATOM 923 CD2 LEU S 56 1.511 -5.682 4.841 1.00 0.00 C ATOM 0 H LEU S 56 -1.120 -2.231 5.038 1.00 0.00 H new ATOM 0 HA LEU S 56 -1.033 -4.958 4.272 1.00 0.00 H new ATOM 0 HB2 LEU S 56 -0.320 -3.442 6.766 1.00 0.00 H new ATOM 0 HB3 LEU S 56 -0.334 -5.194 6.786 1.00 0.00 H new ATOM 0 HG LEU S 56 1.243 -3.567 4.768 1.00 0.00 H new ATOM 0 HD11 LEU S 56 3.231 -4.071 6.198 1.00 0.00 H new ATOM 0 HD12 LEU S 56 2.036 -3.078 7.066 1.00 0.00 H new ATOM 0 HD13 LEU S 56 2.158 -4.821 7.404 1.00 0.00 H new ATOM 0 HD21 LEU S 56 2.519 -5.650 4.428 1.00 0.00 H new ATOM 0 HD22 LEU S 56 1.442 -6.491 5.568 1.00 0.00 H new ATOM 0 HD23 LEU S 56 0.795 -5.854 4.037 1.00 0.00 H new ATOM 935 N ILE S 57 -3.324 -4.064 6.508 1.00 0.00 N ATOM 936 CA ILE S 57 -4.586 -4.493 7.116 1.00 0.00 C ATOM 937 C ILE S 57 -5.582 -4.918 6.013 1.00 0.00 C ATOM 938 O ILE S 57 -6.117 -6.022 6.000 1.00 0.00 O ATOM 939 CB ILE S 57 -5.136 -3.371 8.028 1.00 0.00 C ATOM 940 CG1 ILE S 57 -4.143 -3.039 9.164 1.00 0.00 C ATOM 941 CG2 ILE S 57 -6.513 -3.734 8.613 1.00 0.00 C ATOM 942 CD1 ILE S 57 -4.434 -1.703 9.857 1.00 0.00 C ATOM 0 H ILE S 57 -3.032 -3.114 6.738 1.00 0.00 H new ATOM 0 HA ILE S 57 -4.423 -5.365 7.749 1.00 0.00 H new ATOM 0 HB ILE S 57 -5.259 -2.486 7.404 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -4.170 -3.838 9.905 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -3.132 -3.016 8.757 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -6.865 -2.921 9.248 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -7.223 -3.894 7.801 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -6.428 -4.645 9.205 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -3.699 -1.533 10.644 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -4.378 -0.895 9.128 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -5.433 -1.729 10.293 1.00 0.00 H new ATOM 954 N ALA S 58 -5.754 -3.984 5.059 1.00 0.00 N ATOM 955 CA ALA S 58 -6.658 -4.250 3.943 1.00 0.00 C ATOM 956 C ALA S 58 -6.253 -5.515 3.151 1.00 0.00 C ATOM 957 O ALA S 58 -7.086 -6.267 2.667 1.00 0.00 O ATOM 958 CB ALA S 58 -6.691 -3.023 3.026 1.00 0.00 C ATOM 0 H ALA S 58 -5.295 -3.073 5.042 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.653 -4.441 4.344 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -7.364 -3.212 2.189 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -7.045 -2.158 3.588 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.688 -2.824 2.648 1.00 0.00 H new ATOM 964 N HIS S 59 -4.928 -5.709 3.044 1.00 0.00 N ATOM 965 CA HIS S 59 -4.403 -6.815 2.251 1.00 0.00 C ATOM 966 C HIS S 59 -4.375 -8.131 3.055 1.00 0.00 C ATOM 967 O HIS S 59 -4.284 -9.207 2.477 1.00 0.00 O ATOM 968 CB HIS S 59 -3.018 -6.484 1.679 1.00 0.00 C ATOM 969 CG HIS S 59 -3.117 -5.554 0.479 1.00 0.00 C ATOM 970 ND1 HIS S 59 -2.494 -5.804 -0.690 1.00 0.00 N ATOM 971 CD2 HIS S 59 -3.771 -4.313 0.351 1.00 0.00 C ATOM 972 CE1 HIS S 59 -2.747 -4.757 -1.493 1.00 0.00 C ATOM 973 NE2 HIS S 59 -3.515 -3.841 -0.890 1.00 0.00 N ATOM 0 H HIS S 59 -4.220 -5.124 3.489 1.00 0.00 H new ATOM 0 HA HIS S 59 -5.083 -6.961 1.412 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.406 -6.019 2.452 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.515 -7.405 1.386 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -4.369 -3.826 1.107 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -2.376 -4.665 -2.503 1.00 0.00 H new ATOM 0 HE2 HIS S 59 -3.842 -2.961 -1.288 1.00 0.00 H new ATOM 982 N ARG S 60 -4.502 -8.022 4.391 1.00 0.00 N ATOM 983 CA ARG S 60 -4.743 -9.212 5.205 1.00 0.00 C ATOM 984 C ARG S 60 -6.157 -9.726 4.898 1.00 0.00 C ATOM 985 O ARG S 60 -6.380 -10.898 4.618 1.00 0.00 O ATOM 986 CB ARG S 60 -4.574 -8.889 6.700 1.00 0.00 C ATOM 987 CG ARG S 60 -3.102 -8.790 7.127 1.00 0.00 C ATOM 988 CD ARG S 60 -2.950 -8.201 8.535 1.00 0.00 C ATOM 989 NE ARG S 60 -1.557 -8.245 8.975 1.00 0.00 N ATOM 990 CZ ARG S 60 -1.013 -9.309 9.613 1.00 0.00 C ATOM 991 NH1 ARG S 60 -1.745 -10.396 9.848 1.00 0.00 N ATOM 992 NH2 ARG S 60 0.259 -9.264 10.005 1.00 0.00 N ATOM 0 H ARG S 60 -4.443 -7.146 4.911 1.00 0.00 H new ATOM 0 HA ARG S 60 -4.016 -9.987 4.963 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -5.076 -7.947 6.922 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -5.068 -9.660 7.291 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -2.649 -9.781 7.098 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -2.559 -8.170 6.414 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -3.305 -7.170 8.542 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -3.574 -8.757 9.235 1.00 0.00 H new ATOM 0 HE ARG S 60 -0.965 -7.435 8.793 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -2.719 -10.430 9.547 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -1.332 -11.195 10.329 1.00 0.00 H new ATOM 0 HH21 ARG S 60 0.819 -8.431 9.824 1.00 0.00 H new ATOM 0 HH22 ARG S 60 0.673 -10.063 10.486 1.00 0.00 H new ATOM 1006 N LEU S 61 -7.084 -8.749 4.905 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.459 -9.056 4.520 1.00 0.00 C ATOM 1008 C LEU S 61 -8.514 -9.603 3.078 1.00 0.00 C ATOM 1009 O LEU S 61 -9.225 -10.554 2.782 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.338 -7.806 4.692 1.00 0.00 C ATOM 1011 CG LEU S 61 -9.435 -7.322 6.152 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -10.035 -5.913 6.221 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -10.254 -8.293 7.016 1.00 0.00 C ATOM 0 H LEU S 61 -6.909 -7.778 5.164 1.00 0.00 H new ATOM 0 HA LEU S 61 -8.849 -9.837 5.173 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -8.937 -7.001 4.076 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -10.340 -8.022 4.321 1.00 0.00 H new ATOM 0 HG LEU S 61 -8.421 -7.290 6.552 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -10.093 -5.593 7.261 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -9.404 -5.221 5.663 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -11.035 -5.922 5.787 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -10.301 -7.919 8.039 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -11.263 -8.376 6.613 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -9.780 -9.274 7.010 1.00 0.00 H new ATOM 1025 N ALA S 62 -7.683 -8.990 2.209 1.00 0.00 N ATOM 1026 CA ALA S 62 -7.542 -9.517 0.852 1.00 0.00 C ATOM 1027 C ALA S 62 -7.085 -10.987 0.870 1.00 0.00 C ATOM 1028 O ALA S 62 -7.660 -11.838 0.207 1.00 0.00 O ATOM 1029 CB ALA S 62 -6.575 -8.669 0.020 1.00 0.00 C ATOM 0 H ALA S 62 -7.124 -8.163 2.418 1.00 0.00 H new ATOM 0 HA ALA S 62 -8.525 -9.469 0.384 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -6.493 -9.089 -0.983 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -6.949 -7.647 -0.043 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -5.593 -8.667 0.493 1.00 0.00 H new ATOM 1035 N SER S 63 -6.035 -11.233 1.682 1.00 0.00 N ATOM 1036 CA SER S 63 -5.415 -12.554 1.746 1.00 0.00 C ATOM 1037 C SER S 63 -6.454 -13.671 1.946 1.00 0.00 C ATOM 1038 O SER S 63 -6.424 -14.685 1.261 1.00 0.00 O ATOM 1039 CB SER S 63 -4.358 -12.632 2.864 1.00 0.00 C ATOM 1040 OG SER S 63 -3.274 -11.737 2.684 1.00 0.00 O ATOM 0 H SER S 63 -5.609 -10.536 2.293 1.00 0.00 H new ATOM 0 HA SER S 63 -4.925 -12.705 0.784 1.00 0.00 H new ATOM 0 HB2 SER S 63 -4.837 -12.422 3.820 1.00 0.00 H new ATOM 0 HB3 SER S 63 -3.972 -13.650 2.918 1.00 0.00 H new ATOM 0 HG SER S 63 -3.617 -10.826 2.574 1.00 0.00 H new ATOM 1046 N VAL S 64 -7.372 -13.435 2.909 1.00 0.00 N ATOM 1047 CA VAL S 64 -8.313 -14.511 3.229 1.00 0.00 C ATOM 1048 C VAL S 64 -9.242 -14.827 2.036 1.00 0.00 C ATOM 1049 O VAL S 64 -9.543 -15.979 1.752 1.00 0.00 O ATOM 1050 CB VAL S 64 -9.080 -14.251 4.548 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -8.131 -13.807 5.671 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -10.258 -13.271 4.433 1.00 0.00 C ATOM 0 H VAL S 64 -7.475 -12.571 3.441 1.00 0.00 H new ATOM 0 HA VAL S 64 -7.726 -15.412 3.408 1.00 0.00 H new ATOM 0 HB VAL S 64 -9.521 -15.216 4.797 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -8.702 -13.633 6.583 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -7.390 -14.586 5.850 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -7.626 -12.886 5.378 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -10.731 -13.155 5.408 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -9.894 -12.303 4.088 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -10.986 -13.659 3.721 1.00 0.00 H new ATOM 1062 N ASN S 65 -9.670 -13.743 1.349 1.00 0.00 N ATOM 1063 CA ASN S 65 -10.603 -13.926 0.231 1.00 0.00 C ATOM 1064 C ASN S 65 -9.863 -14.088 -1.111 1.00 0.00 C ATOM 1065 O ASN S 65 -10.475 -14.245 -2.157 1.00 0.00 O ATOM 1066 CB ASN S 65 -11.693 -12.838 0.203 1.00 0.00 C ATOM 1067 CG ASN S 65 -11.247 -11.475 -0.342 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -11.363 -11.187 -1.522 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -10.821 -10.616 0.582 1.00 0.00 N ATOM 0 H ASN S 65 -9.396 -12.779 1.541 1.00 0.00 H new ATOM 0 HA ASN S 65 -11.131 -14.865 0.396 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -12.526 -13.197 -0.401 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -12.071 -12.700 1.216 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -10.573 -9.663 0.316 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -10.743 -10.911 1.555 1.00 0.00 H new